============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 5 1.000 84.225 44.515 118.371 -99.200 -91.000 TYR 39 0.840 52.572 54.394 103.882 -99.200 -91.000 HIS 45 0.900 48.879 63.797 115.065 -99.200 -91.000 TYR 46 0.840 54.134 61.260 116.889 -99.200 -91.000 TYR 54 0.840 62.012 71.171 111.526 -99.200 -91.000 PHE 58 1.000 63.286 75.519 107.076 -99.200 -91.000 TRP 64 1.040 54.358 70.927 98.372 -99.200 -91.000 TRP6 64 1.020 53.505 68.805 98.975 -99.200 -91.000 PHE 95 1.000 79.399 83.891 102.810 -99.200 -91.000 PHE 98 1.000 80.359 74.095 105.270 -99.200 -91.000 HIS 100 0.900 85.793 77.289 97.314 -99.200 -91.000 HIS 114 0.900 78.503 81.673 84.517 -99.200 -91.000 TRP 120 1.040 87.490 82.458 102.361 -99.200 -91.000 TRP6 120 1.020 88.060 80.256 103.018 -99.200 -91.000 PHE 124 1.000 80.012 87.388 97.389 -99.200 -91.000 TYR 166 0.840 67.929 92.049 87.365 -99.200 -91.000 PHE 170 1.000 67.829 84.550 98.110 -99.200 -91.000 TYR 171 0.840 70.077 76.189 98.596 -99.200 -91.000 TRP 188 1.040 64.517 88.365 105.053 -99.200 -91.000 TRP6 188 1.020 66.241 87.371 106.335 -99.200 -91.000 HIS 234 0.900 51.586 57.521 90.002 -99.200 -91.000 TYR 243 0.840 69.325 63.159 84.289 -99.200 -91.000 TYR 246 0.840 67.932 58.622 100.111 -99.200 -91.000 PHE 247 1.000 70.283 62.972 97.775 -99.200 -91.000 TYR 255 0.840 57.228 58.548 102.735 -99.200 -91.000 TRP 256 1.040 57.944 63.918 103.798 -99.200 -91.000 TRP6 256 1.020 58.095 64.410 106.105 -99.200 -91.000 HIS 263 0.900 61.821 58.709 97.438 -99.200 -91.000 HIS 264 0.900 62.137 58.411 102.234 -99.200 -91.000 PHE 272 1.000 59.377 58.539 116.987 -99.200 -91.000 TYR 288 0.840 60.799 85.297 124.385 -99.200 -91.000 HIS 293 0.900 71.456 80.101 119.411 -99.200 -91.000 HIS 296 0.900 73.984 82.705 126.895 -99.200 -91.000 PHE 312 1.000 88.902 85.352 109.317 -99.200 -91.000 HIS 317 0.900 77.743 92.679 107.393 -99.200 -91.000 PHE 344 1.000 91.207 72.995 131.433 -99.200 -91.000 PHE 352 1.000 88.730 71.325 108.397 -99.200 -91.000 HIS 356 0.900 95.516 73.432 110.528 -99.200 -91.000 TRP 360 1.040 92.634 77.768 118.237 -99.200 -91.000 TRP6 360 1.020 93.770 79.159 119.775 -99.200 -91.000 TYR 367 0.840 71.675 71.139 126.657 -99.200 -91.000 TYR 387 0.840 100.648 73.545 130.999 -99.200 -91.000 PHE 390 1.000 98.667 85.265 124.586 -99.200 -91.000 TRP 402 1.040 80.991 86.579 136.460 -99.200 -91.000 TRP6 402 1.020 83.023 85.504 137.024 -99.200 -91.000 HIS 404 0.900 77.149 90.874 127.003 -99.200 -91.000 TYR 405 0.840 76.829 85.994 130.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nnkM1 ASP 2 HA 0.08 -0.06 0.22 -0.75 4.63 4.11 3nnkM1 ILE 3 H 0.09 0.11 0.10 -0.55 8.25 8.00 3nnkM1 ILE 3 HA 0.28 0.16 0.48 -0.75 4.18 4.35 3nnkM1 ILE 3 HB 0.02 0.01 0.10 -0.04 1.89 1.98 3nnkM1 ILE 3 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 3nnkM1 ILE 3 HG13 0.06 0.04 -0.09 -0.04 1.21 1.17 3nnkM1 ILE 3 HG23 0.04 -0.00 0.03 -0.04 0.93 0.96 3nnkM1 ILE 3 HD13 -0.12 0.01 0.07 -0.04 0.88 0.80 3nnkM1 THR 4 H 0.09 0.03 -0.14 -0.55 8.28 7.71 3nnkM1 THR 4 HA 0.07 0.12 0.26 -0.75 4.39 4.08 3nnkM1 THR 4 HB 0.03 0.05 -0.04 -0.04 4.32 4.31 3nnkM1 THR 4 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 3nnkM1 GLN 5 H 0.05 0.20 -0.50 -0.55 8.47 7.67 3nnkM1 GLN 5 HA -0.04 0.13 0.64 -0.75 4.36 4.33 3nnkM1 GLN 5 HB2 -0.17 -0.01 0.16 -0.04 2.15 2.09 3nnkM1 GLN 5 HB3 -0.07 -0.05 0.01 -0.04 2.02 1.87 3nnkM1 GLN 5 HG2 -0.04 0.05 -0.06 -0.04 2.40 2.30 3nnkM1 GLN 5 HG3 -0.31 0.04 -0.06 -0.04 2.39 2.01 3nnkM1 GLN 5 HE21 -0.03 -0.07 0.01 -0.04 6.97 6.84 3nnkM1 GLN 5 HE22 -0.04 0.16 0.02 -0.04 7.69 7.79 3nnkM1 PHE 6 H 0.20 0.44 -0.48 -0.55 8.34 7.95 3nnkM1 PHE 6 HA 0.00 0.10 0.86 -0.75 4.62 4.82 3nnkM1 PHE 6 HB2 0.00 0.15 0.23 -0.04 3.15 3.49 3nnkM1 PHE 6 HB3 0.00 -0.03 0.05 -0.04 3.06 3.04 3nnkM1 PHE 6 HD2 0.00 0.02 0.05 -0.04 7.28 7.31 3nnkM1 PHE 6 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 3nnkM1 PHE 6 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.20 3nnkM1 SER 7 H 0.03 0.16 -0.04 -0.55 8.46 8.06 3nnkM1 SER 7 HA 0.05 0.12 0.64 -0.75 4.49 4.55 3nnkM1 SER 7 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 3nnkM1 SER 7 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 3nnkM1 GLN 8 H 0.03 0.06 0.10 -0.55 8.47 8.11 3nnkM1 GLN 8 HA 0.04 0.04 0.35 -0.75 4.36 4.03 3nnkM1 GLN 8 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 3nnkM1 GLN 8 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3nnkM1 GLN 8 HG2 0.02 -0.05 0.03 -0.04 2.40 2.35 3nnkM1 GLN 8 HG3 0.02 0.06 -0.28 -0.04 2.39 2.15 3nnkM1 GLN 8 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3nnkM1 GLN 8 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3nnkM1 LEU 9 H 0.03 0.06 0.12 -0.55 8.37 8.03 3nnkM1 LEU 9 HA 0.03 0.04 0.37 -0.75 4.35 4.04 3nnkM1 LEU 9 HB2 0.03 -0.04 0.18 -0.04 1.64 1.76 3nnkM1 LEU 9 HB3 0.02 0.02 0.11 -0.04 1.64 1.75 3nnkM1 LEU 9 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 3nnkM1 LEU 9 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 3nnkM1 LEU 9 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 3nnkM1 ASN 10 H 0.02 0.15 0.09 -0.55 8.53 8.24 3nnkM1 ASN 10 HA 0.01 0.18 0.72 -0.75 4.76 4.93 3nnkM1 ASN 10 HB2 0.01 0.02 -0.18 -0.04 2.88 2.70 3nnkM1 ASN 10 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 3nnkM1 ASN 10 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 3nnkM1 ASN 10 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 3nnkM1 PRO 11 HA 0.02 0.13 0.68 -0.51 4.44 4.75 3nnkM1 PRO 11 HB2 0.02 0.12 -0.03 -0.04 2.28 2.34 3nnkM1 PRO 11 HB3 0.02 -0.04 0.05 -0.04 2.02 2.02 3nnkM1 PRO 11 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 3nnkM1 PRO 11 HG3 0.02 -0.02 -0.01 -0.04 2.03 1.98 3nnkM1 PRO 11 HD2 0.02 0.14 0.04 -0.04 3.68 3.83 3nnkM1 PRO 11 HD3 0.02 0.01 -0.26 -0.04 3.65 3.39 3nnkM1 PRO 12 HA 0.01 0.04 0.36 -0.51 4.44 4.34 3nnkM1 PRO 12 HB2 0.01 0.15 -0.03 -0.04 2.28 2.37 3nnkM1 PRO 12 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3nnkM1 PRO 12 HG2 0.01 0.02 -0.04 -0.04 2.03 1.97 3nnkM1 PRO 12 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 3nnkM1 PRO 12 HD2 0.02 0.02 0.18 -0.04 3.68 3.86 3nnkM1 PRO 12 HD3 0.01 0.17 0.23 -0.04 3.65 4.02 3nnkM1 SER 13 H 0.01 0.08 0.14 -0.55 8.46 8.15 3nnkM1 SER 13 HA 0.02 0.05 0.57 -0.75 4.49 4.37 3nnkM1 SER 13 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 3nnkM1 SER 13 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 3nnkM1 ARG 14 H 0.02 0.18 0.21 -0.55 8.46 8.32 3nnkM1 ARG 14 HA 0.02 0.39 0.88 -0.75 4.34 4.87 3nnkM1 ARG 14 HB2 0.02 -0.07 -0.00 -0.04 1.90 1.82 3nnkM1 ARG 14 HB3 0.02 -0.07 -0.15 -0.04 1.80 1.56 3nnkM1 ARG 14 HG2 0.02 0.07 -0.78 -0.04 1.67 0.93 3nnkM1 ARG 14 HG3 0.02 -0.06 -0.18 -0.04 1.67 1.41 3nnkM1 ARG 14 HD2 0.02 -0.11 -0.17 -0.04 3.22 2.92 3nnkM1 ARG 14 HD3 0.02 0.15 -0.07 -0.04 3.22 3.28 3nnkM1 LEU 15 H 0.01 0.86 0.36 -0.55 8.37 9.05 3nnkM1 LEU 15 HA 0.01 0.09 0.94 -0.75 4.35 4.63 3nnkM1 LEU 15 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3nnkM1 LEU 15 HB3 -0.01 0.03 0.22 -0.04 1.64 1.84 3nnkM1 LEU 15 HG -0.04 0.00 -0.17 -0.04 1.64 1.39 3nnkM1 LEU 15 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 3nnkM1 LEU 15 HD23 -0.05 0.00 -0.00 -0.04 0.89 0.80 3nnkM1 LEU 16 H 0.02 0.17 0.03 -0.55 8.37 8.05 3nnkM1 LEU 16 HA 0.01 0.03 0.65 -0.75 4.35 4.28 3nnkM1 LEU 16 HB2 0.04 -0.21 0.27 -0.04 1.64 1.69 3nnkM1 LEU 16 HB3 0.03 0.13 0.13 -0.04 1.64 1.89 3nnkM1 LEU 16 HG 0.03 0.02 -0.12 -0.04 1.64 1.53 3nnkM1 LEU 16 HD13 0.04 0.04 -0.21 -0.04 0.93 0.76 3nnkM1 LEU 16 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 3nnkM1 MET 17 H -0.01 0.64 0.40 -0.55 8.47 8.95 3nnkM1 MET 17 HA 0.00 0.20 0.95 -0.75 4.52 4.91 3nnkM1 MET 17 HB2 -0.04 0.05 0.18 -0.04 2.15 2.29 3nnkM1 MET 17 HB3 -0.03 0.10 0.27 -0.04 2.03 2.33 3nnkM1 MET 17 HG2 -0.03 0.02 -0.34 -0.04 2.63 2.23 3nnkM1 MET 17 HG3 -0.06 -0.03 -0.05 -0.04 2.56 2.39 3nnkM1 MET 17 HE3 -0.05 0.05 -0.03 -0.04 2.10 2.03 3nnkM1 GLY 18 H 0.02 -0.00 -0.11 -0.55 8.43 7.79 3nnkM1 GLY 18 HA2 0.03 0.28 0.89 -0.51 4.01 4.70 3nnkM1 GLY 18 HA3 0.03 -0.00 0.28 -0.51 4.01 3.81 3nnkM1 PRO 19 HA 0.07 0.15 0.46 -0.51 4.44 4.61 3nnkM1 PRO 19 HB2 0.13 -0.09 0.06 -0.04 2.28 2.34 3nnkM1 PRO 19 HB3 0.10 0.05 0.03 -0.04 2.02 2.16 3nnkM1 PRO 19 HG2 0.14 0.09 -0.02 -0.04 2.03 2.21 3nnkM1 PRO 19 HG3 0.11 0.05 0.05 -0.04 2.03 2.21 3nnkM1 PRO 19 HD2 0.07 0.14 0.12 -0.04 3.68 3.97 3nnkM1 PRO 19 HD3 0.06 0.08 0.26 -0.04 3.65 4.02 3nnkM1 GLY 20 H 0.06 0.02 -0.67 -0.55 8.43 7.30 3nnkM1 GLY 20 HA2 0.06 -0.01 -0.02 -0.51 4.01 3.53 3nnkM1 GLY 20 HA3 0.06 0.14 0.72 -0.51 4.01 4.42 3nnkM1 PRO 21 HA 0.05 0.21 0.40 -0.51 4.44 4.59 3nnkM1 PRO 21 HB2 0.05 0.14 0.00 -0.04 2.28 2.43 3nnkM1 PRO 21 HB3 0.05 -0.13 0.14 -0.04 2.02 2.04 3nnkM1 PRO 21 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 3nnkM1 PRO 21 HG3 0.05 -0.01 0.09 -0.04 2.03 2.12 3nnkM1 PRO 21 HD2 0.07 0.13 0.35 -0.04 3.68 4.19 3nnkM1 PRO 21 HD3 0.07 0.02 0.16 -0.04 3.65 3.86 3nnkM1 ILE 22 H 0.05 0.34 0.16 -0.55 8.25 8.26 3nnkM1 ILE 22 HA 0.05 0.16 0.90 -0.75 4.18 4.53 3nnkM1 ILE 22 HB 0.05 0.06 0.15 -0.04 1.89 2.12 3nnkM1 ILE 22 HG12 0.07 0.00 -0.14 -0.04 1.49 1.39 3nnkM1 ILE 22 HG13 0.07 -0.05 -0.15 -0.04 1.21 1.03 3nnkM1 ILE 22 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.73 3nnkM1 ILE 22 HD13 0.09 0.07 -0.19 -0.04 0.88 0.82 3nnkM1 ASN 23 H 0.07 0.17 0.16 -0.55 8.53 8.38 3nnkM1 ASN 23 HA 0.07 0.01 0.37 -0.75 4.76 4.45 3nnkM1 ASN 23 HB2 0.14 -0.04 0.14 -0.04 2.88 3.08 3nnkM1 ASN 23 HB3 0.21 0.12 -0.05 -0.04 2.79 3.03 3nnkM1 ASN 23 HD21 0.05 0.18 0.13 -0.04 7.03 7.35 3nnkM1 ASN 23 HD22 0.06 -0.04 0.08 -0.04 7.74 7.80 3nnkM1 ALA 24 H 0.03 0.08 0.11 -0.55 8.40 8.08 3nnkM1 ALA 24 HA 0.02 0.05 0.25 -0.75 4.34 3.90 3nnkM1 ALA 24 HB3 -0.01 -0.01 -0.11 -0.04 1.41 1.24 3nnkM1 ASP 25 H -0.08 0.49 0.11 -0.55 8.40 8.36 3nnkM1 ASP 25 HA -1.02 0.17 0.61 -0.75 4.63 3.63 3nnkM1 ASP 25 HB2 -0.11 0.17 0.23 -0.04 2.71 2.96 3nnkM1 ASP 25 HB3 -0.12 -0.07 0.24 -0.04 2.70 2.71 3nnkM1 PRO 26 HA -0.12 0.07 0.38 -0.51 4.44 4.26 3nnkM1 PRO 26 HB2 -0.11 0.02 0.04 -0.04 2.28 2.18 3nnkM1 PRO 26 HB3 -0.07 0.05 0.09 -0.04 2.02 2.05 3nnkM1 PRO 26 HG2 -0.12 0.06 0.09 -0.04 2.03 2.02 3nnkM1 PRO 26 HG3 -0.14 0.09 0.10 -0.04 2.03 2.04 3nnkM1 PRO 26 HD2 -0.84 0.09 0.24 -0.04 3.68 3.13 3nnkM1 PRO 26 HD3 -1.11 0.32 0.29 -0.04 3.65 3.10 3nnkM1 ARG 27 H -0.14 0.15 -0.29 -0.55 8.46 7.63 3nnkM1 ARG 27 HA -0.05 0.10 0.49 -0.75 4.34 4.12 3nnkM1 ARG 27 HB2 -0.05 0.04 -0.02 -0.04 1.90 1.82 3nnkM1 ARG 27 HB3 -0.04 0.04 0.04 -0.04 1.80 1.80 3nnkM1 ARG 27 HG2 -0.03 0.05 -0.00 -0.04 1.67 1.65 3nnkM1 ARG 27 HG3 -0.05 -0.04 -0.04 -0.04 1.67 1.51 3nnkM1 ARG 27 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 3nnkM1 ARG 27 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.08 3nnkM1 VAL 28 H -0.08 0.36 -0.22 -0.55 8.24 7.75 3nnkM1 VAL 28 HA -0.01 0.11 0.63 -0.75 4.13 4.10 3nnkM1 VAL 28 HB -0.04 0.11 0.20 -0.04 2.12 2.35 3nnkM1 VAL 28 HG13 0.02 -0.03 0.03 -0.04 0.97 0.95 3nnkM1 VAL 28 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 3nnkM1 LEU 29 H -0.05 0.37 -0.10 -0.55 8.37 8.04 3nnkM1 LEU 29 HA 0.00 0.03 0.37 -0.75 4.35 4.00 3nnkM1 LEU 29 HB2 -0.04 0.10 0.08 -0.04 1.64 1.75 3nnkM1 LEU 29 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 3nnkM1 LEU 29 HG -0.04 0.01 -0.13 -0.04 1.64 1.44 3nnkM1 LEU 29 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.76 3nnkM1 LEU 29 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3nnkM1 ARG 30 H -0.03 0.52 -0.15 -0.55 8.46 8.25 3nnkM1 ARG 30 HA -0.01 0.05 0.44 -0.75 4.34 4.07 3nnkM1 ARG 30 HB2 -0.03 0.02 0.13 -0.04 1.90 1.99 3nnkM1 ARG 30 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 3nnkM1 ARG 30 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3nnkM1 ARG 30 HG3 -0.03 0.20 0.07 -0.04 1.67 1.88 3nnkM1 ARG 30 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3nnkM1 ARG 30 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3nnkM1 ALA 31 H -0.02 0.38 -0.32 -0.55 8.40 7.90 3nnkM1 ALA 31 HA -0.04 -0.00 0.37 -0.75 4.34 3.91 3nnkM1 ALA 31 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 3nnkM1 MET 32 H 0.03 0.32 -0.59 -0.55 8.47 7.68 3nnkM1 MET 32 HA 0.14 0.06 0.63 -0.75 4.52 4.59 3nnkM1 MET 32 HB2 0.04 0.20 0.12 -0.04 2.15 2.46 3nnkM1 MET 32 HB3 0.04 -0.07 0.01 -0.04 2.03 1.98 3nnkM1 MET 32 HG2 0.07 0.03 -0.03 -0.04 2.63 2.66 3nnkM1 MET 32 HG3 0.06 0.09 -0.03 -0.04 2.56 2.63 3nnkM1 MET 32 HE3 0.02 -0.00 -0.09 -0.04 2.10 1.99 3nnkM1 SER 33 H 0.03 0.45 -0.19 -0.55 8.46 8.20 3nnkM1 SER 33 HA 0.04 0.05 0.58 -0.75 4.49 4.41 3nnkM1 SER 33 HB2 0.02 -0.08 0.15 -0.04 3.95 3.99 3nnkM1 SER 33 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 3nnkM1 SER 34 H 0.09 0.18 -0.74 -0.55 8.46 7.45 3nnkM1 SER 34 HA 0.02 -0.01 0.43 -0.75 4.49 4.18 3nnkM1 SER 34 HB2 -0.06 0.02 0.07 -0.04 3.95 3.94 3nnkM1 SER 34 HB3 0.01 0.05 0.04 -0.04 3.93 4.00 3nnkM1 GLN 35 H 0.05 0.04 0.15 -0.55 8.47 8.17 3nnkM1 GLN 35 HA 0.09 0.08 0.36 -0.75 4.36 4.13 3nnkM1 GLN 35 HB2 0.04 0.03 0.12 -0.04 2.15 2.30 3nnkM1 GLN 35 HB3 0.05 -0.03 0.09 -0.04 2.02 2.10 3nnkM1 GLN 35 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 3nnkM1 GLN 35 HG3 0.06 0.17 -0.05 -0.04 2.39 2.53 3nnkM1 GLN 35 HE21 0.03 -0.00 0.03 -0.04 6.97 6.98 3nnkM1 GLN 35 HE22 0.03 0.02 0.04 -0.04 7.69 7.73 3nnkM1 LEU 36 H 0.08 0.08 0.17 -0.55 8.37 8.14 3nnkM1 LEU 36 HA 0.16 0.13 0.46 -0.75 4.35 4.34 3nnkM1 LEU 36 HB2 0.03 -0.02 0.02 -0.04 1.64 1.63 3nnkM1 LEU 36 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 3nnkM1 LEU 36 HG 0.03 -0.01 0.10 -0.04 1.64 1.73 3nnkM1 LEU 36 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3nnkM1 LEU 36 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 3nnkM1 ILE 37 H 0.10 0.17 0.19 -0.55 8.25 8.16 3nnkM1 ILE 37 HA 0.06 0.19 0.81 -0.75 4.18 4.49 3nnkM1 ILE 37 HB 0.08 -0.15 0.18 -0.04 1.89 1.95 3nnkM1 ILE 37 HG12 0.08 0.27 -0.20 -0.04 1.49 1.60 3nnkM1 ILE 37 HG13 0.14 -0.16 -0.04 -0.04 1.21 1.11 3nnkM1 ILE 37 HG23 0.14 0.03 -0.13 -0.04 0.93 0.93 3nnkM1 ILE 37 HD13 0.30 0.00 -0.00 -0.04 0.88 1.14 3nnkM1 GLY 38 H 0.04 0.07 0.15 -0.55 8.43 8.15 3nnkM1 GLY 38 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 3nnkM1 GLY 38 HA3 0.02 0.01 0.36 -0.51 4.01 3.89 3nnkM1 GLN 39 H -0.05 0.15 0.18 -0.55 8.47 8.21 3nnkM1 GLN 39 HA -0.17 0.13 0.46 -0.75 4.36 4.03 3nnkM1 GLN 39 HB2 -0.15 -0.01 0.17 -0.04 2.15 2.12 3nnkM1 GLN 39 HB3 -0.29 0.01 0.10 -0.04 2.02 1.79 3nnkM1 GLN 39 HG2 -0.68 0.09 -0.01 -0.04 2.40 1.76 3nnkM1 GLN 39 HG3 -0.22 -0.08 0.15 -0.04 2.39 2.19 3nnkM1 GLN 39 HE21 -0.28 -0.04 -0.24 -0.04 6.97 6.37 3nnkM1 GLN 39 HE22 -0.31 0.07 0.15 -0.04 7.69 7.55 3nnkM1 TYR 40 H 0.04 -0.02 -0.17 -0.55 8.29 7.60 3nnkM1 TYR 40 HA -0.02 0.30 0.82 -0.75 4.56 4.90 3nnkM1 TYR 40 HB2 0.01 -0.06 0.03 -0.04 3.06 3.00 3nnkM1 TYR 40 HB3 0.00 0.05 0.14 -0.04 2.98 3.14 3nnkM1 TYR 40 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.07 3nnkM1 TYR 40 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 3nnkM1 ASP 41 H 0.04 0.15 -0.37 -0.55 8.40 7.68 3nnkM1 ASP 41 HA 0.05 0.17 0.56 -0.75 4.63 4.66 3nnkM1 ASP 41 HB2 0.04 -0.10 0.16 -0.04 2.71 2.76 3nnkM1 ASP 41 HB3 0.05 -0.05 0.09 -0.04 2.70 2.74 3nnkM1 PRO 42 HA 0.01 0.14 0.39 -0.51 4.44 4.47 3nnkM1 PRO 42 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 3nnkM1 PRO 42 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 3nnkM1 PRO 42 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 3nnkM1 PRO 42 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 3nnkM1 PRO 42 HD2 0.02 0.04 0.25 -0.04 3.68 3.94 3nnkM1 PRO 42 HD3 0.03 0.24 0.28 -0.04 3.65 4.16 3nnkM1 ALA 43 H -0.01 0.07 -0.32 -0.55 8.40 7.59 3nnkM1 ALA 43 HA -0.15 0.13 0.53 -0.75 4.34 4.10 3nnkM1 ALA 43 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 3nnkM1 MET 44 H 0.05 0.15 -0.20 -0.55 8.47 7.91 3nnkM1 MET 44 HA 0.22 0.03 0.44 -0.75 4.52 4.45 3nnkM1 MET 44 HB2 0.06 -0.07 0.05 -0.04 2.15 2.15 3nnkM1 MET 44 HB3 -0.00 0.09 -0.02 -0.04 2.03 2.05 3nnkM1 MET 44 HG2 -0.09 0.10 0.05 -0.04 2.63 2.65 3nnkM1 MET 44 HG3 -0.12 0.03 -0.14 -0.04 2.56 2.29 3nnkM1 MET 44 HE3 -0.15 0.00 -0.08 -0.04 2.10 1.83 3nnkM1 THR 45 H 0.01 0.43 -0.17 -0.55 8.28 8.00 3nnkM1 THR 45 HA -0.09 0.10 0.54 -0.75 4.39 4.18 3nnkM1 THR 45 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 3nnkM1 THR 45 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 3nnkM1 HIS 46 H 0.05 0.28 -0.36 -0.55 8.41 7.84 3nnkM1 HIS 46 HA -0.04 0.08 0.57 -0.75 4.63 4.49 3nnkM1 HIS 46 HB2 -0.11 0.13 0.16 -0.04 3.26 3.40 3nnkM1 HIS 46 HB3 -0.29 0.07 0.18 -0.04 3.20 3.11 3nnkM1 HIS 46 HD2 -0.04 0.02 0.03 -0.04 6.97 6.93 3nnkM1 HIS 46 HE1 -0.05 -0.00 -0.04 -0.04 7.75 7.61 3nnkM1 TYR 47 H 0.01 0.57 -0.10 -0.55 8.29 8.21 3nnkM1 TYR 47 HA -0.02 0.02 0.48 -0.75 4.56 4.29 3nnkM1 TYR 47 HB2 0.12 0.12 0.17 -0.04 3.06 3.43 3nnkM1 TYR 47 HB3 0.15 -0.05 -0.02 -0.04 2.98 3.03 3nnkM1 TYR 47 HD2 0.13 -0.04 -0.04 -0.04 7.15 7.16 3nnkM1 TYR 47 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 3nnkM1 MET 48 H 0.05 0.53 -0.14 -0.55 8.47 8.36 3nnkM1 MET 48 HA 0.16 -0.03 0.55 -0.75 4.52 4.44 3nnkM1 MET 48 HB2 -0.18 0.11 0.19 -0.04 2.15 2.22 3nnkM1 MET 48 HB3 -0.41 0.03 0.05 -0.04 2.03 1.66 3nnkM1 MET 48 HG2 -0.85 -0.11 0.05 -0.04 2.63 1.68 3nnkM1 MET 48 HG3 -0.23 0.05 0.07 -0.04 2.56 2.41 3nnkM1 MET 48 HE3 -1.76 0.01 -0.02 -0.04 2.10 0.29 3nnkM1 ASN 49 H 0.01 0.43 -0.31 -0.55 8.53 8.11 3nnkM1 ASN 49 HA 0.10 0.07 0.57 -0.75 4.76 4.75 3nnkM1 ASN 49 HB2 -0.06 0.10 0.23 -0.04 2.88 3.10 3nnkM1 ASN 49 HB3 -0.02 -0.08 0.07 -0.04 2.79 2.72 3nnkM1 ASN 49 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 3nnkM1 ASN 49 HD22 0.04 -0.08 0.00 -0.04 7.74 7.66 3nnkM1 GLU 50 H -0.02 0.38 -0.22 -0.55 8.60 8.20 3nnkM1 GLU 50 HA -0.02 0.06 0.67 -0.75 4.29 4.24 3nnkM1 GLU 50 HB2 0.07 0.08 0.19 -0.04 2.09 2.40 3nnkM1 GLU 50 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 3nnkM1 GLU 50 HG2 -0.16 -0.03 0.02 -0.04 2.34 2.12 3nnkM1 GLU 50 HG3 -0.54 0.21 0.01 -0.04 2.34 1.99 3nnkM1 VAL 51 H 0.19 0.61 -0.04 -0.55 8.24 8.44 3nnkM1 VAL 51 HA 0.20 -0.02 0.38 -0.75 4.13 3.93 3nnkM1 VAL 51 HB 0.43 0.15 0.21 -0.04 2.12 2.88 3nnkM1 VAL 51 HG13 0.34 -0.02 -0.20 -0.04 0.97 1.04 3nnkM1 VAL 51 HG23 0.26 0.02 0.03 -0.04 0.95 1.21 3nnkM1 MET 52 H 0.24 0.47 -0.18 -0.55 8.47 8.46 3nnkM1 MET 52 HA 0.09 0.10 0.43 -0.75 4.52 4.39 3nnkM1 MET 52 HB2 0.11 0.05 0.17 -0.04 2.15 2.43 3nnkM1 MET 52 HB3 0.04 0.01 0.13 -0.04 2.03 2.17 3nnkM1 MET 52 HG2 0.06 0.11 0.24 -0.04 2.63 3.00 3nnkM1 MET 52 HG3 0.46 0.25 0.23 -0.04 2.56 3.45 3nnkM1 MET 52 HE3 0.08 -0.02 0.06 -0.04 2.10 2.18 3nnkM1 ALA 53 H 0.06 0.35 -0.25 -0.55 8.40 8.03 3nnkM1 ALA 53 HA 0.01 0.02 0.39 -0.75 4.34 4.02 3nnkM1 ALA 53 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 3nnkM1 LEU 54 H 0.04 0.65 -0.14 -0.55 8.37 8.37 3nnkM1 LEU 54 HA -0.07 0.02 0.42 -0.75 4.35 3.97 3nnkM1 LEU 54 HB2 -0.07 0.08 0.11 -0.04 1.64 1.72 3nnkM1 LEU 54 HB3 -0.23 -0.09 -0.09 -0.04 1.64 1.20 3nnkM1 LEU 54 HG -0.01 0.08 0.02 -0.04 1.64 1.69 3nnkM1 LEU 54 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 3nnkM1 LEU 54 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 3nnkM1 TYR 55 H 0.14 0.64 -0.12 -0.55 8.29 8.41 3nnkM1 TYR 55 HA -0.08 -0.02 0.54 -0.75 4.56 4.24 3nnkM1 TYR 55 HB2 0.04 0.23 0.03 -0.04 3.06 3.32 3nnkM1 TYR 55 HB3 0.14 -0.06 -0.05 -0.04 2.98 2.96 3nnkM1 TYR 55 HD2 -0.21 0.10 -0.04 -0.04 7.15 6.97 3nnkM1 TYR 55 HE2 -0.07 -0.01 -0.15 -0.04 6.85 6.57 3nnkM1 ARG 56 H 0.10 0.50 -0.31 -0.55 8.46 8.19 3nnkM1 ARG 56 HA 0.13 -0.06 0.46 -0.75 4.34 4.12 3nnkM1 ARG 56 HB2 0.02 0.23 0.15 -0.04 1.90 2.26 3nnkM1 ARG 56 HB3 0.01 0.10 0.00 -0.04 1.80 1.87 3nnkM1 ARG 56 HG2 0.02 -0.10 -0.14 -0.04 1.67 1.41 3nnkM1 ARG 56 HG3 0.04 0.31 0.01 -0.04 1.67 1.99 3nnkM1 ARG 56 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.08 3nnkM1 ARG 56 HD3 -0.03 -0.10 -0.20 -0.04 3.22 2.85 3nnkM1 GLY 57 H -0.01 0.40 -0.19 -0.55 8.43 8.08 3nnkM1 GLY 57 HA2 -0.03 0.00 0.50 -0.51 4.01 3.97 3nnkM1 GLY 57 HA3 -0.05 0.09 0.33 -0.51 4.01 3.87 3nnkM1 VAL 58 H -0.10 0.31 -0.16 -0.55 8.24 7.74 3nnkM1 VAL 58 HA -0.14 0.04 0.48 -0.75 4.13 3.76 3nnkM1 VAL 58 HB -0.25 0.01 0.16 -0.04 2.12 2.00 3nnkM1 VAL 58 HG13 -0.28 -0.02 -0.15 -0.04 0.97 0.48 3nnkM1 VAL 58 HG23 -0.32 0.03 0.03 -0.04 0.95 0.65 3nnkM1 PHE 59 H 0.05 0.73 -0.08 -0.55 8.34 8.49 3nnkM1 PHE 59 HA -0.05 0.02 0.46 -0.75 4.62 4.29 3nnkM1 PHE 59 HB2 -0.01 0.16 0.02 -0.04 3.15 3.28 3nnkM1 PHE 59 HB3 -0.06 -0.14 -0.10 -0.04 3.06 2.73 3nnkM1 PHE 59 HD2 -0.00 0.06 -0.13 -0.04 7.28 7.17 3nnkM1 PHE 59 HE2 -0.08 -0.03 -0.29 -0.04 7.38 6.94 3nnkM1 PHE 59 HZ -0.09 0.16 -0.51 -0.04 7.32 6.84 3nnkM1 ARG 60 H 0.01 0.20 -0.75 -0.55 8.46 7.37 3nnkM1 ARG 60 HA -0.04 0.08 0.37 -0.75 4.34 3.99 3nnkM1 ARG 60 HB2 -0.15 0.30 0.31 -0.04 1.90 2.32 3nnkM1 ARG 60 HB3 -0.14 -0.20 0.29 -0.04 1.80 1.71 3nnkM1 ARG 60 HG2 -0.08 0.25 0.03 -0.04 1.67 1.82 3nnkM1 ARG 60 HG3 -0.14 -0.04 0.03 -0.04 1.67 1.49 3nnkM1 ARG 60 HD2 -0.11 -0.10 0.04 -0.04 3.22 3.01 3nnkM1 ARG 60 HD3 -0.08 -0.00 0.06 -0.04 3.22 3.17 3nnkM1 THR 61 H 0.00 0.70 0.19 -0.55 8.28 8.63 3nnkM1 THR 61 HA -0.03 -0.00 0.65 -0.75 4.39 4.25 3nnkM1 THR 61 HB -0.02 0.08 -0.37 -0.04 4.32 3.96 3nnkM1 THR 61 HG23 0.04 0.05 -0.18 -0.04 1.22 1.09 3nnkM1 GLU 62 H -0.02 0.07 0.12 -0.55 8.60 8.22 3nnkM1 GLU 62 HA -0.03 0.29 0.81 -0.75 4.29 4.61 3nnkM1 GLU 62 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.01 3nnkM1 GLU 62 HB3 -0.03 0.03 0.10 -0.04 1.99 2.05 3nnkM1 GLU 62 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 3nnkM1 GLU 62 HG3 -0.02 -0.05 -0.26 -0.04 2.34 1.97 3nnkM1 ASN 63 H -0.03 -0.05 -0.07 -0.55 8.53 7.84 3nnkM1 ASN 63 HA -0.04 -0.06 0.35 -0.75 4.76 4.26 3nnkM1 ASN 63 HB2 -0.04 0.00 -0.11 -0.04 2.88 2.69 3nnkM1 ASN 63 HB3 -0.01 0.13 -0.18 -0.04 2.79 2.70 3nnkM1 ASN 63 HD21 -0.05 0.07 -0.31 -0.04 7.03 6.70 3nnkM1 ASN 63 HD22 -0.10 -0.02 -0.41 -0.04 7.74 7.17 3nnkM1 ARG 64 H -0.14 0.06 0.19 -0.55 8.46 8.01 3nnkM1 ARG 64 HA -0.27 0.15 0.50 -0.75 4.34 3.96 3nnkM1 ARG 64 HB2 -0.32 0.02 0.15 -0.04 1.90 1.72 3nnkM1 ARG 64 HB3 -0.57 -0.07 0.13 -0.04 1.80 1.25 3nnkM1 ARG 64 HG2 -1.92 -0.00 -0.18 -0.04 1.67 -0.47 3nnkM1 ARG 64 HG3 -0.67 0.04 0.07 -0.04 1.67 1.08 3nnkM1 ARG 64 HD2 -0.31 0.01 0.03 -0.04 3.22 2.91 3nnkM1 ARG 64 HD3 -0.35 -0.03 0.02 -0.04 3.22 2.81 3nnkM1 TRP 65 H -0.04 0.07 -0.22 -0.55 7.97 7.23 3nnkM1 TRP 65 HA -0.05 0.24 0.65 -0.75 4.62 4.71 3nnkM1 TRP 65 HB2 -0.06 0.03 0.15 -0.04 3.23 3.32 3nnkM1 TRP 65 HB3 -0.07 0.00 0.02 -0.04 3.23 3.14 3nnkM1 TRP 65 HD1 -0.02 -0.01 -0.03 -0.04 7.22 7.13 3nnkM1 TRP 65 HE1 0.01 0.01 -0.04 -0.04 10.20 10.13 3nnkM1 TRP 65 HE3 0.01 0.03 -0.08 -0.04 7.59 7.50 3nnkM1 TRP 65 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 3nnkM1 TRP 65 HZ3 0.13 0.12 -0.15 -0.04 7.13 7.20 3nnkM1 TRP 65 HH2 0.07 -0.06 -0.03 -0.04 7.19 7.13 3nnkM1 THR 66 H -0.01 0.50 -0.08 -0.55 8.28 8.14 3nnkM1 THR 66 HA -0.07 0.14 0.93 -0.75 4.39 4.64 3nnkM1 THR 66 HB 0.03 0.10 0.07 -0.04 4.32 4.49 3nnkM1 THR 66 HG23 0.19 -0.02 -0.24 -0.04 1.22 1.11 3nnkM1 MET 67 H -0.20 0.58 0.24 -0.55 8.47 8.55 3nnkM1 MET 67 HA -0.70 0.14 0.69 -0.75 4.52 3.90 3nnkM1 MET 67 HB2 -2.27 -0.09 0.09 -0.04 2.15 -0.16 3nnkM1 MET 67 HB3 -0.78 0.13 -0.35 -0.04 2.03 0.99 3nnkM1 MET 67 HG2 -0.31 -0.03 -0.27 -0.04 2.63 1.98 3nnkM1 MET 67 HG3 -0.51 0.02 -0.32 -0.04 2.56 1.71 3nnkM1 MET 67 HE3 -0.13 0.01 -0.19 -0.04 2.10 1.74 3nnkM1 LEU 68 H -1.19 0.22 0.12 -0.55 8.37 6.98 3nnkM1 LEU 68 HA -0.18 0.24 0.99 -0.75 4.35 4.65 3nnkM1 LEU 68 HB2 0.31 -0.01 -0.01 -0.04 1.64 1.88 3nnkM1 LEU 68 HB3 0.07 -0.01 -0.14 -0.04 1.64 1.52 3nnkM1 LEU 68 HG -0.08 -0.01 -0.20 -0.04 1.64 1.32 3nnkM1 LEU 68 HD13 0.25 0.00 -0.10 -0.04 0.93 1.04 3nnkM1 LEU 68 HD23 -0.29 0.02 -0.21 -0.04 0.89 0.36 3nnkM1 VAL 69 H -0.03 0.72 0.29 -0.55 8.24 8.67 3nnkM1 VAL 69 HA 0.06 0.16 0.79 -0.75 4.13 4.38 3nnkM1 VAL 69 HB 0.03 -0.05 0.09 -0.04 2.12 2.15 3nnkM1 VAL 69 HG13 0.14 0.02 -0.35 -0.04 0.97 0.74 3nnkM1 VAL 69 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 3nnkM1 ASP 70 H 0.02 0.22 0.03 -0.55 8.40 8.12 3nnkM1 ASP 70 HA 0.13 0.10 0.67 -0.75 4.63 4.77 3nnkM1 ASP 70 HB2 0.06 0.04 0.20 -0.04 2.71 2.96 3nnkM1 ASP 70 HB3 0.15 0.02 0.11 -0.04 2.70 2.94 3nnkM1 GLY 71 H 0.11 0.46 0.30 -0.55 8.43 8.76 3nnkM1 GLY 71 HA2 0.13 0.03 0.36 -0.51 4.01 4.02 3nnkM1 GLY 71 HA3 0.22 0.03 0.24 -0.51 4.01 4.00 3nnkM1 THR 72 H 0.09 0.15 0.04 -0.55 8.28 8.02 3nnkM1 THR 72 HA 0.06 -0.02 0.31 -0.75 4.39 3.98 3nnkM1 THR 72 HB 0.05 -0.07 0.15 -0.04 4.32 4.42 3nnkM1 THR 72 HG23 0.06 0.04 -0.01 -0.04 1.22 1.27 3nnkM1 SER 73 H 0.04 0.12 0.16 -0.55 8.46 8.23 3nnkM1 SER 73 HA 0.02 0.30 0.33 -0.75 4.49 4.39 3nnkM1 SER 73 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 3nnkM1 SER 73 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.82 3nnkM1 ARG 74 H 0.05 0.09 -0.28 -0.55 8.46 7.76 3nnkM1 ARG 74 HA 0.01 0.09 0.56 -0.75 4.34 4.25 3nnkM1 ARG 74 HB2 0.04 0.07 0.06 -0.04 1.90 2.03 3nnkM1 ARG 74 HB3 0.08 -0.01 0.01 -0.04 1.80 1.84 3nnkM1 ARG 74 HG2 0.06 -0.10 -0.11 -0.04 1.67 1.47 3nnkM1 ARG 74 HG3 0.04 0.08 -0.25 -0.04 1.67 1.49 3nnkM1 ARG 74 HD2 0.05 0.07 -0.07 -0.04 3.22 3.22 3nnkM1 ARG 74 HD3 0.06 0.03 -0.05 -0.04 3.22 3.22 3nnkM1 ALA 75 H 0.03 0.45 -0.36 -0.55 8.40 7.97 3nnkM1 ALA 75 HA -0.18 0.12 0.62 -0.75 4.34 4.14 3nnkM1 ALA 75 HB3 0.27 0.05 -0.13 -0.04 1.41 1.56 3nnkM1 GLY 76 H -0.01 0.31 -0.27 -0.55 8.43 7.91 3nnkM1 GLY 76 HA2 -0.06 0.09 0.48 -0.51 4.01 4.00 3nnkM1 GLY 76 HA3 -0.02 0.11 0.24 -0.51 4.01 3.83 3nnkM1 ILE 77 H -0.05 0.23 -0.15 -0.55 8.25 7.73 3nnkM1 ILE 77 HA -0.06 0.08 0.41 -0.75 4.18 3.85 3nnkM1 ILE 77 HB -0.03 0.07 0.09 -0.04 1.89 1.98 3nnkM1 ILE 77 HG12 0.17 -0.01 -0.03 -0.04 1.49 1.58 3nnkM1 ILE 77 HG13 0.04 0.20 0.05 -0.04 1.21 1.46 3nnkM1 ILE 77 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 3nnkM1 ILE 77 HD13 0.07 -0.04 -0.09 -0.04 0.88 0.77 3nnkM1 GLU 78 H -0.23 0.45 -0.27 -0.55 8.60 8.00 3nnkM1 GLU 78 HA -0.20 0.04 0.29 -0.75 4.29 3.66 3nnkM1 GLU 78 HB2 -0.22 0.08 0.11 -0.04 2.09 2.02 3nnkM1 GLU 78 HB3 -0.81 0.03 0.04 -0.04 1.99 1.21 3nnkM1 GLU 78 HG2 -0.19 0.01 -0.14 -0.04 2.34 1.98 3nnkM1 GLU 78 HG3 -0.11 0.01 -0.00 -0.04 2.34 2.20 3nnkM1 ALA 79 H -0.56 0.45 -0.40 -0.55 8.40 7.35 3nnkM1 ALA 79 HA -0.19 0.04 0.41 -0.75 4.34 3.85 3nnkM1 ALA 79 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 3nnkM1 ILE 80 H -0.18 0.44 -0.27 -0.55 8.25 7.69 3nnkM1 ILE 80 HA -0.12 0.03 0.35 -0.75 4.18 3.68 3nnkM1 ILE 80 HB -0.29 0.07 0.04 -0.04 1.89 1.67 3nnkM1 ILE 80 HG12 -0.08 -0.03 -0.08 -0.04 1.49 1.26 3nnkM1 ILE 80 HG13 -0.10 0.15 0.02 -0.04 1.21 1.24 3nnkM1 ILE 80 HG23 -0.18 -0.02 -0.17 -0.04 0.93 0.52 3nnkM1 ILE 80 HD13 0.05 -0.04 -0.18 -0.04 0.88 0.68 3nnkM1 LEU 81 H -0.22 0.49 -0.23 -0.55 8.37 7.86 3nnkM1 LEU 81 HA -0.17 0.04 0.35 -0.75 4.35 3.81 3nnkM1 LEU 81 HB2 -0.15 -0.01 0.02 -0.04 1.64 1.46 3nnkM1 LEU 81 HB3 -0.10 0.02 -0.13 -0.04 1.64 1.38 3nnkM1 LEU 81 HG -0.24 0.11 -0.17 -0.04 1.64 1.30 3nnkM1 LEU 81 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.62 3nnkM1 LEU 81 HD23 -0.43 -0.03 -0.17 -0.04 0.89 0.22 3nnkM1 VAL 82 H -0.10 0.75 0.01 -0.55 8.24 8.35 3nnkM1 VAL 82 HA 0.01 0.14 0.46 -0.75 4.13 3.99 3nnkM1 VAL 82 HB 0.06 0.02 -0.05 -0.04 2.12 2.10 3nnkM1 VAL 82 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 3nnkM1 VAL 82 HG23 0.02 0.10 -0.02 -0.04 0.95 1.02 3nnkM1 SER 83 H -0.05 0.38 -0.34 -0.55 8.46 7.91 3nnkM1 SER 83 HA -0.03 0.04 0.47 -0.75 4.49 4.21 3nnkM1 SER 83 HB2 -0.07 0.11 0.10 -0.04 3.95 4.05 3nnkM1 SER 83 HB3 -0.06 -0.13 0.07 -0.04 3.93 3.77 3nnkM1 ALA 84 H -0.06 0.25 -0.40 -0.55 8.40 7.65 3nnkM1 ALA 84 HA -0.03 0.11 0.75 -0.75 4.34 4.41 3nnkM1 ALA 84 HB3 -0.06 -0.04 0.00 -0.04 1.41 1.28 3nnkM1 ILE 85 H -0.02 0.38 -0.12 -0.55 8.25 7.94 3nnkM1 ILE 85 HA 0.00 0.05 0.67 -0.75 4.18 4.14 3nnkM1 ILE 85 HB -0.01 0.09 0.10 -0.04 1.89 2.03 3nnkM1 ILE 85 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.28 3nnkM1 ILE 85 HG13 -0.04 -0.09 -0.15 -0.04 1.21 0.89 3nnkM1 ILE 85 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 3nnkM1 ILE 85 HD13 -0.04 -0.05 -0.09 -0.04 0.88 0.66 3nnkM1 ARG 86 H 0.02 0.10 0.15 -0.55 8.46 8.18 3nnkM1 ARG 86 HA 0.10 0.20 0.78 -0.75 4.34 4.66 3nnkM1 ARG 86 HB2 0.03 -0.09 0.09 -0.04 1.90 1.90 3nnkM1 ARG 86 HB3 0.06 0.06 0.03 -0.04 1.80 1.91 3nnkM1 ARG 86 HG2 0.03 -0.09 0.02 -0.04 1.67 1.59 3nnkM1 ARG 86 HG3 0.04 0.12 -0.07 -0.04 1.67 1.72 3nnkM1 ARG 86 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3nnkM1 ARG 86 HD3 0.01 0.09 -0.16 -0.04 3.22 3.12 3nnkM1 PRO 87 HA -0.00 0.23 0.46 -0.51 4.44 4.61 3nnkM1 PRO 87 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.26 3nnkM1 PRO 87 HB3 -0.07 0.02 0.15 -0.04 2.02 2.08 3nnkM1 PRO 87 HG2 0.10 -0.04 0.13 -0.04 2.03 2.17 3nnkM1 PRO 87 HG3 -0.14 0.00 0.11 -0.04 2.03 1.96 3nnkM1 PRO 87 HD2 0.22 0.06 0.27 -0.04 3.68 4.19 3nnkM1 PRO 87 HD3 0.12 0.24 0.17 -0.04 3.65 4.14 3nnkM1 GLY 88 H 0.00 0.57 0.34 -0.55 8.43 8.79 3nnkM1 GLY 88 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 3nnkM1 GLY 88 HA3 0.01 0.11 0.72 -0.51 4.01 4.35 3nnkM1 ASP 89 H 0.02 0.59 -0.18 -0.55 8.40 8.28 3nnkM1 ASP 89 HA 0.02 -0.00 0.46 -0.75 4.63 4.35 3nnkM1 ASP 89 HB2 0.02 0.10 0.15 -0.04 2.71 2.93 3nnkM1 ASP 89 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 3nnkM1 LYS 90 H 0.03 0.11 0.28 -0.55 8.42 8.28 3nnkM1 LYS 90 HA 0.10 0.28 0.78 -0.75 4.32 4.72 3nnkM1 LYS 90 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 3nnkM1 LYS 90 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.71 3nnkM1 LYS 90 HG2 0.17 -0.04 0.05 -0.04 1.46 1.60 3nnkM1 LYS 90 HG3 0.05 0.01 0.11 -0.04 1.46 1.59 3nnkM1 LYS 90 HD2 -0.12 0.08 -0.02 -0.04 1.69 1.60 3nnkM1 LYS 90 HD3 0.07 -0.10 0.03 -0.04 1.68 1.65 3nnkM1 LYS 90 HE2 0.01 -0.13 0.08 -0.04 2.99 2.91 3nnkM1 LYS 90 HE3 -0.02 0.09 0.11 -0.04 2.99 3.13 3nnkM1 VAL 91 H 0.14 0.47 0.35 -0.55 8.24 8.65 3nnkM1 VAL 91 HA 0.04 0.09 0.98 -0.75 4.13 4.48 3nnkM1 VAL 91 HB 0.04 0.10 -0.06 -0.04 2.12 2.16 3nnkM1 VAL 91 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 3nnkM1 VAL 91 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 3nnkM1 LEU 92 H 0.04 0.73 0.34 -0.55 8.37 8.93 3nnkM1 LEU 92 HA 0.06 0.29 1.03 -0.75 4.35 4.98 3nnkM1 LEU 92 HB2 -0.02 0.03 -0.09 -0.04 1.64 1.52 3nnkM1 LEU 92 HB3 -0.00 0.02 0.18 -0.04 1.64 1.80 3nnkM1 LEU 92 HG -0.05 -0.07 -0.32 -0.04 1.64 1.17 3nnkM1 LEU 92 HD13 -0.01 0.01 -0.25 -0.04 0.93 0.65 3nnkM1 LEU 92 HD23 -0.06 0.00 -0.19 -0.04 0.89 0.60 3nnkM1 VAL 93 H 0.04 0.77 0.29 -0.55 8.24 8.78 3nnkM1 VAL 93 HA 0.02 0.39 1.04 -0.75 4.13 4.83 3nnkM1 VAL 93 HB 0.02 -0.05 0.14 -0.04 2.12 2.19 3nnkM1 VAL 93 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 3nnkM1 VAL 93 HG23 0.04 0.01 -0.23 -0.04 0.95 0.72 3nnkM1 PRO 94 HA -0.34 0.07 0.76 -0.51 4.44 4.42 3nnkM1 PRO 94 HB2 -0.98 -0.03 0.04 -0.04 2.28 1.26 3nnkM1 PRO 94 HB3 -1.26 -0.00 -0.01 -0.04 2.02 0.71 3nnkM1 PRO 94 HG2 -0.20 0.01 -0.01 -0.04 2.03 1.79 3nnkM1 PRO 94 HG3 -0.25 0.04 -0.07 -0.04 2.03 1.70 3nnkM1 PRO 94 HD2 -0.03 0.22 0.16 -0.04 3.68 3.98 3nnkM1 PRO 94 HD3 -0.05 0.25 -0.11 -0.04 3.65 3.70 3nnkM1 VAL 95 H 0.19 0.80 0.34 -0.55 8.24 9.02 3nnkM1 VAL 95 HA 0.08 -0.04 0.68 -0.75 4.13 4.10 3nnkM1 VAL 95 HB 0.12 0.10 0.16 -0.04 2.12 2.47 3nnkM1 VAL 95 HG13 -0.22 -0.06 -0.12 -0.04 0.97 0.53 3nnkM1 VAL 95 HG23 -0.04 0.06 -0.11 -0.04 0.95 0.82 3nnkM1 PHE 96 H -0.02 0.06 0.19 -0.55 8.34 8.02 3nnkM1 PHE 96 HA 0.19 0.38 0.76 -0.75 4.62 5.19 3nnkM1 PHE 96 HB2 0.04 0.21 0.11 -0.04 3.15 3.47 3nnkM1 PHE 96 HB3 0.29 -0.04 -0.16 -0.04 3.06 3.12 3nnkM1 PHE 96 HD2 0.11 0.09 -0.03 -0.04 7.28 7.41 3nnkM1 PHE 96 HE2 0.03 0.07 0.00 -0.04 7.38 7.44 3nnkM1 PHE 96 HZ 0.02 0.16 -0.23 -0.04 7.32 7.22 3nnkM1 GLY 97 H -0.22 0.15 0.11 -0.55 8.43 7.93 3nnkM1 GLY 97 HA2 -1.80 0.21 0.31 -0.51 4.01 2.22 3nnkM1 GLY 97 HA3 -0.80 0.00 0.39 -0.51 4.01 3.10 3nnkM1 ARG 98 H -0.72 0.22 0.11 -0.55 8.46 7.53 3nnkM1 ARG 98 HA 0.29 0.16 0.40 -0.75 4.34 4.44 3nnkM1 ARG 98 HB2 0.00 0.12 0.11 -0.04 1.90 2.10 3nnkM1 ARG 98 HB3 -0.25 -0.09 0.13 -0.04 1.80 1.55 3nnkM1 ARG 98 HG2 -0.13 0.02 -0.00 -0.04 1.67 1.51 3nnkM1 ARG 98 HG3 -0.13 0.07 -0.02 -0.04 1.67 1.55 3nnkM1 ARG 98 HD2 -1.07 -0.02 -0.09 -0.04 3.22 2.00 3nnkM1 ARG 98 HD3 -1.06 -0.07 -0.55 -0.04 3.22 1.50 3nnkM1 PHE 99 H -0.04 0.07 -0.15 -0.55 8.34 7.67 3nnkM1 PHE 99 HA -0.02 0.11 0.47 -0.75 4.62 4.43 3nnkM1 PHE 99 HB2 -0.15 -0.02 0.04 -0.04 3.15 2.97 3nnkM1 PHE 99 HB3 -0.06 0.07 0.04 -0.04 3.06 3.07 3nnkM1 PHE 99 HD2 -0.05 -0.09 0.03 -0.04 7.28 7.13 3nnkM1 PHE 99 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 3nnkM1 PHE 99 HZ 0.02 0.10 -0.04 -0.04 7.32 7.36 3nnkM1 GLY 100 H -0.15 0.14 -0.38 -0.55 8.43 7.50 3nnkM1 GLY 100 HA2 -0.03 0.14 0.55 -0.51 4.01 4.16 3nnkM1 GLY 100 HA3 -0.14 0.02 0.29 -0.51 4.01 3.67 3nnkM1 HIS 101 H -0.01 0.32 -0.23 -0.55 8.41 7.94 3nnkM1 HIS 101 HA 0.04 0.12 0.52 -0.75 4.63 4.56 3nnkM1 HIS 101 HB2 0.01 0.21 0.15 -0.04 3.26 3.58 3nnkM1 HIS 101 HB3 0.02 -0.00 0.02 -0.04 3.20 3.19 3nnkM1 HIS 101 HD2 0.27 -0.10 -0.06 -0.04 6.97 7.04 3nnkM1 HIS 101 HE1 0.10 0.05 -0.07 -0.04 7.75 7.79 3nnkM1 LEU 102 H 0.05 0.15 -0.17 -0.55 8.37 7.85 3nnkM1 LEU 102 HA 0.03 0.08 0.47 -0.75 4.35 4.18 3nnkM1 LEU 102 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.64 3nnkM1 LEU 102 HB3 0.16 0.13 0.13 -0.04 1.64 2.02 3nnkM1 LEU 102 HG 0.08 0.02 -0.21 -0.04 1.64 1.49 3nnkM1 LEU 102 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 3nnkM1 LEU 102 HD23 0.29 -0.02 -0.05 -0.04 0.89 1.08 3nnkM1 LEU 103 H 0.07 0.38 -0.27 -0.55 8.37 8.01 3nnkM1 LEU 103 HA 0.04 -0.00 0.34 -0.75 4.35 3.98 3nnkM1 LEU 103 HB2 0.05 0.18 0.02 -0.04 1.64 1.85 3nnkM1 LEU 103 HB3 0.07 0.04 -0.11 -0.04 1.64 1.59 3nnkM1 LEU 103 HG 0.11 0.12 0.01 -0.04 1.64 1.83 3nnkM1 LEU 103 HD13 0.14 0.01 -0.38 -0.04 0.93 0.65 3nnkM1 LEU 103 HD23 0.17 -0.03 -0.11 -0.04 0.89 0.87 3nnkM1 CYS 104 H 0.05 0.24 -0.43 -0.55 8.50 7.81 3nnkM1 CYS 104 HA 0.03 0.08 0.31 -0.75 4.58 4.24 3nnkM1 CYS 104 HB2 0.09 0.06 0.14 -0.04 2.97 3.21 3nnkM1 CYS 104 HB3 0.06 0.01 -0.06 -0.04 2.97 2.93 3nnkM1 GLU 105 H 0.05 0.49 -0.13 -0.55 8.60 8.45 3nnkM1 GLU 105 HA 0.02 0.08 0.45 -0.75 4.29 4.08 3nnkM1 GLU 105 HB2 0.02 0.08 0.15 -0.04 2.09 2.30 3nnkM1 GLU 105 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 3nnkM1 GLU 105 HG2 0.03 0.00 -0.00 -0.04 2.34 2.33 3nnkM1 GLU 105 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 3nnkM1 ILE 106 H 0.01 0.47 -0.21 -0.55 8.25 7.97 3nnkM1 ILE 106 HA -0.01 0.04 0.46 -0.75 4.18 3.92 3nnkM1 ILE 106 HB -0.02 0.07 0.05 -0.04 1.89 1.95 3nnkM1 ILE 106 HG12 -0.01 -0.04 -0.02 -0.04 1.49 1.38 3nnkM1 ILE 106 HG13 0.01 0.12 0.04 -0.04 1.21 1.34 3nnkM1 ILE 106 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3nnkM1 ILE 106 HD13 0.00 -0.05 -0.12 -0.04 0.88 0.67 3nnkM1 ALA 107 H -0.01 0.58 -0.13 -0.55 8.40 8.30 3nnkM1 ALA 107 HA -0.02 0.03 0.30 -0.75 4.34 3.90 3nnkM1 ALA 107 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.37 3nnkM1 ARG 108 H 0.00 0.34 -0.47 -0.55 8.46 7.79 3nnkM1 ARG 108 HA -0.01 0.13 0.51 -0.75 4.34 4.22 3nnkM1 ARG 108 HB2 0.00 0.14 0.12 -0.04 1.90 2.13 3nnkM1 ARG 108 HB3 0.00 0.06 0.10 -0.04 1.80 1.92 3nnkM1 ARG 108 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 3nnkM1 ARG 108 HG3 -0.01 0.05 0.06 -0.04 1.67 1.73 3nnkM1 ARG 108 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3nnkM1 ARG 108 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3nnkM1 ARG 109 H -0.00 0.46 -0.10 -0.55 8.46 8.27 3nnkM1 ARG 109 HA -0.01 0.01 0.47 -0.75 4.34 4.07 3nnkM1 ARG 109 HB2 0.01 0.10 0.10 -0.04 1.90 2.07 3nnkM1 ARG 109 HB3 0.01 -0.07 0.10 -0.04 1.80 1.80 3nnkM1 ARG 109 HG2 0.00 0.45 0.19 -0.04 1.67 2.27 3nnkM1 ARG 109 HG3 0.01 -0.13 0.02 -0.04 1.67 1.52 3nnkM1 ARG 109 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 3nnkM1 ARG 109 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 3nnkM1 CYS 110 H -0.01 0.29 -0.53 -0.55 8.50 7.71 3nnkM1 CYS 110 HA 0.02 0.06 0.55 -0.75 4.58 4.45 3nnkM1 CYS 110 HB2 -0.01 0.12 -0.02 -0.04 2.97 3.02 3nnkM1 CYS 110 HB3 0.01 0.10 0.03 -0.04 2.97 3.06 3nnkM1 ARG 111 H -0.02 0.41 -0.65 -0.55 8.46 7.64 3nnkM1 ARG 111 HA -0.02 0.09 0.29 -0.75 4.34 3.94 3nnkM1 ARG 111 HB2 -0.06 0.18 -0.02 -0.04 1.90 1.96 3nnkM1 ARG 111 HB3 -0.05 -0.11 0.22 -0.04 1.80 1.82 3nnkM1 ARG 111 HG2 -0.05 0.00 0.02 -0.04 1.67 1.60 3nnkM1 ARG 111 HG3 -0.08 0.09 -0.18 -0.04 1.67 1.46 3nnkM1 ARG 111 HD2 -0.09 -0.04 0.03 -0.04 3.22 3.07 3nnkM1 ARG 111 HD3 -0.10 -0.05 0.01 -0.04 3.22 3.03 3nnkM1 ALA 112 H -0.01 0.34 -0.12 -0.55 8.40 8.07 3nnkM1 ALA 112 HA 0.01 -0.00 0.65 -0.75 4.34 4.24 3nnkM1 ALA 112 HB3 0.01 0.05 -0.13 -0.04 1.41 1.30 3nnkM1 GLU 113 H 0.02 0.37 -0.07 -0.55 8.60 8.38 3nnkM1 GLU 113 HA -0.02 0.03 0.69 -0.75 4.29 4.23 3nnkM1 GLU 113 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 3nnkM1 GLU 113 HB3 0.07 0.02 0.07 -0.04 1.99 2.10 3nnkM1 GLU 113 HG2 -0.09 -0.02 -0.23 -0.04 2.34 1.96 3nnkM1 GLU 113 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.23 3nnkM1 VAL 114 H -0.06 0.16 0.10 -0.55 8.24 7.88 3nnkM1 VAL 114 HA 0.03 0.15 0.73 -0.75 4.13 4.29 3nnkM1 VAL 114 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 3nnkM1 VAL 114 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 3nnkM1 VAL 114 HG23 0.00 0.08 -0.24 -0.04 0.95 0.75 3nnkM1 HIS 115 H 0.15 0.78 0.41 -0.55 8.41 9.21 3nnkM1 HIS 115 HA 0.01 0.12 0.94 -0.75 4.63 4.95 3nnkM1 HIS 115 HB2 -0.00 0.10 0.14 -0.04 3.26 3.46 3nnkM1 HIS 115 HB3 0.00 -0.04 0.01 -0.04 3.20 3.13 3nnkM1 HIS 115 HD2 0.00 0.01 -0.12 -0.04 6.97 6.82 3nnkM1 HIS 115 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 3nnkM1 THR 116 H 0.08 0.24 0.20 -0.55 8.28 8.26 3nnkM1 THR 116 HA 0.05 0.22 1.06 -0.75 4.39 4.97 3nnkM1 THR 116 HB 0.07 0.03 0.04 -0.04 4.32 4.42 3nnkM1 THR 116 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.01 3nnkM1 ILE 117 H 0.06 0.40 0.31 -0.55 8.25 8.48 3nnkM1 ILE 117 HA 0.14 0.19 0.67 -0.75 4.18 4.43 3nnkM1 ILE 117 HB 0.36 -0.01 -0.02 -0.04 1.89 2.19 3nnkM1 ILE 117 HG12 -0.02 0.01 -0.19 -0.04 1.49 1.26 3nnkM1 ILE 117 HG13 -0.16 -0.12 0.04 -0.04 1.21 0.93 3nnkM1 ILE 117 HG23 0.09 0.03 -0.02 -0.04 0.93 0.99 3nnkM1 ILE 117 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.66 3nnkM1 GLU 118 H 0.21 0.24 0.13 -0.55 8.60 8.63 3nnkM1 GLU 118 HA 0.38 0.36 1.07 -0.75 4.29 5.35 3nnkM1 GLU 118 HB2 0.12 -0.03 0.01 -0.04 2.09 2.15 3nnkM1 GLU 118 HB3 0.12 0.01 -0.16 -0.04 1.99 1.92 3nnkM1 GLU 118 HG2 0.21 0.10 -0.01 -0.04 2.34 2.60 3nnkM1 GLU 118 HG3 0.15 -0.04 -0.27 -0.04 2.34 2.15 3nnkM1 VAL 119 H -0.08 0.40 0.17 -0.55 8.24 8.18 3nnkM1 VAL 119 HA -0.13 0.18 0.57 -0.75 4.13 4.00 3nnkM1 VAL 119 HB -0.25 0.03 -0.01 -0.04 2.12 1.85 3nnkM1 VAL 119 HG13 -0.83 0.01 -0.15 -0.04 0.97 -0.04 3nnkM1 VAL 119 HG23 -0.51 -0.01 -0.36 -0.04 0.95 0.04 3nnkM1 PRO 120 HA 0.20 0.06 0.37 -0.51 4.44 4.56 3nnkM1 PRO 120 HB2 0.10 0.15 -0.09 -0.04 2.28 2.40 3nnkM1 PRO 120 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 3nnkM1 PRO 120 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.98 3nnkM1 PRO 120 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 3nnkM1 PRO 120 HD2 -0.04 0.07 0.16 -0.04 3.68 3.83 3nnkM1 PRO 120 HD3 -0.00 0.17 0.07 -0.04 3.65 3.85 3nnkM1 TRP 121 H 0.41 0.11 0.13 -0.55 7.97 8.07 3nnkM1 TRP 121 HA 0.18 0.11 0.72 -0.75 4.62 4.88 3nnkM1 TRP 121 HB2 0.23 0.02 0.12 -0.04 3.23 3.56 3nnkM1 TRP 121 HB3 0.36 0.04 0.05 -0.04 3.23 3.65 3nnkM1 TRP 121 HD1 0.12 0.03 -0.22 -0.04 7.22 7.11 3nnkM1 TRP 121 HE1 0.12 0.01 -0.26 -0.04 10.20 10.03 3nnkM1 TRP 121 HE3 0.06 0.11 -0.05 -0.04 7.59 7.67 3nnkM1 TRP 121 HZ2 0.23 0.03 -0.26 -0.04 7.44 7.39 3nnkM1 TRP 121 HZ3 0.05 0.15 0.03 -0.04 7.13 7.31 3nnkM1 TRP 121 HH2 0.07 -0.02 -0.04 -0.04 7.19 7.17 3nnkM1 GLY 122 H -0.23 0.08 -0.02 -0.55 8.43 7.72 3nnkM1 GLY 122 HA2 0.23 0.09 0.56 -0.51 4.01 4.37 3nnkM1 GLY 122 HA3 -0.04 0.10 0.37 -0.51 4.01 3.93 3nnkM1 GLU 123 H 0.10 0.91 0.28 -0.55 8.60 9.35 3nnkM1 GLU 123 HA -0.03 0.08 0.85 -0.75 4.29 4.43 3nnkM1 GLU 123 HB2 -0.03 0.12 0.03 -0.04 2.09 2.17 3nnkM1 GLU 123 HB3 -0.09 -0.08 0.18 -0.04 1.99 1.96 3nnkM1 GLU 123 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.25 3nnkM1 GLU 123 HG3 -0.01 -0.05 -0.23 -0.04 2.34 2.00 3nnkM1 VAL 124 H -0.13 0.19 0.17 -0.55 8.24 7.92 3nnkM1 VAL 124 HA -0.33 0.16 0.78 -0.75 4.13 3.98 3nnkM1 VAL 124 HB -0.23 -0.01 -0.18 -0.04 2.12 1.66 3nnkM1 VAL 124 HG13 -0.48 0.02 -0.20 -0.04 0.97 0.28 3nnkM1 VAL 124 HG23 -0.45 0.03 -0.00 -0.04 0.95 0.49 3nnkM1 PHE 125 H -0.08 0.16 0.08 -0.55 8.34 7.95 3nnkM1 PHE 125 HA -0.08 0.07 0.67 -0.75 4.62 4.53 3nnkM1 PHE 125 HB2 -0.14 0.03 0.06 -0.04 3.15 3.05 3nnkM1 PHE 125 HB3 -0.07 0.03 -0.12 -0.04 3.06 2.86 3nnkM1 PHE 125 HD2 -0.05 -0.01 -0.14 -0.04 7.28 7.04 3nnkM1 PHE 125 HE2 0.17 -0.03 -0.65 -0.04 7.38 6.82 3nnkM1 PHE 125 HZ 0.11 0.25 -0.43 -0.04 7.32 7.21 3nnkM1 THR 126 H -0.00 0.13 0.19 -0.55 8.28 8.05 3nnkM1 THR 126 HA -0.05 0.22 0.68 -0.75 4.39 4.49 3nnkM1 THR 126 HB -0.01 0.01 0.20 -0.04 4.32 4.47 3nnkM1 THR 126 HG23 -0.01 -0.08 -0.03 -0.04 1.22 1.06 3nnkM1 PRO 127 HA -0.05 0.10 0.34 -0.51 4.44 4.32 3nnkM1 PRO 127 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 3nnkM1 PRO 127 HB3 -0.07 0.13 0.02 -0.04 2.02 2.06 3nnkM1 PRO 127 HG2 -0.06 0.06 0.07 -0.04 2.03 2.05 3nnkM1 PRO 127 HG3 -0.09 0.05 0.02 -0.04 2.03 1.97 3nnkM1 PRO 127 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 3nnkM1 PRO 127 HD3 -0.07 0.27 0.24 -0.04 3.65 4.05 3nnkM1 ASP 128 H -0.01 0.11 -0.26 -0.55 8.40 7.70 3nnkM1 ASP 128 HA 0.00 0.13 0.53 -0.75 4.63 4.54 3nnkM1 ASP 128 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.67 3nnkM1 ASP 128 HB3 0.00 0.06 -0.04 -0.04 2.70 2.68 3nnkM1 GLN 129 H 0.03 0.14 -0.20 -0.55 8.47 7.89 3nnkM1 GLN 129 HA 0.05 0.08 0.40 -0.75 4.36 4.13 3nnkM1 GLN 129 HB2 0.15 0.15 0.16 -0.04 2.15 2.57 3nnkM1 GLN 129 HB3 0.22 0.02 -0.04 -0.04 2.02 2.18 3nnkM1 GLN 129 HG2 0.04 0.06 0.05 -0.04 2.40 2.51 3nnkM1 GLN 129 HG3 0.02 -0.07 0.08 -0.04 2.39 2.38 3nnkM1 GLN 129 HE21 -0.09 0.05 0.04 -0.04 6.97 6.92 3nnkM1 GLN 129 HE22 -0.00 0.03 0.03 -0.04 7.69 7.70 3nnkM1 VAL 130 H 0.03 0.32 -0.25 -0.55 8.24 7.79 3nnkM1 VAL 130 HA -0.04 0.08 0.52 -0.75 4.13 3.94 3nnkM1 VAL 130 HB -0.10 0.02 -0.04 -0.04 2.12 1.96 3nnkM1 VAL 130 HG13 -0.16 0.00 -0.09 -0.04 0.97 0.67 3nnkM1 VAL 130 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.85 3nnkM1 GLU 131 H -0.02 0.41 -0.13 -0.55 8.60 8.32 3nnkM1 GLU 131 HA -0.02 0.05 0.40 -0.75 4.29 3.96 3nnkM1 GLU 131 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 3nnkM1 GLU 131 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 3nnkM1 GLU 131 HG2 0.08 0.01 -0.14 -0.04 2.34 2.24 3nnkM1 GLU 131 HG3 0.27 0.01 0.05 -0.04 2.34 2.62 3nnkM1 ASP 132 H -0.02 0.53 -0.27 -0.55 8.40 8.09 3nnkM1 ASP 132 HA -0.05 0.06 0.52 -0.75 4.63 4.40 3nnkM1 ASP 132 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 3nnkM1 ASP 132 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.59 3nnkM1 ALA 133 H -0.03 0.28 -0.28 -0.55 8.40 7.82 3nnkM1 ALA 133 HA -0.04 0.05 0.49 -0.75 4.34 4.07 3nnkM1 ALA 133 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 3nnkM1 VAL 134 H -0.10 0.60 -0.07 -0.55 8.24 8.13 3nnkM1 VAL 134 HA -0.12 0.02 0.40 -0.75 4.13 3.68 3nnkM1 VAL 134 HB -0.18 0.04 0.09 -0.04 2.12 2.03 3nnkM1 VAL 134 HG13 -0.14 0.02 -0.19 -0.04 0.97 0.62 3nnkM1 VAL 134 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.79 3nnkM1 LYS 135 H -0.27 0.45 -0.23 -0.55 8.42 7.82 3nnkM1 LYS 135 HA -0.38 0.05 0.40 -0.75 4.32 3.64 3nnkM1 LYS 135 HB2 -0.18 0.08 0.18 -0.04 1.87 1.91 3nnkM1 LYS 135 HB3 -0.15 -0.03 -0.05 -0.04 1.79 1.52 3nnkM1 LYS 135 HG2 -0.24 -0.03 0.03 -0.04 1.46 1.17 3nnkM1 LYS 135 HG3 -0.75 -0.01 0.04 -0.04 1.46 0.70 3nnkM1 LYS 135 HD2 -0.08 0.02 -0.07 -0.04 1.69 1.52 3nnkM1 LYS 135 HD3 -0.07 -0.04 -0.00 -0.04 1.68 1.53 3nnkM1 LYS 135 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3nnkM1 LYS 135 HE3 0.14 0.02 -0.02 -0.04 2.99 3.08 3nnkM1 ARG 136 H -0.12 0.23 -0.39 -0.55 8.46 7.62 3nnkM1 ARG 136 HA -0.07 0.03 0.42 -0.75 4.34 3.96 3nnkM1 ARG 136 HB2 -0.06 -0.00 0.24 -0.04 1.90 2.03 3nnkM1 ARG 136 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.65 3nnkM1 ARG 136 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3nnkM1 ARG 136 HG3 -0.05 0.10 0.03 -0.04 1.67 1.72 3nnkM1 ARG 136 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 3nnkM1 ARG 136 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 3nnkM1 ILE 137 H -0.14 0.60 0.08 -0.55 8.25 8.24 3nnkM1 ILE 137 HA -0.21 0.10 0.48 -0.75 4.18 3.80 3nnkM1 ILE 137 HB -1.08 -0.03 0.02 -0.04 1.89 0.76 3nnkM1 ILE 137 HG12 -0.27 0.08 -0.66 -0.04 1.49 0.60 3nnkM1 ILE 137 HG13 -0.49 -0.07 -0.20 -0.04 1.21 0.40 3nnkM1 ILE 137 HG23 -0.13 0.00 -0.01 -0.04 0.93 0.75 3nnkM1 ILE 137 HD13 -0.11 0.02 -0.16 -0.04 0.88 0.60 3nnkM1 ARG 138 H -0.15 0.31 -0.23 -0.55 8.46 7.83 3nnkM1 ARG 138 HA -0.10 0.17 0.33 -0.75 4.34 3.98 3nnkM1 ARG 138 HB2 -0.08 0.02 -0.34 -0.04 1.90 1.46 3nnkM1 ARG 138 HB3 -0.06 -0.04 0.21 -0.04 1.80 1.88 3nnkM1 ARG 138 HG2 -0.03 -0.10 0.01 -0.04 1.67 1.51 3nnkM1 ARG 138 HG3 -0.04 0.07 0.00 -0.04 1.67 1.66 3nnkM1 ARG 138 HD2 -0.13 0.18 0.02 -0.04 3.22 3.25 3nnkM1 ARG 138 HD3 -0.06 -0.05 -0.00 -0.04 3.22 3.06 3nnkM1 PRO 139 HA -0.03 0.12 0.33 -0.51 4.44 4.35 3nnkM1 PRO 139 HB2 -0.00 0.00 -0.12 -0.04 2.28 2.12 3nnkM1 PRO 139 HB3 -0.05 -0.04 -0.30 -0.04 2.02 1.60 3nnkM1 PRO 139 HG2 -0.02 0.00 -0.28 -0.04 2.03 1.70 3nnkM1 PRO 139 HG3 -0.05 -0.06 -0.14 -0.04 2.03 1.74 3nnkM1 PRO 139 HD2 -0.06 0.14 0.06 -0.04 3.68 3.77 3nnkM1 PRO 139 HD3 -0.11 0.06 0.12 -0.04 3.65 3.68 3nnkM1 ARG 140 H 0.01 0.46 0.25 -0.55 8.46 8.63 3nnkM1 ARG 140 HA 0.02 0.22 0.86 -0.75 4.34 4.69 3nnkM1 ARG 140 HB2 0.02 -0.03 0.20 -0.04 1.90 2.05 3nnkM1 ARG 140 HB3 0.02 0.05 0.19 -0.04 1.80 2.02 3nnkM1 ARG 140 HG2 0.02 -0.08 -0.01 -0.04 1.67 1.56 3nnkM1 ARG 140 HG3 0.02 0.02 0.12 -0.04 1.67 1.79 3nnkM1 ARG 140 HD2 0.01 -0.05 0.08 -0.04 3.22 3.23 3nnkM1 ARG 140 HD3 0.01 0.07 0.01 -0.04 3.22 3.27 3nnkM1 LEU 141 H 0.03 0.25 0.25 -0.55 8.37 8.35 3nnkM1 LEU 141 HA 0.07 0.25 1.00 -0.75 4.35 4.91 3nnkM1 LEU 141 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 3nnkM1 LEU 141 HB3 0.05 -0.05 -0.17 -0.04 1.64 1.43 3nnkM1 LEU 141 HG -0.02 -0.01 -0.14 -0.04 1.64 1.43 3nnkM1 LEU 141 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 3nnkM1 LEU 141 HD23 0.01 0.04 -0.25 -0.04 0.89 0.66 3nnkM1 LEU 142 H 0.13 0.69 0.23 -0.55 8.37 8.87 3nnkM1 LEU 142 HA 0.06 0.18 0.91 -0.75 4.35 4.74 3nnkM1 LEU 142 HB2 0.03 0.02 0.01 -0.04 1.64 1.65 3nnkM1 LEU 142 HB3 0.18 -0.02 0.16 -0.04 1.64 1.92 3nnkM1 LEU 142 HG 0.16 -0.02 -0.25 -0.04 1.64 1.49 3nnkM1 LEU 142 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.80 3nnkM1 LEU 142 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 3nnkM1 LEU 143 H 0.09 0.82 0.18 -0.55 8.37 8.91 3nnkM1 LEU 143 HA 0.32 0.11 0.87 -0.75 4.35 4.90 3nnkM1 LEU 143 HB2 0.09 0.02 0.04 -0.04 1.64 1.75 3nnkM1 LEU 143 HB3 0.17 -0.07 -0.08 -0.04 1.64 1.62 3nnkM1 LEU 143 HG 0.05 0.02 -0.23 -0.04 1.64 1.44 3nnkM1 LEU 143 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3nnkM1 LEU 143 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.62 3nnkM1 THR 144 H 0.13 0.52 0.25 -0.55 8.28 8.63 3nnkM1 THR 144 HA 0.10 0.21 0.92 -0.75 4.39 4.86 3nnkM1 THR 144 HB 0.12 0.06 -0.02 -0.04 4.32 4.44 3nnkM1 THR 144 HG23 0.18 0.01 -0.17 -0.04 1.22 1.20 3nnkM1 VAL 145 H 0.19 0.27 0.17 -0.55 8.24 8.32 3nnkM1 VAL 145 HA -0.00 0.04 0.88 -0.75 4.13 4.29 3nnkM1 VAL 145 HB -0.05 0.01 -0.01 -0.04 2.12 2.03 3nnkM1 VAL 145 HG13 -0.04 -0.05 -0.35 -0.04 0.97 0.50 3nnkM1 VAL 145 HG23 0.02 -0.04 -0.24 -0.04 0.95 0.64 3nnkM1 GLN 146 H -0.00 0.56 0.14 -0.55 8.47 8.62 3nnkM1 GLN 146 HA 0.10 0.19 0.64 -0.75 4.36 4.53 3nnkM1 GLN 146 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.08 3nnkM1 GLN 146 HB3 0.03 -0.16 0.19 -0.04 2.02 2.04 3nnkM1 GLN 146 HG2 0.09 -0.01 -0.20 -0.04 2.40 2.24 3nnkM1 GLN 146 HG3 0.11 0.15 0.00 -0.04 2.39 2.61 3nnkM1 GLN 146 HE21 0.31 0.07 0.06 -0.04 6.97 7.38 3nnkM1 GLN 146 HE22 0.37 -0.03 -0.01 -0.04 7.69 7.98 3nnkM1 GLY 147 H 0.04 0.07 0.10 -0.55 8.43 8.09 3nnkM1 GLY 147 HA2 0.16 0.44 0.96 -0.51 4.01 5.06 3nnkM1 GLY 147 HA3 0.06 0.01 0.16 -0.51 4.01 3.73 3nnkM1 ASP 148 H 0.21 0.74 0.12 -0.55 8.40 8.92 3nnkM1 ASP 148 HA -0.06 0.08 0.87 -0.75 4.63 4.76 3nnkM1 ASP 148 HB2 -0.56 0.14 -0.08 -0.04 2.71 2.17 3nnkM1 ASP 148 HB3 -0.20 0.06 0.14 -0.04 2.70 2.65 3nnkM1 THR 149 H -0.03 0.25 0.06 -0.55 8.28 8.01 3nnkM1 THR 149 HA 0.06 0.13 0.27 -0.75 4.39 4.10 3nnkM1 THR 149 HB 0.12 0.09 -0.01 -0.04 4.32 4.48 3nnkM1 THR 149 HG23 0.01 0.07 -0.01 -0.04 1.22 1.25 3nnkM1 SER 150 H 0.12 -0.09 -0.34 -0.55 8.46 7.61 3nnkM1 SER 150 HA 0.07 0.19 0.40 -0.75 4.49 4.40 3nnkM1 SER 150 HB2 -0.14 0.11 0.13 -0.04 3.95 4.01 3nnkM1 SER 150 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 3nnkM1 THR 151 H -0.02 0.28 -0.18 -0.55 8.28 7.80 3nnkM1 THR 151 HA 0.26 0.25 0.88 -0.75 4.39 5.02 3nnkM1 THR 151 HB 0.25 0.00 0.16 -0.04 4.32 4.69 3nnkM1 THR 151 HG23 -0.36 -0.01 -0.02 -0.04 1.22 0.78 3nnkM1 THR 152 H 0.09 0.15 -0.04 -0.55 8.28 7.93 3nnkM1 THR 152 HA 0.10 -0.05 0.13 -0.75 4.39 3.81 3nnkM1 THR 152 HB 0.10 0.12 -0.09 -0.04 4.32 4.41 3nnkM1 THR 152 HG23 0.13 -0.03 -0.53 -0.04 1.22 0.75 3nnkM1 MET 153 H 0.16 0.01 -0.21 -0.55 8.47 7.89 3nnkM1 MET 153 HA 0.10 0.36 0.79 -0.75 4.52 5.01 3nnkM1 MET 153 HB2 0.34 -0.15 -0.04 -0.04 2.15 2.25 3nnkM1 MET 153 HB3 0.07 0.06 -0.16 -0.04 2.03 1.95 3nnkM1 MET 153 HG2 0.11 0.06 -0.28 -0.04 2.63 2.48 3nnkM1 MET 153 HG3 0.09 0.01 -0.28 -0.04 2.56 2.33 3nnkM1 MET 153 HE3 0.04 -0.03 -0.09 -0.04 2.10 1.98 3nnkM1 LEU 154 H 0.07 0.92 0.22 -0.55 8.37 9.05 3nnkM1 LEU 154 HA 0.10 0.10 0.86 -0.75 4.35 4.66 3nnkM1 LEU 154 HB2 0.07 -0.05 -0.28 -0.04 1.64 1.35 3nnkM1 LEU 154 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 3nnkM1 LEU 154 HG 0.07 -0.00 -0.12 -0.04 1.64 1.55 3nnkM1 LEU 154 HD13 0.07 0.04 -0.28 -0.04 0.93 0.71 3nnkM1 LEU 154 HD23 0.08 -0.01 -0.27 -0.04 0.89 0.65 3nnkM1 GLN 155 H 0.01 0.79 0.28 -0.55 8.47 9.01 3nnkM1 GLN 155 HA -0.31 0.06 0.65 -0.75 4.36 4.00 3nnkM1 GLN 155 HB2 -0.69 -0.09 0.14 -0.04 2.15 1.47 3nnkM1 GLN 155 HB3 -0.04 0.10 0.28 -0.04 2.02 2.32 3nnkM1 GLN 155 HG2 -0.06 -0.06 -0.00 -0.04 2.40 2.23 3nnkM1 GLN 155 HG3 -0.09 0.17 -0.25 -0.04 2.39 2.17 3nnkM1 GLN 155 HE21 -0.09 0.45 0.14 -0.04 6.97 7.43 3nnkM1 GLN 155 HE22 -0.12 0.24 0.06 -0.04 7.69 7.83 3nnkM1 PRO 156 HA -0.20 0.03 0.59 -0.51 4.44 4.34 3nnkM1 PRO 156 HB2 -0.19 -0.04 0.05 -0.04 2.28 2.07 3nnkM1 PRO 156 HB3 -0.18 -0.02 0.11 -0.04 2.02 1.88 3nnkM1 PRO 156 HG2 -0.29 0.01 0.09 -0.04 2.03 1.80 3nnkM1 PRO 156 HG3 -0.12 0.12 0.09 -0.04 2.03 2.08 3nnkM1 PRO 156 HD2 -0.28 0.07 0.26 -0.04 3.68 3.69 3nnkM1 PRO 156 HD3 -0.33 0.38 0.37 -0.04 3.65 4.03 3nnkM1 LEU 157 H -0.58 0.05 0.21 -0.55 8.37 7.51 3nnkM1 LEU 157 HA -0.02 0.23 0.80 -0.75 4.35 4.60 3nnkM1 LEU 157 HB2 -0.07 0.02 0.04 -0.04 1.64 1.59 3nnkM1 LEU 157 HB3 0.27 0.01 -0.07 -0.04 1.64 1.81 3nnkM1 LEU 157 HG 0.34 0.00 -0.10 -0.04 1.64 1.84 3nnkM1 LEU 157 HD13 0.07 0.13 -0.30 -0.04 0.93 0.78 3nnkM1 LEU 157 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 3nnkM1 ALA 158 H -1.04 0.04 0.13 -0.55 8.40 6.98 3nnkM1 ALA 158 HA -1.19 0.11 0.41 -0.75 4.34 2.91 3nnkM1 ALA 158 HB3 -0.75 0.03 0.09 -0.04 1.41 0.74 3nnkM1 GLU 159 H -0.28 0.10 -0.24 -0.55 8.60 7.63 3nnkM1 GLU 159 HA -0.12 0.18 0.61 -0.75 4.29 4.21 3nnkM1 GLU 159 HB2 -0.14 0.01 0.01 -0.04 2.09 1.93 3nnkM1 GLU 159 HB3 -0.09 0.02 0.12 -0.04 1.99 1.99 3nnkM1 GLU 159 HG2 -0.08 0.06 -0.00 -0.04 2.34 2.27 3nnkM1 GLU 159 HG3 -0.13 -0.07 -0.09 -0.04 2.34 2.01 3nnkM1 LEU 160 H -0.18 0.41 -0.52 -0.55 8.37 7.54 3nnkM1 LEU 160 HA -0.22 0.12 0.70 -0.75 4.35 4.20 3nnkM1 LEU 160 HB2 -0.15 0.11 0.09 -0.04 1.64 1.65 3nnkM1 LEU 160 HB3 -0.69 0.02 -0.03 -0.04 1.64 0.90 3nnkM1 LEU 160 HG -0.18 -0.04 -0.03 -0.04 1.64 1.35 3nnkM1 LEU 160 HD13 -0.12 0.00 -0.23 -0.04 0.93 0.53 3nnkM1 LEU 160 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 3nnkM1 GLY 161 H -0.09 0.27 -0.01 -0.55 8.43 8.05 3nnkM1 GLY 161 HA2 -0.21 0.06 0.50 -0.51 4.01 3.86 3nnkM1 GLY 161 HA3 0.11 0.43 0.30 -0.51 4.01 4.34 3nnkM1 GLU 162 H -0.05 0.16 -0.15 -0.55 8.60 8.02 3nnkM1 GLU 162 HA -0.03 0.09 0.43 -0.75 4.29 4.02 3nnkM1 GLU 162 HB2 -0.05 0.00 0.05 -0.04 2.09 2.05 3nnkM1 GLU 162 HB3 -0.06 0.04 -0.11 -0.04 1.99 1.82 3nnkM1 GLU 162 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 3nnkM1 GLU 162 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 3nnkM1 ILE 163 H -0.12 0.14 -0.48 -0.55 8.25 7.24 3nnkM1 ILE 163 HA -0.08 0.06 0.37 -0.75 4.18 3.77 3nnkM1 ILE 163 HB -0.11 0.13 0.06 -0.04 1.89 1.93 3nnkM1 ILE 163 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.41 3nnkM1 ILE 163 HG13 -0.08 0.04 0.07 -0.04 1.21 1.19 3nnkM1 ILE 163 HG23 0.13 -0.01 -0.10 -0.04 0.93 0.91 3nnkM1 ILE 163 HD13 -0.06 -0.04 0.06 -0.04 0.88 0.79 3nnkM1 CYS 164 H -0.16 0.36 -0.15 -0.55 8.50 8.01 3nnkM1 CYS 164 HA 0.01 0.01 0.36 -0.75 4.58 4.21 3nnkM1 CYS 164 HB2 -0.13 0.07 0.15 -0.04 2.97 3.03 3nnkM1 CYS 164 HB3 0.01 0.31 -0.04 -0.04 2.97 3.21 3nnkM1 ARG 165 H -0.04 0.53 -0.18 -0.55 8.46 8.22 3nnkM1 ARG 165 HA 0.00 0.03 0.50 -0.75 4.34 4.11 3nnkM1 ARG 165 HB2 0.01 0.01 0.11 -0.04 1.90 1.98 3nnkM1 ARG 165 HB3 -0.04 0.12 0.17 -0.04 1.80 2.01 3nnkM1 ARG 165 HG2 -0.03 0.03 -0.24 -0.04 1.67 1.39 3nnkM1 ARG 165 HG3 -0.00 -0.05 0.03 -0.04 1.67 1.61 3nnkM1 ARG 165 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3nnkM1 ARG 165 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 3nnkM1 ARG 166 H -0.12 0.42 -0.18 -0.55 8.46 8.03 3nnkM1 ARG 166 HA -0.17 -0.01 0.41 -0.75 4.34 3.83 3nnkM1 ARG 166 HB2 -0.32 0.09 0.23 -0.04 1.90 1.86 3nnkM1 ARG 166 HB3 -0.83 -0.01 -0.04 -0.04 1.80 0.88 3nnkM1 ARG 166 HG2 -0.20 -0.02 0.06 -0.04 1.67 1.46 3nnkM1 ARG 166 HG3 -0.17 0.00 0.03 -0.04 1.67 1.49 3nnkM1 ARG 166 HD2 -0.36 0.01 -0.02 -0.04 3.22 2.81 3nnkM1 ARG 166 HD3 -0.17 -0.06 -0.01 -0.04 3.22 2.95 3nnkM1 TYR 167 H -0.06 0.44 -0.14 -0.55 8.29 7.97 3nnkM1 TYR 167 HA -0.02 0.14 0.61 -0.75 4.56 4.54 3nnkM1 TYR 167 HB2 -0.04 -0.01 -0.01 -0.04 3.06 2.96 3nnkM1 TYR 167 HB3 -0.03 0.04 0.05 -0.04 2.98 3.01 3nnkM1 TYR 167 HD2 -0.04 0.04 -0.05 -0.04 7.15 7.06 3nnkM1 TYR 167 HE2 -0.03 -0.05 -0.03 -0.04 6.85 6.70 3nnkM1 ASP 168 H 0.01 0.23 -0.58 -0.55 8.40 7.52 3nnkM1 ASP 168 HA 0.03 0.01 0.31 -0.75 4.63 4.22 3nnkM1 ASP 168 HB2 0.03 -0.02 -0.13 -0.04 2.71 2.55 3nnkM1 ASP 168 HB3 0.04 0.11 0.10 -0.04 2.70 2.90 3nnkM1 ALA 169 H 0.05 0.52 0.02 -0.55 8.40 8.44 3nnkM1 ALA 169 HA 0.04 0.32 0.87 -0.75 4.34 4.82 3nnkM1 ALA 169 HB3 0.04 -0.04 -0.17 -0.04 1.41 1.20 3nnkM1 LEU 170 H 0.06 0.87 0.33 -0.55 8.37 9.08 3nnkM1 LEU 170 HA 0.10 0.05 0.73 -0.75 4.35 4.47 3nnkM1 LEU 170 HB2 0.06 0.08 0.17 -0.04 1.64 1.91 3nnkM1 LEU 170 HB3 0.07 -0.11 -0.04 -0.04 1.64 1.52 3nnkM1 LEU 170 HG 0.04 0.12 -0.02 -0.04 1.64 1.74 3nnkM1 LEU 170 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 3nnkM1 LEU 170 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 3nnkM1 PHE 171 H 0.22 0.17 0.21 -0.55 8.34 8.39 3nnkM1 PHE 171 HA 0.05 0.21 0.84 -0.75 4.62 4.96 3nnkM1 PHE 171 HB2 0.04 0.09 0.04 -0.04 3.15 3.28 3nnkM1 PHE 171 HB3 0.04 -0.01 0.26 -0.04 3.06 3.31 3nnkM1 PHE 171 HD2 0.05 0.12 -0.09 -0.04 7.28 7.32 3nnkM1 PHE 171 HE2 0.03 0.04 -0.09 -0.04 7.38 7.33 3nnkM1 PHE 171 HZ -0.01 -0.06 -0.08 -0.04 7.32 7.13 3nnkM1 TYR 172 H 0.27 0.64 0.37 -0.55 8.29 9.02 3nnkM1 TYR 172 HA -0.17 0.24 1.12 -0.75 4.56 4.99 3nnkM1 TYR 172 HB2 -0.04 -0.02 -0.04 -0.04 3.06 2.92 3nnkM1 TYR 172 HB3 -0.00 0.08 0.06 -0.04 2.98 3.08 3nnkM1 TYR 172 HD2 -0.05 -0.07 -0.17 -0.04 7.15 6.82 3nnkM1 TYR 172 HE2 -0.04 -0.05 -0.18 -0.04 6.85 6.53 3nnkM1 THR 173 H -0.73 0.56 0.36 -0.55 8.28 7.91 3nnkM1 THR 173 HA -0.60 0.30 0.79 -0.75 4.39 4.13 3nnkM1 THR 173 HB -0.46 0.06 -0.17 -0.04 4.32 3.72 3nnkM1 THR 173 HG23 -0.24 -0.01 -0.08 -0.04 1.22 0.86 3nnkM1 ASP 174 H -0.31 0.64 0.31 -0.55 8.40 8.49 3nnkM1 ASP 174 HA -0.15 0.17 0.96 -0.75 4.63 4.85 3nnkM1 ASP 174 HB2 0.09 0.11 0.11 -0.04 2.71 2.98 3nnkM1 ASP 174 HB3 -0.03 -0.08 0.31 -0.04 2.70 2.86 3nnkM1 ALA 175 H -0.06 0.78 0.30 -0.55 8.40 8.88 3nnkM1 ALA 175 HA -0.03 0.06 0.94 -0.75 4.34 4.56 3nnkM1 ALA 175 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 3nnkM1 THR 176 H -0.06 0.13 -0.05 -0.55 8.28 7.76 3nnkM1 THR 176 HA -0.02 -0.01 0.43 -0.75 4.39 4.03 3nnkM1 THR 176 HB -0.04 -0.04 0.01 -0.04 4.32 4.21 3nnkM1 THR 176 HG23 -0.03 -0.04 -0.12 -0.04 1.22 0.99 3nnkM1 ALA 177 H -0.09 0.04 -0.15 -0.55 8.40 7.65 3nnkM1 ALA 177 HA -0.04 0.24 0.51 -0.75 4.34 4.30 3nnkM1 ALA 177 HB3 -0.09 0.03 0.01 -0.04 1.41 1.32 3nnkM1 SER 178 H -0.03 0.10 -0.33 -0.55 8.46 7.66 3nnkM1 SER 178 HA -0.02 0.22 0.77 -0.75 4.49 4.70 3nnkM1 SER 178 HB2 0.03 0.09 -0.09 -0.04 3.95 3.94 3nnkM1 SER 178 HB3 0.02 -0.06 -0.12 -0.04 3.93 3.73 3nnkM1 LEU 179 H -0.03 0.42 0.14 -0.55 8.37 8.36 3nnkM1 LEU 179 HA -0.06 0.08 0.43 -0.75 4.35 4.04 3nnkM1 LEU 179 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 3nnkM1 LEU 179 HB3 -0.06 -0.00 0.13 -0.04 1.64 1.66 3nnkM1 LEU 179 HG -0.14 0.05 -0.25 -0.04 1.64 1.26 3nnkM1 LEU 179 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.62 3nnkM1 LEU 179 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.43 3nnkM1 GLY 180 H -0.09 0.23 0.15 -0.55 8.43 8.17 3nnkM1 GLY 180 HA2 -0.08 0.01 0.36 -0.51 4.01 3.79 3nnkM1 GLY 180 HA3 -0.09 0.15 0.54 -0.51 4.01 4.10 3nnkM1 GLY 181 H -0.22 0.34 -0.58 -0.55 8.43 7.42 3nnkM1 GLY 181 HA2 -0.81 0.19 0.71 -0.51 4.01 3.59 3nnkM1 GLY 181 HA3 -0.67 -0.03 0.28 -0.51 4.01 3.07 3nnkM1 ASN 182 H -0.09 0.28 0.03 -0.55 8.53 8.20 3nnkM1 ASN 182 HA 0.01 0.18 0.82 -0.75 4.76 5.02 3nnkM1 ASN 182 HB2 0.02 -0.03 -0.04 -0.04 2.88 2.79 3nnkM1 ASN 182 HB3 0.06 0.04 0.03 -0.04 2.79 2.88 3nnkM1 ASN 182 HD21 -0.01 -0.11 -0.09 -0.04 7.03 6.79 3nnkM1 ASN 182 HD22 -0.05 0.20 -0.02 -0.04 7.74 7.83 3nnkM1 PRO 183 HA -0.02 0.04 0.42 -0.51 4.44 4.36 3nnkM1 PRO 183 HB2 0.35 -0.04 0.02 -0.04 2.28 2.57 3nnkM1 PRO 183 HB3 0.13 0.01 0.04 -0.04 2.02 2.15 3nnkM1 PRO 183 HG2 0.13 0.05 0.07 -0.04 2.03 2.23 3nnkM1 PRO 183 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 3nnkM1 PRO 183 HD2 0.10 0.10 0.19 -0.04 3.68 4.03 3nnkM1 PRO 183 HD3 0.05 0.21 0.17 -0.04 3.65 4.04 3nnkM1 LEU 184 H -0.21 0.23 0.06 -0.55 8.37 7.90 3nnkM1 LEU 184 HA -0.53 0.01 0.47 -0.75 4.35 3.54 3nnkM1 LEU 184 HB2 -0.02 0.09 -0.15 -0.04 1.64 1.53 3nnkM1 LEU 184 HB3 -0.10 0.07 0.11 -0.04 1.64 1.68 3nnkM1 LEU 184 HG -0.11 0.01 -0.18 -0.04 1.64 1.32 3nnkM1 LEU 184 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 3nnkM1 LEU 184 HD23 0.10 -0.01 -0.03 -0.04 0.89 0.91 3nnkM1 GLU 185 H -2.61 0.13 -0.03 -0.55 8.60 5.55 3nnkM1 GLU 185 HA -0.51 0.32 0.98 -0.75 4.29 4.32 3nnkM1 GLU 185 HB2 -2.29 -0.03 0.18 -0.04 2.09 -0.10 3nnkM1 GLU 185 HB3 -0.58 -0.09 0.16 -0.04 1.99 1.43 3nnkM1 GLU 185 HG2 -0.70 -0.05 -0.09 -0.04 2.34 1.46 3nnkM1 GLU 185 HG3 -0.28 0.03 0.01 -0.04 2.34 2.06 3nnkM1 THR 186 H -0.23 0.68 0.05 -0.55 8.28 8.23 3nnkM1 THR 186 HA -0.10 -0.05 0.20 -0.75 4.39 3.70 3nnkM1 THR 186 HB -0.06 0.12 -0.09 -0.04 4.32 4.24 3nnkM1 THR 186 HG23 -0.12 -0.03 -0.26 -0.04 1.22 0.77 3nnkM1 ASP 187 H -0.10 0.42 0.01 -0.55 8.40 8.18 3nnkM1 ASP 187 HA -0.01 0.13 0.51 -0.75 4.63 4.51 3nnkM1 ASP 187 HB2 -0.05 0.08 0.14 -0.04 2.71 2.84 3nnkM1 ASP 187 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.66 3nnkM1 VAL 188 H -0.11 0.08 -0.08 -0.55 8.24 7.59 3nnkM1 VAL 188 HA 0.05 0.09 0.42 -0.75 4.13 3.94 3nnkM1 TRP 189 H 0.06 0.68 -0.14 -0.55 7.97 8.02 3nnkM1 TRP 189 HA 0.06 0.14 0.60 -0.75 4.62 4.67 3nnkM1 TRP 189 HB2 0.06 0.08 -0.05 -0.04 3.23 3.28 3nnkM1 TRP 189 HB3 0.15 0.01 -0.01 -0.04 3.23 3.34 3nnkM1 TRP 189 HD1 0.03 0.09 -0.24 -0.04 7.22 7.06 3nnkM1 TRP 189 HE1 0.02 0.06 -0.01 -0.04 10.20 10.22 3nnkM1 TRP 189 HE3 0.02 0.10 -0.14 -0.04 7.59 7.53 3nnkM1 TRP 189 HZ2 0.01 0.08 -0.05 -0.04 7.44 7.44 3nnkM1 TRP 189 HZ3 0.01 0.16 -0.02 -0.04 7.13 7.24 3nnkM1 TRP 189 HH2 0.01 0.22 -0.21 -0.04 7.19 7.17 3nnkM1 GLY 190 H 0.17 0.32 -0.67 -0.55 8.43 7.71 3nnkM1 GLY 190 HA2 0.12 0.07 0.27 -0.51 4.01 3.96 3nnkM1 GLY 190 HA3 0.18 -0.02 0.26 -0.51 4.01 3.92 3nnkM1 LEU 191 H 0.15 0.27 -0.20 -0.55 8.37 8.05 3nnkM1 LEU 191 HA 0.02 0.04 0.47 -0.75 4.35 4.13 3nnkM1 LEU 191 HB2 -0.05 0.12 0.10 -0.04 1.64 1.77 3nnkM1 LEU 191 HB3 -0.17 -0.04 -0.15 -0.04 1.64 1.25 3nnkM1 LEU 191 HG -0.07 0.04 -0.16 -0.04 1.64 1.41 3nnkM1 LEU 191 HD13 -0.04 -0.03 -0.15 -0.04 0.93 0.67 3nnkM1 LEU 191 HD23 -0.96 0.01 -0.18 -0.04 0.89 -0.28 3nnkM1 ASP 192 H 0.02 0.77 0.48 -0.55 8.40 9.12 3nnkM1 ASP 192 HA 0.02 0.02 0.86 -0.75 4.63 4.77 3nnkM1 ASP 192 HB2 0.08 0.07 0.12 -0.04 2.71 2.94 3nnkM1 ASP 192 HB3 0.05 -0.10 0.09 -0.04 2.70 2.69 3nnkM1 ALA 193 H -0.04 0.45 0.36 -0.55 8.40 8.63 3nnkM1 ALA 193 HA -0.06 0.38 0.86 -0.75 4.34 4.76 3nnkM1 ALA 193 HB3 0.12 -0.00 -0.01 -0.04 1.41 1.47 3nnkM1 VAL 194 H -0.19 0.53 0.31 -0.55 8.24 8.34 3nnkM1 VAL 194 HA -0.24 0.23 0.89 -0.75 4.13 4.26 3nnkM1 VAL 194 HB -0.61 -0.03 0.03 -0.04 2.12 1.47 3nnkM1 VAL 194 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 3nnkM1 VAL 194 HG23 -0.21 0.01 -0.22 -0.04 0.95 0.48 3nnkM1 SER 195 H -0.04 0.42 0.34 -0.55 8.46 8.63 3nnkM1 SER 195 HA 0.04 0.31 0.98 -0.75 4.49 5.06 3nnkM1 SER 195 HB2 0.06 -0.01 -0.07 -0.04 3.95 3.89 3nnkM1 SER 195 HB3 0.14 0.08 -0.14 -0.04 3.93 3.97 3nnkM1 ALA 196 H 0.07 0.50 0.23 -0.55 8.40 8.65 3nnkM1 ALA 196 HA 0.02 -0.10 0.72 -0.75 4.34 4.24 3nnkM1 ALA 196 HB3 0.08 0.04 -0.04 -0.04 1.41 1.45 3nnkM1 GLY 197 H -0.01 0.35 0.30 -0.55 8.43 8.53 3nnkM1 GLY 197 HA2 0.01 0.33 0.96 -0.51 4.01 4.79 3nnkM1 GLY 197 HA3 0.00 -0.13 0.40 -0.51 4.01 3.77 3nnkM1 MET 198 H 0.02 0.06 0.23 -0.55 8.47 8.24 3nnkM1 MET 198 HA 0.04 0.21 0.57 -0.75 4.52 4.59 3nnkM1 MET 198 HB2 0.04 0.18 -0.09 -0.04 2.15 2.24 3nnkM1 MET 198 HB3 0.05 -0.05 -0.01 -0.04 2.03 1.98 3nnkM1 MET 198 HG2 0.03 -0.03 0.17 -0.04 2.63 2.76 3nnkM1 MET 198 HG3 0.05 0.07 0.00 -0.04 2.56 2.64 3nnkM1 MET 198 HE3 0.13 0.02 -0.07 -0.04 2.10 2.13 3nnkM1 GLN 199 H 0.03 -0.05 -0.11 -0.55 8.47 7.79 3nnkM1 GLN 199 HA 0.04 0.50 0.05 -0.75 4.36 4.20 3nnkM1 GLN 199 HB2 0.04 0.06 0.13 -0.04 2.15 2.35 3nnkM1 GLN 199 HB3 0.04 -0.13 -0.20 -0.04 2.02 1.68 3nnkM1 GLN 199 HG2 0.04 0.10 0.07 -0.04 2.40 2.57 3nnkM1 GLN 199 HG3 0.05 0.04 0.06 -0.04 2.39 2.49 3nnkM1 GLN 199 HE21 0.04 -0.15 0.05 -0.04 6.97 6.86 3nnkM1 GLN 199 HE22 0.05 0.13 -0.02 -0.04 7.69 7.81 3nnkM1 CYS 201 HA 0.15 -0.22 0.23 -0.75 4.58 3.99 3nnkM1 CYS 201 HB2 -0.06 0.40 0.05 -0.04 2.97 3.32 3nnkM1 CYS 201 HB3 -0.12 -0.03 -0.03 -0.04 2.97 2.74 3nnkM1 LEU 202 H 0.03 0.20 0.18 -0.55 8.37 8.24 3nnkM1 LEU 202 HA 0.03 0.07 0.49 -0.75 4.35 4.20 3nnkM1 LEU 202 HB2 0.03 0.09 0.30 -0.04 1.64 2.03 3nnkM1 LEU 202 HB3 0.06 -0.10 0.02 -0.04 1.64 1.57 3nnkM1 LEU 202 HG 0.03 -0.03 -0.04 -0.04 1.64 1.56 3nnkM1 LEU 202 HD13 -0.03 0.01 -0.12 -0.04 0.93 0.74 3nnkM1 LEU 202 HD23 0.09 0.03 -0.03 -0.04 0.89 0.94 3nnkM1 GLY 203 H 0.05 0.34 0.13 -0.55 8.43 8.41 3nnkM1 GLY 203 HA2 0.05 0.10 0.31 -0.51 4.01 3.97 3nnkM1 GLY 203 HA3 0.07 -0.04 0.15 -0.51 4.01 3.68 3nnkM1 GLY 204 H 0.02 0.01 0.05 -0.55 8.43 7.96 3nnkM1 GLY 204 HA2 0.04 0.09 0.16 -0.51 4.01 3.79 3nnkM1 GLY 204 HA3 0.04 0.28 0.18 -0.51 4.01 4.01 3nnkM1 PRO 205 HA 0.04 0.16 0.75 -0.51 4.44 4.88 3nnkM1 PRO 205 HB2 0.03 0.13 -0.02 -0.04 2.28 2.38 3nnkM1 PRO 205 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3nnkM1 PRO 205 HG2 0.04 0.02 -0.03 -0.04 2.03 2.02 3nnkM1 PRO 205 HG3 0.03 0.09 -0.01 -0.04 2.03 2.09 3nnkM1 PRO 205 HD2 0.04 0.09 0.15 -0.04 3.68 3.91 3nnkM1 PRO 205 HD3 0.02 0.09 0.03 -0.04 3.65 3.74 3nnkM1 SER 206 H 0.04 0.17 0.11 -0.55 8.46 8.24 3nnkM1 SER 206 HA 0.04 -0.12 0.53 -0.75 4.49 4.19 3nnkM1 SER 206 HB2 0.04 -0.12 0.13 -0.04 3.95 3.96 3nnkM1 SER 206 HB3 0.04 0.04 0.15 -0.04 3.93 4.12 3nnkM1 GLY 207 H 0.05 -0.03 0.22 -0.55 8.43 8.12 3nnkM1 GLY 207 HA2 0.05 -0.05 0.16 -0.51 4.01 3.66 3nnkM1 GLY 207 HA3 0.05 0.25 0.66 -0.51 4.01 4.46 3nnkM1 THR 208 H 0.04 0.03 0.21 -0.55 8.28 8.02 3nnkM1 THR 208 HA 0.07 0.23 1.03 -0.75 4.39 4.96 3nnkM1 THR 208 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 3nnkM1 THR 208 HG23 0.04 0.02 -0.16 -0.04 1.22 1.08 3nnkM1 SER 209 H 0.03 0.61 0.28 -0.55 8.46 8.84 3nnkM1 SER 209 HA -0.00 0.28 1.00 -0.75 4.49 5.01 3nnkM1 SER 209 HB2 0.03 -0.03 -0.18 -0.04 3.95 3.72 3nnkM1 SER 209 HB3 0.02 -0.08 0.15 -0.04 3.93 3.97 3nnkM1 PRO 210 HA -0.21 0.27 0.80 -0.51 4.44 4.79 3nnkM1 PRO 210 HB2 -0.10 -0.03 -0.04 -0.04 2.28 2.07 3nnkM1 PRO 210 HB3 -0.86 0.10 -0.00 -0.04 2.02 1.22 3nnkM1 PRO 210 HG2 -0.19 0.07 -0.11 -0.04 2.03 1.76 3nnkM1 PRO 210 HG3 -0.42 0.04 -0.11 -0.04 2.03 1.50 3nnkM1 PRO 210 HD2 -0.04 -0.04 -0.36 -0.04 3.68 3.21 3nnkM1 PRO 210 HD3 -0.06 0.12 -0.30 -0.04 3.65 3.36 3nnkM1 ILE 211 H -0.11 0.74 0.41 -0.55 8.25 8.74 3nnkM1 ILE 211 HA -0.10 0.30 1.01 -0.75 4.18 4.64 3nnkM1 ILE 211 HB -0.11 0.04 0.10 -0.04 1.89 1.88 3nnkM1 ILE 211 HG12 -0.13 -0.02 -0.16 -0.04 1.49 1.14 3nnkM1 ILE 211 HG13 -0.16 -0.06 -0.22 -0.04 1.21 0.73 3nnkM1 ILE 211 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 3nnkM1 ILE 211 HD13 -0.11 -0.00 -0.19 -0.04 0.88 0.54 3nnkM1 THR 212 H -0.37 0.47 0.35 -0.55 8.28 8.18 3nnkM1 THR 212 HA -0.18 0.26 0.72 -0.75 4.39 4.43 3nnkM1 THR 212 HB -0.65 0.07 -0.13 -0.04 4.32 3.57 3nnkM1 THR 212 HG23 -0.77 -0.01 -0.15 -0.04 1.22 0.25 3nnkM1 LEU 213 H -0.03 0.57 0.18 -0.55 8.37 8.54 3nnkM1 LEU 213 HA -0.04 0.30 1.09 -0.75 4.35 4.95 3nnkM1 LEU 213 HB2 0.07 -0.03 0.08 -0.04 1.64 1.72 3nnkM1 LEU 213 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.60 3nnkM1 LEU 213 HG -0.06 -0.07 -0.34 -0.04 1.64 1.13 3nnkM1 LEU 213 HD13 -0.08 -0.00 -0.14 -0.04 0.93 0.67 3nnkM1 LEU 213 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.70 3nnkM1 SER 214 H -0.00 0.66 0.30 -0.55 8.46 8.88 3nnkM1 SER 214 HA 0.02 0.04 0.53 -0.75 4.49 4.33 3nnkM1 SER 214 HB2 0.03 -0.06 0.21 -0.04 3.95 4.09 3nnkM1 SER 214 HB3 0.01 0.29 0.25 -0.04 3.93 4.43 3nnkM1 ALA 215 H 0.04 0.18 0.19 -0.55 8.40 8.27 3nnkM1 ALA 215 HA 0.11 0.09 0.46 -0.75 4.34 4.25 3nnkM1 ALA 215 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 3nnkM1 ARG 216 H 0.04 0.08 -0.14 -0.55 8.46 7.88 3nnkM1 ARG 216 HA 0.03 0.12 0.45 -0.75 4.34 4.19 3nnkM1 ARG 216 HB2 0.03 0.01 0.08 -0.04 1.90 1.99 3nnkM1 ARG 216 HB3 0.04 -0.02 0.05 -0.04 1.80 1.82 3nnkM1 ARG 216 HG2 0.03 0.03 -0.15 -0.04 1.67 1.54 3nnkM1 ARG 216 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 3nnkM1 ARG 216 HD2 0.03 0.07 -0.03 -0.04 3.22 3.25 3nnkM1 ARG 216 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 3nnkM1 MET 217 H 0.03 0.07 -0.24 -0.55 8.47 7.78 3nnkM1 MET 217 HA 0.01 0.11 0.41 -0.75 4.52 4.30 3nnkM1 MET 217 HB2 0.02 -0.04 0.21 -0.04 2.15 2.30 3nnkM1 MET 217 HB3 -0.01 0.01 -0.05 -0.04 2.03 1.94 3nnkM1 MET 217 HG2 0.02 -0.07 -0.05 -0.04 2.63 2.49 3nnkM1 MET 217 HG3 0.01 0.08 -0.19 -0.04 2.56 2.41 3nnkM1 MET 217 HE3 -0.00 -0.00 -0.12 -0.04 2.10 1.93 3nnkM1 GLU 218 H 0.04 0.45 -0.16 -0.55 8.60 8.38 3nnkM1 GLU 218 HA -0.10 0.04 0.42 -0.75 4.29 3.90 3nnkM1 GLU 218 HB2 -0.23 -0.03 0.05 -0.04 2.09 1.84 3nnkM1 GLU 218 HB3 0.04 0.03 0.03 -0.04 1.99 2.05 3nnkM1 GLU 218 HG2 0.19 -0.01 0.07 -0.04 2.34 2.55 3nnkM1 GLU 218 HG3 0.07 0.10 -0.10 -0.04 2.34 2.36 3nnkM1 GLU 219 H 0.02 0.30 -0.41 -0.55 8.60 7.96 3nnkM1 GLU 219 HA -0.00 0.02 0.48 -0.75 4.29 4.03 3nnkM1 GLU 219 HB2 0.03 0.08 0.16 -0.04 2.09 2.31 3nnkM1 GLU 219 HB3 0.01 0.15 0.11 -0.04 1.99 2.23 3nnkM1 GLU 219 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3nnkM1 GLU 219 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 3nnkM1 ALA 220 H -0.01 0.36 -0.11 -0.55 8.40 8.10 3nnkM1 ALA 220 HA -0.01 0.04 0.45 -0.75 4.34 4.07 3nnkM1 ALA 220 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 3nnkM1 ILE 221 H -0.05 0.24 -0.35 -0.55 8.25 7.55 3nnkM1 ILE 221 HA -0.06 0.26 0.62 -0.75 4.18 4.25 3nnkM1 ILE 221 HB -0.12 0.02 0.06 -0.04 1.89 1.81 3nnkM1 ILE 221 HG12 -0.07 0.14 -0.12 -0.04 1.49 1.40 3nnkM1 ILE 221 HG13 -0.06 0.09 -0.06 -0.04 1.21 1.14 3nnkM1 ILE 221 HG23 -0.11 -0.04 -0.13 -0.04 0.93 0.61 3nnkM1 ILE 221 HD13 -0.09 -0.06 -0.19 -0.04 0.88 0.50 3nnkM1 ARG 222 H -0.06 0.64 -0.02 -0.55 8.46 8.46 3nnkM1 ARG 222 HA -0.07 -0.03 0.58 -0.75 4.34 4.06 3nnkM1 ARG 222 HB2 -0.04 0.16 0.23 -0.04 1.90 2.21 3nnkM1 ARG 222 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.73 3nnkM1 ARG 222 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.59 3nnkM1 ARG 222 HG3 -0.07 -0.05 0.08 -0.04 1.67 1.59 3nnkM1 ARG 222 HD2 -0.18 -0.09 -0.02 -0.04 3.22 2.89 3nnkM1 ARG 222 HD3 -0.13 0.13 -0.01 -0.04 3.22 3.17 3nnkM1 ARG 223 H -0.03 0.44 -0.32 -0.55 8.46 8.00 3nnkM1 ARG 223 HA -0.01 -0.04 0.57 -0.75 4.34 4.10 3nnkM1 ARG 223 HB2 -0.02 0.26 0.05 -0.04 1.90 2.15 3nnkM1 ARG 223 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.74 3nnkM1 ARG 223 HG2 -0.00 -0.10 0.06 -0.04 1.67 1.58 3nnkM1 ARG 223 HG3 -0.01 0.37 0.08 -0.04 1.67 2.08 3nnkM1 ARG 223 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 3nnkM1 ARG 223 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 3nnkM1 ARG 224 H -0.04 0.27 -0.70 -0.55 8.46 7.43 3nnkM1 ARG 224 HA -0.04 0.29 0.47 -0.75 4.34 4.30 3nnkM1 ARG 224 HB2 -0.06 0.07 0.07 -0.04 1.90 1.94 3nnkM1 ARG 224 HB3 -0.07 -0.10 0.05 -0.04 1.80 1.64 3nnkM1 ARG 224 HG2 -0.03 -0.09 -0.15 -0.04 1.67 1.37 3nnkM1 ARG 224 HG3 -0.04 0.08 0.05 -0.04 1.67 1.73 3nnkM1 ARG 224 HD2 -0.05 0.28 -0.07 -0.04 3.22 3.34 3nnkM1 ARG 224 HD3 -0.02 -0.13 -0.14 -0.04 3.22 2.88 3nnkM1 LYS 225 H -0.04 0.29 -0.31 -0.55 8.42 7.81 3nnkM1 LYS 225 HA -0.06 -0.13 0.22 -0.75 4.32 3.59 3nnkM1 LYS 225 HB2 -0.04 0.01 0.17 -0.04 1.87 1.96 3nnkM1 LYS 225 HB3 -0.02 0.09 0.10 -0.04 1.79 1.92 3nnkM1 LYS 225 HG2 -0.00 0.23 -0.10 -0.04 1.46 1.55 3nnkM1 LYS 225 HG3 -0.04 -0.15 -0.17 -0.04 1.46 1.06 3nnkM1 LYS 225 HD2 -0.01 -0.08 -0.07 -0.04 1.69 1.48 3nnkM1 LYS 225 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 3nnkM1 LYS 225 HE2 -0.00 0.08 0.03 -0.04 2.99 3.06 3nnkM1 LYS 225 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 3nnkM1 CYS 226 H -0.06 0.07 -0.01 -0.55 8.50 7.94 3nnkM1 CYS 226 HA -0.04 0.06 0.44 -0.75 4.58 4.29 3nnkM1 CYS 226 HB2 -0.06 0.27 -0.03 -0.04 2.97 3.10 3nnkM1 CYS 226 HB3 -0.07 -0.08 0.15 -0.04 2.97 2.93 3nnkM1 VAL 227 H -0.06 0.18 -0.04 -0.55 8.24 7.77 3nnkM1 VAL 227 HA -0.10 0.03 0.56 -0.75 4.13 3.87 3nnkM1 VAL 227 HB -0.25 0.01 0.01 -0.04 2.12 1.85 3nnkM1 VAL 227 HG13 -0.36 0.04 -0.21 -0.04 0.97 0.39 3nnkM1 VAL 227 HG23 -0.28 0.00 -0.08 -0.04 0.95 0.55 3nnkM1 GLU 228 H -0.04 0.11 0.13 -0.55 8.60 8.25 3nnkM1 GLU 228 HA -0.02 0.05 0.36 -0.75 4.29 3.93 3nnkM1 GLU 228 HB2 0.01 0.08 0.15 -0.04 2.09 2.29 3nnkM1 GLU 228 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 3nnkM1 GLU 228 HG2 -0.01 -0.10 0.03 -0.04 2.34 2.21 3nnkM1 GLU 228 HG3 -0.01 0.05 0.04 -0.04 2.34 2.39 3nnkM1 GLU 229 H -0.01 0.15 0.17 -0.55 8.60 8.36 3nnkM1 GLU 229 HA -0.00 0.13 0.36 -0.75 4.29 4.02 3nnkM1 GLU 229 HB2 -0.01 0.01 0.17 -0.04 2.09 2.23 3nnkM1 GLU 229 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.00 3nnkM1 GLU 229 HG2 0.00 0.03 -0.05 -0.04 2.34 2.27 3nnkM1 GLU 229 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 3nnkM1 GLY 230 H -0.01 0.04 -0.21 -0.55 8.43 7.70 3nnkM1 GLY 230 HA2 -0.00 0.09 0.35 -0.51 4.01 3.93 3nnkM1 GLY 230 HA3 -0.01 -0.00 0.27 -0.51 4.01 3.76 3nnkM1 ILE 231 H -0.01 0.40 -0.35 -0.55 8.25 7.73 3nnkM1 ILE 231 HA 0.01 0.19 0.78 -0.75 4.18 4.41 3nnkM1 ILE 231 HB 0.00 -0.07 0.09 -0.04 1.89 1.87 3nnkM1 ILE 231 HG12 -0.02 -0.13 -0.10 -0.04 1.49 1.20 3nnkM1 ILE 231 HG13 -0.05 0.05 -0.19 -0.04 1.21 0.97 3nnkM1 ILE 231 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 3nnkM1 ILE 231 HD13 0.00 0.04 -0.16 -0.04 0.88 0.72 3nnkM1 ARG 232 H 0.00 0.25 -0.15 -0.55 8.46 8.01 3nnkM1 ARG 232 HA 0.01 -0.03 0.57 -0.75 4.34 4.13 3nnkM1 ARG 232 HB2 -0.02 0.12 -0.30 -0.04 1.90 1.66 3nnkM1 ARG 232 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 3nnkM1 ARG 232 HG2 0.09 0.11 -0.14 -0.04 1.67 1.69 3nnkM1 ARG 232 HG3 0.03 -0.11 -0.03 -0.04 1.67 1.52 3nnkM1 ARG 232 HD2 -0.00 0.17 -0.07 -0.04 3.22 3.27 3nnkM1 ARG 232 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.06 3nnkM1 THR 233 H 0.65 0.10 0.18 -0.55 8.28 8.67 3nnkM1 THR 233 HA 0.06 0.26 0.81 -0.75 4.39 4.76 3nnkM1 THR 233 HB 0.01 -0.01 0.16 -0.04 4.32 4.43 3nnkM1 THR 233 HG23 0.11 0.06 -0.13 -0.04 1.22 1.22 3nnkM1 ASP 234 H 0.00 0.17 0.13 -0.55 8.40 8.16 3nnkM1 ASP 234 HA 0.01 0.16 0.45 -0.75 4.63 4.50 3nnkM1 ASP 234 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 3nnkM1 ASP 234 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 3nnkM1 ALA 235 H -0.10 -0.04 -0.42 -0.55 8.40 7.30 3nnkM1 ALA 235 HA -0.07 0.15 0.53 -0.75 4.34 4.20 3nnkM1 ALA 235 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.22 3nnkM1 HIS 236 H -0.03 0.38 -0.30 -0.55 8.41 7.91 3nnkM1 HIS 236 HA 0.00 0.12 0.82 -0.75 4.63 4.82 3nnkM1 HIS 236 HB2 0.00 0.11 0.13 -0.04 3.26 3.46 3nnkM1 HIS 236 HB3 -0.00 -0.03 -0.03 -0.04 3.20 3.10 3nnkM1 HIS 236 HD2 0.01 0.05 -0.03 -0.04 6.97 6.95 3nnkM1 HIS 236 HE1 0.01 0.13 0.03 -0.04 7.75 7.87 3nnkM1 ARG 237 H 0.08 0.23 0.14 -0.55 8.46 8.36 3nnkM1 ARG 237 HA 0.04 0.12 0.70 -0.75 4.34 4.44 3nnkM1 ARG 237 HB2 0.02 0.09 0.02 -0.04 1.90 1.99 3nnkM1 ARG 237 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 3nnkM1 ARG 237 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.53 3nnkM1 ARG 237 HG3 0.02 0.05 -0.05 -0.04 1.67 1.65 3nnkM1 ARG 237 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 3nnkM1 ARG 237 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 3nnkM1 ASP 238 H 0.01 0.06 0.10 -0.55 8.40 8.03 3nnkM1 ASP 238 HA -0.01 0.15 0.39 -0.75 4.63 4.40 3nnkM1 ASP 238 HB2 -0.00 -0.07 0.09 -0.04 2.71 2.68 3nnkM1 ASP 238 HB3 -0.02 0.23 0.12 -0.04 2.70 2.99 3nnkM1 GLY 239 H -0.02 0.49 0.07 -0.55 8.43 8.42 3nnkM1 GLY 239 HA2 -0.01 0.03 0.66 -0.51 4.01 4.19 3nnkM1 GLY 239 HA3 -0.02 0.05 0.14 -0.51 4.01 3.67 3nnkM1 ASP 240 H -0.01 0.05 0.22 -0.55 8.40 8.12 3nnkM1 ASP 240 HA -0.00 0.06 0.42 -0.75 4.63 4.35 3nnkM1 GLU 241 H -0.01 0.59 -0.09 -0.55 8.60 8.54 3nnkM1 GLU 241 HA -0.00 0.11 0.89 -0.75 4.29 4.54 3nnkM1 GLU 241 HB2 -0.01 0.06 -0.13 -0.04 2.09 1.97 3nnkM1 GLU 241 HB3 -0.00 0.00 0.03 -0.04 1.99 1.98 3nnkM1 GLU 241 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 3nnkM1 GLU 241 HG3 0.00 -0.08 -0.25 -0.04 2.34 1.97 3nnkM1 GLU 242 H 0.00 0.05 0.12 -0.55 8.60 8.22 3nnkM1 GLU 242 HA -0.03 0.01 0.35 -0.75 4.29 3.86 3nnkM1 GLU 242 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 3nnkM1 GLU 242 HB3 0.04 -0.04 0.13 -0.04 1.99 2.08 3nnkM1 GLU 242 HG2 0.04 -0.07 0.12 -0.04 2.34 2.39 3nnkM1 GLU 242 HG3 0.04 0.10 -0.04 -0.04 2.34 2.40 3nnkM1 MET 243 H -0.16 -0.02 0.14 -0.55 8.47 7.89 3nnkM1 MET 243 HA -0.14 0.31 0.42 -0.75 4.52 4.36 3nnkM1 MET 243 HB2 -0.17 -0.02 0.08 -0.04 2.15 2.00 3nnkM1 MET 243 HB3 -0.13 0.01 0.11 -0.04 2.03 1.97 3nnkM1 MET 243 HG2 -0.33 -0.05 0.03 -0.04 2.63 2.23 3nnkM1 MET 243 HG3 -0.61 0.01 -0.39 -0.04 2.56 1.53 3nnkM1 MET 243 HE3 -0.03 -0.01 -0.07 -0.04 2.10 1.95 3nnkM1 ILE 244 H -0.14 0.09 0.15 -0.55 8.25 7.80 3nnkM1 ILE 244 HA -0.10 0.25 0.63 -0.75 4.18 4.21 3nnkM1 ILE 244 HB -0.06 -0.12 0.14 -0.04 1.89 1.81 3nnkM1 ILE 244 HG12 -0.03 0.21 0.05 -0.04 1.49 1.67 3nnkM1 ILE 244 HG13 -0.07 0.09 0.01 -0.04 1.21 1.20 3nnkM1 ILE 244 HG23 0.03 0.02 -0.34 -0.04 0.93 0.60 3nnkM1 ILE 244 HD13 -0.06 -0.04 0.08 -0.04 0.88 0.81 3nnkM1 TYR 245 H 0.12 0.31 0.08 -0.55 8.29 8.26 3nnkM1 TYR 245 HA 0.02 0.06 0.37 -0.75 4.56 4.25 3nnkM1 TYR 245 HB2 0.02 0.07 0.20 -0.04 3.06 3.31 3nnkM1 TYR 245 HB3 0.02 -0.06 0.15 -0.04 2.98 3.06 3nnkM1 TYR 245 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 3nnkM1 TYR 245 HE2 0.00 -0.02 0.02 -0.04 6.85 6.82 3nnkM1 SER 246 H 0.04 0.65 -0.23 -0.55 8.46 8.38 3nnkM1 SER 246 HA 0.08 0.01 0.39 -0.75 4.49 4.22 3nnkM1 SER 246 HB2 0.18 0.31 0.03 -0.04 3.95 4.43 3nnkM1 SER 246 HB3 0.18 0.03 -0.32 -0.04 3.93 3.78 3nnkM1 ASN 247 H 0.04 0.17 0.13 -0.55 8.53 8.32 3nnkM1 ASN 247 HA 0.07 0.19 0.68 -0.75 4.76 4.95 3nnkM1 ASN 247 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 3nnkM1 ASN 247 HB3 0.02 -0.02 0.13 -0.04 2.79 2.88 3nnkM1 ASN 247 HD21 -0.10 0.09 -0.01 -0.04 7.03 6.96 3nnkM1 ASN 247 HD22 -0.03 -0.03 -0.10 -0.04 7.74 7.54 3nnkM1 TYR 248 H 0.04 0.06 0.02 -0.55 8.29 7.86 3nnkM1 TYR 248 HA -0.05 0.17 0.42 -0.75 4.56 4.35 3nnkM1 TYR 248 HB2 -0.27 -0.01 0.09 -0.04 3.06 2.82 3nnkM1 TYR 248 HB3 -0.70 0.00 -0.02 -0.04 2.98 2.23 3nnkM1 TYR 248 HD2 -0.74 -0.00 -0.08 -0.04 7.15 6.29 3nnkM1 TYR 248 HE2 -0.12 0.02 -0.01 -0.04 6.85 6.70 3nnkM1 PHE 249 H 0.07 0.02 -0.49 -0.55 8.34 7.38 3nnkM1 PHE 249 HA -0.05 0.22 0.71 -0.75 4.62 4.75 3nnkM1 PHE 249 HB2 0.05 0.03 -0.12 -0.04 3.15 3.06 3nnkM1 PHE 249 HB3 0.00 0.03 0.06 -0.04 3.06 3.11 3nnkM1 PHE 249 HD2 0.03 0.07 -0.13 -0.04 7.28 7.21 3nnkM1 PHE 249 HE2 0.12 -0.01 -0.13 -0.04 7.38 7.32 3nnkM1 PHE 249 HZ 0.12 -0.07 -0.06 -0.04 7.32 7.27 3nnkM1 ASP 250 H 0.05 0.23 -0.52 -0.55 8.40 7.61 3nnkM1 ASP 250 HA -0.02 0.14 0.63 -0.75 4.63 4.63 3nnkM1 ASP 250 HB2 0.00 0.35 0.23 -0.04 2.71 3.25 3nnkM1 ASP 250 HB3 -0.08 -0.02 0.23 -0.04 2.70 2.79 3nnkM1 LEU 251 H -0.05 0.42 0.13 -0.55 8.37 8.31 3nnkM1 LEU 251 HA -0.11 0.03 0.23 -0.75 4.35 3.75 3nnkM1 LEU 251 HB2 -0.09 0.09 0.01 -0.04 1.64 1.60 3nnkM1 LEU 251 HB3 -0.12 -0.02 -0.06 -0.04 1.64 1.39 3nnkM1 LEU 251 HG -0.05 0.22 -0.16 -0.04 1.64 1.61 3nnkM1 LEU 251 HD13 -0.09 -0.00 -0.23 -0.04 0.93 0.57 3nnkM1 LEU 251 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 3nnkM1 GLY 252 H -0.12 0.14 -0.34 -0.55 8.43 7.56 3nnkM1 GLY 252 HA2 -0.22 0.11 0.43 -0.51 4.01 3.82 3nnkM1 GLY 252 HA3 -0.14 0.12 0.19 -0.51 4.01 3.67 3nnkM1 MET 253 H -0.16 0.21 -0.16 -0.55 8.47 7.81 3nnkM1 MET 253 HA -0.10 0.04 0.43 -0.75 4.52 4.14 3nnkM1 MET 253 HB2 -0.33 0.18 0.12 -0.04 2.15 2.08 3nnkM1 MET 253 HB3 -0.19 -0.00 -0.02 -0.04 2.03 1.77 3nnkM1 MET 253 HG2 -0.07 -0.04 0.00 -0.04 2.63 2.49 3nnkM1 MET 253 HG3 -0.09 -0.01 0.00 -0.04 2.56 2.42 3nnkM1 MET 253 HE3 0.13 -0.00 0.02 -0.04 2.10 2.21 3nnkM1 VAL 254 H -0.23 0.38 -0.23 -0.55 8.24 7.61 3nnkM1 VAL 254 HA 0.17 0.04 0.46 -0.75 4.13 4.05 3nnkM1 VAL 254 HB -0.06 0.05 -0.00 -0.04 2.12 2.08 3nnkM1 VAL 254 HG13 0.24 -0.01 -0.12 -0.04 0.97 1.04 3nnkM1 VAL 254 HG23 -0.15 0.07 -0.14 -0.04 0.95 0.70 3nnkM1 MET 255 H -0.15 0.52 -0.29 -0.55 8.47 8.00 3nnkM1 MET 255 HA -0.04 0.02 0.38 -0.75 4.52 4.13 3nnkM1 MET 255 HB2 -0.49 0.19 0.19 -0.04 2.15 2.01 3nnkM1 MET 255 HB3 -1.33 -0.05 -0.05 -0.04 2.03 0.56 3nnkM1 MET 255 HG2 -0.62 -0.06 -0.03 -0.04 2.63 1.88 3nnkM1 MET 255 HG3 -0.38 0.17 0.02 -0.04 2.56 2.33 3nnkM1 MET 255 HE3 -0.33 0.02 -0.14 -0.04 2.10 1.61 3nnkM1 ASP 256 H -0.08 0.43 -0.18 -0.55 8.40 8.02 3nnkM1 ASP 256 HA 0.09 -0.01 0.38 -0.75 4.63 4.34 3nnkM1 ASP 256 HB2 0.04 0.14 0.09 -0.04 2.71 2.93 3nnkM1 ASP 256 HB3 0.08 -0.08 0.01 -0.04 2.70 2.67 3nnkM1 TYR 257 H 0.27 0.38 -0.35 -0.55 8.29 8.03 3nnkM1 TYR 257 HA 0.09 0.00 0.50 -0.75 4.56 4.39 3nnkM1 TYR 257 HB2 0.10 0.03 0.22 -0.04 3.06 3.37 3nnkM1 TYR 257 HB3 0.21 0.14 0.21 -0.04 2.98 3.50 3nnkM1 TYR 257 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 3nnkM1 TYR 257 HE2 -0.52 -0.07 -0.02 -0.04 6.85 6.20 3nnkM1 TRP 258 H 0.53 0.44 -0.05 -0.55 7.97 8.34 3nnkM1 TRP 258 HA -0.09 0.05 0.55 -0.75 4.62 4.37 3nnkM1 TRP 258 HB2 0.24 0.04 0.10 -0.04 3.23 3.57 3nnkM1 TRP 258 HB3 0.15 -0.01 0.08 -0.04 3.23 3.42 3nnkM1 TRP 258 HD1 0.15 0.39 0.09 -0.04 7.22 7.80 3nnkM1 TRP 258 HE1 0.21 -0.00 0.04 -0.04 10.20 10.41 3nnkM1 TRP 258 HE3 0.03 0.10 0.08 -0.04 7.59 7.76 3nnkM1 TRP 258 HZ2 0.08 -0.01 0.04 -0.04 7.44 7.50 3nnkM1 TRP 258 HZ3 0.05 0.13 0.16 -0.04 7.13 7.43 3nnkM1 TRP 258 HH2 0.05 -0.03 0.02 -0.04 7.19 7.18 3nnkM1 GLY 259 H 0.38 0.15 -0.44 -0.55 8.43 7.97 3nnkM1 GLY 259 HA2 0.33 0.12 0.60 -0.51 4.01 4.56 3nnkM1 GLY 259 HA3 0.53 -0.04 0.32 -0.51 4.01 4.32 3nnkM1 PRO 260 HA 0.08 0.12 0.37 -0.51 4.44 4.49 3nnkM1 PRO 260 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 3nnkM1 PRO 260 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 3nnkM1 PRO 260 HG2 0.14 -0.00 0.07 -0.04 2.03 2.20 3nnkM1 PRO 260 HG3 0.09 0.04 0.08 -0.04 2.03 2.19 3nnkM1 PRO 260 HD2 0.31 0.08 0.22 -0.04 3.68 4.25 3nnkM1 PRO 260 HD3 0.10 0.16 0.18 -0.04 3.65 4.06 3nnkM1 GLU 261 H 0.15 0.05 -0.27 -0.55 8.60 7.98 3nnkM1 GLU 261 HA 0.07 0.08 0.52 -0.75 4.29 4.20 3nnkM1 GLU 261 HB2 0.11 -0.04 0.06 -0.04 2.09 2.18 3nnkM1 GLU 261 HB3 0.13 0.04 0.04 -0.04 1.99 2.16 3nnkM1 GLU 261 HG2 0.10 0.02 -0.11 -0.04 2.34 2.31 3nnkM1 GLU 261 HG3 0.08 -0.00 0.03 -0.04 2.34 2.41 3nnkM1 ARG 262 H 0.15 0.35 -0.19 -0.55 8.46 8.20 3nnkM1 ARG 262 HA 0.20 0.32 0.39 -0.75 4.34 4.49 3nnkM1 ARG 262 HB2 -0.01 0.08 -0.07 -0.04 1.90 1.87 3nnkM1 ARG 262 HB3 0.27 -0.12 0.16 -0.04 1.80 2.08 3nnkM1 ARG 262 HG2 0.07 0.06 -0.25 -0.04 1.67 1.51 3nnkM1 ARG 262 HG3 0.06 -0.12 -0.06 -0.04 1.67 1.50 3nnkM1 ARG 262 HD2 0.11 -0.15 0.03 -0.04 3.22 3.18 3nnkM1 ARG 262 HD3 0.04 0.37 0.07 -0.04 3.22 3.66 3nnkM1 LEU 263 H 0.20 0.30 -0.37 -0.55 8.37 7.95 3nnkM1 LEU 263 HA 0.11 0.06 0.30 -0.75 4.35 4.07 3nnkM1 LEU 263 HB2 0.11 0.01 -0.12 -0.04 1.64 1.61 3nnkM1 LEU 263 HB3 0.13 -0.06 -0.19 -0.04 1.64 1.47 3nnkM1 LEU 263 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 3nnkM1 LEU 263 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.62 3nnkM1 LEU 263 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 3nnkM1 ASN 264 H 0.08 0.16 0.11 -0.55 8.53 8.34 3nnkM1 ASN 264 HA -0.07 0.08 0.36 -0.75 4.76 4.37 3nnkM1 ASN 264 HB2 0.13 0.07 0.15 -0.04 2.88 3.19 3nnkM1 ASN 264 HB3 0.02 -0.01 0.19 -0.04 2.79 2.95 3nnkM1 ASN 264 HD21 0.09 -0.07 -0.04 -0.04 7.03 6.97 3nnkM1 ASN 264 HD22 0.12 0.03 0.01 -0.04 7.74 7.86 3nnkM1 HIS 265 H -0.37 0.40 0.31 -0.55 8.41 8.21 3nnkM1 HIS 265 HA -0.09 0.07 0.56 -0.75 4.63 4.42 3nnkM1 HIS 265 HB2 -0.04 0.03 -0.08 -0.04 3.26 3.13 3nnkM1 HIS 265 HB3 -0.15 0.02 0.06 -0.04 3.20 3.10 3nnkM1 HIS 265 HD2 -0.03 -0.08 0.02 -0.04 6.97 6.84 3nnkM1 HIS 265 HE1 -0.33 0.09 -0.01 -0.04 7.75 7.46 3nnkM1 HIS 266 H -0.76 0.28 0.14 -0.55 8.41 7.52 3nnkM1 HIS 266 HA -0.22 0.10 0.37 -0.75 4.63 4.12 3nnkM1 HIS 266 HB2 -0.07 -0.02 0.06 -0.04 3.26 3.19 3nnkM1 HIS 266 HB3 -0.35 0.13 -0.16 -0.04 3.20 2.77 3nnkM1 HIS 266 HD2 0.06 0.16 -0.50 -0.04 6.97 6.64 3nnkM1 HIS 266 HE1 0.47 0.06 -0.02 -0.04 7.75 8.21 3nnkM1 THR 267 H -0.01 0.16 0.06 -0.55 8.28 7.94 3nnkM1 THR 267 HA -0.17 0.09 0.70 -0.75 4.39 4.25 3nnkM1 THR 267 HB -0.01 -0.02 0.15 -0.04 4.32 4.41 3nnkM1 THR 267 HG23 -0.06 0.03 -0.02 -0.04 1.22 1.13 3nnkM1 GLU 268 H -0.06 0.21 0.16 -0.55 8.60 8.35 3nnkM1 GLU 268 HA 0.21 -0.01 0.30 -0.75 4.29 4.04 3nnkM1 GLU 268 HB2 -0.07 0.10 0.11 -0.04 2.09 2.19 3nnkM1 GLU 268 HB3 -0.12 -0.00 0.02 -0.04 1.99 1.85 3nnkM1 GLU 268 HG2 -0.31 0.06 -0.05 -0.04 2.34 2.00 3nnkM1 GLU 268 HG3 0.02 -0.00 -0.21 -0.04 2.34 2.10 3nnkM1 ALA 269 H 0.17 0.11 0.11 -0.55 8.40 8.25 3nnkM1 ALA 269 HA 0.01 0.09 0.53 -0.75 4.34 4.23 3nnkM1 ALA 269 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 3nnkM1 THR 270 H -0.10 0.26 0.25 -0.55 8.28 8.14 3nnkM1 THR 270 HA -0.30 0.09 0.19 -0.75 4.39 3.62 3nnkM1 THR 270 HB -0.24 -0.06 0.17 -0.04 4.32 4.15 3nnkM1 THR 270 HG23 -0.54 -0.01 -0.04 -0.04 1.22 0.59 3nnkM1 THR 271 H -0.20 0.11 0.01 -0.55 8.28 7.65 3nnkM1 THR 271 HA -0.28 0.19 0.40 -0.75 4.39 3.94 3nnkM1 THR 271 HB -0.04 -0.09 0.06 -0.04 4.32 4.21 3nnkM1 THR 271 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 3nnkM1 ALA 272 H -0.06 0.06 -0.30 -0.55 8.40 7.56 3nnkM1 ALA 272 HA 0.03 0.07 0.40 -0.75 4.34 4.09 3nnkM1 ALA 272 HB3 0.04 0.02 -0.03 -0.04 1.41 1.41 3nnkM1 LEU 273 H -0.07 0.51 -0.27 -0.55 8.37 8.00 3nnkM1 LEU 273 HA 0.13 -0.02 0.48 -0.75 4.35 4.18 3nnkM1 LEU 273 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 3nnkM1 LEU 273 HB3 -0.12 0.19 0.09 -0.04 1.64 1.75 3nnkM1 LEU 273 HG 0.21 -0.08 -0.01 -0.04 1.64 1.72 3nnkM1 LEU 273 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 3nnkM1 LEU 273 HD23 0.17 0.00 -0.26 -0.04 0.89 0.77 3nnkM1 PHE 274 H -0.14 0.49 -0.09 -0.55 8.34 8.05 3nnkM1 PHE 274 HA -0.12 0.00 0.47 -0.75 4.62 4.23 3nnkM1 PHE 274 HB2 -0.03 0.16 0.12 -0.04 3.15 3.36 3nnkM1 PHE 274 HB3 -0.08 0.03 -0.02 -0.04 3.06 2.95 3nnkM1 PHE 274 HD2 -0.13 0.03 -0.04 -0.04 7.28 7.11 3nnkM1 PHE 274 HE2 -0.05 0.07 -0.16 -0.04 7.38 7.19 3nnkM1 PHE 274 HZ 0.03 -0.07 -0.05 -0.04 7.32 7.18 3nnkM1 GLY 275 H 0.11 0.47 -0.22 -0.55 8.43 8.25 3nnkM1 GLY 275 HA2 0.07 0.05 0.42 -0.51 4.01 4.04 3nnkM1 GLY 275 HA3 0.07 0.03 0.27 -0.51 4.01 3.88 3nnkM1 ALA 276 H 0.12 0.58 -0.11 -0.55 8.40 8.44 3nnkM1 ALA 276 HA 0.17 -0.00 0.41 -0.75 4.34 4.16 3nnkM1 ALA 276 HB3 0.17 -0.00 0.03 -0.04 1.41 1.57 3nnkM1 ARG 277 H 0.15 0.70 -0.11 -0.55 8.46 8.66 3nnkM1 ARG 277 HA 0.11 0.00 0.44 -0.75 4.34 4.14 3nnkM1 ARG 277 HB2 0.13 0.04 0.10 -0.04 1.90 2.13 3nnkM1 ARG 277 HB3 0.05 0.10 0.13 -0.04 1.80 2.03 3nnkM1 ARG 277 HG2 0.02 -0.03 -0.20 -0.04 1.67 1.42 3nnkM1 ARG 277 HG3 0.08 -0.04 -0.03 -0.04 1.67 1.65 3nnkM1 ARG 277 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 3nnkM1 ARG 277 HD3 -0.16 0.03 -0.03 -0.04 3.22 3.01 3nnkM1 GLU 278 H 0.05 0.48 -0.27 -0.55 8.60 8.30 3nnkM1 GLU 278 HA -0.02 0.02 0.42 -0.75 4.29 3.96 3nnkM1 GLU 278 HB2 0.02 0.17 0.20 -0.04 2.09 2.44 3nnkM1 GLU 278 HB3 -0.01 -0.08 -0.08 -0.04 1.99 1.77 3nnkM1 GLU 278 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 3nnkM1 GLU 278 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 3nnkM1 CYS 279 H 0.04 0.55 -0.05 -0.55 8.50 8.49 3nnkM1 CYS 279 HA 0.00 0.06 0.43 -0.75 4.58 4.32 3nnkM1 CYS 279 HB2 0.09 0.06 0.15 -0.04 2.97 3.23 3nnkM1 CYS 279 HB3 0.04 0.00 -0.05 -0.04 2.97 2.92 3nnkM1 ALA 280 H -0.10 0.48 -0.23 -0.55 8.40 8.00 3nnkM1 ALA 280 HA -0.26 0.02 0.41 -0.75 4.34 3.75 3nnkM1 ALA 280 HB3 -0.78 0.03 -0.02 -0.04 1.41 0.59 3nnkM1 ARG 281 H -0.08 0.47 -0.19 -0.55 8.46 8.10 3nnkM1 ARG 281 HA -0.06 0.01 0.52 -0.75 4.34 4.06 3nnkM1 ARG 281 HB2 -0.03 0.16 0.13 -0.04 1.90 2.12 3nnkM1 ARG 281 HB3 -0.03 0.04 0.11 -0.04 1.80 1.89 3nnkM1 ARG 281 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.54 3nnkM1 ARG 281 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.63 3nnkM1 ARG 281 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.13 3nnkM1 ARG 281 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 3nnkM1 LEU 282 H -0.04 0.74 -0.10 -0.55 8.37 8.43 3nnkM1 LEU 282 HA -0.01 0.00 0.49 -0.75 4.35 4.07 3nnkM1 LEU 282 HB2 -0.01 0.17 0.19 -0.04 1.64 1.96 3nnkM1 LEU 282 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 3nnkM1 LEU 282 HG -0.02 0.27 -0.01 -0.04 1.64 1.84 3nnkM1 LEU 282 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3nnkM1 LEU 282 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 3nnkM1 ILE 283 H -0.04 0.58 -0.01 -0.55 8.25 8.23 3nnkM1 ILE 283 HA 0.02 0.05 0.39 -0.75 4.18 3.88 3nnkM1 ILE 283 HB -0.08 0.06 0.17 -0.04 1.89 2.00 3nnkM1 ILE 283 HG12 0.02 -0.01 0.05 -0.04 1.49 1.52 3nnkM1 ILE 283 HG13 0.00 0.11 0.13 -0.04 1.21 1.41 3nnkM1 ILE 283 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 3nnkM1 ILE 283 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.74 3nnkM1 LEU 284 H -0.05 0.49 -0.26 -0.55 8.37 8.01 3nnkM1 LEU 284 HA -0.02 -0.09 0.42 -0.75 4.35 3.90 3nnkM1 LEU 284 HB2 -0.05 0.12 0.12 -0.04 1.64 1.79 3nnkM1 LEU 284 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.59 3nnkM1 LEU 284 HG -0.11 0.12 0.07 -0.04 1.64 1.67 3nnkM1 LEU 284 HD13 -0.09 0.02 0.05 -0.04 0.93 0.87 3nnkM1 LEU 284 HD23 -0.07 -0.04 -0.09 -0.04 0.89 0.65 3nnkM1 GLN 285 H -0.01 0.43 -0.22 -0.55 8.47 8.13 3nnkM1 GLN 285 HA 0.01 0.02 0.59 -0.75 4.36 4.23 3nnkM1 GLN 285 HB2 0.01 0.14 0.20 -0.04 2.15 2.45 3nnkM1 GLN 285 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 3nnkM1 GLN 285 HG2 0.00 -0.07 0.06 -0.04 2.40 2.35 3nnkM1 GLN 285 HG3 -0.01 0.17 0.11 -0.04 2.39 2.63 3nnkM1 GLN 285 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 3nnkM1 GLN 285 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 3nnkM1 GLU 286 H 0.03 0.45 -0.13 -0.55 8.60 8.41 3nnkM1 GLU 286 HA 0.05 0.01 0.54 -0.75 4.29 4.13 3nnkM1 GLU 286 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 3nnkM1 GLU 286 HB3 0.07 0.16 0.10 -0.04 1.99 2.28 3nnkM1 GLU 286 HG2 0.13 -0.04 -0.12 -0.04 2.34 2.27 3nnkM1 GLU 286 HG3 0.04 -0.05 0.03 -0.04 2.34 2.31 3nnkM1 GLY 287 H 0.06 0.26 -0.28 -0.55 8.43 7.92 3nnkM1 GLY 287 HA2 0.03 0.03 0.41 -0.51 4.01 3.98 3nnkM1 GLY 287 HA3 0.16 0.10 0.76 -0.51 4.01 4.52 3nnkM1 LEU 288 H -0.03 0.18 0.15 -0.55 8.37 8.12 3nnkM1 LEU 288 HA -0.01 0.14 0.31 -0.75 4.35 4.03 3nnkM1 LEU 288 HB2 -0.06 0.06 0.12 -0.04 1.64 1.72 3nnkM1 LEU 288 HB3 -0.07 -0.06 0.14 -0.04 1.64 1.62 3nnkM1 LEU 288 HG -0.06 -0.06 -0.10 -0.04 1.64 1.38 3nnkM1 LEU 288 HD13 -0.07 -0.00 0.08 -0.04 0.93 0.90 3nnkM1 LEU 288 HD23 -0.09 0.05 0.07 -0.04 0.89 0.88 3nnkM1 ASP 289 H -0.12 0.10 -0.09 -0.55 8.40 7.75 3nnkM1 ASP 289 HA -0.05 0.08 0.49 -0.75 4.63 4.39 3nnkM1 ASP 289 HB2 -0.30 0.02 0.05 -0.04 2.71 2.44 3nnkM1 ASP 289 HB3 -0.15 0.04 0.02 -0.04 2.70 2.58 3nnkM1 TYR 290 H -0.11 0.16 -0.28 -0.55 8.29 7.51 3nnkM1 TYR 290 HA 0.02 0.03 0.55 -0.75 4.56 4.40 3nnkM1 TYR 290 HB2 0.02 0.32 0.02 -0.04 3.06 3.38 3nnkM1 TYR 290 HB3 0.02 -0.04 0.03 -0.04 2.98 2.96 3nnkM1 TYR 290 HD2 0.01 0.27 0.19 -0.04 7.15 7.58 3nnkM1 TYR 290 HE2 0.00 -0.01 0.03 -0.04 6.85 6.84 3nnkM1 GLY 291 H 0.12 0.44 -0.20 -0.55 8.43 8.24 3nnkM1 GLY 291 HA2 0.16 0.04 0.49 -0.51 4.01 4.19 3nnkM1 GLY 291 HA3 0.13 0.10 0.31 -0.51 4.01 4.04 3nnkM1 ILE 292 H 0.07 0.30 -0.18 -0.55 8.25 7.89 3nnkM1 ILE 292 HA 0.08 0.14 0.56 -0.75 4.18 4.20 3nnkM1 ILE 292 HB 0.02 0.02 0.09 -0.04 1.89 1.98 3nnkM1 ILE 292 HG12 -0.04 -0.13 -0.64 -0.04 1.49 0.65 3nnkM1 ILE 292 HG13 -0.01 0.23 -0.12 -0.04 1.21 1.27 3nnkM1 ILE 292 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 3nnkM1 ILE 292 HD13 -0.03 -0.05 -0.27 -0.04 0.88 0.49 3nnkM1 ALA 293 H 0.09 0.46 -0.11 -0.55 8.40 8.28 3nnkM1 ALA 293 HA 0.06 0.02 0.55 -0.75 4.34 4.21 3nnkM1 ALA 293 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 3nnkM1 ARG 294 H 0.12 0.39 -0.30 -0.55 8.46 8.11 3nnkM1 ARG 294 HA -0.03 -0.00 0.50 -0.75 4.34 4.05 3nnkM1 ARG 294 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 3nnkM1 ARG 294 HB3 0.12 0.13 0.20 -0.04 1.80 2.21 3nnkM1 ARG 294 HG2 0.07 0.06 -0.18 -0.04 1.67 1.57 3nnkM1 ARG 294 HG3 0.25 -0.13 0.02 -0.04 1.67 1.77 3nnkM1 ARG 294 HD2 0.05 0.09 0.06 -0.04 3.22 3.37 3nnkM1 ARG 294 HD3 0.08 -0.08 0.03 -0.04 3.22 3.21 3nnkM1 HIS 295 H 0.25 0.45 -0.10 -0.55 8.41 8.46 3nnkM1 HIS 295 HA 0.11 0.04 0.43 -0.75 4.63 4.46 3nnkM1 HIS 295 HB2 0.05 0.15 0.30 -0.04 3.26 3.73 3nnkM1 HIS 295 HB3 0.05 -0.09 0.00 -0.04 3.20 3.13 3nnkM1 HIS 295 HD2 0.05 0.08 0.12 -0.04 6.97 7.18 3nnkM1 HIS 295 HE1 0.05 0.04 0.04 -0.04 7.75 7.83 3nnkM1 LYS 296 H 0.12 0.50 -0.20 -0.55 8.42 8.29 3nnkM1 LYS 296 HA 0.06 0.02 0.56 -0.75 4.32 4.21 3nnkM1 LYS 296 HB2 0.06 0.15 0.21 -0.04 1.87 2.24 3nnkM1 LYS 296 HB3 0.04 0.10 0.16 -0.04 1.79 2.04 3nnkM1 LYS 296 HG2 0.03 -0.05 0.02 -0.04 1.46 1.41 3nnkM1 LYS 296 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 3nnkM1 LYS 296 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 3nnkM1 LYS 296 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 3nnkM1 LYS 296 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 3nnkM1 LYS 296 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 3nnkM1 LEU 297 H -0.01 0.56 -0.14 -0.55 8.37 8.23 3nnkM1 LEU 297 HA 0.05 -0.02 0.33 -0.75 4.35 3.95 3nnkM1 LEU 297 HB2 -0.07 0.06 0.15 -0.04 1.64 1.74 3nnkM1 LEU 297 HB3 -0.30 0.14 0.24 -0.04 1.64 1.67 3nnkM1 LEU 297 HG -0.18 -0.05 -0.28 -0.04 1.64 1.09 3nnkM1 LEU 297 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.79 3nnkM1 LEU 297 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.67 3nnkM1 HIS 298 H -0.11 0.61 -0.09 -0.55 8.41 8.27 3nnkM1 HIS 298 HA 0.12 -0.01 0.46 -0.75 4.63 4.45 3nnkM1 HIS 298 HB2 0.00 0.14 -0.05 -0.04 3.26 3.31 3nnkM1 HIS 298 HB3 0.06 -0.04 -0.06 -0.04 3.20 3.12 3nnkM1 HIS 298 HD2 -0.05 0.16 -0.25 -0.04 6.97 6.78 3nnkM1 HIS 298 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.61 3nnkM1 GLY 299 H 0.07 0.46 -0.23 -0.55 8.43 8.18 3nnkM1 GLY 299 HA2 0.04 -0.02 0.59 -0.51 4.01 4.11 3nnkM1 GLY 299 HA3 0.05 0.40 0.46 -0.51 4.01 4.41 3nnkM1 ASP 300 H -0.04 0.75 0.02 -0.55 8.40 8.58 3nnkM1 ASP 300 HA -0.13 0.01 0.49 -0.75 4.63 4.25 3nnkM1 ASP 300 HB2 -0.18 0.15 0.13 -0.04 2.71 2.76 3nnkM1 ASP 300 HB3 -0.35 -0.09 0.03 -0.04 2.70 2.25 3nnkM1 ALA 301 H -0.20 0.40 -0.26 -0.55 8.40 7.80 3nnkM1 ALA 301 HA -0.42 0.03 0.49 -0.75 4.34 3.68 3nnkM1 ALA 301 HB3 -0.27 0.04 0.09 -0.04 1.41 1.23 3nnkM1 LEU 302 H -0.05 0.42 -0.32 -0.55 8.37 7.88 3nnkM1 LEU 302 HA -0.03 -0.01 0.48 -0.75 4.35 4.04 3nnkM1 LEU 302 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 3nnkM1 LEU 302 HB3 -0.01 0.23 0.14 -0.04 1.64 1.97 3nnkM1 LEU 302 HG 0.00 -0.07 -0.16 -0.04 1.64 1.37 3nnkM1 LEU 302 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3nnkM1 LEU 302 HD23 0.02 0.00 -0.13 -0.04 0.89 0.74 3nnkM1 VAL 303 H -0.07 0.50 -0.16 -0.55 8.24 7.96 3nnkM1 VAL 303 HA -0.01 0.02 0.41 -0.75 4.13 3.80 3nnkM1 VAL 303 HB -0.09 0.12 0.19 -0.04 2.12 2.30 3nnkM1 VAL 303 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.81 3nnkM1 VAL 303 HG23 -0.02 0.11 0.06 -0.04 0.95 1.06 3nnkM1 LYS 304 H -0.14 0.65 -0.05 -0.55 8.42 8.33 3nnkM1 LYS 304 HA -0.04 -0.02 0.33 -0.75 4.32 3.83 3nnkM1 LYS 304 HB2 -0.17 0.11 0.08 -0.04 1.87 1.85 3nnkM1 LYS 304 HB3 -0.05 -0.05 0.00 -0.04 1.79 1.65 3nnkM1 LYS 304 HG2 -0.07 -0.07 0.04 -0.04 1.46 1.32 3nnkM1 LYS 304 HG3 -0.16 0.07 0.08 -0.04 1.46 1.41 3nnkM1 LYS 304 HD2 -0.41 0.03 -0.03 -0.04 1.69 1.24 3nnkM1 LYS 304 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 3nnkM1 LYS 304 HE2 -0.06 -0.05 -0.00 -0.04 2.99 2.85 3nnkM1 LYS 304 HE3 -0.21 0.03 -0.01 -0.04 2.99 2.76 3nnkM1 GLY 305 H -0.05 0.37 -0.54 -0.55 8.43 7.66 3nnkM1 GLY 305 HA2 0.00 0.06 0.71 -0.51 4.01 4.27 3nnkM1 GLY 305 HA3 -0.02 0.08 0.30 -0.51 4.01 3.87 3nnkM1 ILE 306 H -0.00 0.63 0.02 -0.55 8.25 8.35 3nnkM1 ILE 306 HA 0.04 -0.02 0.46 -0.75 4.18 3.91 3nnkM1 ILE 306 HB 0.02 0.11 0.19 -0.04 1.89 2.17 3nnkM1 ILE 306 HG12 0.01 0.23 0.09 -0.04 1.49 1.77 3nnkM1 ILE 306 HG13 0.04 -0.04 -0.06 -0.04 1.21 1.10 3nnkM1 ILE 306 HG23 0.07 0.00 -0.15 -0.04 0.93 0.80 3nnkM1 ILE 306 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 3nnkM1 GLN 307 H 0.01 0.64 -0.07 -0.55 8.47 8.51 3nnkM1 GLN 307 HA 0.04 0.22 0.49 -0.75 4.36 4.36 3nnkM1 GLN 307 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 3nnkM1 GLN 307 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.91 3nnkM1 GLN 307 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 3nnkM1 GLN 307 HG3 0.01 0.10 0.02 -0.04 2.39 2.48 3nnkM1 GLN 307 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 3nnkM1 GLN 307 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 3nnkM1 ALA 308 H 0.02 0.36 -0.27 -0.55 8.40 7.96 3nnkM1 ALA 308 HA 0.03 0.04 0.42 -0.75 4.34 4.09 3nnkM1 ALA 308 HB3 0.03 0.00 0.03 -0.04 1.41 1.44 3nnkM1 MET 309 H 0.05 0.35 -0.54 -0.55 8.47 7.79 3nnkM1 MET 309 HA 0.08 -0.06 0.62 -0.75 4.52 4.40 3nnkM1 MET 309 HB2 0.06 0.15 0.15 -0.04 2.15 2.47 3nnkM1 MET 309 HB3 0.11 0.11 0.05 -0.04 2.03 2.25 3nnkM1 MET 309 HG2 0.18 0.04 0.10 -0.04 2.63 2.91 3nnkM1 MET 309 HG3 0.08 -0.14 0.08 -0.04 2.56 2.54 3nnkM1 MET 309 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 3nnkM1 GLY 310 H 0.07 0.41 -0.52 -0.55 8.43 7.84 3nnkM1 GLY 310 HA2 0.07 0.02 0.28 -0.51 4.01 3.87 3nnkM1 GLY 310 HA3 0.10 0.03 0.51 -0.51 4.01 4.14 3nnkM1 LEU 311 H 0.10 0.35 -0.02 -0.55 8.37 8.26 3nnkM1 LEU 311 HA 0.12 0.09 0.83 -0.75 4.35 4.63 3nnkM1 LEU 311 HB2 0.09 0.06 0.04 -0.04 1.64 1.79 3nnkM1 LEU 311 HB3 0.09 0.09 0.03 -0.04 1.64 1.80 3nnkM1 LEU 311 HG 0.16 0.00 -0.22 -0.04 1.64 1.55 3nnkM1 LEU 311 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.95 3nnkM1 LEU 311 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 3nnkM1 GLU 312 H 0.05 0.13 0.16 -0.55 8.60 8.39 3nnkM1 GLU 312 HA 0.04 0.06 0.56 -0.75 4.29 4.20 3nnkM1 GLU 312 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 3nnkM1 GLU 312 HB3 0.04 -0.00 0.11 -0.04 1.99 2.10 3nnkM1 GLU 312 HG2 0.04 -0.01 0.04 -0.04 2.34 2.36 3nnkM1 GLU 312 HG3 0.04 0.03 0.10 -0.04 2.34 2.48 3nnkM1 THR 313 H 0.05 0.15 0.21 -0.55 8.28 8.14 3nnkM1 THR 313 HA 0.09 0.21 1.05 -0.75 4.39 4.99 3nnkM1 THR 313 HB 0.06 0.08 0.10 -0.04 4.32 4.52 3nnkM1 THR 313 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 3nnkM1 PHE 314 H 0.20 0.63 0.24 -0.55 8.34 8.85 3nnkM1 PHE 314 HA 0.03 0.09 0.77 -0.75 4.62 4.75 3nnkM1 PHE 314 HB2 0.02 -0.02 -0.15 -0.04 3.15 2.96 3nnkM1 PHE 314 HB3 0.04 -0.05 0.03 -0.04 3.06 3.04 3nnkM1 PHE 314 HD2 0.05 0.06 -0.09 -0.04 7.28 7.26 3nnkM1 PHE 314 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.43 3nnkM1 PHE 314 HZ 0.27 -0.09 -0.46 -0.04 7.32 7.00 3nnkM1 GLY 315 H -0.70 0.05 0.16 -0.55 8.43 7.40 3nnkM1 GLY 315 HA2 -0.59 -0.08 0.41 -0.51 4.01 3.24 3nnkM1 GLY 315 HA3 -0.43 0.20 0.37 -0.51 4.01 3.64 3nnkM1 ASP 316 H -0.12 0.42 0.22 -0.55 8.40 8.37 3nnkM1 ASP 316 HA -0.06 0.05 0.60 -0.75 4.63 4.46 3nnkM1 ASP 316 HB2 -0.03 0.03 0.16 -0.04 2.71 2.83 3nnkM1 ASP 316 HB3 0.03 0.04 0.21 -0.04 2.70 2.93 3nnkM1 LEU 317 H -0.05 0.20 0.21 -0.55 8.37 8.19 3nnkM1 LEU 317 HA -0.02 0.16 0.35 -0.75 4.35 4.09 3nnkM1 LEU 317 HB2 -0.04 -0.05 0.08 -0.04 1.64 1.60 3nnkM1 LEU 317 HB3 -0.03 0.03 0.10 -0.04 1.64 1.70 3nnkM1 LEU 317 HG -0.03 0.12 0.02 -0.04 1.64 1.71 3nnkM1 LEU 317 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 3nnkM1 LEU 317 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 3nnkM1 LYS 318 H -0.11 -0.00 -0.30 -0.55 8.42 7.45 3nnkM1 LYS 318 HA -0.17 0.12 0.53 -0.75 4.32 4.05 3nnkM1 LYS 318 HB2 -0.35 -0.06 0.02 -0.04 1.87 1.45 3nnkM1 LYS 318 HB3 -0.59 0.03 -0.01 -0.04 1.79 1.17 3nnkM1 LYS 318 HG2 -0.14 0.05 0.04 -0.04 1.46 1.37 3nnkM1 LYS 318 HG3 -0.12 -0.05 0.03 -0.04 1.46 1.28 3nnkM1 LYS 318 HD2 -0.15 0.01 0.00 -0.04 1.69 1.50 3nnkM1 LYS 318 HD3 -0.08 0.01 0.01 -0.04 1.68 1.58 3nnkM1 LYS 318 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 3nnkM1 LYS 318 HE3 -0.08 -0.04 0.01 -0.04 2.99 2.85 3nnkM1 HIS 319 H -0.07 0.31 -0.28 -0.55 8.41 7.83 3nnkM1 HIS 319 HA -0.02 0.23 0.87 -0.75 4.63 4.96 3nnkM1 HIS 319 HB2 -0.05 -0.03 0.06 -0.04 3.26 3.20 3nnkM1 HIS 319 HB3 -0.06 0.20 0.23 -0.04 3.20 3.53 3nnkM1 HIS 319 HD2 -0.05 0.05 -0.01 -0.04 6.97 6.91 3nnkM1 HIS 319 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.57 3nnkM1 LYS 320 H 0.00 0.19 -0.28 -0.55 8.42 7.77 3nnkM1 LYS 320 HA 0.06 0.22 0.62 -0.75 4.32 4.47 3nnkM1 LYS 320 HB2 0.01 -0.09 0.13 -0.04 1.87 1.87 3nnkM1 LYS 320 HB3 0.02 0.00 -0.02 -0.04 1.79 1.75 3nnkM1 LYS 320 HG2 0.05 0.21 0.20 -0.04 1.46 1.87 3nnkM1 LYS 320 HG3 0.05 -0.03 0.13 -0.04 1.46 1.57 3nnkM1 LYS 320 HD2 0.04 -0.11 0.10 -0.04 1.69 1.67 3nnkM1 LYS 320 HD3 0.01 -0.08 0.04 -0.04 1.68 1.61 3nnkM1 LYS 320 HE2 0.04 0.31 0.06 -0.04 2.99 3.36 3nnkM1 LYS 320 HE3 0.02 -0.12 -0.02 -0.04 2.99 2.83 3nnkM1 MET 321 H 0.07 0.44 0.17 -0.55 8.47 8.60 3nnkM1 MET 321 HA 0.06 0.07 0.62 -0.75 4.52 4.51 3nnkM1 MET 321 HB2 0.07 0.07 0.00 -0.04 2.15 2.25 3nnkM1 MET 321 HB3 0.06 -0.16 -0.08 -0.04 2.03 1.80 3nnkM1 MET 321 HG2 0.06 0.02 -0.15 -0.04 2.63 2.51 3nnkM1 MET 321 HG3 0.08 0.05 -0.48 -0.04 2.56 2.16 3nnkM1 MET 321 HE3 0.07 -0.04 -0.62 -0.04 2.10 1.46 3nnkM1 ASN 322 H 0.05 0.14 0.09 -0.55 8.53 8.27 3nnkM1 ASN 322 HA 0.06 0.10 0.40 -0.75 4.76 4.56 3nnkM1 ASN 322 HB2 0.08 0.07 0.05 -0.04 2.88 3.04 3nnkM1 ASN 322 HB3 0.12 0.01 -0.42 -0.04 2.79 2.46 3nnkM1 ASN 322 HD21 0.05 -0.12 0.14 -0.04 7.03 7.06 3nnkM1 ASN 322 HD22 0.04 0.54 0.35 -0.04 7.74 8.63 3nnkM1 ASN 323 H 0.08 -0.07 -0.32 -0.55 8.53 7.67 3nnkM1 ASN 323 HA 0.14 0.34 0.70 -0.75 4.76 5.18 3nnkM1 ASN 323 HB2 0.17 -0.09 -0.08 -0.04 2.88 2.84 3nnkM1 ASN 323 HB3 0.30 0.05 -0.00 -0.04 2.79 3.10 3nnkM1 ASN 323 HD21 0.03 0.24 -0.00 -0.04 7.03 7.25 3nnkM1 ASN 323 HD22 0.07 -0.08 -0.12 -0.04 7.74 7.57 3nnkM1 VAL 324 H 0.07 0.26 -0.27 -0.55 8.24 7.75 3nnkM1 VAL 324 HA 0.06 0.23 0.76 -0.75 4.13 4.43 3nnkM1 VAL 324 HB 0.08 -0.06 -0.09 -0.04 2.12 2.00 3nnkM1 VAL 324 HG13 0.07 0.02 -0.17 -0.04 0.97 0.85 3nnkM1 VAL 324 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.64 3nnkM1 LEU 325 H 0.07 0.39 0.06 -0.55 8.37 8.35 3nnkM1 LEU 325 HA 0.08 0.18 0.91 -0.75 4.35 4.76 3nnkM1 LEU 325 HB2 0.05 0.09 -0.06 -0.04 1.64 1.67 3nnkM1 LEU 325 HB3 0.06 -0.09 0.01 -0.04 1.64 1.59 3nnkM1 LEU 325 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 3nnkM1 LEU 325 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 3nnkM1 LEU 325 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 3nnkM1 GLY 326 H 0.13 0.25 0.11 -0.55 8.43 8.37 3nnkM1 GLY 326 HA2 0.13 0.23 0.79 -0.51 4.01 4.64 3nnkM1 GLY 326 HA3 0.25 0.00 0.31 -0.51 4.01 4.06 3nnkM1 VAL 327 H 0.13 0.87 0.29 -0.55 8.24 8.98 3nnkM1 VAL 327 HA 0.11 0.22 0.96 -0.75 4.13 4.65 3nnkM1 VAL 327 HB 0.34 -0.09 0.09 -0.04 2.12 2.42 3nnkM1 VAL 327 HG13 0.27 0.03 -0.18 -0.04 0.97 1.04 3nnkM1 VAL 327 HG23 0.12 0.02 -0.19 -0.04 0.95 0.85 3nnkM1 VAL 328 H 0.04 0.43 0.06 -0.55 8.24 8.22 3nnkM1 VAL 328 HA -0.17 0.14 0.56 -0.75 4.13 3.90 3nnkM1 VAL 328 HB -0.02 -0.06 -0.01 -0.04 2.12 1.99 3nnkM1 VAL 328 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.77 3nnkM1 VAL 328 HG23 0.08 -0.02 -0.34 -0.04 0.95 0.63 3nnkM1 ILE 329 H -0.54 0.69 0.34 -0.55 8.25 8.19 3nnkM1 ILE 329 HA -1.10 0.01 0.43 -0.75 4.18 2.77 3nnkM1 ILE 329 HB -0.57 0.09 0.06 -0.04 1.89 1.43 3nnkM1 ILE 329 HG12 -3.52 -0.02 -0.11 -0.04 1.49 -2.20 3nnkM1 ILE 329 HG13 -1.31 0.05 -0.26 -0.04 1.21 -0.36 3nnkM1 ILE 329 HG23 -0.55 0.01 -0.10 -0.04 0.93 0.25 3nnkM1 ILE 329 HD13 -0.76 -0.08 -0.44 -0.04 0.88 -0.44 3nnkM1 PRO 330 HA -0.11 0.03 0.42 -0.51 4.44 4.27 3nnkM1 PRO 330 HB2 -0.50 0.01 -0.11 -0.04 2.28 1.65 3nnkM1 PRO 330 HB3 -0.30 0.07 0.12 -0.04 2.02 1.87 3nnkM1 PRO 330 HG2 -0.83 0.01 0.01 -0.04 2.03 1.19 3nnkM1 PRO 330 HG3 -0.39 0.09 0.08 -0.04 2.03 1.77 3nnkM1 PRO 330 HD2 -0.25 -0.02 0.13 -0.04 3.68 3.50 3nnkM1 PRO 330 HD3 -0.19 0.20 0.25 -0.04 3.65 3.86 3nnkM1 GLN 331 H 0.01 0.13 0.19 -0.55 8.47 8.26 3nnkM1 GLN 331 HA -0.06 0.16 0.78 -0.75 4.36 4.49 3nnkM1 GLN 331 HB2 0.02 -0.00 0.17 -0.04 2.15 2.30 3nnkM1 GLN 331 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 3nnkM1 GLN 331 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.33 3nnkM1 GLN 331 HG3 -0.06 0.15 -0.07 -0.04 2.39 2.37 3nnkM1 GLN 331 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 3nnkM1 GLN 331 HE22 -0.06 0.17 -0.01 -0.04 7.69 7.75 3nnkM1 GLY 332 H -0.02 0.16 0.18 -0.55 8.43 8.20 3nnkM1 GLY 332 HA2 0.01 -0.04 0.34 -0.51 4.01 3.82 3nnkM1 GLY 332 HA3 0.04 0.21 0.77 -0.51 4.01 4.52 3nnkM1 ILE 333 H -0.04 0.27 -0.12 -0.55 8.25 7.81 3nnkM1 ILE 333 HA 0.02 0.16 0.77 -0.75 4.18 4.38 3nnkM1 ILE 333 HB -0.11 0.22 -0.04 -0.04 1.89 1.92 3nnkM1 ILE 333 HG12 -0.08 -0.02 -0.47 -0.04 1.49 0.88 3nnkM1 ILE 333 HG13 -0.32 -0.00 -0.15 -0.04 1.21 0.70 3nnkM1 ILE 333 HG23 0.16 -0.04 -0.25 -0.04 0.93 0.77 3nnkM1 ILE 333 HD13 0.07 0.03 -0.17 -0.04 0.88 0.77 3nnkM1 ASN 334 H 0.04 0.22 0.13 -0.55 8.53 8.37 3nnkM1 ASN 334 HA 0.01 0.13 0.79 -0.75 4.76 4.93 3nnkM1 ASN 334 HB2 0.03 0.13 0.12 -0.04 2.88 3.12 3nnkM1 ASN 334 HB3 0.05 -0.03 0.21 -0.04 2.79 2.98 3nnkM1 ASN 334 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 3nnkM1 ASN 334 HD22 0.02 0.09 0.04 -0.04 7.74 7.85 3nnkM1 GLY 335 H -0.03 0.28 0.18 -0.55 8.43 8.32 3nnkM1 GLY 335 HA2 0.42 0.14 0.26 -0.51 4.01 4.32 3nnkM1 GLY 335 HA3 -0.04 0.06 0.29 -0.51 4.01 3.81 3nnkM1 ASP 336 H 0.07 0.10 -0.10 -0.55 8.40 7.93 3nnkM1 ASP 336 HA 0.10 0.11 0.50 -0.75 4.63 4.58 3nnkM1 ASP 336 HB2 0.07 0.01 0.04 -0.04 2.71 2.79 3nnkM1 ASP 336 HB3 0.08 0.05 0.03 -0.04 2.70 2.82 3nnkM1 GLN 337 H 0.09 0.10 -0.30 -0.55 8.47 7.82 3nnkM1 GLN 337 HA 0.06 0.05 0.39 -0.75 4.36 4.11 3nnkM1 GLN 337 HB2 0.06 -0.07 0.11 -0.04 2.15 2.21 3nnkM1 GLN 337 HB3 0.08 0.16 0.13 -0.04 2.02 2.34 3nnkM1 GLN 337 HG2 0.07 0.04 -0.11 -0.04 2.40 2.36 3nnkM1 GLN 337 HG3 0.06 -0.03 0.05 -0.04 2.39 2.42 3nnkM1 GLN 337 HE21 0.01 0.03 0.01 -0.04 6.97 6.99 3nnkM1 GLN 337 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 3nnkM1 ALA 338 H 0.14 0.42 -0.12 -0.55 8.40 8.29 3nnkM1 ALA 338 HA 0.01 0.06 0.42 -0.75 4.34 4.09 3nnkM1 ALA 338 HB3 -0.05 0.05 0.02 -0.04 1.41 1.39 3nnkM1 ARG 339 H 0.02 0.37 -0.20 -0.55 8.46 8.10 3nnkM1 ARG 339 HA -0.16 0.03 0.48 -0.75 4.34 3.95 3nnkM1 ARG 339 HB2 0.05 0.07 0.21 -0.04 1.90 2.19 3nnkM1 ARG 339 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.74 3nnkM1 ARG 339 HG2 -0.08 0.06 0.06 -0.04 1.67 1.68 3nnkM1 ARG 339 HG3 -0.18 -0.01 -0.03 -0.04 1.67 1.42 3nnkM1 ARG 339 HD2 0.06 0.01 -0.29 -0.04 3.22 2.97 3nnkM1 ARG 339 HD3 0.14 -0.03 -0.07 -0.04 3.22 3.22 3nnkM1 LYS 340 H 0.03 0.54 -0.13 -0.55 8.42 8.30 3nnkM1 LYS 340 HA 0.02 0.01 0.46 -0.75 4.32 4.06 3nnkM1 LYS 340 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 3nnkM1 LYS 340 HB3 0.04 0.12 0.14 -0.04 1.79 2.06 3nnkM1 LYS 340 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 3nnkM1 LYS 340 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 3nnkM1 LYS 340 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 3nnkM1 LYS 340 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 3nnkM1 LYS 340 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 3nnkM1 LYS 340 HE3 0.03 -0.01 0.00 -0.04 2.99 2.96 3nnkM1 LEU 341 H 0.03 0.47 -0.18 -0.55 8.37 8.15 3nnkM1 LEU 341 HA 0.05 0.02 0.60 -0.75 4.35 4.27 3nnkM1 LEU 341 HB2 0.08 0.10 0.17 -0.04 1.64 1.95 3nnkM1 LEU 341 HB3 0.12 -0.03 0.04 -0.04 1.64 1.73 3nnkM1 LEU 341 HG 0.09 0.16 0.06 -0.04 1.64 1.92 3nnkM1 LEU 341 HD13 0.23 -0.01 -0.05 -0.04 0.93 1.06 3nnkM1 LEU 341 HD23 0.11 -0.02 -0.02 -0.04 0.89 0.92 3nnkM1 MET 342 H -0.01 0.70 0.05 -0.55 8.47 8.66 3nnkM1 MET 342 HA 0.09 -0.00 0.44 -0.75 4.52 4.29 3nnkM1 MET 342 HB2 -0.11 0.06 0.22 -0.04 2.15 2.28 3nnkM1 MET 342 HB3 -0.11 0.04 0.01 -0.04 2.03 1.94 3nnkM1 MET 342 HG2 -0.18 0.15 0.06 -0.04 2.63 2.61 3nnkM1 MET 342 HG3 -0.32 -0.08 -0.08 -0.04 2.56 2.03 3nnkM1 MET 342 HE3 -0.24 0.01 -0.07 -0.04 2.10 1.76 3nnkM1 LEU 343 H 0.01 0.34 -0.33 -0.55 8.37 7.84 3nnkM1 LEU 343 HA 0.02 -0.00 0.49 -0.75 4.35 4.10 3nnkM1 LEU 343 HB2 -0.00 0.09 0.10 -0.04 1.64 1.79 3nnkM1 LEU 343 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 3nnkM1 LEU 343 HG 0.01 0.01 -0.16 -0.04 1.64 1.45 3nnkM1 LEU 343 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 3nnkM1 LEU 343 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 3nnkM1 GLU 344 H 0.02 0.50 0.06 -0.55 8.60 8.64 3nnkM1 GLU 344 HA -0.00 0.09 0.50 -0.75 4.29 4.12 3nnkM1 GLU 344 HB2 0.01 0.09 0.21 -0.04 2.09 2.36 3nnkM1 GLU 344 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.97 3nnkM1 GLU 344 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3nnkM1 GLU 344 HG3 0.02 0.06 0.14 -0.04 2.34 2.51 3nnkM1 ASP 345 H 0.02 0.43 -0.03 -0.55 8.40 8.28 3nnkM1 ASP 345 HA -0.14 0.15 0.72 -0.75 4.63 4.60 3nnkM1 ASP 345 HB2 -0.08 0.16 0.10 -0.04 2.71 2.85 3nnkM1 ASP 345 HB3 -0.35 -0.04 0.06 -0.04 2.70 2.33 3nnkM1 PHE 346 H 0.13 0.15 -0.11 -0.55 8.34 7.95 3nnkM1 PHE 346 HA -0.04 0.18 0.91 -0.75 4.62 4.92 3nnkM1 PHE 346 HB2 -0.06 0.16 0.18 -0.04 3.15 3.39 3nnkM1 PHE 346 HB3 -0.05 -0.04 0.10 -0.04 3.06 3.03 3nnkM1 PHE 346 HD2 -0.05 0.03 -0.02 -0.04 7.28 7.20 3nnkM1 PHE 346 HE2 -0.06 -0.03 -0.05 -0.04 7.38 7.20 3nnkM1 PHE 346 HZ -0.06 -0.04 -0.03 -0.04 7.32 7.15 3nnkM1 GLY 347 H 0.05 0.08 -0.22 -0.55 8.43 7.79 3nnkM1 GLY 347 HA2 0.02 0.25 0.40 -0.51 4.01 4.17 3nnkM1 GLY 347 HA3 0.02 0.04 0.47 -0.51 4.01 4.03 3nnkM1 ILE 348 H 0.05 0.68 0.13 -0.55 8.25 8.56 3nnkM1 ILE 348 HA -0.00 0.13 1.02 -0.75 4.18 4.57 3nnkM1 ILE 348 HB -0.03 0.00 0.00 -0.04 1.89 1.82 3nnkM1 ILE 348 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.32 3nnkM1 ILE 348 HG13 0.05 0.15 -0.51 -0.04 1.21 0.86 3nnkM1 ILE 348 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 3nnkM1 ILE 348 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.64 3nnkM1 GLU 349 H -0.01 0.56 0.21 -0.55 8.60 8.81 3nnkM1 GLU 349 HA -0.03 0.17 0.88 -0.75 4.29 4.56 3nnkM1 GLU 349 HB2 0.01 0.04 -0.04 -0.04 2.09 2.06 3nnkM1 GLU 349 HB3 0.00 -0.16 0.17 -0.04 1.99 1.96 3nnkM1 GLU 349 HG2 0.01 -0.05 -0.35 -0.04 2.34 1.91 3nnkM1 GLU 349 HG3 0.01 0.07 -0.02 -0.04 2.34 2.35 3nnkM1 ILE 350 H -0.09 0.23 0.13 -0.55 8.25 7.97 3nnkM1 ILE 350 HA -0.06 0.24 0.64 -0.75 4.18 4.26 3nnkM1 ILE 350 HB -0.18 0.03 -0.04 -0.04 1.89 1.66 3nnkM1 ILE 350 HG12 -0.27 0.03 -0.02 -0.04 1.49 1.19 3nnkM1 ILE 350 HG13 -0.24 -0.06 -0.01 -0.04 1.21 0.85 3nnkM1 ILE 350 HG23 -0.18 0.03 -0.12 -0.04 0.93 0.62 3nnkM1 ILE 350 HD13 -0.94 -0.00 -0.12 -0.04 0.88 -0.22 3nnkM1 GLY 351 H 0.01 0.62 0.26 -0.55 8.43 8.77 3nnkM1 GLY 351 HA2 0.02 -0.01 0.53 -0.51 4.01 4.04 3nnkM1 GLY 351 HA3 0.04 0.08 0.49 -0.51 4.01 4.11 3nnkM1 THR 352 H -0.04 0.07 0.21 -0.55 8.28 7.98 3nnkM1 THR 352 HA 0.02 0.15 0.76 -0.75 4.39 4.57 3nnkM1 THR 352 HB -0.05 0.03 0.14 -0.04 4.32 4.40 3nnkM1 THR 352 HG23 -0.36 -0.01 -0.10 -0.04 1.22 0.71 3nnkM1 SER 353 H -0.26 0.10 0.21 -0.55 8.46 7.96 3nnkM1 SER 353 HA -0.17 0.17 0.82 -0.75 4.49 4.55 3nnkM1 SER 353 HB2 -0.15 0.01 -0.21 -0.04 3.95 3.56 3nnkM1 SER 353 HB3 -0.03 -0.06 -0.14 -0.04 3.93 3.66 3nnkM1 PHE 354 H 0.12 0.17 0.12 -0.55 8.34 8.20 3nnkM1 PHE 354 HA 0.12 0.21 0.93 -0.75 4.62 5.13 3nnkM1 PHE 354 HB2 0.07 -0.05 0.06 -0.04 3.15 3.19 3nnkM1 PHE 354 HB3 0.05 0.01 0.07 -0.04 3.06 3.15 3nnkM1 PHE 354 HD2 0.04 -0.02 -0.01 -0.04 7.28 7.26 3nnkM1 PHE 354 HE2 0.06 0.03 -0.06 -0.04 7.38 7.37 3nnkM1 PHE 354 HZ 0.06 0.04 -0.06 -0.04 7.32 7.32 3nnkM1 GLY 355 H 0.20 0.17 0.17 -0.55 8.43 8.43 3nnkM1 GLY 355 HA2 0.05 0.07 0.35 -0.51 4.01 3.98 3nnkM1 GLY 355 HA3 0.11 0.11 0.48 -0.51 4.01 4.20 3nnkM1 PRO 356 HA -0.07 0.14 0.41 -0.51 4.44 4.41 3nnkM1 PRO 356 HB2 -0.22 0.07 0.16 -0.04 2.28 2.24 3nnkM1 PRO 356 HB3 -0.23 0.02 0.11 -0.04 2.02 1.88 3nnkM1 PRO 356 HG2 -0.67 0.05 -0.01 -0.04 2.03 1.37 3nnkM1 PRO 356 HG3 -0.87 0.02 0.06 -0.04 2.03 1.20 3nnkM1 PRO 356 HD2 -0.04 0.16 0.25 -0.04 3.68 4.02 3nnkM1 PRO 356 HD3 -0.23 0.08 0.19 -0.04 3.65 3.65 3nnkM1 LEU 357 H 0.07 0.07 -0.85 -0.55 8.37 7.12 3nnkM1 LEU 357 HA -0.08 0.26 0.85 -0.75 4.35 4.63 3nnkM1 LEU 357 HB2 0.07 0.02 -0.06 -0.04 1.64 1.62 3nnkM1 LEU 357 HB3 -0.17 -0.03 0.06 -0.04 1.64 1.47 3nnkM1 LEU 357 HG 0.26 -0.08 -0.29 -0.04 1.64 1.49 3nnkM1 LEU 357 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.80 3nnkM1 LEU 357 HD23 -0.29 0.06 -0.04 -0.04 0.89 0.58 3nnkM1 HIS 358 H 0.09 0.20 -0.23 -0.55 8.41 7.93 3nnkM1 HIS 358 HA -0.11 -0.00 0.54 -0.75 4.63 4.31 3nnkM1 HIS 358 HB2 -0.03 0.03 0.12 -0.04 3.26 3.34 3nnkM1 HIS 358 HB3 -0.03 0.04 0.10 -0.04 3.20 3.27 3nnkM1 HIS 358 HD2 -0.04 0.02 -0.21 -0.04 6.97 6.69 3nnkM1 HIS 358 HE1 -0.03 -0.01 0.05 -0.04 7.75 7.72 3nnkM1 GLY 359 H -0.53 0.11 0.20 -0.55 8.43 7.67 3nnkM1 GLY 359 HA2 -0.23 -0.10 0.39 -0.51 4.01 3.55 3nnkM1 GLY 359 HA3 -0.07 0.15 0.57 -0.51 4.01 4.14 3nnkM1 LYS 360 H -0.22 0.30 -0.46 -0.55 8.42 7.49 3nnkM1 LYS 360 HA -0.23 0.24 0.89 -0.75 4.32 4.46 3nnkM1 LYS 360 HB2 -0.19 0.05 0.03 -0.04 1.87 1.72 3nnkM1 LYS 360 HB3 -0.14 -0.03 0.00 -0.04 1.79 1.58 3nnkM1 LYS 360 HG2 -0.10 0.09 -0.38 -0.04 1.46 1.03 3nnkM1 LYS 360 HG3 -0.08 0.03 -0.09 -0.04 1.46 1.28 3nnkM1 LYS 360 HD2 -0.06 -0.03 -0.07 -0.04 1.69 1.48 3nnkM1 LYS 360 HD3 -0.11 0.06 -0.09 -0.04 1.68 1.50 3nnkM1 LYS 360 HE2 -0.09 -0.12 -0.43 -0.04 2.99 2.32 3nnkM1 LYS 360 HE3 -0.05 -0.00 -0.11 -0.04 2.99 2.78 3nnkM1 VAL 361 H -0.30 0.31 0.19 -0.55 8.24 7.89 3nnkM1 VAL 361 HA -0.30 0.30 0.99 -0.75 4.13 4.36 3nnkM1 VAL 361 HB -0.27 -0.05 0.00 -0.04 2.12 1.76 3nnkM1 VAL 361 HG13 -0.10 0.02 -0.30 -0.04 0.97 0.55 3nnkM1 VAL 361 HG23 -0.42 -0.01 -0.27 -0.04 0.95 0.21 3nnkM1 TRP 362 H -0.12 0.87 0.34 -0.55 7.97 8.51 3nnkM1 TRP 362 HA -0.10 0.18 0.89 -0.75 4.62 4.83 3nnkM1 TRP 362 HB2 -0.05 0.02 0.10 -0.04 3.23 3.25 3nnkM1 TRP 362 HB3 -0.06 0.00 -0.02 -0.04 3.23 3.11 3nnkM1 TRP 362 HD1 -0.11 0.04 -0.03 -0.04 7.22 7.07 3nnkM1 TRP 362 HE1 -0.10 0.13 0.05 -0.04 10.20 10.24 3nnkM1 TRP 362 HE3 -0.07 0.02 -0.13 -0.04 7.59 7.37 3nnkM1 TRP 362 HZ2 -0.08 -0.07 -0.07 -0.04 7.44 7.17 3nnkM1 TRP 362 HZ3 -0.13 0.07 -0.08 -0.04 7.13 6.94 3nnkM1 TRP 362 HH2 -0.15 0.03 -0.07 -0.04 7.19 6.96 3nnkM1 ARG 363 H 0.15 0.72 0.18 -0.55 8.46 8.95 3nnkM1 ARG 363 HA 0.10 0.34 1.01 -0.75 4.34 5.03 3nnkM1 ARG 363 HB2 0.06 -0.08 0.12 -0.04 1.90 1.95 3nnkM1 ARG 363 HB3 0.07 -0.02 -0.06 -0.04 1.80 1.75 3nnkM1 ARG 363 HG2 0.06 0.03 -0.21 -0.04 1.67 1.51 3nnkM1 ARG 363 HG3 0.03 -0.01 -0.41 -0.04 1.67 1.24 3nnkM1 ARG 363 HD2 0.08 0.03 -0.08 -0.04 3.22 3.22 3nnkM1 ARG 363 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.18 3nnkM1 ILE 364 H 0.08 0.62 0.22 -0.55 8.25 8.62 3nnkM1 ILE 364 HA 0.02 0.31 1.16 -0.75 4.18 4.92 3nnkM1 ILE 364 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 3nnkM1 ILE 364 HG12 -0.05 -0.02 -0.09 -0.04 1.49 1.29 3nnkM1 ILE 364 HG13 0.08 -0.09 -0.25 -0.04 1.21 0.90 3nnkM1 ILE 364 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.81 3nnkM1 ILE 364 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 3nnkM1 GLY 365 H 0.02 0.83 0.24 -0.55 8.43 8.97 3nnkM1 GLY 365 HA2 0.05 0.19 0.78 -0.51 4.01 4.52 3nnkM1 GLY 365 HA3 0.05 0.06 0.25 -0.51 4.01 3.86 3nnkM1 THR 366 H 0.07 0.54 0.08 -0.55 8.28 8.42 3nnkM1 THR 366 HA -0.00 0.13 0.57 -0.75 4.39 4.34 3nnkM1 THR 366 HB 0.01 -0.07 0.02 -0.04 4.32 4.25 3nnkM1 THR 366 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 3nnkM1 MET 367 H 0.03 0.18 -0.12 -0.55 8.47 8.01 3nnkM1 MET 367 HA 0.26 0.22 0.82 -0.75 4.52 5.07 3nnkM1 MET 367 HB2 0.09 -0.06 -0.02 -0.04 2.15 2.11 3nnkM1 MET 367 HB3 0.14 0.08 0.07 -0.04 2.03 2.28 3nnkM1 MET 367 HG2 0.11 0.06 -0.19 -0.04 2.63 2.57 3nnkM1 MET 367 HG3 0.07 -0.01 -0.13 -0.04 2.56 2.45 3nnkM1 MET 367 HE3 0.05 0.03 -0.10 -0.04 2.10 2.05 3nnkM1 GLY 368 H 0.63 0.18 0.15 -0.55 8.43 8.84 3nnkM1 GLY 368 HA2 0.25 0.23 0.38 -0.51 4.01 4.36 3nnkM1 GLY 368 HA3 0.15 -0.02 0.20 -0.51 4.01 3.83 3nnkM1 TYR 369 H 0.19 0.16 0.13 -0.55 8.29 8.22 3nnkM1 TYR 369 HA -0.02 0.09 0.44 -0.75 4.56 4.32 3nnkM1 TYR 369 HB2 0.01 -0.03 0.08 -0.04 3.06 3.07 3nnkM1 TYR 369 HB3 0.00 0.19 -0.02 -0.04 2.98 3.12 3nnkM1 TYR 369 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 3nnkM1 TYR 369 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 3nnkM1 ASN 370 H 0.02 0.40 -0.01 -0.55 8.53 8.39 3nnkM1 ASN 370 HA -0.26 0.06 0.63 -0.75 4.76 4.44 3nnkM1 ASN 370 HB2 -0.01 0.08 0.13 -0.04 2.88 3.03 3nnkM1 ASN 370 HB3 -0.07 -0.01 0.15 -0.04 2.79 2.82 3nnkM1 ASN 370 HD21 0.03 -0.18 0.16 -0.04 7.03 7.01 3nnkM1 ASN 370 HD22 0.01 0.45 0.17 -0.04 7.74 8.33 3nnkM1 ALA 371 H -0.14 0.36 -0.92 -0.55 8.40 7.16 3nnkM1 ALA 371 HA -0.14 0.08 0.47 -0.75 4.34 4.00 3nnkM1 ALA 371 HB3 -0.32 0.06 -0.18 -0.04 1.41 0.93 3nnkM1 ARG 372 H -0.32 0.46 -0.27 -0.55 8.46 7.78 3nnkM1 ARG 372 HA -0.71 0.24 0.74 -0.75 4.34 3.85 3nnkM1 ARG 372 HB2 -0.30 -0.21 -0.05 -0.04 1.90 1.30 3nnkM1 ARG 372 HB3 -0.28 -0.08 0.11 -0.04 1.80 1.51 3nnkM1 ARG 372 HG2 -0.27 0.15 -0.30 -0.04 1.67 1.21 3nnkM1 ARG 372 HG3 -0.36 0.09 -0.23 -0.04 1.67 1.13 3nnkM1 ARG 372 HD2 -0.22 -0.06 0.01 -0.04 3.22 2.91 3nnkM1 ARG 372 HD3 -0.49 0.12 0.02 -0.04 3.22 2.83 3nnkM1 LYS 373 H -0.39 0.21 0.13 -0.55 8.42 7.82 3nnkM1 LYS 373 HA -0.12 0.15 0.47 -0.75 4.32 4.07 3nnkM1 LYS 373 HB2 -0.37 0.09 0.11 -0.04 1.87 1.67 3nnkM1 LYS 373 HB3 -0.27 -0.03 0.15 -0.04 1.79 1.59 3nnkM1 LYS 373 HG2 -0.38 -0.03 -0.18 -0.04 1.46 0.82 3nnkM1 LYS 373 HG3 -0.88 0.00 0.01 -0.04 1.46 0.56 3nnkM1 LYS 373 HD2 -0.63 0.01 -0.02 -0.04 1.69 1.01 3nnkM1 LYS 373 HD3 -1.25 0.05 0.01 -0.04 1.68 0.45 3nnkM1 LYS 373 HE2 -0.22 -0.02 0.02 -0.04 2.99 2.73 3nnkM1 LYS 373 HE3 -0.17 -0.03 -0.02 -0.04 2.99 2.73 3nnkM1 ASP 374 H -0.21 0.12 -0.06 -0.55 8.40 7.70 3nnkM1 ASP 374 HA -0.16 0.07 0.36 -0.75 4.63 4.16 3nnkM1 ASP 374 HB2 -0.10 0.05 0.04 -0.04 2.71 2.66 3nnkM1 ASP 374 HB3 -0.12 0.02 0.07 -0.04 2.70 2.64 3nnkM1 CYS 375 H -0.19 0.09 -0.29 -0.55 8.50 7.56 3nnkM1 CYS 375 HA -0.11 0.06 0.52 -0.75 4.58 4.30 3nnkM1 CYS 375 HB2 -0.16 0.16 0.15 -0.04 2.97 3.08 3nnkM1 CYS 375 HB3 -0.11 0.05 0.06 -0.04 2.97 2.94 3nnkM1 VAL 376 H -0.12 0.34 -0.17 -0.55 8.24 7.74 3nnkM1 VAL 376 HA -0.05 0.08 0.45 -0.75 4.13 3.86 3nnkM1 VAL 376 HB 0.06 0.12 0.22 -0.04 2.12 2.47 3nnkM1 VAL 376 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.78 3nnkM1 VAL 376 HG23 0.06 0.06 0.09 -0.04 0.95 1.12 3nnkM1 MET 377 H -0.12 0.59 -0.01 -0.55 8.47 8.38 3nnkM1 MET 377 HA -0.19 0.00 0.39 -0.75 4.52 3.97 3nnkM1 MET 377 HB2 -0.20 0.06 0.15 -0.04 2.15 2.12 3nnkM1 MET 377 HB3 -0.19 0.01 -0.03 -0.04 2.03 1.77 3nnkM1 MET 377 HG2 -0.44 -0.02 -0.03 -0.04 2.63 2.10 3nnkM1 MET 377 HG3 -0.59 -0.04 0.00 -0.04 2.56 1.89 3nnkM1 MET 377 HE3 -1.16 0.00 -0.09 -0.04 2.10 0.81 3nnkM1 THR 378 H -0.11 0.68 -0.08 -0.55 8.28 8.22 3nnkM1 THR 378 HA -0.08 -0.02 0.40 -0.75 4.39 3.93 3nnkM1 THR 378 HB -0.07 0.08 0.10 -0.04 4.32 4.38 3nnkM1 THR 378 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 3nnkM1 THR 379 H -0.10 0.43 -0.38 -0.55 8.28 7.68 3nnkM1 THR 379 HA -0.14 0.03 0.49 -0.75 4.39 4.02 3nnkM1 THR 379 HB -0.08 0.10 0.17 -0.04 4.32 4.46 3nnkM1 THR 379 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.96 3nnkM1 LEU 380 H -0.11 0.68 0.03 -0.55 8.37 8.43 3nnkM1 LEU 380 HA -0.09 0.03 0.40 -0.75 4.35 3.93 3nnkM1 LEU 380 HB2 -0.11 0.09 0.14 -0.04 1.64 1.71 3nnkM1 LEU 380 HB3 -0.07 -0.10 -0.09 -0.04 1.64 1.33 3nnkM1 LEU 380 HG -0.06 0.11 0.06 -0.04 1.64 1.70 3nnkM1 LEU 380 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 3nnkM1 LEU 380 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 3nnkM1 SER 381 H -0.13 0.58 -0.15 -0.55 8.46 8.21 3nnkM1 SER 381 HA -0.07 -0.02 0.42 -0.75 4.49 4.07 3nnkM1 SER 381 HB2 -0.04 -0.05 0.02 -0.04 3.95 3.84 3nnkM1 SER 381 HB3 -0.08 0.00 0.08 -0.04 3.93 3.89 3nnkM1 ALA 382 H -0.26 0.45 -0.21 -0.55 8.40 7.83 3nnkM1 ALA 382 HA -0.83 0.01 0.47 -0.75 4.34 3.23 3nnkM1 ALA 382 HB3 -0.81 0.04 0.13 -0.04 1.41 0.73 3nnkM1 LEU 383 H -0.25 0.53 -0.20 -0.55 8.37 7.90 3nnkM1 LEU 383 HA -0.26 0.01 0.47 -0.75 4.35 3.81 3nnkM1 LEU 383 HB2 -0.20 0.27 0.15 -0.04 1.64 1.82 3nnkM1 LEU 383 HB3 -0.12 0.04 0.04 -0.04 1.64 1.56 3nnkM1 LEU 383 HG -0.33 -0.01 -0.03 -0.04 1.64 1.23 3nnkM1 LEU 383 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.74 3nnkM1 LEU 383 HD23 -0.46 -0.02 -0.03 -0.04 0.89 0.34 3nnkM1 GLU 384 H -0.09 0.51 -0.10 -0.55 8.60 8.37 3nnkM1 GLU 384 HA 0.05 0.06 0.44 -0.75 4.29 4.08 3nnkM1 GLU 384 HB2 0.01 0.07 0.13 -0.04 2.09 2.25 3nnkM1 GLU 384 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 3nnkM1 GLU 384 HG2 0.05 -0.01 -0.09 -0.04 2.34 2.25 3nnkM1 GLU 384 HG3 0.08 0.06 0.05 -0.04 2.34 2.49 3nnkM1 ALA 385 H -0.10 0.51 -0.26 -0.55 8.40 8.01 3nnkM1 ALA 385 HA 0.06 -0.01 0.47 -0.75 4.34 4.10 3nnkM1 ALA 385 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3nnkM1 VAL 386 H -0.09 0.61 -0.09 -0.55 8.24 8.12 3nnkM1 VAL 386 HA 0.20 -0.00 0.39 -0.75 4.13 3.95 3nnkM1 VAL 386 HB -0.08 0.12 0.19 -0.04 2.12 2.30 3nnkM1 VAL 386 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.88 3nnkM1 VAL 386 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 3nnkM1 LEU 387 H 0.03 0.69 -0.08 -0.55 8.37 8.46 3nnkM1 LEU 387 HA 0.11 -0.01 0.38 -0.75 4.35 4.07 3nnkM1 LEU 387 HB2 0.15 0.04 0.12 -0.04 1.64 1.91 3nnkM1 LEU 387 HB3 0.29 0.04 -0.05 -0.04 1.64 1.88 3nnkM1 LEU 387 HG -0.03 0.09 0.02 -0.04 1.64 1.69 3nnkM1 LEU 387 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 3nnkM1 LEU 387 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 3nnkM1 ASN 388 H 0.14 0.62 -0.11 -0.55 8.53 8.63 3nnkM1 ASN 388 HA 0.13 0.13 0.50 -0.75 4.76 4.77 3nnkM1 ASN 388 HB2 0.11 0.12 0.17 -0.04 2.88 3.24 3nnkM1 ASN 388 HB3 0.09 -0.10 0.01 -0.04 2.79 2.75 3nnkM1 ASN 388 HD21 0.06 -0.13 -0.03 -0.04 7.03 6.89 3nnkM1 ASN 388 HD22 0.07 -0.04 -0.04 -0.04 7.74 7.69 3nnkM1 TYR 389 H 0.24 0.55 -0.17 -0.55 8.29 8.35 3nnkM1 TYR 389 HA 0.05 -0.01 0.51 -0.75 4.56 4.36 3nnkM1 TYR 389 HB2 0.07 0.02 0.12 -0.04 3.06 3.23 3nnkM1 TYR 389 HB3 0.07 0.14 0.19 -0.04 2.98 3.34 3nnkM1 TYR 389 HD2 0.05 0.01 0.02 -0.04 7.15 7.18 3nnkM1 TYR 389 HE2 0.03 -0.04 -0.01 -0.04 6.85 6.80 3nnkM1 LEU 390 H 0.13 0.46 -0.30 -0.55 8.37 8.11 3nnkM1 LEU 390 HA -0.13 0.06 0.64 -0.75 4.35 4.17 3nnkM1 LEU 390 HB2 0.09 0.14 0.14 -0.04 1.64 1.97 3nnkM1 LEU 390 HB3 0.05 -0.04 0.16 -0.04 1.64 1.78 3nnkM1 LEU 390 HG 0.01 -0.07 0.05 -0.04 1.64 1.60 3nnkM1 LEU 390 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 3nnkM1 LEU 390 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 3nnkM1 LYS 391 H 0.05 0.33 -0.83 -0.55 8.42 7.41 3nnkM1 LYS 391 HA 0.05 0.06 0.24 -0.75 4.32 3.91 3nnkM1 LYS 391 HB2 0.02 0.14 -0.13 -0.04 1.87 1.85 3nnkM1 LYS 391 HB3 0.02 -0.08 0.17 -0.04 1.79 1.86 3nnkM1 LYS 391 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 3nnkM1 LYS 391 HG3 -0.04 0.10 -0.17 -0.04 1.46 1.30 3nnkM1 LYS 391 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 3nnkM1 LYS 391 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3nnkM1 LYS 391 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.87 3nnkM1 LYS 391 HE3 -0.02 0.08 -0.09 -0.04 2.99 2.91 3nnkM1 PHE 392 H 0.21 0.50 -0.08 -0.55 8.34 8.42 3nnkM1 PHE 392 HA 0.03 0.16 0.84 -0.75 4.62 4.89 3nnkM1 PHE 392 HB2 0.05 -0.00 -0.11 -0.04 3.15 3.05 3nnkM1 PHE 392 HB3 0.06 0.01 -0.05 -0.04 3.06 3.04 3nnkM1 PHE 392 HD2 0.05 -0.06 -0.13 -0.04 7.28 7.10 3nnkM1 PHE 392 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 3nnkM1 PHE 392 HZ 0.04 0.07 -0.01 -0.04 7.32 7.37 3nnkM1 PRO 393 HA -0.12 -0.02 0.43 -0.51 4.44 4.23 3nnkM1 PRO 393 HB2 -0.25 0.00 0.03 -0.04 2.28 2.02 3nnkM1 PRO 393 HB3 -0.12 -0.02 0.04 -0.04 2.02 1.87 3nnkM1 PRO 393 HG2 -0.12 -0.00 0.07 -0.04 2.03 1.94 3nnkM1 PRO 393 HG3 -0.08 0.02 0.01 -0.04 2.03 1.94 3nnkM1 PRO 393 HD2 -0.32 0.07 0.21 -0.04 3.68 3.61 3nnkM1 PRO 393 HD3 -0.06 0.42 0.15 -0.04 3.65 4.11 3nnkM1 THR 394 H -0.07 0.22 0.23 -0.55 8.28 8.12 3nnkM1 THR 394 HA -0.09 0.21 0.58 -0.75 4.39 4.34 3nnkM1 THR 394 HB 0.04 -0.05 0.02 -0.04 4.32 4.30 3nnkM1 THR 394 HG23 0.14 0.10 -0.08 -0.04 1.22 1.34 3nnkM1 THR 395 H -0.01 0.24 0.09 -0.55 8.28 8.05 3nnkM1 THR 395 HA -0.00 0.06 0.63 -0.75 4.39 4.32 3nnkM1 THR 395 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 3nnkM1 THR 395 HG23 0.01 0.02 -0.05 -0.04 1.22 1.17 3nnkM1 GLN 396 H 0.01 0.16 0.22 -0.55 8.47 8.32 3nnkM1 GLN 396 HA 0.04 0.01 0.35 -0.75 4.36 4.00 3nnkM1 GLN 396 HB2 0.02 0.07 0.18 -0.04 2.15 2.38 3nnkM1 GLN 396 HB3 0.03 -0.01 0.16 -0.04 2.02 2.16 3nnkM1 GLN 396 HG2 0.04 -0.01 -0.14 -0.04 2.40 2.25 3nnkM1 GLN 396 HG3 0.04 0.01 0.05 -0.04 2.39 2.44 3nnkM1 GLN 396 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 3nnkM1 GLN 396 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 3nnkM1 GLY 397 H 0.06 0.14 0.20 -0.55 8.43 8.29 3nnkM1 GLY 397 HA2 0.11 -0.02 0.36 -0.51 4.01 3.95 3nnkM1 GLY 397 HA3 0.08 0.18 0.48 -0.51 4.01 4.24 3nnkM1 ALA 398 H 0.05 0.58 -0.23 -0.55 8.40 8.25 3nnkM1 ALA 398 HA 0.07 0.04 0.33 -0.75 4.34 4.02 3nnkM1 ALA 398 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 3nnkM1 ALA 399 H 0.06 0.15 -0.07 -0.55 8.40 7.99 3nnkM1 ALA 399 HA 0.04 0.15 0.44 -0.75 4.34 4.22 3nnkM1 ALA 399 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 3nnkM1 MET 400 H 0.09 0.06 -0.30 -0.55 8.47 7.77 3nnkM1 MET 400 HA -0.05 0.10 0.47 -0.75 4.52 4.29 3nnkM1 MET 400 HB2 0.29 0.06 0.06 -0.04 2.15 2.53 3nnkM1 MET 400 HB3 0.24 0.01 -0.01 -0.04 2.03 2.24 3nnkM1 MET 400 HG2 0.06 -0.06 -0.02 -0.04 2.63 2.57 3nnkM1 MET 400 HG3 0.10 0.04 -0.01 -0.04 2.56 2.65 3nnkM1 MET 400 HE3 -0.50 0.01 0.01 -0.04 2.10 1.58 3nnkM1 GLN 401 H 0.20 0.55 -0.07 -0.55 8.47 8.61 3nnkM1 GLN 401 HA 0.33 -0.01 0.42 -0.75 4.36 4.35 3nnkM1 GLN 401 HB2 0.13 0.12 0.15 -0.04 2.15 2.50 3nnkM1 GLN 401 HB3 0.11 0.11 0.18 -0.04 2.02 2.38 3nnkM1 GLN 401 HG2 0.07 0.01 -0.02 -0.04 2.40 2.41 3nnkM1 GLN 401 HG3 0.10 -0.02 -0.15 -0.04 2.39 2.27 3nnkM1 GLN 401 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 3nnkM1 GLN 401 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 3nnkM1 ALA 402 H 0.10 0.58 -0.13 -0.55 8.40 8.41 3nnkM1 ALA 402 HA 0.09 -0.01 0.39 -0.75 4.34 4.05 3nnkM1 ALA 402 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 3nnkM1 ALA 403 H 0.06 0.37 -0.30 -0.55 8.40 7.99 3nnkM1 ALA 403 HA -0.02 0.08 0.55 -0.75 4.34 4.19 3nnkM1 ALA 403 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 3nnkM1 TRP 404 H 0.28 0.84 0.03 -0.55 7.97 8.57 3nnkM1 TRP 404 HA 0.22 -0.02 0.51 -0.75 4.62 4.58 3nnkM1 TRP 404 HB2 0.07 0.16 0.19 -0.04 3.23 3.61 3nnkM1 TRP 404 HB3 0.06 -0.03 -0.04 -0.04 3.23 3.18 3nnkM1 TRP 404 HD1 0.07 -0.03 0.03 -0.04 7.22 7.25 3nnkM1 TRP 404 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 3nnkM1 TRP 404 HE3 0.04 0.04 -0.37 -0.04 7.59 7.26 3nnkM1 TRP 404 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 3nnkM1 TRP 404 HZ3 0.02 -0.05 -0.06 -0.04 7.13 7.00 3nnkM1 TRP 404 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.13 3nnkM1 ASP 405 H 0.25 0.79 -0.05 -0.55 8.40 8.84 3nnkM1 ASP 405 HA 0.14 -0.03 0.39 -0.75 4.63 4.38 3nnkM1 ASP 405 HB2 0.11 0.07 0.16 -0.04 2.71 3.01 3nnkM1 ASP 405 HB3 0.08 -0.04 -0.03 -0.04 2.70 2.68 3nnkM1 HIS 406 H 0.14 0.50 -0.25 -0.55 8.41 8.26 3nnkM1 HIS 406 HA -0.03 0.03 0.53 -0.75 4.63 4.40 3nnkM1 HIS 406 HB2 -0.09 0.03 0.12 -0.04 3.26 3.28 3nnkM1 HIS 406 HB3 -0.24 0.14 0.17 -0.04 3.20 3.22 3nnkM1 HIS 406 HD2 -0.72 -0.01 -0.07 -0.04 6.97 6.14 3nnkM1 HIS 406 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.58 3nnkM1 TYR 407 H 0.11 0.40 -0.18 -0.55 8.29 8.07 3nnkM1 TYR 407 HA -0.13 0.05 0.42 -0.75 4.56 4.14 3nnkM1 TYR 407 HB2 0.11 0.10 0.17 -0.04 3.06 3.41 3nnkM1 TYR 407 HB3 0.07 -0.07 0.02 -0.04 2.98 2.96 3nnkM1 TYR 407 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.06 3nnkM1 TYR 407 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.74 3nnkM1 ARG 408 H 0.16 0.48 -0.19 -0.55 8.46 8.35 3nnkM1 ARG 408 HA 0.09 0.02 0.60 -0.75 4.34 4.29 3nnkM1 ARG 408 HB2 0.09 0.11 0.14 -0.04 1.90 2.19 3nnkM1 ARG 408 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 3nnkM1 SER 409 H 0.01 0.44 -0.12 -0.55 8.46 8.24 3nnkM1 SER 409 HA 0.00 0.01 0.38 -0.75 4.49 4.13 3nnkM1 SER 409 HB2 -0.04 0.11 0.15 -0.04 3.95 4.12 3nnkM1 SER 409 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 3nnkM1 GLU 410 H -0.10 0.19 -0.44 -0.55 8.60 7.71 3nnkM1 GLU 410 HA -0.06 0.11 0.69 -0.75 4.29 4.27 3nnkM1 ARG 411 H 0.01 0.24 -0.27 -0.55 8.46 7.88 3nnkM1 ARG 411 HA 0.01 0.08 0.38 -0.75 4.34 4.05