============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. HIS 1 0.900 9.197 -9.009 64.150 -99.200 -91.000 PHE 4 1.000 6.628 -12.235 57.759 -99.200 -91.000 TRP 6 1.040 14.710 -19.495 59.229 -99.200 -91.000 TRP6 6 1.020 13.283 -20.382 60.896 -99.200 -91.000 HIS 10 0.900 10.057 -23.875 60.629 -99.200 -91.000 PHE 11 1.000 2.370 -22.039 57.849 -99.200 -91.000 TYR 13 0.840 11.657 -24.761 52.983 -99.200 -91.000 HIS 23 0.900 -7.980 -35.856 43.113 -99.200 -91.000 PHE 34 1.000 -21.447 -19.412 53.972 -99.200 -91.000 PHE 38 1.000 -21.662 -25.738 56.822 -99.200 -91.000 TYR 47 0.840 -7.351 -37.277 57.780 -99.200 -91.000 TYR 54 0.840 -7.129 -31.768 40.766 -99.200 -91.000 PHE 57 1.000 -15.096 -21.223 41.086 -99.200 -91.000 TYR 65 0.840 -5.741 -19.959 35.515 -99.200 -91.000 TRP 72 1.040 -13.773 -22.194 46.660 -99.200 -91.000 TRP6 72 1.020 -12.714 -23.384 48.407 -99.200 -91.000 PHE 73 1.000 -8.093 -21.335 49.189 -99.200 -91.000 PHE 74 1.000 -11.524 -11.603 45.358 -99.200 -91.000 HIS 78 0.900 -14.074 -10.192 49.276 -99.200 -91.000 TYR 85 0.840 -23.865 -15.808 53.495 -99.200 -91.000 PHE 88 1.000 -16.477 -14.014 60.774 -99.200 -91.000 TYR 90 0.840 -18.759 -4.562 57.297 -99.200 -91.000 TYR 96 0.840 -15.621 -3.672 54.159 -99.200 -91.000 HIS 110 0.900 -23.773 -19.984 67.050 -99.200 -91.000 TYR 113 0.840 -23.491 -22.477 58.408 -99.200 -91.000 PHE 114 1.000 -18.769 -18.208 64.083 -99.200 -91.000 PHE 116 1.000 -17.056 -23.527 55.173 -99.200 -91.000 PHE 120 1.000 -12.021 -20.230 52.811 -99.200 -91.000 PHE 126 1.000 -1.092 -28.135 54.271 -99.200 -91.000 HIS 127 0.900 -3.732 -26.390 49.745 -99.200 -91.000 PHE 130 1.000 -0.672 -14.018 49.740 -99.200 -91.000 PHE 135 1.000 -10.680 -13.603 60.678 -99.200 -91.000 PHE 139 1.000 -10.441 -14.207 65.298 -99.200 -91.000 TYR 140 0.840 -5.043 -12.048 62.026 -99.200 -91.000 PHE 160 1.000 -14.547 -3.235 79.631 -99.200 -91.000 TYR 161 0.840 -7.195 2.574 76.640 -99.200 -91.000 TRP 166 1.040 -9.773 7.277 87.324 -99.200 -91.000 TRP6 166 1.020 -10.392 6.239 89.354 -99.200 -91.000 TYR 180 0.840 -18.627 -6.877 95.171 -99.200 -91.000 PHE 181 1.000 -11.248 -9.804 91.030 -99.200 -91.000 HIS 194 0.900 -18.579 -14.648 82.907 -99.200 -91.000 TYR 213 0.840 -12.443 -5.532 87.940 -99.200 -91.000 TRP 220 1.040 -16.891 -10.548 80.232 -99.200 -91.000 TRP6 220 1.020 -17.696 -8.345 79.960 -99.200 -91.000 PHE 222 1.000 -9.718 -7.405 73.024 -99.200 -91.000 PHE 233 1.000 -11.160 -18.938 63.094 -99.200 -91.000 PHE 237 1.000 -5.844 -21.705 61.320 -99.200 -91.000 TRP 245 1.040 2.261 -27.455 62.223 -99.200 -91.000 TRP6 245 1.020 1.452 -28.263 60.153 -99.200 -91.000 TYR 248 0.840 9.712 -21.120 66.236 -99.200 -91.000 PHE 249 1.000 4.828 -17.326 60.935 -99.200 -91.000 TRP 269 1.040 1.653 7.012 55.105 -99.200 -91.000 TRP6 269 1.020 3.217 5.291 55.556 -99.200 -91.000 TYR 275 0.840 1.908 16.143 59.274 -99.200 -91.000 HIS 277 0.900 -0.416 20.123 70.045 -99.200 -91.000 TYR 278 0.840 5.745 16.519 65.586 -99.200 -91.000 TRP 287 1.040 15.217 14.869 60.652 -99.200 -91.000 TRP6 287 1.020 15.588 15.583 62.876 -99.200 -91.000 PHE 288 1.000 6.362 9.182 59.674 -99.200 -91.000 TRP 289 1.040 6.159 12.582 55.771 -99.200 -91.000 TRP6 289 1.020 4.784 10.717 55.285 -99.200 -91.000 PHE 291 1.000 11.923 4.787 59.670 -99.200 -91.000 PHE 306 1.000 3.489 1.595 67.063 -99.200 -91.000 PHE 318 1.000 -1.640 5.528 53.284 -99.200 -91.000 PHE 330 1.000 0.165 7.276 59.536 -99.200 -91.000 TRP 340 1.040 8.447 11.102 77.184 -99.200 -91.000 TRP6 340 1.020 6.146 11.437 77.606 -99.200 -91.000 HIS 345 0.900 -3.029 7.074 71.405 -99.200 -91.000 PHE 348 1.000 -9.413 8.056 68.817 -99.200 -91.000 TYR 356 0.840 12.097 10.303 69.278 -99.200 -91.000 TYR 359 0.840 16.886 9.743 59.329 -99.200 -91.000 PHE 368 1.000 13.014 -1.184 71.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nd7A1 HIS 544 HA 0.02 -0.01 0.14 -0.75 4.63 4.03 1nd7A1 HIS 544 HB2 -0.01 -0.01 -0.07 -0.04 3.26 3.13 1nd7A1 HIS 544 HB3 -0.03 0.11 0.04 -0.04 3.20 3.28 1nd7A1 HIS 544 HD2 0.05 -0.27 0.06 -0.04 6.97 6.76 1nd7A1 HIS 544 HE1 -0.02 0.06 0.00 -0.04 7.75 7.75 1nd7A1 MET 545 H 0.31 0.09 -0.01 -0.55 8.47 8.31 1nd7A1 MET 545 HA 0.05 0.23 0.88 -0.75 4.52 4.92 1nd7A1 MET 545 HB2 -0.20 -0.12 0.18 -0.04 2.15 1.97 1nd7A1 MET 545 HB3 -0.07 0.03 0.10 -0.04 2.03 2.06 1nd7A1 MET 545 HG2 -0.09 0.06 -0.10 -0.04 2.63 2.46 1nd7A1 MET 545 HG3 -0.24 -0.06 -0.64 -0.04 2.56 1.58 1nd7A1 MET 545 HE3 -0.75 0.01 -0.09 -0.04 2.10 1.23 1nd7A1 GLY 546 H 0.01 0.24 0.10 -0.55 8.43 8.24 1nd7A1 GLY 546 HA2 0.15 0.12 0.57 -0.51 4.01 4.34 1nd7A1 GLY 546 HA3 0.10 0.10 0.41 -0.51 4.01 4.12 1nd7A1 PHE 547 H 0.36 0.33 -0.91 -0.55 8.34 7.57 1nd7A1 PHE 547 HA 0.24 0.11 0.37 -0.75 4.62 4.59 1nd7A1 PHE 547 HB2 0.23 0.10 0.02 -0.04 3.15 3.46 1nd7A1 PHE 547 HB3 0.15 0.01 0.01 -0.04 3.06 3.18 1nd7A1 PHE 547 HD2 0.21 -0.03 -0.00 -0.04 7.28 7.41 1nd7A1 PHE 547 HE2 0.12 0.03 -0.08 -0.04 7.38 7.41 1nd7A1 PHE 547 HZ -0.04 0.11 -0.08 -0.04 7.32 7.27 1nd7A1 ARG 548 H 0.17 0.20 -0.11 -0.55 8.46 8.17 1nd7A1 ARG 548 HA -0.17 0.11 0.37 -0.75 4.34 3.90 1nd7A1 ARG 548 HB2 0.04 0.02 0.10 -0.04 1.90 2.03 1nd7A1 ARG 548 HB3 0.09 -0.02 0.05 -0.04 1.80 1.88 1nd7A1 ARG 548 HG2 -0.05 0.02 0.05 -0.04 1.67 1.66 1nd7A1 ARG 548 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 1nd7A1 ARG 548 HD2 0.01 -0.01 -0.52 -0.04 3.22 2.66 1nd7A1 ARG 548 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1nd7A1 TRP 549 H 0.29 0.10 -0.35 -0.55 7.97 7.47 1nd7A1 TRP 549 HA 0.01 0.07 0.45 -0.75 4.62 4.40 1nd7A1 TRP 549 HB2 0.02 -0.05 0.09 -0.04 3.23 3.25 1nd7A1 TRP 549 HB3 0.03 0.15 0.13 -0.04 3.23 3.49 1nd7A1 TRP 549 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 1nd7A1 TRP 549 HE1 0.05 0.02 -0.01 -0.04 10.20 10.21 1nd7A1 TRP 549 HE3 0.01 0.05 -0.27 -0.04 7.59 7.33 1nd7A1 TRP 549 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 1nd7A1 TRP 549 HZ3 0.06 0.04 -0.04 -0.04 7.13 7.14 1nd7A1 TRP 549 HH2 -0.41 0.04 -0.03 -0.04 7.19 6.76 1nd7A1 LYS 550 H 0.39 0.43 -0.07 -0.55 8.42 8.62 1nd7A1 LYS 550 HA 0.06 0.04 0.41 -0.75 4.32 4.08 1nd7A1 LYS 550 HB2 0.35 0.07 0.11 -0.04 1.87 2.36 1nd7A1 LYS 550 HB3 -0.42 0.01 -0.04 -0.04 1.79 1.31 1nd7A1 LYS 550 HG2 0.40 -0.02 0.01 -0.04 1.46 1.81 1nd7A1 LYS 550 HG3 0.41 0.17 0.06 -0.04 1.46 2.06 1nd7A1 LYS 550 HD2 0.35 -0.11 -0.04 -0.04 1.69 1.85 1nd7A1 LYS 550 HD3 -0.01 0.23 -0.12 -0.04 1.68 1.75 1nd7A1 LYS 550 HE2 0.07 0.01 0.01 -0.04 2.99 3.04 1nd7A1 LYS 550 HE3 0.20 -0.19 -0.13 -0.04 2.99 2.82 1nd7A1 LEU 551 H -0.02 0.49 -0.25 -0.55 8.37 8.05 1nd7A1 LEU 551 HA 0.23 0.08 0.42 -0.75 4.35 4.32 1nd7A1 LEU 551 HB2 -0.46 0.02 0.07 -0.04 1.64 1.23 1nd7A1 LEU 551 HB3 -0.24 0.06 0.16 -0.04 1.64 1.58 1nd7A1 LEU 551 HG -0.12 -0.00 -0.17 -0.04 1.64 1.31 1nd7A1 LEU 551 HD13 -0.05 0.01 0.01 -0.04 0.93 0.87 1nd7A1 LEU 551 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.58 1nd7A1 ALA 552 H -0.25 0.51 -0.03 -0.55 8.40 8.08 1nd7A1 ALA 552 HA -0.47 0.03 0.43 -0.75 4.34 3.58 1nd7A1 ALA 552 HB3 -0.45 0.01 0.12 -0.04 1.41 1.05 1nd7A1 HIS 553 H -0.56 0.57 -0.25 -0.55 8.41 7.62 1nd7A1 HIS 553 HA -0.40 -0.03 0.40 -0.75 4.63 3.85 1nd7A1 HIS 553 HB2 -1.77 -0.03 0.11 -0.04 3.26 1.52 1nd7A1 HIS 553 HB3 -0.66 0.15 0.17 -0.04 3.20 2.82 1nd7A1 HIS 553 HD2 -0.07 0.06 -0.08 -0.04 6.97 6.84 1nd7A1 HIS 553 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1nd7A1 PHE 554 H 0.05 0.47 -0.19 -0.55 8.34 8.12 1nd7A1 PHE 554 HA -0.22 0.03 0.47 -0.75 4.62 4.15 1nd7A1 PHE 554 HB2 0.39 0.01 0.13 -0.04 3.15 3.64 1nd7A1 PHE 554 HB3 0.07 0.07 0.18 -0.04 3.06 3.34 1nd7A1 PHE 554 HD2 0.11 0.05 -0.05 -0.04 7.28 7.35 1nd7A1 PHE 554 HE2 0.25 0.09 -0.16 -0.04 7.38 7.53 1nd7A1 PHE 554 HZ 0.23 0.00 -0.18 -0.04 7.32 7.33 1nd7A1 ARG 555 H -0.16 0.59 -0.02 -0.55 8.46 8.31 1nd7A1 ARG 555 HA -0.33 0.10 0.42 -0.75 4.34 3.77 1nd7A1 ARG 555 HB2 -0.48 0.06 0.21 -0.04 1.90 1.65 1nd7A1 ARG 555 HB3 -0.27 -0.05 0.03 -0.04 1.80 1.48 1nd7A1 ARG 555 HG2 -0.10 0.17 0.08 -0.04 1.67 1.78 1nd7A1 ARG 555 HG3 -0.20 -0.11 -0.00 -0.04 1.67 1.31 1nd7A1 ARG 555 HD2 -0.09 -0.03 0.01 -0.04 3.22 3.07 1nd7A1 ARG 555 HD3 -0.15 -0.02 0.02 -0.04 3.22 3.03 1nd7A1 TYR 556 H -0.45 0.62 -0.13 -0.55 8.29 7.77 1nd7A1 TYR 556 HA -0.24 -0.02 0.44 -0.75 4.56 3.98 1nd7A1 TYR 556 HB2 -0.32 0.14 0.17 -0.04 3.06 3.01 1nd7A1 TYR 556 HB3 -0.22 -0.07 0.03 -0.04 2.98 2.67 1nd7A1 TYR 556 HD2 -0.17 -0.02 -0.04 -0.04 7.15 6.89 1nd7A1 TYR 556 HE2 -0.10 -0.04 -0.03 -0.04 6.85 6.64 1nd7A1 LEU 557 H -0.48 0.52 -0.17 -0.55 8.37 7.69 1nd7A1 LEU 557 HA -0.52 -0.06 0.43 -0.75 4.35 3.44 1nd7A1 LEU 557 HB2 -0.71 0.17 0.30 -0.04 1.64 1.35 1nd7A1 LEU 557 HB3 -1.11 0.03 -0.01 -0.04 1.64 0.51 1nd7A1 LEU 557 HG -0.76 -0.04 0.05 -0.04 1.64 0.85 1nd7A1 LEU 557 HD13 -0.58 -0.01 0.03 -0.04 0.93 0.32 1nd7A1 LEU 557 HD23 -0.95 -0.02 0.04 -0.04 0.89 -0.08 1nd7A1 CYS 558 H -0.70 0.54 -0.11 -0.55 8.50 7.68 1nd7A1 CYS 558 HA -0.53 0.03 0.48 -0.75 4.58 3.80 1nd7A1 CYS 558 HB2 -0.71 0.07 0.23 -0.04 2.97 2.51 1nd7A1 CYS 558 HB3 -1.43 0.10 0.12 -0.04 2.97 1.72 1nd7A1 GLN 559 H -0.33 0.53 -0.03 -0.55 8.47 8.09 1nd7A1 GLN 559 HA -0.16 0.04 0.47 -0.75 4.36 3.95 1nd7A1 GLN 559 HB2 -0.09 0.05 0.22 -0.04 2.15 2.29 1nd7A1 GLN 559 HB3 -0.07 -0.09 0.02 -0.04 2.02 1.84 1nd7A1 GLN 559 HG2 -0.08 -0.06 0.05 -0.04 2.40 2.27 1nd7A1 GLN 559 HG3 -0.18 0.14 0.08 -0.04 2.39 2.39 1nd7A1 GLN 559 HE21 -0.02 -0.10 -0.05 -0.04 6.97 6.77 1nd7A1 GLN 559 HE22 -0.10 0.06 -0.02 -0.04 7.69 7.59 1nd7A1 SER 560 H -0.19 0.61 -0.04 -0.55 8.46 8.30 1nd7A1 SER 560 HA -0.07 -0.03 0.46 -0.75 4.49 4.10 1nd7A1 SER 560 HB2 -0.10 -0.11 0.10 -0.04 3.95 3.80 1nd7A1 SER 560 HB3 -0.14 -0.04 0.14 -0.04 3.93 3.84 1nd7A1 ASN 561 H -0.11 0.33 -0.42 -0.55 8.53 7.79 1nd7A1 ASN 561 HA 0.09 0.04 0.75 -0.75 4.76 4.89 1nd7A1 ASN 561 HB2 0.27 0.13 0.16 -0.04 2.88 3.40 1nd7A1 ASN 561 HB3 0.45 -0.06 0.16 -0.04 2.79 3.30 1nd7A1 ASN 561 HD21 -0.40 -0.19 0.02 -0.04 7.03 6.42 1nd7A1 ASN 561 HD22 -0.56 0.79 0.18 -0.04 7.74 8.11 1nd7A1 ALA 562 H 0.08 0.27 -0.33 -0.55 8.40 7.88 1nd7A1 ALA 562 HA 0.39 0.13 0.50 -0.75 4.34 4.60 1nd7A1 ALA 562 HB3 0.10 -0.03 0.12 -0.04 1.41 1.57 1nd7A1 LEU 563 H 0.14 0.55 0.16 -0.55 8.37 8.68 1nd7A1 LEU 563 HA 0.06 0.14 0.91 -0.75 4.35 4.71 1nd7A1 LEU 563 HB2 0.08 -0.02 -0.12 -0.04 1.64 1.53 1nd7A1 LEU 563 HB3 0.06 -0.08 0.02 -0.04 1.64 1.60 1nd7A1 LEU 563 HG 0.06 0.21 -0.06 -0.04 1.64 1.80 1nd7A1 LEU 563 HD13 0.06 0.04 0.02 -0.04 0.93 1.00 1nd7A1 LEU 563 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1nd7A1 PRO 564 HA 0.08 0.09 0.48 -0.51 4.44 4.57 1nd7A1 PRO 564 HB2 0.05 -0.08 0.11 -0.04 2.28 2.31 1nd7A1 PRO 564 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1nd7A1 PRO 564 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.00 1nd7A1 PRO 564 HG3 0.03 -0.00 0.07 -0.04 2.03 2.08 1nd7A1 PRO 564 HD2 0.04 0.09 0.20 -0.04 3.68 3.96 1nd7A1 PRO 564 HD3 0.04 0.20 0.21 -0.04 3.65 4.05 1nd7A1 SER 565 H 0.09 0.01 0.18 -0.55 8.46 8.20 1nd7A1 SER 565 HA 0.16 -0.04 0.36 -0.75 4.49 4.22 1nd7A1 SER 565 HB2 0.04 -0.07 -0.05 -0.04 3.95 3.83 1nd7A1 SER 565 HB3 0.04 0.32 0.05 -0.04 3.93 4.29 1nd7A1 HIS 566 H -0.10 0.16 0.23 -0.55 8.41 8.15 1nd7A1 HIS 566 HA 0.10 0.21 0.74 -0.75 4.63 4.93 1nd7A1 HIS 566 HB2 0.31 0.14 -0.02 -0.04 3.26 3.65 1nd7A1 HIS 566 HB3 0.23 -0.01 -0.31 -0.04 3.20 3.06 1nd7A1 HIS 566 HD2 -0.19 0.02 -0.37 -0.04 6.97 6.39 1nd7A1 HIS 566 HE1 -0.13 -0.02 -0.04 -0.04 7.75 7.52 1nd7A1 VAL 567 H 0.20 0.81 0.30 -0.55 8.24 8.99 1nd7A1 VAL 567 HA -0.10 0.11 0.92 -0.75 4.13 4.30 1nd7A1 VAL 567 HB -0.04 -0.02 -0.04 -0.04 2.12 1.98 1nd7A1 VAL 567 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 1nd7A1 VAL 567 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1nd7A1 LYS 568 H -0.06 0.00 0.15 -0.55 8.42 7.95 1nd7A1 LYS 568 HA 0.05 0.23 0.98 -0.75 4.32 4.83 1nd7A1 LYS 568 HB2 -0.02 -0.00 0.01 -0.04 1.87 1.82 1nd7A1 LYS 568 HB3 0.03 0.00 -0.02 -0.04 1.79 1.76 1nd7A1 LYS 568 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.35 1nd7A1 LYS 568 HG3 -0.05 -0.01 -0.01 -0.04 1.46 1.35 1nd7A1 LYS 568 HD2 -0.09 0.01 0.04 -0.04 1.69 1.60 1nd7A1 LYS 568 HD3 -0.12 0.00 0.03 -0.04 1.68 1.55 1nd7A1 LYS 568 HE2 -0.08 0.00 0.26 -0.04 2.99 3.13 1nd7A1 LYS 568 HE3 -0.08 0.01 0.10 -0.04 2.99 2.98 1nd7A1 ILE 569 H -0.14 0.64 0.23 -0.55 8.25 8.43 1nd7A1 ILE 569 HA -0.18 0.20 0.93 -0.75 4.18 4.38 1nd7A1 ILE 569 HB -0.65 -0.09 0.04 -0.04 1.89 1.15 1nd7A1 ILE 569 HG12 -0.21 0.12 -0.25 -0.04 1.49 1.11 1nd7A1 ILE 569 HG13 -0.28 -0.03 -0.56 -0.04 1.21 0.30 1nd7A1 ILE 569 HG23 -0.53 -0.01 -0.23 -0.04 0.93 0.12 1nd7A1 ILE 569 HD13 -0.65 0.01 -0.15 -0.04 0.88 0.05 1nd7A1 ASN 570 H -0.12 0.25 0.02 -0.55 8.53 8.13 1nd7A1 ASN 570 HA -0.12 0.38 0.92 -0.75 4.76 5.18 1nd7A1 ASN 570 HB2 -0.07 0.01 0.13 -0.04 2.88 2.91 1nd7A1 ASN 570 HB3 -0.05 -0.04 0.03 -0.04 2.79 2.69 1nd7A1 ASN 570 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.90 1nd7A1 ASN 570 HD22 -0.05 0.00 -0.09 -0.04 7.74 7.56 1nd7A1 VAL 571 H -0.19 0.33 0.15 -0.55 8.24 7.97 1nd7A1 VAL 571 HA -0.05 0.21 0.86 -0.75 4.13 4.39 1nd7A1 VAL 571 HB -0.00 -0.03 -0.04 -0.04 2.12 2.00 1nd7A1 VAL 571 HG13 -0.03 0.02 -0.43 -0.04 0.97 0.49 1nd7A1 VAL 571 HG23 -0.31 0.00 -0.19 -0.04 0.95 0.40 1nd7A1 SER 572 H 0.02 0.20 0.00 -0.55 8.46 8.13 1nd7A1 SER 572 HA 0.08 0.05 0.65 -0.75 4.49 4.53 1nd7A1 SER 572 HB2 0.05 -0.07 -0.11 -0.04 3.95 3.78 1nd7A1 SER 572 HB3 0.06 0.07 -0.02 -0.04 3.93 4.00 1nd7A1 ARG 573 H 0.16 0.18 0.11 -0.55 8.46 8.36 1nd7A1 ARG 573 HA 0.26 0.09 0.30 -0.75 4.34 4.24 1nd7A1 ARG 573 HB2 0.11 0.04 0.06 -0.04 1.90 2.06 1nd7A1 ARG 573 HB3 0.14 0.08 0.11 -0.04 1.80 2.09 1nd7A1 ARG 573 HG2 0.36 0.01 0.06 -0.04 1.67 2.05 1nd7A1 ARG 573 HG3 0.18 -0.11 0.13 -0.04 1.67 1.84 1nd7A1 ARG 573 HD2 0.05 0.05 0.05 -0.04 3.22 3.33 1nd7A1 ARG 573 HD3 0.07 0.04 0.04 -0.04 3.22 3.34 1nd7A1 GLN 574 H 0.09 0.01 -0.70 -0.55 8.47 7.32 1nd7A1 GLN 574 HA 0.09 0.21 0.84 -0.75 4.36 4.75 1nd7A1 GLN 574 HB2 0.06 -0.05 -0.07 -0.04 2.15 2.05 1nd7A1 GLN 574 HB3 0.05 0.04 0.21 -0.04 2.02 2.28 1nd7A1 GLN 574 HG2 0.06 0.07 -0.06 -0.04 2.40 2.43 1nd7A1 GLN 574 HG3 0.04 0.02 0.01 -0.04 2.39 2.42 1nd7A1 GLN 574 HE21 0.04 0.01 -0.00 -0.04 6.97 6.97 1nd7A1 GLN 574 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 1nd7A1 THR 575 H 0.09 -0.41 0.14 -0.55 8.28 7.56 1nd7A1 THR 575 HA 0.09 0.13 0.43 -0.75 4.39 4.29 1nd7A1 THR 575 HB 0.05 0.16 -0.18 -0.04 4.32 4.31 1nd7A1 THR 575 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.11 1nd7A1 LEU 576 H 0.10 -0.26 0.10 -0.55 8.37 7.76 1nd7A1 LEU 576 HA 0.08 0.03 0.33 -0.75 4.35 4.04 1nd7A1 LEU 576 HB2 0.13 0.12 0.02 -0.04 1.64 1.86 1nd7A1 LEU 576 HB3 0.11 -0.03 0.07 -0.04 1.64 1.75 1nd7A1 LEU 576 HG 0.04 0.02 -0.30 -0.04 1.64 1.36 1nd7A1 LEU 576 HD13 0.19 -0.00 -0.08 -0.04 0.93 1.00 1nd7A1 LEU 576 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1nd7A1 PHE 577 H 0.19 0.10 -0.16 -0.55 8.34 7.92 1nd7A1 PHE 577 HA -0.07 0.12 0.38 -0.75 4.62 4.29 1nd7A1 PHE 577 HB2 -0.22 0.02 0.02 -0.04 3.15 2.94 1nd7A1 PHE 577 HB3 -0.13 -0.08 0.05 -0.04 3.06 2.86 1nd7A1 PHE 577 HD2 -0.25 -0.04 -0.07 -0.04 7.28 6.88 1nd7A1 PHE 577 HE2 -0.26 0.03 -0.05 -0.04 7.38 7.06 1nd7A1 PHE 577 HZ -0.30 0.02 -0.04 -0.04 7.32 6.96 1nd7A1 GLU 578 H 0.12 0.07 -0.13 -0.55 8.60 8.11 1nd7A1 GLU 578 HA -0.22 0.08 0.38 -0.75 4.29 3.77 1nd7A1 GLU 578 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 1nd7A1 GLU 578 HB3 0.07 0.04 0.08 -0.04 1.99 2.14 1nd7A1 GLU 578 HG2 0.06 0.21 0.14 -0.04 2.34 2.71 1nd7A1 GLU 578 HG3 0.08 0.05 0.06 -0.04 2.34 2.48 1nd7A1 ASP 579 H -0.00 0.58 -0.08 -0.55 8.40 8.35 1nd7A1 ASP 579 HA -0.06 0.07 0.57 -0.75 4.63 4.46 1nd7A1 ASP 579 HB2 -0.04 0.10 0.09 -0.04 2.71 2.82 1nd7A1 ASP 579 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.72 1nd7A1 SER 580 H -0.01 0.49 -0.16 -0.55 8.46 8.23 1nd7A1 SER 580 HA 0.10 -0.00 0.37 -0.75 4.49 4.20 1nd7A1 SER 580 HB2 0.08 0.11 0.17 -0.04 3.95 4.27 1nd7A1 SER 580 HB3 0.42 -0.02 -0.03 -0.04 3.93 4.26 1nd7A1 PHE 581 H -0.32 0.48 -0.21 -0.55 8.34 7.73 1nd7A1 PHE 581 HA -1.74 0.03 0.36 -0.75 4.62 2.51 1nd7A1 PHE 581 HB2 -1.18 0.01 0.07 -0.04 3.15 2.01 1nd7A1 PHE 581 HB3 -0.60 0.16 0.17 -0.04 3.06 2.75 1nd7A1 PHE 581 HD2 -0.83 0.01 -0.02 -0.04 7.28 6.40 1nd7A1 PHE 581 HE2 -0.40 0.07 -0.18 -0.04 7.38 6.83 1nd7A1 PHE 581 HZ -0.60 -0.06 -0.16 -0.04 7.32 6.46 1nd7A1 GLN 582 H -0.21 0.43 -0.09 -0.55 8.47 8.06 1nd7A1 GLN 582 HA -0.50 0.02 0.35 -0.75 4.36 3.48 1nd7A1 GLN 582 HB2 -0.13 0.05 0.19 -0.04 2.15 2.21 1nd7A1 GLN 582 HB3 -0.15 -0.02 -0.01 -0.04 2.02 1.80 1nd7A1 GLN 582 HG2 -0.05 0.08 0.09 -0.04 2.40 2.48 1nd7A1 GLN 582 HG3 -0.06 -0.06 0.02 -0.04 2.39 2.25 1nd7A1 GLN 582 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1nd7A1 GLN 582 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 1nd7A1 GLN 583 H -0.16 0.54 -0.14 -0.55 8.47 8.16 1nd7A1 GLN 583 HA -0.13 0.05 0.51 -0.75 4.36 4.04 1nd7A1 GLN 583 HB2 -0.08 0.08 0.14 -0.04 2.15 2.25 1nd7A1 GLN 583 HB3 -0.09 0.03 -0.00 -0.04 2.02 1.92 1nd7A1 GLN 583 HG2 -0.09 -0.01 0.06 -0.04 2.40 2.32 1nd7A1 GLN 583 HG3 -0.09 -0.02 0.04 -0.04 2.39 2.28 1nd7A1 GLN 583 HE21 -0.08 0.48 0.18 -0.04 6.97 7.51 1nd7A1 GLN 583 HE22 -0.07 -0.05 0.05 -0.04 7.69 7.58 1nd7A1 ILE 584 H -0.10 0.60 -0.06 -0.55 8.25 8.15 1nd7A1 ILE 584 HA 0.01 0.05 0.43 -0.75 4.18 3.92 1nd7A1 ILE 584 HB 0.18 0.08 0.13 -0.04 1.89 2.24 1nd7A1 ILE 584 HG12 0.24 -0.00 -0.04 -0.04 1.49 1.65 1nd7A1 ILE 584 HG13 0.21 -0.04 0.03 -0.04 1.21 1.36 1nd7A1 ILE 584 HG23 0.27 -0.00 -0.18 -0.04 0.93 0.97 1nd7A1 ILE 584 HD13 0.78 -0.03 -0.09 -0.04 0.88 1.50 1nd7A1 MET 585 H -0.34 0.57 -0.11 -0.55 8.47 8.05 1nd7A1 MET 585 HA -0.13 0.09 0.42 -0.75 4.52 4.15 1nd7A1 MET 585 HB2 -0.66 0.08 0.07 -0.04 2.15 1.60 1nd7A1 MET 585 HB3 -0.36 -0.08 0.06 -0.04 2.03 1.61 1nd7A1 MET 585 HG2 -0.56 0.07 0.08 -0.04 2.63 2.18 1nd7A1 MET 585 HG3 -0.91 -0.11 -0.01 -0.04 2.56 1.50 1nd7A1 MET 585 HE3 -0.03 -0.02 0.03 -0.04 2.10 2.04 1nd7A1 ALA 586 H -0.19 0.24 -0.55 -0.55 8.40 7.35 1nd7A1 ALA 586 HA -0.14 0.02 0.58 -0.75 4.34 4.05 1nd7A1 ALA 586 HB3 -0.13 -0.01 0.12 -0.04 1.41 1.35 1nd7A1 LEU 587 H -0.11 0.34 -0.42 -0.55 8.37 7.64 1nd7A1 LEU 587 HA -0.12 0.03 0.77 -0.75 4.35 4.28 1nd7A1 LEU 587 HB2 -0.07 0.17 0.07 -0.04 1.64 1.77 1nd7A1 LEU 587 HB3 -0.11 -0.07 0.07 -0.04 1.64 1.49 1nd7A1 LEU 587 HG -0.09 0.13 -0.01 -0.04 1.64 1.64 1nd7A1 LEU 587 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1nd7A1 LEU 587 HD23 -0.08 -0.03 0.03 -0.04 0.89 0.77 1nd7A1 LYS 588 H -0.22 0.04 0.14 -0.55 8.42 7.83 1nd7A1 LYS 588 HA -0.25 0.17 0.52 -0.75 4.32 4.00 1nd7A1 LYS 588 HB2 -0.71 -0.04 0.12 -0.04 1.87 1.20 1nd7A1 LYS 588 HB3 -1.23 -0.06 0.07 -0.04 1.79 0.53 1nd7A1 LYS 588 HG2 -0.34 -0.01 0.04 -0.04 1.46 1.11 1nd7A1 LYS 588 HG3 -0.24 0.05 0.05 -0.04 1.46 1.27 1nd7A1 LYS 588 HD2 -0.17 0.03 -0.04 -0.04 1.69 1.47 1nd7A1 LYS 588 HD3 -0.16 -0.02 0.07 -0.04 1.68 1.53 1nd7A1 LYS 588 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.89 1nd7A1 LYS 588 HE3 -0.06 0.02 0.02 -0.04 2.99 2.92 1nd7A1 PRO 589 HA -0.10 0.13 0.40 -0.51 4.44 4.36 1nd7A1 PRO 589 HB2 -0.07 0.16 -0.26 -0.04 2.28 2.07 1nd7A1 PRO 589 HB3 -0.07 0.03 0.05 -0.04 2.02 2.00 1nd7A1 PRO 589 HG2 -0.06 -0.01 0.11 -0.04 2.03 2.02 1nd7A1 PRO 589 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 1nd7A1 PRO 589 HD2 -0.24 0.02 0.25 -0.04 3.68 3.66 1nd7A1 PRO 589 HD3 -0.12 0.20 0.18 -0.04 3.65 3.87 1nd7A1 TYR 590 H -0.40 0.07 -0.18 -0.55 8.29 7.23 1nd7A1 TYR 590 HA -0.13 0.26 0.50 -0.75 4.56 4.43 1nd7A1 TYR 590 HB2 -0.06 0.06 0.11 -0.04 3.06 3.14 1nd7A1 TYR 590 HB3 -0.07 0.09 0.10 -0.04 2.98 3.06 1nd7A1 TYR 590 HD2 -0.03 0.06 -0.18 -0.04 7.15 6.96 1nd7A1 TYR 590 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 1nd7A1 ASP 591 H -0.28 0.34 -0.63 -0.55 8.40 7.29 1nd7A1 ASP 591 HA 0.04 0.07 0.40 -0.75 4.63 4.39 1nd7A1 ASP 591 HB2 -0.14 0.36 0.07 -0.04 2.71 2.96 1nd7A1 ASP 591 HB3 -0.06 -0.02 -0.03 -0.04 2.70 2.55 1nd7A1 LEU 592 H -0.07 0.39 -0.35 -0.55 8.37 7.79 1nd7A1 LEU 592 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1nd7A1 LEU 592 HB2 -0.05 0.27 0.09 -0.04 1.64 1.91 1nd7A1 LEU 592 HB3 0.07 -0.04 0.07 -0.04 1.64 1.70 1nd7A1 LEU 592 HG 0.12 -0.09 -0.04 -0.04 1.64 1.59 1nd7A1 LEU 592 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1nd7A1 LEU 592 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 1nd7A1 ARG 593 H -0.09 0.31 -0.73 -0.55 8.46 7.40 1nd7A1 ARG 593 HA -0.68 0.14 0.71 -0.75 4.34 3.76 1nd7A1 ARG 593 HB2 -0.13 0.12 0.12 -0.04 1.90 1.97 1nd7A1 ARG 593 HB3 -0.32 -0.00 0.18 -0.04 1.80 1.62 1nd7A1 ARG 593 HG2 -1.58 0.01 0.00 -0.04 1.67 0.05 1nd7A1 ARG 593 HG3 -0.42 -0.08 0.00 -0.04 1.67 1.12 1nd7A1 ARG 593 HD2 -0.06 -0.04 0.09 -0.04 3.22 3.17 1nd7A1 ARG 593 HD3 -0.05 0.02 0.05 -0.04 3.22 3.20 1nd7A1 ARG 594 H 0.08 0.30 -0.34 -0.55 8.46 7.94 1nd7A1 ARG 594 HA 0.14 0.39 0.68 -0.75 4.34 4.81 1nd7A1 ARG 594 HB2 0.09 -0.01 -0.07 -0.04 1.90 1.87 1nd7A1 ARG 594 HB3 0.12 0.01 -0.18 -0.04 1.80 1.70 1nd7A1 ARG 594 HG2 0.08 0.12 -0.19 -0.04 1.67 1.65 1nd7A1 ARG 594 HG3 0.08 -0.05 0.00 -0.04 1.67 1.65 1nd7A1 ARG 594 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 1nd7A1 ARG 594 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.06 1nd7A1 ARG 595 H 0.19 0.41 0.24 -0.55 8.46 8.74 1nd7A1 ARG 595 HA 0.16 0.10 0.49 -0.75 4.34 4.33 1nd7A1 ARG 595 HB2 0.16 0.08 0.16 -0.04 1.90 2.26 1nd7A1 ARG 595 HB3 0.27 -0.11 0.00 -0.04 1.80 1.92 1nd7A1 ARG 595 HG2 -0.07 -0.07 0.12 -0.04 1.67 1.61 1nd7A1 ARG 595 HG3 0.05 0.04 0.07 -0.04 1.67 1.79 1nd7A1 ARG 595 HD2 -0.21 -0.05 -0.08 -0.04 3.22 2.85 1nd7A1 ARG 595 HD3 -0.15 -0.05 0.01 -0.04 3.22 2.99 1nd7A1 LEU 596 H -0.07 0.13 0.20 -0.55 8.37 8.09 1nd7A1 LEU 596 HA 0.05 0.26 0.96 -0.75 4.35 4.86 1nd7A1 LEU 596 HB2 -0.13 0.19 -0.01 -0.04 1.64 1.65 1nd7A1 LEU 596 HB3 -0.19 -0.04 0.16 -0.04 1.64 1.53 1nd7A1 LEU 596 HG -0.19 -0.20 -0.33 -0.04 1.64 0.88 1nd7A1 LEU 596 HD13 -0.28 0.01 -0.15 -0.04 0.93 0.47 1nd7A1 LEU 596 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1nd7A1 TYR 597 H 0.13 0.70 0.25 -0.55 8.29 8.82 1nd7A1 TYR 597 HA -0.05 0.13 0.90 -0.75 4.56 4.78 1nd7A1 TYR 597 HB2 0.04 0.06 0.13 -0.04 3.06 3.25 1nd7A1 TYR 597 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.88 1nd7A1 TYR 597 HD2 0.02 0.04 -0.21 -0.04 7.15 6.96 1nd7A1 TYR 597 HE2 -0.11 0.01 -0.12 -0.04 6.85 6.59 1nd7A1 VAL 598 H -0.11 0.17 -0.06 -0.55 8.24 7.69 1nd7A1 VAL 598 HA -0.33 0.18 0.88 -0.75 4.13 4.11 1nd7A1 VAL 598 HB -0.67 0.04 -0.02 -0.04 2.12 1.43 1nd7A1 VAL 598 HG13 0.04 0.06 -0.14 -0.04 0.97 0.89 1nd7A1 VAL 598 HG23 -0.79 -0.01 -0.14 -0.04 0.95 -0.03 1nd7A1 ILE 599 H -0.13 0.52 0.15 -0.55 8.25 8.24 1nd7A1 ILE 599 HA 0.14 0.14 0.92 -0.75 4.18 4.63 1nd7A1 ILE 599 HB 0.05 0.04 -0.08 -0.04 1.89 1.86 1nd7A1 ILE 599 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 1nd7A1 ILE 599 HG13 -0.03 -0.10 0.09 -0.04 1.21 1.13 1nd7A1 ILE 599 HG23 0.07 0.01 -0.24 -0.04 0.93 0.73 1nd7A1 ILE 599 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1nd7A1 PHE 600 H 0.59 0.18 0.03 -0.55 8.34 8.59 1nd7A1 PHE 600 HA 0.01 0.25 0.62 -0.75 4.62 4.75 1nd7A1 PHE 600 HB2 0.03 -0.03 0.11 -0.04 3.15 3.21 1nd7A1 PHE 600 HB3 0.04 -0.12 0.06 -0.04 3.06 3.00 1nd7A1 PHE 600 HD2 0.04 -0.04 -0.05 -0.04 7.28 7.20 1nd7A1 PHE 600 HE2 0.11 0.07 -0.03 -0.04 7.38 7.49 1nd7A1 PHE 600 HZ 0.27 -0.00 -0.06 -0.04 7.32 7.49 1nd7A1 ARG 601 H 0.07 0.49 0.16 -0.55 8.46 8.63 1nd7A1 ARG 601 HA 0.07 0.21 0.60 -0.75 4.34 4.47 1nd7A1 ARG 601 HB2 0.02 0.00 -0.03 -0.04 1.90 1.85 1nd7A1 ARG 601 HB3 0.03 0.05 0.11 -0.04 1.80 1.95 1nd7A1 ARG 601 HG2 0.02 0.06 -0.22 -0.04 1.67 1.49 1nd7A1 ARG 601 HG3 -0.00 0.14 0.00 -0.04 1.67 1.77 1nd7A1 ARG 601 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 1nd7A1 ARG 601 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.16 1nd7A1 GLY 602 H 0.17 0.09 -0.82 -0.55 8.43 7.33 1nd7A1 GLY 602 HA2 0.07 0.15 0.57 -0.51 4.01 4.29 1nd7A1 GLY 602 HA3 0.11 -0.05 0.34 -0.51 4.01 3.91 1nd7A1 GLU 603 H 0.07 -0.44 -6.70 -0.55 8.60 0.99 1nd7A1 GLU 603 HA 0.07 0.22 0.22 -0.75 4.29 4.06 1nd7A1 GLU 603 HB2 0.04 0.20 -0.00 -0.04 2.09 2.28 1nd7A1 GLU 603 HB3 0.03 0.01 0.12 -0.04 1.99 2.12 1nd7A1 GLU 603 HG2 0.04 0.07 -0.03 -0.04 2.34 2.37 1nd7A1 GLU 603 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1nd7A1 GLU 604 H 0.07 0.04 -0.19 -0.55 8.60 7.97 1nd7A1 GLU 604 HA 0.03 0.12 0.34 -0.75 4.29 4.02 1nd7A1 GLU 604 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 1nd7A1 GLU 604 HB3 -0.00 -0.06 0.19 -0.04 1.99 2.07 1nd7A1 GLU 604 HG2 0.00 -0.01 0.05 -0.04 2.34 2.35 1nd7A1 GLU 604 HG3 0.04 0.48 -0.10 -0.04 2.34 2.72 1nd7A1 GLY 605 H 0.02 -0.00 0.09 -0.55 8.43 7.99 1nd7A1 GLY 605 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 1nd7A1 GLY 605 HA3 0.06 -0.05 0.31 -0.51 4.01 3.82 1nd7A1 LEU 606 H 0.07 0.02 0.11 -0.55 8.37 8.02 1nd7A1 LEU 606 HA 0.05 0.25 0.83 -0.75 4.35 4.72 1nd7A1 LEU 606 HB2 0.03 -0.09 0.22 -0.04 1.64 1.76 1nd7A1 LEU 606 HB3 0.03 0.04 0.04 -0.04 1.64 1.71 1nd7A1 LEU 606 HG 0.03 0.06 0.02 -0.04 1.64 1.70 1nd7A1 LEU 606 HD13 0.02 0.01 -0.24 -0.04 0.93 0.69 1nd7A1 LEU 606 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1nd7A1 ASP 607 H 0.08 0.13 0.15 -0.55 8.40 8.21 1nd7A1 ASP 607 HA 0.15 0.12 0.51 -0.75 4.63 4.66 1nd7A1 ASP 607 HB2 0.07 0.04 -0.38 -0.04 2.71 2.39 1nd7A1 ASP 607 HB3 0.06 -0.02 -0.02 -0.04 2.70 2.68 1nd7A1 TYR 608 H 0.18 0.13 0.11 -0.55 8.29 8.16 1nd7A1 TYR 608 HA -0.02 -0.04 0.34 -0.75 4.56 4.09 1nd7A1 TYR 608 HB2 -0.00 0.03 -0.05 -0.04 3.06 3.00 1nd7A1 TYR 608 HB3 -0.00 0.26 0.48 -0.04 2.98 3.68 1nd7A1 TYR 608 HD2 0.01 -0.16 -0.55 -0.04 7.15 6.41 1nd7A1 TYR 608 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1nd7A1 GLY 609 H 0.03 0.18 0.17 -0.55 8.43 8.26 1nd7A1 GLY 609 HA2 -0.02 -0.05 0.39 -0.51 4.01 3.82 1nd7A1 GLY 609 HA3 -0.00 0.14 0.43 -0.51 4.01 4.07 1nd7A1 GLY 610 HA2 -0.22 0.13 0.85 -0.51 4.01 4.27 1nd7A1 GLY 610 HA3 -1.02 0.03 0.47 -0.51 4.01 2.98 1nd7A1 LEU 611 H -0.18 0.44 0.02 -0.55 8.37 8.09 1nd7A1 LEU 611 HA 0.01 0.07 0.54 -0.75 4.35 4.22 1nd7A1 LEU 611 HB2 -0.01 -0.01 -0.05 -0.04 1.64 1.53 1nd7A1 LEU 611 HB3 0.21 0.07 -0.13 -0.04 1.64 1.75 1nd7A1 LEU 611 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 1nd7A1 LEU 611 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.65 1nd7A1 LEU 611 HD23 0.09 0.06 -0.02 -0.04 0.89 0.98 1nd7A1 ALA 612 H 0.05 0.08 -0.36 -0.55 8.40 7.63 1nd7A1 ALA 612 HA 0.26 0.13 0.71 -0.75 4.34 4.69 1nd7A1 ALA 612 HB3 0.20 0.09 0.11 -0.04 1.41 1.78 1nd7A1 ARG 613 H 0.13 0.31 -0.25 -0.55 8.46 8.10 1nd7A1 ARG 613 HA 0.28 0.13 0.31 -0.75 4.34 4.31 1nd7A1 ARG 613 HB2 0.03 0.02 0.17 -0.04 1.90 2.08 1nd7A1 ARG 613 HB3 0.07 -0.00 0.01 -0.04 1.80 1.83 1nd7A1 ARG 613 HG2 0.01 0.00 0.11 -0.04 1.67 1.75 1nd7A1 ARG 613 HG3 0.04 0.07 0.15 -0.04 1.67 1.90 1nd7A1 ARG 613 HD2 0.01 -0.05 0.07 -0.04 3.22 3.20 1nd7A1 ARG 613 HD3 -0.01 0.02 0.07 -0.04 3.22 3.26 1nd7A1 GLU 614 H 0.17 0.20 -0.48 -0.55 8.60 7.94 1nd7A1 GLU 614 HA 0.31 0.08 0.47 -0.75 4.29 4.40 1nd7A1 GLU 614 HB2 0.05 0.18 0.19 -0.04 2.09 2.47 1nd7A1 GLU 614 HB3 0.14 -0.08 0.17 -0.04 1.99 2.18 1nd7A1 GLU 614 HG2 0.24 -0.05 -0.20 -0.04 2.34 2.29 1nd7A1 GLU 614 HG3 0.23 -0.00 0.05 -0.04 2.34 2.58 1nd7A1 TRP 615 H 0.54 0.33 -0.47 -0.55 7.97 7.83 1nd7A1 TRP 615 HA 0.26 -0.10 0.34 -0.75 4.62 4.36 1nd7A1 TRP 615 HB2 0.14 0.18 0.19 -0.04 3.23 3.71 1nd7A1 TRP 615 HB3 -0.08 0.14 0.19 -0.04 3.23 3.44 1nd7A1 TRP 615 HD1 -0.32 -0.09 -0.04 -0.04 7.22 6.73 1nd7A1 TRP 615 HE1 -0.20 -0.04 -0.09 -0.04 10.20 9.83 1nd7A1 TRP 615 HE3 -1.11 0.07 -0.05 -0.04 7.59 6.45 1nd7A1 TRP 615 HZ2 -0.04 -0.03 -0.08 -0.04 7.44 7.25 1nd7A1 TRP 615 HZ3 -0.41 0.10 -0.09 -0.04 7.13 6.69 1nd7A1 TRP 615 HH2 0.09 0.06 -0.09 -0.04 7.19 7.21 1nd7A1 PHE 616 H 0.44 0.76 -0.08 -0.55 8.34 8.92 1nd7A1 PHE 616 HA 0.14 -0.04 0.26 -0.75 4.62 4.23 1nd7A1 PHE 616 HB2 0.17 0.07 0.02 -0.04 3.15 3.37 1nd7A1 PHE 616 HB3 0.06 0.07 -0.11 -0.04 3.06 3.04 1nd7A1 PHE 616 HD2 -0.13 0.08 -0.15 -0.04 7.28 7.03 1nd7A1 PHE 616 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.26 1nd7A1 PHE 616 HZ 0.26 0.07 -0.16 -0.04 7.32 7.45 1nd7A1 PHE 617 H 0.43 0.32 -0.60 -0.55 8.34 7.93 1nd7A1 PHE 617 HA 0.07 -0.02 0.48 -0.75 4.62 4.39 1nd7A1 PHE 617 HB2 0.14 0.12 0.16 -0.04 3.15 3.52 1nd7A1 PHE 617 HB3 0.15 0.05 0.32 -0.04 3.06 3.54 1nd7A1 PHE 617 HD2 0.11 -0.02 0.04 -0.04 7.28 7.37 1nd7A1 PHE 617 HE2 0.23 -0.02 -0.02 -0.04 7.38 7.53 1nd7A1 PHE 617 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.26 1nd7A1 LEU 618 H 0.20 1.00 0.19 -0.55 8.37 9.21 1nd7A1 LEU 618 HA -0.24 -0.00 0.40 -0.75 4.35 3.75 1nd7A1 LEU 618 HB2 0.18 0.11 0.20 -0.04 1.64 2.08 1nd7A1 LEU 618 HB3 0.07 -0.10 0.01 -0.04 1.64 1.58 1nd7A1 LEU 618 HG 0.08 -0.03 0.04 -0.04 1.64 1.69 1nd7A1 LEU 618 HD13 0.21 0.04 0.05 -0.04 0.93 1.19 1nd7A1 LEU 618 HD23 0.33 -0.03 -0.04 -0.04 0.89 1.11 1nd7A1 LEU 619 H -0.25 0.55 0.06 -0.55 8.37 8.19 1nd7A1 LEU 619 HA -0.23 -0.14 0.32 -0.75 4.35 3.55 1nd7A1 LEU 619 HB2 -0.85 -0.07 0.02 -0.04 1.64 0.70 1nd7A1 LEU 619 HB3 -0.98 0.20 -0.06 -0.04 1.64 0.76 1nd7A1 LEU 619 HG -1.10 0.01 -0.19 -0.04 1.64 0.33 1nd7A1 LEU 619 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 1nd7A1 LEU 619 HD23 -1.44 0.02 -0.12 -0.04 0.89 -0.69 1nd7A1 SER 620 H -0.15 0.41 -0.75 -0.55 8.46 7.42 1nd7A1 SER 620 HA -0.04 -0.06 0.35 -0.75 4.49 3.99 1nd7A1 SER 620 HB2 0.08 0.63 0.29 -0.04 3.95 4.91 1nd7A1 SER 620 HB3 -0.29 0.21 0.22 -0.04 3.93 4.03 1nd7A1 HIS 621 H -0.23 0.62 -0.05 -0.55 8.41 8.21 1nd7A1 HIS 621 HA -0.12 0.11 0.56 -0.75 4.63 4.43 1nd7A1 HIS 621 HB2 -0.26 0.10 0.18 -0.04 3.26 3.24 1nd7A1 HIS 621 HB3 -0.13 -0.09 0.03 -0.04 3.20 2.96 1nd7A1 HIS 621 HD2 -1.27 -0.01 -0.10 -0.04 6.97 5.55 1nd7A1 HIS 621 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 1nd7A1 GLU 622 H -0.11 0.36 -0.13 -0.55 8.60 8.17 1nd7A1 GLU 622 HA -0.02 0.05 0.51 -0.75 4.29 4.08 1nd7A1 GLU 622 HB2 -0.12 0.06 0.15 -0.04 2.09 2.13 1nd7A1 GLU 622 HB3 -0.25 -0.09 -0.02 -0.04 1.99 1.59 1nd7A1 GLU 622 HG2 -0.02 0.14 -0.09 -0.04 2.34 2.32 1nd7A1 GLU 622 HG3 0.03 -0.17 -0.05 -0.04 2.34 2.11 1nd7A1 VAL 623 H -0.23 0.75 0.06 -0.55 8.24 8.28 1nd7A1 VAL 623 HA -0.54 -0.02 0.36 -0.75 4.13 3.17 1nd7A1 VAL 623 HB 0.04 -0.05 -0.03 -0.04 2.12 2.04 1nd7A1 VAL 623 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 1nd7A1 VAL 623 HG23 -0.15 0.10 0.03 -0.04 0.95 0.89 1nd7A1 LEU 624 H -0.18 0.37 -0.38 -0.55 8.37 7.63 1nd7A1 LEU 624 HA -0.38 -0.03 0.33 -0.75 4.35 3.52 1nd7A1 LEU 624 HB2 -0.17 0.41 0.20 -0.04 1.64 2.04 1nd7A1 LEU 624 HB3 -0.11 -0.06 0.01 -0.04 1.64 1.44 1nd7A1 LEU 624 HG -0.49 -0.16 0.02 -0.04 1.64 0.96 1nd7A1 LEU 624 HD13 -0.35 0.01 -0.06 -0.04 0.93 0.50 1nd7A1 LEU 624 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.53 1nd7A1 ASN 625 H -0.06 0.23 -0.73 -0.55 8.53 7.42 1nd7A1 ASN 625 HA -0.01 0.11 0.53 -0.75 4.76 4.64 1nd7A1 ASN 625 HB2 0.03 0.44 0.29 -0.04 2.88 3.60 1nd7A1 ASN 625 HB3 0.09 -0.06 0.20 -0.04 2.79 2.98 1nd7A1 ASN 625 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 1nd7A1 ASN 625 HD22 0.03 0.11 0.02 -0.04 7.74 7.85 1nd7A1 PRO 626 HA -0.07 0.16 0.43 -0.51 4.44 4.45 1nd7A1 PRO 626 HB2 -0.36 -0.03 0.02 -0.04 2.28 1.87 1nd7A1 PRO 626 HB3 -0.28 0.04 0.19 -0.04 2.02 1.93 1nd7A1 PRO 626 HG2 -1.33 -0.00 -0.06 -0.04 2.03 0.59 1nd7A1 PRO 626 HG3 -0.34 0.08 -0.22 -0.04 2.03 1.50 1nd7A1 PRO 626 HD2 -0.28 0.03 0.17 -0.04 3.68 3.56 1nd7A1 PRO 626 HD3 -0.13 0.41 0.32 -0.04 3.65 4.20 1nd7A1 MET 627 H -0.15 0.12 -0.68 -0.55 8.47 7.20 1nd7A1 MET 627 HA -0.20 0.09 0.47 -0.75 4.52 4.13 1nd7A1 MET 627 HB2 -0.31 -0.01 0.10 -0.04 2.15 1.89 1nd7A1 MET 627 HB3 -0.20 -0.01 0.05 -0.04 2.03 1.82 1nd7A1 MET 627 HG2 -0.24 0.03 -0.04 -0.04 2.63 2.34 1nd7A1 MET 627 HG3 -1.03 0.04 -0.25 -0.04 2.56 1.28 1nd7A1 MET 627 HE3 -0.55 -0.01 -0.06 -0.04 2.10 1.44 1nd7A1 TYR 628 H -0.06 0.43 -0.25 -0.55 8.29 7.85 1nd7A1 TYR 628 HA -0.18 0.17 0.81 -0.75 4.56 4.60 1nd7A1 TYR 628 HB2 -0.31 0.18 0.10 -0.04 3.06 2.99 1nd7A1 TYR 628 HB3 -0.33 -0.07 0.12 -0.04 2.98 2.67 1nd7A1 TYR 628 HD2 -0.27 0.16 0.06 -0.04 7.15 7.06 1nd7A1 TYR 628 HE2 -0.13 -0.04 -0.00 -0.04 6.85 6.63 1nd7A1 CYS 629 H -0.08 0.37 -0.29 -0.55 8.50 7.96 1nd7A1 CYS 629 HA -0.06 0.12 0.27 -0.75 4.58 4.16 1nd7A1 CYS 629 HB2 -0.07 0.21 -0.01 -0.04 2.97 3.06 1nd7A1 CYS 629 HB3 -0.06 -0.06 0.13 -0.04 2.97 2.94 1nd7A1 LEU 630 H -0.01 0.06 -0.34 -0.55 8.37 7.53 1nd7A1 LEU 630 HA -0.06 0.09 0.74 -0.75 4.35 4.37 1nd7A1 LEU 630 HB2 0.04 0.10 0.03 -0.04 1.64 1.77 1nd7A1 LEU 630 HB3 -0.54 -0.04 -0.02 -0.04 1.64 0.99 1nd7A1 LEU 630 HG -0.18 0.14 -0.12 -0.04 1.64 1.44 1nd7A1 LEU 630 HD13 -0.18 0.00 -0.05 -0.04 0.93 0.67 1nd7A1 LEU 630 HD23 -0.45 -0.01 -0.00 -0.04 0.89 0.39 1nd7A1 PHE 631 H 0.17 0.10 0.02 -0.55 8.34 8.09 1nd7A1 PHE 631 HA 0.05 0.16 0.96 -0.75 4.62 5.04 1nd7A1 PHE 631 HB2 -0.01 0.09 -0.13 -0.04 3.15 3.05 1nd7A1 PHE 631 HB3 0.02 0.05 -0.04 -0.04 3.06 3.04 1nd7A1 PHE 631 HD2 0.02 0.04 -0.34 -0.04 7.28 6.96 1nd7A1 PHE 631 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.13 1nd7A1 PHE 631 HZ 0.25 -0.01 -0.12 -0.04 7.32 7.40 1nd7A1 GLU 632 H 0.14 0.60 0.30 -0.55 8.60 9.09 1nd7A1 GLU 632 HA -0.15 0.11 0.71 -0.75 4.29 4.20 1nd7A1 GLU 632 HB2 -0.06 -0.05 0.16 -0.04 2.09 2.10 1nd7A1 GLU 632 HB3 -0.05 -0.02 -0.15 -0.04 1.99 1.73 1nd7A1 GLU 632 HG2 0.00 0.13 -0.24 -0.04 2.34 2.19 1nd7A1 GLU 632 HG3 0.00 0.12 -0.29 -0.04 2.34 2.13 1nd7A1 TYR 633 H -0.04 0.11 0.15 -0.55 8.29 7.96 1nd7A1 TYR 633 HA -0.07 0.25 0.80 -0.75 4.56 4.78 1nd7A1 TYR 633 HB2 -0.12 -0.08 0.01 -0.04 3.06 2.83 1nd7A1 TYR 633 HB3 -0.14 0.13 -0.18 -0.04 2.98 2.75 1nd7A1 TYR 633 HD2 -0.17 0.00 -0.18 -0.04 7.15 6.76 1nd7A1 TYR 633 HE2 -0.25 0.01 -0.05 -0.04 6.85 6.51 1nd7A1 ALA 634 H 0.04 0.26 0.15 -0.55 8.40 8.31 1nd7A1 ALA 634 HA -0.01 0.09 0.38 -0.75 4.34 4.05 1nd7A1 ALA 634 HB3 -0.03 0.04 0.19 -0.04 1.41 1.58 1nd7A1 GLY 635 H -0.05 0.16 0.08 -0.55 8.43 8.07 1nd7A1 GLY 635 HA2 -0.06 0.07 0.49 -0.51 4.01 4.00 1nd7A1 GLY 635 HA3 -0.08 0.04 0.37 -0.51 4.01 3.83 1nd7A1 LYS 636 H -0.03 0.78 -0.30 -0.55 8.42 8.32 1nd7A1 LYS 636 HA -0.01 0.09 0.22 -0.75 4.32 3.87 1nd7A1 LYS 636 HB2 -0.05 0.40 -0.42 -0.04 1.87 1.76 1nd7A1 LYS 636 HB3 -0.05 0.11 0.03 -0.04 1.79 1.84 1nd7A1 LYS 636 HG2 -0.02 -0.08 0.07 -0.04 1.46 1.38 1nd7A1 LYS 636 HG3 -0.03 0.03 -0.05 -0.04 1.46 1.36 1nd7A1 LYS 636 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 1nd7A1 LYS 636 HD3 -0.02 -0.00 -0.10 -0.04 1.68 1.52 1nd7A1 LYS 636 HE2 -0.04 0.19 -0.10 -0.04 2.99 3.00 1nd7A1 LYS 636 HE3 -0.03 -0.04 -0.21 -0.04 2.99 2.67 1nd7A1 ASN 637 H -0.03 0.13 0.08 -0.55 8.53 8.16 1nd7A1 ASN 637 HA -0.08 0.09 0.38 -0.75 4.76 4.40 1nd7A1 ASN 637 HB2 -0.04 0.08 0.15 -0.04 2.88 3.02 1nd7A1 ASN 637 HB3 -0.03 0.03 0.16 -0.04 2.79 2.91 1nd7A1 ASN 637 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1nd7A1 ASN 637 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 1nd7A1 ASN 638 H -0.23 2.49 1.35 -0.55 8.53 11.60 1nd7A1 ASN 638 HA -0.11 0.27 0.64 -0.75 4.76 4.81 1nd7A1 ASN 638 HB2 -0.09 0.20 -0.21 -0.04 2.88 2.74 1nd7A1 ASN 638 HB3 -0.14 -0.29 0.15 -0.04 2.79 2.47 1nd7A1 ASN 638 HD21 -0.04 0.01 0.08 -0.04 7.03 7.04 1nd7A1 ASN 638 HD22 -0.06 0.08 -0.05 -0.04 7.74 7.67 1nd7A1 TYR 639 H -0.12 0.04 0.15 -0.55 8.29 7.81 1nd7A1 TYR 639 HA -0.65 0.09 0.67 -0.75 4.56 3.92 1nd7A1 TYR 639 HB2 -0.20 -0.03 -0.32 -0.04 3.06 2.46 1nd7A1 TYR 639 HB3 -0.15 0.02 -0.12 -0.04 2.98 2.68 1nd7A1 TYR 639 HD2 -0.16 -0.02 0.02 -0.04 7.15 6.95 1nd7A1 TYR 639 HE2 0.04 -0.02 -0.00 -0.04 6.85 6.82 1nd7A1 CYS 640 H -0.01 0.03 0.20 -0.55 8.50 8.17 1nd7A1 CYS 640 HA 0.10 0.34 1.43 -0.75 4.58 5.69 1nd7A1 CYS 640 HB2 0.02 -0.13 0.11 -0.04 2.97 2.93 1nd7A1 CYS 640 HB3 0.02 1.24 0.63 -0.04 2.97 4.81 1nd7A1 LEU 641 H 0.05 0.15 -0.04 -0.55 8.37 7.99 1nd7A1 LEU 641 HA 0.13 0.40 1.72 -0.75 4.35 5.85 1nd7A1 LEU 641 HB2 0.19 -0.02 -0.11 -0.04 1.64 1.66 1nd7A1 LEU 641 HB3 0.23 0.11 -0.36 -0.04 1.64 1.58 1nd7A1 LEU 641 HG 0.03 -0.10 0.05 -0.04 1.64 1.58 1nd7A1 LEU 641 HD13 -0.11 -0.06 -0.10 -0.04 0.93 0.61 1nd7A1 LEU 641 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.73 1nd7A1 GLN 642 H 0.15 0.67 0.24 -0.55 8.47 8.98 1nd7A1 GLN 642 HA 0.05 0.14 1.12 -0.75 4.36 4.92 1nd7A1 GLN 642 HB2 0.00 0.01 -0.12 -0.04 2.15 2.00 1nd7A1 GLN 642 HB3 0.03 -0.01 -0.22 -0.04 2.02 1.79 1nd7A1 GLN 642 HG2 -0.02 -0.08 -0.34 -0.04 2.40 1.93 1nd7A1 GLN 642 HG3 -0.05 0.12 -0.12 -0.04 2.39 2.30 1nd7A1 GLN 642 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.85 1nd7A1 GLN 642 HE22 -0.06 -0.05 -0.06 -0.04 7.69 7.48 1nd7A1 ILE 643 H -0.05 0.12 0.15 -0.55 8.25 7.92 1nd7A1 ILE 643 HA -0.40 0.11 0.50 -0.75 4.18 3.63 1nd7A1 ILE 643 HB -0.17 -0.02 0.10 -0.04 1.89 1.76 1nd7A1 ILE 643 HG12 -0.51 0.05 -0.01 -0.04 1.49 0.99 1nd7A1 ILE 643 HG13 -0.19 -0.04 0.04 -0.04 1.21 0.98 1nd7A1 ILE 643 HG23 -0.34 -0.00 -0.20 -0.04 0.93 0.35 1nd7A1 ILE 643 HD13 -0.31 -0.02 -0.09 -0.04 0.88 0.42 1nd7A1 ASN 644 H -0.10 0.66 0.29 -0.55 8.53 8.84 1nd7A1 ASN 644 HA -0.05 0.13 0.48 -0.75 4.76 4.56 1nd7A1 ASN 644 HB2 -0.03 -0.01 -0.49 -0.04 2.88 2.32 1nd7A1 ASN 644 HB3 -0.01 0.13 -0.14 -0.04 2.79 2.73 1nd7A1 ASN 644 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.83 1nd7A1 ASN 644 HD22 -0.05 0.11 -0.24 -0.04 7.74 7.52 1nd7A1 PRO 645 HA -0.06 0.23 0.39 -0.51 4.44 4.49 1nd7A1 PRO 645 HB2 -0.06 -0.05 0.03 -0.04 2.28 2.16 1nd7A1 PRO 645 HB3 -0.09 -0.00 0.11 -0.04 2.02 2.00 1nd7A1 PRO 645 HG2 -0.10 0.01 0.07 -0.04 2.03 1.97 1nd7A1 PRO 645 HG3 -0.12 0.16 0.03 -0.04 2.03 2.06 1nd7A1 PRO 645 HD2 -0.06 0.01 0.19 -0.04 3.68 3.77 1nd7A1 PRO 645 HD3 -0.08 0.37 0.31 -0.04 3.65 4.22 1nd7A1 ALA 646 H -0.04 0.13 -0.34 -0.55 8.40 7.60 1nd7A1 ALA 646 HA -0.04 0.13 0.61 -0.75 4.34 4.28 1nd7A1 ALA 646 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 1nd7A1 SER 647 H 0.02 0.56 -0.42 -0.55 8.46 8.07 1nd7A1 SER 647 HA -0.01 0.24 0.51 -0.75 4.49 4.47 1nd7A1 SER 647 HB2 0.27 -0.12 0.17 -0.04 3.95 4.23 1nd7A1 SER 647 HB3 0.18 0.19 0.30 -0.04 3.93 4.56 1nd7A1 THR 648 H -0.10 0.19 -0.49 -0.55 8.28 7.34 1nd7A1 THR 648 HA -1.04 0.01 0.25 -0.75 4.39 2.86 1nd7A1 THR 648 HB -0.12 -0.03 0.03 -0.04 4.32 4.15 1nd7A1 THR 648 HG23 0.03 0.02 0.07 -0.04 1.22 1.31 1nd7A1 ILE 649 H -0.12 0.51 -0.53 -0.55 8.25 7.56 1nd7A1 ILE 649 HA -0.07 -0.03 0.35 -0.75 4.18 3.68 1nd7A1 ILE 649 HB -0.05 -0.06 -0.01 -0.04 1.89 1.73 1nd7A1 ILE 649 HG12 -0.07 0.41 0.19 -0.04 1.49 1.98 1nd7A1 ILE 649 HG13 -0.07 -0.27 0.11 -0.04 1.21 0.93 1nd7A1 ILE 649 HG23 -0.05 0.00 0.07 -0.04 0.93 0.91 1nd7A1 ILE 649 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.75 1nd7A1 ASN 650 H -0.10 0.31 -0.08 -0.55 8.53 8.11 1nd7A1 ASN 650 HA -0.01 0.07 0.54 -0.75 4.76 4.60 1nd7A1 ASN 650 HB2 -0.06 0.07 0.12 -0.04 2.88 2.97 1nd7A1 ASN 650 HB3 -0.01 0.09 0.22 -0.04 2.79 3.05 1nd7A1 ASN 650 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.86 1nd7A1 ASN 650 HD22 -0.26 0.13 -0.01 -0.04 7.74 7.56 1nd7A1 PRO 651 HA 0.05 0.14 0.44 -0.51 4.44 4.56 1nd7A1 PRO 651 HB2 0.06 -0.02 0.09 -0.04 2.28 2.37 1nd7A1 PRO 651 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 1nd7A1 PRO 651 HG2 0.06 -0.04 0.05 -0.04 2.03 2.06 1nd7A1 PRO 651 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1nd7A1 PRO 651 HD2 0.02 -0.01 0.32 -0.04 3.68 3.97 1nd7A1 PRO 651 HD3 -0.00 0.42 0.37 -0.04 3.65 4.40 1nd7A1 ASP 652 H 0.17 0.10 -0.57 -0.55 8.40 7.55 1nd7A1 ASP 652 HA 0.18 0.22 0.92 -0.75 4.63 5.20 1nd7A1 ASP 652 HB2 0.24 0.04 -0.00 -0.04 2.71 2.94 1nd7A1 ASP 652 HB3 0.12 -0.05 0.15 -0.04 2.70 2.88 1nd7A1 HIS 653 H 0.42 0.67 -0.14 -0.55 8.41 8.82 1nd7A1 HIS 653 HA 0.15 0.02 0.33 -0.75 4.63 4.39 1nd7A1 HIS 653 HB2 0.20 -0.05 0.02 -0.04 3.26 3.39 1nd7A1 HIS 653 HB3 0.08 0.29 0.15 -0.04 3.20 3.68 1nd7A1 HIS 653 HD2 0.12 -0.11 -0.13 -0.04 6.97 6.81 1nd7A1 HIS 653 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.64 1nd7A1 LEU 654 H 0.05 0.17 -0.41 -0.55 8.37 7.62 1nd7A1 LEU 654 HA 0.14 0.06 0.37 -0.75 4.35 4.17 1nd7A1 LEU 654 HB2 0.03 0.05 -0.01 -0.04 1.64 1.66 1nd7A1 LEU 654 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 1nd7A1 LEU 654 HG -0.40 0.02 -0.06 -0.04 1.64 1.16 1nd7A1 LEU 654 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.85 1nd7A1 LEU 654 HD23 -0.25 0.00 -0.25 -0.04 0.89 0.35 1nd7A1 SER 655 H 0.14 0.34 -0.20 -0.55 8.46 8.19 1nd7A1 SER 655 HA 0.12 0.08 0.49 -0.75 4.49 4.43 1nd7A1 SER 655 HB2 0.05 0.15 0.16 -0.04 3.95 4.26 1nd7A1 SER 655 HB3 0.17 0.02 0.01 -0.04 3.93 4.09 1nd7A1 TYR 656 H 0.16 0.35 -0.15 -0.55 8.29 8.10 1nd7A1 TYR 656 HA 0.08 0.05 0.45 -0.75 4.56 4.38 1nd7A1 TYR 656 HB2 -0.20 0.13 0.12 -0.04 3.06 3.07 1nd7A1 TYR 656 HB3 -0.14 -0.01 -0.03 -0.04 2.98 2.76 1nd7A1 TYR 656 HD2 -0.41 0.03 -0.15 -0.04 7.15 6.58 1nd7A1 TYR 656 HE2 -0.63 -0.05 -0.08 -0.04 6.85 6.05 1nd7A1 PHE 657 H 0.22 0.50 -0.13 -0.55 8.34 8.38 1nd7A1 PHE 657 HA 0.30 0.03 0.46 -0.75 4.62 4.66 1nd7A1 PHE 657 HB2 0.08 0.02 0.12 -0.04 3.15 3.33 1nd7A1 PHE 657 HB3 0.20 0.03 -0.04 -0.04 3.06 3.20 1nd7A1 PHE 657 HD2 0.05 -0.03 -0.13 -0.04 7.28 7.13 1nd7A1 PHE 657 HE2 -0.38 -0.01 -0.06 -0.04 7.38 6.89 1nd7A1 PHE 657 HZ -0.30 0.26 0.13 -0.04 7.32 7.38 1nd7A1 CYS 658 H 0.28 0.42 -0.31 -0.55 8.50 8.34 1nd7A1 CYS 658 HA 0.16 0.17 0.43 -0.75 4.58 4.58 1nd7A1 CYS 658 HB2 0.13 0.01 0.16 -0.04 2.97 3.23 1nd7A1 CYS 658 HB3 0.18 0.18 0.20 -0.04 2.97 3.49 1nd7A1 PHE 659 H 0.40 0.42 -0.21 -0.55 8.34 8.40 1nd7A1 PHE 659 HA 0.13 0.05 0.32 -0.75 4.62 4.37 1nd7A1 PHE 659 HB2 0.33 0.03 0.10 -0.04 3.15 3.57 1nd7A1 PHE 659 HB3 0.28 0.10 0.20 -0.04 3.06 3.60 1nd7A1 PHE 659 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 1nd7A1 PHE 659 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.19 1nd7A1 PHE 659 HZ -0.19 -0.05 -0.17 -0.04 7.32 6.87 1nd7A1 ILE 660 H 0.27 0.56 -0.18 -0.55 8.25 8.35 1nd7A1 ILE 660 HA -0.15 -0.01 0.41 -0.75 4.18 3.67 1nd7A1 ILE 660 HB 0.51 0.10 0.13 -0.04 1.89 2.59 1nd7A1 ILE 660 HG12 0.15 -0.07 -0.02 -0.04 1.49 1.51 1nd7A1 ILE 660 HG13 0.26 0.10 0.04 -0.04 1.21 1.57 1nd7A1 ILE 660 HG23 0.65 -0.02 -0.15 -0.04 0.93 1.38 1nd7A1 ILE 660 HD13 0.35 -0.02 -0.11 -0.04 0.88 1.07 1nd7A1 GLY 661 H 0.19 0.55 -0.20 -0.55 8.43 8.42 1nd7A1 GLY 661 HA2 -0.46 -0.03 0.43 -0.51 4.01 3.44 1nd7A1 GLY 661 HA3 -0.36 0.21 0.42 -0.51 4.01 3.76 1nd7A1 ARG 662 H 0.04 0.56 -0.20 -0.55 8.46 8.31 1nd7A1 ARG 662 HA -0.08 0.13 0.29 -0.75 4.34 3.92 1nd7A1 ARG 662 HB2 0.12 0.09 0.10 -0.04 1.90 2.17 1nd7A1 ARG 662 HB3 0.06 -0.02 -0.05 -0.04 1.80 1.75 1nd7A1 ARG 662 HG2 -0.01 0.13 0.02 -0.04 1.67 1.77 1nd7A1 ARG 662 HG3 0.06 0.10 -0.03 -0.04 1.67 1.77 1nd7A1 ARG 662 HD2 0.10 -0.03 -0.12 -0.04 3.22 3.13 1nd7A1 ARG 662 HD3 0.02 0.02 -0.06 -0.04 3.22 3.15 1nd7A1 PHE 663 H 0.05 0.53 -0.22 -0.55 8.34 8.15 1nd7A1 PHE 663 HA 0.05 0.03 0.39 -0.75 4.62 4.34 1nd7A1 PHE 663 HB2 -0.45 -0.01 0.03 -0.04 3.15 2.68 1nd7A1 PHE 663 HB3 -0.34 0.09 0.14 -0.04 3.06 2.90 1nd7A1 PHE 663 HD2 -0.20 0.03 -0.09 -0.04 7.28 6.98 1nd7A1 PHE 663 HE2 -0.77 -0.03 -0.14 -0.04 7.38 6.41 1nd7A1 PHE 663 HZ -0.23 0.11 -0.02 -0.04 7.32 7.14 1nd7A1 ILE 664 H 0.13 0.57 -0.13 -0.55 8.25 8.26 1nd7A1 ILE 664 HA -0.20 0.05 0.55 -0.75 4.18 3.83 1nd7A1 ILE 664 HB 0.49 0.09 0.11 -0.04 1.89 2.55 1nd7A1 ILE 664 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.53 1nd7A1 ILE 664 HG13 0.31 0.02 -0.04 -0.04 1.21 1.47 1nd7A1 ILE 664 HG23 0.54 -0.01 -0.11 -0.04 0.93 1.31 1nd7A1 ILE 664 HD13 0.57 -0.02 -0.06 -0.04 0.88 1.32 1nd7A1 ALA 665 H -0.20 0.50 -0.19 -0.55 8.40 7.97 1nd7A1 ALA 665 HA -0.71 0.01 0.46 -0.75 4.34 3.35 1nd7A1 ALA 665 HB3 -1.09 0.02 0.15 -0.04 1.41 0.45 1nd7A1 MET 666 H -0.08 0.41 -0.28 -0.55 8.47 7.97 1nd7A1 MET 666 HA 0.11 0.11 0.37 -0.75 4.52 4.35 1nd7A1 MET 666 HB2 0.15 0.11 0.09 -0.04 2.15 2.46 1nd7A1 MET 666 HB3 0.25 0.05 0.12 -0.04 2.03 2.41 1nd7A1 MET 666 HG2 0.70 -0.07 -0.15 -0.04 2.63 3.08 1nd7A1 MET 666 HG3 0.38 0.20 0.06 -0.04 2.56 3.16 1nd7A1 MET 666 HE3 0.36 0.00 -0.09 -0.04 2.10 2.34 1nd7A1 ALA 667 H -0.11 0.42 -0.23 -0.55 8.40 7.94 1nd7A1 ALA 667 HA -0.86 -0.05 0.34 -0.75 4.34 3.02 1nd7A1 ALA 667 HB3 -0.32 0.06 0.03 -0.04 1.41 1.14 1nd7A1 LEU 668 H -0.01 0.38 -0.31 -0.55 8.37 7.89 1nd7A1 LEU 668 HA 0.04 0.07 0.42 -0.75 4.35 4.13 1nd7A1 LEU 668 HB2 0.13 0.11 0.15 -0.04 1.64 1.99 1nd7A1 LEU 668 HB3 0.32 -0.02 -0.12 -0.04 1.64 1.78 1nd7A1 LEU 668 HG 0.12 0.02 -0.03 -0.04 1.64 1.72 1nd7A1 LEU 668 HD13 0.30 -0.02 -0.08 -0.04 0.93 1.09 1nd7A1 LEU 668 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1nd7A1 PHE 669 H 0.17 0.61 -0.14 -0.55 8.34 8.42 1nd7A1 PHE 669 HA -0.03 -0.02 0.38 -0.75 4.62 4.19 1nd7A1 PHE 669 HB2 -0.08 0.07 0.06 -0.04 3.15 3.16 1nd7A1 PHE 669 HB3 -0.24 0.09 0.10 -0.04 3.06 2.97 1nd7A1 PHE 669 HD2 -0.37 -0.02 -0.09 -0.04 7.28 6.76 1nd7A1 PHE 669 HE2 0.12 0.01 0.03 -0.04 7.38 7.50 1nd7A1 PHE 669 HZ 0.02 0.05 -0.28 -0.04 7.32 7.07 1nd7A1 HIS 670 H 0.06 0.43 -0.34 -0.55 8.41 8.01 1nd7A1 HIS 670 HA -0.04 0.11 0.64 -0.75 4.63 4.59 1nd7A1 HIS 670 HB2 -0.10 0.05 0.05 -0.04 3.26 3.21 1nd7A1 HIS 670 HB3 -0.01 -0.14 0.13 -0.04 3.20 3.14 1nd7A1 HIS 670 HD2 0.28 0.10 0.02 -0.04 6.97 7.32 1nd7A1 HIS 670 HE1 0.21 0.14 -0.15 -0.04 7.75 7.91 1nd7A1 GLY 671 H -0.07 0.46 -0.55 -0.55 8.43 7.72 1nd7A1 GLY 671 HA2 -0.13 0.05 0.31 -0.51 4.01 3.72 1nd7A1 GLY 671 HA3 -0.17 -0.10 0.33 -0.51 4.01 3.57 1nd7A1 LYS 672 H -0.30 0.89 -0.03 -0.55 8.42 8.42 1nd7A1 LYS 672 HA -0.44 0.04 0.79 -0.75 4.32 3.96 1nd7A1 LYS 672 HB2 -1.01 -0.05 0.03 -0.04 1.87 0.81 1nd7A1 LYS 672 HB3 -0.51 -0.06 -0.04 -0.04 1.79 1.14 1nd7A1 LYS 672 HG2 -0.34 0.09 -0.22 -0.04 1.46 0.95 1nd7A1 LYS 672 HG3 -0.97 -0.11 -0.09 -0.04 1.46 0.25 1nd7A1 LYS 672 HD2 -0.03 -0.17 -0.08 -0.04 1.69 1.37 1nd7A1 LYS 672 HD3 -0.19 0.13 -0.12 -0.04 1.68 1.45 1nd7A1 LYS 672 HE2 0.01 0.21 0.01 -0.04 2.99 3.18 1nd7A1 LYS 672 HE3 0.08 -0.18 -0.00 -0.04 2.99 2.85 1nd7A1 PHE 673 H -0.27 0.02 0.11 -0.55 8.34 7.66 1nd7A1 PHE 673 HA -0.06 0.39 0.71 -0.75 4.62 4.90 1nd7A1 PHE 673 HB2 -0.02 -0.14 0.02 -0.04 3.15 2.97 1nd7A1 PHE 673 HB3 -0.03 0.14 -0.08 -0.04 3.06 3.05 1nd7A1 PHE 673 HD2 -0.04 0.09 -0.23 -0.04 7.28 7.06 1nd7A1 PHE 673 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 1nd7A1 PHE 673 HZ -0.03 -0.09 -0.02 -0.04 7.32 7.14 1nd7A1 ILE 674 H 0.12 0.76 0.36 -0.55 8.25 8.94 1nd7A1 ILE 674 HA 0.13 0.15 0.79 -0.75 4.18 4.49 1nd7A1 ILE 674 HB -0.00 -0.05 -0.03 -0.04 1.89 1.77 1nd7A1 ILE 674 HG12 0.02 0.21 0.07 -0.04 1.49 1.75 1nd7A1 ILE 674 HG13 -0.06 -0.24 -0.15 -0.04 1.21 0.72 1nd7A1 ILE 674 HG23 0.01 0.04 -0.27 -0.04 0.93 0.66 1nd7A1 ILE 674 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 1nd7A1 ASP 675 H -0.04 0.18 0.04 -0.55 8.40 8.03 1nd7A1 ASP 675 HA -0.03 0.17 0.62 -0.75 4.63 4.63 1nd7A1 ASP 675 HB2 -0.36 -0.01 0.14 -0.04 2.71 2.44 1nd7A1 ASP 675 HB3 -0.02 0.01 0.16 -0.04 2.70 2.81 1nd7A1 THR 676 H -0.12 0.46 -0.37 -0.55 8.28 7.71 1nd7A1 THR 676 HA -0.35 0.11 0.51 -0.75 4.39 3.91 1nd7A1 THR 676 HB -0.34 0.05 -0.02 -0.04 4.32 3.96 1nd7A1 THR 676 HG23 -0.07 0.05 -0.09 -0.04 1.22 1.07 1nd7A1 GLY 677 H -0.44 0.10 0.15 -0.55 8.43 7.70 1nd7A1 GLY 677 HA2 -0.05 0.30 0.93 -0.51 4.01 4.68 1nd7A1 GLY 677 HA3 -0.04 0.02 0.49 -0.51 4.01 3.97 1nd7A1 PHE 678 H -0.36 0.06 -0.04 -0.55 8.34 7.45 1nd7A1 PHE 678 HA -0.36 0.09 0.50 -0.75 4.62 4.10 1nd7A1 PHE 678 HB2 -0.53 0.03 0.03 -0.04 3.15 2.63 1nd7A1 PHE 678 HB3 -0.87 0.01 0.02 -0.04 3.06 2.18 1nd7A1 PHE 678 HD2 -0.24 0.05 -0.04 -0.04 7.28 7.01 1nd7A1 PHE 678 HE2 -0.21 0.04 -0.08 -0.04 7.38 7.10 1nd7A1 PHE 678 HZ -0.08 0.03 -0.08 -0.04 7.32 7.14 1nd7A1 SER 679 H -0.07 0.06 0.24 -0.55 8.46 8.15 1nd7A1 SER 679 HA 0.06 0.27 0.63 -0.75 4.49 4.69 1nd7A1 SER 679 HB2 0.07 0.03 0.19 -0.04 3.95 4.20 1nd7A1 SER 679 HB3 0.04 0.12 0.14 -0.04 3.93 4.18 1nd7A1 LEU 680 H 0.11 0.31 0.22 -0.55 8.37 8.46 1nd7A1 LEU 680 HA 0.34 0.09 0.42 -0.75 4.35 4.45 1nd7A1 LEU 680 HB2 0.09 0.04 0.13 -0.04 1.64 1.86 1nd7A1 LEU 680 HB3 0.11 -0.07 -0.02 -0.04 1.64 1.61 1nd7A1 LEU 680 HG 0.12 0.24 0.13 -0.04 1.64 2.09 1nd7A1 LEU 680 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1nd7A1 LEU 680 HD23 0.16 -0.04 -0.15 -0.04 0.89 0.82 1nd7A1 PRO 681 HA -0.07 0.07 0.48 -0.51 4.44 4.41 1nd7A1 PRO 681 HB2 -0.10 0.07 -0.07 -0.04 2.28 2.14 1nd7A1 PRO 681 HB3 -0.14 -0.00 0.06 -0.04 2.02 1.89 1nd7A1 PRO 681 HG2 0.19 0.01 0.01 -0.04 2.03 2.21 1nd7A1 PRO 681 HG3 0.30 0.15 0.03 -0.04 2.03 2.47 1nd7A1 PRO 681 HD2 0.10 -0.00 0.13 -0.04 3.68 3.86 1nd7A1 PRO 681 HD3 0.09 0.16 0.09 -0.04 3.65 3.95 1nd7A1 PHE 682 H 0.08 0.19 -0.32 -0.55 8.34 7.74 1nd7A1 PHE 682 HA -0.18 0.07 0.44 -0.75 4.62 4.19 1nd7A1 PHE 682 HB2 -0.24 -0.03 0.14 -0.04 3.15 2.97 1nd7A1 PHE 682 HB3 -0.47 0.16 0.09 -0.04 3.06 2.81 1nd7A1 PHE 682 HD2 -0.47 0.03 -0.13 -0.04 7.28 6.66 1nd7A1 PHE 682 HE2 -0.71 0.02 -0.04 -0.04 7.38 6.60 1nd7A1 PHE 682 HZ -1.54 0.02 -0.04 -0.04 7.32 5.71 1nd7A1 TYR 683 H -0.01 0.42 -0.23 -0.55 8.29 7.92 1nd7A1 TYR 683 HA 0.06 0.05 0.36 -0.75 4.56 4.28 1nd7A1 TYR 683 HB2 0.06 0.12 0.17 -0.04 3.06 3.37 1nd7A1 TYR 683 HB3 0.04 -0.06 0.01 -0.04 2.98 2.93 1nd7A1 TYR 683 HD2 0.12 -0.04 -0.13 -0.04 7.15 7.06 1nd7A1 TYR 683 HE2 0.22 0.07 -0.13 -0.04 6.85 6.96 1nd7A1 LYS 684 H 0.05 0.38 -0.26 -0.55 8.42 8.03 1nd7A1 LYS 684 HA 0.02 -0.02 0.39 -0.75 4.32 3.95 1nd7A1 LYS 684 HB2 -0.09 0.16 0.21 -0.04 1.87 2.10 1nd7A1 LYS 684 HB3 -0.08 0.17 -0.08 -0.04 1.79 1.76 1nd7A1 LYS 684 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1nd7A1 LYS 684 HG3 0.02 0.04 -0.02 -0.04 1.46 1.47 1nd7A1 LYS 684 HD2 -0.07 -0.09 -0.05 -0.04 1.69 1.43 1nd7A1 LYS 684 HD3 -0.10 0.05 -0.09 -0.04 1.68 1.49 1nd7A1 LYS 684 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1nd7A1 LYS 684 HE3 -0.01 -0.14 0.00 -0.04 2.99 2.80 1nd7A1 ARG 685 H -0.17 0.47 -0.24 -0.55 8.46 7.97 1nd7A1 ARG 685 HA -0.14 0.01 0.39 -0.75 4.34 3.85 1nd7A1 ARG 685 HB2 -0.31 0.07 0.18 -0.04 1.90 1.80 1nd7A1 ARG 685 HB3 -0.47 0.08 0.05 -0.04 1.80 1.42 1nd7A1 ARG 685 HG2 -0.19 -0.04 0.01 -0.04 1.67 1.40 1nd7A1 ARG 685 HG3 -0.28 -0.03 -0.03 -0.04 1.67 1.29 1nd7A1 ARG 685 HD2 -0.17 0.05 -0.08 -0.04 3.22 2.99 1nd7A1 ARG 685 HD3 -0.12 -0.02 0.08 -0.04 3.22 3.12 1nd7A1 MET 686 H -0.17 0.40 -0.21 -0.55 8.47 7.94 1nd7A1 MET 686 HA -0.12 -0.00 0.38 -0.75 4.52 4.02 1nd7A1 MET 686 HB2 0.03 0.14 0.10 -0.04 2.15 2.38 1nd7A1 MET 686 HB3 -0.10 -0.00 -0.02 -0.04 2.03 1.87 1nd7A1 MET 686 HG2 -0.05 -0.04 -0.01 -0.04 2.63 2.49 1nd7A1 MET 686 HG3 -0.22 0.10 -0.02 -0.04 2.56 2.39 1nd7A1 MET 686 HE3 0.54 -0.02 -0.16 -0.04 2.10 2.42 1nd7A1 LEU 687 H -0.01 0.32 -0.44 -0.55 8.37 7.70 1nd7A1 LEU 687 HA 0.05 0.14 0.58 -0.75 4.35 4.37 1nd7A1 LEU 687 HB2 0.05 -0.04 0.03 -0.04 1.64 1.64 1nd7A1 LEU 687 HB3 0.08 0.02 0.05 -0.04 1.64 1.75 1nd7A1 LEU 687 HG 0.07 0.00 -0.14 -0.04 1.64 1.53 1nd7A1 LEU 687 HD13 0.08 -0.03 -0.31 -0.04 0.93 0.63 1nd7A1 LEU 687 HD23 0.15 0.03 -0.15 -0.04 0.89 0.87 1nd7A1 SER 688 H -0.03 0.35 -0.51 -0.55 8.46 7.72 1nd7A1 SER 688 HA -0.03 0.00 0.27 -0.75 4.49 3.99 1nd7A1 SER 688 HB2 0.03 0.21 -0.07 -0.04 3.95 4.08 1nd7A1 SER 688 HB3 0.01 -0.12 0.18 -0.04 3.93 3.96 1nd7A1 LYS 689 H -0.02 0.65 -0.06 -0.55 8.42 8.43 1nd7A1 LYS 689 HA 0.01 0.12 0.80 -0.75 4.32 4.49 1nd7A1 LYS 689 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.81 1nd7A1 LYS 689 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1nd7A1 LYS 689 HG2 0.04 0.04 -0.06 -0.04 1.46 1.44 1nd7A1 LYS 689 HG3 0.04 0.12 -0.24 -0.04 1.46 1.34 1nd7A1 LYS 689 HD2 0.04 -0.13 0.02 -0.04 1.69 1.58 1nd7A1 LYS 689 HD3 0.04 -0.06 0.01 -0.04 1.68 1.62 1nd7A1 LYS 689 HE2 0.08 0.15 0.03 -0.04 2.99 3.21 1nd7A1 LYS 689 HE3 0.07 -0.25 0.12 -0.04 2.99 2.89 1nd7A1 LYS 690 H -0.00 0.12 0.07 -0.55 8.42 8.06 1nd7A1 LYS 690 HA -0.04 0.02 0.34 -0.75 4.32 3.89 1nd7A1 LYS 690 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1nd7A1 LYS 690 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1nd7A1 LYS 690 HG2 -0.00 0.24 -0.13 -0.04 1.46 1.53 1nd7A1 LYS 690 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1nd7A1 LYS 690 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1nd7A1 LYS 690 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 1nd7A1 LYS 690 HE2 0.03 -0.00 0.00 -0.04 2.99 2.97 1nd7A1 LYS 690 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1nd7A1 LEU 691 H -0.09 0.09 0.15 -0.55 8.37 7.97 1nd7A1 LEU 691 HA -0.14 0.07 0.54 -0.75 4.35 4.07 1nd7A1 LEU 691 HB2 -0.18 -0.04 0.02 -0.04 1.64 1.41 1nd7A1 LEU 691 HB3 -0.44 0.00 -0.01 -0.04 1.64 1.15 1nd7A1 LEU 691 HG -0.26 0.04 0.04 -0.04 1.64 1.42 1nd7A1 LEU 691 HD13 -0.87 -0.00 -0.05 -0.04 0.93 -0.03 1nd7A1 LEU 691 HD23 -0.47 0.03 -0.02 -0.04 0.89 0.40 1nd7A1 THR 692 H -0.03 0.07 0.19 -0.55 8.28 7.97 1nd7A1 THR 692 HA 0.05 0.29 0.84 -0.75 4.39 4.82 1nd7A1 THR 692 HB 0.08 -0.06 0.18 -0.04 4.32 4.48 1nd7A1 THR 692 HG23 0.03 0.08 -0.05 -0.04 1.22 1.24 1nd7A1 ILE 693 H 0.11 0.24 0.16 -0.55 8.25 8.21 1nd7A1 ILE 693 HA 0.22 0.12 0.41 -0.75 4.18 4.18 1nd7A1 ILE 693 HB 0.10 0.05 0.09 -0.04 1.89 2.09 1nd7A1 ILE 693 HG12 0.14 -0.00 -0.01 -0.04 1.49 1.57 1nd7A1 ILE 693 HG13 0.15 -0.01 0.06 -0.04 1.21 1.38 1nd7A1 ILE 693 HG23 0.15 0.01 -0.07 -0.04 0.93 0.98 1nd7A1 ILE 693 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.68 1nd7A1 LYS 694 H 0.16 0.07 -0.21 -0.55 8.42 7.88 1nd7A1 LYS 694 HA 0.21 0.12 0.48 -0.75 4.32 4.37 1nd7A1 LYS 694 HB2 0.14 0.03 0.10 -0.04 1.87 2.10 1nd7A1 LYS 694 HB3 0.10 -0.03 0.07 -0.04 1.79 1.88 1nd7A1 LYS 694 HG2 0.05 -0.02 -0.16 -0.04 1.46 1.30 1nd7A1 LYS 694 HG3 0.08 0.04 0.09 -0.04 1.46 1.63 1nd7A1 LYS 694 HD2 0.10 0.00 0.05 -0.04 1.69 1.80 1nd7A1 LYS 694 HD3 0.08 0.02 0.01 -0.04 1.68 1.74 1nd7A1 LYS 694 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1nd7A1 LYS 694 HE3 -0.05 0.06 0.08 -0.04 2.99 3.04 1nd7A1 ASP 695 H 0.12 0.05 -0.23 -0.55 8.40 7.79 1nd7A1 ASP 695 HA 0.13 0.08 0.34 -0.75 4.63 4.42 1nd7A1 ASP 695 HB2 0.04 0.25 0.11 -0.04 2.71 3.07 1nd7A1 ASP 695 HB3 0.01 0.02 -0.00 -0.04 2.70 2.68 1nd7A1 LEU 696 H 0.30 0.21 -0.54 -0.55 8.37 7.80 1nd7A1 LEU 696 HA 0.19 0.05 0.35 -0.75 4.35 4.18 1nd7A1 LEU 696 HB2 0.43 0.36 0.17 -0.04 1.64 2.55 1nd7A1 LEU 696 HB3 0.37 -0.07 -0.06 -0.04 1.64 1.84 1nd7A1 LEU 696 HG 0.41 0.04 -0.02 -0.04 1.64 2.02 1nd7A1 LEU 696 HD13 0.35 -0.02 -0.05 -0.04 0.93 1.18 1nd7A1 LEU 696 HD23 0.16 0.00 -0.01 -0.04 0.89 1.00 1nd7A1 GLU 697 H 0.02 0.38 -0.16 -0.55 8.60 8.29 1nd7A1 GLU 697 HA -0.50 -0.05 0.30 -0.75 4.29 3.29 1nd7A1 GLU 697 HB2 -1.36 -0.02 0.17 -0.04 2.09 0.83 1nd7A1 GLU 697 HB3 -0.23 0.30 0.20 -0.04 1.99 2.23 1nd7A1 GLU 697 HG2 -0.10 -0.09 -0.14 -0.04 2.34 1.97 1nd7A1 GLU 697 HG3 -0.35 -0.05 0.07 -0.04 2.34 1.97 1nd7A1 SER 698 H 0.01 0.36 -0.52 -0.55 8.46 7.76 1nd7A1 SER 698 HA -0.06 0.06 0.62 -0.75 4.49 4.35 1nd7A1 SER 698 HB2 -0.00 0.03 0.13 -0.04 3.95 4.07 1nd7A1 SER 698 HB3 0.00 -0.09 0.03 -0.04 3.93 3.83 1nd7A1 ILE 699 H -0.05 0.59 -0.22 -0.55 8.25 8.01 1nd7A1 ILE 699 HA -0.11 0.20 1.02 -0.75 4.18 4.54 1nd7A1 ILE 699 HB -0.40 0.01 0.10 -0.04 1.89 1.56 1nd7A1 ILE 699 HG12 -0.46 -0.04 -0.05 -0.04 1.49 0.89 1nd7A1 ILE 699 HG13 -0.12 0.03 -0.01 -0.04 1.21 1.07 1nd7A1 ILE 699 HG23 -0.46 -0.01 -0.16 -0.04 0.93 0.27 1nd7A1 ILE 699 HD13 0.16 0.01 -0.38 -0.04 0.88 0.64 1nd7A1 ASP 700 H -0.04 0.57 0.06 -0.55 8.40 8.43 1nd7A1 ASP 700 HA -0.02 0.16 0.75 -0.75 4.63 4.77 1nd7A1 ASP 700 HB2 -0.17 0.18 -0.18 -0.04 2.71 2.50 1nd7A1 ASP 700 HB3 0.04 -0.07 0.17 -0.04 2.70 2.80 1nd7A1 THR 701 H 0.03 0.29 0.06 -0.55 8.28 8.10 1nd7A1 THR 701 HA 0.13 0.10 0.42 -0.75 4.39 4.28 1nd7A1 THR 701 HB 0.17 0.02 0.07 -0.04 4.32 4.53 1nd7A1 THR 701 HG23 0.04 0.05 0.08 -0.04 1.22 1.35 1nd7A1 GLU 702 H 0.11 0.10 -0.22 -0.55 8.60 8.05 1nd7A1 GLU 702 HA 0.11 0.13 0.45 -0.75 4.29 4.22 1nd7A1 GLU 702 HB2 0.08 0.04 0.08 -0.04 2.09 2.25 1nd7A1 GLU 702 HB3 0.12 -0.02 0.06 -0.04 1.99 2.10 1nd7A1 GLU 702 HG2 0.08 -0.01 -0.17 -0.04 2.34 2.20 1nd7A1 GLU 702 HG3 0.05 0.02 0.02 -0.04 2.34 2.39 1nd7A1 PHE 703 H 0.27 0.10 -0.15 -0.55 8.34 8.01 1nd7A1 PHE 703 HA 0.07 0.07 0.41 -0.75 4.62 4.41 1nd7A1 PHE 703 HB2 0.05 -0.01 0.11 -0.04 3.15 3.25 1nd7A1 PHE 703 HB3 0.07 0.10 0.06 -0.04 3.06 3.25 1nd7A1 PHE 703 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.23 1nd7A1 PHE 703 HE2 0.22 0.01 -0.14 -0.04 7.38 7.43 1nd7A1 PHE 703 HZ 0.29 0.01 -0.03 -0.04 7.32 7.55 1nd7A1 TYR 704 H 0.37 0.69 -0.13 -0.55 8.29 8.67 1nd7A1 TYR 704 HA 0.15 -0.01 0.38 -0.75 4.56 4.33 1nd7A1 TYR 704 HB2 0.14 -0.05 -0.20 -0.04 3.06 2.90 1nd7A1 TYR 704 HB3 0.11 0.09 0.09 -0.04 2.98 3.23 1nd7A1 TYR 704 HD2 0.11 0.11 -0.01 -0.04 7.15 7.31 1nd7A1 TYR 704 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.78 1nd7A1 ASN 705 H 0.22 0.49 -0.25 -0.55 8.53 8.44 1nd7A1 ASN 705 HA -0.04 0.01 0.40 -0.75 4.76 4.37 1nd7A1 ASN 705 HB2 0.09 0.11 0.17 -0.04 2.88 3.20 1nd7A1 ASN 705 HB3 0.06 -0.04 0.02 -0.04 2.79 2.79 1nd7A1 ASN 705 HD21 0.13 -0.07 -0.04 -0.04 7.03 7.01 1nd7A1 ASN 705 HD22 0.10 -0.06 -0.02 -0.04 7.74 7.72 1nd7A1 SER 706 H -0.01 0.38 -0.27 -0.55 8.46 8.02 1nd7A1 SER 706 HA 0.01 0.06 0.48 -0.75 4.49 4.29 1nd7A1 SER 706 HB2 -0.09 -0.04 0.04 -0.04 3.95 3.81 1nd7A1 SER 706 HB3 -0.07 0.03 0.10 -0.04 3.93 3.95 1nd7A1 LEU 707 H -0.11 0.49 -0.10 -0.55 8.37 8.10 1nd7A1 LEU 707 HA -0.03 0.04 0.48 -0.75 4.35 4.08 1nd7A1 LEU 707 HB2 -0.05 0.08 0.10 -0.04 1.64 1.73 1nd7A1 LEU 707 HB3 -0.03 -0.06 0.00 -0.04 1.64 1.50 1nd7A1 LEU 707 HG -0.40 0.15 -0.00 -0.04 1.64 1.34 1nd7A1 LEU 707 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 1nd7A1 LEU 707 HD23 -0.22 -0.02 -0.06 -0.04 0.89 0.55 1nd7A1 ILE 708 H -0.16 0.52 -0.22 -0.55 8.25 7.84 1nd7A1 ILE 708 HA -0.14 -0.04 0.41 -0.75 4.18 3.66 1nd7A1 ILE 708 HB -0.25 0.13 0.17 -0.04 1.89 1.90 1nd7A1 ILE 708 HG12 -0.92 0.07 0.03 -0.04 1.49 0.63 1nd7A1 ILE 708 HG13 -0.76 -0.03 -0.03 -0.04 1.21 0.35 1nd7A1 ILE 708 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1nd7A1 ILE 708 HD13 -0.13 -0.03 0.01 -0.04 0.88 0.69 1nd7A1 TRP 709 H 0.16 0.44 -0.21 -0.55 7.97 7.81 1nd7A1 TRP 709 HA -0.05 0.05 0.22 -0.75 4.62 4.08 1nd7A1 TRP 709 HB2 -0.05 0.05 0.11 -0.04 3.23 3.29 1nd7A1 TRP 709 HB3 -0.06 0.07 0.07 -0.04 3.23 3.28 1nd7A1 TRP 709 HD1 -0.03 -0.03 -0.02 -0.04 7.22 7.11 1nd7A1 TRP 709 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.07 1nd7A1 TRP 709 HE3 -0.04 0.04 -0.38 -0.04 7.59 7.17 1nd7A1 TRP 709 HZ2 -0.02 0.11 -0.09 -0.04 7.44 7.40 1nd7A1 TRP 709 HZ3 -0.04 -0.08 -0.18 -0.04 7.13 6.79 1nd7A1 TRP 709 HH2 -0.03 -0.57 -0.12 -0.04 7.19 6.43 1nd7A1 ILE 710 H 0.26 0.38 -0.30 -0.55 8.25 8.03 1nd7A1 ILE 710 HA 0.12 -0.02 0.25 -0.75 4.18 3.77 1nd7A1 ILE 710 HB 0.09 0.06 0.08 -0.04 1.89 2.08 1nd7A1 ILE 710 HG12 0.33 -0.07 -0.00 -0.04 1.49 1.70 1nd7A1 ILE 710 HG13 0.27 0.36 0.12 -0.04 1.21 1.92 1nd7A1 ILE 710 HG23 0.09 -0.04 -0.10 -0.04 0.93 0.84 1nd7A1 ILE 710 HD13 0.13 -0.05 -0.06 -0.04 0.88 0.85 1nd7A1 ARG 711 H -0.05 0.36 -0.50 -0.55 8.46 7.71 1nd7A1 ARG 711 HA -0.05 -0.08 0.36 -0.75 4.34 3.82 1nd7A1 ARG 711 HB2 -0.04 0.02 0.14 -0.04 1.90 1.98 1nd7A1 ARG 711 HB3 -0.08 0.10 0.27 -0.04 1.80 2.05 1nd7A1 ARG 711 HG2 -0.06 0.02 -0.06 -0.04 1.67 1.53 1nd7A1 ARG 711 HG3 -0.03 -0.06 0.00 -0.04 1.67 1.54 1nd7A1 ARG 711 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1nd7A1 ARG 711 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.16 1nd7A1 ASP 712 H -0.12 0.13 0.07 -0.55 8.40 7.93 1nd7A1 ASP 712 HA -0.14 -0.02 0.43 -0.75 4.63 4.14 1nd7A1 ASP 712 HB2 -0.11 -0.03 0.13 -0.04 2.71 2.66 1nd7A1 ASP 712 HB3 -0.08 -0.07 0.12 -0.04 2.70 2.62 1nd7A1 ASN 713 H -0.26 0.62 0.29 -0.55 8.53 8.63 1nd7A1 ASN 713 HA -0.35 -0.14 0.36 -0.75 4.76 3.87 1nd7A1 ASN 713 HB2 -0.77 0.24 0.08 -0.04 2.88 2.39 1nd7A1 ASN 713 HB3 -1.38 0.45 -0.18 -0.04 2.79 1.64 1nd7A1 ASN 713 HD21 -0.12 -0.06 0.02 -0.04 7.03 6.83 1nd7A1 ASN 713 HD22 -0.47 0.04 0.07 -0.04 7.74 7.33 1nd7A1 ASN 714 H -0.25 0.10 0.13 -0.55 8.53 7.95 1nd7A1 ASN 714 HA -0.16 0.14 0.89 -0.75 4.76 4.87 1nd7A1 ASN 714 HB2 -0.10 -0.01 0.11 -0.04 2.88 2.84 1nd7A1 ASN 714 HB3 -0.08 -0.00 0.12 -0.04 2.79 2.79 1nd7A1 ASN 714 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.94 1nd7A1 ASN 714 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.65 1nd7A1 ILE 715 H -0.06 0.13 0.14 -0.55 8.25 7.91 1nd7A1 ILE 715 HA 0.30 0.03 0.40 -0.75 4.18 4.16 1nd7A1 ILE 715 HB 0.01 -0.09 0.18 -0.04 1.89 1.95 1nd7A1 ILE 715 HG12 0.08 -0.00 -0.06 -0.04 1.49 1.46 1nd7A1 ILE 715 HG13 0.18 0.08 -0.00 -0.04 1.21 1.43 1nd7A1 ILE 715 HG23 0.04 0.02 0.01 -0.04 0.93 0.95 1nd7A1 ILE 715 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1nd7A1 GLU 716 H 0.65 0.28 0.20 -0.55 8.60 9.19 1nd7A1 GLU 716 HA 0.20 -0.14 0.30 -0.75 4.29 3.90 1nd7A1 GLU 716 HB2 0.08 0.05 -0.08 -0.04 2.09 2.10 1nd7A1 GLU 716 HB3 0.07 -0.07 0.10 -0.04 1.99 2.05 1nd7A1 GLU 716 HG2 0.04 -0.14 0.17 -0.04 2.34 2.37 1nd7A1 GLU 716 HG3 0.07 0.24 0.20 -0.04 2.34 2.81 1nd7A1 GLU 717 H 0.07 0.22 0.17 -0.55 8.60 8.52 1nd7A1 GLU 717 HA 0.02 0.05 0.33 -0.75 4.29 3.93 1nd7A1 GLU 717 HB2 0.09 0.17 0.28 -0.04 2.09 2.60 1nd7A1 GLU 717 HB3 0.03 0.02 0.16 -0.04 1.99 2.17 1nd7A1 GLU 717 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 1nd7A1 GLU 717 HG3 0.06 0.05 -0.19 -0.04 2.34 2.23 1nd7A1 CYS 718 H 0.06 -0.06 -0.61 -0.55 8.50 7.34 1nd7A1 CYS 718 HA -0.19 0.16 0.58 -0.75 4.58 4.38 1nd7A1 CYS 718 HB2 -0.40 0.06 -0.09 -0.04 2.97 2.49 1nd7A1 CYS 718 HB3 -1.08 0.04 -0.02 -0.04 2.97 1.87 1nd7A1 GLY 719 H -0.03 0.14 -0.02 -0.55 8.43 7.96 1nd7A1 GLY 719 HA2 -0.07 0.03 0.41 -0.51 4.01 3.86 1nd7A1 GLY 719 HA3 0.08 0.10 0.19 -0.51 4.01 3.87 1nd7A1 LEU 720 H -0.02 0.16 -0.02 -0.55 8.37 7.94 1nd7A1 LEU 720 HA -0.01 0.29 1.09 -0.75 4.35 4.96 1nd7A1 LEU 720 HB2 -0.02 0.01 -0.04 -0.04 1.64 1.55 1nd7A1 LEU 720 HB3 -0.02 -1.51 0.35 -0.04 1.64 0.41 1nd7A1 LEU 720 HG -0.01 0.14 0.02 -0.04 1.64 1.75 1nd7A1 LEU 720 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.73 1nd7A1 LEU 720 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 1nd7A1 GLU 721 H -0.03 0.14 0.11 -0.55 8.60 8.28 1nd7A1 GLU 721 HA -0.17 0.28 1.30 -0.75 4.29 4.94 1nd7A1 GLU 721 HB2 -0.10 0.03 0.03 -0.04 2.09 2.01 1nd7A1 GLU 721 HB3 -0.04 0.01 0.06 -0.04 1.99 1.97 1nd7A1 GLU 721 HG2 0.02 -0.05 0.14 -0.04 2.34 2.42 1nd7A1 GLU 721 HG3 0.10 0.02 0.08 -0.04 2.34 2.50 1nd7A1 MET 722 H -0.31 0.34 0.33 -0.55 8.47 8.29 1nd7A1 MET 722 HA -0.04 0.15 0.78 -0.75 4.52 4.65 1nd7A1 MET 722 HB2 -0.39 -0.03 0.07 -0.04 2.15 1.76 1nd7A1 MET 722 HB3 -0.24 0.07 0.07 -0.04 2.03 1.89 1nd7A1 MET 722 HG2 -0.05 0.07 -0.11 -0.04 2.63 2.49 1nd7A1 MET 722 HG3 -0.10 -0.10 -0.50 -0.04 2.56 1.82 1nd7A1 MET 722 HE3 -0.10 0.02 -0.05 -0.04 2.10 1.93 1nd7A1 TYR 723 H 0.14 0.18 0.16 -0.55 8.29 8.23 1nd7A1 TYR 723 HA 0.03 0.28 1.04 -0.75 4.56 5.16 1nd7A1 TYR 723 HB2 0.01 -0.06 -0.06 -0.04 3.06 2.91 1nd7A1 TYR 723 HB3 0.06 0.10 -0.09 -0.04 2.98 3.01 1nd7A1 TYR 723 HD2 0.00 -0.05 -0.53 -0.04 7.15 6.54 1nd7A1 TYR 723 HE2 -0.01 0.03 -0.17 -0.04 6.85 6.65 1nd7A1 PHE 724 H 0.49 0.56 0.20 -0.55 8.34 9.04 1nd7A1 PHE 724 HA 0.23 0.13 0.61 -0.75 4.62 4.84 1nd7A1 PHE 724 HB2 0.06 0.09 0.30 -0.04 3.15 3.57 1nd7A1 PHE 724 HB3 0.08 -0.15 0.19 -0.04 3.06 3.14 1nd7A1 PHE 724 HD2 0.04 0.17 -0.10 -0.04 7.28 7.36 1nd7A1 PHE 724 HE2 0.01 -0.01 -0.20 -0.04 7.38 7.14 1nd7A1 PHE 724 HZ 0.06 -0.14 -0.14 -0.04 7.32 7.06 1nd7A1 SER 725 H 0.12 0.70 -0.27 -0.55 8.46 8.46 1nd7A1 SER 725 HA -0.02 0.11 0.65 -0.75 4.49 4.47 1nd7A1 SER 725 HB2 -0.01 -0.02 -0.23 -0.04 3.95 3.64 1nd7A1 SER 725 HB3 0.04 -0.10 -0.50 -0.04 3.93 3.33 1nd7A1 VAL 726 H -0.07 0.72 0.31 -0.55 8.24 8.65 1nd7A1 VAL 726 HA -0.16 0.09 0.77 -0.75 4.13 4.08 1nd7A1 VAL 726 HB -0.76 -0.05 0.02 -0.04 2.12 1.29 1nd7A1 VAL 726 HG13 -0.84 0.03 -0.06 -0.04 0.97 0.06 1nd7A1 VAL 726 HG23 -0.80 0.04 -0.27 -0.04 0.95 -0.12 1nd7A1 ASP 727 H -0.06 0.30 0.05 -0.55 8.40 8.14 1nd7A1 ASP 727 HA 0.03 0.27 0.63 -0.75 4.63 4.81 1nd7A1 ASP 727 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1nd7A1 ASP 727 HB3 0.01 0.18 0.08 -0.04 2.70 2.93 1nd7A1 MET 728 H 0.08 0.19 -0.27 -0.55 8.47 7.93 1nd7A1 MET 728 HA 0.34 0.03 0.10 -0.75 4.52 4.23 1nd7A1 MET 728 HB2 0.11 0.02 0.06 -0.04 2.15 2.29 1nd7A1 MET 728 HB3 0.16 0.01 0.08 -0.04 2.03 2.24 1nd7A1 MET 728 HG2 0.17 0.01 -0.02 -0.04 2.63 2.74 1nd7A1 MET 728 HG3 0.15 0.12 0.03 -0.04 2.56 2.82 1nd7A1 MET 728 HE3 0.07 0.00 -0.16 -0.04 2.10 1.97 1nd7A1 GLU 729 H 0.09 0.18 0.08 -0.55 8.60 8.41 1nd7A1 GLU 729 HA 0.05 0.05 0.14 -0.75 4.29 3.78 1nd7A1 GLU 729 HB2 0.07 0.20 0.20 -0.04 2.09 2.52 1nd7A1 GLU 729 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1nd7A1 GLU 729 HG2 0.01 -0.59 0.23 -0.04 2.34 1.96 1nd7A1 GLU 729 HG3 0.03 0.07 0.15 -0.04 2.34 2.55 1nd7A1 ILE 730 H 0.01 0.12 0.10 -0.55 8.25 7.93 1nd7A1 ILE 730 HA 0.00 -0.08 0.37 -0.75 4.18 3.72 1nd7A1 ILE 730 HB -0.01 -0.01 0.11 -0.04 1.89 1.93 1nd7A1 ILE 730 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.42 1nd7A1 ILE 730 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.07 1nd7A1 ILE 730 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1nd7A1 ILE 730 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1nd7A1 LEU 731 H 0.01 0.12 -0.05 -0.55 8.37 7.91 1nd7A1 LEU 731 HA 0.01 0.03 0.38 -0.75 4.35 4.02 1nd7A1 LEU 731 HB2 0.02 0.47 -0.04 -0.04 1.64 2.05 1nd7A1 LEU 731 HB3 0.02 -0.13 -0.15 -0.04 1.64 1.35 1nd7A1 LEU 731 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 1nd7A1 LEU 731 HD13 0.01 -0.09 -0.16 -0.04 0.93 0.66 1nd7A1 LEU 731 HD23 0.01 0.01 0.09 -0.04 0.89 0.96 1nd7A1 GLY 732 H 0.01 0.22 0.06 -0.55 8.43 8.17 1nd7A1 GLY 732 HA2 0.01 0.10 0.71 -0.51 4.01 4.31 1nd7A1 GLY 732 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 1nd7A1 LYS 733 H 0.02 0.11 0.05 -0.55 8.42 8.04 1nd7A1 LYS 733 HA 0.01 0.21 0.65 -0.75 4.32 4.43 1nd7A1 LYS 733 HB2 0.02 0.03 -0.03 -0.04 1.87 1.85 1nd7A1 LYS 733 HB3 0.02 0.05 -0.28 -0.04 1.79 1.54 1nd7A1 LYS 733 HG2 0.03 -0.20 -0.18 -0.04 1.46 1.07 1nd7A1 LYS 733 HG3 0.03 0.02 -0.13 -0.04 1.46 1.35 1nd7A1 LYS 733 HD2 0.02 0.00 -0.28 -0.04 1.69 1.39 1nd7A1 LYS 733 HD3 0.02 0.01 -0.38 -0.04 1.68 1.29 1nd7A1 LYS 733 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.87 1nd7A1 LYS 733 HE3 0.03 0.18 -0.15 -0.04 2.99 3.02 1nd7A1 VAL 734 H 0.02 0.02 0.11 -0.55 8.24 7.84 1nd7A1 VAL 734 HA 0.02 0.04 0.31 -0.75 4.13 3.75 1nd7A1 VAL 734 HB 0.01 0.17 0.19 -0.04 2.12 2.44 1nd7A1 VAL 734 HG13 0.01 -0.00 0.07 -0.04 0.97 1.01 1nd7A1 VAL 734 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1nd7A1 THR 735 H 0.03 -0.04 -0.16 -0.55 8.28 7.57 1nd7A1 THR 735 HA 0.02 0.22 0.62 -0.75 4.39 4.50 1nd7A1 THR 735 HB 0.03 0.04 -0.06 -0.04 4.32 4.29 1nd7A1 THR 735 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.03 1nd7A1 SER 736 H 0.04 0.22 0.13 -0.55 8.46 8.31 1nd7A1 SER 736 HA 0.04 0.11 0.89 -0.75 4.49 4.78 1nd7A1 SER 736 HB2 -0.00 0.09 -0.26 -0.04 3.95 3.74 1nd7A1 SER 736 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 1nd7A1 HIS 737 H 0.08 0.83 0.30 -0.55 8.41 9.07 1nd7A1 HIS 737 HA 0.03 0.14 1.02 -0.75 4.63 5.06 1nd7A1 HIS 737 HB2 0.09 -0.02 -0.00 -0.04 3.26 3.28 1nd7A1 HIS 737 HB3 0.02 0.10 0.22 -0.04 3.20 3.49 1nd7A1 HIS 737 HD2 0.09 -0.02 0.01 -0.04 6.97 7.01 1nd7A1 HIS 737 HE1 0.22 0.00 -0.14 -0.04 7.75 7.79 1nd7A1 ASP 738 H -0.29 0.17 0.16 -0.55 8.40 7.89 1nd7A1 ASP 738 HA -0.10 0.10 0.73 -0.75 4.63 4.61 1nd7A1 ASP 738 HB2 -0.14 0.03 0.15 -0.04 2.71 2.71 1nd7A1 ASP 738 HB3 -0.06 0.20 0.18 -0.04 2.70 2.99 1nd7A1 LEU 739 H 0.02 0.56 0.19 -0.55 8.37 8.59 1nd7A1 LEU 739 HA 0.07 0.11 0.43 -0.75 4.35 4.20 1nd7A1 LEU 739 HB2 0.22 -0.00 -0.05 -0.04 1.64 1.76 1nd7A1 LEU 739 HB3 0.14 -0.01 -0.00 -0.04 1.64 1.72 1nd7A1 LEU 739 HG -0.03 -0.05 -0.36 -0.04 1.64 1.16 1nd7A1 LEU 739 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.63 1nd7A1 LEU 739 HD23 -0.09 0.03 -0.18 -0.04 0.89 0.61 1nd7A1 LYS 740 H 0.03 0.14 -0.12 -0.55 8.42 7.93 1nd7A1 LYS 740 HA 0.04 0.15 0.41 -0.75 4.32 4.16 1nd7A1 LYS 740 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1nd7A1 LYS 740 HB3 0.10 0.17 -0.07 -0.04 1.79 1.96 1nd7A1 LYS 740 HG2 0.21 -0.10 -0.16 -0.04 1.46 1.37 1nd7A1 LYS 740 HG3 -0.01 0.06 -0.26 -0.04 1.46 1.21 1nd7A1 LYS 740 HD2 0.12 0.03 -0.11 -0.04 1.69 1.69 1nd7A1 LYS 740 HD3 -0.45 -0.03 -0.08 -0.04 1.68 1.08 1nd7A1 LYS 740 HE2 -0.20 -0.02 -0.04 -0.04 2.99 2.69 1nd7A1 LYS 740 HE3 -0.18 0.06 -0.07 -0.04 2.99 2.76 1nd7A1 LEU 741 H 0.01 0.19 0.10 -0.55 8.37 8.12 1nd7A1 LEU 741 HA -0.01 -0.00 0.41 -0.75 4.35 4.00 1nd7A1 LEU 741 HB2 -0.00 0.04 0.15 -0.04 1.64 1.78 1nd7A1 LEU 741 HB3 -0.01 0.02 0.13 -0.04 1.64 1.74 1nd7A1 LEU 741 HG -0.01 0.02 -0.19 -0.04 1.64 1.41 1nd7A1 LEU 741 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1nd7A1 LEU 741 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 1nd7A1 GLY 742 H -0.01 0.13 0.24 -0.55 8.43 8.24 1nd7A1 GLY 742 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1nd7A1 GLY 742 HA3 -0.02 0.11 0.39 -0.51 4.01 3.99 1nd7A1 GLY 743 H 0.00 0.53 -0.16 -0.55 8.43 8.25 1nd7A1 GLY 743 HA2 0.04 0.05 0.31 -0.51 4.01 3.91 1nd7A1 GLY 743 HA3 0.09 0.18 0.40 -0.51 4.01 4.18 1nd7A1 SER 744 H 0.01 0.07 -0.27 -0.55 8.46 7.73 1nd7A1 SER 744 HA 0.04 0.05 0.16 -0.75 4.49 3.99 1nd7A1 SER 744 HB2 -0.07 0.05 -0.02 -0.04 3.95 3.87 1nd7A1 SER 744 HB3 -0.02 -0.05 -0.08 -0.04 3.93 3.73 1nd7A1 ASN 745 H 0.04 0.34 -0.63 -0.55 8.53 7.74 1nd7A1 ASN 745 HA -0.01 0.18 0.79 -0.75 4.76 4.97 1nd7A1 ASN 745 HB2 0.01 0.18 0.05 -0.04 2.88 3.07 1nd7A1 ASN 745 HB3 0.02 -0.03 0.08 -0.04 2.79 2.81 1nd7A1 ASN 745 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 1nd7A1 ASN 745 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1nd7A1 ILE 746 H 0.14 0.28 -0.08 -0.55 8.25 8.04 1nd7A1 ILE 746 HA 0.04 0.11 0.80 -0.75 4.18 4.38 1nd7A1 ILE 746 HB -0.12 -0.06 0.22 -0.04 1.89 1.89 1nd7A1 ILE 746 HG12 -0.08 0.02 -0.07 -0.04 1.49 1.31 1nd7A1 ILE 746 HG13 -0.04 0.14 -0.07 -0.04 1.21 1.20 1nd7A1 ILE 746 HG23 -0.37 0.01 -0.10 -0.04 0.93 0.43 1nd7A1 ILE 746 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1nd7A1 LEU 747 H 0.03 0.17 0.17 -0.55 8.37 8.20 1nd7A1 LEU 747 HA -0.60 0.13 0.51 -0.75 4.35 3.64 1nd7A1 LEU 747 HB2 -0.11 0.04 0.09 -0.04 1.64 1.62 1nd7A1 LEU 747 HB3 -0.10 -0.06 0.07 -0.04 1.64 1.51 1nd7A1 LEU 747 HG -0.16 -0.03 -0.00 -0.04 1.64 1.41 1nd7A1 LEU 747 HD13 -0.16 0.01 -0.16 -0.04 0.93 0.58 1nd7A1 LEU 747 HD23 -0.78 0.04 0.05 -0.04 0.89 0.16 1nd7A1 VAL 748 H -0.35 0.77 0.45 -0.55 8.24 8.56 1nd7A1 VAL 748 HA 0.10 -0.04 0.66 -0.75 4.13 4.10 1nd7A1 VAL 748 HB -0.41 0.02 0.20 -0.04 2.12 1.88 1nd7A1 VAL 748 HG13 -0.37 -0.02 -0.07 -0.04 0.97 0.46 1nd7A1 VAL 748 HG23 -1.11 0.02 -0.26 -0.04 0.95 -0.45 1nd7A1 THR 749 H 0.03 -0.01 0.29 -0.55 8.28 8.04 1nd7A1 THR 749 HA -0.05 0.38 1.04 -0.75 4.39 5.01 1nd7A1 THR 749 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 1nd7A1 THR 749 HG23 -0.03 0.09 -0.15 -0.04 1.22 1.08 1nd7A1 GLU 750 H -0.02 0.24 0.16 -0.55 8.60 8.44 1nd7A1 GLU 750 HA -0.02 0.20 0.60 -0.75 4.29 4.31 1nd7A1 GLU 750 HB2 -0.02 0.01 0.19 -0.04 2.09 2.23 1nd7A1 GLU 750 HB3 -0.03 0.08 0.25 -0.04 1.99 2.24 1nd7A1 GLU 750 HG2 -0.03 -0.03 0.14 -0.04 2.34 2.38 1nd7A1 GLU 750 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.30 1nd7A1 GLU 751 H 0.01 -0.16 -0.58 -0.55 8.60 7.33 1nd7A1 GLU 751 HA 0.01 0.23 0.67 -0.75 4.29 4.44 1nd7A1 GLU 751 HB2 -0.00 -0.02 -0.18 -0.04 2.09 1.85 1nd7A1 GLU 751 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 1nd7A1 GLU 751 HG2 -0.00 0.08 0.09 -0.04 2.34 2.47 1nd7A1 GLU 751 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1nd7A1 ASN 752 H 0.05 -0.08 0.14 -0.55 8.53 8.09 1nd7A1 ASN 752 HA 0.11 0.18 0.67 -0.75 4.76 4.97 1nd7A1 ASN 752 HB2 0.46 0.02 -0.02 -0.04 2.88 3.29 1nd7A1 ASN 752 HB3 0.09 0.12 0.13 -0.04 2.79 3.09 1nd7A1 ASN 752 HD21 0.03 5.68 0.78 -0.04 7.03 13.48 1nd7A1 ASN 752 HD22 0.30 0.34 0.26 -0.04 7.74 8.60 1nd7A1 LYS 753 H 0.07 0.40 0.25 -0.55 8.42 8.58 1nd7A1 LYS 753 HA 0.09 -0.04 0.32 -0.75 4.32 3.93 1nd7A1 LYS 753 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 1nd7A1 LYS 753 HB3 -0.00 0.24 0.20 -0.04 1.79 2.19 1nd7A1 LYS 753 HG2 0.01 -0.18 -0.07 -0.04 1.46 1.18 1nd7A1 LYS 753 HG3 0.02 0.01 -0.27 -0.04 1.46 1.18 1nd7A1 LYS 753 HD2 -0.04 0.35 0.08 -0.04 1.69 2.03 1nd7A1 LYS 753 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.61 1nd7A1 LYS 753 HE2 -0.02 -0.20 -0.03 -0.04 2.99 2.70 1nd7A1 LYS 753 HE3 -0.06 0.11 0.05 -0.04 2.99 3.05 1nd7A1 ASP 754 H 0.08 0.07 -0.87 -0.55 8.40 7.13 1nd7A1 ASP 754 HA 0.05 0.11 0.52 -0.75 4.63 4.55 1nd7A1 ASP 754 HB2 0.04 0.03 -0.01 -0.04 2.71 2.74 1nd7A1 ASP 754 HB3 0.06 0.02 -0.05 -0.04 2.70 2.69 1nd7A1 GLU 755 H 0.16 0.73 0.22 -0.55 8.60 9.16 1nd7A1 GLU 755 HA 0.12 0.09 0.56 -0.75 4.29 4.31 1nd7A1 GLU 755 HB2 0.14 0.03 0.14 -0.04 2.09 2.36 1nd7A1 GLU 755 HB3 0.31 0.01 0.15 -0.04 1.99 2.42 1nd7A1 GLU 755 HG2 0.40 -0.02 -0.28 -0.04 2.34 2.40 1nd7A1 GLU 755 HG3 0.17 0.01 0.04 -0.04 2.34 2.51 1nd7A1 TYR 756 H 0.24 0.24 -0.30 -0.55 8.29 7.91 1nd7A1 TYR 756 HA -0.43 0.03 0.27 -0.75 4.56 3.68 1nd7A1 TYR 756 HB2 -0.68 -0.06 -0.07 -0.04 3.06 2.21 1nd7A1 TYR 756 HB3 -0.18 0.16 0.06 -0.04 2.98 2.98 1nd7A1 TYR 756 HD2 -0.67 0.00 -0.09 -0.04 7.15 6.36 1nd7A1 TYR 756 HE2 -0.21 0.09 -0.02 -0.04 6.85 6.67 1nd7A1 ILE 757 H 0.07 0.59 -0.22 -0.55 8.25 8.14 1nd7A1 ILE 757 HA -0.15 0.00 0.33 -0.75 4.18 3.60 1nd7A1 ILE 757 HB 0.03 0.11 0.16 -0.04 1.89 2.15 1nd7A1 ILE 757 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 1nd7A1 ILE 757 HG13 0.08 0.19 0.12 -0.04 1.21 1.56 1nd7A1 ILE 757 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.75 1nd7A1 ILE 757 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.75 1nd7A1 GLY 758 H 0.04 0.42 -0.32 -0.55 8.43 8.03 1nd7A1 GLY 758 HA2 0.06 -0.00 0.38 -0.51 4.01 3.94 1nd7A1 GLY 758 HA3 0.06 0.07 0.35 -0.51 4.01 3.97 1nd7A1 LEU 759 H 0.04 0.74 -0.05 -0.55 8.37 8.56 1nd7A1 LEU 759 HA 0.11 0.00 0.42 -0.75 4.35 4.13 1nd7A1 LEU 759 HB2 0.02 0.06 0.09 -0.04 1.64 1.76 1nd7A1 LEU 759 HB3 0.11 -0.04 0.02 -0.04 1.64 1.69 1nd7A1 LEU 759 HG 0.16 0.16 0.02 -0.04 1.64 1.95 1nd7A1 LEU 759 HD13 0.32 -0.00 -0.14 -0.04 0.93 1.06 1nd7A1 LEU 759 HD23 0.12 0.00 0.00 -0.04 0.89 0.97 1nd7A1 MET 760 H -0.14 0.74 -0.13 -0.55 8.47 8.39 1nd7A1 MET 760 HA 0.15 0.00 0.44 -0.75 4.52 4.36 1nd7A1 MET 760 HB2 -0.25 0.09 0.08 -0.04 2.15 2.03 1nd7A1 MET 760 HB3 0.14 -0.06 -0.03 -0.04 2.03 2.04 1nd7A1 MET 760 HG2 -1.03 0.06 -0.04 -0.04 2.63 1.57 1nd7A1 MET 760 HG3 -1.24 -0.03 -0.08 -0.04 2.56 1.17 1nd7A1 MET 760 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.97 1nd7A1 THR 761 H 0.14 0.57 -0.24 -0.55 8.28 8.20 1nd7A1 THR 761 HA 0.34 0.01 0.39 -0.75 4.39 4.37 1nd7A1 THR 761 HB 0.25 -0.08 -0.12 -0.04 4.32 4.34 1nd7A1 THR 761 HG23 0.17 0.13 -0.02 -0.04 1.22 1.45 1nd7A1 GLU 762 H 0.15 0.52 -0.02 -0.55 8.60 8.71 1nd7A1 GLU 762 HA 0.11 0.00 0.38 -0.75 4.29 4.03 1nd7A1 GLU 762 HB2 0.08 -0.03 0.01 -0.04 2.09 2.10 1nd7A1 GLU 762 HB3 0.06 -0.01 0.11 -0.04 1.99 2.10 1nd7A1 GLU 762 HG2 0.10 -0.01 0.03 -0.04 2.34 2.42 1nd7A1 GLU 762 HG3 0.16 0.12 0.19 -0.04 2.34 2.76 1nd7A1 TRP 763 H 0.34 0.45 -0.40 -0.55 7.97 7.81 1nd7A1 TRP 763 HA 0.01 -0.00 0.36 -0.75 4.62 4.24 1nd7A1 TRP 763 HB2 0.08 0.02 0.05 -0.04 3.23 3.34 1nd7A1 TRP 763 HB3 0.05 0.11 0.10 -0.04 3.23 3.45 1nd7A1 TRP 763 HD1 -0.08 0.00 -0.06 -0.04 7.22 7.04 1nd7A1 TRP 763 HE1 -0.21 -0.07 -0.06 -0.04 10.20 9.83 1nd7A1 TRP 763 HE3 0.01 0.19 -0.12 -0.04 7.59 7.62 1nd7A1 TRP 763 HZ2 -0.02 -0.08 -0.11 -0.04 7.44 7.18 1nd7A1 TRP 763 HZ3 -0.02 -0.00 -0.06 -0.04 7.13 7.01 1nd7A1 TRP 763 HH2 0.01 0.05 -0.08 -0.04 7.19 7.13 1nd7A1 ARG 764 H 0.14 0.46 -0.29 -0.55 8.46 8.21 1nd7A1 ARG 764 HA -0.99 0.00 0.41 -0.75 4.34 3.01 1nd7A1 ARG 764 HB2 -0.34 0.20 0.18 -0.04 1.90 1.90 1nd7A1 ARG 764 HB3 -0.38 0.03 0.03 -0.04 1.80 1.44 1nd7A1 ARG 764 HG2 -1.48 -0.03 0.03 -0.04 1.67 0.15 1nd7A1 ARG 764 HG3 -1.29 -0.09 -0.01 -0.04 1.67 0.24 1nd7A1 ARG 764 HD2 -0.61 -0.00 -0.12 -0.04 3.22 2.44 1nd7A1 ARG 764 HD3 -0.66 0.05 0.16 -0.04 3.22 2.73 1nd7A1 PHE 765 H 0.09 0.33 -0.27 -0.55 8.34 7.94 1nd7A1 PHE 765 HA -0.20 0.10 0.52 -0.75 4.62 4.28 1nd7A1 PHE 765 HB2 -0.10 0.07 0.11 -0.04 3.15 3.19 1nd7A1 PHE 765 HB3 -0.12 -0.03 -0.07 -0.04 3.06 2.81 1nd7A1 PHE 765 HD2 -0.05 0.17 -0.06 -0.04 7.28 7.30 1nd7A1 PHE 765 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.16 1nd7A1 PHE 765 HZ 0.01 0.11 -0.60 -0.04 7.32 6.80 1nd7A1 SER 766 H -0.10 0.45 -0.10 -0.55 8.46 8.16 1nd7A1 SER 766 HA -0.14 0.19 0.66 -0.75 4.49 4.45 1nd7A1 SER 766 HB2 -0.10 -0.16 0.07 -0.04 3.95 3.72 1nd7A1 SER 766 HB3 -0.07 0.01 -0.01 -0.04 3.93 3.82 1nd7A1 ARG 767 H -0.55 0.33 -0.46 -0.55 8.46 7.23 1nd7A1 ARG 767 HA -0.48 -0.09 0.45 -0.75 4.34 3.47 1nd7A1 ARG 767 HB2 -0.96 -0.13 0.02 -0.04 1.90 0.79 1nd7A1 ARG 767 HB3 -1.64 0.42 0.16 -0.04 1.80 0.71 1nd7A1 ARG 767 HG2 -0.63 0.18 0.05 -0.04 1.67 1.23 1nd7A1 ARG 767 HG3 -0.41 -0.05 -0.23 -0.04 1.67 0.94 1nd7A1 ARG 767 HD2 -0.41 -0.08 -0.12 -0.04 3.22 2.57 1nd7A1 ARG 767 HD3 -1.11 0.01 -0.03 -0.04 3.22 2.04 1nd7A1 GLY 768 H -0.18 0.09 0.21 -0.55 8.43 8.00 1nd7A1 GLY 768 HA2 -0.08 -0.01 0.39 -0.51 4.01 3.79 1nd7A1 GLY 768 HA3 -0.13 0.14 0.52 -0.51 4.01 4.03 1nd7A1 VAL 769 H -0.17 0.43 -0.62 -0.55 8.24 7.32 1nd7A1 VAL 769 HA -0.14 0.18 0.92 -0.75 4.13 4.33 1nd7A1 VAL 769 HB -0.21 -0.12 0.07 -0.04 2.12 1.81 1nd7A1 VAL 769 HG13 -0.14 0.09 -0.39 -0.04 0.97 0.49 1nd7A1 VAL 769 HG23 -0.15 0.01 -0.17 -0.04 0.95 0.59 1nd7A1 GLN 770 H -0.10 0.13 0.05 -0.55 8.47 8.01 1nd7A1 GLN 770 HA -0.10 0.12 0.42 -0.75 4.36 4.05 1nd7A1 GLN 770 HB2 -0.04 -0.07 0.14 -0.04 2.15 2.13 1nd7A1 GLN 770 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 1nd7A1 GLN 770 HG2 -0.05 0.02 0.05 -0.04 2.40 2.38 1nd7A1 GLN 770 HG3 -0.08 0.15 0.08 -0.04 2.39 2.50 1nd7A1 GLN 770 HE21 0.09 0.01 -0.03 -0.04 6.97 6.99 1nd7A1 GLN 770 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1nd7A1 GLU 771 H -0.05 0.12 -0.10 -0.55 8.60 8.02 1nd7A1 GLU 771 HA -0.04 0.09 0.37 -0.75 4.29 3.95 1nd7A1 GLU 771 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.04 1nd7A1 GLU 771 HB3 -0.05 0.04 -0.06 -0.04 1.99 1.88 1nd7A1 GLU 771 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 1nd7A1 GLU 771 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1nd7A1 GLN 772 H -0.19 0.10 -0.29 -0.55 8.47 7.54 1nd7A1 GLN 772 HA -0.41 0.01 0.33 -0.75 4.36 3.54 1nd7A1 GLN 772 HB2 -0.51 0.11 0.06 -0.04 2.15 1.77 1nd7A1 GLN 772 HB3 -1.74 0.04 -0.03 -0.04 2.02 0.24 1nd7A1 GLN 772 HG2 -0.21 0.10 -0.02 -0.04 2.40 2.23 1nd7A1 GLN 772 HG3 -0.23 -0.09 -0.06 -0.04 2.39 1.97 1nd7A1 GLN 772 HE21 0.01 0.32 0.20 -0.04 6.97 7.46 1nd7A1 GLN 772 HE22 0.11 0.03 0.04 -0.04 7.69 7.82 1nd7A1 THR 773 H -0.23 0.62 -0.15 -0.55 8.28 7.97 1nd7A1 THR 773 HA -0.13 0.01 0.37 -0.75 4.39 3.89 1nd7A1 THR 773 HB -0.13 0.06 0.14 -0.04 4.32 4.35 1nd7A1 THR 773 HG23 -0.25 -0.02 -0.07 -0.04 1.22 0.84 1nd7A1 LYS 774 H -0.07 0.61 -0.08 -0.55 8.42 8.33 1nd7A1 LYS 774 HA -0.00 0.02 0.40 -0.75 4.32 3.99 1nd7A1 LYS 774 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 1nd7A1 LYS 774 HB3 -0.01 0.08 0.13 -0.04 1.79 1.95 1nd7A1 LYS 774 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.27 1nd7A1 LYS 774 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1nd7A1 LYS 774 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1nd7A1 LYS 774 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1nd7A1 LYS 774 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1nd7A1 LYS 774 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1nd7A1 ALA 775 H -0.00 0.61 -0.14 -0.55 8.40 8.32 1nd7A1 ALA 775 HA 0.07 -0.01 0.41 -0.75 4.34 4.05 1nd7A1 ALA 775 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1nd7A1 PHE 776 H 0.21 0.55 -0.21 -0.55 8.34 8.33 1nd7A1 PHE 776 HA 0.23 0.18 0.33 -0.75 4.62 4.60 1nd7A1 PHE 776 HB2 0.23 -0.04 0.07 -0.04 3.15 3.37 1nd7A1 PHE 776 HB3 0.05 0.13 0.19 -0.04 3.06 3.39 1nd7A1 PHE 776 HD2 0.22 0.04 -0.12 -0.04 7.28 7.37 1nd7A1 PHE 776 HE2 0.23 0.02 -0.15 -0.04 7.38 7.44 1nd7A1 PHE 776 HZ 0.39 0.02 -0.07 -0.04 7.32 7.61 1nd7A1 LEU 777 H 0.19 0.59 -0.04 -0.55 8.37 8.56 1nd7A1 LEU 777 HA -0.02 0.04 0.44 -0.75 4.35 4.04 1nd7A1 LEU 777 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 1nd7A1 LEU 777 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1nd7A1 LEU 777 HG 0.12 0.11 0.04 -0.04 1.64 1.87 1nd7A1 LEU 777 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1nd7A1 LEU 777 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1nd7A1 ASP 778 H 0.04 0.63 -0.11 -0.55 8.40 8.42 1nd7A1 ASP 778 HA 0.02 0.01 0.45 -0.75 4.63 4.36 1nd7A1 ASP 778 HB2 0.04 0.08 0.15 -0.04 2.71 2.94 1nd7A1 ASP 778 HB3 0.02 -0.04 0.00 -0.04 2.70 2.64 1nd7A1 GLY 779 H 0.03 0.48 -0.16 -0.55 8.43 8.23 1nd7A1 GLY 779 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1nd7A1 GLY 779 HA3 0.02 0.14 0.39 -0.51 4.01 4.05 1nd7A1 PHE 780 H -0.05 0.53 -0.12 -0.55 8.34 8.14 1nd7A1 PHE 780 HA -0.13 0.16 0.22 -0.75 4.62 4.12 1nd7A1 PHE 780 HB2 -0.57 -0.02 0.17 -0.04 3.15 2.68 1nd7A1 PHE 780 HB3 -0.21 0.03 0.15 -0.04 3.06 3.00 1nd7A1 PHE 780 HD2 -0.07 0.05 -0.16 -0.04 7.28 7.06 1nd7A1 PHE 780 HE2 0.11 0.02 -0.23 -0.04 7.38 7.23 1nd7A1 PHE 780 HZ 0.10 0.01 -0.09 -0.04 7.32 7.29 1nd7A1 ASN 781 H 0.10 0.55 -0.25 -0.55 8.53 8.38 1nd7A1 ASN 781 HA 0.07 0.19 0.28 -0.75 4.76 4.55 1nd7A1 ASN 781 HB2 0.05 0.08 0.17 -0.04 2.88 3.14 1nd7A1 ASN 781 HB3 0.01 0.10 0.13 -0.04 2.79 2.99 1nd7A1 ASN 781 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.87 1nd7A1 ASN 781 HD22 -0.01 0.06 -0.10 -0.04 7.74 7.65 1nd7A1 GLU 782 H -0.04 0.40 -0.32 -0.55 8.60 8.10 1nd7A1 GLU 782 HA -0.06 -0.02 0.42 -0.75 4.29 3.88 1nd7A1 GLU 782 HB2 -0.05 0.09 0.01 -0.04 2.09 2.10 1nd7A1 GLU 782 HB3 -0.03 -0.12 0.06 -0.04 1.99 1.85 1nd7A1 GLU 782 HG2 -0.01 -0.11 0.02 -0.04 2.34 2.20 1nd7A1 GLU 782 HG3 -0.01 0.50 0.16 -0.04 2.34 2.94 1nd7A1 VAL 783 H -0.16 0.32 -0.34 -0.55 8.24 7.51 1nd7A1 VAL 783 HA -0.18 0.09 0.58 -0.75 4.13 3.87 1nd7A1 VAL 783 HB -0.30 0.03 0.12 -0.04 2.12 1.93 1nd7A1 VAL 783 HG13 -0.21 0.00 -0.23 -0.04 0.97 0.50 1nd7A1 VAL 783 HG23 -0.10 0.04 0.03 -0.04 0.95 0.88 1nd7A1 VAL 784 H -0.36 0.69 0.07 -0.55 8.24 8.10 1nd7A1 VAL 784 HA -0.55 0.21 0.81 -0.75 4.13 3.85 1nd7A1 VAL 784 HB -0.45 -0.07 0.08 -0.04 2.12 1.64 1nd7A1 VAL 784 HG13 0.36 -0.01 -0.23 -0.04 0.97 1.06 1nd7A1 VAL 784 HG23 0.12 -0.00 -0.14 -0.04 0.95 0.89 1nd7A1 PRO 785 HA -0.21 0.11 0.54 -0.51 4.44 4.38 1nd7A1 PRO 785 HB2 -0.88 -0.13 0.10 -0.04 2.28 1.33 1nd7A1 PRO 785 HB3 -0.25 -0.03 0.10 -0.04 2.02 1.80 1nd7A1 PRO 785 HG2 -0.60 0.00 0.04 -0.04 2.03 1.44 1nd7A1 PRO 785 HG3 -0.39 0.15 0.02 -0.04 2.03 1.77 1nd7A1 PRO 785 HD2 -3.11 0.05 0.13 -0.04 3.68 0.71 1nd7A1 PRO 785 HD3 -0.94 0.35 -0.13 -0.04 3.65 2.89 1nd7A1 LEU 786 H 0.01 0.16 0.24 -0.55 8.37 8.23 1nd7A1 LEU 786 HA 0.16 0.13 0.34 -0.75 4.35 4.23 1nd7A1 LEU 786 HB2 0.04 -0.08 0.11 -0.04 1.64 1.67 1nd7A1 LEU 786 HB3 0.05 0.14 0.10 -0.04 1.64 1.88 1nd7A1 LEU 786 HG 0.08 -0.02 0.15 -0.04 1.64 1.81 1nd7A1 LEU 786 HD13 -0.00 0.02 0.06 -0.04 0.93 0.98 1nd7A1 LEU 786 HD23 -0.00 0.04 0.02 -0.04 0.89 0.90 1nd7A1 GLN 787 H 0.04 0.04 -0.47 -0.55 8.47 7.55 1nd7A1 GLN 787 HA 0.15 0.08 0.38 -0.75 4.36 4.21 1nd7A1 GLN 787 HB2 0.20 0.04 -0.02 -0.04 2.15 2.33 1nd7A1 GLN 787 HB3 0.18 0.00 0.03 -0.04 2.02 2.19 1nd7A1 GLN 787 HG2 0.06 -0.05 0.01 -0.04 2.40 2.39 1nd7A1 GLN 787 HG3 0.09 0.01 0.00 -0.04 2.39 2.46 1nd7A1 GLN 787 HE21 0.06 0.03 -0.04 -0.04 6.97 6.98 1nd7A1 GLN 787 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 1nd7A1 TRP 788 H 0.29 0.65 -0.30 -0.55 7.97 8.07 1nd7A1 TRP 788 HA 0.13 0.01 0.39 -0.75 4.62 4.40 1nd7A1 TRP 788 HB2 0.34 0.17 -0.04 -0.04 3.23 3.67 1nd7A1 TRP 788 HB3 0.39 -0.03 0.03 -0.04 3.23 3.59 1nd7A1 TRP 788 HD1 0.08 -0.14 -0.17 -0.04 7.22 6.95 1nd7A1 TRP 788 HE1 0.05 -0.05 -0.01 -0.04 10.20 10.14 1nd7A1 TRP 788 HE3 0.08 -0.01 -0.05 -0.04 7.59 7.57 1nd7A1 TRP 788 HZ2 0.04 -0.05 0.02 -0.04 7.44 7.41 1nd7A1 TRP 788 HZ3 0.25 0.06 -0.00 -0.04 7.13 7.39 1nd7A1 TRP 788 HH2 0.16 0.08 0.04 -0.04 7.19 7.42 1nd7A1 LEU 789 H 0.33 0.45 -0.54 -0.55 8.37 8.07 1nd7A1 LEU 789 HA 0.52 0.12 0.76 -0.75 4.35 4.99 1nd7A1 LEU 789 HB2 0.20 0.21 -0.01 -0.04 1.64 2.00 1nd7A1 LEU 789 HB3 0.23 -0.11 0.04 -0.04 1.64 1.77 1nd7A1 LEU 789 HG 0.32 0.05 -0.14 -0.04 1.64 1.84 1nd7A1 LEU 789 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.88 1nd7A1 LEU 789 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 1nd7A1 GLN 790 H 0.19 0.40 -0.21 -0.55 8.47 8.31 1nd7A1 GLN 790 HA 0.17 0.11 0.31 -0.75 4.36 4.20 1nd7A1 GLN 790 HB2 0.16 -0.04 0.10 -0.04 2.15 2.33 1nd7A1 GLN 790 HB3 0.13 0.02 0.17 -0.04 2.02 2.30 1nd7A1 GLN 790 HG2 -0.09 0.10 0.02 -0.04 2.40 2.40 1nd7A1 GLN 790 HG3 0.10 -0.06 -0.22 -0.04 2.39 2.16 1nd7A1 GLN 790 HE21 0.06 -0.09 -0.01 -0.04 6.97 6.89 1nd7A1 GLN 790 HE22 -0.05 0.09 0.00 -0.04 7.69 7.69 1nd7A1 TYR 791 H 0.12 0.13 -0.46 -0.55 8.29 7.52 1nd7A1 TYR 791 HA 0.03 0.13 0.66 -0.75 4.56 4.62 1nd7A1 TYR 791 HB2 -0.15 0.06 -0.01 -0.04 3.06 2.92 1nd7A1 TYR 791 HB3 -0.05 -0.09 0.08 -0.04 2.98 2.88 1nd7A1 TYR 791 HD2 0.15 0.03 -0.23 -0.04 7.15 7.07 1nd7A1 TYR 791 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1nd7A1 PHE 792 H 0.26 0.65 -0.14 -0.55 8.34 8.56 1nd7A1 PHE 792 HA 0.16 0.03 0.78 -0.75 4.62 4.84 1nd7A1 PHE 792 HB2 0.06 0.18 0.04 -0.04 3.15 3.39 1nd7A1 PHE 792 HB3 0.03 -0.08 -0.02 -0.04 3.06 2.95 1nd7A1 PHE 792 HD2 0.16 -0.01 0.01 -0.04 7.28 7.40 1nd7A1 PHE 792 HE2 0.14 0.03 -0.10 -0.04 7.38 7.40 1nd7A1 PHE 792 HZ 0.08 0.08 -0.20 -0.04 7.32 7.25 1nd7A1 ASP 793 H 0.12 0.02 0.18 -0.55 8.40 8.18 1nd7A1 ASP 793 HA 0.08 0.28 0.78 -0.75 4.63 5.02 1nd7A1 ASP 793 HB2 -0.00 0.03 0.16 -0.04 2.71 2.86 1nd7A1 ASP 793 HB3 0.03 0.09 0.07 -0.04 2.70 2.86 1nd7A1 GLU 794 H 0.03 0.22 0.09 -0.55 8.60 8.40 1nd7A1 GLU 794 HA 0.02 0.13 0.23 -0.75 4.29 3.92 1nd7A1 GLU 794 HB2 0.08 0.01 -0.06 -0.04 2.09 2.08 1nd7A1 GLU 794 HB3 0.16 0.06 0.01 -0.04 1.99 2.18 1nd7A1 GLU 794 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 1nd7A1 GLU 794 HG3 0.05 0.07 -0.00 -0.04 2.34 2.42 1nd7A1 LYS 795 H -0.07 0.14 -0.23 -0.55 8.42 7.71 1nd7A1 LYS 795 HA -0.07 0.11 0.48 -0.75 4.32 4.09 1nd7A1 LYS 795 HB2 -0.17 0.02 0.03 -0.04 1.87 1.71 1nd7A1 LYS 795 HB3 -0.10 0.04 -0.00 -0.04 1.79 1.68 1nd7A1 LYS 795 HG2 0.02 0.01 -0.06 -0.04 1.46 1.38 1nd7A1 LYS 795 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.30 1nd7A1 LYS 795 HD2 -0.03 0.06 0.01 -0.04 1.69 1.70 1nd7A1 LYS 795 HD3 0.04 0.05 -0.01 -0.04 1.68 1.71 1nd7A1 LYS 795 HE2 0.11 -0.03 -0.13 -0.04 2.99 2.90 1nd7A1 LYS 795 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.95 1nd7A1 GLU 796 H -0.20 0.14 -0.21 -0.55 8.60 7.78 1nd7A1 GLU 796 HA -0.60 0.08 0.45 -0.75 4.29 3.47 1nd7A1 GLU 796 HB2 0.03 0.09 0.15 -0.04 2.09 2.33 1nd7A1 GLU 796 HB3 -0.17 0.03 0.03 -0.04 1.99 1.84 1nd7A1 GLU 796 HG2 -0.80 0.07 0.02 -0.04 2.34 1.58 1nd7A1 GLU 796 HG3 -0.41 -0.06 0.06 -0.04 2.34 1.89 1nd7A1 LEU 797 H -0.17 0.47 -0.16 -0.55 8.37 7.96 1nd7A1 LEU 797 HA -0.39 0.07 0.30 -0.75 4.35 3.57 1nd7A1 LEU 797 HB2 -0.14 0.06 -0.04 -0.04 1.64 1.48 1nd7A1 LEU 797 HB3 -0.50 0.03 -0.08 -0.04 1.64 1.05 1nd7A1 LEU 797 HG -0.14 0.04 -0.08 -0.04 1.64 1.42 1nd7A1 LEU 797 HD13 0.07 0.00 -0.10 -0.04 0.93 0.86 1nd7A1 LEU 797 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.59 1nd7A1 GLU 798 H -0.41 0.41 -0.29 -0.55 8.60 7.76 1nd7A1 GLU 798 HA -0.67 0.04 0.36 -0.75 4.29 3.27 1nd7A1 GLU 798 HB2 -0.16 0.04 0.07 -0.04 2.09 1.99 1nd7A1 GLU 798 HB3 -0.14 0.08 0.10 -0.04 1.99 1.99 1nd7A1 GLU 798 HG2 -0.06 -0.01 -0.31 -0.04 2.34 1.92 1nd7A1 GLU 798 HG3 0.07 0.04 -0.00 -0.04 2.34 2.40 1nd7A1 VAL 799 H -0.18 0.37 -0.29 -0.55 8.24 7.59 1nd7A1 VAL 799 HA -0.10 0.04 0.34 -0.75 4.13 3.65 1nd7A1 VAL 799 HB -0.07 0.11 0.10 -0.04 2.12 2.22 1nd7A1 VAL 799 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.79 1nd7A1 VAL 799 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1nd7A1 MET 800 H -0.10 0.46 -0.27 -0.55 8.47 8.01 1nd7A1 MET 800 HA 0.08 -0.02 0.39 -0.75 4.52 4.21 1nd7A1 MET 800 HB2 -0.24 0.14 0.08 -0.04 2.15 2.09 1nd7A1 MET 800 HB3 -0.18 0.02 -0.01 -0.04 2.03 1.82 1nd7A1 MET 800 HG2 -0.12 -0.07 -0.03 -0.04 2.63 2.37 1nd7A1 MET 800 HG3 0.00 0.20 0.00 -0.04 2.56 2.72 1nd7A1 MET 800 HE3 -0.93 0.02 -0.06 -0.04 2.10 1.09 1nd7A1 LEU 801 H -0.09 0.33 -0.30 -0.55 8.37 7.76 1nd7A1 LEU 801 HA 0.10 0.19 0.64 -0.75 4.35 4.53 1nd7A1 LEU 801 HB2 -0.03 0.07 0.15 -0.04 1.64 1.79 1nd7A1 LEU 801 HB3 0.04 -0.08 0.00 -0.04 1.64 1.56 1nd7A1 LEU 801 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 1nd7A1 LEU 801 HD13 0.29 -0.03 -0.06 -0.04 0.93 1.08 1nd7A1 LEU 801 HD23 0.10 0.03 -0.01 -0.04 0.89 0.97 1nd7A1 CYS 802 H -0.08 0.39 0.05 -0.55 8.50 8.31 1nd7A1 CYS 802 HA -0.04 0.19 0.89 -0.75 4.58 4.86 1nd7A1 CYS 802 HB2 -0.09 -0.05 0.10 -0.04 2.97 2.89 1nd7A1 CYS 802 HB3 -0.06 -0.04 0.10 -0.04 2.97 2.93 1nd7A1 GLY 803 H -0.32 0.44 -0.09 -0.55 8.43 7.91 1nd7A1 GLY 803 HA2 -0.95 0.01 0.33 -0.51 4.01 2.89 1nd7A1 GLY 803 HA3 -1.46 0.13 0.58 -0.51 4.01 2.75 1nd7A1 MET 804 H -0.25 0.09 0.11 -0.55 8.47 7.87 1nd7A1 MET 804 HA -0.08 0.06 0.51 -0.75 4.52 4.25 1nd7A1 MET 804 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 1nd7A1 MET 804 HB3 -0.03 -0.02 0.02 -0.04 2.03 1.96 1nd7A1 MET 804 HG2 0.02 -0.06 -0.12 -0.04 2.63 2.43 1nd7A1 MET 804 HG3 0.01 0.05 0.02 -0.04 2.56 2.59 1nd7A1 MET 804 HE3 0.14 0.01 -0.03 -0.04 2.10 2.18 1nd7A1 GLN 805 H -0.06 0.20 0.18 -0.55 8.47 8.25 1nd7A1 GLN 805 HA -0.05 0.15 0.83 -0.75 4.36 4.54 1nd7A1 GLN 805 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.07 1nd7A1 GLN 805 HB3 -0.09 0.12 -0.16 -0.04 2.02 1.85 1nd7A1 GLN 805 HG2 -0.08 0.00 0.01 -0.04 2.40 2.30 1nd7A1 GLN 805 HG3 -0.06 -0.04 -0.23 -0.04 2.39 2.01 1nd7A1 GLN 805 HE21 -0.13 -0.13 0.04 -0.04 6.97 6.71 1nd7A1 GLN 805 HE22 -0.10 -0.02 -0.08 -0.04 7.69 7.45 1nd7A1 GLU 806 H -0.01 0.14 0.12 -0.55 8.60 8.30 1nd7A1 GLU 806 HA 0.02 0.06 0.62 -0.75 4.29 4.24 1nd7A1 GLU 806 HB2 0.01 -0.00 0.11 -0.04 2.09 2.17 1nd7A1 GLU 806 HB3 0.03 0.02 -0.07 -0.04 1.99 1.93 1nd7A1 GLU 806 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1nd7A1 GLU 806 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1nd7A1 VAL 807 H 0.06 0.14 0.18 -0.55 8.24 8.07 1nd7A1 VAL 807 HA 0.07 0.18 0.79 -0.75 4.13 4.42 1nd7A1 VAL 807 HB 0.19 -0.03 0.06 -0.04 2.12 2.30 1nd7A1 VAL 807 HG13 0.14 0.00 -0.23 -0.04 0.97 0.84 1nd7A1 VAL 807 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 1nd7A1 ASP 808 H 0.16 0.22 0.12 -0.55 8.40 8.36 1nd7A1 ASP 808 HA 0.09 0.11 0.61 -0.75 4.63 4.68 1nd7A1 ASP 808 HB2 0.09 0.13 0.11 -0.04 2.71 3.01 1nd7A1 ASP 808 HB3 0.17 -0.03 0.23 -0.04 2.70 3.03 1nd7A1 LEU 809 H 0.10 0.29 0.20 -0.55 8.37 8.41 1nd7A1 LEU 809 HA 0.27 0.12 0.38 -0.75 4.35 4.37 1nd7A1 LEU 809 HB2 0.02 -0.02 0.08 -0.04 1.64 1.67 1nd7A1 LEU 809 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 1nd7A1 LEU 809 HG 0.09 0.04 0.11 -0.04 1.64 1.85 1nd7A1 LEU 809 HD13 0.04 0.03 -0.03 -0.04 0.93 0.93 1nd7A1 LEU 809 HD23 0.27 -0.01 -0.15 -0.04 0.89 0.95 1nd7A1 ALA 810 H 0.00 0.10 -0.07 -0.55 8.40 7.89 1nd7A1 ALA 810 HA -0.15 0.13 0.48 -0.75 4.34 4.04 1nd7A1 ALA 810 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1nd7A1 ASP 811 H 0.04 0.04 -0.29 -0.55 8.40 7.64 1nd7A1 ASP 811 HA 0.04 0.11 0.38 -0.75 4.63 4.41 1nd7A1 ASP 811 HB2 0.11 -0.02 0.09 -0.04 2.71 2.84 1nd7A1 ASP 811 HB3 0.22 0.12 0.11 -0.04 2.70 3.10 1nd7A1 TRP 812 H -0.00 0.35 -0.22 -0.55 7.97 7.56 1nd7A1 TRP 812 HA -1.52 0.04 0.34 -0.75 4.62 2.73 1nd7A1 TRP 812 HB2 -0.72 0.06 0.07 -0.04 3.23 2.60 1nd7A1 TRP 812 HB3 -0.29 0.07 0.12 -0.04 3.23 3.09 1nd7A1 TRP 812 HD1 -0.51 0.02 -0.08 -0.04 7.22 6.60 1nd7A1 TRP 812 HE1 -2.21 0.03 -0.09 -0.04 10.20 7.88 1nd7A1 TRP 812 HE3 0.02 -0.05 -0.15 -0.04 7.59 7.37 1nd7A1 TRP 812 HZ2 -0.19 0.03 -0.12 -0.04 7.44 7.11 1nd7A1 TRP 812 HZ3 0.03 -0.03 -0.06 -0.04 7.13 7.03 1nd7A1 TRP 812 HH2 0.06 0.02 -0.05 -0.04 7.19 7.18 1nd7A1 GLN 813 H -0.34 0.56 -0.10 -0.55 8.47 8.05 1nd7A1 GLN 813 HA -0.94 0.05 0.36 -0.75 4.36 3.07 1nd7A1 GLN 813 HB2 -1.52 0.02 0.11 -0.04 2.15 0.73 1nd7A1 GLN 813 HB3 -0.59 -0.01 0.14 -0.04 2.02 1.53 1nd7A1 GLN 813 HG2 -0.58 0.00 -0.15 -0.04 2.40 1.63 1nd7A1 GLN 813 HG3 -1.54 -0.01 0.02 -0.04 2.39 0.82 1nd7A1 GLN 813 HE21 -0.36 -0.02 -0.03 -0.04 6.97 6.53 1nd7A1 GLN 813 HE22 -0.54 -0.00 -0.03 -0.04 7.69 7.08 1nd7A1 ARG 814 H -0.16 0.49 -0.13 -0.55 8.46 8.12 1nd7A1 ARG 814 HA -0.06 0.03 0.43 -0.75 4.34 3.99 1nd7A1 ARG 814 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.92 1nd7A1 ARG 814 HB3 -0.07 -0.04 0.13 -0.04 1.80 1.77 1nd7A1 ARG 814 HG2 -0.01 0.13 0.11 -0.04 1.67 1.85 1nd7A1 ARG 814 HG3 0.02 0.02 -0.23 -0.04 1.67 1.44 1nd7A1 ARG 814 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1nd7A1 ARG 814 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1nd7A1 ASN 815 H 0.02 0.29 -0.66 -0.55 8.53 7.63 1nd7A1 ASN 815 HA 0.08 0.18 0.90 -0.75 4.76 5.17 1nd7A1 ASN 815 HB2 0.19 0.09 0.03 -0.04 2.88 3.15 1nd7A1 ASN 815 HB3 0.19 0.01 -0.03 -0.04 2.79 2.92 1nd7A1 ASN 815 HD21 0.08 -0.07 -0.03 -0.04 7.03 6.97 1nd7A1 ASN 815 HD22 0.12 0.34 0.06 -0.04 7.74 8.23 1nd7A1 THR 816 H 0.09 0.32 -0.19 -0.55 8.28 7.95 1nd7A1 THR 816 HA 0.25 0.27 0.96 -0.75 4.39 5.12 1nd7A1 THR 816 HB 0.28 0.00 0.11 -0.04 4.32 4.67 1nd7A1 THR 816 HG23 -0.12 -0.02 -0.19 -0.04 1.22 0.84 1nd7A1 VAL 817 H -0.02 0.81 0.31 -0.55 8.24 8.80 1nd7A1 VAL 817 HA -0.09 0.14 0.93 -0.75 4.13 4.35 1nd7A1 VAL 817 HB 0.01 -0.06 0.05 -0.04 2.12 2.09 1nd7A1 VAL 817 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 1nd7A1 VAL 817 HG23 0.02 0.02 -0.20 -0.04 0.95 0.74 1nd7A1 TYR 818 H 0.11 0.17 0.18 -0.55 8.29 8.20 1nd7A1 TYR 818 HA 0.07 0.27 1.05 -0.75 4.56 5.19 1nd7A1 TYR 818 HB2 0.08 -0.01 -0.04 -0.04 3.06 3.05 1nd7A1 TYR 818 HB3 0.13 -0.07 -0.15 -0.04 2.98 2.86 1nd7A1 TYR 818 HD2 0.06 0.03 -0.10 -0.04 7.15 7.10 1nd7A1 TYR 818 HE2 0.07 0.02 -0.12 -0.04 6.85 6.78 1nd7A1 ARG 819 H 0.19 0.59 0.26 -0.55 8.46 8.94 1nd7A1 ARG 819 HA -0.10 0.12 0.89 -0.75 4.34 4.50 1nd7A1 ARG 819 HB2 -0.04 -0.03 0.11 -0.04 1.90 1.89 1nd7A1 ARG 819 HB3 -0.27 0.01 0.02 -0.04 1.80 1.51 1nd7A1 ARG 819 HG2 -0.10 0.02 -0.05 -0.04 1.67 1.51 1nd7A1 ARG 819 HG3 -0.02 -0.00 -0.59 -0.04 1.67 1.02 1nd7A1 ARG 819 HD2 -0.03 -0.02 -0.19 -0.04 3.22 2.94 1nd7A1 ARG 819 HD3 -0.07 -0.02 -0.10 -0.04 3.22 2.99 1nd7A1 HIS 820 H -0.12 0.20 0.15 -0.55 8.41 8.09 1nd7A1 HIS 820 HA -0.07 0.02 0.34 -0.75 4.63 4.16 1nd7A1 HIS 820 HB2 -0.22 0.21 0.23 -0.04 3.26 3.45 1nd7A1 HIS 820 HB3 -0.22 -0.02 0.27 -0.04 3.20 3.19 1nd7A1 HIS 820 HD2 -0.05 -0.01 0.06 -0.04 6.97 6.92 1nd7A1 HIS 820 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.64 1nd7A1 TYR 821 H 0.12 0.29 -0.12 -0.55 8.29 8.03 1nd7A1 TYR 821 HA -0.05 0.06 0.57 -0.75 4.56 4.38 1nd7A1 TYR 821 HB2 0.07 0.04 -0.21 -0.04 3.06 2.92 1nd7A1 TYR 821 HB3 -0.12 0.02 -0.10 -0.04 2.98 2.73 1nd7A1 TYR 821 HD2 -0.03 -0.03 -0.13 -0.04 7.15 6.92 1nd7A1 TYR 821 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.62 1nd7A1 THR 822 H -0.05 0.18 0.21 -0.55 8.28 8.08 1nd7A1 THR 822 HA -0.13 0.26 0.72 -0.75 4.39 4.48 1nd7A1 THR 822 HB -0.04 -0.02 -0.06 -0.04 4.32 4.16 1nd7A1 THR 822 HG23 -0.06 -0.37 0.04 -0.04 1.22 0.79 1nd7A1 ARG 823 H -0.16 0.25 0.14 -0.55 8.46 8.14 1nd7A1 ARG 823 HA -0.25 0.14 0.43 -0.75 4.34 3.90 1nd7A1 ARG 823 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1nd7A1 ARG 823 HB3 0.01 0.11 0.10 -0.04 1.80 1.97 1nd7A1 ARG 823 HG2 -0.04 -0.13 0.13 -0.04 1.67 1.59 1nd7A1 ARG 823 HG3 -0.04 0.02 -0.14 -0.04 1.67 1.47 1nd7A1 ARG 823 HD2 0.03 0.08 0.03 -0.04 3.22 3.31 1nd7A1 ARG 823 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1nd7A1 ASN 824 H -0.10 -0.04 -0.39 -0.55 8.53 7.45 1nd7A1 ASN 824 HA -0.08 0.25 0.67 -0.75 4.76 4.85 1nd7A1 ASN 824 HB2 -0.05 -0.03 -0.01 -0.04 2.88 2.74 1nd7A1 ASN 824 HB3 -0.05 0.03 0.08 -0.04 2.79 2.80 1nd7A1 ASN 824 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.98 1nd7A1 ASN 824 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 1nd7A1 SER 825 H -0.15 0.36 -0.35 -0.55 8.46 7.77 1nd7A1 SER 825 HA -0.10 0.12 0.52 -0.75 4.49 4.27 1nd7A1 SER 825 HB2 -0.22 0.07 0.17 -0.04 3.95 3.93 1nd7A1 SER 825 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 1nd7A1 LYS 826 H -0.26 0.22 0.18 -0.55 8.42 8.01 1nd7A1 LYS 826 HA -0.52 0.13 0.35 -0.75 4.32 3.52 1nd7A1 LYS 826 HB2 -1.21 0.00 0.06 -0.04 1.87 0.67 1nd7A1 LYS 826 HB3 -0.42 0.07 0.13 -0.04 1.79 1.53 1nd7A1 LYS 826 HG2 -0.37 -0.07 0.09 -0.04 1.46 1.07 1nd7A1 LYS 826 HG3 -1.11 0.04 -0.19 -0.04 1.46 0.15 1nd7A1 LYS 826 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.38 1nd7A1 LYS 826 HD3 -0.16 0.00 0.03 -0.04 1.68 1.52 1nd7A1 LYS 826 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1nd7A1 LYS 826 HE3 0.16 0.09 -0.04 -0.04 2.99 3.16 1nd7A1 GLN 827 H -0.35 0.09 -0.24 -0.55 8.47 7.43 1nd7A1 GLN 827 HA -0.03 0.08 0.35 -0.75 4.36 4.00 1nd7A1 GLN 827 HB2 -0.64 0.05 -0.14 -0.04 2.15 1.38 1nd7A1 GLN 827 HB3 -0.05 0.10 0.00 -0.04 2.02 2.03 1nd7A1 GLN 827 HG2 -0.10 -0.21 0.06 -0.04 2.40 2.11 1nd7A1 GLN 827 HG3 0.42 0.11 0.00 -0.04 2.39 2.88 1nd7A1 GLN 827 HE21 0.10 0.33 -0.11 -0.04 6.97 7.25 1nd7A1 GLN 827 HE22 -0.01 -0.10 -0.00 -0.04 7.69 7.54 1nd7A1 ILE 828 H -0.34 0.17 -0.36 -0.55 8.25 7.17 1nd7A1 ILE 828 HA -0.17 0.11 0.52 -0.75 4.18 3.88 1nd7A1 ILE 828 HB -0.22 0.17 0.08 -0.04 1.89 1.88 1nd7A1 ILE 828 HG12 -0.62 -0.18 0.01 -0.04 1.49 0.66 1nd7A1 ILE 828 HG13 -0.61 0.05 -0.09 -0.04 1.21 0.52 1nd7A1 ILE 828 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1nd7A1 ILE 828 HD13 -0.50 0.02 -0.18 -0.04 0.88 0.17 1nd7A1 ILE 829 H -0.17 0.42 -0.15 -0.55 8.25 7.80 1nd7A1 ILE 829 HA 0.16 0.08 0.41 -0.75 4.18 4.08 1nd7A1 ILE 829 HB -0.28 0.04 0.12 -0.04 1.89 1.73 1nd7A1 ILE 829 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1nd7A1 ILE 829 HG13 -0.10 0.17 -0.05 -0.04 1.21 1.19 1nd7A1 ILE 829 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 1nd7A1 ILE 829 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.61 1nd7A1 TRP 830 H -0.02 0.49 -0.28 -0.55 7.97 7.61 1nd7A1 TRP 830 HA 0.25 0.02 0.43 -0.75 4.62 4.56 1nd7A1 TRP 830 HB2 0.12 0.12 0.07 -0.04 3.23 3.50 1nd7A1 TRP 830 HB3 0.28 -0.08 -0.01 -0.04 3.23 3.38 1nd7A1 TRP 830 HD1 0.13 0.01 -0.10 -0.04 7.22 7.22 1nd7A1 TRP 830 HE1 0.07 0.01 -0.01 -0.04 10.20 10.23 1nd7A1 TRP 830 HE3 0.09 0.05 -0.24 -0.04 7.59 7.45 1nd7A1 TRP 830 HZ2 0.07 0.04 -0.02 -0.04 7.44 7.48 1nd7A1 TRP 830 HZ3 0.09 0.21 -0.55 -0.04 7.13 6.84 1nd7A1 TRP 830 HH2 0.06 0.26 -0.24 -0.04 7.19 7.24 1nd7A1 PHE 831 H 0.28 0.41 -0.28 -0.55 8.34 8.20 1nd7A1 PHE 831 HA 0.05 0.01 0.37 -0.75 4.62 4.29 1nd7A1 PHE 831 HB2 -0.17 0.08 0.12 -0.04 3.15 3.14 1nd7A1 PHE 831 HB3 -0.41 0.10 0.17 -0.04 3.06 2.88 1nd7A1 PHE 831 HD2 -1.19 0.01 -0.11 -0.04 7.28 5.94 1nd7A1 PHE 831 HE2 -1.17 0.02 -0.12 -0.04 7.38 6.07 1nd7A1 PHE 831 HZ -0.23 0.03 -0.12 -0.04 7.32 6.96 1nd7A1 TRP 832 H 0.18 0.56 -0.20 -0.55 7.97 7.96 1nd7A1 TRP 832 HA -0.28 0.03 0.46 -0.75 4.62 4.07 1nd7A1 TRP 832 HB2 0.03 0.12 0.12 -0.04 3.23 3.46 1nd7A1 TRP 832 HB3 -0.05 -0.05 0.01 -0.04 3.23 3.09 1nd7A1 TRP 832 HD1 0.08 0.07 -0.05 -0.04 7.22 7.28 1nd7A1 TRP 832 HE1 0.32 0.00 -0.05 -0.04 10.20 10.43 1nd7A1 TRP 832 HE3 -0.41 -0.07 0.01 -0.04 7.59 7.09 1nd7A1 TRP 832 HZ2 -0.05 0.10 -0.07 -0.04 7.44 7.37 1nd7A1 TRP 832 HZ3 -1.35 -0.04 -0.08 -0.04 7.13 5.62 1nd7A1 TRP 832 HH2 -1.29 0.06 -0.33 -0.04 7.19 5.59 1nd7A1 GLN 833 H 0.28 0.47 -0.17 -0.55 8.47 8.50 1nd7A1 GLN 833 HA 0.10 0.02 0.42 -0.75 4.36 4.15 1nd7A1 GLN 833 HB2 0.16 0.07 0.13 -0.04 2.15 2.47 1nd7A1 GLN 833 HB3 0.28 0.06 0.13 -0.04 2.02 2.45 1nd7A1 GLN 833 HG2 -0.16 -0.05 -0.01 -0.04 2.40 2.15 1nd7A1 GLN 833 HG3 -0.12 -0.01 -0.12 -0.04 2.39 2.09 1nd7A1 GLN 833 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1nd7A1 GLN 833 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 1nd7A1 PHE 834 H 0.31 0.54 -0.35 -0.55 8.34 8.29 1nd7A1 PHE 834 HA 0.18 -0.02 0.41 -0.75 4.62 4.43 1nd7A1 PHE 834 HB2 -0.01 -0.07 0.07 -0.04 3.15 3.09 1nd7A1 PHE 834 HB3 -0.18 0.22 0.19 -0.04 3.06 3.25 1nd7A1 PHE 834 HD2 -0.21 0.02 -0.04 -0.04 7.28 7.01 1nd7A1 PHE 834 HE2 -0.05 0.00 -0.08 -0.04 7.38 7.22 1nd7A1 PHE 834 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 1nd7A1 VAL 835 H -0.32 0.51 -0.05 -0.55 8.24 7.83 1nd7A1 VAL 835 HA -0.58 -0.00 0.40 -0.75 4.13 3.20 1nd7A1 VAL 835 HB -0.38 -0.05 0.01 -0.04 2.12 1.65 1nd7A1 VAL 835 HG13 -1.18 0.08 -0.00 -0.04 0.97 -0.18 1nd7A1 VAL 835 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 1nd7A1 LYS 836 H -0.06 0.50 -0.26 -0.55 8.42 8.05 1nd7A1 LYS 836 HA -0.02 -0.03 0.39 -0.75 4.32 3.91 1nd7A1 LYS 836 HB2 0.01 0.13 0.16 -0.04 1.87 2.13 1nd7A1 LYS 836 HB3 -0.00 -0.07 0.01 -0.04 1.79 1.69 1nd7A1 LYS 836 HG2 0.01 -0.10 0.02 -0.04 1.46 1.34 1nd7A1 LYS 836 HG3 0.06 0.12 0.06 -0.04 1.46 1.65 1nd7A1 LYS 836 HD2 0.07 -0.02 -0.16 -0.04 1.69 1.55 1nd7A1 LYS 836 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1nd7A1 LYS 836 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.81 1nd7A1 LYS 836 HE3 0.05 0.01 -0.10 -0.04 2.99 2.91 1nd7A1 GLU 837 H -0.08 0.33 -0.26 -0.55 8.60 8.04 1nd7A1 GLU 837 HA -0.03 0.07 0.60 -0.75 4.29 4.18 1nd7A1 GLU 837 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1nd7A1 GLU 837 HB3 0.02 -0.09 -0.01 -0.04 1.99 1.86 1nd7A1 GLU 837 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1nd7A1 GLU 837 HG3 0.00 0.13 0.04 -0.04 2.34 2.47 1nd7A1 THR 838 H -0.29 0.37 -0.10 -0.55 8.28 7.70 1nd7A1 THR 838 HA -0.07 0.08 0.60 -0.75 4.39 4.24 1nd7A1 THR 838 HB -0.13 -0.19 0.17 -0.04 4.32 4.12 1nd7A1 THR 838 HG23 -0.25 0.00 0.02 -0.04 1.22 0.95 1nd7A1 ASP 839 H -0.02 0.05 0.19 -0.55 8.40 8.08 1nd7A1 ASP 839 HA 0.01 0.20 0.52 -0.75 4.63 4.60 1nd7A1 ASP 839 HB2 0.04 -0.15 0.12 -0.04 2.71 2.68 1nd7A1 ASP 839 HB3 0.04 -0.03 0.17 -0.04 2.70 2.84 1nd7A1 ASN 840 H 0.03 0.21 0.21 -0.55 8.53 8.43 1nd7A1 ASN 840 HA 0.06 0.15 0.44 -0.75 4.76 4.66 1nd7A1 ASN 840 HB2 0.04 0.05 0.17 -0.04 2.88 3.10 1nd7A1 ASN 840 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 1nd7A1 ASN 840 HD21 0.02 0.70 0.27 -0.04 7.03 7.98 1nd7A1 ASN 840 HD22 0.03 -0.08 -0.13 -0.04 7.74 7.52 1nd7A1 GLU 841 H 0.06 0.04 -0.25 -0.55 8.60 7.91 1nd7A1 GLU 841 HA 0.07 0.14 0.43 -0.75 4.29 4.18 1nd7A1 GLU 841 HB2 0.10 -0.01 0.01 -0.04 2.09 2.15 1nd7A1 GLU 841 HB3 0.14 0.10 0.00 -0.04 1.99 2.19 1nd7A1 GLU 841 HG2 0.13 0.07 -0.02 -0.04 2.34 2.48 1nd7A1 GLU 841 HG3 0.08 -0.12 0.04 -0.04 2.34 2.30 1nd7A1 VAL 842 H 0.06 0.11 -0.28 -0.55 8.24 7.58 1nd7A1 VAL 842 HA 0.09 0.13 0.46 -0.75 4.13 4.05 1nd7A1 VAL 842 HB 0.00 0.12 0.12 -0.04 2.12 2.31 1nd7A1 VAL 842 HG13 0.10 0.01 -0.13 -0.04 0.97 0.92 1nd7A1 VAL 842 HG23 0.07 -0.00 0.05 -0.04 0.95 1.03 1nd7A1 ARG 843 H 0.07 0.43 -0.17 -0.55 8.46 8.24 1nd7A1 ARG 843 HA 0.25 0.03 0.32 -0.75 4.34 4.18 1nd7A1 ARG 843 HB2 0.13 0.10 0.17 -0.04 1.90 2.26 1nd7A1 ARG 843 HB3 0.31 -0.04 -0.00 -0.04 1.80 2.03 1nd7A1 ARG 843 HG2 0.12 -0.03 0.01 -0.04 1.67 1.72 1nd7A1 ARG 843 HG3 0.04 0.19 -0.07 -0.04 1.67 1.80 1nd7A1 ARG 843 HD2 0.13 -0.12 0.01 -0.04 3.22 3.20 1nd7A1 ARG 843 HD3 0.31 -0.09 -0.04 -0.04 3.22 3.36 1nd7A1 MET 844 H 0.07 0.47 -0.25 -0.55 8.47 8.22 1nd7A1 MET 844 HA 0.02 0.06 0.44 -0.75 4.52 4.29 1nd7A1 MET 844 HB2 0.03 0.04 0.17 -0.04 2.15 2.36 1nd7A1 MET 844 HB3 -0.00 -0.03 -0.02 -0.04 2.03 1.94 1nd7A1 MET 844 HG2 -0.02 0.04 0.07 -0.04 2.63 2.68 1nd7A1 MET 844 HG3 0.02 0.08 0.10 -0.04 2.56 2.71 1nd7A1 MET 844 HE3 -0.06 0.05 -0.01 -0.04 2.10 2.04 1nd7A1 ARG 845 H 0.07 0.46 -0.21 -0.55 8.46 8.23 1nd7A1 ARG 845 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 1nd7A1 ARG 845 HB2 0.04 0.14 0.18 -0.04 1.90 2.23 1nd7A1 ARG 845 HB3 0.07 0.03 -0.02 -0.04 1.80 1.84 1nd7A1 ARG 845 HG2 0.00 0.03 0.08 -0.04 1.67 1.74 1nd7A1 ARG 845 HG3 -0.08 -0.09 0.01 -0.04 1.67 1.47 1nd7A1 ARG 845 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.16 1nd7A1 ARG 845 HD3 0.05 -0.03 -0.12 -0.04 3.22 3.07 1nd7A1 LEU 846 H 0.19 0.54 -0.27 -0.55 8.37 8.28 1nd7A1 LEU 846 HA 0.32 0.03 0.39 -0.75 4.35 4.33 1nd7A1 LEU 846 HB2 0.31 -0.02 0.02 -0.04 1.64 1.91 1nd7A1 LEU 846 HB3 0.39 0.17 0.13 -0.04 1.64 2.29 1nd7A1 LEU 846 HG 0.73 0.01 -0.27 -0.04 1.64 2.07 1nd7A1 LEU 846 HD13 0.53 -0.02 -0.05 -0.04 0.93 1.35 1nd7A1 LEU 846 HD23 0.42 -0.02 -0.08 -0.04 0.89 1.17 1nd7A1 LEU 847 H 0.18 0.44 -0.22 -0.55 8.37 8.23 1nd7A1 LEU 847 HA 0.29 -0.00 0.41 -0.75 4.35 4.29 1nd7A1 LEU 847 HB2 0.01 0.12 0.20 -0.04 1.64 1.92 1nd7A1 LEU 847 HB3 -0.02 0.11 0.00 -0.04 1.64 1.69 1nd7A1 LEU 847 HG -0.27 0.09 0.01 -0.04 1.64 1.44 1nd7A1 LEU 847 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.56 1nd7A1 LEU 847 HD23 -0.41 -0.02 -0.03 -0.04 0.89 0.38 1nd7A1 GLN 848 H 0.11 0.47 -0.22 -0.55 8.47 8.29 1nd7A1 GLN 848 HA 0.07 -0.12 0.45 -0.75 4.36 4.01 1nd7A1 GLN 848 HB2 0.07 -0.04 -0.15 -0.04 2.15 1.99 1nd7A1 GLN 848 HB3 0.04 -0.13 -0.25 -0.04 2.02 1.64 1nd7A1 GLN 848 HG2 0.07 0.33 0.21 -0.04 2.40 2.97 1nd7A1 GLN 848 HG3 0.07 0.10 0.07 -0.04 2.39 2.59 1nd7A1 GLN 848 HE21 -0.06 0.07 -0.01 -0.04 6.97 6.93 1nd7A1 GLN 848 HE22 0.01 -0.09 -0.12 -0.04 7.69 7.44 1nd7A1 PHE 849 H 0.29 0.51 -0.28 -0.55 8.34 8.32 1nd7A1 PHE 849 HA 0.06 -0.01 0.32 -0.75 4.62 4.23 1nd7A1 PHE 849 HB2 0.09 0.10 0.09 -0.04 3.15 3.39 1nd7A1 PHE 849 HB3 0.15 0.10 0.13 -0.04 3.06 3.40 1nd7A1 PHE 849 HD2 0.10 -0.00 -0.10 -0.04 7.28 7.23 1nd7A1 PHE 849 HE2 0.06 -0.02 -0.18 -0.04 7.38 7.20 1nd7A1 PHE 849 HZ 0.06 0.05 -0.26 -0.04 7.32 7.13 1nd7A1 VAL 850 H 0.26 0.49 -0.25 -0.55 8.24 8.20 1nd7A1 VAL 850 HA -0.23 0.05 0.46 -0.75 4.13 3.65 1nd7A1 VAL 850 HB 0.36 0.06 0.02 -0.04 2.12 2.53 1nd7A1 VAL 850 HG13 -0.43 -0.02 -0.48 -0.04 0.97 0.00 1nd7A1 VAL 850 HG23 0.29 0.01 -0.12 -0.04 0.95 1.08 1nd7A1 THR 851 H 0.12 0.77 0.11 -0.55 8.28 8.73 1nd7A1 THR 851 HA 0.02 0.16 0.94 -0.75 4.39 4.75 1nd7A1 THR 851 HB 0.03 0.00 0.14 -0.04 4.32 4.45 1nd7A1 THR 851 HG23 0.21 -0.01 0.02 -0.04 1.22 1.39 1nd7A1 GLY 852 H 0.04 0.39 -0.01 -0.55 8.43 8.30 1nd7A1 GLY 852 HA2 0.04 0.07 0.36 -0.51 4.01 3.96 1nd7A1 GLY 852 HA3 0.02 0.07 0.66 -0.51 4.01 4.26 1nd7A1 THR 853 H 0.03 0.31 -0.07 -0.55 8.28 8.01 1nd7A1 THR 853 HA 0.04 0.04 0.48 -0.75 4.39 4.20 1nd7A1 THR 853 HB 0.02 0.15 -0.11 -0.04 4.32 4.35 1nd7A1 THR 853 HG23 -0.02 0.05 -0.24 -0.04 1.22 0.97 1nd7A1 CYS 854 H -0.01 0.16 0.09 -0.55 8.50 8.18 1nd7A1 CYS 854 HA -0.04 0.16 0.67 -0.75 4.58 4.61 1nd7A1 CYS 854 HB2 -0.05 -0.02 0.08 -0.04 2.97 2.93 1nd7A1 CYS 854 HB3 -0.03 -0.01 -0.00 -0.04 2.97 2.88 1nd7A1 ARG 855 H -0.05 -0.01 -0.12 -0.55 8.46 7.72 1nd7A1 ARG 855 HA -0.11 0.11 0.61 -0.75 4.34 4.20 1nd7A1 ARG 855 HB2 -0.09 0.07 -0.06 -0.04 1.90 1.78 1nd7A1 ARG 855 HB3 -0.07 0.00 0.00 -0.04 1.80 1.69 1nd7A1 ARG 855 HG2 -0.05 -0.11 -0.01 -0.04 1.67 1.46 1nd7A1 ARG 855 HG3 -0.08 0.01 -0.28 -0.04 1.67 1.28 1nd7A1 ARG 855 HD2 -0.05 -0.03 -0.12 -0.04 3.22 2.98 1nd7A1 ARG 855 HD3 -0.08 0.03 -0.11 -0.04 3.22 3.01 1nd7A1 LEU 856 H -0.16 0.14 0.11 -0.55 8.37 7.92 1nd7A1 LEU 856 HA -0.25 0.23 0.75 -0.75 4.35 4.32 1nd7A1 LEU 856 HB2 -0.24 -0.06 0.06 -0.04 1.64 1.37 1nd7A1 LEU 856 HB3 -0.36 0.02 -0.08 -0.04 1.64 1.17 1nd7A1 LEU 856 HG -0.36 0.08 -0.19 -0.04 1.64 1.12 1nd7A1 LEU 856 HD13 -0.59 -0.05 -0.04 -0.04 0.93 0.21 1nd7A1 LEU 856 HD23 -0.82 0.03 -0.12 -0.04 0.89 -0.06 1nd7A1 PRO 857 HA -0.13 0.06 0.36 -0.51 4.44 4.21 1nd7A1 PRO 857 HB2 -0.07 0.12 -0.04 -0.04 2.28 2.25 1nd7A1 PRO 857 HB3 -0.08 0.02 0.01 -0.04 2.02 1.93 1nd7A1 PRO 857 HG2 -0.11 0.08 -0.24 -0.04 2.03 1.72 1nd7A1 PRO 857 HG3 -0.08 0.11 -0.27 -0.04 2.03 1.75 1nd7A1 PRO 857 HD2 -0.24 0.02 0.04 -0.04 3.68 3.45 1nd7A1 PRO 857 HD3 -0.14 0.19 0.06 -0.04 3.65 3.72 1nd7A1 LEU 858 H -0.11 0.12 0.11 -0.55 8.37 7.95 1nd7A1 LEU 858 HA -0.06 0.01 0.47 -0.75 4.35 4.01 1nd7A1 LEU 858 HB2 -0.06 0.02 0.12 -0.04 1.64 1.69 1nd7A1 LEU 858 HB3 -0.04 -0.01 0.02 -0.04 1.64 1.56 1nd7A1 LEU 858 HG -0.10 0.02 0.07 -0.04 1.64 1.60 1nd7A1 LEU 858 HD13 -0.06 0.01 0.02 -0.04 0.93 0.84 1nd7A1 LEU 858 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 1nd7A1 GLY 859 H -0.04 0.08 0.16 -0.55 8.43 8.08 1nd7A1 GLY 859 HA2 -0.01 -0.05 0.30 -0.51 4.01 3.75 1nd7A1 GLY 859 HA3 -0.02 0.25 0.79 -0.51 4.01 4.52 1nd7A1 GLY 860 H -0.07 0.39 -0.10 -0.55 8.43 8.10 1nd7A1 GLY 860 HA2 -0.09 0.05 0.28 -0.51 4.01 3.73 1nd7A1 GLY 860 HA3 0.04 0.02 0.52 -0.51 4.01 4.08 1nd7A1 PHE 861 H 0.31 0.08 0.07 -0.55 8.34 8.25 1nd7A1 PHE 861 HA -0.02 0.10 0.37 -0.75 4.62 4.32 1nd7A1 PHE 861 HB2 0.05 0.07 -0.05 -0.04 3.15 3.17 1nd7A1 PHE 861 HB3 0.08 0.13 0.03 -0.04 3.06 3.26 1nd7A1 PHE 861 HD2 -0.05 -0.03 -0.01 -0.04 7.28 7.15 1nd7A1 PHE 861 HE2 -0.65 -0.02 -0.01 -0.04 7.38 6.66 1nd7A1 PHE 861 HZ -1.20 0.01 -0.06 -0.04 7.32 6.03 1nd7A1 ALA 862 H 0.14 0.08 -0.22 -0.55 8.40 7.85 1nd7A1 ALA 862 HA 0.11 0.10 0.42 -0.75 4.34 4.22 1nd7A1 ALA 862 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 1nd7A1 GLU 863 H 0.03 0.30 -0.70 -0.55 8.60 7.68 1nd7A1 GLU 863 HA 0.02 0.15 0.68 -0.75 4.29 4.39 1nd7A1 GLU 863 HB2 -0.03 0.08 -0.19 -0.04 2.09 1.91 1nd7A1 GLU 863 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1nd7A1 GLU 863 HG2 0.01 -0.13 -0.30 -0.04 2.34 1.88 1nd7A1 GLU 863 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.24 1nd7A1 LEU 864 H 0.04 0.39 -0.19 -0.55 8.37 8.06 1nd7A1 LEU 864 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 1nd7A1 LEU 864 HB2 0.10 -0.02 0.06 -0.04 1.64 1.74 1nd7A1 LEU 864 HB3 0.06 0.25 -0.09 -0.04 1.64 1.81 1nd7A1 LEU 864 HG -0.01 -0.07 0.12 -0.04 1.64 1.64 1nd7A1 LEU 864 HD13 0.24 -0.03 0.05 -0.04 0.93 1.15 1nd7A1 LEU 864 HD23 -0.10 0.00 0.03 -0.04 0.89 0.79 1nd7A1 MET 865 H -0.02 0.11 0.24 -0.55 8.47 8.25 1nd7A1 MET 865 HA -0.01 0.12 1.06 -0.75 4.52 4.93 1nd7A1 MET 865 HB2 -0.04 -0.11 0.13 -0.04 2.15 2.09 1nd7A1 MET 865 HB3 -0.03 0.10 0.12 -0.04 2.03 2.17 1nd7A1 MET 865 HG2 -0.02 0.19 -0.04 -0.04 2.63 2.72 1nd7A1 MET 865 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.53 1nd7A1 MET 865 HE3 -0.02 0.05 -0.01 -0.04 2.10 2.08 1nd7A1 GLY 866 H -0.04 0.77 0.27 -0.55 8.43 8.89 1nd7A1 GLY 866 HA2 -0.11 0.29 0.93 -0.51 4.01 4.61 1nd7A1 GLY 866 HA3 -0.11 0.01 0.35 -0.51 4.01 3.75 1nd7A1 SER 867 H -0.23 0.25 0.15 -0.55 8.46 8.09 1nd7A1 SER 867 HA -0.09 0.32 0.71 -0.75 4.49 4.69 1nd7A1 SER 867 HB2 -0.15 0.02 0.15 -0.04 3.95 3.94 1nd7A1 SER 867 HB3 -0.18 -0.02 0.14 -0.04 3.93 3.83 1nd7A1 ASN 868 H -0.06 0.06 -0.68 -0.55 8.53 7.30 1nd7A1 ASN 868 HA -0.02 0.13 0.69 -0.75 4.76 4.80 1nd7A1 ASN 868 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 1nd7A1 ASN 868 HB3 -0.01 -0.04 -0.19 -0.04 2.79 2.52 1nd7A1 ASN 868 HD21 0.04 0.22 -0.10 -0.04 7.03 7.14 1nd7A1 ASN 868 HD22 0.03 -0.09 -0.07 -0.04 7.74 7.57 1nd7A1 GLY 869 H -0.04 0.21 -0.10 -0.55 8.43 7.96 1nd7A1 GLY 869 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1nd7A1 GLY 869 HA3 -0.01 0.20 0.90 -0.51 4.01 4.60 1nd7A1 PRO 870 HA 0.01 0.24 0.51 -0.51 4.44 4.69 1nd7A1 PRO 870 HB2 0.03 0.00 0.01 -0.04 2.28 2.28 1nd7A1 PRO 870 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 1nd7A1 PRO 870 HG2 0.02 0.01 0.10 -0.04 2.03 2.13 1nd7A1 PRO 870 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 1nd7A1 PRO 870 HD2 0.01 0.23 0.24 -0.04 3.68 4.12 1nd7A1 PRO 870 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 1nd7A1 GLN 871 H 0.03 0.66 0.04 -0.55 8.47 8.65 1nd7A1 GLN 871 HA 0.05 0.07 0.60 -0.75 4.36 4.32 1nd7A1 GLN 871 HB2 -0.01 -0.15 -0.31 -0.04 2.15 1.65 1nd7A1 GLN 871 HB3 0.00 0.04 -0.33 -0.04 2.02 1.69 1nd7A1 GLN 871 HG2 -0.02 -0.04 -0.12 -0.04 2.40 2.19 1nd7A1 GLN 871 HG3 0.07 0.28 -0.23 -0.04 2.39 2.46 1nd7A1 GLN 871 HE21 0.18 -0.12 -0.02 -0.04 6.97 6.97 1nd7A1 GLN 871 HE22 0.12 0.15 -0.05 -0.04 7.69 7.87 1nd7A1 LYS 872 H 0.07 0.02 -0.06 -0.55 8.42 7.90 1nd7A1 LYS 872 HA 0.15 0.07 0.43 -0.75 4.32 4.22 1nd7A1 LYS 872 HB2 0.10 -0.12 -0.02 -0.04 1.87 1.79 1nd7A1 LYS 872 HB3 0.17 0.28 0.13 -0.04 1.79 2.33 1nd7A1 LYS 872 HG2 0.11 0.09 0.05 -0.04 1.46 1.67 1nd7A1 LYS 872 HG3 0.08 -0.10 0.01 -0.04 1.46 1.41 1nd7A1 LYS 872 HD2 0.08 -0.09 -0.08 -0.04 1.69 1.55 1nd7A1 LYS 872 HD3 0.12 0.18 -0.02 -0.04 1.68 1.92 1nd7A1 LYS 872 HE2 0.08 0.06 0.10 -0.04 2.99 3.19 1nd7A1 LYS 872 HE3 0.06 -0.04 0.03 -0.04 2.99 3.00 1nd7A1 PHE 873 H 0.40 0.13 0.24 -0.55 8.34 8.56 1nd7A1 PHE 873 HA 0.16 0.22 0.55 -0.75 4.62 4.80 1nd7A1 PHE 873 HB2 0.40 -0.03 0.18 -0.04 3.15 3.65 1nd7A1 PHE 873 HB3 0.35 -0.04 0.16 -0.04 3.06 3.49 1nd7A1 PHE 873 HD2 0.25 -0.02 -0.13 -0.04 7.28 7.34 1nd7A1 PHE 873 HE2 0.16 -0.05 -0.12 -0.04 7.38 7.33 1nd7A1 PHE 873 HZ 0.54 -0.04 -0.13 -0.04 7.32 7.65 1nd7A1 CYS 874 H -0.28 0.75 0.47 -0.55 8.50 8.89 1nd7A1 CYS 874 HA -0.06 0.33 1.08 -0.75 4.58 5.17 1nd7A1 CYS 874 HB2 0.00 0.10 -0.19 -0.04 2.97 2.84 1nd7A1 CYS 874 HB3 -0.04 0.02 0.02 -0.04 2.97 2.93 1nd7A1 ILE 875 H -0.08 0.52 0.31 -0.55 8.25 8.45 1nd7A1 ILE 875 HA -0.09 0.24 1.05 -0.75 4.18 4.63 1nd7A1 ILE 875 HB 0.17 -0.08 0.10 -0.04 1.89 2.04 1nd7A1 ILE 875 HG12 -0.29 0.05 -0.12 -0.04 1.49 1.09 1nd7A1 ILE 875 HG13 -0.07 0.03 -0.29 -0.04 1.21 0.84 1nd7A1 ILE 875 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.60 1nd7A1 ILE 875 HD13 -0.81 -0.02 -0.11 -0.04 0.88 -0.10 1nd7A1 GLU 876 H 0.05 0.72 0.29 -0.55 8.60 9.11 1nd7A1 GLU 876 HA 0.11 0.20 1.06 -0.75 4.29 4.91 1nd7A1 GLU 876 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.91 1nd7A1 GLU 876 HB3 0.03 -0.02 -0.03 -0.04 1.99 1.93 1nd7A1 GLU 876 HG2 0.02 0.11 -0.38 -0.04 2.34 2.05 1nd7A1 GLU 876 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 1nd7A1 LYS 877 H -0.22 0.45 0.20 -0.55 8.42 8.30 1nd7A1 LYS 877 HA -0.18 0.31 0.59 -0.75 4.32 4.29 1nd7A1 LYS 877 HB2 -2.24 -0.04 0.08 -0.04 1.87 -0.37 1nd7A1 LYS 877 HB3 -0.55 0.00 0.21 -0.04 1.79 1.41 1nd7A1 LYS 877 HG2 -0.36 -0.01 -0.26 -0.04 1.46 0.78 1nd7A1 LYS 877 HG3 -0.38 0.04 0.03 -0.04 1.46 1.10 1nd7A1 LYS 877 HD2 -0.25 -0.05 0.02 -0.04 1.69 1.37 1nd7A1 LYS 877 HD3 -0.55 -0.07 0.07 -0.04 1.68 1.10 1nd7A1 LYS 877 HE2 -0.36 0.19 0.16 -0.04 2.99 2.93 1nd7A1 LYS 877 HE3 -0.29 -0.04 0.00 -0.04 2.99 2.62 1nd7A1 VAL 878 H -0.19 0.30 -0.06 -0.55 8.24 7.74 1nd7A1 VAL 878 HA -0.23 0.16 0.70 -0.75 4.13 4.00 1nd7A1 VAL 878 HB -0.10 -0.08 0.02 -0.04 2.12 1.92 1nd7A1 VAL 878 HG13 0.01 0.02 -0.39 -0.04 0.97 0.58 1nd7A1 VAL 878 HG23 -0.01 -0.01 -0.33 -0.04 0.95 0.56 1nd7A1 GLY 879 H -0.62 0.10 0.09 -0.55 8.43 7.45 1nd7A1 GLY 879 HA2 -1.64 0.01 0.33 -0.51 4.01 2.20 1nd7A1 GLY 879 HA3 -3.05 0.01 0.36 -0.51 4.01 0.82 1nd7A1 LYS 880 H -2.12 0.12 0.24 -0.55 8.42 6.10 1nd7A1 LYS 880 HA -0.31 0.27 0.85 -0.75 4.32 4.37 1nd7A1 LYS 880 HB2 0.06 -0.09 0.03 -0.04 1.87 1.83 1nd7A1 LYS 880 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.83 1nd7A1 LYS 880 HG2 -0.15 0.13 -0.15 -0.04 1.46 1.25 1nd7A1 LYS 880 HG3 -0.28 -0.13 -0.37 -0.04 1.46 0.64 1nd7A1 LYS 880 HD2 0.25 -0.02 -0.03 -0.04 1.69 1.85 1nd7A1 LYS 880 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1nd7A1 LYS 880 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1nd7A1 LYS 880 HE3 0.14 -0.01 -0.06 -0.04 2.99 3.02 1nd7A1 ASP 881 H -0.02 0.20 0.09 -0.55 8.40 8.12 1nd7A1 ASP 881 HA 0.04 0.13 0.07 -0.75 4.63 4.12 1nd7A1 ASP 881 HB2 0.31 -0.13 0.15 -0.04 2.71 2.99 1nd7A1 ASP 881 HB3 0.11 0.31 0.07 -0.04 2.70 3.14 1nd7A1 THR 882 H 0.24 -0.06 -0.69 -0.55 8.28 7.22 1nd7A1 THR 882 HA 0.19 0.17 0.73 -0.75 4.39 4.72 1nd7A1 THR 882 HB 0.15 0.03 0.05 -0.04 4.32 4.51 1nd7A1 THR 882 HG23 0.12 -0.02 -0.07 -0.04 1.22 1.21 1nd7A1 TRP 883 H 0.54 0.37 -0.03 -0.55 7.97 8.31 1nd7A1 TRP 883 HA 0.07 0.05 0.53 -0.75 4.62 4.52 1nd7A1 TRP 883 HB2 0.04 0.12 0.03 -0.04 3.23 3.37 1nd7A1 TRP 883 HB3 0.06 0.11 0.05 -0.04 3.23 3.42 1nd7A1 TRP 883 HD1 0.04 -0.16 -0.06 -0.04 7.22 6.99 1nd7A1 TRP 883 HE1 0.01 0.03 -0.00 -0.04 10.20 10.20 1nd7A1 TRP 883 HE3 0.04 0.14 -0.06 -0.04 7.59 7.66 1nd7A1 TRP 883 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 1nd7A1 TRP 883 HZ3 0.03 0.04 -0.03 -0.04 7.13 7.13 1nd7A1 TRP 883 HH2 0.01 0.03 0.02 -0.04 7.19 7.21 1nd7A1 LEU 884 H 0.25 0.07 0.15 -0.55 8.37 8.30 1nd7A1 LEU 884 HA 0.26 0.17 0.76 -0.75 4.35 4.79 1nd7A1 LEU 884 HB2 0.16 -0.10 0.11 -0.04 1.64 1.78 1nd7A1 LEU 884 HB3 0.20 0.17 0.04 -0.04 1.64 2.01 1nd7A1 LEU 884 HG 0.08 -0.02 -0.07 -0.04 1.64 1.59 1nd7A1 LEU 884 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.04 1nd7A1 LEU 884 HD23 0.11 0.01 0.06 -0.04 0.89 1.02 1nd7A1 PRO 885 HA 0.22 0.21 0.61 -0.51 4.44 4.97 1nd7A1 PRO 885 HB2 0.28 0.04 -0.01 -0.04 2.28 2.55 1nd7A1 PRO 885 HB3 0.24 -0.03 0.12 -0.04 2.02 2.31 1nd7A1 PRO 885 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 1nd7A1 PRO 885 HG3 0.12 -0.03 -0.10 -0.04 2.03 1.97 1nd7A1 PRO 885 HD2 0.18 0.09 0.22 -0.04 3.68 4.13 1nd7A1 PRO 885 HD3 0.31 0.09 0.08 -0.04 3.65 4.09 1nd7A1 ARG 886 H 0.17 0.45 0.37 -0.55 8.46 8.91 1nd7A1 ARG 886 HA 0.29 0.18 0.77 -0.75 4.34 4.82 1nd7A1 ARG 886 HB2 0.06 -0.07 0.01 -0.04 1.90 1.86 1nd7A1 ARG 886 HB3 0.06 -0.03 0.13 -0.04 1.80 1.91 1nd7A1 ARG 886 HG2 0.18 0.05 -0.15 -0.04 1.67 1.71 1nd7A1 ARG 886 HG3 0.22 0.15 -0.49 -0.04 1.67 1.51 1nd7A1 ARG 886 HD2 0.16 -0.04 -0.03 -0.04 3.22 3.27 1nd7A1 ARG 886 HD3 0.21 -0.02 -0.05 -0.04 3.22 3.32 1nd7A1 SER 887 H -0.23 0.23 0.22 -0.55 8.46 8.13 1nd7A1 SER 887 HA -0.44 0.18 0.88 -0.75 4.49 4.36 1nd7A1 SER 887 HB2 -0.42 0.11 0.09 -0.04 3.95 3.70 1nd7A1 SER 887 HB3 -0.79 -0.04 -0.27 -0.04 3.93 2.79 1nd7A1 HIS 888 H -0.21 0.67 0.16 -0.55 8.41 8.49 1nd7A1 HIS 888 HA -0.03 0.10 0.78 -0.75 4.63 4.73 1nd7A1 HIS 888 HB2 0.08 -0.01 0.19 -0.04 3.26 3.48 1nd7A1 HIS 888 HB3 0.15 -0.03 0.09 -0.04 3.20 3.37 1nd7A1 HIS 888 HD2 -0.06 0.02 -0.15 -0.04 6.97 6.73 1nd7A1 HIS 888 HE1 0.06 -0.01 -0.11 -0.04 7.75 7.64 1nd7A1 THR 889 H -0.03 0.20 -0.01 -0.55 8.28 7.89 1nd7A1 THR 889 HA -0.03 0.58 0.46 -0.75 4.39 4.64 1nd7A1 THR 889 HB -0.02 0.16 -0.37 -0.04 4.32 4.05 1nd7A1 THR 889 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.91 1nd7A1 CYS 890 H 0.03 0.00 -0.36 -0.55 8.50 7.63 1nd7A1 CYS 890 HA -0.16 0.14 0.47 -0.75 4.58 4.28 1nd7A1 CYS 890 HB2 -0.13 0.07 0.11 -0.04 2.97 2.98 1nd7A1 CYS 890 HB3 -0.20 -0.05 0.00 -0.04 2.97 2.69 1nd7A1 PHE 891 H 0.21 0.42 -0.25 -0.55 8.34 8.16 1nd7A1 PHE 891 HA -0.01 0.19 0.90 -0.75 4.62 4.94 1nd7A1 PHE 891 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 1nd7A1 PHE 891 HB3 -0.00 0.01 0.08 -0.04 3.06 3.11 1nd7A1 PHE 891 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 1nd7A1 PHE 891 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 1nd7A1 PHE 891 HZ -0.02 -0.04 -0.05 -0.04 7.32 7.17 1nd7A1 ASN 892 H 0.02 0.27 -0.17 -0.55 8.53 8.11 1nd7A1 ASN 892 HA -0.03 0.13 0.23 -0.75 4.76 4.34 1nd7A1 ASN 892 HB2 0.04 0.29 -0.29 -0.04 2.88 2.88 1nd7A1 ASN 892 HB3 0.07 -0.19 0.07 -0.04 2.79 2.70 1nd7A1 ASN 892 HD21 0.00 0.06 -0.08 -0.04 7.03 6.97 1nd7A1 ASN 892 HD22 0.05 0.65 -0.14 -0.04 7.74 8.26 1nd7A1 ARG 893 H 0.01 0.23 -0.22 -0.55 8.46 7.93 1nd7A1 ARG 893 HA -0.18 0.34 1.12 -0.75 4.34 4.87 1nd7A1 ARG 893 HB2 0.08 0.15 -0.19 -0.04 1.90 1.90 1nd7A1 ARG 893 HB3 0.14 -0.15 -0.01 -0.04 1.80 1.74 1nd7A1 ARG 893 HG2 0.01 -0.04 -0.44 -0.04 1.67 1.16 1nd7A1 ARG 893 HG3 -0.02 0.03 -0.20 -0.04 1.67 1.44 1nd7A1 ARG 893 HD2 0.17 -0.07 -0.17 -0.04 3.22 3.12 1nd7A1 ARG 893 HD3 0.03 -0.04 -0.18 -0.04 3.22 2.98 1nd7A1 LEU 894 H -0.20 0.76 0.37 -0.55 8.37 8.75 1nd7A1 LEU 894 HA -0.12 0.21 0.99 -0.75 4.35 4.68 1nd7A1 LEU 894 HB2 -0.06 0.01 -0.05 -0.04 1.64 1.51 1nd7A1 LEU 894 HB3 -0.17 0.01 0.17 -0.04 1.64 1.62 1nd7A1 LEU 894 HG 0.04 -0.06 -0.45 -0.04 1.64 1.13 1nd7A1 LEU 894 HD13 0.31 0.06 -0.10 -0.04 0.93 1.16 1nd7A1 LEU 894 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1nd7A1 ASP 895 H -0.06 0.87 0.28 -0.55 8.40 8.95 1nd7A1 ASP 895 HA 0.03 0.20 0.74 -0.75 4.63 4.85 1nd7A1 ASP 895 HB2 0.04 -0.08 0.15 -0.04 2.71 2.77 1nd7A1 ASP 895 HB3 0.08 -0.03 -0.06 -0.04 2.70 2.65 1nd7A1 LEU 896 H 0.09 0.69 0.19 -0.55 8.37 8.80 1nd7A1 LEU 896 HA 0.08 0.19 0.91 -0.75 4.35 4.78 1nd7A1 LEU 896 HB2 0.04 -0.00 -0.15 -0.04 1.64 1.48 1nd7A1 LEU 896 HB3 0.16 -0.04 -0.01 -0.04 1.64 1.71 1nd7A1 LEU 896 HG 0.03 0.10 -0.27 -0.04 1.64 1.46 1nd7A1 LEU 896 HD13 0.20 -0.00 -0.03 -0.04 0.93 1.05 1nd7A1 LEU 896 HD23 -0.18 -0.03 -0.14 -0.04 0.89 0.51 1nd7A1 PRO 897 HA -0.30 0.39 0.41 -0.51 4.44 4.43 1nd7A1 PRO 897 HB2 -0.85 -0.05 -0.19 -0.04 2.28 1.15 1nd7A1 PRO 897 HB3 -0.34 0.14 -0.17 -0.04 2.02 1.62 1nd7A1 PRO 897 HG2 0.20 0.07 -0.50 -0.04 2.03 1.76 1nd7A1 PRO 897 HG3 -0.01 -0.01 -0.23 -0.04 2.03 1.74 1nd7A1 PRO 897 HD2 0.03 0.06 0.01 -0.04 3.68 3.74 1nd7A1 PRO 897 HD3 0.08 0.31 -0.08 -0.04 3.65 3.92 1nd7A1 PRO 898 HA 0.02 0.04 0.46 -0.51 4.44 4.45 1nd7A1 PRO 898 HB2 -0.04 -0.01 0.14 -0.04 2.28 2.32 1nd7A1 PRO 898 HB3 -0.09 0.03 0.10 -0.04 2.02 2.02 1nd7A1 PRO 898 HG2 -0.15 -0.17 0.09 -0.04 2.03 1.76 1nd7A1 PRO 898 HG3 -0.20 0.10 0.07 -0.04 2.03 1.96 1nd7A1 PRO 898 HD2 -0.36 0.05 -0.25 -0.04 3.68 3.08 1nd7A1 PRO 898 HD3 -0.29 0.17 0.03 -0.04 3.65 3.52 1nd7A1 TYR 899 H -0.15 0.38 0.18 -0.55 8.29 8.15 1nd7A1 TYR 899 HA 0.08 0.03 0.40 -0.75 4.56 4.33 1nd7A1 TYR 899 HB2 0.18 -0.02 0.04 -0.04 3.06 3.22 1nd7A1 TYR 899 HB3 0.06 -0.18 0.05 -0.04 2.98 2.86 1nd7A1 TYR 899 HD2 0.05 -0.08 0.03 -0.04 7.15 7.11 1nd7A1 TYR 899 HE2 0.06 0.11 -0.07 -0.04 6.85 6.91 1nd7A1 LYS 900 H 0.24 0.11 0.18 -0.55 8.42 8.39 1nd7A1 LYS 900 HA 0.26 0.20 0.63 -0.75 4.32 4.66 1nd7A1 LYS 900 HB2 0.09 -0.04 0.08 -0.04 1.87 1.96 1nd7A1 LYS 900 HB3 0.11 0.01 0.07 -0.04 1.79 1.95 1nd7A1 LYS 900 HG2 0.10 0.05 0.03 -0.04 1.46 1.60 1nd7A1 LYS 900 HG3 0.12 -0.02 0.07 -0.04 1.46 1.60 1nd7A1 LYS 900 HD2 0.06 0.00 0.02 -0.04 1.69 1.73 1nd7A1 LYS 900 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 1nd7A1 LYS 900 HE2 0.07 0.02 0.02 -0.04 2.99 3.06 1nd7A1 LYS 900 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1nd7A1 SER 901 H 0.04 0.13 0.02 -0.55 8.46 8.10 1nd7A1 SER 901 HA -0.58 0.26 0.66 -0.75 4.49 4.08 1nd7A1 SER 901 HB2 -0.25 -0.03 0.13 -0.04 3.95 3.75 1nd7A1 SER 901 HB3 -0.08 0.18 -0.15 -0.04 3.93 3.83 1nd7A1 TYR 902 H -1.13 0.24 0.13 -0.55 8.29 6.98 1nd7A1 TYR 902 HA -0.97 0.12 0.41 -0.75 4.56 3.37 1nd7A1 TYR 902 HB2 -1.35 0.07 0.12 -0.04 3.06 1.86 1nd7A1 TYR 902 HB3 -0.56 -0.05 0.16 -0.04 2.98 2.49 1nd7A1 TYR 902 HD2 -0.15 -0.04 -0.04 -0.04 7.15 6.87 1nd7A1 TYR 902 HE2 0.07 0.11 -0.04 -0.04 6.85 6.95 1nd7A1 GLU 903 H -0.23 0.12 -0.04 -0.55 8.60 7.90 1nd7A1 GLU 903 HA -0.25 0.10 0.32 -0.75 4.29 3.71 1nd7A1 GLU 903 HB2 -0.10 -0.02 0.11 -0.04 2.09 2.03 1nd7A1 GLU 903 HB3 -0.14 0.04 -0.05 -0.04 1.99 1.81 1nd7A1 GLU 903 HG2 -0.05 0.04 0.01 -0.04 2.34 2.30 1nd7A1 GLU 903 HG3 -0.09 0.03 0.00 -0.04 2.34 2.25 1nd7A1 GLN 904 H -0.26 0.01 -0.43 -0.55 8.47 7.24 1nd7A1 GLN 904 HA -0.25 0.11 0.44 -0.75 4.36 3.90 1nd7A1 GLN 904 HB2 -0.13 -0.01 0.07 -0.04 2.15 2.04 1nd7A1 GLN 904 HB3 -0.13 -0.08 0.12 -0.04 2.02 1.88 1nd7A1 GLN 904 HG2 -0.60 0.07 -0.19 -0.04 2.40 1.64 1nd7A1 GLN 904 HG3 -0.23 0.06 0.06 -0.04 2.39 2.23 1nd7A1 GLN 904 HE21 0.10 -0.04 0.02 -0.04 6.97 7.00 1nd7A1 GLN 904 HE22 -0.02 0.03 0.04 -0.04 7.69 7.70 1nd7A1 LEU 905 H -0.31 0.43 -0.08 -0.55 8.37 7.87 1nd7A1 LEU 905 HA -0.31 0.07 0.44 -0.75 4.35 3.80 1nd7A1 LEU 905 HB2 0.22 -0.03 0.09 -0.04 1.64 1.88 1nd7A1 LEU 905 HB3 -0.25 0.06 0.19 -0.04 1.64 1.60 1nd7A1 LEU 905 HG 0.14 0.00 -0.01 -0.04 1.64 1.73 1nd7A1 LEU 905 HD13 0.38 -0.01 -0.01 -0.04 0.93 1.25 1nd7A1 LEU 905 HD23 -0.13 -0.00 -0.29 -0.04 0.89 0.42 1nd7A1 LYS 906 H -0.62 0.73 -0.01 -0.55 8.42 7.97 1nd7A1 LYS 906 HA -0.88 0.02 0.35 -0.75 4.32 3.04 1nd7A1 LYS 906 HB2 -0.77 -0.02 0.04 -0.04 1.87 1.08 1nd7A1 LYS 906 HB3 -0.44 0.05 0.13 -0.04 1.79 1.49 1nd7A1 LYS 906 HG2 -0.14 0.02 -0.31 -0.04 1.46 0.99 1nd7A1 LYS 906 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.36 1nd7A1 LYS 906 HD2 0.14 -0.00 -0.04 -0.04 1.69 1.75 1nd7A1 LYS 906 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1nd7A1 LYS 906 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1nd7A1 LYS 906 HE3 0.16 0.01 -0.04 -0.04 2.99 3.08 1nd7A1 GLU 907 H -0.30 0.60 -0.10 -0.55 8.60 8.26 1nd7A1 GLU 907 HA -0.13 -0.02 0.39 -0.75 4.29 3.78 1nd7A1 GLU 907 HB2 -0.15 -0.03 0.13 -0.04 2.09 1.99 1nd7A1 GLU 907 HB3 -0.23 0.07 0.19 -0.04 1.99 1.98 1nd7A1 GLU 907 HG2 -0.16 0.05 -0.33 -0.04 2.34 1.86 1nd7A1 GLU 907 HG3 -0.10 -0.05 0.02 -0.04 2.34 2.17 1nd7A1 LYS 908 H -0.35 0.59 -0.16 -0.55 8.42 7.94 1nd7A1 LYS 908 HA -0.11 0.01 0.50 -0.75 4.32 3.97 1nd7A1 LYS 908 HB2 -0.57 0.05 0.21 -0.04 1.87 1.52 1nd7A1 LYS 908 HB3 -0.13 -0.01 0.08 -0.04 1.79 1.69 1nd7A1 LYS 908 HG2 -0.43 -0.07 0.10 -0.04 1.46 1.02 1nd7A1 LYS 908 HG3 -1.30 -0.07 0.01 -0.04 1.46 0.05 1nd7A1 LYS 908 HD2 -0.01 0.15 0.01 -0.04 1.69 1.80 1nd7A1 LYS 908 HD3 -0.15 -0.09 -0.00 -0.04 1.68 1.40 1nd7A1 LYS 908 HE2 -0.15 -0.14 0.00 -0.04 2.99 2.67 1nd7A1 LYS 908 HE3 -0.12 0.07 0.02 -0.04 2.99 2.92 1nd7A1 LEU 909 H -0.26 0.72 0.01 -0.55 8.37 8.30 1nd7A1 LEU 909 HA -0.03 0.05 0.46 -0.75 4.35 4.07 1nd7A1 LEU 909 HB2 -0.48 0.19 0.16 -0.04 1.64 1.47 1nd7A1 LEU 909 HB3 -0.38 -0.03 -0.06 -0.04 1.64 1.13 1nd7A1 LEU 909 HG 0.05 -0.00 -0.00 -0.04 1.64 1.65 1nd7A1 LEU 909 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 1nd7A1 LEU 909 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.99 1nd7A1 LEU 910 H -0.22 0.65 -0.01 -0.55 8.37 8.25 1nd7A1 LEU 910 HA 0.04 -0.01 0.35 -0.75 4.35 3.98 1nd7A1 LEU 910 HB2 -0.03 0.14 0.15 -0.04 1.64 1.86 1nd7A1 LEU 910 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.55 1nd7A1 LEU 910 HG 0.02 0.07 0.06 -0.04 1.64 1.76 1nd7A1 LEU 910 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.91 1nd7A1 LEU 910 HD23 0.23 -0.02 0.01 -0.04 0.89 1.07 1nd7A1 PHE 911 H 0.09 0.48 -0.27 -0.55 8.34 8.09 1nd7A1 PHE 911 HA -0.05 -0.08 0.40 -0.75 4.62 4.14 1nd7A1 PHE 911 HB2 -0.07 0.09 0.17 -0.04 3.15 3.29 1nd7A1 PHE 911 HB3 -0.07 0.14 0.13 -0.04 3.06 3.22 1nd7A1 PHE 911 HD2 -0.03 0.02 -0.05 -0.04 7.28 7.17 1nd7A1 PHE 911 HE2 -0.02 -0.02 -0.00 -0.04 7.38 7.30 1nd7A1 PHE 911 HZ -0.01 -0.02 0.02 -0.04 7.32 7.26 1nd7A1 ALA 912 H 0.02 0.49 -0.17 -0.55 8.40 8.20 1nd7A1 ALA 912 HA -0.15 0.02 0.31 -0.75 4.34 3.77 1nd7A1 ALA 912 HB3 -0.19 0.01 0.08 -0.04 1.41 1.27 1nd7A1 ILE 913 H -0.19 0.63 -0.16 -0.55 8.25 7.98 1nd7A1 ILE 913 HA -0.37 0.03 0.31 -0.75 4.18 3.39 1nd7A1 ILE 913 HB -0.00 0.03 0.09 -0.04 1.89 1.96 1nd7A1 ILE 913 HG12 0.02 -0.05 -0.08 -0.04 1.49 1.34 1nd7A1 ILE 913 HG13 -0.09 0.30 -0.02 -0.04 1.21 1.35 1nd7A1 ILE 913 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.69 1nd7A1 ILE 913 HD13 0.24 -0.04 -0.19 -0.04 0.88 0.85 1nd7A1 GLU 914 H -0.11 0.55 -0.12 -0.55 8.60 8.38 1nd7A1 GLU 914 HA 0.07 0.12 0.80 -0.75 4.29 4.52 1nd7A1 GLU 914 HB2 -0.08 -0.02 0.12 -0.04 2.09 2.07 1nd7A1 GLU 914 HB3 0.01 -0.10 -0.04 -0.04 1.99 1.81 1nd7A1 GLU 914 HG2 0.09 -0.03 -0.06 -0.04 2.34 2.30 1nd7A1 GLU 914 HG3 0.02 0.11 0.04 -0.04 2.34 2.47 1nd7A1 GLU 915 H -0.33 0.25 0.13 -0.55 8.60 8.10 1nd7A1 GLU 915 HA -0.18 0.04 0.67 -0.75 4.29 4.06 1nd7A1 GLU 915 HB2 -1.58 0.21 0.19 -0.04 2.09 0.87 1nd7A1 GLU 915 HB3 -0.72 -0.08 0.21 -0.04 1.99 1.36 1nd7A1 GLU 915 HG2 -0.35 -0.02 0.09 -0.04 2.34 2.02 1nd7A1 GLU 915 HG3 -0.35 -0.04 0.06 -0.04 2.34 1.97 1nd7A1 THR 916 H -0.10 0.23 -0.91 -0.55 8.28 6.95 1nd7A1 THR 916 HA -0.04 0.10 0.88 -0.75 4.39 4.58 1nd7A1 THR 916 HB -0.10 0.60 0.01 -0.04 4.32 4.78 1nd7A1 THR 916 HG23 0.12 -0.02 -0.22 -0.04 1.22 1.06 1nd7A1 GLU 917 H 0.03 0.41 -0.03 -0.55 8.60 8.46 1nd7A1 GLU 917 HA -0.00 0.17 -0.05 -0.75 4.29 3.65 1nd7A1 GLU 917 HB2 0.03 0.00 -0.14 -0.04 2.09 1.93 1nd7A1 GLU 917 HB3 0.03 0.01 -0.08 -0.04 1.99 1.91 1nd7A1 GLU 917 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1nd7A1 GLU 917 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31