============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 3 1.000 19.553 11.830 33.432 -99.200 -91.000 TRP 16 1.040 7.834 33.204 53.432 -99.200 -91.000 TRP6 16 1.020 9.048 31.847 51.945 -99.200 -91.000 HIS 17 0.900 1.408 28.029 50.431 -99.200 -91.000 TYR 19 0.840 4.605 21.615 50.925 -99.200 -91.000 TYR 40 0.840 16.835 15.414 53.853 -99.200 -91.000 PHE 50 1.000 6.824 16.555 56.592 -99.200 -91.000 TYR 51 0.840 13.278 11.988 51.953 -99.200 -91.000 HIS 63 0.900 16.280 -0.139 73.872 -99.200 -91.000 HIS 69 0.900 25.122 10.782 73.965 -99.200 -91.000 TYR 74 0.840 22.795 0.889 68.344 -99.200 -91.000 TRP 80 1.040 7.372 11.212 58.197 -99.200 -91.000 TRP6 80 1.020 9.604 11.691 58.679 -99.200 -91.000 TYR 89 0.840 3.584 -0.213 63.980 -99.200 -91.000 TRP 98 1.040 27.350 8.018 61.924 -99.200 -91.000 TRP6 98 1.020 28.865 9.531 60.915 -99.200 -91.000 HIS 104 0.900 13.025 11.351 40.890 -99.200 -91.000 TRP 126 1.040 22.394 3.114 49.474 -99.200 -91.000 TRP6 126 1.020 21.325 1.040 49.666 -99.200 -91.000 TYR 127 0.840 20.591 6.803 39.643 -99.200 -91.000 TRP 138 1.040 38.154 14.408 52.229 -99.200 -91.000 TRP6 138 1.020 36.105 13.717 51.423 -99.200 -91.000 HIS 153 0.900 20.706 22.032 34.225 -99.200 -91.000 PHE 161 1.000 30.029 13.885 50.216 -99.200 -91.000 TYR 175 0.840 33.596 13.331 45.970 -99.200 -91.000 TYR 176 0.840 30.634 19.342 40.238 -99.200 -91.000 PHE 177 1.000 28.251 11.717 44.063 -99.200 -91.000 TRP 185 1.040 37.516 14.364 44.032 -99.200 -91.000 TRP6 185 1.020 39.208 15.547 45.083 -99.200 -91.000 HIS 194 0.900 34.283 24.902 59.431 -99.200 -91.000 TYR 201 0.840 18.065 29.059 45.785 -99.200 -91.000 TRP 215 1.040 37.960 28.752 62.660 -99.200 -91.000 TRP6 215 1.020 39.394 29.046 60.825 -99.200 -91.000 HIS 232 0.900 33.792 25.168 44.058 -99.200 -91.000 TYR 236 0.840 32.255 34.118 54.892 -99.200 -91.000 TYR 260 0.840 30.102 41.358 62.137 -99.200 -91.000 PHE 271 1.000 15.544 29.006 54.354 -99.200 -91.000 TYR 273 0.840 14.467 29.685 48.595 -99.200 -91.000 TRP 280 1.040 11.224 37.062 50.842 -99.200 -91.000 TRP6 280 1.020 9.832 37.683 52.645 -99.200 -91.000 TYR 293 0.840 13.623 30.124 60.837 -99.200 -91.000 TRP 321 1.040 12.382 24.942 73.380 -99.200 -91.000 TRP6 321 1.020 14.165 26.324 74.106 -99.200 -91.000 TYR 324 0.840 20.914 21.307 62.332 -99.200 -91.000 PHE 328 1.000 10.169 21.736 50.544 -99.200 -91.000 TYR 331 0.840 14.051 22.055 42.082 -99.200 -91.000 TRP 332 1.040 10.087 16.622 38.548 -99.200 -91.000 TRP6 332 1.020 11.636 16.577 40.273 -99.200 -91.000 TYR 338 0.840 12.246 25.558 38.832 -99.200 -91.000 PHE 342 1.000 10.485 28.709 55.583 -99.200 -91.000 TYR 343 0.840 14.288 21.346 56.558 -99.200 -91.000 TRP 357 1.040 16.348 10.926 82.006 -99.200 -91.000 TRP6 357 1.020 18.549 11.279 82.636 -99.200 -91.000 TRP 358 1.040 11.971 11.962 75.361 -99.200 -91.000 TRP6 358 1.020 11.108 13.837 74.220 -99.200 -91.000 PHE 372 1.000 2.496 42.020 49.400 -99.200 -91.000 TRP 376 1.040 -2.148 31.220 64.250 -99.200 -91.000 TRP6 376 1.020 -3.551 29.382 63.860 -99.200 -91.000 TRP 378 1.040 2.380 28.193 61.260 -99.200 -91.000 TRP6 378 1.020 0.341 27.070 60.992 -99.200 -91.000 TYR 386 0.840 -0.220 16.641 78.756 -99.200 -91.000 PHE 387 1.000 6.052 13.436 75.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nn9A1 ARG 82 HA -0.01 -0.06 0.17 -0.75 4.34 3.68 3nn9A1 ARG 82 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 3nn9A1 ARG 82 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.80 3nn9A1 ARG 82 HG2 0.02 -0.00 -0.11 -0.04 1.67 1.54 3nn9A1 ARG 82 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 3nn9A1 ARG 82 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 3nn9A1 ARG 82 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 3nn9A1 ASP 83 H 0.06 0.33 0.10 -0.55 8.40 8.35 3nn9A1 ASP 83 HA -0.14 0.06 0.03 -0.75 4.63 3.84 3nn9A1 ASP 83 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 3nn9A1 ASP 83 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 3nn9A1 PHE 84 H -0.05 0.08 0.00 -0.55 8.34 7.82 3nn9A1 PHE 84 HA 0.16 0.10 0.51 -0.75 4.62 4.63 3nn9A1 PHE 84 HB2 0.05 0.01 0.07 -0.04 3.15 3.23 3nn9A1 PHE 84 HB3 0.06 -0.06 0.07 -0.04 3.06 3.09 3nn9A1 PHE 84 HD2 0.09 0.01 -0.07 -0.04 7.28 7.27 3nn9A1 PHE 84 HE2 0.10 -0.01 -0.03 -0.04 7.38 7.39 3nn9A1 PHE 84 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 3nn9A1 ASN 85 H 0.38 0.41 0.29 -0.55 8.53 9.06 3nn9A1 ASN 85 HA 0.15 0.10 0.64 -0.75 4.76 4.90 3nn9A1 ASN 85 HB2 0.51 0.02 0.03 -0.04 2.88 3.39 3nn9A1 ASN 85 HB3 0.20 -0.01 0.00 -0.04 2.79 2.94 3nn9A1 ASN 85 HD21 -0.45 -0.02 -0.11 -0.04 7.03 6.41 3nn9A1 ASN 85 HD22 -0.37 0.02 -0.10 -0.04 7.74 7.24 3nn9A1 ASN 86 H 0.01 0.30 0.20 -0.55 8.53 8.49 3nn9A1 ASN 86 HA -0.35 0.03 0.97 -0.75 4.76 4.65 3nn9A1 ASN 86 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 3nn9A1 ASN 86 HB3 -0.09 0.03 -0.10 -0.04 2.79 2.59 3nn9A1 ASN 86 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 3nn9A1 ASN 86 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 3nn9A1 LEU 87 H 0.27 0.18 0.09 -0.55 8.37 8.36 3nn9A1 LEU 87 HA 0.25 0.08 0.57 -0.75 4.35 4.49 3nn9A1 LEU 87 HB2 0.25 -0.08 0.16 -0.04 1.64 1.93 3nn9A1 LEU 87 HB3 0.20 -0.02 -0.13 -0.04 1.64 1.64 3nn9A1 LEU 87 HG 0.07 0.10 0.03 -0.04 1.64 1.81 3nn9A1 LEU 87 HD13 -0.02 0.01 -0.21 -0.04 0.93 0.67 3nn9A1 LEU 87 HD23 -0.34 0.02 -0.12 -0.04 0.89 0.41 3nn9A1 THR 88 H 0.16 0.34 0.35 -0.55 8.28 8.58 3nn9A1 THR 88 HA 0.07 0.12 0.70 -0.75 4.39 4.52 3nn9A1 THR 88 HB 0.03 0.12 0.22 -0.04 4.32 4.65 3nn9A1 THR 88 HG23 -0.03 0.00 -0.06 -0.04 1.22 1.09 3nn9A1 LYS 89 H -0.27 0.03 0.14 -0.55 8.42 7.77 3nn9A1 LYS 89 HA -0.16 0.15 0.57 -0.75 4.32 4.13 3nn9A1 LYS 89 HB2 -1.55 -0.07 0.09 -0.04 1.87 0.30 3nn9A1 LYS 89 HB3 -0.47 0.09 0.25 -0.04 1.79 1.63 3nn9A1 LYS 89 HG2 -0.21 0.11 -0.02 -0.04 1.46 1.30 3nn9A1 LYS 89 HG3 -0.30 -0.13 0.03 -0.04 1.46 1.02 3nn9A1 LYS 89 HD2 -0.70 -0.05 -0.16 -0.04 1.69 0.73 3nn9A1 LYS 89 HD3 -0.30 -0.01 -0.51 -0.04 1.68 0.82 3nn9A1 LYS 89 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 3nn9A1 LYS 89 HE3 -0.09 -0.07 -0.00 -0.04 2.99 2.78 3nn9A1 GLY 90 H -0.11 0.23 0.25 -0.55 8.43 8.25 3nn9A1 GLY 90 HA2 0.09 0.14 0.89 -0.51 4.01 4.61 3nn9A1 GLY 90 HA3 0.02 0.09 0.38 -0.51 4.01 3.99 3nn9A1 LEU 91 H 0.09 0.13 0.14 -0.55 8.37 8.18 3nn9A1 LEU 91 HA 0.09 0.10 0.34 -0.75 4.35 4.13 3nn9A1 LEU 91 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 3nn9A1 LEU 91 HB3 -0.02 0.11 0.03 -0.04 1.64 1.73 3nn9A1 LEU 91 HG 0.24 -0.07 -0.02 -0.04 1.64 1.75 3nn9A1 LEU 91 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 3nn9A1 LEU 91 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 3nn9A1 CYS 92 H -0.05 0.59 0.16 -0.55 8.50 8.65 3nn9A1 CYS 92 HA -0.04 0.06 0.47 -0.75 4.58 4.31 3nn9A1 CYS 92 HB2 -0.12 -0.01 -0.01 -0.04 2.97 2.79 3nn9A1 CYS 92 HB3 -0.08 -0.03 0.09 -0.04 2.97 2.92 3nn9A1 THR 93 H -0.05 0.08 0.11 -0.55 8.28 7.87 3nn9A1 THR 93 HA -0.02 0.16 0.99 -0.75 4.39 4.77 3nn9A1 THR 93 HB -0.01 0.07 -0.06 -0.04 4.32 4.28 3nn9A1 THR 93 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 3nn9A1 ILE 94 H -0.00 0.21 0.06 -0.55 8.25 7.97 3nn9A1 ILE 94 HA -0.44 0.10 0.62 -0.75 4.18 3.71 3nn9A1 ILE 94 HB -0.06 0.02 0.10 -0.04 1.89 1.91 3nn9A1 ILE 94 HG12 -0.60 -0.07 -0.08 -0.04 1.49 0.70 3nn9A1 ILE 94 HG13 -0.23 0.08 -0.22 -0.04 1.21 0.80 3nn9A1 ILE 94 HG23 -1.49 -0.01 -0.10 -0.04 0.93 -0.72 3nn9A1 ILE 94 HD13 -0.11 0.02 -0.01 -0.04 0.88 0.74 3nn9A1 ASN 95 H -0.38 0.66 0.41 -0.55 8.53 8.68 3nn9A1 ASN 95 HA -0.13 0.18 0.98 -0.75 4.76 5.04 3nn9A1 ASN 95 HB2 -0.53 -0.00 -0.10 -0.04 2.88 2.21 3nn9A1 ASN 95 HB3 -1.73 -0.05 -0.15 -0.04 2.79 0.83 3nn9A1 ASN 95 HD21 0.01 -0.07 -0.11 -0.04 7.03 6.83 3nn9A1 ASN 95 HD22 -0.14 0.10 -0.04 -0.04 7.74 7.62 3nn9A1 SER 96 H -0.58 0.32 0.32 -0.55 8.46 7.97 3nn9A1 SER 96 HA -0.27 0.09 0.15 -0.75 4.49 3.70 3nn9A1 SER 96 HB2 0.00 0.08 0.21 -0.04 3.95 4.20 3nn9A1 SER 96 HB3 -0.08 0.25 0.33 -0.04 3.93 4.40 3nn9A1 TRP 97 H 0.06 0.34 0.13 -0.55 7.97 7.95 3nn9A1 TRP 97 HA -0.20 0.25 0.99 -0.75 4.62 4.90 3nn9A1 TRP 97 HB2 0.01 -0.03 -0.04 -0.04 3.23 3.13 3nn9A1 TRP 97 HB3 -0.10 0.02 -0.13 -0.04 3.23 2.97 3nn9A1 TRP 97 HD1 -0.17 0.00 -0.22 -0.04 7.22 6.79 3nn9A1 TRP 97 HE1 -1.48 0.00 -0.30 -0.04 10.20 8.39 3nn9A1 TRP 97 HE3 -0.19 0.02 -0.51 -0.04 7.59 6.87 3nn9A1 TRP 97 HZ2 -0.66 -0.01 -0.20 -0.04 7.44 6.52 3nn9A1 TRP 97 HZ3 -0.17 0.09 -0.43 -0.04 7.13 6.58 3nn9A1 TRP 97 HH2 -0.26 -0.04 -0.20 -0.04 7.19 6.65 3nn9A1 HIS 98 H -0.23 0.49 0.18 -0.55 8.41 8.31 3nn9A1 HIS 98 HA 0.10 0.21 0.93 -0.75 4.63 5.12 3nn9A1 HIS 98 HB2 0.04 0.03 0.05 -0.04 3.26 3.34 3nn9A1 HIS 98 HB3 -0.00 -0.06 -0.08 -0.04 3.20 3.02 3nn9A1 HIS 98 HD2 -0.10 0.03 -0.30 -0.04 6.97 6.55 3nn9A1 HIS 98 HE1 0.12 -0.02 -0.07 -0.04 7.75 7.73 3nn9A1 ILE 99 H 0.10 0.10 0.11 -0.55 8.25 8.01 3nn9A1 ILE 99 HA -0.27 0.05 0.35 -0.75 4.18 3.57 3nn9A1 ILE 99 HB -0.20 0.05 -0.36 -0.04 1.89 1.34 3nn9A1 ILE 99 HG12 -0.63 0.02 -0.02 -0.04 1.49 0.82 3nn9A1 ILE 99 HG13 -0.06 -0.07 0.13 -0.04 1.21 1.18 3nn9A1 ILE 99 HG23 -0.91 0.02 -0.04 -0.04 0.93 -0.04 3nn9A1 ILE 99 HD13 0.10 -0.00 0.01 -0.04 0.88 0.94 3nn9A1 TYR 100 H -0.05 0.65 0.48 -0.55 8.29 8.81 3nn9A1 TYR 100 HA 0.03 0.14 0.81 -0.75 4.56 4.79 3nn9A1 TYR 100 HB2 -0.12 -0.02 -0.09 -0.04 3.06 2.78 3nn9A1 TYR 100 HB3 -0.08 -0.02 -0.24 -0.04 2.98 2.60 3nn9A1 TYR 100 HD2 0.14 -0.01 -0.10 -0.04 7.15 7.14 3nn9A1 TYR 100 HE2 0.10 -0.01 -0.12 -0.04 6.85 6.78 3nn9A1 GLY 101 H 0.14 0.16 0.15 -0.55 8.43 8.33 3nn9A1 GLY 101 HA2 -0.12 0.27 0.83 -0.51 4.01 4.48 3nn9A1 GLY 101 HA3 -0.01 -0.04 0.26 -0.51 4.01 3.71 3nn9A1 LYS 102 H 0.09 0.39 0.14 -0.55 8.42 8.48 3nn9A1 LYS 102 HA 0.12 0.16 0.54 -0.75 4.32 4.39 3nn9A1 LYS 102 HB2 -0.03 0.07 0.11 -0.04 1.87 1.98 3nn9A1 LYS 102 HB3 0.02 -0.00 -0.05 -0.04 1.79 1.72 3nn9A1 LYS 102 HG2 0.12 -0.01 -0.16 -0.04 1.46 1.37 3nn9A1 LYS 102 HG3 0.11 -0.08 0.14 -0.04 1.46 1.59 3nn9A1 LYS 102 HD2 0.20 0.04 0.04 -0.04 1.69 1.92 3nn9A1 LYS 102 HD3 0.29 -0.01 -0.03 -0.04 1.68 1.89 3nn9A1 LYS 102 HE2 0.27 0.03 -0.05 -0.04 2.99 3.20 3nn9A1 LYS 102 HE3 0.19 -0.03 -0.04 -0.04 2.99 3.06 3nn9A1 ASP 103 H 0.17 0.16 0.23 -0.55 8.40 8.41 3nn9A1 ASP 103 HA 0.17 0.54 0.99 -0.75 4.63 5.59 3nn9A1 ASP 103 HB2 0.30 0.12 -0.40 -0.04 2.71 2.69 3nn9A1 ASP 103 HB3 0.65 -0.03 -0.21 -0.04 2.70 3.07 3nn9A1 ASN 104 H 0.11 0.09 0.16 -0.55 8.53 8.34 3nn9A1 ASN 104 HA 0.08 0.11 0.38 -0.75 4.76 4.58 3nn9A1 ASN 104 HB2 0.07 0.20 -0.28 -0.04 2.88 2.84 3nn9A1 ASN 104 HB3 0.07 -0.07 0.12 -0.04 2.79 2.86 3nn9A1 ASN 104 HD21 0.10 0.03 -0.14 -0.04 7.03 6.99 3nn9A1 ASN 104 HD22 0.08 0.11 -0.25 -0.04 7.74 7.64 3nn9A1 ALA 105 H 0.06 -0.03 -0.19 -0.55 8.40 7.69 3nn9A1 ALA 105 HA -0.01 0.17 0.50 -0.75 4.34 4.25 3nn9A1 ALA 105 HB3 -0.05 0.05 0.11 -0.04 1.41 1.48 3nn9A1 VAL 106 H 0.05 0.08 -0.15 -0.55 8.24 7.66 3nn9A1 VAL 106 HA -0.02 0.12 0.37 -0.75 4.13 3.84 3nn9A1 VAL 106 HB 0.12 -0.07 -0.06 -0.04 2.12 2.07 3nn9A1 VAL 106 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3nn9A1 VAL 106 HG23 0.00 0.03 -0.24 -0.04 0.95 0.71 3nn9A1 ARG 107 H 0.11 0.08 -0.23 -0.55 8.46 7.87 3nn9A1 ARG 107 HA 0.17 -0.00 0.37 -0.75 4.34 4.11 3nn9A1 ARG 107 HB2 0.08 0.11 0.12 -0.04 1.90 2.17 3nn9A1 ARG 107 HB3 0.07 0.05 -0.07 -0.04 1.80 1.81 3nn9A1 ARG 107 HG2 0.11 0.02 -0.07 -0.04 1.67 1.68 3nn9A1 ARG 107 HG3 0.12 -0.16 -0.21 -0.04 1.67 1.38 3nn9A1 ARG 107 HD2 0.07 0.01 -0.10 -0.04 3.22 3.16 3nn9A1 ARG 107 HD3 0.07 0.01 0.02 -0.04 3.22 3.28 3nn9A1 ILE 108 H 0.05 0.49 -0.09 -0.55 8.25 8.14 3nn9A1 ILE 108 HA 0.01 0.07 0.25 -0.75 4.18 3.76 3nn9A1 ILE 108 HB 0.01 0.10 0.08 -0.04 1.89 2.04 3nn9A1 ILE 108 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.42 3nn9A1 ILE 108 HG13 0.04 -0.05 0.04 -0.04 1.21 1.19 3nn9A1 ILE 108 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.77 3nn9A1 ILE 108 HD13 0.03 0.04 -0.02 -0.04 0.88 0.89 3nn9A1 GLY 109 H 0.01 0.44 -0.34 -0.55 8.43 8.00 3nn9A1 GLY 109 HA2 -0.05 -0.06 0.48 -0.51 4.01 3.86 3nn9A1 GLY 109 HA3 -0.05 0.06 0.32 -0.51 4.01 3.83 3nn9A1 GLU 110 H 0.09 0.42 -0.35 -0.55 8.60 8.21 3nn9A1 GLU 110 HA -0.00 -0.00 0.43 -0.75 4.29 3.96 3nn9A1 GLU 110 HB2 -0.26 -0.03 0.12 -0.04 2.09 1.89 3nn9A1 GLU 110 HB3 -0.11 0.14 0.09 -0.04 1.99 2.07 3nn9A1 GLU 110 HG2 -0.78 0.02 -0.00 -0.04 2.34 1.53 3nn9A1 GLU 110 HG3 -0.43 -0.11 -0.01 -0.04 2.34 1.75 3nn9A1 ASP 111 H -0.03 0.32 -0.49 -0.55 8.40 7.65 3nn9A1 ASP 111 HA -0.04 0.11 0.66 -0.75 4.63 4.61 3nn9A1 ASP 111 HB2 -0.08 0.03 -0.29 -0.04 2.71 2.33 3nn9A1 ASP 111 HB3 -0.05 0.00 0.01 -0.04 2.70 2.62 3nn9A1 SER 112 H -0.03 0.42 0.15 -0.55 8.46 8.46 3nn9A1 SER 112 HA -0.00 0.09 0.69 -0.75 4.49 4.51 3nn9A1 SER 112 HB2 -0.03 0.10 -0.14 -0.04 3.95 3.84 3nn9A1 SER 112 HB3 -0.02 -0.11 -0.02 -0.04 3.93 3.75 3nn9A1 ASP 113 H 0.01 0.15 0.07 -0.55 8.40 8.08 3nn9A1 ASP 113 HA -0.09 0.20 0.89 -0.75 4.63 4.88 3nn9A1 ASP 113 HB2 -0.19 -0.09 0.27 -0.04 2.71 2.65 3nn9A1 ASP 113 HB3 -0.19 0.00 0.11 -0.04 2.70 2.58 3nn9A1 VAL 114 H -0.12 0.41 0.07 -0.55 8.24 8.04 3nn9A1 VAL 114 HA -0.23 0.23 0.80 -0.75 4.13 4.18 3nn9A1 VAL 114 HB -0.14 -0.03 0.15 -0.04 2.12 2.06 3nn9A1 VAL 114 HG13 -0.22 0.07 -0.08 -0.04 0.97 0.70 3nn9A1 VAL 114 HG23 -0.11 -0.03 -0.32 -0.04 0.95 0.45 3nn9A1 LEU 115 H -0.28 0.69 0.19 -0.55 8.37 8.41 3nn9A1 LEU 115 HA -0.18 0.12 0.79 -0.75 4.35 4.32 3nn9A1 LEU 115 HB2 -0.27 0.01 -0.03 -0.04 1.64 1.30 3nn9A1 LEU 115 HB3 -0.16 -0.01 0.06 -0.04 1.64 1.49 3nn9A1 LEU 115 HG -0.22 -0.08 -0.34 -0.04 1.64 0.95 3nn9A1 LEU 115 HD13 -0.19 0.00 -0.24 -0.04 0.93 0.46 3nn9A1 LEU 115 HD23 -0.13 -0.02 -0.18 -0.04 0.89 0.51 3nn9A1 VAL 116 H -0.13 0.47 0.28 -0.55 8.24 8.31 3nn9A1 VAL 116 HA -0.18 0.01 0.60 -0.75 4.13 3.80 3nn9A1 VAL 116 HB -0.07 -0.07 0.12 -0.04 2.12 2.06 3nn9A1 VAL 116 HG13 -0.01 0.05 0.05 -0.04 0.97 1.02 3nn9A1 VAL 116 HG23 -0.21 -0.03 -0.21 -0.04 0.95 0.46 3nn9A1 THR 117 H -0.10 0.03 0.21 -0.55 8.28 7.87 3nn9A1 THR 117 HA -0.03 0.34 0.64 -0.75 4.39 4.58 3nn9A1 THR 117 HB -0.01 -0.00 -0.02 -0.04 4.32 4.25 3nn9A1 THR 117 HG23 -0.21 -0.01 -0.44 -0.04 1.22 0.52 3nn9A1 ARG 118 H 0.01 0.62 0.30 -0.55 8.46 8.83 3nn9A1 ARG 118 HA -0.02 -0.05 0.10 -0.75 4.34 3.61 3nn9A1 ARG 118 HB2 -0.03 0.16 -0.02 -0.04 1.90 1.97 3nn9A1 ARG 118 HB3 -0.08 -0.04 0.09 -0.04 1.80 1.73 3nn9A1 ARG 118 HG2 -0.05 -0.14 0.02 -0.04 1.67 1.45 3nn9A1 ARG 118 HG3 -0.03 0.19 0.05 -0.04 1.67 1.84 3nn9A1 ARG 118 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 3nn9A1 ARG 118 HD3 -0.10 0.09 0.02 -0.04 3.22 3.19 3nn9A1 GLU 119 H -0.09 0.11 0.15 -0.55 8.60 8.23 3nn9A1 GLU 119 HA 0.03 0.06 0.37 -0.75 4.29 4.00 3nn9A1 GLU 119 HB2 0.07 0.08 0.04 -0.04 2.09 2.25 3nn9A1 GLU 119 HB3 0.14 0.03 0.25 -0.04 1.99 2.38 3nn9A1 GLU 119 HG2 0.10 0.02 0.07 -0.04 2.34 2.48 3nn9A1 GLU 119 HG3 -0.15 -0.01 0.10 -0.04 2.34 2.24 3nn9A1 PRO 120 HA -0.04 0.16 0.62 -0.51 4.44 4.67 3nn9A1 PRO 120 HB2 -0.28 0.03 0.02 -0.04 2.28 2.00 3nn9A1 PRO 120 HB3 0.00 -0.07 -0.01 -0.04 2.02 1.90 3nn9A1 PRO 120 HG2 -0.09 0.05 -0.09 -0.04 2.03 1.86 3nn9A1 PRO 120 HG3 -0.02 -0.00 -0.05 -0.04 2.03 1.92 3nn9A1 PRO 120 HD2 0.07 0.05 0.15 -0.04 3.68 3.91 3nn9A1 PRO 120 HD3 0.01 -0.02 -0.06 -0.04 3.65 3.54 3nn9A1 TYR 121 H -0.41 0.60 0.26 -0.55 8.29 8.19 3nn9A1 TYR 121 HA -1.58 0.06 -0.04 -0.75 4.56 2.24 3nn9A1 TYR 121 HB2 -0.15 -0.16 0.23 -0.04 3.06 2.94 3nn9A1 TYR 121 HB3 -0.23 0.39 0.25 -0.04 2.98 3.35 3nn9A1 TYR 121 HD2 -0.13 0.14 -0.40 -0.04 7.15 6.73 3nn9A1 TYR 121 HE2 -0.23 0.01 -0.27 -0.04 6.85 6.32 3nn9A1 VAL 122 H 0.06 0.33 0.15 -0.55 8.24 8.24 3nn9A1 VAL 122 HA -0.12 0.27 0.99 -0.75 4.13 4.52 3nn9A1 VAL 122 HB -1.12 -0.03 -0.05 -0.04 2.12 0.88 3nn9A1 VAL 122 HG13 -0.47 -0.00 -0.22 -0.04 0.97 0.24 3nn9A1 VAL 122 HG23 -0.18 -0.02 -0.33 -0.04 0.95 0.38 3nn9A1 SER 123 H 0.09 0.66 0.33 -0.55 8.46 8.99 3nn9A1 SER 123 HA 0.12 0.17 0.93 -0.75 4.49 4.96 3nn9A1 SER 123 HB2 -0.19 -0.01 -0.23 -0.04 3.95 3.48 3nn9A1 SER 123 HB3 -0.10 -0.02 -0.10 -0.04 3.93 3.66 3nn9A1 CYS 124 H 0.27 0.24 0.24 -0.55 8.50 8.70 3nn9A1 CYS 124 HA 0.11 0.12 1.12 -0.75 4.58 5.18 3nn9A1 CYS 124 HB2 0.44 -0.03 0.14 -0.04 2.97 3.48 3nn9A1 CYS 124 HB3 0.26 0.23 0.03 -0.04 2.97 3.45 3nn9A1 ASP 125 H -0.03 0.69 0.31 -0.55 8.40 8.81 3nn9A1 ASP 125 HA -0.66 0.10 0.65 -0.75 4.63 3.97 3nn9A1 ASP 125 HB2 -0.15 0.14 0.17 -0.04 2.71 2.83 3nn9A1 ASP 125 HB3 -0.36 -0.06 0.07 -0.04 2.70 2.31 3nn9A1 PRO 126 HA -0.69 0.07 0.38 -0.51 4.44 3.69 3nn9A1 PRO 126 HB2 -0.40 0.02 0.02 -0.04 2.28 1.88 3nn9A1 PRO 126 HB3 -0.46 0.10 0.07 -0.04 2.02 1.70 3nn9A1 PRO 126 HG2 -0.70 0.21 0.01 -0.04 2.03 1.52 3nn9A1 PRO 126 HG3 -2.07 0.00 -0.00 -0.04 2.03 -0.08 3nn9A1 PRO 126 HD2 -0.84 0.12 0.13 -0.04 3.68 3.05 3nn9A1 PRO 126 HD3 -2.06 0.05 0.13 -0.04 3.65 1.72 3nn9A1 ASP 127 H -0.24 -0.04 -0.24 -0.55 8.40 7.33 3nn9A1 ASP 127 HA -0.04 0.23 0.87 -0.75 4.63 4.93 3nn9A1 ASP 127 HB2 -0.05 0.01 -0.03 -0.04 2.71 2.59 3nn9A1 ASP 127 HB3 -0.07 0.04 -0.03 -0.04 2.70 2.60 3nn9A1 GLU 128 H -0.11 0.00 -0.05 -0.55 8.60 7.90 3nn9A1 GLU 128 HA -0.02 0.14 -0.25 -0.75 4.29 3.40 3nn9A1 GLU 128 HB2 -0.07 0.12 0.02 -0.04 2.09 2.13 3nn9A1 GLU 128 HB3 -0.05 0.15 0.26 -0.04 1.99 2.31 3nn9A1 GLU 128 HG2 -0.06 0.01 -0.17 -0.04 2.34 2.08 3nn9A1 GLU 128 HG3 -0.07 -0.12 -0.04 -0.04 2.34 2.07 3nn9A1 CYS 129 H 0.01 0.17 0.10 -0.55 8.50 8.24 3nn9A1 CYS 129 HA 0.06 0.09 0.97 -0.75 4.58 4.95 3nn9A1 CYS 129 HB2 0.14 -0.01 0.10 -0.04 2.97 3.15 3nn9A1 CYS 129 HB3 0.14 0.05 -0.03 -0.04 2.97 3.09 3nn9A1 ARG 130 H 0.00 0.71 0.33 -0.55 8.46 8.96 3nn9A1 ARG 130 HA -0.33 0.03 0.68 -0.75 4.34 3.97 3nn9A1 ARG 130 HB2 -0.12 -0.03 -0.03 -0.04 1.90 1.68 3nn9A1 ARG 130 HB3 -0.47 0.16 0.01 -0.04 1.80 1.46 3nn9A1 ARG 130 HG2 -0.20 0.01 -0.15 -0.04 1.67 1.29 3nn9A1 ARG 130 HG3 -0.11 -0.07 -0.54 -0.04 1.67 0.91 3nn9A1 ARG 130 HD2 -0.09 -0.03 -0.17 -0.04 3.22 2.89 3nn9A1 ARG 130 HD3 -0.09 -0.03 -0.17 -0.04 3.22 2.89 3nn9A1 PHE 131 H -0.70 0.42 0.14 -0.55 8.34 7.64 3nn9A1 PHE 131 HA -0.58 0.18 0.76 -0.75 4.62 4.22 3nn9A1 PHE 131 HB2 -1.75 0.08 -0.02 -0.04 3.15 1.42 3nn9A1 PHE 131 HB3 -1.70 0.04 -0.02 -0.04 3.06 1.33 3nn9A1 PHE 131 HD2 -0.09 0.12 -0.12 -0.04 7.28 7.15 3nn9A1 PHE 131 HE2 -0.01 0.02 -0.17 -0.04 7.38 7.18 3nn9A1 PHE 131 HZ -0.05 -0.09 -0.33 -0.04 7.32 6.80 3nn9A1 TYR 132 H -0.57 0.57 0.37 -0.55 8.29 8.11 3nn9A1 TYR 132 HA -0.40 0.33 0.88 -0.75 4.56 4.63 3nn9A1 TYR 132 HB2 -1.35 -0.08 -0.20 -0.04 3.06 1.40 3nn9A1 TYR 132 HB3 -0.76 0.02 -0.11 -0.04 2.98 2.09 3nn9A1 TYR 132 HD2 -0.34 0.03 -0.27 -0.04 7.15 6.53 3nn9A1 TYR 132 HE2 -0.13 0.00 -0.17 -0.04 6.85 6.52 3nn9A1 ALA 133 H 0.10 0.55 0.34 -0.55 8.40 8.84 3nn9A1 ALA 133 HA 0.07 0.23 0.36 -0.75 4.34 4.24 3nn9A1 ALA 133 HB3 0.27 0.03 -0.24 -0.04 1.41 1.43 3nn9A1 LEU 134 H 0.08 0.58 0.19 -0.55 8.37 8.68 3nn9A1 LEU 134 HA 0.06 0.15 0.78 -0.75 4.35 4.59 3nn9A1 LEU 134 HB2 0.10 0.05 0.16 -0.04 1.64 1.91 3nn9A1 LEU 134 HB3 0.08 0.09 0.06 -0.04 1.64 1.84 3nn9A1 LEU 134 HG 0.11 0.10 -0.06 -0.04 1.64 1.75 3nn9A1 LEU 134 HD13 0.09 -0.04 -0.28 -0.04 0.93 0.66 3nn9A1 LEU 134 HD23 0.14 -0.01 -0.21 -0.04 0.89 0.77 3nn9A1 SER 135 H 0.03 0.57 0.39 -0.55 8.46 8.90 3nn9A1 SER 135 HA -0.04 0.12 0.43 -0.75 4.49 4.25 3nn9A1 SER 135 HB2 -0.04 0.01 0.09 -0.04 3.95 3.97 3nn9A1 SER 135 HB3 -0.01 -0.03 0.22 -0.04 3.93 4.08 3nn9A1 GLN 136 H -0.03 0.27 0.32 -0.55 8.47 8.48 3nn9A1 GLN 136 HA 0.06 0.11 0.43 -0.75 4.36 4.21 3nn9A1 GLN 136 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 3nn9A1 GLN 136 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 3nn9A1 GLN 136 HG2 0.02 0.07 -0.33 -0.04 2.40 2.12 3nn9A1 GLN 136 HG3 0.03 0.04 -0.11 -0.04 2.39 2.31 3nn9A1 GLN 136 HE21 0.06 0.28 -0.04 -0.04 6.97 7.23 3nn9A1 GLN 136 HE22 0.03 0.12 -0.04 -0.04 7.69 7.76 3nn9A1 GLY 137 H -0.02 -0.06 0.15 -0.55 8.43 7.96 3nn9A1 GLY 137 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.74 3nn9A1 GLY 137 HA3 0.03 0.20 0.40 -0.51 4.01 4.13 3nn9A1 THR 138 H -0.06 0.24 0.08 -0.55 8.28 7.99 3nn9A1 THR 138 HA -0.05 0.11 0.59 -0.75 4.39 4.29 3nn9A1 THR 138 HB -0.03 0.09 -0.46 -0.04 4.32 3.88 3nn9A1 THR 138 HG23 0.06 -0.09 -0.09 -0.04 1.22 1.07 3nn9A1 THR 139 H -0.05 0.08 0.10 -0.55 8.28 7.85 3nn9A1 THR 139 HA -0.14 0.24 0.84 -0.75 4.39 4.57 3nn9A1 THR 139 HB -0.11 0.05 0.11 -0.04 4.32 4.32 3nn9A1 THR 139 HG23 -0.14 -0.00 -0.23 -0.04 1.22 0.81 3nn9A1 ILE 140 H -0.21 0.51 0.21 -0.55 8.25 8.21 3nn9A1 ILE 140 HA -0.42 0.05 0.30 -0.75 4.18 3.35 3nn9A1 ILE 140 HB -0.25 0.09 0.06 -0.04 1.89 1.75 3nn9A1 ILE 140 HG12 -0.43 -0.04 -0.11 -0.04 1.49 0.87 3nn9A1 ILE 140 HG13 -0.27 0.17 -0.08 -0.04 1.21 0.98 3nn9A1 ILE 140 HG23 -1.21 -0.01 -0.09 -0.04 0.93 -0.42 3nn9A1 ILE 140 HD13 -0.33 -0.02 -0.08 -0.04 0.88 0.41 3nn9A1 ARG 141 H -0.09 0.05 -0.17 -0.55 8.46 7.70 3nn9A1 ARG 141 HA 0.04 0.17 0.65 -0.75 4.34 4.44 3nn9A1 ARG 141 HB2 -0.00 0.07 0.07 -0.04 1.90 2.00 3nn9A1 ARG 141 HB3 -0.01 -0.07 -0.01 -0.04 1.80 1.67 3nn9A1 ARG 141 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 3nn9A1 ARG 141 HG3 0.06 -0.04 0.12 -0.04 1.67 1.76 3nn9A1 ARG 141 HD2 0.21 -0.07 -0.05 -0.04 3.22 3.26 3nn9A1 ARG 141 HD3 0.04 0.27 0.11 -0.04 3.22 3.61 3nn9A1 GLY 142 H -0.05 0.20 -0.29 -0.55 8.43 7.75 3nn9A1 GLY 142 HA2 -0.00 0.13 0.68 -0.51 4.01 4.31 3nn9A1 GLY 142 HA3 0.01 -0.07 0.31 -0.51 4.01 3.74 3nn9A1 LYS 143 H -0.07 0.13 0.17 -0.55 8.42 8.10 3nn9A1 LYS 143 HA -0.03 0.14 0.31 -0.75 4.32 3.98 3nn9A1 LYS 143 HB2 -0.26 -0.04 0.16 -0.04 1.87 1.69 3nn9A1 LYS 143 HB3 -0.18 0.04 0.08 -0.04 1.79 1.68 3nn9A1 LYS 143 HG2 -0.06 0.05 0.07 -0.04 1.46 1.49 3nn9A1 LYS 143 HG3 -0.06 -0.00 0.12 -0.04 1.46 1.48 3nn9A1 LYS 143 HD2 -0.11 -0.02 0.06 -0.04 1.69 1.57 3nn9A1 LYS 143 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 3nn9A1 LYS 143 HE2 -0.04 0.03 0.04 -0.04 2.99 2.98 3nn9A1 LYS 143 HE3 -0.04 0.01 0.06 -0.04 2.99 2.98 3nn9A1 HIS 144 H -0.09 0.02 -0.22 -0.55 8.41 7.58 3nn9A1 HIS 144 HA -0.02 0.14 0.37 -0.75 4.63 4.38 3nn9A1 HIS 144 HB2 -0.04 -0.03 -0.02 -0.04 3.26 3.12 3nn9A1 HIS 144 HB3 -0.05 0.10 0.10 -0.04 3.20 3.31 3nn9A1 HIS 144 HD2 -0.05 -0.06 0.04 -0.04 6.97 6.86 3nn9A1 HIS 144 HE1 -0.07 0.00 0.00 -0.04 7.75 7.64 3nn9A1 SER 145 H 0.06 0.38 -0.59 -0.55 8.46 7.77 3nn9A1 SER 145 HA 0.08 0.06 0.43 -0.75 4.49 4.31 3nn9A1 SER 145 HB2 0.09 -0.18 0.06 -0.04 3.95 3.88 3nn9A1 SER 145 HB3 -0.04 0.08 -0.01 -0.04 3.93 3.92 3nn9A1 ASN 146 H 0.10 0.38 -0.25 -0.55 8.53 8.21 3nn9A1 ASN 146 HA 0.29 0.03 0.39 -0.75 4.76 4.72 3nn9A1 ASN 146 HB2 0.03 -0.01 0.14 -0.04 2.88 3.00 3nn9A1 ASN 146 HB3 0.00 0.05 0.18 -0.04 2.79 2.97 3nn9A1 ASN 146 HD21 -0.65 -0.03 -0.00 -0.04 7.03 6.31 3nn9A1 ASN 146 HD22 -0.31 0.00 0.03 -0.04 7.74 7.42 3nn9A1 GLY 147 H 0.24 0.51 0.33 -0.55 8.43 8.96 3nn9A1 GLY 147 HA2 0.24 -0.04 0.37 -0.51 4.01 4.07 3nn9A1 GLY 147 HA3 0.19 0.21 0.84 -0.51 4.01 4.74 3nn9A1 THR 148 H 0.16 0.37 -0.00 -0.55 8.28 8.26 3nn9A1 THR 148 HA 0.12 0.17 0.51 -0.75 4.39 4.44 3nn9A1 THR 148 HB 0.08 0.09 0.24 -0.04 4.32 4.69 3nn9A1 THR 148 HG23 0.09 0.01 -0.04 -0.04 1.22 1.23 3nn9A1 ILE 149 H -0.03 0.06 -0.61 -0.55 8.25 7.12 3nn9A1 ILE 149 HA -0.08 0.15 0.51 -0.75 4.18 4.00 3nn9A1 ILE 149 HB -0.13 -0.04 -0.08 -0.04 1.89 1.60 3nn9A1 ILE 149 HG12 -0.15 0.02 0.05 -0.04 1.49 1.36 3nn9A1 ILE 149 HG13 -0.14 0.13 -0.17 -0.04 1.21 0.99 3nn9A1 ILE 149 HG23 -0.49 -0.01 -0.16 -0.04 0.93 0.23 3nn9A1 ILE 149 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.54 3nn9A1 HIS 150 H -0.07 0.29 -0.04 -0.55 8.41 8.05 3nn9A1 HIS 150 HA -0.03 -0.00 0.49 -0.75 4.63 4.33 3nn9A1 HIS 150 HB2 0.01 0.10 0.08 -0.04 3.26 3.42 3nn9A1 HIS 150 HB3 -0.03 -0.06 0.03 -0.04 3.20 3.10 3nn9A1 HIS 150 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 3nn9A1 HIS 150 HE1 0.05 -0.03 0.04 -0.04 7.75 7.76 3nn9A1 ASP 151 H -0.00 0.04 0.18 -0.55 8.40 8.07 3nn9A1 ASP 151 HA -0.00 0.24 0.33 -0.75 4.63 4.44 3nn9A1 ASP 151 HB2 -0.09 -0.08 0.11 -0.04 2.71 2.61 3nn9A1 ASP 151 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 3nn9A1 ARG 152 H -0.11 0.18 0.01 -0.55 8.46 7.98 3nn9A1 ARG 152 HA -0.19 0.21 0.91 -0.75 4.34 4.51 3nn9A1 ARG 152 HB2 -0.56 -0.06 0.02 -0.04 1.90 1.26 3nn9A1 ARG 152 HB3 -1.61 0.01 -0.02 -0.04 1.80 0.14 3nn9A1 ARG 152 HG2 -1.01 0.15 -0.16 -0.04 1.67 0.61 3nn9A1 ARG 152 HG3 -0.44 -0.11 -0.27 -0.04 1.67 0.81 3nn9A1 ARG 152 HD2 -0.76 -0.06 -0.05 -0.04 3.22 2.30 3nn9A1 ARG 152 HD3 -1.72 0.02 -0.10 -0.04 3.22 1.37 3nn9A1 SER 153 H 0.11 0.46 0.26 -0.55 8.46 8.75 3nn9A1 SER 153 HA -0.11 0.09 0.60 -0.75 4.49 4.33 3nn9A1 SER 153 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 3nn9A1 SER 153 HB3 0.00 0.17 -0.51 -0.04 3.93 3.55 3nn9A1 GLN 154 H -0.56 0.17 0.12 -0.55 8.47 7.66 3nn9A1 GLN 154 HA -0.10 0.18 0.78 -0.75 4.36 4.46 3nn9A1 GLN 154 HB2 -0.79 0.01 0.12 -0.04 2.15 1.45 3nn9A1 GLN 154 HB3 -0.22 0.04 0.13 -0.04 2.02 1.94 3nn9A1 GLN 154 HG2 -0.08 0.03 0.02 -0.04 2.40 2.32 3nn9A1 GLN 154 HG3 -0.07 -0.00 -0.05 -0.04 2.39 2.22 3nn9A1 GLN 154 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.90 3nn9A1 GLN 154 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 3nn9A1 TYR 155 H -0.31 0.05 -0.38 -0.55 8.29 7.10 3nn9A1 TYR 155 HA 0.01 0.16 0.42 -0.75 4.56 4.40 3nn9A1 TYR 155 HB2 0.01 0.14 -0.12 -0.04 3.06 3.05 3nn9A1 TYR 155 HB3 -0.02 0.04 0.02 -0.04 2.98 2.98 3nn9A1 TYR 155 HD2 0.00 0.11 -0.13 -0.04 7.15 7.08 3nn9A1 TYR 155 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 3nn9A1 ARG 156 H 0.07 0.06 -0.35 -0.55 8.46 7.68 3nn9A1 ARG 156 HA 0.07 0.10 0.26 -0.75 4.34 4.02 3nn9A1 ARG 156 HB2 0.16 -0.11 -0.17 -0.04 1.90 1.73 3nn9A1 ARG 156 HB3 0.10 0.10 -0.04 -0.04 1.80 1.93 3nn9A1 ARG 156 HG2 0.10 0.03 -0.09 -0.04 1.67 1.66 3nn9A1 ARG 156 HG3 0.12 -0.21 -0.11 -0.04 1.67 1.43 3nn9A1 ARG 156 HD2 0.09 0.01 -0.14 -0.04 3.22 3.14 3nn9A1 ARG 156 HD3 0.17 -0.02 0.06 -0.04 3.22 3.39 3nn9A1 ALA 157 H 0.03 0.27 0.26 -0.55 8.40 8.41 3nn9A1 ALA 157 HA -0.02 -0.12 0.80 -0.75 4.34 4.25 3nn9A1 ALA 157 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.32 3nn9A1 LEU 158 H -0.05 0.39 0.24 -0.55 8.37 8.40 3nn9A1 LEU 158 HA 0.04 0.23 0.79 -0.75 4.35 4.66 3nn9A1 LEU 158 HB2 0.02 0.04 -0.01 -0.04 1.64 1.66 3nn9A1 LEU 158 HB3 -0.05 -0.12 0.11 -0.04 1.64 1.53 3nn9A1 LEU 158 HG 0.10 -0.03 -0.27 -0.04 1.64 1.40 3nn9A1 LEU 158 HD13 0.11 0.04 -0.10 -0.04 0.93 0.93 3nn9A1 LEU 158 HD23 0.06 -0.02 -0.17 -0.04 0.89 0.72 3nn9A1 ILE 159 H 0.07 0.63 0.40 -0.55 8.25 8.80 3nn9A1 ILE 159 HA -0.02 0.27 1.02 -0.75 4.18 4.70 3nn9A1 ILE 159 HB 0.07 0.00 -0.03 -0.04 1.89 1.89 3nn9A1 ILE 159 HG12 0.03 -0.00 -0.02 -0.04 1.49 1.46 3nn9A1 ILE 159 HG13 0.22 -0.02 0.03 -0.04 1.21 1.40 3nn9A1 ILE 159 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.55 3nn9A1 ILE 159 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.55 3nn9A1 SER 160 H -0.07 0.64 0.37 -0.55 8.46 8.85 3nn9A1 SER 160 HA -0.57 0.27 0.95 -0.75 4.49 4.39 3nn9A1 SER 160 HB2 -0.92 0.06 0.04 -0.04 3.95 3.09 3nn9A1 SER 160 HB3 -1.28 -0.06 -0.02 -0.04 3.93 2.53 3nn9A1 TRP 161 H -0.66 0.61 0.25 -0.55 7.97 7.63 3nn9A1 TRP 161 HA -0.15 0.24 0.77 -0.75 4.62 4.73 3nn9A1 TRP 161 HB2 -0.09 0.09 -0.09 -0.04 3.23 3.10 3nn9A1 TRP 161 HB3 -0.11 -0.05 -0.33 -0.04 3.23 2.70 3nn9A1 TRP 161 HD1 -0.04 0.05 -0.50 -0.04 7.22 6.69 3nn9A1 TRP 161 HE1 0.30 0.18 -0.11 -0.04 10.20 10.53 3nn9A1 TRP 161 HE3 -0.15 -0.06 -0.52 -0.04 7.59 6.82 3nn9A1 TRP 161 HZ2 -0.07 -0.04 -0.15 -0.04 7.44 7.13 3nn9A1 TRP 161 HZ3 -0.14 0.03 -0.32 -0.04 7.13 6.67 3nn9A1 TRP 161 HH2 -0.14 0.04 -0.36 -0.04 7.19 6.69 3nn9A1 PRO 162 HA -0.21 0.01 0.60 -0.51 4.44 4.33 3nn9A1 PRO 162 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.18 3nn9A1 PRO 162 HB3 -0.09 0.04 0.09 -0.04 2.02 2.02 3nn9A1 PRO 162 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 3nn9A1 PRO 162 HG3 -0.04 0.04 0.08 -0.04 2.03 2.08 3nn9A1 PRO 162 HD2 0.14 0.08 0.13 -0.04 3.68 3.99 3nn9A1 PRO 162 HD3 0.05 0.29 0.24 -0.04 3.65 4.19 3nn9A1 LEU 163 H -0.31 0.20 0.20 -0.55 8.37 7.91 3nn9A1 LEU 163 HA -1.14 -0.10 0.41 -0.75 4.35 2.76 3nn9A1 LEU 163 HB2 -0.38 0.13 0.06 -0.04 1.64 1.40 3nn9A1 LEU 163 HB3 -0.30 0.01 0.20 -0.04 1.64 1.51 3nn9A1 LEU 163 HG -0.46 0.05 -0.11 -0.04 1.64 1.07 3nn9A1 LEU 163 HD13 -0.59 -0.03 -0.13 -0.04 0.93 0.13 3nn9A1 LEU 163 HD23 -0.36 -0.00 -0.05 -0.04 0.89 0.44 3nn9A1 SER 164 H -1.30 0.12 0.22 -0.55 8.46 6.96 3nn9A1 SER 164 HA 0.01 -0.08 0.12 -0.75 4.49 3.78 3nn9A1 SER 164 HB2 -0.20 0.20 -0.65 -0.04 3.95 3.27 3nn9A1 SER 164 HB3 -0.05 0.12 0.12 -0.04 3.93 4.08 3nn9A1 SER 165 H -0.00 0.40 -0.19 -0.55 8.46 8.12 3nn9A1 SER 165 HA 0.08 0.10 0.61 -0.75 4.49 4.52 3nn9A1 SER 165 HB2 0.24 0.04 -0.05 -0.04 3.95 4.15 3nn9A1 SER 165 HB3 0.10 0.02 0.09 -0.04 3.93 4.10 3nn9A1 PRO 166 HA -0.08 0.08 0.50 -0.51 4.44 4.43 3nn9A1 PRO 166 HB2 -0.16 -0.03 -0.20 -0.04 2.28 1.85 3nn9A1 PRO 166 HB3 -0.09 0.01 0.01 -0.04 2.02 1.90 3nn9A1 PRO 166 HG2 -0.03 -0.00 -0.03 -0.04 2.03 1.92 3nn9A1 PRO 166 HG3 0.01 0.18 -0.03 -0.04 2.03 2.15 3nn9A1 PRO 166 HD2 -0.01 0.03 0.15 -0.04 3.68 3.80 3nn9A1 PRO 166 HD3 0.04 0.14 0.20 -0.04 3.65 3.99 3nn9A1 PRO 167 HA -0.99 0.08 0.55 -0.51 4.44 3.57 3nn9A1 PRO 167 HB2 -0.76 -0.01 0.00 -0.04 2.28 1.47 3nn9A1 PRO 167 HB3 -2.43 0.04 -0.07 -0.04 2.02 -0.48 3nn9A1 PRO 167 HG2 -0.54 0.07 0.12 -0.04 2.03 1.63 3nn9A1 PRO 167 HG3 -0.79 0.05 -0.04 -0.04 2.03 1.21 3nn9A1 PRO 167 HD2 -0.43 0.04 0.16 -0.04 3.68 3.41 3nn9A1 PRO 167 HD3 -1.09 0.15 0.00 -0.04 3.65 2.67 3nn9A1 THR 168 H -0.30 0.30 0.10 -0.55 8.28 7.82 3nn9A1 THR 168 HA -0.25 0.29 0.90 -0.75 4.39 4.57 3nn9A1 THR 168 HB -0.12 0.11 0.09 -0.04 4.32 4.36 3nn9A1 THR 168 HG23 -0.06 -0.14 -0.02 -0.04 1.22 0.96 3nn9A1 VAL 169 H -0.46 0.44 0.20 -0.55 8.24 7.87 3nn9A1 VAL 169 HA -0.26 0.09 0.19 -0.75 4.13 3.40 3nn9A1 VAL 169 HB -1.04 -0.02 0.14 -0.04 2.12 1.16 3nn9A1 VAL 169 HG13 -0.21 0.01 -0.06 -0.04 0.97 0.66 3nn9A1 VAL 169 HG23 -0.27 0.01 -0.13 -0.04 0.95 0.53 3nn9A1 TYR 169 H -0.46 -0.01 -0.16 -0.55 8.29 7.11 3nn9A1 TYR 169 HA -0.03 0.19 0.29 -0.75 4.56 4.25 3nn9A1 TYR 169 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 3nn9A1 TYR 169 HB3 -0.03 0.05 0.07 -0.04 2.98 3.03 3nn9A1 TYR 169 HD2 -0.04 0.05 -0.02 -0.04 7.15 7.10 3nn9A1 TYR 169 HE2 -0.03 0.01 0.02 -0.04 6.85 6.80 3nn9A1 ASN 170 H -0.04 0.03 -0.20 -0.55 8.53 7.77 3nn9A1 ASN 170 HA 0.03 0.25 0.94 -0.75 4.76 5.22 3nn9A1 ASN 170 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 3nn9A1 ASN 170 HB3 0.03 -0.09 0.00 -0.04 2.79 2.69 3nn9A1 ASN 170 HD21 0.06 0.26 0.00 -0.04 7.03 7.32 3nn9A1 ASN 170 HD22 0.05 -0.04 0.02 -0.04 7.74 7.73 3nn9A1 SER 171 H -0.04 0.19 -0.13 -0.55 8.46 7.94 3nn9A1 SER 171 HA 0.08 0.18 0.55 -0.75 4.49 4.55 3nn9A1 SER 171 HB2 -0.07 0.07 -0.10 -0.04 3.95 3.81 3nn9A1 SER 171 HB3 -0.02 -0.05 -0.19 -0.04 3.93 3.63 3nn9A1 ARG 172 H 0.00 0.48 0.30 -0.55 8.46 8.70 3nn9A1 ARG 172 HA -0.03 0.11 0.59 -0.75 4.34 4.26 3nn9A1 ARG 172 HB2 -0.04 0.04 -0.07 -0.04 1.90 1.80 3nn9A1 ARG 172 HB3 -0.07 -0.09 0.05 -0.04 1.80 1.65 3nn9A1 ARG 172 HG2 -0.05 0.08 -0.09 -0.04 1.67 1.57 3nn9A1 ARG 172 HG3 -0.03 0.01 -0.06 -0.04 1.67 1.54 3nn9A1 ARG 172 HD2 -0.06 -0.06 -0.17 -0.04 3.22 2.89 3nn9A1 ARG 172 HD3 -0.04 0.02 -0.11 -0.04 3.22 3.05 3nn9A1 VAL 173 H -0.05 0.19 0.13 -0.55 8.24 7.96 3nn9A1 VAL 173 HA -0.07 0.20 0.86 -0.75 4.13 4.36 3nn9A1 VAL 173 HB -0.08 -0.00 0.11 -0.04 2.12 2.11 3nn9A1 VAL 173 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.70 3nn9A1 VAL 173 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 3nn9A1 GLU 174 H -0.11 0.68 0.27 -0.55 8.60 8.89 3nn9A1 GLU 174 HA -0.24 0.11 0.65 -0.75 4.29 4.06 3nn9A1 GLU 174 HB2 -0.09 0.01 -0.01 -0.04 2.09 1.95 3nn9A1 GLU 174 HB3 -0.13 -0.06 -0.07 -0.04 1.99 1.69 3nn9A1 GLU 174 HG2 -0.03 0.06 -0.24 -0.04 2.34 2.08 3nn9A1 GLU 174 HG3 0.15 -0.03 -0.23 -0.04 2.34 2.19 3nn9A1 CYS 175 H -0.25 0.31 0.18 -0.55 8.50 8.20 3nn9A1 CYS 175 HA -0.65 0.15 0.33 -0.75 4.58 3.65 3nn9A1 CYS 175 HB2 -0.26 0.04 0.05 -0.04 2.97 2.76 3nn9A1 CYS 175 HB3 -1.30 0.16 -0.01 -0.04 2.97 1.78 3nn9A1 ILE 176 H -0.05 0.16 0.10 -0.55 8.25 7.91 3nn9A1 ILE 176 HA -0.06 0.14 0.99 -0.75 4.18 4.49 3nn9A1 ILE 176 HB 0.00 -0.04 0.14 -0.04 1.89 1.95 3nn9A1 ILE 176 HG12 -0.01 -0.08 -0.06 -0.04 1.49 1.30 3nn9A1 ILE 176 HG13 0.01 0.03 -0.01 -0.04 1.21 1.19 3nn9A1 ILE 176 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.89 3nn9A1 ILE 176 HD13 -0.03 0.03 -0.14 -0.04 0.88 0.70 3nn9A1 GLY 177 H -0.04 0.28 0.09 -0.55 8.43 8.22 3nn9A1 GLY 177 HA2 -0.29 -0.01 0.06 -0.51 4.01 3.26 3nn9A1 GLY 177 HA3 -0.25 0.05 0.78 -0.51 4.01 4.08 3nn9A1 TRP 178 H -0.86 0.40 0.33 -0.55 7.97 7.30 3nn9A1 TRP 178 HA 0.01 0.18 0.73 -0.75 4.62 4.79 3nn9A1 TRP 178 HB2 0.00 0.17 0.30 -0.04 3.23 3.66 3nn9A1 TRP 178 HB3 -0.01 -0.05 0.17 -0.04 3.23 3.29 3nn9A1 TRP 178 HD1 -0.05 0.15 0.14 -0.04 7.22 7.42 3nn9A1 TRP 178 HE1 -0.04 -0.05 0.09 -0.04 10.20 10.17 3nn9A1 TRP 178 HE3 0.01 0.04 -0.40 -0.04 7.59 7.19 3nn9A1 TRP 178 HZ2 -0.03 0.09 -0.32 -0.04 7.44 7.13 3nn9A1 TRP 178 HZ3 -0.01 0.12 -0.18 -0.04 7.13 7.02 3nn9A1 TRP 178 HH2 -0.05 -0.11 -0.20 -0.04 7.19 6.79 3nn9A1 SER 179 H -0.04 0.20 -0.06 -0.55 8.46 8.01 3nn9A1 SER 179 HA 0.18 0.16 0.55 -0.75 4.49 4.63 3nn9A1 SER 179 HB2 0.41 0.13 -0.03 -0.04 3.95 4.41 3nn9A1 SER 179 HB3 0.04 -0.03 0.02 -0.04 3.93 3.91 3nn9A1 SER 180 H 0.06 0.30 0.17 -0.55 8.46 8.43 3nn9A1 SER 180 HA -0.01 0.32 0.78 -0.75 4.49 4.83 3nn9A1 SER 180 HB2 0.06 0.02 0.09 -0.04 3.95 4.07 3nn9A1 SER 180 HB3 0.04 0.01 -0.37 -0.04 3.93 3.58 3nn9A1 THR 181 H -0.02 0.61 0.35 -0.55 8.28 8.67 3nn9A1 THR 181 HA -0.24 0.17 0.34 -0.75 4.39 3.91 3nn9A1 THR 181 HB -0.18 -0.06 0.16 -0.04 4.32 4.20 3nn9A1 THR 181 HG23 -0.14 -0.00 -0.19 -0.04 1.22 0.84 3nn9A1 SER 182 H -0.09 0.21 0.12 -0.55 8.46 8.16 3nn9A1 SER 182 HA -0.01 0.23 0.63 -0.75 4.49 4.58 3nn9A1 SER 182 HB2 -0.02 0.06 -0.12 -0.04 3.95 3.83 3nn9A1 SER 182 HB3 -0.10 -0.05 -0.16 -0.04 3.93 3.58 3nn9A1 CYS 183 H 0.03 0.44 0.30 -0.55 8.50 8.73 3nn9A1 CYS 183 HA 0.11 0.16 0.53 -0.75 4.58 4.63 3nn9A1 CYS 183 HB2 0.15 0.05 -0.05 -0.04 2.97 3.08 3nn9A1 CYS 183 HB3 0.09 0.25 -0.01 -0.04 2.97 3.25 3nn9A1 HIS 184 H 0.35 0.28 0.21 -0.55 8.41 8.70 3nn9A1 HIS 184 HA 0.07 0.10 0.86 -0.75 4.63 4.90 3nn9A1 HIS 184 HB2 -0.03 0.05 0.06 -0.04 3.26 3.30 3nn9A1 HIS 184 HB3 -0.01 0.08 0.18 -0.04 3.20 3.40 3nn9A1 HIS 184 HD2 -0.12 0.02 -0.09 -0.04 6.97 6.74 3nn9A1 HIS 184 HE1 -0.15 0.32 -0.69 -0.04 7.75 7.18 3nn9A1 ASP 185 H -0.01 0.66 0.29 -0.55 8.40 8.79 3nn9A1 ASP 185 HA 0.31 0.25 0.93 -0.75 4.63 5.37 3nn9A1 ASP 185 HB2 0.23 -0.07 0.12 -0.04 2.71 2.95 3nn9A1 ASP 185 HB3 0.20 0.07 0.00 -0.04 2.70 2.93 3nn9A1 GLY 186 H 0.57 0.13 -0.24 -0.55 8.43 8.34 3nn9A1 GLY 186 HA2 0.44 0.05 0.23 -0.51 4.01 4.22 3nn9A1 GLY 186 HA3 0.46 0.12 0.86 -0.51 4.01 4.94 3nn9A1 LYS 187 H 0.25 -0.02 -0.39 -0.55 8.42 7.70 3nn9A1 LYS 187 HA 0.04 0.33 0.73 -0.75 4.32 4.66 3nn9A1 LYS 187 HB2 0.08 -0.12 0.02 -0.04 1.87 1.81 3nn9A1 LYS 187 HB3 -0.04 0.06 -0.07 -0.04 1.79 1.70 3nn9A1 LYS 187 HG2 -0.15 0.14 -0.39 -0.04 1.46 1.02 3nn9A1 LYS 187 HG3 -0.27 -0.10 -0.41 -0.04 1.46 0.64 3nn9A1 LYS 187 HD2 -1.32 -0.05 -0.10 -0.04 1.69 0.18 3nn9A1 LYS 187 HD3 -0.24 0.01 -0.08 -0.04 1.68 1.32 3nn9A1 LYS 187 HE2 -0.22 0.01 -0.05 -0.04 2.99 2.69 3nn9A1 LYS 187 HE3 -0.24 0.28 -0.21 -0.04 2.99 2.77 3nn9A1 THR 188 H -0.09 0.08 0.14 -0.55 8.28 7.85 3nn9A1 THR 188 HA -0.45 0.16 0.38 -0.75 4.39 3.72 3nn9A1 THR 188 HB -0.17 0.22 -0.31 -0.04 4.32 4.02 3nn9A1 THR 188 HG23 -0.64 -0.00 -0.07 -0.04 1.22 0.46 3nn9A1 ARG 189 H -0.31 0.18 0.17 -0.55 8.46 7.96 3nn9A1 ARG 189 HA -0.16 0.18 1.07 -0.75 4.34 4.67 3nn9A1 ARG 189 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 3nn9A1 ARG 189 HB3 -0.05 -0.03 0.08 -0.04 1.80 1.75 3nn9A1 ARG 189 HG2 0.01 -0.01 -0.43 -0.04 1.67 1.20 3nn9A1 ARG 189 HG3 0.02 0.16 -0.13 -0.04 1.67 1.68 3nn9A1 ARG 189 HD2 0.08 -0.00 -0.16 -0.04 3.22 3.10 3nn9A1 ARG 189 HD3 0.07 0.02 -0.22 -0.04 3.22 3.05 3nn9A1 MET 190 H 0.04 0.56 0.38 -0.55 8.47 8.90 3nn9A1 MET 190 HA 0.14 0.39 1.09 -0.75 4.52 5.39 3nn9A1 MET 190 HB2 0.29 -0.10 0.01 -0.04 2.15 2.31 3nn9A1 MET 190 HB3 0.08 -0.03 0.13 -0.04 2.03 2.17 3nn9A1 MET 190 HG2 -0.02 0.11 -0.09 -0.04 2.63 2.59 3nn9A1 MET 190 HG3 0.08 -0.00 -0.06 -0.04 2.56 2.54 3nn9A1 MET 190 HE3 0.03 0.02 -0.13 -0.04 2.10 1.97 3nn9A1 SER 191 H 0.13 0.66 0.37 -0.55 8.46 9.08 3nn9A1 SER 191 HA 0.01 0.19 0.79 -0.75 4.49 4.72 3nn9A1 SER 191 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 3nn9A1 SER 191 HB3 -0.08 0.01 -0.05 -0.04 3.93 3.77 3nn9A1 ILE 192 H -0.01 0.62 0.21 -0.55 8.25 8.53 3nn9A1 ILE 192 HA 0.10 0.32 0.92 -0.75 4.18 4.76 3nn9A1 ILE 192 HB -0.03 -0.08 0.04 -0.04 1.89 1.78 3nn9A1 ILE 192 HG12 -0.14 0.02 -0.11 -0.04 1.49 1.22 3nn9A1 ILE 192 HG13 -0.08 -0.13 -0.78 -0.04 1.21 0.18 3nn9A1 ILE 192 HG23 0.12 0.00 -0.24 -0.04 0.93 0.77 3nn9A1 ILE 192 HD13 -0.20 -0.01 -0.19 -0.04 0.88 0.44 3nn9A1 CYS 193 H 0.08 0.35 0.17 -0.55 8.50 8.55 3nn9A1 CYS 193 HA -0.06 0.33 0.72 -0.75 4.58 4.81 3nn9A1 CYS 193 HB2 -0.05 -0.01 -0.03 -0.04 2.97 2.84 3nn9A1 CYS 193 HB3 -0.12 0.08 -0.19 -0.04 2.97 2.70 3nn9A1 ILE 194 H -0.25 0.31 0.21 -0.55 8.25 7.98 3nn9A1 ILE 194 HA -0.28 0.31 0.97 -0.75 4.18 4.43 3nn9A1 ILE 194 HB -0.36 -0.04 0.05 -0.04 1.89 1.49 3nn9A1 ILE 194 HG12 -0.05 -0.03 -0.29 -0.04 1.49 1.08 3nn9A1 ILE 194 HG13 -0.02 -0.05 -0.53 -0.04 1.21 0.57 3nn9A1 ILE 194 HG23 -0.71 0.08 -0.25 -0.04 0.93 0.01 3nn9A1 ILE 194 HD13 0.13 0.01 -0.41 -0.04 0.88 0.57 3nn9A1 SER 195 H -0.39 0.60 0.37 -0.55 8.46 8.49 3nn9A1 SER 195 HA -1.49 0.05 0.66 -0.75 4.49 2.96 3nn9A1 SER 195 HB2 -0.17 -0.02 0.11 -0.04 3.95 3.83 3nn9A1 SER 195 HB3 -0.34 0.06 -0.20 -0.04 3.93 3.41 3nn9A1 GLY 196 H 0.37 0.19 0.14 -0.55 8.43 8.58 3nn9A1 GLY 196 HA2 0.11 0.06 0.27 -0.51 4.01 3.93 3nn9A1 GLY 196 HA3 0.14 0.16 0.77 -0.51 4.01 4.57 3nn9A1 PRO 197 HA 0.04 0.15 0.69 -0.51 4.44 4.81 3nn9A1 PRO 197 HB2 0.01 -0.09 -0.02 -0.04 2.28 2.15 3nn9A1 PRO 197 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 3nn9A1 PRO 197 HG2 0.03 -0.02 -0.11 -0.04 2.03 1.90 3nn9A1 PRO 197 HG3 0.02 0.09 -0.00 -0.04 2.03 2.11 3nn9A1 PRO 197 HD2 0.06 0.28 0.12 -0.04 3.68 4.11 3nn9A1 PRO 197 HD3 0.06 0.13 0.01 -0.04 3.65 3.81 3nn9A1 ASN 198 H -0.03 0.19 0.09 -0.55 8.53 8.24 3nn9A1 ASN 198 HA -0.01 0.06 0.19 -0.75 4.76 4.25 3nn9A1 ASN 198 HB2 -0.05 0.01 0.15 -0.04 2.88 2.96 3nn9A1 ASN 198 HB3 -0.05 0.02 0.07 -0.04 2.79 2.78 3nn9A1 ASN 198 HD21 -0.13 0.05 0.02 -0.04 7.03 6.93 3nn9A1 ASN 198 HD22 -0.08 0.02 0.03 -0.04 7.74 7.67 3nn9A1 ASN 199 H -0.00 0.06 -0.28 -0.55 8.53 7.76 3nn9A1 ASN 199 HA -0.02 0.37 0.53 -0.75 4.76 4.89 3nn9A1 ASN 199 HB2 -0.01 0.06 0.20 -0.04 2.88 3.09 3nn9A1 ASN 199 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.77 3nn9A1 ASN 199 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 3nn9A1 ASN 199 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 3nn9A1 ASN 200 H 0.03 0.40 -0.49 -0.55 8.53 7.92 3nn9A1 ASN 200 HA -0.01 0.09 0.48 -0.75 4.76 4.57 3nn9A1 ASN 200 HB2 0.01 -0.10 -0.54 -0.04 2.88 2.20 3nn9A1 ASN 200 HB3 0.02 -0.02 0.12 -0.04 2.79 2.86 3nn9A1 ASN 200 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 3nn9A1 ASN 200 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.62 3nn9A1 ALA 201 H 0.00 -0.01 0.06 -0.55 8.40 7.91 3nn9A1 ALA 201 HA 0.05 0.19 0.71 -0.75 4.34 4.53 3nn9A1 ALA 201 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 3nn9A1 SER 202 H -0.13 0.64 0.39 -0.55 8.46 8.80 3nn9A1 SER 202 HA -0.10 0.04 0.71 -0.75 4.49 4.39 3nn9A1 SER 202 HB2 -0.06 0.11 -0.09 -0.04 3.95 3.88 3nn9A1 SER 202 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.92 3nn9A1 ALA 203 H -0.09 0.49 0.28 -0.55 8.40 8.53 3nn9A1 ALA 203 HA -0.07 0.30 0.80 -0.75 4.34 4.61 3nn9A1 ALA 203 HB3 -0.01 -0.03 -0.05 -0.04 1.41 1.28 3nn9A1 VAL 204 H 0.03 0.58 0.37 -0.55 8.24 8.68 3nn9A1 VAL 204 HA -0.01 0.21 0.64 -0.75 4.13 4.21 3nn9A1 VAL 204 HB -0.04 0.02 0.18 -0.04 2.12 2.24 3nn9A1 VAL 204 HG13 0.07 -0.01 -0.01 -0.04 0.97 0.98 3nn9A1 VAL 204 HG23 -0.16 -0.00 -0.13 -0.04 0.95 0.62 3nn9A1 ILE 205 H -0.04 0.83 0.32 -0.55 8.25 8.81 3nn9A1 ILE 205 HA 0.05 0.23 0.79 -0.75 4.18 4.51 3nn9A1 ILE 205 HB -0.07 -0.05 0.25 -0.04 1.89 1.98 3nn9A1 ILE 205 HG12 -0.66 -0.01 -0.11 -0.04 1.49 0.67 3nn9A1 ILE 205 HG13 -0.17 0.00 -0.12 -0.04 1.21 0.88 3nn9A1 ILE 205 HG23 -0.20 -0.00 -0.11 -0.04 0.93 0.57 3nn9A1 ILE 205 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 3nn9A1 TRP 206 H 0.35 0.67 0.40 -0.55 7.97 8.85 3nn9A1 TRP 206 HA 0.01 0.25 0.83 -0.75 4.62 4.96 3nn9A1 TRP 206 HB2 -0.01 -0.08 0.14 -0.04 3.23 3.23 3nn9A1 TRP 206 HB3 -0.00 -0.02 -0.16 -0.04 3.23 3.00 3nn9A1 TRP 206 HD1 -0.03 0.14 -0.19 -0.04 7.22 7.09 3nn9A1 TRP 206 HE1 -0.03 -0.03 -0.06 -0.04 10.20 10.04 3nn9A1 TRP 206 HE3 -0.00 -0.12 -0.66 -0.04 7.59 6.76 3nn9A1 TRP 206 HZ2 -0.02 -0.06 -0.01 -0.04 7.44 7.30 3nn9A1 TRP 206 HZ3 -0.00 0.16 -0.08 -0.04 7.13 7.16 3nn9A1 TRP 206 HH2 -0.01 -0.02 -0.03 -0.04 7.19 7.09 3nn9A1 TYR 207 H 0.18 0.64 0.25 -0.55 8.29 8.81 3nn9A1 TYR 207 HA 0.06 0.19 0.85 -0.75 4.56 4.91 3nn9A1 TYR 207 HB2 0.02 -0.06 -0.28 -0.04 3.06 2.70 3nn9A1 TYR 207 HB3 0.02 0.11 -0.04 -0.04 2.98 3.03 3nn9A1 TYR 207 HD2 0.03 0.06 -0.17 -0.04 7.15 7.03 3nn9A1 TYR 207 HE2 0.07 0.03 -0.09 -0.04 6.85 6.82 3nn9A1 ASN 208 H -0.44 0.25 0.14 -0.55 8.53 7.93 3nn9A1 ASN 208 HA -0.17 -0.05 0.37 -0.75 4.76 4.16 3nn9A1 ASN 208 HB2 -0.27 -0.08 -0.14 -0.04 2.88 2.34 3nn9A1 ASN 208 HB3 -0.02 0.16 0.09 -0.04 2.79 2.99 3nn9A1 ASN 208 HD21 -0.02 0.00 0.01 -0.04 7.03 6.99 3nn9A1 ASN 208 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 3nn9A1 ARG 209 H 0.08 0.08 -0.20 -0.55 8.46 7.86 3nn9A1 ARG 209 HA 0.21 0.02 0.19 -0.75 4.34 4.01 3nn9A1 ARG 209 HB2 0.07 0.19 -0.01 -0.04 1.90 2.11 3nn9A1 ARG 209 HB3 0.12 0.01 0.19 -0.04 1.80 2.08 3nn9A1 ARG 209 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.56 3nn9A1 ARG 209 HG3 0.02 -0.03 -0.16 -0.04 1.67 1.45 3nn9A1 ARG 209 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 3nn9A1 ARG 209 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 3nn9A1 ARG 210 H 0.18 0.34 -0.42 -0.55 8.46 8.01 3nn9A1 ARG 210 HA 0.00 0.19 0.87 -0.75 4.34 4.65 3nn9A1 ARG 210 HB2 0.03 0.07 0.03 -0.04 1.90 1.99 3nn9A1 ARG 210 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.73 3nn9A1 ARG 210 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 3nn9A1 ARG 210 HG3 0.06 0.06 -0.28 -0.04 1.67 1.47 3nn9A1 ARG 210 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 3nn9A1 ARG 210 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.15 3nn9A1 PRO 211 HA -1.07 0.05 0.59 -0.51 4.44 3.51 3nn9A1 PRO 211 HB2 -0.46 0.04 -0.06 -0.04 2.28 1.77 3nn9A1 PRO 211 HB3 -1.03 -0.01 0.02 -0.04 2.02 0.96 3nn9A1 PRO 211 HG2 -0.37 0.02 0.08 -0.04 2.03 1.72 3nn9A1 PRO 211 HG3 -0.78 0.02 0.06 -0.04 2.03 1.29 3nn9A1 PRO 211 HD2 -0.32 0.10 0.20 -0.04 3.68 3.61 3nn9A1 PRO 211 HD3 -0.57 0.15 0.22 -0.04 3.65 3.41 3nn9A1 VAL 212 H -0.23 0.61 0.42 -0.55 8.24 8.50 3nn9A1 VAL 212 HA -0.09 0.09 0.74 -0.75 4.13 4.12 3nn9A1 VAL 212 HB -0.03 0.00 0.20 -0.04 2.12 2.25 3nn9A1 VAL 212 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.91 3nn9A1 VAL 212 HG23 0.01 0.03 -0.18 -0.04 0.95 0.76 3nn9A1 THR 213 H -0.06 0.27 0.33 -0.55 8.28 8.28 3nn9A1 THR 213 HA -0.00 0.10 0.81 -0.75 4.39 4.55 3nn9A1 THR 213 HB 0.04 -0.00 0.21 -0.04 4.32 4.53 3nn9A1 THR 213 HG23 0.15 -0.03 -0.05 -0.04 1.22 1.25 3nn9A1 GLU 214 H -0.00 0.22 0.21 -0.55 8.60 8.48 3nn9A1 GLU 214 HA -0.02 0.19 0.62 -0.75 4.29 4.32 3nn9A1 GLU 214 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.02 3nn9A1 GLU 214 HB3 -0.03 0.13 0.18 -0.04 1.99 2.22 3nn9A1 GLU 214 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.21 3nn9A1 GLU 214 HG3 -0.06 0.02 -0.04 -0.04 2.34 2.21 3nn9A1 ILE 215 H -0.04 0.79 0.32 -0.55 8.25 8.77 3nn9A1 ILE 215 HA -0.00 0.16 0.94 -0.75 4.18 4.53 3nn9A1 ILE 215 HB -0.17 -0.07 0.02 -0.04 1.89 1.64 3nn9A1 ILE 215 HG12 -0.04 0.05 -0.07 -0.04 1.49 1.39 3nn9A1 ILE 215 HG13 -0.01 -0.08 -0.72 -0.04 1.21 0.36 3nn9A1 ILE 215 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 3nn9A1 ILE 215 HD13 -0.36 -0.01 -0.16 -0.04 0.88 0.31 3nn9A1 ASN 216 H 0.04 0.18 0.13 -0.55 8.53 8.33 3nn9A1 ASN 216 HA -0.04 0.21 1.08 -0.75 4.76 5.26 3nn9A1 ASN 216 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.78 3nn9A1 ASN 216 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 3nn9A1 ASN 216 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.94 3nn9A1 ASN 216 HD22 -0.02 -0.00 0.00 -0.04 7.74 7.68 3nn9A1 THR 217 H -0.07 0.49 0.20 -0.55 8.28 8.35 3nn9A1 THR 217 HA -0.39 -0.05 0.38 -0.75 4.39 3.58 3nn9A1 THR 217 HB -0.11 0.29 0.15 -0.04 4.32 4.61 3nn9A1 THR 217 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.08 3nn9A1 TRP 218 H -0.68 0.05 0.18 -0.55 7.97 6.97 3nn9A1 TRP 218 HA -0.05 0.31 1.04 -0.75 4.62 5.16 3nn9A1 TRP 218 HB2 -0.09 0.02 0.02 -0.04 3.23 3.15 3nn9A1 TRP 218 HB3 -0.14 0.07 0.06 -0.04 3.23 3.18 3nn9A1 TRP 218 HD1 -0.07 0.02 -0.13 -0.04 7.22 7.01 3nn9A1 TRP 218 HE1 -0.07 0.24 -0.06 -0.04 10.20 10.27 3nn9A1 TRP 218 HE3 -0.21 0.24 -0.03 -0.04 7.59 7.55 3nn9A1 TRP 218 HZ2 -0.04 0.04 -0.24 -0.04 7.44 7.16 3nn9A1 TRP 218 HZ3 -0.52 -0.01 -0.15 -0.04 7.13 6.41 3nn9A1 TRP 218 HH2 -0.52 -0.01 -0.15 -0.04 7.19 6.47 3nn9A1 ALA 219 H -0.41 -0.03 0.05 -0.55 8.40 7.46 3nn9A1 ALA 219 HA 0.06 0.34 0.91 -0.75 4.34 4.90 3nn9A1 ALA 219 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 3nn9A1 ARG 220 H -0.12 -0.00 -0.26 -0.55 8.46 7.52 3nn9A1 ARG 220 HA -0.08 -0.07 0.14 -0.75 4.34 3.57 3nn9A1 ARG 220 HB2 -0.02 0.09 -0.29 -0.04 1.90 1.63 3nn9A1 ARG 220 HB3 -0.02 0.04 0.15 -0.04 1.80 1.92 3nn9A1 ARG 220 HG2 -0.02 0.01 -0.13 -0.04 1.67 1.48 3nn9A1 ARG 220 HG3 -0.01 -0.01 -0.33 -0.04 1.67 1.28 3nn9A1 ARG 220 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 3nn9A1 ARG 220 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3nn9A1 ASN 221 H -0.12 -0.03 -0.34 -0.55 8.53 7.50 3nn9A1 ASN 221 HA -0.04 0.12 0.70 -0.75 4.76 4.78 3nn9A1 ASN 221 HB2 -0.04 0.10 -0.31 -0.04 2.88 2.59 3nn9A1 ASN 221 HB3 -0.05 -0.12 -0.03 -0.04 2.79 2.55 3nn9A1 ASN 221 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.88 3nn9A1 ASN 221 HD22 -0.04 0.05 0.02 -0.04 7.74 7.73 3nn9A1 ILE 222 H -0.03 0.35 0.18 -0.55 8.25 8.20 3nn9A1 ILE 222 HA 0.08 0.02 0.31 -0.75 4.18 3.83 3nn9A1 ILE 222 HB -0.03 0.08 -0.03 -0.04 1.89 1.88 3nn9A1 ILE 222 HG12 -0.19 0.00 0.01 -0.04 1.49 1.27 3nn9A1 ILE 222 HG13 -0.07 -0.09 0.05 -0.04 1.21 1.06 3nn9A1 ILE 222 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.68 3nn9A1 ILE 222 HD13 -0.10 0.01 -0.03 -0.04 0.88 0.72 3nn9A1 LEU 223 H 0.01 0.01 -0.05 -0.55 8.37 7.79 3nn9A1 LEU 223 HA -0.22 0.16 0.62 -0.75 4.35 4.16 3nn9A1 LEU 223 HB2 -0.38 -0.15 0.04 -0.04 1.64 1.12 3nn9A1 LEU 223 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 3nn9A1 LEU 223 HG -0.15 0.02 -0.31 -0.04 1.64 1.16 3nn9A1 LEU 223 HD13 -0.89 0.02 -0.10 -0.04 0.93 -0.08 3nn9A1 LEU 223 HD23 -0.28 -0.03 -0.36 -0.04 0.89 0.17 3nn9A1 ARG 224 H 0.03 0.53 0.43 -0.55 8.46 8.90 3nn9A1 ARG 224 HA 0.15 0.14 0.62 -0.75 4.34 4.50 3nn9A1 ARG 224 HB2 0.11 0.04 0.08 -0.04 1.90 2.09 3nn9A1 ARG 224 HB3 0.22 0.01 0.08 -0.04 1.80 2.07 3nn9A1 ARG 224 HG2 0.10 -0.04 -0.03 -0.04 1.67 1.66 3nn9A1 ARG 224 HG3 0.11 0.22 -0.25 -0.04 1.67 1.72 3nn9A1 ARG 224 HD2 0.03 0.18 0.15 -0.04 3.22 3.53 3nn9A1 ARG 224 HD3 0.06 -0.14 0.03 -0.04 3.22 3.12 3nn9A1 THR 225 H 0.06 0.15 0.05 -0.55 8.28 7.99 3nn9A1 THR 225 HA -0.09 0.18 0.70 -0.75 4.39 4.42 3nn9A1 THR 225 HB -0.34 0.02 -0.26 -0.04 4.32 3.70 3nn9A1 THR 225 HG23 -0.11 0.02 -0.30 -0.04 1.22 0.78 3nn9A1 GLN 226 H -0.17 0.13 0.17 -0.55 8.47 8.05 3nn9A1 GLN 226 HA -0.05 -0.14 0.10 -0.75 4.36 3.51 3nn9A1 GLN 226 HB2 -0.16 0.00 0.24 -0.04 2.15 2.20 3nn9A1 GLN 226 HB3 -0.09 0.40 0.09 -0.04 2.02 2.37 3nn9A1 GLN 226 HG2 -0.11 -0.11 0.10 -0.04 2.40 2.25 3nn9A1 GLN 226 HG3 -0.19 -0.04 0.17 -0.04 2.39 2.29 3nn9A1 GLN 226 HE21 -0.05 -0.04 0.06 -0.04 6.97 6.90 3nn9A1 GLN 226 HE22 -0.09 0.17 -0.17 -0.04 7.69 7.56 3nn9A1 GLU 227 H -0.09 0.40 0.24 -0.55 8.60 8.59 3nn9A1 GLU 227 HA -0.04 0.02 0.31 -0.75 4.29 3.82 3nn9A1 GLU 227 HB2 0.13 0.18 0.43 -0.04 2.09 2.80 3nn9A1 GLU 227 HB3 0.17 -0.00 0.25 -0.04 1.99 2.37 3nn9A1 GLU 227 HG2 0.11 0.09 -0.18 -0.04 2.34 2.32 3nn9A1 GLU 227 HG3 0.25 -0.03 0.07 -0.04 2.34 2.59 3nn9A1 SER 228 H -0.36 0.28 0.14 -0.55 8.46 7.97 3nn9A1 SER 228 HA -1.10 0.01 0.40 -0.75 4.49 3.05 3nn9A1 SER 228 HB2 0.07 -0.12 0.25 -0.04 3.95 4.11 3nn9A1 SER 228 HB3 0.07 0.29 -0.09 -0.04 3.93 4.16 3nn9A1 GLU 229 H -0.13 0.15 0.25 -0.55 8.60 8.33 3nn9A1 GLU 229 HA -0.16 -0.13 0.61 -0.75 4.29 3.86 3nn9A1 GLU 229 HB2 0.07 0.18 0.43 -0.04 2.09 2.73 3nn9A1 GLU 229 HB3 0.09 -0.07 0.30 -0.04 1.99 2.26 3nn9A1 GLU 229 HG2 0.19 0.11 0.35 -0.04 2.34 2.95 3nn9A1 GLU 229 HG3 0.15 0.09 0.02 -0.04 2.34 2.56 3nn9A1 CYS 230 H -0.02 -0.04 0.03 -0.55 8.50 7.92 3nn9A1 CYS 230 HA -0.00 0.19 0.70 -0.75 4.58 4.71 3nn9A1 CYS 230 HB2 0.02 0.13 0.03 -0.04 2.97 3.11 3nn9A1 CYS 230 HB3 -0.04 0.00 0.07 -0.04 2.97 2.97 3nn9A1 VAL 231 H 0.03 0.35 0.09 -0.55 8.24 8.15 3nn9A1 VAL 231 HA 0.01 0.11 0.80 -0.75 4.13 4.30 3nn9A1 VAL 231 HB -0.03 -0.01 -0.13 -0.04 2.12 1.92 3nn9A1 VAL 231 HG13 -0.26 0.02 -0.12 -0.04 0.97 0.56 3nn9A1 VAL 231 HG23 0.08 0.00 -0.40 -0.04 0.95 0.58 3nn9A1 CYS 232 H -0.06 0.16 0.13 -0.55 8.50 8.18 3nn9A1 CYS 232 HA 0.05 0.48 1.40 -0.75 4.58 5.76 3nn9A1 CYS 232 HB2 0.11 -0.01 0.01 -0.04 2.97 3.04 3nn9A1 CYS 232 HB3 0.05 0.04 -0.22 -0.04 2.97 2.80 3nn9A1 HIS 233 H 0.08 0.80 0.23 -0.55 8.41 8.98 3nn9A1 HIS 233 HA -0.03 0.11 0.57 -0.75 4.63 4.53 3nn9A1 HIS 233 HB2 -0.04 0.01 -0.05 -0.04 3.26 3.14 3nn9A1 HIS 233 HB3 -0.01 0.05 0.10 -0.04 3.20 3.30 3nn9A1 HIS 233 HD2 -0.01 0.05 -0.22 -0.04 6.97 6.75 3nn9A1 HIS 233 HE1 0.02 0.08 -0.03 -0.04 7.75 7.77 3nn9A1 ASN 234 H -0.23 0.54 0.20 -0.55 8.53 8.49 3nn9A1 ASN 234 HA -0.03 0.01 0.27 -0.75 4.76 4.26 3nn9A1 ASN 234 HB2 -0.25 -0.02 0.02 -0.04 2.88 2.58 3nn9A1 ASN 234 HB3 -0.05 0.08 -0.11 -0.04 2.79 2.67 3nn9A1 ASN 234 HD21 0.04 -0.00 0.05 -0.04 7.03 7.07 3nn9A1 ASN 234 HD22 0.02 0.02 0.05 -0.04 7.74 7.79 3nn9A1 GLY 235 H -0.35 0.09 -0.24 -0.55 8.43 7.38 3nn9A1 GLY 235 HA2 -1.04 -0.13 0.35 -0.51 4.01 2.68 3nn9A1 GLY 235 HA3 -1.05 0.17 0.67 -0.51 4.01 3.29 3nn9A1 VAL 236 H -0.09 0.57 -0.23 -0.55 8.24 7.95 3nn9A1 VAL 236 HA 0.01 0.27 0.46 -0.75 4.13 4.12 3nn9A1 VAL 236 HB 0.06 0.02 0.20 -0.04 2.12 2.36 3nn9A1 VAL 236 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.93 3nn9A1 VAL 236 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 3nn9A1 CYS 237 H 0.13 0.59 0.29 -0.55 8.50 8.97 3nn9A1 CYS 237 HA 0.09 0.35 1.06 -0.75 4.58 5.33 3nn9A1 CYS 237 HB2 0.15 -0.08 0.08 -0.04 2.97 3.08 3nn9A1 CYS 237 HB3 0.09 0.01 -0.20 -0.04 2.97 2.84 3nn9A1 PRO 238 HA -0.09 0.36 0.84 -0.51 4.44 5.04 3nn9A1 PRO 238 HB2 -0.15 -0.02 -0.08 -0.04 2.28 1.98 3nn9A1 PRO 238 HB3 -0.61 0.03 -0.07 -0.04 2.02 1.33 3nn9A1 PRO 238 HG2 0.05 -0.00 -0.04 -0.04 2.03 2.00 3nn9A1 PRO 238 HG3 0.23 0.03 -0.07 -0.04 2.03 2.18 3nn9A1 PRO 238 HD2 0.04 0.24 0.23 -0.04 3.68 4.15 3nn9A1 PRO 238 HD3 0.10 0.20 0.01 -0.04 3.65 3.92 3nn9A1 VAL 239 H 0.02 0.64 0.34 -0.55 8.24 8.69 3nn9A1 VAL 239 HA -0.06 0.08 0.61 -0.75 4.13 4.01 3nn9A1 VAL 239 HB 0.30 -0.03 0.05 -0.04 2.12 2.39 3nn9A1 VAL 239 HG13 -0.43 0.02 -0.06 -0.04 0.97 0.46 3nn9A1 VAL 239 HG23 0.11 0.02 -0.23 -0.04 0.95 0.81 3nn9A1 VAL 240 H -0.11 0.14 0.08 -0.55 8.24 7.79 3nn9A1 VAL 240 HA 0.04 0.28 0.90 -0.75 4.13 4.60 3nn9A1 VAL 240 HB -0.06 -0.07 0.03 -0.04 2.12 1.99 3nn9A1 VAL 240 HG13 0.00 0.02 -0.17 -0.04 0.97 0.79 3nn9A1 VAL 240 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.73 3nn9A1 PHE 241 H 0.33 0.58 0.33 -0.55 8.34 9.03 3nn9A1 PHE 241 HA 0.08 0.20 0.86 -0.75 4.62 5.00 3nn9A1 PHE 241 HB2 0.45 -0.06 0.00 -0.04 3.15 3.50 3nn9A1 PHE 241 HB3 0.20 0.08 -0.00 -0.04 3.06 3.29 3nn9A1 PHE 241 HD2 0.11 0.08 -0.25 -0.04 7.28 7.18 3nn9A1 PHE 241 HE2 0.04 -0.02 -0.20 -0.04 7.38 7.16 3nn9A1 PHE 241 HZ 0.02 -0.02 -0.18 -0.04 7.32 7.10 3nn9A1 THR 242 H 0.18 0.51 0.28 -0.55 8.28 8.70 3nn9A1 THR 242 HA 0.17 0.14 0.74 -0.75 4.39 4.69 3nn9A1 THR 242 HB 0.04 -0.04 0.07 -0.04 4.32 4.34 3nn9A1 THR 242 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.96 3nn9A1 ASP 243 H 0.11 0.75 0.23 -0.55 8.40 8.94 3nn9A1 ASP 243 HA -0.20 0.24 0.43 -0.75 4.63 4.34 3nn9A1 ASP 243 HB2 -1.25 0.05 0.02 -0.04 2.71 1.49 3nn9A1 ASP 243 HB3 -0.82 0.00 0.18 -0.04 2.70 2.02 3nn9A1 GLY 244 H -0.07 0.70 0.16 -0.55 8.43 8.67 3nn9A1 GLY 244 HA2 -0.04 0.06 0.19 -0.51 4.01 3.72 3nn9A1 GLY 244 HA3 -0.01 0.08 0.95 -0.51 4.01 4.53 3nn9A1 SER 245 H -0.02 0.21 0.16 -0.55 8.46 8.26 3nn9A1 SER 245 HA -0.02 0.03 0.56 -0.75 4.49 4.30 3nn9A1 SER 245 HB2 -0.07 0.04 0.04 -0.04 3.95 3.91 3nn9A1 SER 245 HB3 -0.10 0.25 -0.07 -0.04 3.93 3.98 3nn9A1 ALA 246 H -0.01 0.15 0.13 -0.55 8.40 8.12 3nn9A1 ALA 246 HA 0.24 0.16 0.39 -0.75 4.34 4.38 3nn9A1 ALA 246 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 3nn9A1 THR 247 H -0.15 0.06 -0.37 -0.55 8.28 7.27 3nn9A1 THR 247 HA -0.13 0.14 0.58 -0.75 4.39 4.23 3nn9A1 THR 247 HB -0.06 -0.15 -0.23 -0.04 4.32 3.84 3nn9A1 THR 247 HG23 -0.06 -0.00 0.01 -0.04 1.22 1.13 3nn9A1 GLY 248 H -0.53 0.41 -0.05 -0.55 8.43 7.71 3nn9A1 GLY 248 HA2 -1.87 0.10 0.51 -0.51 4.01 2.24 3nn9A1 GLY 248 HA3 -0.61 0.05 0.14 -0.51 4.01 3.09 3nn9A1 PRO 249 HA -0.06 0.09 0.69 -0.51 4.44 4.65 3nn9A1 PRO 249 HB2 -0.08 -0.03 0.11 -0.04 2.28 2.24 3nn9A1 PRO 249 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 3nn9A1 PRO 249 HG2 -0.06 0.02 0.10 -0.04 2.03 2.05 3nn9A1 PRO 249 HG3 -0.08 0.09 0.10 -0.04 2.03 2.09 3nn9A1 PRO 249 HD2 -0.43 0.09 0.21 -0.04 3.68 3.51 3nn9A1 PRO 249 HD3 -1.49 0.12 0.13 -0.04 3.65 2.37 3nn9A1 ALA 250 H 0.09 0.17 0.29 -0.55 8.40 8.40 3nn9A1 ALA 250 HA 0.02 0.05 0.85 -0.75 4.34 4.51 3nn9A1 ALA 250 HB3 0.02 0.10 -0.03 -0.04 1.41 1.46 3nn9A1 GLU 251 H 0.10 0.74 0.39 -0.55 8.60 9.27 3nn9A1 GLU 251 HA 0.13 0.21 1.08 -0.75 4.29 4.96 3nn9A1 GLU 251 HB2 0.32 0.06 0.26 -0.04 2.09 2.69 3nn9A1 GLU 251 HB3 0.36 -0.03 -0.00 -0.04 1.99 2.28 3nn9A1 GLU 251 HG2 0.13 0.04 0.03 -0.04 2.34 2.50 3nn9A1 GLU 251 HG3 0.12 -0.01 -0.17 -0.04 2.34 2.23 3nn9A1 THR 252 H 0.12 0.24 0.14 -0.55 8.28 8.22 3nn9A1 THR 252 HA 0.24 0.30 1.04 -0.75 4.39 5.21 3nn9A1 THR 252 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 3nn9A1 THR 252 HG23 0.06 0.02 -0.16 -0.04 1.22 1.09 3nn9A1 ARG 253 H 0.24 0.52 0.30 -0.55 8.46 8.96 3nn9A1 ARG 253 HA 0.02 0.21 1.00 -0.75 4.34 4.82 3nn9A1 ARG 253 HB2 -0.19 -0.07 -0.04 -0.04 1.90 1.56 3nn9A1 ARG 253 HB3 -0.31 0.06 -0.11 -0.04 1.80 1.39 3nn9A1 ARG 253 HG2 -0.55 0.03 -0.24 -0.04 1.67 0.87 3nn9A1 ARG 253 HG3 -0.49 -0.05 -0.43 -0.04 1.67 0.66 3nn9A1 ARG 253 HD2 -2.83 -0.04 -0.15 -0.04 3.22 0.16 3nn9A1 ARG 253 HD3 -2.22 0.01 -0.15 -0.04 3.22 0.82 3nn9A1 ILE 254 H -0.02 0.61 0.21 -0.55 8.25 8.50 3nn9A1 ILE 254 HA -0.01 0.24 0.90 -0.75 4.18 4.56 3nn9A1 ILE 254 HB -0.24 -0.00 0.03 -0.04 1.89 1.64 3nn9A1 ILE 254 HG12 -0.24 -0.01 -0.17 -0.04 1.49 1.04 3nn9A1 ILE 254 HG13 -0.13 0.00 -0.10 -0.04 1.21 0.94 3nn9A1 ILE 254 HG23 -0.48 -0.01 -0.24 -0.04 0.93 0.16 3nn9A1 ILE 254 HD13 -0.43 -0.02 -0.30 -0.04 0.88 0.08 3nn9A1 TYR 255 H 0.24 0.57 0.20 -0.55 8.29 8.75 3nn9A1 TYR 255 HA -0.08 0.21 1.00 -0.75 4.56 4.93 3nn9A1 TYR 255 HB2 0.07 -0.00 0.10 -0.04 3.06 3.19 3nn9A1 TYR 255 HB3 -0.82 -0.00 -0.11 -0.04 2.98 2.01 3nn9A1 TYR 255 HD2 -0.12 0.00 -0.15 -0.04 7.15 6.83 3nn9A1 TYR 255 HE2 -0.55 -0.00 -0.11 -0.04 6.85 6.14 3nn9A1 TYR 256 H -0.00 0.57 0.20 -0.55 8.29 8.50 3nn9A1 TYR 256 HA -0.02 0.08 0.67 -0.75 4.56 4.55 3nn9A1 TYR 256 HB2 -0.08 -0.07 0.14 -0.04 3.06 3.01 3nn9A1 TYR 256 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.90 3nn9A1 TYR 256 HD2 -0.04 0.03 -0.21 -0.04 7.15 6.88 3nn9A1 TYR 256 HE2 -0.01 0.01 -0.24 -0.04 6.85 6.56 3nn9A1 PHE 257 H 0.18 0.37 -0.06 -0.55 8.34 8.28 3nn9A1 PHE 257 HA 0.09 0.32 0.98 -0.75 4.62 5.27 3nn9A1 PHE 257 HB2 0.06 0.07 0.02 -0.04 3.15 3.25 3nn9A1 PHE 257 HB3 0.03 -0.13 -0.22 -0.04 3.06 2.70 3nn9A1 PHE 257 HD2 0.08 0.16 -0.33 -0.04 7.28 7.15 3nn9A1 PHE 257 HE2 0.14 0.00 -0.15 -0.04 7.38 7.32 3nn9A1 PHE 257 HZ -0.03 -0.01 -0.17 -0.04 7.32 7.07 3nn9A1 LYS 258 H 0.13 0.77 0.11 -0.55 8.42 8.87 3nn9A1 LYS 258 HA -0.02 0.16 0.47 -0.75 4.32 4.17 3nn9A1 LYS 258 HB2 -0.01 0.06 -0.19 -0.04 1.87 1.68 3nn9A1 LYS 258 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 3nn9A1 LYS 258 HG2 -0.05 -0.04 -0.15 -0.04 1.46 1.18 3nn9A1 LYS 258 HG3 -0.23 0.00 0.00 -0.04 1.46 1.19 3nn9A1 LYS 258 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 3nn9A1 LYS 258 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 3nn9A1 LYS 258 HE2 -0.22 0.16 0.15 -0.04 2.99 3.03 3nn9A1 LYS 258 HE3 -0.03 -0.00 0.03 -0.04 2.99 2.94 3nn9A1 GLU 259 H -0.16 0.22 0.07 -0.55 8.60 8.18 3nn9A1 GLU 259 HA -1.40 -0.01 0.26 -0.75 4.29 2.39 3nn9A1 GLU 259 HB2 -0.16 0.18 0.13 -0.04 2.09 2.20 3nn9A1 GLU 259 HB3 -0.40 0.02 0.17 -0.04 1.99 1.73 3nn9A1 GLU 259 HG2 0.19 -0.04 0.01 -0.04 2.34 2.46 3nn9A1 GLU 259 HG3 0.07 -0.02 -0.20 -0.04 2.34 2.15 3nn9A1 GLY 260 H -0.17 0.06 -0.32 -0.55 8.43 7.45 3nn9A1 GLY 260 HA2 -0.06 -0.03 0.14 -0.51 4.01 3.55 3nn9A1 GLY 260 HA3 -0.09 0.19 0.44 -0.51 4.01 4.04 3nn9A1 LYS 261 H 0.02 0.32 -0.59 -0.55 8.42 7.62 3nn9A1 LYS 261 HA 0.12 0.08 0.39 -0.75 4.32 4.16 3nn9A1 LYS 261 HB2 0.02 0.00 -0.06 -0.04 1.87 1.80 3nn9A1 LYS 261 HB3 0.03 0.17 0.05 -0.04 1.79 2.00 3nn9A1 LYS 261 HG2 0.06 0.24 -0.27 -0.04 1.46 1.45 3nn9A1 LYS 261 HG3 0.05 -0.06 0.01 -0.04 1.46 1.43 3nn9A1 LYS 261 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 3nn9A1 LYS 261 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.61 3nn9A1 LYS 261 HE2 0.02 0.09 -0.01 -0.04 2.99 3.05 3nn9A1 LYS 261 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 3nn9A1 ILE 262 H 0.15 0.13 0.13 -0.55 8.25 8.10 3nn9A1 ILE 262 HA -0.04 0.08 0.50 -0.75 4.18 3.96 3nn9A1 ILE 262 HB 0.13 0.01 0.08 -0.04 1.89 2.07 3nn9A1 ILE 262 HG12 0.15 -0.00 -0.07 -0.04 1.49 1.52 3nn9A1 ILE 262 HG13 0.27 -0.04 0.05 -0.04 1.21 1.44 3nn9A1 ILE 262 HG23 0.16 0.01 -0.17 -0.04 0.93 0.88 3nn9A1 ILE 262 HD13 0.27 0.00 -0.05 -0.04 0.88 1.07 3nn9A1 LEU 263 H -0.01 0.70 0.42 -0.55 8.37 8.93 3nn9A1 LEU 263 HA 0.00 0.10 0.73 -0.75 4.35 4.42 3nn9A1 LEU 263 HB2 0.04 0.07 0.12 -0.04 1.64 1.83 3nn9A1 LEU 263 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 3nn9A1 LEU 263 HG 0.04 0.01 -0.13 -0.04 1.64 1.52 3nn9A1 LEU 263 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.68 3nn9A1 LEU 263 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 3nn9A1 LYS 264 H 0.01 0.26 0.31 -0.55 8.42 8.45 3nn9A1 LYS 264 HA -0.14 0.08 0.41 -0.75 4.32 3.92 3nn9A1 LYS 264 HB2 -0.13 0.11 0.14 -0.04 1.87 1.95 3nn9A1 LYS 264 HB3 -0.09 -0.08 -0.28 -0.04 1.79 1.30 3nn9A1 LYS 264 HG2 -0.03 -0.06 -0.23 -0.04 1.46 1.10 3nn9A1 LYS 264 HG3 -0.18 0.04 0.04 -0.04 1.46 1.32 3nn9A1 LYS 264 HD2 -0.17 -0.02 -0.00 -0.04 1.69 1.45 3nn9A1 LYS 264 HD3 -0.30 -0.00 -0.04 -0.04 1.68 1.30 3nn9A1 LYS 264 HE2 -0.13 -0.03 -0.06 -0.04 2.99 2.74 3nn9A1 LYS 264 HE3 -0.15 -0.04 0.00 -0.04 2.99 2.76 3nn9A1 TRP 265 H -0.43 0.39 0.26 -0.55 7.97 7.64 3nn9A1 TRP 265 HA -0.22 0.18 0.68 -0.75 4.62 4.50 3nn9A1 TRP 265 HB2 -0.87 0.06 0.07 -0.04 3.23 2.45 3nn9A1 TRP 265 HB3 -1.37 -0.04 0.07 -0.04 3.23 1.84 3nn9A1 TRP 265 HD1 -0.50 -0.03 -0.17 -0.04 7.22 6.48 3nn9A1 TRP 265 HE1 -0.20 0.00 -0.07 -0.04 10.20 9.89 3nn9A1 TRP 265 HE3 -0.32 -0.00 -0.57 -0.04 7.59 6.66 3nn9A1 TRP 265 HZ2 -0.19 -0.00 -0.05 -0.04 7.44 7.16 3nn9A1 TRP 265 HZ3 -0.22 0.01 -0.14 -0.04 7.13 6.74 3nn9A1 TRP 265 HH2 -0.19 0.00 -0.06 -0.04 7.19 6.90 3nn9A1 GLU 266 H 0.14 0.59 0.34 -0.55 8.60 9.13 3nn9A1 GLU 266 HA -0.09 0.20 0.90 -0.75 4.29 4.54 3nn9A1 GLU 266 HB2 0.16 -0.09 -0.06 -0.04 2.09 2.05 3nn9A1 GLU 266 HB3 0.11 0.10 0.12 -0.04 1.99 2.28 3nn9A1 GLU 266 HG2 -0.00 0.06 -0.10 -0.04 2.34 2.26 3nn9A1 GLU 266 HG3 0.22 -0.07 -0.24 -0.04 2.34 2.20 3nn9A1 PRO 267 HA 0.12 0.22 0.97 -0.51 4.44 5.24 3nn9A1 PRO 267 HB2 0.12 0.11 0.05 -0.04 2.28 2.52 3nn9A1 PRO 267 HB3 0.17 -0.02 0.11 -0.04 2.02 2.25 3nn9A1 PRO 267 HG2 0.09 0.04 0.03 -0.04 2.03 2.15 3nn9A1 PRO 267 HG3 0.10 0.02 0.06 -0.04 2.03 2.16 3nn9A1 PRO 267 HD2 0.02 0.10 0.27 -0.04 3.68 4.03 3nn9A1 PRO 267 HD3 0.18 0.12 0.08 -0.04 3.65 3.98 3nn9A1 LEU 268 H 0.10 0.49 0.21 -0.55 8.37 8.62 3nn9A1 LEU 268 HA 0.21 -0.05 0.20 -0.75 4.35 3.95 3nn9A1 LEU 268 HB2 0.07 -0.02 -0.01 -0.04 1.64 1.64 3nn9A1 LEU 268 HB3 0.11 0.02 -0.01 -0.04 1.64 1.72 3nn9A1 LEU 268 HG 0.06 -0.08 -0.18 -0.04 1.64 1.40 3nn9A1 LEU 268 HD13 0.09 0.01 -0.33 -0.04 0.93 0.66 3nn9A1 LEU 268 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 3nn9A1 ALA 269 H 0.54 0.15 0.14 -0.55 8.40 8.68 3nn9A1 ALA 269 HA 0.07 0.20 0.83 -0.75 4.34 4.69 3nn9A1 ALA 269 HB3 -0.08 0.03 -0.03 -0.04 1.41 1.29 3nn9A1 GLY 270 H 0.01 0.19 0.23 -0.55 8.43 8.32 3nn9A1 GLY 270 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 3nn9A1 GLY 270 HA3 0.00 -0.01 0.99 -0.51 4.01 4.49 3nn9A1 THR 271 H 0.03 0.45 0.24 -0.55 8.28 8.45 3nn9A1 THR 271 HA 0.08 0.27 0.98 -0.75 4.39 4.96 3nn9A1 THR 271 HB 0.14 0.16 0.21 -0.04 4.32 4.79 3nn9A1 THR 271 HG23 0.05 -0.03 0.02 -0.04 1.22 1.23 3nn9A1 ALA 272 H 0.01 0.05 -0.39 -0.55 8.40 7.52 3nn9A1 ALA 272 HA -0.19 0.09 0.23 -0.75 4.34 3.72 3nn9A1 ALA 272 HB3 -0.12 0.00 -0.13 -0.04 1.41 1.12 3nn9A1 LYS 273 H 0.35 0.11 0.06 -0.55 8.42 8.40 3nn9A1 LYS 273 HA 0.23 0.18 0.47 -0.75 4.32 4.45 3nn9A1 LYS 273 HB2 0.20 -0.06 0.04 -0.04 1.87 2.01 3nn9A1 LYS 273 HB3 0.28 -0.03 -0.05 -0.04 1.79 1.95 3nn9A1 LYS 273 HG2 0.14 0.03 -0.03 -0.04 1.46 1.56 3nn9A1 LYS 273 HG3 0.16 0.09 0.01 -0.04 1.46 1.67 3nn9A1 LYS 273 HD2 -0.22 -0.01 -0.01 -0.04 1.69 1.41 3nn9A1 LYS 273 HD3 -0.31 -0.03 -0.03 -0.04 1.68 1.27 3nn9A1 LYS 273 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3nn9A1 LYS 273 HE3 -0.04 0.06 0.04 -0.04 2.99 3.01 3nn9A1 HIS 274 H 0.25 0.19 -0.16 -0.55 8.41 8.14 3nn9A1 HIS 274 HA 0.19 0.12 0.58 -0.75 4.63 4.77 3nn9A1 HIS 274 HB2 0.53 0.10 -0.24 -0.04 3.26 3.61 3nn9A1 HIS 274 HB3 0.28 -0.16 0.03 -0.04 3.20 3.31 3nn9A1 HIS 274 HD2 0.07 0.10 0.10 -0.04 6.97 7.20 3nn9A1 HIS 274 HE1 0.07 0.03 -0.10 -0.04 7.75 7.72 3nn9A1 ILE 275 H -0.23 0.21 0.06 -0.55 8.25 7.75 3nn9A1 ILE 275 HA 0.00 0.20 0.77 -0.75 4.18 4.40 3nn9A1 ILE 275 HB -0.02 -0.02 -0.08 -0.04 1.89 1.73 3nn9A1 ILE 275 HG12 0.01 -0.11 -0.63 -0.04 1.49 0.71 3nn9A1 ILE 275 HG13 0.01 0.01 -0.24 -0.04 1.21 0.95 3nn9A1 ILE 275 HG23 -0.01 -0.01 -0.37 -0.04 0.93 0.49 3nn9A1 ILE 275 HD13 -0.03 0.02 -0.23 -0.04 0.88 0.59 3nn9A1 GLU 276 H 0.01 0.40 0.23 -0.55 8.60 8.69 3nn9A1 GLU 276 HA 0.01 0.05 0.58 -0.75 4.29 4.17 3nn9A1 GLU 276 HB2 0.09 -0.09 -0.48 -0.04 2.09 1.58 3nn9A1 GLU 276 HB3 0.09 0.11 0.01 -0.04 1.99 2.16 3nn9A1 GLU 276 HG2 0.12 0.01 -0.12 -0.04 2.34 2.31 3nn9A1 GLU 276 HG3 0.08 0.01 -0.01 -0.04 2.34 2.37 3nn9A1 GLU 277 H 0.01 0.16 -0.01 -0.55 8.60 8.21 3nn9A1 GLU 277 HA -0.01 0.06 0.31 -0.75 4.29 3.90 3nn9A1 GLU 277 HB2 -0.04 -0.03 -0.24 -0.04 2.09 1.74 3nn9A1 GLU 277 HB3 -0.05 0.13 0.24 -0.04 1.99 2.27 3nn9A1 GLU 277 HG2 0.06 0.15 0.05 -0.04 2.34 2.57 3nn9A1 GLU 277 HG3 0.05 -0.12 0.01 -0.04 2.34 2.24 3nn9A1 CYS 278 H -0.03 -0.06 -0.04 -0.55 8.50 7.83 3nn9A1 CYS 278 HA -0.01 0.19 0.46 -0.75 4.58 4.46 3nn9A1 CYS 278 HB2 -0.04 -0.08 0.02 -0.04 2.97 2.83 3nn9A1 CYS 278 HB3 -0.02 0.01 -0.15 -0.04 2.97 2.77 3nn9A1 SER 279 H 0.02 0.74 0.45 -0.55 8.46 9.12 3nn9A1 SER 279 HA 0.02 0.11 1.01 -0.75 4.49 4.88 3nn9A1 SER 279 HB2 0.07 0.23 0.56 -0.04 3.95 4.77 3nn9A1 SER 279 HB3 0.07 -0.28 0.32 -0.04 3.93 4.00 3nn9A1 CYS 280 H 0.05 0.31 0.24 -0.55 8.50 8.55 3nn9A1 CYS 280 HA 0.07 0.30 1.26 -0.75 4.58 5.46 3nn9A1 CYS 280 HB2 0.03 0.01 -0.09 -0.04 2.97 2.89 3nn9A1 CYS 280 HB3 -0.02 0.06 0.00 -0.04 2.97 2.97 3nn9A1 TYR 281 H -0.07 0.66 0.46 -0.55 8.29 8.79 3nn9A1 TYR 281 HA 0.19 0.08 0.52 -0.75 4.56 4.60 3nn9A1 TYR 281 HB2 0.23 -0.04 0.13 -0.04 3.06 3.33 3nn9A1 TYR 281 HB3 0.15 0.06 -0.09 -0.04 2.98 3.05 3nn9A1 TYR 281 HD2 0.06 0.02 -0.12 -0.04 7.15 7.06 3nn9A1 TYR 281 HE2 0.05 0.06 -0.02 -0.04 6.85 6.90 3nn9A1 GLY 282 H 0.35 0.26 0.22 -0.55 8.43 8.73 3nn9A1 GLY 282 HA2 -0.08 0.30 0.71 -0.51 4.01 4.44 3nn9A1 GLY 282 HA3 -0.00 0.00 0.38 -0.51 4.01 3.87 3nn9A1 GLU 283 H 0.09 0.69 0.32 -0.55 8.60 9.16 3nn9A1 GLU 283 HA 0.43 0.10 0.51 -0.75 4.29 4.57 3nn9A1 GLU 283 HB2 0.22 0.02 0.14 -0.04 2.09 2.43 3nn9A1 GLU 283 HB3 0.39 0.01 -0.01 -0.04 1.99 2.34 3nn9A1 GLU 283 HG2 0.37 -0.02 -0.10 -0.04 2.34 2.55 3nn9A1 GLU 283 HG3 0.29 -0.07 -0.20 -0.04 2.34 2.32 3nn9A1 ARG 284 H 0.15 0.65 0.07 -0.55 8.46 8.77 3nn9A1 ARG 284 HA 0.08 0.18 0.32 -0.75 4.34 4.17 3nn9A1 ARG 284 HB2 0.06 -0.03 -0.08 -0.04 1.90 1.81 3nn9A1 ARG 284 HB3 0.04 0.01 0.13 -0.04 1.80 1.93 3nn9A1 ARG 284 HG2 0.03 0.16 -0.13 -0.04 1.67 1.69 3nn9A1 ARG 284 HG3 0.07 -0.01 -0.04 -0.04 1.67 1.64 3nn9A1 ARG 284 HD2 0.05 -0.04 -0.02 -0.04 3.22 3.16 3nn9A1 ARG 284 HD3 0.03 0.02 -0.00 -0.04 3.22 3.22 3nn9A1 ALA 285 H 0.09 0.25 -0.07 -0.55 8.40 8.13 3nn9A1 ALA 285 HA -0.14 -0.08 0.25 -0.75 4.34 3.61 3nn9A1 ALA 285 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 3nn9A1 GLU 286 H -0.02 0.42 -0.11 -0.55 8.60 8.35 3nn9A1 GLU 286 HA -0.07 0.17 0.93 -0.75 4.29 4.56 3nn9A1 GLU 286 HB2 -0.03 0.05 -0.12 -0.04 2.09 1.96 3nn9A1 GLU 286 HB3 -0.01 0.03 0.05 -0.04 1.99 2.01 3nn9A1 GLU 286 HG2 -0.05 -0.01 -0.21 -0.04 2.34 2.02 3nn9A1 GLU 286 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 3nn9A1 ILE 287 H -0.05 0.64 0.35 -0.55 8.25 8.64 3nn9A1 ILE 287 HA -0.14 0.28 1.08 -0.75 4.18 4.65 3nn9A1 ILE 287 HB -0.03 -0.08 0.10 -0.04 1.89 1.85 3nn9A1 ILE 287 HG12 -0.05 0.00 -0.19 -0.04 1.49 1.21 3nn9A1 ILE 287 HG13 -0.05 -0.09 -0.23 -0.04 1.21 0.80 3nn9A1 ILE 287 HG23 -0.05 0.01 -0.15 -0.04 0.93 0.70 3nn9A1 ILE 287 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 3nn9A1 THR 288 H -0.40 0.63 0.41 -0.55 8.28 8.36 3nn9A1 THR 288 HA -0.12 0.25 1.07 -0.75 4.39 4.83 3nn9A1 THR 288 HB -1.01 -0.06 0.12 -0.04 4.32 3.34 3nn9A1 THR 288 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 3nn9A1 CYS 289 H -0.05 0.54 0.34 -0.55 8.50 8.78 3nn9A1 CYS 289 HA 0.00 0.32 0.87 -0.75 4.58 5.01 3nn9A1 CYS 289 HB2 -0.03 -0.06 0.08 -0.04 2.97 2.93 3nn9A1 CYS 289 HB3 -0.02 -0.02 -0.18 -0.04 2.97 2.72 3nn9A1 THR 290 H 0.04 0.81 0.46 -0.55 8.28 9.03 3nn9A1 THR 290 HA -0.00 0.21 0.90 -0.75 4.39 4.74 3nn9A1 THR 290 HB 0.03 -0.04 0.23 -0.04 4.32 4.49 3nn9A1 THR 290 HG23 -0.03 0.05 -0.21 -0.04 1.22 0.99 3nn9A1 CYS 291 H -0.01 0.57 0.20 -0.55 8.50 8.71 3nn9A1 CYS 291 HA -0.01 0.16 0.54 -0.75 4.58 4.52 3nn9A1 CYS 291 HB2 -0.02 0.00 -0.15 -0.04 2.97 2.77 3nn9A1 CYS 291 HB3 -0.01 -0.01 -0.00 -0.04 2.97 2.91 3nn9A1 ARG 292 H 0.02 0.48 0.24 -0.55 8.46 8.65 3nn9A1 ARG 292 HA 0.04 0.23 0.96 -0.75 4.34 4.82 3nn9A1 ARG 292 HB2 -0.01 0.07 -0.07 -0.04 1.90 1.85 3nn9A1 ARG 292 HB3 0.02 -0.06 0.00 -0.04 1.80 1.73 3nn9A1 ARG 292 HG2 0.08 -0.01 -0.46 -0.04 1.67 1.25 3nn9A1 ARG 292 HG3 0.02 0.18 -0.06 -0.04 1.67 1.77 3nn9A1 ARG 292 HD2 -0.05 -0.02 -0.51 -0.04 3.22 2.60 3nn9A1 ARG 292 HD3 0.04 -0.12 -0.25 -0.04 3.22 2.85 3nn9A1 ASP 293 H 0.12 0.25 0.16 -0.55 8.40 8.38 3nn9A1 ASP 293 HA 0.30 0.20 0.77 -0.75 4.63 5.14 3nn9A1 ASP 293 HB2 0.22 0.04 0.20 -0.04 2.71 3.13 3nn9A1 ASP 293 HB3 0.21 0.16 0.31 -0.04 2.70 3.34 3nn9A1 ASN 294 H 0.56 0.13 -0.15 -0.55 8.53 8.52 3nn9A1 ASN 294 HA 0.11 0.27 0.39 -0.75 4.76 4.78 3nn9A1 ASN 294 HB2 0.20 -0.03 -0.12 -0.04 2.88 2.89 3nn9A1 ASN 294 HB3 0.05 0.02 -0.08 -0.04 2.79 2.73 3nn9A1 ASN 294 HD21 0.05 0.02 -0.32 -0.04 7.03 6.74 3nn9A1 ASN 294 HD22 0.02 0.42 -0.13 -0.04 7.74 8.00 3nn9A1 TRP 295 H -0.09 -0.01 -0.21 -0.55 7.97 7.11 3nn9A1 TRP 295 HA -0.14 0.08 0.52 -0.75 4.62 4.32 3nn9A1 TRP 295 HB2 -0.52 0.02 -0.11 -0.04 3.23 2.58 3nn9A1 TRP 295 HB3 -0.11 -0.10 -0.04 -0.04 3.23 2.93 3nn9A1 TRP 295 HD1 -0.06 -0.00 -0.12 -0.04 7.22 6.99 3nn9A1 TRP 295 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.07 3nn9A1 TRP 295 HE3 0.10 0.03 -0.26 -0.04 7.59 7.41 3nn9A1 TRP 295 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 3nn9A1 TRP 295 HZ3 0.08 0.08 -0.04 -0.04 7.13 7.21 3nn9A1 TRP 295 HH2 0.04 -0.00 -0.01 -0.04 7.19 7.17 3nn9A1 GLN 296 H -0.01 -0.03 -0.14 -0.55 8.47 7.75 3nn9A1 GLN 296 HA -0.09 0.32 0.81 -0.75 4.36 4.64 3nn9A1 GLN 296 HB2 -0.34 0.01 0.10 -0.04 2.15 1.87 3nn9A1 GLN 296 HB3 -0.60 0.06 -0.36 -0.04 2.02 1.08 3nn9A1 GLN 296 HG2 -0.83 -0.10 -0.14 -0.04 2.40 1.29 3nn9A1 GLN 296 HG3 -0.50 0.02 -0.16 -0.04 2.39 1.71 3nn9A1 GLN 296 HE21 -0.82 -0.00 -0.05 -0.04 6.97 6.06 3nn9A1 GLN 296 HE22 -0.75 -0.00 -0.06 -0.04 7.69 6.84 3nn9A1 GLY 297 H 0.04 0.15 0.06 -0.55 8.43 8.14 3nn9A1 GLY 297 HA2 -0.05 0.21 1.03 -0.51 4.01 4.69 3nn9A1 GLY 297 HA3 0.06 -0.05 0.46 -0.51 4.01 3.97 3nn9A1 SER 298 H 0.07 0.39 0.27 -0.55 8.46 8.65 3nn9A1 SER 298 HA 0.06 0.22 0.89 -0.75 4.49 4.90 3nn9A1 SER 298 HB2 0.13 0.02 0.08 -0.04 3.95 4.14 3nn9A1 SER 298 HB3 0.05 -0.01 0.16 -0.04 3.93 4.09 3nn9A1 ASN 299 H 0.08 -0.06 0.16 -0.55 8.53 8.16 3nn9A1 ASN 299 HA 0.02 0.10 0.75 -0.75 4.76 4.87 3nn9A1 ASN 299 HB2 0.06 0.21 0.14 -0.04 2.88 3.25 3nn9A1 ASN 299 HB3 -0.01 0.06 0.13 -0.04 2.79 2.94 3nn9A1 ASN 299 HD21 -0.34 0.20 0.07 -0.04 7.03 6.92 3nn9A1 ASN 299 HD22 -0.00 0.39 0.04 -0.04 7.74 8.13 3nn9A1 ARG 300 H 0.08 0.17 0.16 -0.55 8.46 8.32 3nn9A1 ARG 300 HA 0.12 0.20 0.81 -0.75 4.34 4.72 3nn9A1 ARG 300 HB2 0.01 -0.10 0.05 -0.04 1.90 1.82 3nn9A1 ARG 300 HB3 0.01 0.18 0.02 -0.04 1.80 1.97 3nn9A1 ARG 300 HG2 0.03 0.08 -0.08 -0.04 1.67 1.66 3nn9A1 ARG 300 HG3 0.02 -0.14 -0.24 -0.04 1.67 1.27 3nn9A1 ARG 300 HD2 -0.04 -0.04 -0.09 -0.04 3.22 3.01 3nn9A1 ARG 300 HD3 -0.02 0.02 -0.15 -0.04 3.22 3.03 3nn9A1 PRO 301 HA -0.45 0.27 0.76 -0.51 4.44 4.52 3nn9A1 PRO 301 HB2 -0.11 -0.08 -0.20 -0.04 2.28 1.85 3nn9A1 PRO 301 HB3 -0.34 0.00 0.01 -0.04 2.02 1.66 3nn9A1 PRO 301 HG2 -0.01 0.10 -0.17 -0.04 2.03 1.91 3nn9A1 PRO 301 HG3 -0.15 -0.02 0.04 -0.04 2.03 1.86 3nn9A1 PRO 301 HD2 0.02 0.29 -0.05 -0.04 3.68 3.90 3nn9A1 PRO 301 HD3 0.12 0.20 0.30 -0.04 3.65 4.22 3nn9A1 VAL 302 H -0.14 0.51 0.29 -0.55 8.24 8.34 3nn9A1 VAL 302 HA -0.03 0.37 1.18 -0.75 4.13 4.89 3nn9A1 VAL 302 HB -0.02 -0.09 -0.08 -0.04 2.12 1.90 3nn9A1 VAL 302 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.77 3nn9A1 VAL 302 HG23 -0.00 0.02 -0.26 -0.04 0.95 0.66 3nn9A1 ILE 303 H -0.02 0.53 0.30 -0.55 8.25 8.52 3nn9A1 ILE 303 HA 0.04 0.35 1.07 -0.75 4.18 4.88 3nn9A1 ILE 303 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 3nn9A1 ILE 303 HG12 0.03 0.06 -0.17 -0.04 1.49 1.36 3nn9A1 ILE 303 HG13 -0.02 -0.05 -0.28 -0.04 1.21 0.82 3nn9A1 ILE 303 HG23 0.08 0.01 -0.12 -0.04 0.93 0.85 3nn9A1 ILE 303 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.62 3nn9A1 ARG 304 H 0.03 0.40 0.28 -0.55 8.46 8.61 3nn9A1 ARG 304 HA -0.02 0.28 1.07 -0.75 4.34 4.92 3nn9A1 ARG 304 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 3nn9A1 ARG 304 HB3 -0.01 0.01 -0.02 -0.04 1.80 1.74 3nn9A1 ARG 304 HG2 -0.03 0.06 0.07 -0.04 1.67 1.72 3nn9A1 ARG 304 HG3 -0.01 -0.03 -0.15 -0.04 1.67 1.44 3nn9A1 ARG 304 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 3nn9A1 ARG 304 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.13 3nn9A1 ILE 305 H -0.01 0.76 0.35 -0.55 8.25 8.81 3nn9A1 ILE 305 HA 0.11 0.23 1.02 -0.75 4.18 4.78 3nn9A1 ILE 305 HB 0.02 -0.07 0.05 -0.04 1.89 1.85 3nn9A1 ILE 305 HG12 0.07 0.02 -0.18 -0.04 1.49 1.36 3nn9A1 ILE 305 HG13 0.02 0.00 -0.36 -0.04 1.21 0.83 3nn9A1 ILE 305 HG23 0.18 0.00 -0.22 -0.04 0.93 0.85 3nn9A1 ILE 305 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.59 3nn9A1 ASP 306 H 0.07 0.72 0.27 -0.55 8.40 8.91 3nn9A1 ASP 306 HA -0.04 0.27 0.96 -0.75 4.63 5.08 3nn9A1 ASP 306 HB2 -0.02 0.08 0.03 -0.04 2.71 2.76 3nn9A1 ASP 306 HB3 -0.02 -0.15 0.23 -0.04 2.70 2.72 3nn9A1 PRO 307 HA 0.06 0.08 0.45 -0.51 4.44 4.52 3nn9A1 PRO 307 HB2 0.04 0.09 0.07 -0.04 2.28 2.44 3nn9A1 PRO 307 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 3nn9A1 PRO 307 HG2 -0.31 0.03 0.06 -0.04 2.03 1.77 3nn9A1 PRO 307 HG3 -0.23 -0.01 -0.09 -0.04 2.03 1.66 3nn9A1 PRO 307 HD2 -0.11 0.33 0.41 -0.04 3.68 4.27 3nn9A1 PRO 307 HD3 -0.05 0.11 0.04 -0.04 3.65 3.71 3nn9A1 VAL 308 H -0.09 0.07 -0.20 -0.55 8.24 7.48 3nn9A1 VAL 308 HA -0.02 0.19 0.56 -0.75 4.13 4.11 3nn9A1 VAL 308 HB -0.04 -0.08 0.13 -0.04 2.12 2.08 3nn9A1 VAL 308 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 3nn9A1 VAL 308 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.89 3nn9A1 ALA 309 H -0.07 0.01 0.02 -0.55 8.40 7.81 3nn9A1 ALA 309 HA -0.08 0.11 0.42 -0.75 4.34 4.03 3nn9A1 ALA 309 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 3nn9A1 MET 310 H -0.14 0.12 -0.51 -0.55 8.47 7.39 3nn9A1 MET 310 HA -0.51 0.04 0.26 -0.75 4.52 3.55 3nn9A1 MET 310 HB2 -0.36 0.19 -0.14 -0.04 2.15 1.80 3nn9A1 MET 310 HB3 -1.04 -0.09 0.07 -0.04 2.03 0.93 3nn9A1 MET 310 HG2 -0.48 -0.03 -0.08 -0.04 2.63 2.00 3nn9A1 MET 310 HG3 -0.24 0.18 -0.35 -0.04 2.56 2.11 3nn9A1 MET 310 HE3 -0.09 0.02 -0.04 -0.04 2.10 1.95 3nn9A1 THR 311 H -0.04 0.14 0.10 -0.55 8.28 7.93 3nn9A1 THR 311 HA 0.06 0.25 0.72 -0.75 4.39 4.67 3nn9A1 THR 311 HB -0.03 -0.01 -0.02 -0.04 4.32 4.22 3nn9A1 THR 311 HG23 -0.04 0.01 0.12 -0.04 1.22 1.27 3nn9A1 HIS 312 H -0.05 0.31 0.21 -0.55 8.41 8.35 3nn9A1 HIS 312 HA 0.02 0.24 0.82 -0.75 4.63 4.96 3nn9A1 HIS 312 HB2 0.03 0.05 0.06 -0.04 3.26 3.37 3nn9A1 HIS 312 HB3 0.10 -0.03 -0.31 -0.04 3.20 2.92 3nn9A1 HIS 312 HD2 0.02 0.08 -0.20 -0.04 6.97 6.82 3nn9A1 HIS 312 HE1 0.05 0.35 -0.09 -0.04 7.75 8.01 3nn9A1 THR 313 H 0.07 0.58 0.44 -0.55 8.28 8.82 3nn9A1 THR 313 HA -0.16 0.13 0.59 -0.75 4.39 4.19 3nn9A1 THR 313 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 3nn9A1 THR 313 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 3nn9A1 SER 314 H -0.01 0.16 0.36 -0.55 8.46 8.42 3nn9A1 SER 314 HA 0.00 0.42 1.18 -0.75 4.49 5.34 3nn9A1 SER 314 HB2 -0.04 0.05 0.07 -0.04 3.95 3.99 3nn9A1 SER 314 HB3 0.07 0.03 -0.10 -0.04 3.93 3.89 3nn9A1 GLN 315 H -0.07 0.52 0.41 -0.55 8.47 8.78 3nn9A1 GLN 315 HA 0.04 0.07 0.73 -0.75 4.36 4.44 3nn9A1 GLN 315 HB2 0.01 -0.12 -0.34 -0.04 2.15 1.66 3nn9A1 GLN 315 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 3nn9A1 GLN 315 HG2 0.08 0.25 0.32 -0.04 2.40 3.01 3nn9A1 GLN 315 HG3 0.04 -0.10 0.09 -0.04 2.39 2.39 3nn9A1 GLN 315 HE21 0.03 0.08 0.17 -0.04 6.97 7.21 3nn9A1 GLN 315 HE22 0.06 0.19 0.26 -0.04 7.69 8.16 3nn9A1 TYR 316 H 0.19 0.68 0.34 -0.55 8.29 8.95 3nn9A1 TYR 316 HA 0.02 0.11 0.73 -0.75 4.56 4.67 3nn9A1 TYR 316 HB2 0.02 0.08 -0.28 -0.04 3.06 2.83 3nn9A1 TYR 316 HB3 0.01 0.08 -0.12 -0.04 2.98 2.91 3nn9A1 TYR 316 HD2 0.02 -0.00 -0.48 -0.04 7.15 6.65 3nn9A1 TYR 316 HE2 0.03 0.15 -0.15 -0.04 6.85 6.84 3nn9A1 ILE 317 H 0.14 0.36 0.19 -0.55 8.25 8.38 3nn9A1 ILE 317 HA 0.04 -0.05 0.50 -0.75 4.18 3.92 3nn9A1 ILE 317 HB 0.03 -0.03 0.15 -0.04 1.89 1.99 3nn9A1 ILE 317 HG12 0.01 -0.10 -0.08 -0.04 1.49 1.29 3nn9A1 ILE 317 HG13 0.02 0.21 0.02 -0.04 1.21 1.42 3nn9A1 ILE 317 HG23 -0.00 -0.04 -0.26 -0.04 0.93 0.58 3nn9A1 ILE 317 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3nn9A1 CYS 318 H 0.03 0.17 0.25 -0.55 8.50 8.40 3nn9A1 CYS 318 HA 0.03 0.10 -0.26 -0.75 4.58 3.68 3nn9A1 CYS 318 HB2 0.00 0.07 -0.60 -0.04 2.97 2.40 3nn9A1 CYS 318 HB3 0.00 -0.18 -0.68 -0.04 2.97 2.08 3nn9A1 SER 319 H -0.01 0.37 -0.06 -0.55 8.46 8.21 3nn9A1 SER 319 HA -0.04 -0.00 0.31 -0.75 4.49 4.00 3nn9A1 SER 319 HB2 -0.04 -0.10 0.14 -0.04 3.95 3.91 3nn9A1 SER 319 HB3 -0.04 -0.00 -0.01 -0.04 3.93 3.84 3nn9A1 PRO 320 HA -0.20 0.08 0.38 -0.51 4.44 4.19 3nn9A1 PRO 320 HB2 -0.10 0.08 -0.39 -0.04 2.28 1.82 3nn9A1 PRO 320 HB3 -0.13 0.02 -0.55 -0.04 2.02 1.31 3nn9A1 PRO 320 HG2 -0.06 0.13 -0.38 -0.04 2.03 1.68 3nn9A1 PRO 320 HG3 -0.06 0.07 -0.45 -0.04 2.03 1.55 3nn9A1 PRO 320 HD2 -0.06 0.35 -0.09 -0.04 3.68 3.83 3nn9A1 PRO 320 HD3 -0.05 -0.09 -0.23 -0.04 3.65 3.24 3nn9A1 VAL 321 H -0.08 0.09 -0.33 -0.55 8.24 7.37 3nn9A1 VAL 321 HA -0.09 0.02 0.52 -0.75 4.13 3.82 3nn9A1 VAL 321 HB -0.08 -0.06 0.01 -0.04 2.12 1.95 3nn9A1 VAL 321 HG13 -0.08 -0.00 -0.17 -0.04 0.97 0.68 3nn9A1 VAL 321 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 3nn9A1 LEU 322 H -0.10 0.13 0.14 -0.55 8.37 8.00 3nn9A1 LEU 322 HA -0.08 0.02 0.59 -0.75 4.35 4.13 3nn9A1 LEU 322 HB2 -0.07 0.01 0.09 -0.04 1.64 1.63 3nn9A1 LEU 322 HB3 -0.05 0.12 0.02 -0.04 1.64 1.69 3nn9A1 LEU 322 HG -0.22 0.25 -0.01 -0.04 1.64 1.62 3nn9A1 LEU 322 HD13 -0.25 0.00 -0.13 -0.04 0.93 0.51 3nn9A1 LEU 322 HD23 -0.26 -0.04 -0.16 -0.04 0.89 0.39 3nn9A1 THR 323 H -0.04 0.08 0.23 -0.55 8.28 8.00 3nn9A1 THR 323 HA -0.07 0.31 1.16 -0.75 4.39 5.04 3nn9A1 THR 323 HB -0.11 0.14 0.27 -0.04 4.32 4.58 3nn9A1 THR 323 HG23 -0.11 -0.01 -0.33 -0.04 1.22 0.74 3nn9A1 ASP 324 H -0.00 0.39 0.07 -0.55 8.40 8.31 3nn9A1 ASP 324 HA 0.02 0.13 0.82 -0.75 4.63 4.83 3nn9A1 ASP 324 HB2 0.04 -0.07 -0.06 -0.04 2.71 2.58 3nn9A1 ASP 324 HB3 0.04 0.10 0.10 -0.04 2.70 2.89 3nn9A1 ASN 325 H 0.04 0.20 0.01 -0.55 8.53 8.24 3nn9A1 ASN 325 HA 0.04 0.11 0.14 -0.75 4.76 4.29 3nn9A1 ASN 325 HB2 0.05 0.13 -0.24 -0.04 2.88 2.77 3nn9A1 ASN 325 HB3 0.07 -0.12 -0.17 -0.04 2.79 2.53 3nn9A1 ASN 325 HD21 0.07 -0.14 -0.59 -0.04 7.03 6.34 3nn9A1 ASN 325 HD22 0.05 0.27 -0.16 -0.04 7.74 7.86 3nn9A1 PRO 326 HA 0.04 0.26 0.20 -0.51 4.44 4.43 3nn9A1 PRO 326 HB2 0.03 -0.00 0.04 -0.04 2.28 2.31 3nn9A1 PRO 326 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 3nn9A1 PRO 326 HG2 0.04 0.01 -0.06 -0.04 2.03 1.98 3nn9A1 PRO 326 HG3 0.04 -0.02 0.03 -0.04 2.03 2.04 3nn9A1 PRO 326 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 3nn9A1 PRO 326 HD3 0.05 0.04 -0.01 -0.04 3.65 3.68 3nn9A1 ARG 327 H 0.03 0.60 0.22 -0.55 8.46 8.76 3nn9A1 ARG 327 HA 0.04 0.11 0.58 -0.75 4.34 4.31 3nn9A1 ARG 327 HB2 0.02 0.06 -0.00 -0.04 1.90 1.94 3nn9A1 ARG 327 HB3 0.02 0.02 -0.41 -0.04 1.80 1.39 3nn9A1 ARG 327 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.53 3nn9A1 ARG 327 HG3 0.01 -0.10 -0.15 -0.04 1.67 1.38 3nn9A1 ARG 327 HD2 -0.02 -0.07 -0.10 -0.04 3.22 2.99 3nn9A1 ARG 327 HD3 -0.01 0.25 -0.18 -0.04 3.22 3.24 3nn9A1 PRO 328 HA 0.03 -0.02 0.60 -0.51 4.44 4.54 3nn9A1 PRO 328 HB2 0.10 0.07 0.07 -0.04 2.28 2.48 3nn9A1 PRO 328 HB3 0.05 -0.02 0.10 -0.04 2.02 2.12 3nn9A1 PRO 328 HG2 0.21 0.08 -0.04 -0.04 2.03 2.24 3nn9A1 PRO 328 HG3 0.17 0.21 0.05 -0.04 2.03 2.41 3nn9A1 PRO 328 HD2 0.09 0.09 0.13 -0.04 3.68 3.95 3nn9A1 PRO 328 HD3 0.06 0.06 -0.10 -0.04 3.65 3.63 3nn9A1 ASP 329 H 0.02 0.01 0.11 -0.55 8.40 7.99 3nn9A1 ASP 329 HA -0.01 0.06 0.54 -0.75 4.63 4.47 3nn9A1 ASP 329 HB2 0.01 -0.02 -0.00 -0.04 2.71 2.66 3nn9A1 ASP 329 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 3nn9A1 ASP 330 H -0.04 0.01 0.16 -0.55 8.40 7.99 3nn9A1 ASP 330 HA -0.12 0.20 0.44 -0.75 4.63 4.39 3nn9A1 ASP 330 HB2 -0.05 -0.13 0.17 -0.04 2.71 2.65 3nn9A1 ASP 330 HB3 -0.08 0.15 -0.03 -0.04 2.70 2.70 3nn9A1 PRO 331 HA -0.02 0.05 0.62 -0.51 4.44 4.58 3nn9A1 PRO 331 HB2 -0.02 -0.22 0.30 -0.04 2.28 2.30 3nn9A1 PRO 331 HB3 0.04 0.01 0.17 -0.04 2.02 2.20 3nn9A1 PRO 331 HG2 -0.27 0.13 0.02 -0.04 2.03 1.87 3nn9A1 PRO 331 HG3 -0.85 -0.02 0.14 -0.04 2.03 1.25 3nn9A1 PRO 331 HD2 -0.26 0.41 0.27 -0.04 3.68 4.06 3nn9A1 PRO 331 HD3 -0.34 0.22 0.21 -0.04 3.65 3.70 3nn9A1 THR 332 H -0.02 0.03 0.22 -0.55 8.28 7.97 3nn9A1 THR 332 HA -0.03 0.24 0.92 -0.75 4.39 4.76 3nn9A1 THR 332 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 3nn9A1 THR 332 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.11 3nn9A1 VAL 333 H -0.02 0.12 0.27 -0.55 8.24 8.06 3nn9A1 VAL 333 HA -0.02 0.25 0.84 -0.75 4.13 4.44 3nn9A1 VAL 333 HB 0.02 -0.02 0.01 -0.04 2.12 2.08 3nn9A1 VAL 333 HG13 -0.00 0.01 0.10 -0.04 0.97 1.03 3nn9A1 VAL 333 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.83 3nn9A1 GLY 335 H -0.02 0.38 0.32 -0.55 8.43 8.56 3nn9A1 GLY 335 HA2 -0.10 0.10 0.75 -0.51 4.01 4.25 3nn9A1 GLY 335 HA3 -0.07 0.33 0.16 -0.51 4.01 3.93 3nn9A1 LYS 336 H -0.01 0.32 0.11 -0.55 8.42 8.28 3nn9A1 LYS 336 HA 0.01 -0.02 0.83 -0.75 4.32 4.40 3nn9A1 LYS 336 HB2 0.08 0.02 0.01 -0.04 1.87 1.94 3nn9A1 LYS 336 HB3 -0.06 0.04 -0.13 -0.04 1.79 1.60 3nn9A1 LYS 336 HG2 -0.01 -0.10 -0.03 -0.04 1.46 1.29 3nn9A1 LYS 336 HG3 0.07 0.06 -0.24 -0.04 1.46 1.31 3nn9A1 LYS 336 HD2 0.11 -0.01 -0.09 -0.04 1.69 1.66 3nn9A1 LYS 336 HD3 -0.09 0.09 -0.23 -0.04 1.68 1.41 3nn9A1 LYS 336 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 3nn9A1 LYS 336 HE3 -0.14 0.02 -0.00 -0.04 2.99 2.82 3nn9A1 CYS 337 H 0.01 0.09 0.11 -0.55 8.50 8.16 3nn9A1 CYS 337 HA 0.06 0.26 0.22 -0.75 4.58 4.36 3nn9A1 CYS 337 HB2 0.03 -0.06 0.12 -0.04 2.97 3.01 3nn9A1 CYS 337 HB3 0.05 0.01 0.06 -0.04 2.97 3.04 3nn9A1 ASN 338 H 0.02 0.03 0.01 -0.55 8.53 8.05 3nn9A1 ASN 338 HA 0.23 0.15 0.89 -0.75 4.76 5.28 3nn9A1 ASN 338 HB2 0.04 -0.02 0.02 -0.04 2.88 2.87 3nn9A1 ASN 338 HB3 0.07 0.03 0.18 -0.04 2.79 3.04 3nn9A1 ASN 338 HD21 0.05 -0.01 0.00 -0.04 7.03 7.02 3nn9A1 ASN 338 HD22 0.08 -0.01 0.10 -0.04 7.74 7.86 3nn9A1 ASP 339 H -0.14 0.23 -0.11 -0.55 8.40 7.84 3nn9A1 ASP 339 HA -0.15 0.21 0.75 -0.75 4.63 4.68 3nn9A1 ASP 339 HB2 -0.10 -0.14 -0.04 -0.04 2.71 2.39 3nn9A1 ASP 339 HB3 -0.16 0.18 -0.02 -0.04 2.70 2.66 3nn9A1 PRO 340 HA -0.59 0.01 0.62 -0.51 4.44 3.97 3nn9A1 PRO 340 HB2 -0.23 0.41 -0.33 -0.04 2.28 2.09 3nn9A1 PRO 340 HB3 -0.20 -0.10 -0.09 -0.04 2.02 1.59 3nn9A1 PRO 340 HG2 -0.27 0.04 0.05 -0.04 2.03 1.81 3nn9A1 PRO 340 HG3 -0.31 0.01 -0.03 -0.04 2.03 1.66 3nn9A1 PRO 340 HD2 -0.20 0.13 0.20 -0.04 3.68 3.77 3nn9A1 PRO 340 HD3 -0.23 0.05 0.03 -0.04 3.65 3.46 3nn9A1 TYR 341 H -0.05 0.00 0.25 -0.55 8.29 7.94 3nn9A1 TYR 341 HA -0.13 0.15 0.75 -0.75 4.56 4.58 3nn9A1 TYR 341 HB2 -0.09 0.02 0.17 -0.04 3.06 3.12 3nn9A1 TYR 341 HB3 -0.07 -0.17 0.20 -0.04 2.98 2.90 3nn9A1 TYR 341 HD2 -0.06 -0.06 -0.06 -0.04 7.15 6.93 3nn9A1 TYR 341 HE2 -0.04 -0.01 0.00 -0.04 6.85 6.76 3nn9A1 PRO 342 HA -0.18 0.18 0.47 -0.51 4.44 4.40 3nn9A1 PRO 342 HB2 -0.19 -0.04 0.03 -0.04 2.28 2.04 3nn9A1 PRO 342 HB3 -0.22 0.04 0.06 -0.04 2.02 1.85 3nn9A1 PRO 342 HG2 -0.41 0.02 -0.01 -0.04 2.03 1.58 3nn9A1 PRO 342 HG3 -0.29 -0.01 0.05 -0.04 2.03 1.74 3nn9A1 PRO 342 HD2 -1.26 0.06 0.20 -0.04 3.68 2.64 3nn9A1 PRO 342 HD3 -0.42 0.24 0.27 -0.04 3.65 3.70 3nn9A1 GLY 343 H -0.09 0.11 0.03 -0.55 8.43 7.93 3nn9A1 GLY 343 HA2 -0.05 -0.06 0.33 -0.51 4.01 3.73 3nn9A1 GLY 343 HA3 -0.01 0.25 0.78 -0.51 4.01 4.52 3nn9A1 ASN 344 H -0.01 0.40 -0.04 -0.55 8.53 8.33 3nn9A1 ASN 344 HA 0.01 0.06 0.60 -0.75 4.76 4.67 3nn9A1 ASN 344 HB2 0.02 -0.04 -0.34 -0.04 2.88 2.49 3nn9A1 ASN 344 HB3 0.03 0.10 -0.11 -0.04 2.79 2.77 3nn9A1 ASN 344 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.94 3nn9A1 ASN 344 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.65 3nn9A1 ASN 345 H 0.01 0.12 0.08 -0.55 8.53 8.20 3nn9A1 ASN 345 HA 0.02 0.29 0.90 -0.75 4.76 5.21 3nn9A1 ASN 345 HB2 0.03 -0.09 0.09 -0.04 2.88 2.88 3nn9A1 ASN 345 HB3 0.09 0.08 0.13 -0.04 2.79 3.05 3nn9A1 ASN 345 HD21 -0.13 -0.08 -0.01 -0.04 7.03 6.77 3nn9A1 ASN 345 HD22 -0.04 0.15 0.04 -0.04 7.74 7.84 3nn9A1 ASN 346 H 0.10 0.57 0.32 -0.55 8.53 8.98 3nn9A1 ASN 346 HA 0.08 0.10 0.39 -0.75 4.76 4.57 3nn9A1 ASN 346 HB2 0.05 0.14 -0.27 -0.04 2.88 2.75 3nn9A1 ASN 346 HB3 0.04 -0.08 0.20 -0.04 2.79 2.91 3nn9A1 ASN 346 HD21 0.09 -0.00 0.00 -0.04 7.03 7.08 3nn9A1 ASN 346 HD22 0.06 -0.01 -0.07 -0.04 7.74 7.67 3nn9A1 ASN 347 H 0.06 0.41 -0.00 -0.55 8.53 8.45 3nn9A1 ASN 347 HA 0.05 -0.02 0.41 -0.75 4.76 4.45 3nn9A1 ASN 347 HB2 0.04 0.13 -0.18 -0.04 2.88 2.82 3nn9A1 ASN 347 HB3 0.04 -0.01 -0.11 -0.04 2.79 2.67 3nn9A1 ASN 347 HD21 0.04 -0.07 0.05 -0.04 7.03 7.00 3nn9A1 ASN 347 HD22 0.03 -0.03 0.01 -0.04 7.74 7.72 3nn9A1 GLY 348 H 0.07 0.22 0.19 -0.55 8.43 8.37 3nn9A1 GLY 348 HA2 0.06 0.25 0.23 -0.51 4.01 4.03 3nn9A1 GLY 348 HA3 0.06 -0.02 0.47 -0.51 4.01 4.02 3nn9A1 VAL 349 H 0.02 0.31 0.18 -0.55 8.24 8.21 3nn9A1 VAL 349 HA -0.01 -0.03 0.46 -0.75 4.13 3.79 3nn9A1 VAL 349 HB 0.09 0.12 -0.22 -0.04 2.12 2.07 3nn9A1 VAL 349 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 3nn9A1 VAL 349 HG23 0.18 0.02 0.05 -0.04 0.95 1.17 3nn9A1 LYS 350 H -0.82 0.04 0.14 -0.55 8.42 7.23 3nn9A1 LYS 350 HA -0.18 0.12 0.69 -0.75 4.32 4.20 3nn9A1 LYS 350 HB2 -0.70 -0.04 0.21 -0.04 1.87 1.30 3nn9A1 LYS 350 HB3 -0.99 -0.18 0.24 -0.04 1.79 0.83 3nn9A1 LYS 350 HG2 -0.07 0.15 0.01 -0.04 1.46 1.52 3nn9A1 LYS 350 HG3 -0.09 0.26 0.20 -0.04 1.46 1.79 3nn9A1 LYS 350 HD2 0.01 0.02 0.13 -0.04 1.69 1.82 3nn9A1 LYS 350 HD3 0.17 -0.15 0.06 -0.04 1.68 1.72 3nn9A1 LYS 350 HE2 0.13 0.15 -0.23 -0.04 2.99 2.99 3nn9A1 LYS 350 HE3 0.12 -0.07 -0.04 -0.04 2.99 2.95 3nn9A1 GLY 351 H -0.02 0.25 0.13 -0.55 8.43 8.24 3nn9A1 GLY 351 HA2 0.12 0.04 0.54 -0.51 4.01 4.20 3nn9A1 GLY 351 HA3 0.03 0.10 0.28 -0.51 4.01 3.91 3nn9A1 PHE 352 H -0.10 0.34 0.22 -0.55 8.34 8.25 3nn9A1 PHE 352 HA -0.06 0.16 0.61 -0.75 4.62 4.57 3nn9A1 PHE 352 HB2 -0.15 -0.03 0.17 -0.04 3.15 3.10 3nn9A1 PHE 352 HB3 -0.10 0.05 -0.12 -0.04 3.06 2.85 3nn9A1 PHE 352 HD2 -0.25 0.00 -0.26 -0.04 7.28 6.73 3nn9A1 PHE 352 HE2 -0.15 -0.01 -0.18 -0.04 7.38 7.01 3nn9A1 PHE 352 HZ -1.33 -0.02 -0.20 -0.04 7.32 5.73 3nn9A1 SER 353 H -0.07 0.35 0.24 -0.55 8.46 8.43 3nn9A1 SER 353 HA -0.60 0.07 0.33 -0.75 4.49 3.54 3nn9A1 SER 353 HB2 -0.09 0.07 0.05 -0.04 3.95 3.94 3nn9A1 SER 353 HB3 -0.21 0.15 0.25 -0.04 3.93 4.07 3nn9A1 TYR 354 H 0.15 0.69 0.26 -0.55 8.29 8.83 3nn9A1 TYR 354 HA -0.20 0.09 0.75 -0.75 4.56 4.44 3nn9A1 TYR 354 HB2 0.18 0.01 0.21 -0.04 3.06 3.42 3nn9A1 TYR 354 HB3 0.02 0.03 0.08 -0.04 2.98 3.07 3nn9A1 TYR 354 HD2 -0.24 -0.00 -0.07 -0.04 7.15 6.80 3nn9A1 TYR 354 HE2 -0.27 0.06 -0.05 -0.04 6.85 6.55 3nn9A1 LEU 355 H 0.35 0.22 -0.00 -0.55 8.37 8.38 3nn9A1 LEU 355 HA 0.13 0.08 0.69 -0.75 4.35 4.49 3nn9A1 LEU 355 HB2 0.21 0.04 0.11 -0.04 1.64 1.95 3nn9A1 LEU 355 HB3 0.11 -0.05 0.01 -0.04 1.64 1.68 3nn9A1 LEU 355 HG 0.10 0.05 -0.30 -0.04 1.64 1.45 3nn9A1 LEU 355 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 3nn9A1 LEU 355 HD23 0.05 0.01 -0.17 -0.04 0.89 0.73 3nn9A1 ASP 356 H 0.14 0.25 -0.30 -0.55 8.40 7.94 3nn9A1 ASP 356 HA 0.13 0.18 0.77 -0.75 4.63 4.96 3nn9A1 ASP 356 HB2 0.20 -0.03 -0.32 -0.04 2.71 2.52 3nn9A1 ASP 356 HB3 0.15 0.22 -0.03 -0.04 2.70 3.00 3nn9A1 GLY 357 H 0.07 0.18 -0.09 -0.55 8.43 8.05 3nn9A1 GLY 357 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 3nn9A1 GLY 357 HA3 0.04 0.06 0.34 -0.51 4.01 3.95 3nn9A1 VAL 358 H 0.03 0.17 0.20 -0.55 8.24 8.09 3nn9A1 VAL 358 HA -0.01 -0.00 0.63 -0.75 4.13 4.00 3nn9A1 VAL 358 HB 0.02 -0.04 0.24 -0.04 2.12 2.29 3nn9A1 VAL 358 HG13 0.02 0.02 0.02 -0.04 0.97 0.99 3nn9A1 VAL 358 HG23 0.00 0.02 0.08 -0.04 0.95 1.01 3nn9A1 ASN 359 H 0.06 0.27 -0.13 -0.55 8.53 8.18 3nn9A1 ASN 359 HA 0.10 0.11 0.31 -0.75 4.76 4.52 3nn9A1 ASN 359 HB2 0.07 -0.08 0.10 -0.04 2.88 2.93 3nn9A1 ASN 359 HB3 0.09 0.19 0.17 -0.04 2.79 3.21 3nn9A1 ASN 359 HD21 0.02 0.27 0.21 -0.04 7.03 7.49 3nn9A1 ASN 359 HD22 0.07 -0.04 0.01 -0.04 7.74 7.74 3nn9A1 THR 360 H 0.00 0.43 -0.40 -0.55 8.28 7.76 3nn9A1 THR 360 HA 0.21 0.20 0.96 -0.75 4.39 5.00 3nn9A1 THR 360 HB -0.01 0.13 0.12 -0.04 4.32 4.52 3nn9A1 THR 360 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 3nn9A1 TRP 361 H 0.36 0.45 0.30 -0.55 7.97 8.54 3nn9A1 TRP 361 HA 0.06 0.29 1.03 -0.75 4.62 5.24 3nn9A1 TRP 361 HB2 0.32 -0.07 0.06 -0.04 3.23 3.50 3nn9A1 TRP 361 HB3 0.23 0.02 -0.11 -0.04 3.23 3.33 3nn9A1 TRP 361 HD1 0.09 0.03 -0.38 -0.04 7.22 6.92 3nn9A1 TRP 361 HE1 -0.03 0.26 -0.07 -0.04 10.20 10.32 3nn9A1 TRP 361 HE3 0.26 -0.03 -0.40 -0.04 7.59 7.37 3nn9A1 TRP 361 HZ2 -0.03 0.10 -0.28 -0.04 7.44 7.19 3nn9A1 TRP 361 HZ3 0.27 -0.00 -0.52 -0.04 7.13 6.84 3nn9A1 TRP 361 HH2 0.15 0.07 -0.35 -0.04 7.19 7.02 3nn9A1 LEU 362 H 0.05 0.67 0.32 -0.55 8.37 8.86 3nn9A1 LEU 362 HA -0.20 0.09 0.99 -0.75 4.35 4.47 3nn9A1 LEU 362 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.56 3nn9A1 LEU 362 HB3 -0.15 0.16 0.07 -0.04 1.64 1.69 3nn9A1 LEU 362 HG -0.06 -0.04 -0.08 -0.04 1.64 1.42 3nn9A1 LEU 362 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.73 3nn9A1 LEU 362 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 3nn9A1 GLY 363 H -0.58 0.27 0.20 -0.55 8.43 7.77 3nn9A1 GLY 363 HA2 -0.35 0.23 0.95 -0.51 4.01 4.33 3nn9A1 GLY 363 HA3 -0.43 -0.06 0.32 -0.51 4.01 3.34 3nn9A1 ARG 364 H -0.73 0.56 0.32 -0.55 8.46 8.05 3nn9A1 ARG 364 HA -0.21 0.11 0.23 -0.75 4.34 3.71 3nn9A1 ARG 364 HB2 -0.13 0.18 0.12 -0.04 1.90 2.03 3nn9A1 ARG 364 HB3 -0.15 0.08 0.22 -0.04 1.80 1.91 3nn9A1 ARG 364 HG2 -0.16 -0.07 -0.31 -0.04 1.67 1.08 3nn9A1 ARG 364 HG3 -0.24 -0.14 -0.11 -0.04 1.67 1.14 3nn9A1 ARG 364 HD2 -0.10 -0.19 -0.14 -0.04 3.22 2.75 3nn9A1 ARG 364 HD3 -0.10 0.33 -0.08 -0.04 3.22 3.33 3nn9A1 THR 365 H -0.03 0.21 0.06 -0.55 8.28 7.97 3nn9A1 THR 365 HA 0.06 0.14 0.52 -0.75 4.39 4.36 3nn9A1 THR 365 HB 0.09 -0.07 0.17 -0.04 4.32 4.47 3nn9A1 THR 365 HG23 0.17 -0.02 0.05 -0.04 1.22 1.38 3nn9A1 ILE 366 H 0.02 0.18 0.01 -0.55 8.25 7.91 3nn9A1 ILE 366 HA -0.03 0.10 0.53 -0.75 4.18 4.02 3nn9A1 ILE 366 HB 0.01 -0.01 0.19 -0.04 1.89 2.04 3nn9A1 ILE 366 HG12 -0.02 0.07 -0.10 -0.04 1.49 1.40 3nn9A1 ILE 366 HG13 -0.01 -0.01 -0.24 -0.04 1.21 0.91 3nn9A1 ILE 366 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.77 3nn9A1 ILE 366 HD13 0.03 -0.03 0.04 -0.04 0.88 0.88 3nn9A1 SER 367 H 0.03 0.37 0.20 -0.55 8.46 8.52 3nn9A1 SER 367 HA 0.01 -0.04 0.55 -0.75 4.49 4.26 3nn9A1 SER 367 HB2 0.03 0.04 0.17 -0.04 3.95 4.14 3nn9A1 SER 367 HB3 0.07 0.35 0.23 -0.04 3.93 4.53 3nn9A1 ILE 368 H 0.02 0.06 0.20 -0.55 8.25 7.98 3nn9A1 ILE 368 HA 0.02 0.30 0.68 -0.75 4.18 4.42 3nn9A1 ILE 368 HB 0.01 0.34 0.08 -0.04 1.89 2.27 3nn9A1 ILE 368 HG12 0.01 -0.10 0.06 -0.04 1.49 1.42 3nn9A1 ILE 368 HG13 0.02 -0.03 -0.22 -0.04 1.21 0.93 3nn9A1 ILE 368 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.87 3nn9A1 ILE 368 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 3nn9A1 ALA 369 H 0.04 -0.12 -0.04 -0.55 8.40 7.74 3nn9A1 ALA 369 HA 0.04 0.21 0.82 -0.75 4.34 4.66 3nn9A1 ALA 369 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 3nn9A1 SER 370 H 0.08 -0.00 0.01 -0.55 8.46 8.00 3nn9A1 SER 370 HA 0.10 0.25 0.65 -0.75 4.49 4.74 3nn9A1 SER 370 HB2 0.27 0.00 0.00 -0.04 3.95 4.19 3nn9A1 SER 370 HB3 0.15 0.05 -0.14 -0.04 3.93 3.95 3nn9A1 ARG 371 H 0.17 0.17 0.02 -0.55 8.46 8.26 3nn9A1 ARG 371 HA 0.17 0.19 0.59 -0.75 4.34 4.53 3nn9A1 ARG 371 HB2 0.16 -0.03 0.18 -0.04 1.90 2.16 3nn9A1 ARG 371 HB3 0.19 -0.03 0.04 -0.04 1.80 1.96 3nn9A1 ARG 371 HG2 0.15 0.10 -0.03 -0.04 1.67 1.84 3nn9A1 ARG 371 HG3 0.12 -0.01 -0.07 -0.04 1.67 1.67 3nn9A1 ARG 371 HD2 0.07 -0.03 0.05 -0.04 3.22 3.27 3nn9A1 ARG 371 HD3 0.14 -0.08 0.07 -0.04 3.22 3.31 3nn9A1 SER 372 H 0.15 0.49 0.17 -0.55 8.46 8.73 3nn9A1 SER 372 HA 0.19 0.00 0.76 -0.75 4.49 4.70 3nn9A1 SER 372 HB2 -0.28 0.10 -0.09 -0.04 3.95 3.63 3nn9A1 SER 372 HB3 0.28 -0.05 -0.47 -0.04 3.93 3.65 3nn9A1 GLY 373 H 0.05 0.55 0.09 -0.55 8.43 8.57 3nn9A1 GLY 373 HA2 0.06 0.12 -0.30 -0.51 4.01 3.38 3nn9A1 GLY 373 HA3 0.04 -0.05 0.43 -0.51 4.01 3.92 3nn9A1 TYR 374 H 0.13 0.59 0.22 -0.55 8.29 8.68 3nn9A1 TYR 374 HA 0.05 0.32 0.68 -0.75 4.56 4.86 3nn9A1 TYR 374 HB2 0.10 0.06 -0.27 -0.04 3.06 2.90 3nn9A1 TYR 374 HB3 0.11 -0.22 -0.01 -0.04 2.98 2.82 3nn9A1 TYR 374 HD2 0.07 -0.04 -0.16 -0.04 7.15 6.98 3nn9A1 TYR 374 HE2 -0.13 0.01 -0.15 -0.04 6.85 6.54 3nn9A1 GLU 375 H -0.70 0.73 0.34 -0.55 8.60 8.42 3nn9A1 GLU 375 HA 0.06 0.07 0.95 -0.75 4.29 4.61 3nn9A1 GLU 375 HB2 0.01 0.05 -0.00 -0.04 2.09 2.11 3nn9A1 GLU 375 HB3 0.00 -0.07 -0.10 -0.04 1.99 1.78 3nn9A1 GLU 375 HG2 -0.14 0.06 -0.20 -0.04 2.34 2.02 3nn9A1 GLU 375 HG3 -0.15 0.03 -0.18 -0.04 2.34 1.99 3nn9A1 MET 376 H 0.10 0.71 0.36 -0.55 8.47 9.09 3nn9A1 MET 376 HA -0.04 0.29 0.92 -0.75 4.52 4.93 3nn9A1 MET 376 HB2 0.15 0.04 0.09 -0.04 2.15 2.39 3nn9A1 MET 376 HB3 0.44 -0.01 -0.15 -0.04 2.03 2.28 3nn9A1 MET 376 HG2 -0.31 -0.03 -0.18 -0.04 2.63 2.07 3nn9A1 MET 376 HG3 -1.24 -0.02 -0.18 -0.04 2.56 1.07 3nn9A1 MET 376 HE3 -0.18 0.00 -0.35 -0.04 2.10 1.53 3nn9A1 LEU 377 H 0.18 0.72 0.29 -0.55 8.37 9.02 3nn9A1 LEU 377 HA 0.04 0.15 1.06 -0.75 4.35 4.84 3nn9A1 LEU 377 HB2 -0.06 0.03 0.01 -0.04 1.64 1.59 3nn9A1 LEU 377 HB3 -0.09 0.02 -0.10 -0.04 1.64 1.43 3nn9A1 LEU 377 HG -0.04 -0.04 -0.48 -0.04 1.64 1.05 3nn9A1 LEU 377 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 3nn9A1 LEU 377 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 3nn9A1 LYS 378 H -0.46 0.69 0.36 -0.55 8.42 8.45 3nn9A1 LYS 378 HA -1.07 0.21 0.74 -0.75 4.32 3.45 3nn9A1 LYS 378 HB2 -2.10 0.00 -0.02 -0.04 1.87 -0.29 3nn9A1 LYS 378 HB3 -0.61 -0.17 0.25 -0.04 1.79 1.21 3nn9A1 LYS 378 HG2 -0.48 0.04 -0.09 -0.04 1.46 0.89 3nn9A1 LYS 378 HG3 -1.12 0.04 -0.04 -0.04 1.46 0.31 3nn9A1 LYS 378 HD2 -0.27 0.02 -0.05 -0.04 1.69 1.36 3nn9A1 LYS 378 HD3 -0.22 -0.07 -0.05 -0.04 1.68 1.30 3nn9A1 LYS 378 HE2 -0.09 0.02 -0.01 -0.04 2.99 2.87 3nn9A1 LYS 378 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 3nn9A1 VAL 379 H -0.24 0.55 0.14 -0.55 8.24 8.14 3nn9A1 VAL 379 HA -0.13 0.27 0.74 -0.75 4.13 4.24 3nn9A1 VAL 379 HB -0.09 -0.11 0.02 -0.04 2.12 1.90 3nn9A1 VAL 379 HG13 -0.07 0.02 -0.36 -0.04 0.97 0.51 3nn9A1 VAL 379 HG23 -0.11 0.00 -0.42 -0.04 0.95 0.38 3nn9A1 PRO 380 HA -0.05 0.08 0.55 -0.51 4.44 4.50 3nn9A1 PRO 380 HB2 -0.04 -0.01 0.15 -0.04 2.28 2.35 3nn9A1 PRO 380 HB3 -0.03 -0.08 0.22 -0.04 2.02 2.08 3nn9A1 PRO 380 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 3nn9A1 PRO 380 HG3 -0.11 0.18 0.09 -0.04 2.03 2.16 3nn9A1 PRO 380 HD2 -0.08 0.14 0.19 -0.04 3.68 3.89 3nn9A1 PRO 380 HD3 -0.14 0.19 0.01 -0.04 3.65 3.67 3nn9A1 ASN 381 H -0.00 0.57 0.21 -0.55 8.53 8.76 3nn9A1 ASN 381 HA 0.01 -0.06 0.29 -0.75 4.76 4.24 3nn9A1 ASN 381 HB2 -0.01 0.26 -0.17 -0.04 2.88 2.92 3nn9A1 ASN 381 HB3 0.00 -0.11 0.13 -0.04 2.79 2.78 3nn9A1 ASN 381 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.87 3nn9A1 ASN 381 HD22 -0.01 0.10 -0.18 -0.04 7.74 7.61 3nn9A1 ALA 382 H -0.01 0.33 -0.09 -0.55 8.40 8.08 3nn9A1 ALA 382 HA -0.02 0.14 0.16 -0.75 4.34 3.86 3nn9A1 ALA 382 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.36 3nn9A1 LEU 383 H 0.02 0.01 -0.34 -0.55 8.37 7.51 3nn9A1 LEU 383 HA 0.02 0.03 0.54 -0.75 4.35 4.19 3nn9A1 LEU 383 HB2 0.03 0.01 -0.00 -0.04 1.64 1.64 3nn9A1 LEU 383 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 3nn9A1 LEU 383 HG 0.03 0.03 -0.29 -0.04 1.64 1.37 3nn9A1 LEU 383 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 3nn9A1 LEU 383 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.78 3nn9A1 THR 384 H 0.01 0.23 -0.13 -0.55 8.28 7.84 3nn9A1 THR 384 HA 0.02 0.20 0.85 -0.75 4.39 4.70 3nn9A1 THR 384 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 3nn9A1 THR 384 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 3nn9A1 ASP 385 H -0.00 0.49 0.10 -0.55 8.40 8.44 3nn9A1 ASP 385 HA -0.00 0.10 0.77 -0.75 4.63 4.74 3nn9A1 ASP 385 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 3nn9A1 ASP 385 HB3 -0.01 0.12 0.12 -0.04 2.70 2.89 3nn9A1 ASP 386 H -0.01 0.17 0.04 -0.55 8.40 8.06 3nn9A1 ASP 386 HA -0.02 0.31 0.12 -0.75 4.63 4.29 3nn9A1 ASP 386 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 3nn9A1 ASP 386 HB3 -0.00 -0.02 -0.14 -0.04 2.70 2.50 3nn9A1 LYS 387 H -0.02 -0.04 -0.52 -0.55 8.42 7.29 3nn9A1 LYS 387 HA -0.03 0.34 0.67 -0.75 4.32 4.54 3nn9A1 LYS 387 HB2 -0.02 -0.13 -0.05 -0.04 1.87 1.63 3nn9A1 LYS 387 HB3 -0.02 0.00 0.11 -0.04 1.79 1.84 3nn9A1 LYS 387 HG2 -0.02 0.29 0.16 -0.04 1.46 1.85 3nn9A1 LYS 387 HG3 -0.02 -0.00 -0.24 -0.04 1.46 1.16 3nn9A1 LYS 387 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3nn9A1 LYS 387 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3nn9A1 LYS 387 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.84 3nn9A1 LYS 387 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 3nn9A1 SER 388 H -0.03 0.14 -0.13 -0.55 8.46 7.89 3nn9A1 SER 388 HA -0.04 -0.01 0.45 -0.75 4.49 4.14 3nn9A1 SER 388 HB2 -0.05 0.03 -0.15 -0.04 3.95 3.74 3nn9A1 SER 388 HB3 -0.03 0.02 0.00 -0.04 3.93 3.88 3nn9A1 LYS 389 H -0.04 0.09 0.22 -0.55 8.42 8.13 3nn9A1 LYS 389 HA -0.06 0.15 0.70 -0.75 4.32 4.36 3nn9A1 LYS 389 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.85 3nn9A1 LYS 389 HB3 -0.04 0.03 0.14 -0.04 1.79 1.87 3nn9A1 LYS 389 HG2 -0.04 0.15 -0.02 -0.04 1.46 1.52 3nn9A1 LYS 389 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.34 3nn9A1 LYS 389 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 3nn9A1 LYS 389 HD3 -0.05 0.05 -0.25 -0.04 1.68 1.39 3nn9A1 LYS 389 HE2 -0.03 -0.11 0.01 -0.04 2.99 2.81 3nn9A1 LYS 389 HE3 -0.04 0.12 -0.02 -0.04 2.99 3.01 3nn9A1 PRO 390 HA -0.12 0.27 0.69 -0.51 4.44 4.77 3nn9A1 PRO 390 HB2 -0.06 -0.03 -0.06 -0.04 2.28 2.09 3nn9A1 PRO 390 HB3 -0.09 -0.00 0.04 -0.04 2.02 1.93 3nn9A1 PRO 390 HG2 -0.05 0.02 0.00 -0.04 2.03 1.96 3nn9A1 PRO 390 HG3 -0.08 0.05 -0.06 -0.04 2.03 1.91 3nn9A1 PRO 390 HD2 -0.05 0.08 0.17 -0.04 3.68 3.85 3nn9A1 PRO 390 HD3 -0.06 0.15 0.17 -0.04 3.65 3.87 3nn9A1 THR 391 H -0.16 0.55 0.47 -0.55 8.28 8.59 3nn9A1 THR 391 HA -0.05 0.14 0.89 -0.75 4.39 4.62 3nn9A1 THR 391 HB -0.14 0.10 0.12 -0.04 4.32 4.36 3nn9A1 THR 391 HG23 -0.09 -0.03 -0.05 -0.04 1.22 1.02 3nn9A1 GLN 392 H -0.16 0.27 0.35 -0.55 8.47 8.39 3nn9A1 GLN 392 HA 0.04 0.07 0.58 -0.75 4.36 4.29 3nn9A1 GLN 392 HB2 0.02 0.09 -0.22 -0.04 2.15 2.00 3nn9A1 GLN 392 HB3 -0.17 -0.05 -0.04 -0.04 2.02 1.72 3nn9A1 GLN 392 HG2 0.26 0.06 0.06 -0.04 2.40 2.74 3nn9A1 GLN 392 HG3 0.19 -0.01 0.13 -0.04 2.39 2.67 3nn9A1 GLN 392 HE21 0.31 0.46 0.08 -0.04 6.97 7.78 3nn9A1 GLN 392 HE22 0.46 0.00 -0.01 -0.04 7.69 8.10 3nn9A1 GLY 394 H 0.16 0.23 0.20 -0.55 8.43 8.47 3nn9A1 GLY 394 HA2 0.22 0.22 0.88 -0.51 4.01 4.82 3nn9A1 GLY 394 HA3 0.13 0.01 0.33 -0.51 4.01 3.97 3nn9A1 GLN 395 H 0.29 0.64 0.20 -0.55 8.47 9.05 3nn9A1 GLN 395 HA 0.25 0.01 0.28 -0.75 4.36 4.15 3nn9A1 GLN 395 HB2 0.45 0.12 0.00 -0.04 2.15 2.68 3nn9A1 GLN 395 HB3 0.41 -0.07 0.04 -0.04 2.02 2.36 3nn9A1 GLN 395 HG2 0.32 0.08 -0.18 -0.04 2.40 2.58 3nn9A1 GLN 395 HG3 0.28 -0.03 0.10 -0.04 2.39 2.71 3nn9A1 GLN 395 HE21 0.31 0.27 0.09 -0.04 6.97 7.61 3nn9A1 GLN 395 HE22 0.37 0.01 -0.04 -0.04 7.69 7.99 3nn9A1 THR 396 H 0.18 0.13 0.08 -0.55 8.28 8.12 3nn9A1 THR 396 HA 0.14 0.11 0.82 -0.75 4.39 4.71 3nn9A1 THR 396 HB 0.14 -0.00 0.03 -0.04 4.32 4.45 3nn9A1 THR 396 HG23 0.09 -0.00 -0.19 -0.04 1.22 1.08 3nn9A1 ILE 397 H 0.22 0.74 0.37 -0.55 8.25 9.03 3nn9A1 ILE 397 HA 0.36 0.22 0.80 -0.75 4.18 4.81 3nn9A1 ILE 397 HB 0.45 -0.01 -0.11 -0.04 1.89 2.17 3nn9A1 ILE 397 HG12 0.25 0.03 -0.22 -0.04 1.49 1.51 3nn9A1 ILE 397 HG13 0.43 -0.01 -0.23 -0.04 1.21 1.37 3nn9A1 ILE 397 HG23 0.29 -0.00 -0.17 -0.04 0.93 1.01 3nn9A1 ILE 397 HD13 0.25 0.01 -0.32 -0.04 0.88 0.78 3nn9A1 VAL 398 H 0.24 0.45 0.30 -0.55 8.24 8.68 3nn9A1 VAL 398 HA 0.12 0.02 0.66 -0.75 4.13 4.18 3nn9A1 VAL 398 HB 0.21 -0.04 -0.17 -0.04 2.12 2.07 3nn9A1 VAL 398 HG13 0.08 0.09 -0.15 -0.04 0.97 0.94 3nn9A1 VAL 398 HG23 0.16 0.07 -0.19 -0.04 0.95 0.95 3nn9A1 LEU 399 H 0.01 0.12 0.09 -0.55 8.37 8.05 3nn9A1 LEU 399 HA 0.03 0.17 0.56 -0.75 4.35 4.35 3nn9A1 LEU 399 HB2 -0.04 -0.03 0.03 -0.04 1.64 1.56 3nn9A1 LEU 399 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.64 3nn9A1 LEU 399 HG -0.02 -0.02 -0.04 -0.04 1.64 1.53 3nn9A1 LEU 399 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 3nn9A1 LEU 399 HD23 0.03 0.03 -0.09 -0.04 0.89 0.82 3nn9A1 ASN 400 H -0.02 0.19 0.17 -0.55 8.53 8.33 3nn9A1 ASN 400 HA -0.04 0.11 0.21 -0.75 4.76 4.28 3nn9A1 ASN 400 HB2 -0.02 0.01 0.14 -0.04 2.88 2.97 3nn9A1 ASN 400 HB3 -0.05 0.02 0.02 -0.04 2.79 2.74 3nn9A1 ASN 400 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 3nn9A1 ASN 400 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.63 3nn9A1 THR 401 H -0.10 0.01 -0.35 -0.55 8.28 7.29 3nn9A1 THR 401 HA -0.25 0.16 0.52 -0.75 4.39 4.06 3nn9A1 THR 401 HB -0.15 0.02 0.07 -0.04 4.32 4.22 3nn9A1 THR 401 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.07 3nn9A1 ASP 402 H -0.17 0.50 -0.18 -0.55 8.40 8.00 3nn9A1 ASP 402 HA -0.40 0.24 1.17 -0.75 4.63 4.89 3nn9A1 ASP 402 HB2 -0.04 0.04 -0.01 -0.04 2.71 2.66 3nn9A1 ASP 402 HB3 -0.04 -0.07 0.15 -0.04 2.70 2.70 3nn9A1 TRP 403 H -0.01 0.04 0.20 -0.55 7.97 7.64 3nn9A1 TRP 403 HA 0.04 0.14 0.54 -0.75 4.62 4.59 3nn9A1 TRP 403 HB2 0.02 -0.07 0.22 -0.04 3.23 3.37 3nn9A1 TRP 403 HB3 0.02 0.17 0.22 -0.04 3.23 3.60 3nn9A1 TRP 403 HD1 -0.00 -0.08 0.13 -0.04 7.22 7.22 3nn9A1 TRP 403 HE1 -0.03 -0.05 0.02 -0.04 10.20 10.10 3nn9A1 TRP 403 HE3 0.02 0.32 0.07 -0.04 7.59 7.96 3nn9A1 TRP 403 HZ2 -0.03 0.00 -0.04 -0.04 7.44 7.33 3nn9A1 TRP 403 HZ3 0.00 -0.05 -0.12 -0.04 7.13 6.92 3nn9A1 TRP 403 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3nn9A1 SER 404 H 0.34 0.41 0.01 -0.55 8.46 8.68 3nn9A1 SER 404 HA 0.18 0.14 0.77 -0.75 4.49 4.82 3nn9A1 SER 404 HB2 0.16 0.06 0.08 -0.04 3.95 4.21 3nn9A1 SER 404 HB3 0.21 -0.07 -0.16 -0.04 3.93 3.87 3nn9A1 GLY 405 H 0.20 0.34 0.22 -0.55 8.43 8.64 3nn9A1 GLY 405 HA2 0.20 -0.01 0.41 -0.51 4.01 4.10 3nn9A1 GLY 405 HA3 0.14 0.03 0.73 -0.51 4.01 4.40 3nn9A1 TYR 406 H 0.30 0.02 0.20 -0.55 8.29 8.25 3nn9A1 TYR 406 HA 0.10 0.32 0.42 -0.75 4.56 4.64 3nn9A1 TYR 406 HB2 0.15 -0.12 0.19 -0.04 3.06 3.24 3nn9A1 TYR 406 HB3 0.17 0.15 0.08 -0.04 2.98 3.34 3nn9A1 TYR 406 HD2 0.11 0.02 0.07 -0.04 7.15 7.31 3nn9A1 TYR 406 HE2 0.07 0.06 0.09 -0.04 6.85 7.03 3nn9A1 SER 407 H 0.06 0.52 0.22 -0.55 8.46 8.71 3nn9A1 SER 407 HA -0.37 0.17 0.90 -0.75 4.49 4.43 3nn9A1 SER 407 HB2 -0.11 -0.01 0.12 -0.04 3.95 3.91 3nn9A1 SER 407 HB3 -0.23 -0.03 0.02 -0.04 3.93 3.65 3nn9A1 GLY 408 H -1.11 0.29 0.34 -0.55 8.43 7.40 3nn9A1 GLY 408 HA2 -0.18 0.16 0.48 -0.51 4.01 3.96 3nn9A1 GLY 408 HA3 -0.19 0.09 0.35 -0.51 4.01 3.74 3nn9A1 SER 409 H -0.04 0.17 0.24 -0.55 8.46 8.29 3nn9A1 SER 409 HA -0.13 0.25 0.93 -0.75 4.49 4.79 3nn9A1 SER 409 HB2 0.05 0.02 0.03 -0.04 3.95 4.01 3nn9A1 SER 409 HB3 -0.20 -0.03 -0.00 -0.04 3.93 3.66 3nn9A1 PHE 410 H -0.01 0.52 0.31 -0.55 8.34 8.61 3nn9A1 PHE 410 HA 0.11 0.17 0.30 -0.75 4.62 4.45 3nn9A1 PHE 410 HB2 0.08 -0.09 0.25 -0.04 3.15 3.35 3nn9A1 PHE 410 HB3 0.13 0.19 0.25 -0.04 3.06 3.58 3nn9A1 PHE 410 HD2 0.04 -0.01 -0.26 -0.04 7.28 7.01 3nn9A1 PHE 410 HE2 -0.15 0.03 -0.23 -0.04 7.38 6.99 3nn9A1 PHE 410 HZ -0.44 -0.03 -0.15 -0.04 7.32 6.66 3nn9A1 MET 411 H 0.01 0.33 0.28 -0.55 8.47 8.55 3nn9A1 MET 411 HA -0.52 0.14 0.43 -0.75 4.52 3.83 3nn9A1 MET 411 HB2 -1.04 -0.03 0.02 -0.04 2.15 1.07 3nn9A1 MET 411 HB3 -0.72 -0.02 -0.04 -0.04 2.03 1.21 3nn9A1 MET 411 HG2 -0.33 0.09 0.38 -0.04 2.63 2.73 3nn9A1 MET 411 HG3 -0.08 -0.01 -0.19 -0.04 2.56 2.24 3nn9A1 MET 411 HE3 0.19 -0.03 -0.01 -0.04 2.10 2.21 3nn9A1 ASP 412 H -0.27 0.28 0.12 -0.55 8.40 7.98 3nn9A1 ASP 412 HA 0.12 0.13 0.63 -0.75 4.63 4.75 3nn9A1 ASP 412 HB2 0.09 0.03 0.03 -0.04 2.71 2.82 3nn9A1 ASP 412 HB3 0.01 0.03 0.24 -0.04 2.70 2.94 3nn9A1 TYR 412 H -0.25 0.34 0.14 -0.55 8.29 7.97 3nn9A1 TYR 412 HA -0.30 0.07 0.27 -0.75 4.56 3.84 3nn9A1 TYR 412 HB2 -1.52 0.02 0.03 -0.04 3.06 1.56 3nn9A1 TYR 412 HB3 -0.75 0.01 0.08 -0.04 2.98 2.28 3nn9A1 TYR 412 HD2 -0.83 -0.00 0.07 -0.04 7.15 6.35 3nn9A1 TYR 412 HE2 -0.22 0.17 0.12 -0.04 6.85 6.87 3nn9A1 TRP 412 H 0.33 -0.01 -0.44 -0.55 7.97 7.30 3nn9A1 TRP 412 HA 0.12 0.19 0.74 -0.75 4.62 4.91 3nn9A1 TRP 412 HB2 0.05 0.01 -0.03 -0.04 3.23 3.22 3nn9A1 TRP 412 HB3 0.05 0.10 0.17 -0.04 3.23 3.51 3nn9A1 TRP 412 HD1 0.07 0.06 0.02 -0.04 7.22 7.33 3nn9A1 TRP 412 HE1 0.10 0.02 -0.04 -0.04 10.20 10.25 3nn9A1 TRP 412 HE3 0.10 -0.00 -0.23 -0.04 7.59 7.42 3nn9A1 TRP 412 HZ2 0.17 -0.05 -0.25 -0.04 7.44 7.27 3nn9A1 TRP 412 HZ3 0.20 0.09 -0.00 -0.04 7.13 7.37 3nn9A1 TRP 412 HH2 0.18 0.17 0.02 -0.04 7.19 7.53 3nn9A1 ALA 413 H 0.12 0.33 -0.15 -0.55 8.40 8.14 3nn9A1 ALA 413 HA 0.11 0.03 0.62 -0.75 4.34 4.34 3nn9A1 ALA 413 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 3nn9A1 GLU 414 H 0.06 0.06 0.16 -0.55 8.60 8.33 3nn9A1 GLU 414 HA 0.04 0.11 0.56 -0.75 4.29 4.25 3nn9A1 GLU 414 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 3nn9A1 GLU 414 HB3 0.02 -0.02 0.05 -0.04 1.99 2.01 3nn9A1 GLU 414 HG2 0.05 0.04 0.06 -0.04 2.34 2.44 3nn9A1 GLU 414 HG3 0.06 0.02 0.10 -0.04 2.34 2.48 3nn9A1 GLY 415 H 0.00 0.20 0.15 -0.55 8.43 8.24 3nn9A1 GLY 415 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.75 3nn9A1 GLY 415 HA3 -0.01 0.20 0.81 -0.51 4.01 4.50 3nn9A1 GLU 416 H -0.03 0.12 0.16 -0.55 8.60 8.30 3nn9A1 GLU 416 HA -0.05 0.16 0.55 -0.75 4.29 4.20 3nn9A1 GLU 416 HB2 -0.04 0.01 0.12 -0.04 2.09 2.14 3nn9A1 GLU 416 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 3nn9A1 GLU 416 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 3nn9A1 GLU 416 HG3 -0.04 0.04 -0.11 -0.04 2.34 2.18 3nn9A1 CYS 417 H -0.07 0.16 -0.21 -0.55 8.50 7.83 3nn9A1 CYS 417 HA -0.19 0.14 0.83 -0.75 4.58 4.60 3nn9A1 CYS 417 HB2 -0.05 0.09 -0.26 -0.04 2.97 2.71 3nn9A1 CYS 417 HB3 -0.06 0.01 -0.35 -0.04 2.97 2.53 3nn9A1 TYR 418 H -0.09 0.46 0.10 -0.55 8.29 8.21 3nn9A1 TYR 418 HA -0.09 0.10 0.59 -0.75 4.56 4.41 3nn9A1 TYR 418 HB2 0.01 -0.06 -0.07 -0.04 3.06 2.90 3nn9A1 TYR 418 HB3 -0.07 0.03 -0.07 -0.04 2.98 2.83 3nn9A1 TYR 418 HD2 0.04 0.05 -0.07 -0.04 7.15 7.13 3nn9A1 TYR 418 HE2 0.06 0.07 0.01 -0.04 6.85 6.96 3nn9A1 ARG 419 H -0.04 0.18 0.15 -0.55 8.46 8.20 3nn9A1 ARG 419 HA -0.15 0.04 0.73 -0.75 4.34 4.20 3nn9A1 ARG 419 HB2 -0.08 0.05 0.08 -0.04 1.90 1.91 3nn9A1 ARG 419 HB3 -0.12 -0.04 0.19 -0.04 1.80 1.79 3nn9A1 ARG 419 HG2 -0.19 -0.04 -0.03 -0.04 1.67 1.37 3nn9A1 ARG 419 HG3 -0.16 0.04 0.06 -0.04 1.67 1.57 3nn9A1 ARG 419 HD2 -0.04 -0.01 0.04 -0.04 3.22 3.17 3nn9A1 ARG 419 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.13 3nn9A1 ALA 420 H -0.33 0.12 0.13 -0.55 8.40 7.78 3nn9A1 ALA 420 HA -0.41 0.13 0.77 -0.75 4.34 4.08 3nn9A1 ALA 420 HB3 -1.01 0.02 0.08 -0.04 1.41 0.46 3nn9A1 CYS 421 H -0.34 0.43 0.43 -0.55 8.50 8.48 3nn9A1 CYS 421 HA -0.12 0.20 0.95 -0.75 4.58 4.86 3nn9A1 CYS 421 HB2 -1.84 0.01 -0.01 -0.04 2.97 1.10 3nn9A1 CYS 421 HB3 -0.88 0.08 0.14 -0.04 2.97 2.27 3nn9A1 PHE 422 H -0.32 0.61 0.46 -0.55 8.34 8.54 3nn9A1 PHE 422 HA -0.26 0.24 0.81 -0.75 4.62 4.66 3nn9A1 PHE 422 HB2 -1.08 0.10 0.16 -0.04 3.15 2.29 3nn9A1 PHE 422 HB3 -0.71 0.01 -0.18 -0.04 3.06 2.14 3nn9A1 PHE 422 HD2 -0.58 0.07 -0.32 -0.04 7.28 6.41 3nn9A1 PHE 422 HE2 -1.13 -0.01 -0.26 -0.04 7.38 5.94 3nn9A1 PHE 422 HZ -0.31 -0.01 -0.22 -0.04 7.32 6.74 3nn9A1 TYR 423 H -0.41 0.41 0.40 -0.55 8.29 8.15 3nn9A1 TYR 423 HA -0.09 0.19 1.09 -0.75 4.56 4.99 3nn9A1 TYR 423 HB2 -0.10 0.02 -0.03 -0.04 3.06 2.91 3nn9A1 TYR 423 HB3 -0.04 -0.08 -0.15 -0.04 2.98 2.67 3nn9A1 TYR 423 HD2 0.02 -0.04 -0.33 -0.04 7.15 6.76 3nn9A1 TYR 423 HE2 0.10 -0.01 -0.20 -0.04 6.85 6.70 3nn9A1 VAL 424 H 0.08 0.63 0.39 -0.55 8.24 8.79 3nn9A1 VAL 424 HA -0.09 0.26 1.02 -0.75 4.13 4.57 3nn9A1 VAL 424 HB -0.02 -0.10 -0.01 -0.04 2.12 1.94 3nn9A1 VAL 424 HG13 -0.16 0.08 -0.14 -0.04 0.97 0.72 3nn9A1 VAL 424 HG23 -0.38 -0.02 -0.19 -0.04 0.95 0.31 3nn9A1 GLU 425 H 0.17 0.97 0.24 -0.55 8.60 9.43 3nn9A1 GLU 425 HA 0.09 0.13 0.77 -0.75 4.29 4.53 3nn9A1 GLU 425 HB2 0.18 0.04 0.07 -0.04 2.09 2.34 3nn9A1 GLU 425 HB3 0.19 -0.05 0.16 -0.04 1.99 2.25 3nn9A1 GLU 425 HG2 0.06 0.05 -0.43 -0.04 2.34 1.97 3nn9A1 GLU 425 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 3nn9A1 LEU 426 H 0.07 0.34 0.19 -0.55 8.37 8.42 3nn9A1 LEU 426 HA 0.14 0.23 0.58 -0.75 4.35 4.55 3nn9A1 LEU 426 HB2 0.09 -0.25 0.17 -0.04 1.64 1.60 3nn9A1 LEU 426 HB3 0.13 -0.04 0.01 -0.04 1.64 1.70 3nn9A1 LEU 426 HG 0.08 0.08 -0.44 -0.04 1.64 1.32 3nn9A1 LEU 426 HD13 0.09 -0.04 -0.32 -0.04 0.93 0.62 3nn9A1 LEU 426 HD23 0.12 0.00 -0.04 -0.04 0.89 0.93 3nn9A1 ILE 427 H 0.11 0.59 0.20 -0.55 8.25 8.59 3nn9A1 ILE 427 HA 0.03 0.19 0.74 -0.75 4.18 4.38 3nn9A1 ILE 427 HB -0.07 -0.02 0.10 -0.04 1.89 1.86 3nn9A1 ILE 427 HG12 -0.03 -0.03 0.00 -0.04 1.49 1.39 3nn9A1 ILE 427 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 3nn9A1 ILE 427 HG23 -0.09 0.02 -0.08 -0.04 0.93 0.74 3nn9A1 ILE 427 HD13 -0.04 -0.01 0.11 -0.04 0.88 0.90 3nn9A1 ARG 428 H 0.05 0.84 0.45 -0.55 8.46 9.24 3nn9A1 ARG 428 HA -0.06 0.08 0.77 -0.75 4.34 4.37 3nn9A1 ARG 428 HB2 0.26 -0.01 -0.08 -0.04 1.90 2.03 3nn9A1 ARG 428 HB3 0.13 -0.04 -0.06 -0.04 1.80 1.79 3nn9A1 ARG 428 HG2 0.13 0.05 -0.26 -0.04 1.67 1.55 3nn9A1 ARG 428 HG3 0.17 -0.09 -0.16 -0.04 1.67 1.54 3nn9A1 ARG 428 HD2 0.19 0.30 -0.40 -0.04 3.22 3.27 3nn9A1 ARG 428 HD3 0.19 -0.14 -0.13 -0.04 3.22 3.10 3nn9A1 GLY 429 H -0.32 0.04 0.16 -0.55 8.43 7.77 3nn9A1 GLY 429 HA2 -0.74 0.01 0.35 -0.51 4.01 3.13 3nn9A1 GLY 429 HA3 -0.54 0.25 0.80 -0.51 4.01 4.00 3nn9A1 ARG 430 H -0.38 0.51 0.18 -0.55 8.46 8.21 3nn9A1 ARG 430 HA -0.31 -0.08 0.21 -0.75 4.34 3.41 3nn9A1 ARG 430 HB2 -0.22 0.05 -0.04 -0.04 1.90 1.65 3nn9A1 ARG 430 HB3 -0.21 -0.01 -0.04 -0.04 1.80 1.49 3nn9A1 ARG 430 HG2 -0.33 -0.06 -0.07 -0.04 1.67 1.17 3nn9A1 ARG 430 HG3 -0.42 0.11 -0.00 -0.04 1.67 1.31 3nn9A1 ARG 430 HD2 -0.28 -0.05 0.00 -0.04 3.22 2.85 3nn9A1 ARG 430 HD3 -0.28 -0.06 0.01 -0.04 3.22 2.85 3nn9A1 PRO 431 HA -0.23 0.03 0.31 -0.51 4.44 4.04 3nn9A1 PRO 431 HB2 -0.15 0.03 0.06 -0.04 2.28 2.18 3nn9A1 PRO 431 HB3 -0.15 0.04 0.06 -0.04 2.02 1.93 3nn9A1 PRO 431 HG2 -0.20 -0.00 0.09 -0.04 2.03 1.88 3nn9A1 PRO 431 HG3 -0.13 0.07 0.08 -0.04 2.03 2.01 3nn9A1 PRO 431 HD2 -0.21 0.09 0.36 -0.04 3.68 3.88 3nn9A1 PRO 431 HD3 -0.16 0.15 0.05 -0.04 3.65 3.65 3nn9A1 LYS 432 H -0.42 0.27 0.06 -0.55 8.42 7.78 3nn9A1 LYS 432 HA -0.22 0.10 0.31 -0.75 4.32 3.76 3nn9A1 LYS 432 HB2 -1.06 0.04 0.06 -0.04 1.87 0.87 3nn9A1 LYS 432 HB3 -0.57 -0.03 0.01 -0.04 1.79 1.15 3nn9A1 LYS 432 HG2 -0.50 0.01 0.04 -0.04 1.46 0.97 3nn9A1 LYS 432 HG3 -1.15 0.02 0.01 -0.04 1.46 0.29 3nn9A1 LYS 432 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 3nn9A1 LYS 432 HD3 -0.16 0.02 -0.08 -0.04 1.68 1.41 3nn9A1 LYS 432 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 3nn9A1 LYS 432 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3nn9A1 GLU 433 H -0.38 0.68 -0.13 -0.55 8.60 8.22 3nn9A1 GLU 433 HA -0.15 0.20 1.02 -0.75 4.29 4.61 3nn9A1 GLU 433 HB2 -0.34 -0.10 0.23 -0.04 2.09 1.84 3nn9A1 GLU 433 HB3 -0.19 -0.06 0.11 -0.04 1.99 1.81 3nn9A1 GLU 433 HG2 0.05 0.08 -0.02 -0.04 2.34 2.42 3nn9A1 GLU 433 HG3 -0.32 0.03 -0.11 -0.04 2.34 1.90 3nn9A1 ASP 434 H -0.20 0.31 -0.28 -0.55 8.40 7.68 3nn9A1 ASP 434 HA -0.37 0.14 0.37 -0.75 4.63 4.01 3nn9A1 ASP 434 HB2 -0.28 0.00 0.10 -0.04 2.71 2.49 3nn9A1 ASP 434 HB3 -0.22 0.14 0.05 -0.04 2.70 2.62 3nn9A1 LYS 435 H -0.25 0.00 -0.45 -0.55 8.42 7.17 3nn9A1 LYS 435 HA -0.25 0.21 0.56 -0.75 4.32 4.09 3nn9A1 LYS 435 HB2 -0.13 -0.06 -0.07 -0.04 1.87 1.58 3nn9A1 LYS 435 HB3 -0.09 0.03 0.11 -0.04 1.79 1.80 3nn9A1 LYS 435 HG2 -0.09 0.05 -0.05 -0.04 1.46 1.32 3nn9A1 LYS 435 HG3 -0.11 -0.06 -0.04 -0.04 1.46 1.22 3nn9A1 LYS 435 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.59 3nn9A1 LYS 435 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.51 3nn9A1 LYS 435 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 3nn9A1 LYS 435 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3nn9A1 VAL 436 H -0.47 0.21 -0.28 -0.55 8.24 7.15 3nn9A1 VAL 436 HA -0.19 0.21 0.71 -0.75 4.13 4.11 3nn9A1 VAL 436 HB -1.01 -0.09 0.08 -0.04 2.12 1.06 3nn9A1 VAL 436 HG13 -0.22 0.01 -0.12 -0.04 0.97 0.60 3nn9A1 VAL 436 HG23 -1.07 -0.01 -0.05 -0.04 0.95 -0.21 3nn9A1 TRP 437 H 0.07 0.16 0.11 -0.55 7.97 7.76 3nn9A1 TRP 437 HA -0.12 0.21 0.75 -0.75 4.62 4.70 3nn9A1 TRP 437 HB2 0.04 0.04 0.08 -0.04 3.23 3.35 3nn9A1 TRP 437 HB3 0.01 -0.09 0.18 -0.04 3.23 3.29 3nn9A1 TRP 437 HD1 -0.01 0.03 -0.04 -0.04 7.22 7.16 3nn9A1 TRP 437 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.09 3nn9A1 TRP 437 HE3 -0.01 -0.06 0.05 -0.04 7.59 7.52 3nn9A1 TRP 437 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.34 3nn9A1 TRP 437 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 3nn9A1 TRP 437 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 3nn9A1 TRP 438 H -0.60 0.02 -0.04 -0.55 7.97 6.81 3nn9A1 TRP 438 HA 0.02 0.18 0.92 -0.75 4.62 4.99 3nn9A1 TRP 438 HB2 -0.04 0.05 0.11 -0.04 3.23 3.31 3nn9A1 TRP 438 HB3 0.02 0.08 -0.08 -0.04 3.23 3.22 3nn9A1 TRP 438 HD1 0.04 0.01 -0.03 -0.04 7.22 7.20 3nn9A1 TRP 438 HE1 -0.07 0.07 -0.00 -0.04 10.20 10.16 3nn9A1 TRP 438 HE3 -0.14 0.03 -0.54 -0.04 7.59 6.90 3nn9A1 TRP 438 HZ2 -1.38 0.03 -0.08 -0.04 7.44 5.97 3nn9A1 TRP 438 HZ3 -0.20 -0.02 -0.29 -0.04 7.13 6.58 3nn9A1 TRP 438 HH2 -0.53 -0.09 -0.17 -0.04 7.19 6.36 3nn9A1 THR 439 H 0.25 0.27 0.15 -0.55 8.28 8.40 3nn9A1 THR 439 HA 0.12 0.14 0.71 -0.75 4.39 4.61 3nn9A1 THR 439 HB 0.03 0.17 -0.01 -0.04 4.32 4.47 3nn9A1 THR 439 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 3nn9A1 SER 440 H 0.29 0.65 0.38 -0.55 8.46 9.23 3nn9A1 SER 440 HA 0.02 0.36 0.55 -0.75 4.49 4.67 3nn9A1 SER 440 HB2 -0.13 0.06 -0.22 -0.04 3.95 3.62 3nn9A1 SER 440 HB3 -0.16 -0.07 0.04 -0.04 3.93 3.70 3nn9A1 ASN 441 H -0.04 0.15 0.18 -0.55 8.53 8.28 3nn9A1 ASN 441 HA 0.05 0.17 0.44 -0.75 4.76 4.67 3nn9A1 ASN 441 HB2 0.03 -0.00 0.01 -0.04 2.88 2.87 3nn9A1 ASN 441 HB3 0.01 0.06 -0.17 -0.04 2.79 2.64 3nn9A1 ASN 441 HD21 0.01 -0.05 -0.25 -0.04 7.03 6.70 3nn9A1 ASN 441 HD22 0.02 0.40 -0.11 -0.04 7.74 8.00 3nn9A1 SER 442 H 0.06 0.47 0.34 -0.55 8.46 8.78 3nn9A1 SER 442 HA 0.02 0.24 0.54 -0.75 4.49 4.53 3nn9A1 SER 442 HB2 0.06 -0.16 0.30 -0.04 3.95 4.11 3nn9A1 SER 442 HB3 0.05 -0.17 0.21 -0.04 3.93 3.98 3nn9A1 ILE 443 H 0.01 0.01 0.21 -0.55 8.25 7.93 3nn9A1 ILE 443 HA -0.04 0.38 1.09 -0.75 4.18 4.85 3nn9A1 ILE 443 HB -0.58 -0.13 -0.02 -0.04 1.89 1.12 3nn9A1 ILE 443 HG12 -0.20 0.11 -0.17 -0.04 1.49 1.19 3nn9A1 ILE 443 HG13 -0.11 -0.15 -0.25 -0.04 1.21 0.66 3nn9A1 ILE 443 HG23 -0.40 0.01 -0.22 -0.04 0.93 0.28 3nn9A1 ILE 443 HD13 -0.60 0.02 -0.09 -0.04 0.88 0.17 3nn9A1 VAL 444 H 0.01 0.67 0.33 -0.55 8.24 8.71 3nn9A1 VAL 444 HA -0.01 0.18 0.50 -0.75 4.13 4.04 3nn9A1 VAL 444 HB 0.08 0.02 0.09 -0.04 2.12 2.27 3nn9A1 VAL 444 HG13 0.04 0.02 -0.04 -0.04 0.97 0.96 3nn9A1 VAL 444 HG23 -0.14 0.01 0.06 -0.04 0.95 0.83 3nn9A1 SER 445 H -0.04 0.76 0.39 -0.55 8.46 9.02 3nn9A1 SER 445 HA -0.20 0.21 0.82 -0.75 4.49 4.58 3nn9A1 SER 445 HB2 0.29 0.07 0.11 -0.04 3.95 4.38 3nn9A1 SER 445 HB3 0.17 -0.00 0.07 -0.04 3.93 4.13 3nn9A1 MET 446 H -0.45 0.68 0.41 -0.55 8.47 8.57 3nn9A1 MET 446 HA -0.22 0.14 0.93 -0.75 4.52 4.62 3nn9A1 MET 446 HB2 -1.01 -0.05 -0.15 -0.04 2.15 0.90 3nn9A1 MET 446 HB3 -0.52 0.02 -0.24 -0.04 2.03 1.25 3nn9A1 MET 446 HG2 0.07 -0.02 -0.27 -0.04 2.63 2.37 3nn9A1 MET 446 HG3 -0.11 0.19 -0.42 -0.04 2.56 2.18 3nn9A1 MET 446 HE3 0.03 0.01 -0.27 -0.04 2.10 1.82 3nn9A1 CYS 447 H -0.44 0.48 0.26 -0.55 8.50 8.25 3nn9A1 CYS 447 HA -0.13 0.25 1.12 -0.75 4.58 5.07 3nn9A1 CYS 447 HB2 -0.50 0.01 0.03 -0.04 2.97 2.47 3nn9A1 CYS 447 HB3 -0.28 0.00 0.09 -0.04 2.97 2.74 3nn9A1 SER 448 H -0.33 0.26 0.24 -0.55 8.46 8.08 3nn9A1 SER 448 HA -1.01 0.25 0.86 -0.75 4.49 3.84 3nn9A1 SER 448 HB2 -0.92 0.01 0.13 -0.04 3.95 3.13 3nn9A1 SER 448 HB3 -1.29 0.03 0.08 -0.04 3.93 2.71 3nn9A1 SER 449 H -0.57 0.56 0.36 -0.55 8.46 8.26 3nn9A1 SER 449 HA -0.13 0.12 0.75 -0.75 4.49 4.48 3nn9A1 SER 449 HB2 0.06 0.09 -0.16 -0.04 3.95 3.90 3nn9A1 SER 449 HB3 -0.12 0.02 -0.15 -0.04 3.93 3.64 3nn9A1 THR 450 H -0.13 0.14 0.15 -0.55 8.28 7.90 3nn9A1 THR 450 HA -0.21 0.17 0.86 -0.75 4.39 4.46 3nn9A1 THR 450 HB -0.06 0.01 0.13 -0.04 4.32 4.35 3nn9A1 THR 450 HG23 -0.10 0.04 0.07 -0.04 1.22 1.19 3nn9A1 GLU 451 H -0.10 -0.07 -0.11 -0.55 8.60 7.78 3nn9A1 GLU 451 HA 0.05 0.18 0.70 -0.75 4.29 4.46 3nn9A1 GLU 451 HB2 -0.02 -0.03 -0.09 -0.04 2.09 1.91 3nn9A1 GLU 451 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 3nn9A1 GLU 451 HG2 -0.03 -0.11 -0.01 -0.04 2.34 2.14 3nn9A1 GLU 451 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.30 3nn9A1 PHE 452 H 0.30 0.16 -0.04 -0.55 8.34 8.21 3nn9A1 PHE 452 HA 0.04 0.29 0.63 -0.75 4.62 4.82 3nn9A1 PHE 452 HB2 0.03 -0.08 0.18 -0.04 3.15 3.23 3nn9A1 PHE 452 HB3 0.06 0.04 0.07 -0.04 3.06 3.19 3nn9A1 PHE 452 HD2 0.06 -0.05 -0.01 -0.04 7.28 7.24 3nn9A1 PHE 452 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.37 3nn9A1 PHE 452 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.28 3nn9A1 LEU 453 H 0.04 0.16 -0.15 -0.55 8.37 7.88 3nn9A1 LEU 453 HA 0.09 0.10 0.56 -0.75 4.35 4.35 3nn9A1 LEU 453 HB2 0.09 0.08 -0.06 -0.04 1.64 1.71 3nn9A1 LEU 453 HB3 0.09 0.02 0.06 -0.04 1.64 1.78 3nn9A1 LEU 453 HG 0.01 -0.08 -0.25 -0.04 1.64 1.29 3nn9A1 LEU 453 HD13 0.07 0.02 -0.13 -0.04 0.93 0.85 3nn9A1 LEU 453 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 3nn9A1 GLY 454 H 0.09 0.05 0.15 -0.55 8.43 8.17 3nn9A1 GLY 454 HA2 0.11 0.08 0.51 -0.51 4.01 4.20 3nn9A1 GLY 454 HA3 0.07 0.01 0.32 -0.51 4.01 3.90 3nn9A1 GLN 455 H 0.13 0.11 0.19 -0.55 8.47 8.35 3nn9A1 GLN 455 HA 0.28 0.24 0.96 -0.75 4.36 5.08 3nn9A1 GLN 455 HB2 0.26 0.17 0.08 -0.04 2.15 2.62 3nn9A1 GLN 455 HB3 0.23 0.03 0.03 -0.04 2.02 2.26 3nn9A1 GLN 455 HG2 0.14 -0.06 0.12 -0.04 2.40 2.56 3nn9A1 GLN 455 HG3 0.16 -0.00 -0.13 -0.04 2.39 2.38 3nn9A1 GLN 455 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.03 3nn9A1 GLN 455 HE22 0.11 -0.01 0.01 -0.04 7.69 7.77 3nn9A1 TRP 456 H 0.47 0.37 0.26 -0.55 7.97 8.53 3nn9A1 TRP 456 HA -0.07 0.12 0.83 -0.75 4.62 4.75 3nn9A1 TRP 456 HB2 -0.02 -0.04 -0.12 -0.04 3.23 3.01 3nn9A1 TRP 456 HB3 -0.59 0.05 -0.10 -0.04 3.23 2.55 3nn9A1 TRP 456 HD1 -0.15 -0.03 0.17 -0.04 7.22 7.18 3nn9A1 TRP 456 HE1 -0.13 -0.03 0.05 -0.04 10.20 10.04 3nn9A1 TRP 456 HE3 -0.31 -0.01 -0.04 -0.04 7.59 7.18 3nn9A1 TRP 456 HZ2 -0.10 -0.03 0.01 -0.04 7.44 7.29 3nn9A1 TRP 456 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 3nn9A1 TRP 456 HH2 -0.05 -0.02 -0.00 -0.04 7.19 7.08 3nn9A1 ASP 457 H -0.29 0.10 0.15 -0.55 8.40 7.81 3nn9A1 ASP 457 HA 0.01 0.44 0.90 -0.75 4.63 5.22 3nn9A1 ASP 457 HB2 -0.05 -0.13 -0.06 -0.04 2.71 2.43 3nn9A1 ASP 457 HB3 0.00 -0.00 -0.18 -0.04 2.70 2.48 3nn9A1 TRP 458 H 0.12 0.43 0.21 -0.55 7.97 8.19 3nn9A1 TRP 458 HA -0.19 0.21 0.91 -0.75 4.62 4.80 3nn9A1 TRP 458 HB2 0.02 0.03 0.12 -0.04 3.23 3.35 3nn9A1 TRP 458 HB3 -0.02 -0.02 0.05 -0.04 3.23 3.20 3nn9A1 TRP 458 HD1 0.09 0.19 0.01 -0.04 7.22 7.47 3nn9A1 TRP 458 HE1 0.21 -0.00 -0.09 -0.04 10.20 10.28 3nn9A1 TRP 458 HE3 -0.07 0.01 -0.04 -0.04 7.59 7.45 3nn9A1 TRP 458 HZ2 0.38 -0.03 -0.05 -0.04 7.44 7.69 3nn9A1 TRP 458 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.07 3nn9A1 TRP 458 HH2 0.36 -0.01 -0.04 -0.04 7.19 7.45 3nn9A1 PRO 459 HA 0.06 0.14 0.55 -0.51 4.44 4.67 3nn9A1 PRO 459 HB2 -0.02 -0.05 0.09 -0.04 2.28 2.26 3nn9A1 PRO 459 HB3 -0.05 -0.04 0.05 -0.04 2.02 1.95 3nn9A1 PRO 459 HG2 -0.09 0.02 -0.05 -0.04 2.03 1.88 3nn9A1 PRO 459 HG3 -0.15 0.04 0.00 -0.04 2.03 1.89 3nn9A1 PRO 459 HD2 -0.27 0.16 0.17 -0.04 3.68 3.71 3nn9A1 PRO 459 HD3 -0.30 0.14 -0.19 -0.04 3.65 3.26 3nn9A1 ASP 460 H 0.09 0.15 0.13 -0.55 8.40 8.22 3nn9A1 ASP 460 HA 0.09 0.08 0.46 -0.75 4.63 4.51 3nn9A1 ASP 460 HB2 0.12 0.12 0.04 -0.04 2.71 2.94 3nn9A1 ASP 460 HB3 0.12 -0.05 0.05 -0.04 2.70 2.79 3nn9A1 GLY 461 H 0.06 0.05 -0.11 -0.55 8.43 7.89 3nn9A1 GLY 461 HA2 0.02 0.03 0.17 -0.51 4.01 3.72 3nn9A1 GLY 461 HA3 0.04 0.16 0.08 -0.51 4.01 3.79 3nn9A1 ALA 462 H 0.13 0.00 -0.21 -0.55 8.40 7.77 3nn9A1 ALA 462 HA 0.16 0.15 0.55 -0.75 4.34 4.45 3nn9A1 ALA 462 HB3 0.32 -0.02 -0.24 -0.04 1.41 1.43 3nn9A1 LYS 463 H 0.13 0.25 0.07 -0.55 8.42 8.32 3nn9A1 LYS 463 HA -0.02 0.17 0.69 -0.75 4.32 4.40 3nn9A1 LYS 463 HB2 -0.86 -0.02 0.13 -0.04 1.87 1.08 3nn9A1 LYS 463 HB3 -0.36 -0.01 0.02 -0.04 1.79 1.39 3nn9A1 LYS 463 HG2 -0.10 0.08 -0.20 -0.04 1.46 1.20 3nn9A1 LYS 463 HG3 -0.13 0.04 0.00 -0.04 1.46 1.33 3nn9A1 LYS 463 HD2 -0.54 0.01 -0.01 -0.04 1.69 1.11 3nn9A1 LYS 463 HD3 -0.21 -0.00 -0.02 -0.04 1.68 1.41 3nn9A1 LYS 463 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.89 3nn9A1 LYS 463 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 3nn9A1 ILE 464 H 0.07 0.22 0.06 -0.55 8.25 8.06 3nn9A1 ILE 464 HA 0.36 0.09 0.22 -0.75 4.18 4.10 3nn9A1 ILE 464 HB 0.03 0.00 0.14 -0.04 1.89 2.02 3nn9A1 ILE 464 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 3nn9A1 ILE 464 HG13 -0.11 0.01 0.04 -0.04 1.21 1.12 3nn9A1 ILE 464 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.71 3nn9A1 ILE 464 HD13 -0.34 0.01 -0.04 -0.04 0.88 0.46 3nn9A1 GLU 465 H -0.01 0.05 -0.37 -0.55 8.60 7.73 3nn9A1 GLU 465 HA 0.08 0.08 0.09 -0.75 4.29 3.79 3nn9A1 GLU 465 HB2 -0.09 -0.02 0.02 -0.04 2.09 1.97 3nn9A1 GLU 465 HB3 0.03 0.06 0.03 -0.04 1.99 2.07 3nn9A1 GLU 465 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 3nn9A1 GLU 465 HG3 -0.00 -0.08 0.01 -0.04 2.34 2.23 3nn9A1 TYR 466 H 0.12 0.47 -0.32 -0.55 8.29 8.00 3nn9A1 TYR 466 HA -0.02 0.08 0.52 -0.75 4.56 4.38 3nn9A1 TYR 466 HB2 -0.19 0.10 0.07 -0.04 3.06 3.00 3nn9A1 TYR 466 HB3 -0.22 0.04 0.10 -0.04 2.98 2.85 3nn9A1 TYR 466 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 3nn9A1 TYR 466 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 3nn9A1 PHE 467 H 0.40 0.59 -0.16 -0.55 8.34 8.63 3nn9A1 PHE 467 HA 0.17 0.19 0.73 -0.75 4.62 4.96 3nn9A1 PHE 467 HB2 0.24 0.14 0.08 -0.04 3.15 3.56 3nn9A1 PHE 467 HB3 0.39 -0.02 0.12 -0.04 3.06 3.50 3nn9A1 PHE 467 HD2 0.22 0.07 -0.04 -0.04 7.28 7.49 3nn9A1 PHE 467 HE2 0.07 -0.07 -0.22 -0.04 7.38 7.13 3nn9A1 PHE 467 HZ 0.07 0.21 -0.09 -0.04 7.32 7.48 3nn9A1 LEU 468 H 0.19 0.23 -0.48 -0.55 8.37 7.77 3nn9A1 LEU 468 HA 0.15 0.16 0.44 -0.75 4.35 4.35 3nn9A1 LEU 468 HB2 0.10 0.14 0.08 -0.04 1.64 1.92 3nn9A1 LEU 468 HB3 0.08 -0.01 0.05 -0.04 1.64 1.73 3nn9A1 LEU 468 HG 0.13 -0.04 -0.20 -0.04 1.64 1.49 3nn9A1 LEU 468 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3nn9A1 LEU 468 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.77