============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 24.807 1.169 31.299 -99.200 -91.000 TYR 7 0.840 14.827 7.090 42.088 -99.200 -91.000 PHE 8 1.000 19.145 1.003 46.269 -99.200 -91.000 PHE 9 1.000 12.297 5.533 47.556 -99.200 -91.000 PHE 22 1.000 11.674 8.951 52.745 -99.200 -91.000 TYR 27 0.840 23.510 4.468 44.864 -99.200 -91.000 PHE 33 1.000 19.733 9.621 39.806 -99.200 -91.000 PHE 36 1.000 13.497 14.705 51.654 -99.200 -91.000 TRP 51 1.040 25.735 12.039 35.863 -99.200 -91.000 TRP6 51 1.020 23.673 11.019 36.384 -99.200 -91.000 TYR 59 0.840 15.065 15.731 37.823 -99.200 -91.000 TRP 60 1.040 16.923 19.934 40.284 -99.200 -91.000 TRP6 60 1.020 17.967 17.999 41.134 -99.200 -91.000 HIS 70 0.900 8.153 8.003 46.319 -99.200 -91.000 HIS 74 0.900 7.899 4.509 51.926 -99.200 -91.000 TYR 84 0.840 -1.106 -4.534 58.066 -99.200 -91.000 TYR 85 0.840 4.362 -8.029 61.090 -99.200 -91.000 HIS 93 0.900 9.224 -2.272 65.330 -99.200 -91.000 TYR 99 0.840 10.514 3.143 43.002 -99.200 -91.000 TRP 107 1.040 21.990 2.174 26.546 -99.200 -91.000 TRP6 107 1.020 22.395 4.499 26.563 -99.200 -91.000 PHE 109 1.000 11.337 -4.126 31.584 -99.200 -91.000 TYR 113 0.840 15.324 -5.723 39.747 -99.200 -91.000 HIS 114 0.900 6.951 -1.292 44.430 -99.200 -91.000 TYR 116 0.840 6.791 -1.211 49.968 -99.200 -91.000 TYR 118 0.840 7.803 -3.704 60.217 -99.200 -91.000 TYR 123 0.840 4.741 -6.299 54.737 -99.200 -91.000 TRP 133 1.040 1.412 -7.306 44.261 -99.200 -91.000 TRP6 133 1.020 3.065 -5.628 44.387 -99.200 -91.000 HIS 145 0.900 -5.145 -11.359 50.052 -99.200 -91.000 TRP 147 1.040 -0.291 -2.560 47.993 -99.200 -91.000 TRP6 147 1.020 2.055 -2.732 48.128 -99.200 -91.000 HIS 151 0.900 -7.568 -3.897 39.478 -99.200 -91.000 TYR 159 0.840 8.577 4.524 37.663 -99.200 -91.000 TRP 167 1.040 12.374 9.597 34.728 -99.200 -91.000 TRP6 167 1.020 12.803 11.893 34.399 -99.200 -91.000 TYR 171 0.840 18.003 10.276 35.374 -99.200 -91.000 HIS 188 0.900 48.279 -4.597 45.551 -99.200 -91.000 HIS 191 0.900 54.501 -14.637 51.466 -99.200 -91.000 HIS 192 0.900 51.331 -8.903 55.068 -99.200 -91.000 HIS 197 0.900 55.576 -25.513 60.864 -99.200 -91.000 TRP 204 1.040 45.475 -6.058 48.535 -99.200 -91.000 TRP6 204 1.020 44.065 -4.517 49.634 -99.200 -91.000 PHE 208 1.000 36.728 -3.419 41.904 -99.200 -91.000 TYR 209 0.840 31.157 2.665 37.836 -99.200 -91.000 TRP 217 1.040 43.026 -16.422 46.981 -99.200 -91.000 TRP6 217 1.020 45.199 -16.305 46.071 -99.200 -91.000 PHE 241 1.000 32.090 0.991 43.868 -99.200 -91.000 TRP 244 1.040 41.261 -7.207 51.435 -99.200 -91.000 TRP6 244 1.020 41.031 -9.112 52.811 -99.200 -91.000 TYR 257 0.840 47.465 -22.431 47.887 -99.200 -91.000 HIS 260 0.900 41.729 -18.494 38.223 -99.200 -91.000 HIS 263 0.900 35.369 -4.652 36.565 -99.200 -91.000 TRP 274 1.040 54.655 -14.731 46.955 -99.200 -91.000 TRP6 274 1.020 54.610 -12.406 47.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6gA1 GLY 1 HA2 0.00 -0.14 0.17 -0.51 4.01 3.53 3i6gA1 GLY 1 HA3 -0.06 -0.03 0.20 -0.51 4.01 3.61 3i6gA1 SER 2 H -0.12 0.01 0.09 -0.55 8.46 7.89 3i6gA1 SER 2 HA -0.06 0.13 0.40 -0.75 4.49 4.20 3i6gA1 SER 2 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.84 3i6gA1 SER 2 HB3 -0.07 0.05 0.08 -0.04 3.93 3.96 3i6gA1 HIS 3 H -0.03 0.48 0.34 -0.55 8.41 8.66 3i6gA1 HIS 3 HA -0.05 0.13 0.77 -0.75 4.63 4.73 3i6gA1 HIS 3 HB2 -0.28 -0.04 -0.02 -0.04 3.26 2.88 3i6gA1 HIS 3 HB3 -0.18 -0.07 0.08 -0.04 3.20 2.99 3i6gA1 HIS 3 HD2 -0.16 -0.00 -0.13 -0.04 6.97 6.63 3i6gA1 HIS 3 HE1 0.06 0.10 -0.04 -0.04 7.75 7.82 3i6gA1 SER 4 H 0.08 0.20 0.27 -0.55 8.46 8.47 3i6gA1 SER 4 HA 0.06 0.30 1.04 -0.75 4.49 5.13 3i6gA1 SER 4 HB2 0.05 0.08 -0.03 -0.04 3.95 4.01 3i6gA1 SER 4 HB3 0.03 0.01 -0.15 -0.04 3.93 3.78 3i6gA1 MET 5 H 0.10 0.55 0.39 -0.55 8.47 8.96 3i6gA1 MET 5 HA 0.12 0.32 0.99 -0.75 4.52 5.20 3i6gA1 MET 5 HB2 0.14 -0.00 0.13 -0.04 2.15 2.38 3i6gA1 MET 5 HB3 0.17 -0.08 0.22 -0.04 2.03 2.30 3i6gA1 MET 5 HG2 0.04 -0.03 -0.14 -0.04 2.63 2.46 3i6gA1 MET 5 HG3 0.18 0.13 0.10 -0.04 2.56 2.93 3i6gA1 MET 5 HE3 0.43 0.02 0.02 -0.04 2.10 2.53 3i6gA1 ARG 6 H 0.07 0.72 0.34 -0.55 8.46 9.03 3i6gA1 ARG 6 HA -0.09 0.25 1.06 -0.75 4.34 4.81 3i6gA1 ARG 6 HB2 0.12 -0.02 0.00 -0.04 1.90 1.97 3i6gA1 ARG 6 HB3 -0.66 0.02 -0.08 -0.04 1.80 1.04 3i6gA1 ARG 6 HG2 0.01 -0.07 -0.68 -0.04 1.67 0.89 3i6gA1 ARG 6 HG3 0.02 0.01 -0.21 -0.04 1.67 1.46 3i6gA1 ARG 6 HD2 -0.30 -0.02 -0.16 -0.04 3.22 2.70 3i6gA1 ARG 6 HD3 -0.10 0.04 -0.21 -0.04 3.22 2.91 3i6gA1 TYR 7 H -0.27 0.69 0.43 -0.55 8.29 8.59 3i6gA1 TYR 7 HA -0.29 0.29 1.18 -0.75 4.56 4.98 3i6gA1 TYR 7 HB2 -0.66 -0.01 0.15 -0.04 3.06 2.51 3i6gA1 TYR 7 HB3 -0.81 0.01 -0.02 -0.04 2.98 2.12 3i6gA1 TYR 7 HD2 -0.12 0.06 -0.13 -0.04 7.15 6.92 3i6gA1 TYR 7 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.70 3i6gA1 PHE 8 H -0.16 0.66 0.39 -0.55 8.34 8.68 3i6gA1 PHE 8 HA -0.13 0.27 1.17 -0.75 4.62 5.18 3i6gA1 PHE 8 HB2 -0.10 -0.05 0.13 -0.04 3.15 3.09 3i6gA1 PHE 8 HB3 -0.08 0.02 0.03 -0.04 3.06 2.99 3i6gA1 PHE 8 HD2 0.02 0.04 -0.11 -0.04 7.28 7.20 3i6gA1 PHE 8 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.16 3i6gA1 PHE 8 HZ -0.15 0.01 -0.14 -0.04 7.32 7.00 3i6gA1 PHE 9 H 0.16 0.71 0.44 -0.55 8.34 9.10 3i6gA1 PHE 9 HA -0.14 0.29 1.21 -0.75 4.62 5.23 3i6gA1 PHE 9 HB2 -0.03 -0.10 0.12 -0.04 3.15 3.10 3i6gA1 PHE 9 HB3 0.15 0.03 -0.02 -0.04 3.06 3.18 3i6gA1 PHE 9 HD2 0.14 0.09 -0.14 -0.04 7.28 7.33 3i6gA1 PHE 9 HE2 -0.40 -0.01 -0.15 -0.04 7.38 6.78 3i6gA1 PHE 9 HZ -0.43 -0.01 -0.13 -0.04 7.32 6.71 3i6gA1 THR 10 H -0.19 0.70 0.39 -0.55 8.28 8.64 3i6gA1 THR 10 HA 0.03 0.28 1.21 -0.75 4.39 5.16 3i6gA1 THR 10 HB -0.05 -0.06 0.16 -0.04 4.32 4.33 3i6gA1 THR 10 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 3i6gA1 SER 11 H 0.08 0.72 0.39 -0.55 8.46 9.11 3i6gA1 SER 11 HA 0.23 0.44 1.14 -0.75 4.49 5.55 3i6gA1 SER 11 HB2 0.37 -0.05 -0.06 -0.04 3.95 4.18 3i6gA1 SER 11 HB3 0.19 -0.10 0.13 -0.04 3.93 4.11 3i6gA1 VAL 12 H 0.13 0.59 0.28 -0.55 8.24 8.68 3i6gA1 VAL 12 HA 0.08 0.28 1.22 -0.75 4.13 4.95 3i6gA1 VAL 12 HB 0.05 -0.07 0.17 -0.04 2.12 2.22 3i6gA1 VAL 12 HG13 0.02 0.06 -0.12 -0.04 0.97 0.89 3i6gA1 VAL 12 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 3i6gA1 SER 13 H 0.10 0.48 0.34 -0.55 8.46 8.84 3i6gA1 SER 13 HA 0.08 0.03 0.52 -0.75 4.49 4.37 3i6gA1 SER 13 HB2 0.09 0.06 0.05 -0.04 3.95 4.11 3i6gA1 SER 13 HB3 0.12 -0.01 0.14 -0.04 3.93 4.14 3i6gA1 ARG 14 H 0.05 0.20 -0.03 -0.55 8.46 8.13 3i6gA1 ARG 14 HA 0.02 0.19 0.81 -0.75 4.34 4.60 3i6gA1 ARG 14 HB2 0.03 0.13 -0.15 -0.04 1.90 1.88 3i6gA1 ARG 14 HB3 0.02 0.00 -0.04 -0.04 1.80 1.74 3i6gA1 ARG 14 HG2 0.02 0.04 -0.15 -0.04 1.67 1.54 3i6gA1 ARG 14 HG3 0.04 0.01 -0.29 -0.04 1.67 1.40 3i6gA1 ARG 14 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 3i6gA1 ARG 14 HD3 0.03 -0.09 -0.04 -0.04 3.22 3.08 3i6gA1 PRO 15 HA 0.03 -0.05 0.37 -0.51 4.44 4.29 3i6gA1 PRO 15 HB2 0.02 -0.02 0.04 -0.04 2.28 2.27 3i6gA1 PRO 15 HB3 0.03 0.34 0.05 -0.04 2.02 2.40 3i6gA1 PRO 15 HG2 0.01 -0.02 -0.46 -0.04 2.03 1.51 3i6gA1 PRO 15 HG3 0.05 0.21 -0.40 -0.04 2.03 1.85 3i6gA1 PRO 15 HD2 0.01 0.09 0.04 -0.04 3.68 3.78 3i6gA1 PRO 15 HD3 0.03 0.10 -0.46 -0.04 3.65 3.28 3i6gA1 GLY 16 H 0.02 0.10 0.21 -0.55 8.43 8.22 3i6gA1 GLY 16 HA2 0.02 -0.04 0.38 -0.51 4.01 3.85 3i6gA1 GLY 16 HA3 0.01 0.07 0.41 -0.51 4.01 3.99 3i6gA1 ARG 17 H 0.02 0.54 -0.33 -0.55 8.46 8.13 3i6gA1 ARG 17 HA 0.01 0.13 0.84 -0.75 4.34 4.57 3i6gA1 ARG 17 HB2 0.02 0.03 -0.18 -0.04 1.90 1.72 3i6gA1 ARG 17 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 3i6gA1 ARG 17 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 3i6gA1 ARG 17 HG3 0.01 0.09 -0.46 -0.04 1.67 1.27 3i6gA1 ARG 17 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 3i6gA1 ARG 17 HD3 0.01 0.04 -0.11 -0.04 3.22 3.12 3i6gA1 GLY 18 H 0.02 -0.02 -0.00 -0.55 8.43 7.88 3i6gA1 GLY 18 HA2 0.02 -0.04 0.28 -0.51 4.01 3.76 3i6gA1 GLY 18 HA3 0.02 0.09 0.45 -0.51 4.01 4.06 3i6gA1 GLU 19 H 0.03 0.09 0.17 -0.55 8.60 8.34 3i6gA1 GLU 19 HA 0.04 0.04 0.35 -0.75 4.29 3.96 3i6gA1 GLU 19 HB2 0.05 0.02 0.08 -0.04 2.09 2.20 3i6gA1 GLU 19 HB3 0.05 0.06 0.08 -0.04 1.99 2.13 3i6gA1 GLU 19 HG2 0.03 -0.09 0.09 -0.04 2.34 2.33 3i6gA1 GLU 19 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 3i6gA1 PRO 20 HA 0.08 0.18 0.45 -0.51 4.44 4.63 3i6gA1 PRO 20 HB2 0.14 -0.01 -0.16 -0.04 2.28 2.21 3i6gA1 PRO 20 HB3 0.11 -0.03 -0.23 -0.04 2.02 1.84 3i6gA1 PRO 20 HG2 0.07 -0.01 0.05 -0.04 2.03 2.10 3i6gA1 PRO 20 HG3 0.07 0.01 0.06 -0.04 2.03 2.14 3i6gA1 PRO 20 HD2 0.06 0.07 0.15 -0.04 3.68 3.92 3i6gA1 PRO 20 HD3 0.05 0.11 0.22 -0.04 3.65 3.98 3i6gA1 ARG 21 H 0.09 0.44 0.29 -0.55 8.46 8.73 3i6gA1 ARG 21 HA 0.11 0.07 0.72 -0.75 4.34 4.49 3i6gA1 ARG 21 HB2 0.05 0.09 0.13 -0.04 1.90 2.13 3i6gA1 ARG 21 HB3 0.06 -0.04 0.19 -0.04 1.80 1.97 3i6gA1 ARG 21 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 3i6gA1 ARG 21 HG3 0.05 -0.03 -0.25 -0.04 1.67 1.40 3i6gA1 ARG 21 HD2 0.06 -0.06 0.06 -0.04 3.22 3.24 3i6gA1 ARG 21 HD3 0.03 0.09 0.01 -0.04 3.22 3.31 3i6gA1 PHE 22 H 0.25 0.12 0.19 -0.55 8.34 8.35 3i6gA1 PHE 22 HA 0.13 0.43 1.09 -0.75 4.62 5.52 3i6gA1 PHE 22 HB2 0.15 0.05 -0.09 -0.04 3.15 3.22 3i6gA1 PHE 22 HB3 0.23 -0.05 0.13 -0.04 3.06 3.32 3i6gA1 PHE 22 HD2 0.25 -0.02 -0.14 -0.04 7.28 7.33 3i6gA1 PHE 22 HE2 0.21 -0.02 -0.17 -0.04 7.38 7.35 3i6gA1 PHE 22 HZ 0.44 -0.04 -0.17 -0.04 7.32 7.50 3i6gA1 ILE 23 H -0.29 0.65 0.34 -0.55 8.25 8.39 3i6gA1 ILE 23 HA -0.09 0.30 1.21 -0.75 4.18 4.84 3i6gA1 ILE 23 HB -0.11 -0.01 0.15 -0.04 1.89 1.88 3i6gA1 ILE 23 HG12 -0.04 -0.03 0.06 -0.04 1.49 1.43 3i6gA1 ILE 23 HG13 -0.02 -0.12 -0.37 -0.04 1.21 0.66 3i6gA1 ILE 23 HG23 -0.09 0.01 -0.08 -0.04 0.93 0.73 3i6gA1 ILE 23 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.77 3i6gA1 ALA 24 H -0.07 0.75 0.44 -0.55 8.40 8.97 3i6gA1 ALA 24 HA -0.32 0.38 1.16 -0.75 4.34 4.81 3i6gA1 ALA 24 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.30 3i6gA1 VAL 25 H -0.22 0.60 0.40 -0.55 8.24 8.47 3i6gA1 VAL 25 HA -0.16 0.24 0.99 -0.75 4.13 4.45 3i6gA1 VAL 25 HB -0.23 0.07 0.13 -0.04 2.12 2.05 3i6gA1 VAL 25 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 3i6gA1 VAL 25 HG23 0.13 0.00 -0.02 -0.04 0.95 1.02 3i6gA1 GLY 26 H -0.40 0.43 0.32 -0.55 8.43 8.24 3i6gA1 GLY 26 HA2 -0.36 0.31 1.18 -0.51 4.01 4.64 3i6gA1 GLY 26 HA3 -0.78 -0.04 0.37 -0.51 4.01 3.06 3i6gA1 TYR 27 H 0.09 0.85 0.42 -0.55 8.29 9.10 3i6gA1 TYR 27 HA 0.27 0.23 0.97 -0.75 4.56 5.28 3i6gA1 TYR 27 HB2 0.25 -0.05 0.03 -0.04 3.06 3.25 3i6gA1 TYR 27 HB3 0.18 0.23 -0.25 -0.04 2.98 3.11 3i6gA1 TYR 27 HD2 0.22 -0.02 -0.49 -0.04 7.15 6.82 3i6gA1 TYR 27 HE2 -0.05 0.01 -0.16 -0.04 6.85 6.60 3i6gA1 VAL 28 H 0.46 0.68 0.22 -0.55 8.24 9.04 3i6gA1 VAL 28 HA 0.16 0.25 0.92 -0.75 4.13 4.71 3i6gA1 VAL 28 HB 0.17 0.01 0.16 -0.04 2.12 2.42 3i6gA1 VAL 28 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.75 3i6gA1 VAL 28 HG23 -0.17 -0.03 -0.02 -0.04 0.95 0.69 3i6gA1 ASP 29 H 0.13 0.56 0.22 -0.55 8.40 8.76 3i6gA1 ASP 29 HA 0.08 -0.01 0.34 -0.75 4.63 4.28 3i6gA1 ASP 29 HB2 0.27 0.18 0.21 -0.04 2.71 3.33 3i6gA1 ASP 29 HB3 0.09 -0.04 0.25 -0.04 2.70 2.96 3i6gA1 ASP 30 H 0.21 0.20 0.20 -0.55 8.40 8.46 3i6gA1 ASP 30 HA 0.12 0.18 0.79 -0.75 4.63 4.96 3i6gA1 ASP 30 HB2 0.08 0.04 0.16 -0.04 2.71 2.95 3i6gA1 ASP 30 HB3 0.22 0.02 0.18 -0.04 2.70 3.09 3i6gA1 THR 31 H 0.44 0.62 -0.29 -0.55 8.28 8.50 3i6gA1 THR 31 HA 0.36 0.13 0.98 -0.75 4.39 5.12 3i6gA1 THR 31 HB 0.41 0.05 0.18 -0.04 4.32 4.92 3i6gA1 THR 31 HG23 0.34 0.01 -0.07 -0.04 1.22 1.47 3i6gA1 GLN 32 H 0.10 0.14 0.11 -0.55 8.47 8.28 3i6gA1 GLN 32 HA -0.63 0.20 0.75 -0.75 4.36 3.93 3i6gA1 GLN 32 HB2 -0.82 -0.03 0.07 -0.04 2.15 1.33 3i6gA1 GLN 32 HB3 -0.22 0.02 0.10 -0.04 2.02 1.88 3i6gA1 GLN 32 HG2 -0.35 -0.08 -0.12 -0.04 2.40 1.80 3i6gA1 GLN 32 HG3 -0.63 0.02 0.15 -0.04 2.39 1.88 3i6gA1 GLN 32 HE21 -0.15 -0.06 -0.05 -0.04 6.97 6.68 3i6gA1 GLN 32 HE22 -0.23 0.31 0.04 -0.04 7.69 7.78 3i6gA1 PHE 33 H -0.39 0.45 0.39 -0.55 8.34 8.24 3i6gA1 PHE 33 HA -0.38 0.17 0.74 -0.75 4.62 4.40 3i6gA1 PHE 33 HB2 -0.98 -0.11 0.07 -0.04 3.15 2.09 3i6gA1 PHE 33 HB3 -0.39 0.10 -0.20 -0.04 3.06 2.53 3i6gA1 PHE 33 HD2 -0.20 0.01 -0.20 -0.04 7.28 6.85 3i6gA1 PHE 33 HE2 -0.19 0.04 -0.28 -0.04 7.38 6.91 3i6gA1 PHE 33 HZ -0.10 -0.01 -0.12 -0.04 7.32 7.05 3i6gA1 VAL 34 H -0.70 0.17 0.35 -0.55 8.24 7.50 3i6gA1 VAL 34 HA -0.11 0.38 0.79 -0.75 4.13 4.43 3i6gA1 VAL 34 HB -0.02 0.01 0.03 -0.04 2.12 2.09 3i6gA1 VAL 34 HG13 0.10 -0.00 -0.24 -0.04 0.97 0.79 3i6gA1 VAL 34 HG23 -0.64 -0.04 -0.09 -0.04 0.95 0.14 3i6gA1 ARG 35 H -0.03 0.50 0.35 -0.55 8.46 8.72 3i6gA1 ARG 35 HA -0.08 0.29 0.83 -0.75 4.34 4.63 3i6gA1 ARG 35 HB2 -0.08 -0.01 0.07 -0.04 1.90 1.83 3i6gA1 ARG 35 HB3 -0.13 0.05 -0.03 -0.04 1.80 1.65 3i6gA1 ARG 35 HG2 -0.10 0.03 -0.13 -0.04 1.67 1.43 3i6gA1 ARG 35 HG3 -0.08 0.07 -0.01 -0.04 1.67 1.61 3i6gA1 ARG 35 HD2 -0.10 0.01 -0.06 -0.04 3.22 3.02 3i6gA1 ARG 35 HD3 -0.09 -0.05 -0.35 -0.04 3.22 2.70 3i6gA1 PHE 36 H 0.08 0.76 0.39 -0.55 8.34 9.02 3i6gA1 PHE 36 HA 0.00 0.19 0.53 -0.75 4.62 4.59 3i6gA1 PHE 36 HB2 0.06 0.00 -0.02 -0.04 3.15 3.15 3i6gA1 PHE 36 HB3 0.09 -0.06 0.09 -0.04 3.06 3.14 3i6gA1 PHE 36 HD2 0.17 -0.03 -0.52 -0.04 7.28 6.86 3i6gA1 PHE 36 HE2 0.16 0.07 -0.36 -0.04 7.38 7.21 3i6gA1 PHE 36 HZ 0.08 0.06 -0.11 -0.04 7.32 7.30 3i6gA1 ASP 37 H -0.52 0.25 0.10 -0.55 8.40 7.69 3i6gA1 ASP 37 HA -0.04 0.28 1.10 -0.75 4.63 5.21 3i6gA1 ASP 37 HB2 -0.11 0.06 -0.02 -0.04 2.71 2.60 3i6gA1 ASP 37 HB3 -0.17 -0.05 0.15 -0.04 2.70 2.59 3i6gA1 SER 38 H 0.12 0.66 0.33 -0.55 8.46 9.03 3i6gA1 SER 38 HA 0.02 0.08 0.40 -0.75 4.49 4.23 3i6gA1 SER 38 HB2 0.19 0.09 0.15 -0.04 3.95 4.34 3i6gA1 SER 38 HB3 0.43 0.04 0.24 -0.04 3.93 4.59 3i6gA1 ASP 39 H -0.04 -0.03 -0.31 -0.55 8.40 7.47 3i6gA1 ASP 39 HA -0.02 0.25 0.73 -0.75 4.63 4.84 3i6gA1 ASP 39 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.61 3i6gA1 ASP 39 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 3i6gA1 ALA 40 H -0.15 0.33 -0.30 -0.55 8.40 7.73 3i6gA1 ALA 40 HA -0.08 0.14 0.66 -0.75 4.34 4.30 3i6gA1 ALA 40 HB3 -0.17 -0.02 0.13 -0.04 1.41 1.31 3i6gA1 ALA 41 H -0.08 0.07 0.16 -0.55 8.40 8.00 3i6gA1 ALA 41 HA -0.05 0.22 0.38 -0.75 4.34 4.14 3i6gA1 ALA 41 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 3i6gA1 SER 42 H -0.09 0.02 0.03 -0.55 8.46 7.87 3i6gA1 SER 42 HA -0.04 0.11 0.24 -0.75 4.49 4.05 3i6gA1 SER 42 HB2 -0.05 0.06 0.02 -0.04 3.95 3.94 3i6gA1 SER 42 HB3 -0.08 -0.01 0.10 -0.04 3.93 3.89 3i6gA1 GLN 43 H -0.13 0.07 -0.40 -0.55 8.47 7.46 3i6gA1 GLN 43 HA -0.09 0.02 0.20 -0.75 4.36 3.73 3i6gA1 GLN 43 HB2 0.05 0.20 0.12 -0.04 2.15 2.48 3i6gA1 GLN 43 HB3 0.15 -0.08 0.22 -0.04 2.02 2.27 3i6gA1 GLN 43 HG2 -0.01 0.14 -0.21 -0.04 2.40 2.28 3i6gA1 GLN 43 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.33 3i6gA1 GLN 43 HE21 -0.05 0.26 0.10 -0.04 6.97 7.24 3i6gA1 GLN 43 HE22 -0.07 0.29 -0.01 -0.04 7.69 7.86 3i6gA1 ARG 44 H -0.02 0.03 -0.25 -0.55 8.46 7.67 3i6gA1 ARG 44 HA 0.25 0.16 0.75 -0.75 4.34 4.75 3i6gA1 ARG 44 HB2 0.01 -0.07 -0.12 -0.04 1.90 1.68 3i6gA1 ARG 44 HB3 0.10 0.06 0.05 -0.04 1.80 1.96 3i6gA1 ARG 44 HG2 0.09 0.00 -0.03 -0.04 1.67 1.69 3i6gA1 ARG 44 HG3 0.05 0.26 -0.46 -0.04 1.67 1.49 3i6gA1 ARG 44 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 3i6gA1 ARG 44 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 3i6gA1 MET 45 H 0.24 0.09 0.11 -0.55 8.47 8.36 3i6gA1 MET 45 HA 0.27 0.18 0.72 -0.75 4.52 4.94 3i6gA1 MET 45 HB2 0.16 0.01 -0.14 -0.04 2.15 2.14 3i6gA1 MET 45 HB3 0.35 -0.01 -0.01 -0.04 2.03 2.31 3i6gA1 MET 45 HG2 0.15 -0.05 -0.14 -0.04 2.63 2.55 3i6gA1 MET 45 HG3 0.33 0.06 -0.15 -0.04 2.56 2.76 3i6gA1 MET 45 HE3 -0.05 0.01 -0.14 -0.04 2.10 1.88 3i6gA1 GLU 46 H 0.09 0.50 0.38 -0.55 8.60 9.02 3i6gA1 GLU 46 HA -0.31 0.21 0.94 -0.75 4.29 4.38 3i6gA1 GLU 46 HB2 -0.09 -0.05 0.08 -0.04 2.09 1.99 3i6gA1 GLU 46 HB3 -0.17 0.07 0.03 -0.04 1.99 1.89 3i6gA1 GLU 46 HG2 -0.13 0.01 -0.20 -0.04 2.34 1.98 3i6gA1 GLU 46 HG3 -0.06 0.23 -0.21 -0.04 2.34 2.26 3i6gA1 PRO 47 HA 0.19 0.16 0.56 -0.51 4.44 4.85 3i6gA1 PRO 47 HB2 -0.09 0.02 -0.03 -0.04 2.28 2.13 3i6gA1 PRO 47 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 3i6gA1 PRO 47 HG2 -0.25 0.02 0.09 -0.04 2.03 1.84 3i6gA1 PRO 47 HG3 -0.44 0.07 0.08 -0.04 2.03 1.70 3i6gA1 PRO 47 HD2 -0.45 0.08 0.25 -0.04 3.68 3.51 3i6gA1 PRO 47 HD3 -1.35 0.17 0.17 -0.04 3.65 2.61 3i6gA1 ARG 48 H -0.12 0.43 0.26 -0.55 8.46 8.47 3i6gA1 ARG 48 HA -0.13 0.16 0.65 -0.75 4.34 4.26 3i6gA1 ARG 48 HB2 -0.18 -0.15 -0.59 -0.04 1.90 0.94 3i6gA1 ARG 48 HB3 -0.14 0.02 -0.07 -0.04 1.80 1.57 3i6gA1 ARG 48 HG2 -0.12 0.06 -0.60 -0.04 1.67 0.97 3i6gA1 ARG 48 HG3 -0.14 -0.05 -0.26 -0.04 1.67 1.17 3i6gA1 ARG 48 HD2 -0.10 -0.04 0.00 -0.04 3.22 3.04 3i6gA1 ARG 48 HD3 -0.11 0.21 0.12 -0.04 3.22 3.40 3i6gA1 ALA 49 H -0.27 0.11 0.23 -0.55 8.40 7.92 3i6gA1 ALA 49 HA -0.24 0.26 0.67 -0.75 4.34 4.27 3i6gA1 ALA 49 HB3 -0.96 0.06 0.11 -0.04 1.41 0.58 3i6gA1 PRO 50 HA -0.06 0.09 0.41 -0.51 4.44 4.36 3i6gA1 PRO 50 HB2 0.11 0.06 0.08 -0.04 2.28 2.48 3i6gA1 PRO 50 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 3i6gA1 PRO 50 HG2 0.06 0.08 0.11 -0.04 2.03 2.23 3i6gA1 PRO 50 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 3i6gA1 PRO 50 HD2 -0.03 0.11 0.23 -0.04 3.68 3.95 3i6gA1 PRO 50 HD3 -0.09 0.22 0.19 -0.04 3.65 3.93 3i6gA1 TRP 51 H -0.37 0.13 -0.20 -0.55 7.97 6.98 3i6gA1 TRP 51 HA 0.03 0.13 0.25 -0.75 4.62 4.28 3i6gA1 TRP 51 HB2 0.01 -0.01 -0.21 -0.04 3.23 2.98 3i6gA1 TRP 51 HB3 0.01 0.16 -0.08 -0.04 3.23 3.28 3i6gA1 TRP 51 HD1 -0.00 0.02 0.07 -0.04 7.22 7.27 3i6gA1 TRP 51 HE1 -0.01 0.06 0.01 -0.04 10.20 10.22 3i6gA1 TRP 51 HE3 -0.11 0.00 -0.30 -0.04 7.59 7.14 3i6gA1 TRP 51 HZ2 -0.04 0.08 -0.09 -0.04 7.44 7.36 3i6gA1 TRP 51 HZ3 -1.07 -0.03 -0.07 -0.04 7.13 5.91 3i6gA1 TRP 51 HH2 -0.88 -0.03 -0.09 -0.04 7.19 6.15 3i6gA1 ILE 52 H -0.49 0.28 -0.34 -0.55 8.25 7.15 3i6gA1 ILE 52 HA 0.03 0.16 0.76 -0.75 4.18 4.38 3i6gA1 ILE 52 HB -0.66 -0.04 0.06 -0.04 1.89 1.21 3i6gA1 ILE 52 HG12 0.09 0.00 -0.04 -0.04 1.49 1.50 3i6gA1 ILE 52 HG13 -0.20 -0.02 0.07 -0.04 1.21 1.03 3i6gA1 ILE 52 HG23 0.08 0.14 0.04 -0.04 0.93 1.16 3i6gA1 ILE 52 HD13 -0.29 0.01 -0.00 -0.04 0.88 0.56 3i6gA1 GLU 53 H 0.02 0.37 -0.13 -0.55 8.60 8.32 3i6gA1 GLU 53 HA 0.28 0.03 0.35 -0.75 4.29 4.19 3i6gA1 GLU 53 HB2 0.04 0.21 0.18 -0.04 2.09 2.48 3i6gA1 GLU 53 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 3i6gA1 GLU 53 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 3i6gA1 GLU 53 HG3 -0.04 0.02 0.04 -0.04 2.34 2.31 3i6gA1 GLN 54 H 0.13 0.13 -0.47 -0.55 8.47 7.72 3i6gA1 GLN 54 HA 0.12 0.06 0.32 -0.75 4.36 4.11 3i6gA1 GLN 54 HB2 0.09 -0.04 0.06 -0.04 2.15 2.22 3i6gA1 GLN 54 HB3 0.10 -0.00 0.04 -0.04 2.02 2.13 3i6gA1 GLN 54 HG2 0.12 0.06 -0.05 -0.04 2.40 2.49 3i6gA1 GLN 54 HG3 0.10 -0.08 -0.19 -0.04 2.39 2.18 3i6gA1 GLN 54 HE21 0.14 0.02 0.05 -0.04 6.97 7.14 3i6gA1 GLN 54 HE22 0.13 -0.05 0.02 -0.04 7.69 7.76 3i6gA1 GLU 55 H 0.11 0.32 -0.35 -0.55 8.60 8.13 3i6gA1 GLU 55 HA 0.00 -0.06 0.47 -0.75 4.29 3.94 3i6gA1 GLU 55 HB2 -0.55 0.10 0.07 -0.04 2.09 1.67 3i6gA1 GLU 55 HB3 -0.56 -0.14 0.07 -0.04 1.99 1.32 3i6gA1 GLU 55 HG2 -0.23 0.08 0.11 -0.04 2.34 2.25 3i6gA1 GLU 55 HG3 -1.28 -0.05 0.05 -0.04 2.34 1.02 3i6gA1 GLY 56 H 0.11 -0.00 0.21 -0.55 8.43 8.20 3i6gA1 GLY 56 HA2 0.22 0.26 0.48 -0.51 4.01 4.45 3i6gA1 GLY 56 HA3 0.15 -0.02 0.41 -0.51 4.01 4.04 3i6gA1 PRO 57 HA 0.35 0.10 0.42 -0.51 4.44 4.79 3i6gA1 PRO 57 HB2 0.13 0.04 -0.02 -0.04 2.28 2.39 3i6gA1 PRO 57 HB3 0.14 0.10 0.13 -0.04 2.02 2.35 3i6gA1 PRO 57 HG2 0.12 -0.05 0.13 -0.04 2.03 2.19 3i6gA1 PRO 57 HG3 0.10 0.11 0.11 -0.04 2.03 2.31 3i6gA1 PRO 57 HD2 0.15 0.11 0.29 -0.04 3.68 4.18 3i6gA1 PRO 57 HD3 0.17 0.23 0.21 -0.04 3.65 4.21 3i6gA1 GLU 58 H 0.15 0.14 -0.20 -0.55 8.60 8.14 3i6gA1 GLU 58 HA 0.10 0.08 0.40 -0.75 4.29 4.12 3i6gA1 GLU 58 HB2 0.13 0.00 -0.01 -0.04 2.09 2.18 3i6gA1 GLU 58 HB3 0.10 0.04 0.04 -0.04 1.99 2.13 3i6gA1 GLU 58 HG2 0.10 -0.06 0.07 -0.04 2.34 2.42 3i6gA1 GLU 58 HG3 0.09 0.06 0.03 -0.04 2.34 2.47 3i6gA1 TYR 59 H 0.19 0.23 -0.32 -0.55 8.29 7.84 3i6gA1 TYR 59 HA -0.02 0.04 0.40 -0.75 4.56 4.23 3i6gA1 TYR 59 HB2 -0.06 -0.07 0.08 -0.04 3.06 2.97 3i6gA1 TYR 59 HB3 -0.40 0.27 0.05 -0.04 2.98 2.86 3i6gA1 TYR 59 HD2 -1.16 0.03 -0.10 -0.04 7.15 5.88 3i6gA1 TYR 59 HE2 -1.17 0.01 -0.09 -0.04 6.85 5.56 3i6gA1 TRP 60 H 0.15 0.40 -0.08 -0.55 7.97 7.88 3i6gA1 TRP 60 HA -0.04 -0.00 0.31 -0.75 4.62 4.13 3i6gA1 TRP 60 HB2 0.09 0.01 0.09 -0.04 3.23 3.38 3i6gA1 TRP 60 HB3 0.06 0.04 0.03 -0.04 3.23 3.32 3i6gA1 TRP 60 HD1 0.14 -0.03 -0.28 -0.04 7.22 7.01 3i6gA1 TRP 60 HE1 0.09 0.37 -0.01 -0.04 10.20 10.61 3i6gA1 TRP 60 HE3 0.06 -0.05 -0.12 -0.04 7.59 7.45 3i6gA1 TRP 60 HZ2 0.01 0.17 -0.17 -0.04 7.44 7.41 3i6gA1 TRP 60 HZ3 0.06 -0.08 -0.41 -0.04 7.13 6.66 3i6gA1 TRP 60 HH2 0.02 -0.05 -0.11 -0.04 7.19 7.00 3i6gA1 ASP 61 H 0.20 0.71 -0.09 -0.55 8.40 8.67 3i6gA1 ASP 61 HA 0.11 0.03 0.49 -0.75 4.63 4.50 3i6gA1 ASP 61 HB2 0.09 0.07 0.15 -0.04 2.71 2.97 3i6gA1 ASP 61 HB3 0.06 -0.04 0.02 -0.04 2.70 2.69 3i6gA1 GLY 62 H -0.01 0.50 -0.23 -0.55 8.43 8.14 3i6gA1 GLY 62 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.92 3i6gA1 GLY 62 HA3 -0.05 0.10 0.34 -0.51 4.01 3.89 3i6gA1 GLU 63 H -0.27 0.64 0.00 -0.55 8.60 8.43 3i6gA1 GLU 63 HA -0.21 0.01 0.43 -0.75 4.29 3.76 3i6gA1 GLU 63 HB2 -0.20 0.09 0.06 -0.04 2.09 2.00 3i6gA1 GLU 63 HB3 -0.18 -0.07 -0.02 -0.04 1.99 1.68 3i6gA1 GLU 63 HG2 -1.26 0.23 0.00 -0.04 2.34 1.26 3i6gA1 GLU 63 HG3 -1.02 -0.02 -0.08 -0.04 2.34 1.19 3i6gA1 THR 64 H 0.02 0.60 -0.23 -0.55 8.28 8.13 3i6gA1 THR 64 HA 0.05 -0.07 0.47 -0.75 4.39 4.09 3i6gA1 THR 64 HB 0.08 0.18 0.26 -0.04 4.32 4.80 3i6gA1 THR 64 HG23 0.10 0.01 -0.01 -0.04 1.22 1.27 3i6gA1 ARG 65 H -0.01 0.56 -0.06 -0.55 8.46 8.40 3i6gA1 ARG 65 HA -0.03 0.04 0.49 -0.75 4.34 4.09 3i6gA1 ARG 65 HB2 -0.01 0.09 0.19 -0.04 1.90 2.12 3i6gA1 ARG 65 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.71 3i6gA1 ARG 65 HG2 0.00 -0.05 0.04 -0.04 1.67 1.63 3i6gA1 ARG 65 HG3 0.01 0.01 0.08 -0.04 1.67 1.74 3i6gA1 ARG 65 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3i6gA1 ARG 65 HD3 0.01 0.12 -0.15 -0.04 3.22 3.16 3i6gA1 LYS 66 H -0.05 0.61 -0.12 -0.55 8.42 8.31 3i6gA1 LYS 66 HA 0.01 0.01 0.41 -0.75 4.32 4.00 3i6gA1 LYS 66 HB2 -0.10 0.08 0.15 -0.04 1.87 1.95 3i6gA1 LYS 66 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 3i6gA1 LYS 66 HG2 0.00 -0.06 0.01 -0.04 1.46 1.38 3i6gA1 LYS 66 HG3 -0.03 0.22 0.09 -0.04 1.46 1.71 3i6gA1 LYS 66 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 3i6gA1 LYS 66 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.61 3i6gA1 LYS 66 HE2 -0.06 0.00 -0.26 -0.04 2.99 2.63 3i6gA1 LYS 66 HE3 -0.14 -0.01 -0.14 -0.04 2.99 2.65 3i6gA1 VAL 67 H -0.12 0.67 -0.18 -0.55 8.24 8.05 3i6gA1 VAL 67 HA -0.19 -0.01 0.29 -0.75 4.13 3.46 3i6gA1 VAL 67 HB -0.12 0.11 0.07 -0.04 2.12 2.14 3i6gA1 VAL 67 HG13 -0.38 0.03 -0.09 -0.04 0.97 0.49 3i6gA1 VAL 67 HG23 0.09 -0.03 -0.06 -0.04 0.95 0.91 3i6gA1 LYS 68 H -0.18 0.49 -0.30 -0.55 8.42 7.87 3i6gA1 LYS 68 HA -0.35 0.02 0.57 -0.75 4.32 3.81 3i6gA1 LYS 68 HB2 -0.10 0.16 0.18 -0.04 1.87 2.08 3i6gA1 LYS 68 HB3 -0.10 -0.07 0.01 -0.04 1.79 1.59 3i6gA1 LYS 68 HG2 -0.11 -0.06 0.03 -0.04 1.46 1.27 3i6gA1 LYS 68 HG3 -0.16 0.16 0.07 -0.04 1.46 1.49 3i6gA1 LYS 68 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3i6gA1 LYS 68 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 3i6gA1 LYS 68 HE2 0.12 -0.05 0.04 -0.04 2.99 3.06 3i6gA1 LYS 68 HE3 0.13 0.14 0.06 -0.04 2.99 3.28 3i6gA1 ALA 69 H -0.08 0.56 -0.10 -0.55 8.40 8.23 3i6gA1 ALA 69 HA -0.13 0.00 0.47 -0.75 4.34 3.93 3i6gA1 ALA 69 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 3i6gA1 HIS 70 H 0.05 0.50 -0.28 -0.55 8.41 8.14 3i6gA1 HIS 70 HA -0.37 0.01 0.48 -0.75 4.63 3.99 3i6gA1 HIS 70 HB2 -0.10 0.17 0.12 -0.04 3.26 3.41 3i6gA1 HIS 70 HB3 -0.12 -0.06 -0.10 -0.04 3.20 2.88 3i6gA1 HIS 70 HD2 -1.00 -0.03 -0.09 -0.04 6.97 5.80 3i6gA1 HIS 70 HE1 -0.10 -0.03 -0.09 -0.04 7.75 7.48 3i6gA1 SER 71 H -0.48 0.55 -0.15 -0.55 8.46 7.83 3i6gA1 SER 71 HA -1.45 -0.02 0.39 -0.75 4.49 2.66 3i6gA1 SER 71 HB2 -1.06 0.03 0.11 -0.04 3.95 2.98 3i6gA1 SER 71 HB3 -0.44 0.17 0.25 -0.04 3.93 3.87 3i6gA1 GLN 72 H -0.26 0.81 -0.04 -0.55 8.47 8.42 3i6gA1 GLN 72 HA -0.12 -0.00 0.33 -0.75 4.36 3.81 3i6gA1 GLN 72 HB2 -0.12 0.05 0.10 -0.04 2.15 2.14 3i6gA1 GLN 72 HB3 -0.15 0.08 0.12 -0.04 2.02 2.03 3i6gA1 GLN 72 HG2 -0.08 0.00 -0.02 -0.04 2.40 2.26 3i6gA1 GLN 72 HG3 -0.09 -0.02 -0.19 -0.04 2.39 2.05 3i6gA1 GLN 72 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.89 3i6gA1 GLN 72 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.57 3i6gA1 THR 73 H -0.29 0.51 -0.36 -0.55 8.28 7.59 3i6gA1 THR 73 HA -0.15 0.00 0.39 -0.75 4.39 3.88 3i6gA1 THR 73 HB -0.55 0.14 0.16 -0.04 4.32 4.03 3i6gA1 THR 73 HG23 -0.16 -0.04 -0.13 -0.04 1.22 0.85 3i6gA1 HIS 74 H -0.33 0.57 -0.18 -0.55 8.41 7.92 3i6gA1 HIS 74 HA 0.05 -0.03 0.52 -0.75 4.63 4.41 3i6gA1 HIS 74 HB2 0.07 0.13 0.06 -0.04 3.26 3.48 3i6gA1 HIS 74 HB3 0.13 -0.09 0.04 -0.04 3.20 3.25 3i6gA1 HIS 74 HD2 0.21 -0.05 -0.12 -0.04 6.97 6.96 3i6gA1 HIS 74 HE1 -0.24 -0.05 -0.10 -0.04 7.75 7.32 3i6gA1 ARG 75 H -0.03 0.56 -0.18 -0.55 8.46 8.25 3i6gA1 ARG 75 HA 0.05 0.00 0.46 -0.75 4.34 4.10 3i6gA1 ARG 75 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 3i6gA1 ARG 75 HB3 -0.04 0.16 0.14 -0.04 1.80 2.03 3i6gA1 ARG 75 HG2 -0.00 -0.02 -0.17 -0.04 1.67 1.44 3i6gA1 ARG 75 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 3i6gA1 ARG 75 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3i6gA1 ARG 75 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 3i6gA1 VAL 76 H -0.03 0.46 -0.22 -0.55 8.24 7.90 3i6gA1 VAL 76 HA -0.03 0.05 0.54 -0.75 4.13 3.93 3i6gA1 VAL 76 HB -0.04 0.19 0.17 -0.04 2.12 2.40 3i6gA1 VAL 76 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 3i6gA1 VAL 76 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 3i6gA1 ASP 77 H 0.02 0.45 -0.10 -0.55 8.40 8.22 3i6gA1 ASP 77 HA -0.10 -0.02 0.34 -0.75 4.63 4.10 3i6gA1 ASP 77 HB2 0.14 0.10 0.18 -0.04 2.71 3.10 3i6gA1 ASP 77 HB3 0.02 -0.08 -0.03 -0.04 2.70 2.57 3i6gA1 LEU 78 H 0.03 0.60 -0.24 -0.55 8.37 8.22 3i6gA1 LEU 78 HA 0.00 -0.03 0.40 -0.75 4.35 3.97 3i6gA1 LEU 78 HB2 0.05 0.20 0.09 -0.04 1.64 1.94 3i6gA1 LEU 78 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 3i6gA1 LEU 78 HG 0.12 0.10 0.03 -0.04 1.64 1.84 3i6gA1 LEU 78 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 3i6gA1 LEU 78 HD23 0.19 -0.01 -0.09 -0.04 0.89 0.94 3i6gA1 GLY 79 H -0.03 0.37 -0.27 -0.55 8.43 7.95 3i6gA1 GLY 79 HA2 -0.03 0.04 0.46 -0.51 4.01 3.97 3i6gA1 GLY 79 HA3 -0.04 0.08 0.31 -0.51 4.01 3.85 3i6gA1 THR 80 H -0.15 0.54 -0.04 -0.55 8.28 8.07 3i6gA1 THR 80 HA -0.24 0.03 0.39 -0.75 4.39 3.82 3i6gA1 THR 80 HB -0.37 0.07 0.13 -0.04 4.32 4.11 3i6gA1 THR 80 HG23 -0.76 -0.02 -0.08 -0.04 1.22 0.32 3i6gA1 LEU 81 H -0.36 0.76 -0.11 -0.55 8.37 8.12 3i6gA1 LEU 81 HA -0.54 -0.03 0.42 -0.75 4.35 3.45 3i6gA1 LEU 81 HB2 -0.59 0.12 0.09 -0.04 1.64 1.22 3i6gA1 LEU 81 HB3 -1.20 -0.06 -0.02 -0.04 1.64 0.32 3i6gA1 LEU 81 HG -0.54 0.08 0.03 -0.04 1.64 1.17 3i6gA1 LEU 81 HD13 -0.60 -0.02 -0.10 -0.04 0.93 0.17 3i6gA1 LEU 81 HD23 -0.80 -0.03 -0.05 -0.04 0.89 -0.02 3i6gA1 ARG 82 H -0.15 0.53 -0.20 -0.55 8.46 8.09 3i6gA1 ARG 82 HA -0.02 -0.02 0.44 -0.75 4.34 3.98 3i6gA1 ARG 82 HB2 -0.04 0.06 0.11 -0.04 1.90 1.99 3i6gA1 ARG 82 HB3 -0.03 0.11 0.12 -0.04 1.80 1.95 3i6gA1 ARG 82 HG2 0.01 0.06 -0.16 -0.04 1.67 1.54 3i6gA1 ARG 82 HG3 -0.03 -0.13 -0.06 -0.04 1.67 1.41 3i6gA1 ARG 82 HD2 0.05 0.11 -0.44 -0.04 3.22 2.89 3i6gA1 ARG 82 HD3 0.04 -0.03 -0.09 -0.04 3.22 3.10 3i6gA1 GLY 83 H -0.09 0.44 -0.31 -0.55 8.43 7.92 3i6gA1 GLY 83 HA2 0.02 0.05 0.54 -0.51 4.01 4.11 3i6gA1 GLY 83 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 3i6gA1 TYR 84 H -0.01 0.62 0.07 -0.55 8.29 8.43 3i6gA1 TYR 84 HA -0.18 -0.00 0.42 -0.75 4.56 4.05 3i6gA1 TYR 84 HB2 -0.32 0.09 0.20 -0.04 3.06 2.99 3i6gA1 TYR 84 HB3 -0.56 -0.13 0.00 -0.04 2.98 2.25 3i6gA1 TYR 84 HD2 -0.14 -0.06 -0.03 -0.04 7.15 6.89 3i6gA1 TYR 84 HE2 -0.11 -0.05 -0.04 -0.04 6.85 6.61 3i6gA1 TYR 85 H 0.12 0.42 -0.43 -0.55 8.29 7.85 3i6gA1 TYR 85 HA 0.06 0.12 0.78 -0.75 4.56 4.77 3i6gA1 TYR 85 HB2 0.06 0.07 0.04 -0.04 3.06 3.19 3i6gA1 TYR 85 HB3 0.08 -0.03 0.12 -0.04 2.98 3.10 3i6gA1 TYR 85 HD2 0.02 0.15 0.01 -0.04 7.15 7.29 3i6gA1 TYR 85 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.75 3i6gA1 ASN 86 H 0.07 0.42 -0.40 -0.55 8.53 8.08 3i6gA1 ASN 86 HA 0.05 0.04 0.40 -0.75 4.76 4.49 3i6gA1 ASN 86 HB2 0.04 0.01 -0.04 -0.04 2.88 2.85 3i6gA1 ASN 86 HB3 0.06 0.03 0.08 -0.04 2.79 2.92 3i6gA1 ASN 86 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 3i6gA1 ASN 86 HD22 0.03 -0.01 0.06 -0.04 7.74 7.78 3i6gA1 GLN 87 H 0.06 0.53 -0.01 -0.55 8.47 8.51 3i6gA1 GLN 87 HA 0.07 0.09 0.70 -0.75 4.36 4.47 3i6gA1 GLN 87 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.10 3i6gA1 GLN 87 HB3 0.07 -0.03 0.08 -0.04 2.02 2.09 3i6gA1 GLN 87 HG2 0.08 -0.02 -0.02 -0.04 2.40 2.41 3i6gA1 GLN 87 HG3 0.13 0.09 -0.21 -0.04 2.39 2.35 3i6gA1 GLN 87 HE21 -0.07 -0.05 -0.04 -0.04 6.97 6.76 3i6gA1 GLN 87 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 3i6gA1 SER 88 H 0.08 0.06 0.17 -0.55 8.46 8.23 3i6gA1 SER 88 HA 0.05 0.17 0.54 -0.75 4.49 4.49 3i6gA1 SER 88 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 3i6gA1 SER 88 HB3 0.05 0.11 0.14 -0.04 3.93 4.18 3i6gA1 GLU 89 H 0.04 0.15 0.16 -0.55 8.60 8.40 3i6gA1 GLU 89 HA 0.07 0.20 0.54 -0.75 4.29 4.34 3i6gA1 GLU 89 HB2 0.03 -0.01 0.03 -0.04 2.09 2.11 3i6gA1 GLU 89 HB3 0.04 -0.00 0.12 -0.04 1.99 2.11 3i6gA1 GLU 89 HG2 0.03 0.06 -0.01 -0.04 2.34 2.38 3i6gA1 GLU 89 HG3 0.03 -0.03 0.08 -0.04 2.34 2.37 3i6gA1 ALA 90 H 0.05 -0.05 -0.33 -0.55 8.40 7.53 3i6gA1 ALA 90 HA 0.03 0.09 0.34 -0.75 4.34 4.05 3i6gA1 ALA 90 HB3 0.02 -0.01 0.03 -0.04 1.41 1.42 3i6gA1 GLY 91 H 0.08 0.09 -0.26 -0.55 8.43 7.80 3i6gA1 GLY 91 HA2 -0.05 0.10 0.47 -0.51 4.01 4.02 3i6gA1 GLY 91 HA3 -0.07 0.00 0.21 -0.51 4.01 3.64 3i6gA1 SER 92 H -0.13 0.10 0.17 -0.55 8.46 8.06 3i6gA1 SER 92 HA -0.00 0.12 0.74 -0.75 4.49 4.59 3i6gA1 SER 92 HB2 -0.03 0.04 0.13 -0.04 3.95 4.05 3i6gA1 SER 92 HB3 -0.09 -0.09 0.14 -0.04 3.93 3.86 3i6gA1 HIS 93 H 0.10 0.16 0.25 -0.55 8.41 8.38 3i6gA1 HIS 93 HA -0.10 0.20 0.91 -0.75 4.63 4.89 3i6gA1 HIS 93 HB2 0.11 0.00 0.02 -0.04 3.26 3.36 3i6gA1 HIS 93 HB3 -0.10 -0.07 0.06 -0.04 3.20 3.04 3i6gA1 HIS 93 HD2 0.05 0.19 -0.26 -0.04 6.97 6.91 3i6gA1 HIS 93 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.61 3i6gA1 THR 94 H -0.09 0.13 0.24 -0.55 8.28 8.00 3i6gA1 THR 94 HA 0.07 0.41 1.19 -0.75 4.39 5.31 3i6gA1 THR 94 HB -0.04 -0.17 0.14 -0.04 4.32 4.21 3i6gA1 THR 94 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 3i6gA1 VAL 95 H 0.12 0.77 0.45 -0.55 8.24 9.04 3i6gA1 VAL 95 HA 0.19 0.24 1.23 -0.75 4.13 5.03 3i6gA1 VAL 95 HB 0.11 0.01 0.20 -0.04 2.12 2.41 3i6gA1 VAL 95 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 3i6gA1 VAL 95 HG23 0.16 -0.02 -0.07 -0.04 0.95 0.99 3i6gA1 GLN 96 H 0.08 0.67 0.41 -0.55 8.47 9.09 3i6gA1 GLN 96 HA 0.01 0.41 1.17 -0.75 4.36 5.19 3i6gA1 GLN 96 HB2 0.06 -0.11 0.08 -0.04 2.15 2.14 3i6gA1 GLN 96 HB3 0.06 0.03 0.01 -0.04 2.02 2.08 3i6gA1 GLN 96 HG2 0.04 0.08 0.05 -0.04 2.40 2.53 3i6gA1 GLN 96 HG3 0.03 -0.03 -0.30 -0.04 2.39 2.05 3i6gA1 GLN 96 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 3i6gA1 GLN 96 HE22 0.02 0.04 -0.07 -0.04 7.69 7.63 3i6gA1 ARG 97 H 0.03 0.60 0.41 -0.55 8.46 8.95 3i6gA1 ARG 97 HA -0.18 0.34 1.13 -0.75 4.34 4.88 3i6gA1 ARG 97 HB2 -0.85 -0.01 -0.02 -0.04 1.90 0.99 3i6gA1 ARG 97 HB3 -0.19 -0.04 0.06 -0.04 1.80 1.59 3i6gA1 ARG 97 HG2 0.19 -0.05 -0.29 -0.04 1.67 1.48 3i6gA1 ARG 97 HG3 -0.16 0.09 -0.00 -0.04 1.67 1.56 3i6gA1 ARG 97 HD2 0.06 -0.02 -0.12 -0.04 3.22 3.09 3i6gA1 ARG 97 HD3 -0.89 -0.02 -0.09 -0.04 3.22 2.18 3i6gA1 MET 98 H 0.02 0.60 0.41 -0.55 8.47 8.95 3i6gA1 MET 98 HA -0.10 0.42 1.03 -0.75 4.52 5.12 3i6gA1 MET 98 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.12 3i6gA1 MET 98 HB3 0.04 -0.07 0.08 -0.04 2.03 2.03 3i6gA1 MET 98 HG2 -0.76 0.15 0.07 -0.04 2.63 2.05 3i6gA1 MET 98 HG3 -0.21 -0.03 -0.07 -0.04 2.56 2.21 3i6gA1 MET 98 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.88 3i6gA1 TYR 99 H -0.16 0.52 0.38 -0.55 8.29 8.48 3i6gA1 TYR 99 HA 0.23 0.07 0.26 -0.75 4.56 4.38 3i6gA1 TYR 99 HB2 0.45 0.21 0.42 -0.04 3.06 4.10 3i6gA1 TYR 99 HB3 0.32 -0.04 0.10 -0.04 2.98 3.32 3i6gA1 TYR 99 HD2 0.39 0.02 -0.26 -0.04 7.15 7.26 3i6gA1 TYR 99 HE2 0.30 -0.00 -0.10 -0.04 6.85 7.00 3i6gA1 GLY 100 H 0.55 0.51 0.44 -0.55 8.43 9.38 3i6gA1 GLY 100 HA2 0.51 -0.03 0.42 -0.51 4.01 4.41 3i6gA1 GLY 100 HA3 0.26 0.37 0.88 -0.51 4.01 5.01 3i6gA1 CYS 101 H 0.23 0.38 0.42 -0.55 8.50 8.98 3i6gA1 CYS 101 HA 0.24 0.22 1.21 -0.75 4.58 5.50 3i6gA1 CYS 101 HB2 0.19 0.10 0.10 -0.04 2.97 3.32 3i6gA1 CYS 101 HB3 0.26 0.05 0.04 -0.04 2.97 3.28 3i6gA1 ASP 102 H -0.01 0.68 0.44 -0.55 8.40 8.96 3i6gA1 ASP 102 HA 0.05 0.28 1.14 -0.75 4.63 5.34 3i6gA1 ASP 102 HB2 -0.08 -0.14 0.11 -0.04 2.71 2.57 3i6gA1 ASP 102 HB3 -0.01 0.10 0.07 -0.04 2.70 2.81 3i6gA1 VAL 103 H -0.01 0.72 0.36 -0.55 8.24 8.76 3i6gA1 VAL 103 HA -0.04 0.14 0.68 -0.75 4.13 4.16 3i6gA1 VAL 103 HB 0.09 -0.10 -0.26 -0.04 2.12 1.81 3i6gA1 VAL 103 HG13 0.04 -0.01 -0.41 -0.04 0.97 0.55 3i6gA1 VAL 103 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.77 3i6gA1 GLY 104 H 0.05 0.43 0.13 -0.55 8.43 8.49 3i6gA1 GLY 104 HA2 0.02 0.13 0.56 -0.51 4.01 4.21 3i6gA1 GLY 104 HA3 0.05 0.02 0.37 -0.51 4.01 3.93 3i6gA1 SER 105 H 0.06 0.12 0.07 -0.55 8.46 8.17 3i6gA1 SER 105 HA 0.22 0.49 0.34 -0.75 4.49 4.78 3i6gA1 SER 105 HB2 0.05 -0.09 0.05 -0.04 3.95 3.92 3i6gA1 SER 105 HB3 0.07 0.09 0.08 -0.04 3.93 4.12 3i6gA1 ASP 106 H 0.13 -0.07 -0.47 -0.55 8.40 7.43 3i6gA1 ASP 106 HA -0.00 0.24 0.68 -0.75 4.63 4.79 3i6gA1 ASP 106 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 3i6gA1 ASP 106 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 3i6gA1 TRP 107 H 0.50 0.61 -0.44 -0.55 7.97 8.09 3i6gA1 TRP 107 HA 0.05 0.07 0.19 -0.75 4.62 4.17 3i6gA1 TRP 107 HB2 0.01 0.15 -0.15 -0.04 3.23 3.19 3i6gA1 TRP 107 HB3 0.00 -0.08 0.15 -0.04 3.23 3.27 3i6gA1 TRP 107 HD1 0.09 0.10 -0.18 -0.04 7.22 7.18 3i6gA1 TRP 107 HE1 0.14 0.14 -0.03 -0.04 10.20 10.41 3i6gA1 TRP 107 HE3 -0.04 -0.06 -0.00 -0.04 7.59 7.45 3i6gA1 TRP 107 HZ2 -0.10 0.06 -0.06 -0.04 7.44 7.31 3i6gA1 TRP 107 HZ3 -0.07 0.00 -0.01 -0.04 7.13 7.01 3i6gA1 TRP 107 HH2 -0.11 0.01 -0.19 -0.04 7.19 6.86 3i6gA1 ARG 108 H 0.17 -0.07 -0.36 -0.55 8.46 7.65 3i6gA1 ARG 108 HA 0.14 0.21 0.90 -0.75 4.34 4.83 3i6gA1 ARG 108 HB2 0.09 -0.06 -0.04 -0.04 1.90 1.84 3i6gA1 ARG 108 HB3 0.10 0.02 0.05 -0.04 1.80 1.93 3i6gA1 ARG 108 HG2 0.08 0.07 -0.12 -0.04 1.67 1.67 3i6gA1 ARG 108 HG3 0.10 0.10 -0.30 -0.04 1.67 1.53 3i6gA1 ARG 108 HD2 0.04 0.03 -0.02 -0.04 3.22 3.22 3i6gA1 ARG 108 HD3 0.05 -0.06 -0.04 -0.04 3.22 3.13 3i6gA1 PHE 109 H 0.22 0.15 0.15 -0.55 8.34 8.31 3i6gA1 PHE 109 HA 0.02 0.09 0.42 -0.75 4.62 4.40 3i6gA1 PHE 109 HB2 0.00 0.12 0.21 -0.04 3.15 3.44 3i6gA1 PHE 109 HB3 0.00 -0.03 0.16 -0.04 3.06 3.15 3i6gA1 PHE 109 HD2 -0.00 0.04 -0.11 -0.04 7.28 7.17 3i6gA1 PHE 109 HE2 -0.02 0.02 -0.33 -0.04 7.38 7.01 3i6gA1 PHE 109 HZ -0.05 -0.06 -0.15 -0.04 7.32 7.02 3i6gA1 LEU 110 H -0.56 0.61 0.42 -0.55 8.37 8.29 3i6gA1 LEU 110 HA -0.24 0.18 0.96 -0.75 4.35 4.49 3i6gA1 LEU 110 HB2 -0.19 -0.01 -0.25 -0.04 1.64 1.15 3i6gA1 LEU 110 HB3 -0.20 -0.02 -0.15 -0.04 1.64 1.23 3i6gA1 LEU 110 HG -0.05 -0.09 -0.14 -0.04 1.64 1.31 3i6gA1 LEU 110 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 3i6gA1 LEU 110 HD23 -0.06 0.02 0.05 -0.04 0.89 0.87 3i6gA1 ARG 111 H -0.92 0.32 0.34 -0.55 8.46 7.65 3i6gA1 ARG 111 HA -0.43 0.15 0.71 -0.75 4.34 4.01 3i6gA1 ARG 111 HB2 -0.24 0.13 -0.30 -0.04 1.90 1.44 3i6gA1 ARG 111 HB3 -0.23 -0.09 -0.07 -0.04 1.80 1.37 3i6gA1 ARG 111 HG2 -0.91 -0.02 -0.18 -0.04 1.67 0.53 3i6gA1 ARG 111 HG3 -0.35 0.02 0.16 -0.04 1.67 1.46 3i6gA1 ARG 111 HD2 -0.14 0.01 0.02 -0.04 3.22 3.07 3i6gA1 ARG 111 HD3 -0.11 -0.02 -0.07 -0.04 3.22 2.98 3i6gA1 GLY 112 H -0.07 0.27 0.23 -0.55 8.43 8.31 3i6gA1 GLY 112 HA2 0.14 0.27 1.14 -0.51 4.01 5.05 3i6gA1 GLY 112 HA3 0.20 -0.00 0.36 -0.51 4.01 4.06 3i6gA1 TYR 113 H 0.36 0.66 0.43 -0.55 8.29 9.19 3i6gA1 TYR 113 HA 0.16 0.19 0.89 -0.75 4.56 5.05 3i6gA1 TYR 113 HB2 0.16 -0.07 -0.05 -0.04 3.06 3.06 3i6gA1 TYR 113 HB3 0.15 -0.02 -0.01 -0.04 2.98 3.06 3i6gA1 TYR 113 HD2 0.10 0.05 -0.21 -0.04 7.15 7.04 3i6gA1 TYR 113 HE2 0.03 -0.01 -0.20 -0.04 6.85 6.63 3i6gA1 HIS 114 H 0.37 0.20 0.13 -0.55 8.41 8.56 3i6gA1 HIS 114 HA 0.41 0.24 0.72 -0.75 4.63 5.25 3i6gA1 HIS 114 HB2 0.23 0.12 0.03 -0.04 3.26 3.60 3i6gA1 HIS 114 HB3 0.25 -0.09 0.14 -0.04 3.20 3.46 3i6gA1 HIS 114 HD2 0.05 0.02 0.06 -0.04 6.97 7.05 3i6gA1 HIS 114 HE1 0.26 -0.01 -0.11 -0.04 7.75 7.84 3i6gA1 GLN 115 H 0.13 0.74 0.42 -0.55 8.47 9.20 3i6gA1 GLN 115 HA 0.39 0.17 1.26 -0.75 4.36 5.43 3i6gA1 GLN 115 HB2 0.18 -0.00 0.11 -0.04 2.15 2.39 3i6gA1 GLN 115 HB3 0.22 0.05 0.00 -0.04 2.02 2.25 3i6gA1 GLN 115 HG2 0.25 0.01 -0.00 -0.04 2.40 2.62 3i6gA1 GLN 115 HG3 0.30 -0.20 -0.36 -0.04 2.39 2.09 3i6gA1 GLN 115 HE21 0.28 0.04 -0.06 -0.04 6.97 7.19 3i6gA1 GLN 115 HE22 0.33 0.02 -0.02 -0.04 7.69 7.98 3i6gA1 TYR 116 H 0.47 0.86 0.56 -0.55 8.29 9.63 3i6gA1 TYR 116 HA 0.16 0.36 1.25 -0.75 4.56 5.57 3i6gA1 TYR 116 HB2 0.31 -0.06 0.26 -0.04 3.06 3.53 3i6gA1 TYR 116 HB3 0.24 0.00 0.04 -0.04 2.98 3.22 3i6gA1 TYR 116 HD2 0.20 -0.03 -0.14 -0.04 7.15 7.13 3i6gA1 TYR 116 HE2 0.27 -0.00 -0.11 -0.04 6.85 6.96 3i6gA1 ALA 117 H 0.16 0.83 0.47 -0.55 8.40 9.31 3i6gA1 ALA 117 HA 0.26 0.10 0.91 -0.75 4.34 4.85 3i6gA1 ALA 117 HB3 0.12 -0.01 -0.15 -0.04 1.41 1.32 3i6gA1 TYR 118 H 0.26 0.58 0.19 -0.55 8.29 8.77 3i6gA1 TYR 118 HA 0.01 0.30 1.13 -0.75 4.56 5.24 3i6gA1 TYR 118 HB2 -0.17 -0.05 -0.00 -0.04 3.06 2.79 3i6gA1 TYR 118 HB3 0.02 0.02 0.11 -0.04 2.98 3.09 3i6gA1 TYR 118 HD2 -0.14 0.03 0.01 -0.04 7.15 7.01 3i6gA1 TYR 118 HE2 -0.13 0.01 -0.12 -0.04 6.85 6.57 3i6gA1 ASP 119 H -0.23 0.78 0.37 -0.55 8.40 8.77 3i6gA1 ASP 119 HA -0.17 0.00 0.42 -0.75 4.63 4.12 3i6gA1 ASP 119 HB2 -0.38 0.10 -0.12 -0.04 2.71 2.27 3i6gA1 ASP 119 HB3 -0.19 0.04 0.27 -0.04 2.70 2.78 3i6gA1 GLY 120 H -0.00 0.05 -0.44 -0.55 8.43 7.49 3i6gA1 GLY 120 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 3i6gA1 GLY 120 HA3 -0.02 0.12 0.23 -0.51 4.01 3.83 3i6gA1 LYS 121 H 0.04 0.41 -0.38 -0.55 8.42 7.93 3i6gA1 LYS 121 HA 0.05 0.16 0.91 -0.75 4.32 4.69 3i6gA1 LYS 121 HB2 0.05 0.10 0.05 -0.04 1.87 2.04 3i6gA1 LYS 121 HB3 0.08 0.04 0.01 -0.04 1.79 1.88 3i6gA1 LYS 121 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 3i6gA1 LYS 121 HG3 0.01 0.05 -0.20 -0.04 1.46 1.27 3i6gA1 LYS 121 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 3i6gA1 LYS 121 HD3 -0.02 0.08 -0.00 -0.04 1.68 1.70 3i6gA1 LYS 121 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 3i6gA1 LYS 121 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 3i6gA1 ASP 122 H 0.09 0.14 0.12 -0.55 8.40 8.21 3i6gA1 ASP 122 HA 0.16 0.07 0.52 -0.75 4.63 4.63 3i6gA1 ASP 122 HB2 0.09 0.00 0.11 -0.04 2.71 2.88 3i6gA1 ASP 122 HB3 0.12 0.01 -0.09 -0.04 2.70 2.69 3i6gA1 TYR 123 H 0.30 0.58 0.46 -0.55 8.29 9.08 3i6gA1 TYR 123 HA 0.12 0.12 0.96 -0.75 4.56 5.00 3i6gA1 TYR 123 HB2 0.20 -0.03 0.00 -0.04 3.06 3.19 3i6gA1 TYR 123 HB3 0.18 0.01 -0.03 -0.04 2.98 3.11 3i6gA1 TYR 123 HD2 0.07 0.04 -0.03 -0.04 7.15 7.19 3i6gA1 TYR 123 HE2 -0.13 -0.01 -0.10 -0.04 6.85 6.57 3i6gA1 ILE 124 H 0.31 0.39 0.37 -0.55 8.25 8.78 3i6gA1 ILE 124 HA 0.02 0.36 0.82 -0.75 4.18 4.63 3i6gA1 ILE 124 HB -0.50 0.00 -0.12 -0.04 1.89 1.23 3i6gA1 ILE 124 HG12 0.24 -0.00 -0.13 -0.04 1.49 1.56 3i6gA1 ILE 124 HG13 -0.03 0.11 -0.09 -0.04 1.21 1.16 3i6gA1 ILE 124 HG23 -0.12 -0.01 -0.07 -0.04 0.93 0.69 3i6gA1 ILE 124 HD13 -0.77 -0.00 -0.13 -0.04 0.88 -0.06 3i6gA1 ALA 125 H 0.32 0.47 0.34 -0.55 8.40 8.98 3i6gA1 ALA 125 HA 0.50 0.21 1.06 -0.75 4.34 5.35 3i6gA1 ALA 125 HB3 0.24 0.02 -0.00 -0.04 1.41 1.62 3i6gA1 LEU 126 H 0.44 0.63 0.35 -0.55 8.37 9.25 3i6gA1 LEU 126 HA -0.40 0.09 0.79 -0.75 4.35 4.07 3i6gA1 LEU 126 HB2 -0.05 0.03 0.18 -0.04 1.64 1.75 3i6gA1 LEU 126 HB3 0.06 -0.07 0.16 -0.04 1.64 1.75 3i6gA1 LEU 126 HG -0.28 0.10 -0.05 -0.04 1.64 1.37 3i6gA1 LEU 126 HD13 -1.34 0.05 -0.12 -0.04 0.93 -0.51 3i6gA1 LEU 126 HD23 -0.15 0.01 -0.08 -0.04 0.89 0.63 3i6gA1 LYS 127 H -0.17 0.61 0.35 -0.55 8.42 8.65 3i6gA1 LYS 127 HA 0.02 0.14 0.48 -0.75 4.32 4.21 3i6gA1 LYS 127 HB2 -0.07 -0.10 0.05 -0.04 1.87 1.71 3i6gA1 LYS 127 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 3i6gA1 LYS 127 HG2 0.04 0.05 -0.08 -0.04 1.46 1.43 3i6gA1 LYS 127 HG3 0.02 -0.01 -0.31 -0.04 1.46 1.12 3i6gA1 LYS 127 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.53 3i6gA1 LYS 127 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 3i6gA1 LYS 127 HE2 0.05 0.01 -0.12 -0.04 2.99 2.89 3i6gA1 LYS 127 HE3 0.05 0.04 -0.25 -0.04 2.99 2.79 3i6gA1 GLU 128 H -0.01 0.15 0.17 -0.55 8.60 8.37 3i6gA1 GLU 128 HA -0.06 0.20 0.37 -0.75 4.29 4.05 3i6gA1 GLU 128 HB2 -0.02 0.03 0.15 -0.04 2.09 2.21 3i6gA1 GLU 128 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 3i6gA1 GLU 128 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.20 3i6gA1 GLU 128 HG3 -0.07 0.02 0.16 -0.04 2.34 2.41 3i6gA1 ASP 129 H -0.04 0.01 -0.22 -0.55 8.40 7.60 3i6gA1 ASP 129 HA -0.01 0.19 0.47 -0.75 4.63 4.52 3i6gA1 ASP 129 HB2 -0.03 0.08 0.09 -0.04 2.71 2.82 3i6gA1 ASP 129 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 3i6gA1 LEU 130 H -0.08 0.50 -0.61 -0.55 8.37 7.63 3i6gA1 LEU 130 HA -0.17 0.05 0.23 -0.75 4.35 3.71 3i6gA1 LEU 130 HB2 -0.07 0.17 -0.03 -0.04 1.64 1.68 3i6gA1 LEU 130 HB3 -0.09 -0.09 0.17 -0.04 1.64 1.59 3i6gA1 LEU 130 HG 0.03 0.20 -0.19 -0.04 1.64 1.63 3i6gA1 LEU 130 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 3i6gA1 LEU 130 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 3i6gA1 ARG 131 H -0.15 -0.14 -0.36 -0.55 8.46 7.25 3i6gA1 ARG 131 HA -0.14 0.19 0.84 -0.75 4.34 4.47 3i6gA1 ARG 131 HB2 -0.07 -0.07 -0.12 -0.04 1.90 1.60 3i6gA1 ARG 131 HB3 -0.05 -0.02 0.04 -0.04 1.80 1.72 3i6gA1 ARG 131 HG2 -0.05 -0.01 -0.08 -0.04 1.67 1.49 3i6gA1 ARG 131 HG3 -0.07 0.32 -0.37 -0.04 1.67 1.52 3i6gA1 ARG 131 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 3i6gA1 ARG 131 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 3i6gA1 SER 132 H -0.25 -0.00 0.11 -0.55 8.46 7.77 3i6gA1 SER 132 HA -0.14 0.23 0.80 -0.75 4.49 4.62 3i6gA1 SER 132 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 3i6gA1 SER 132 HB3 -0.02 0.13 -0.10 -0.04 3.93 3.89 3i6gA1 TRP 133 H 0.20 0.25 0.19 -0.55 7.97 8.06 3i6gA1 TRP 133 HA 0.09 0.26 1.10 -0.75 4.62 5.32 3i6gA1 TRP 133 HB2 0.02 -0.01 0.04 -0.04 3.23 3.24 3i6gA1 TRP 133 HB3 0.05 0.03 -0.10 -0.04 3.23 3.17 3i6gA1 TRP 133 HD1 0.09 0.04 -0.07 -0.04 7.22 7.24 3i6gA1 TRP 133 HE1 0.15 -0.05 -0.19 -0.04 10.20 10.06 3i6gA1 TRP 133 HE3 0.27 0.04 -0.47 -0.04 7.59 7.39 3i6gA1 TRP 133 HZ2 -0.01 -0.07 -0.21 -0.04 7.44 7.10 3i6gA1 TRP 133 HZ3 0.60 0.08 -0.13 -0.04 7.13 7.64 3i6gA1 TRP 133 HH2 0.01 0.03 -0.13 -0.04 7.19 7.07 3i6gA1 THR 134 H 0.29 0.74 0.34 -0.55 8.28 9.10 3i6gA1 THR 134 HA 0.10 0.18 0.98 -0.75 4.39 4.89 3i6gA1 THR 134 HB 0.13 -0.02 0.15 -0.04 4.32 4.54 3i6gA1 THR 134 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 3i6gA1 ALA 135 H 0.01 0.22 0.08 -0.55 8.40 8.17 3i6gA1 ALA 135 HA -0.14 0.22 0.99 -0.75 4.34 4.65 3i6gA1 ALA 135 HB3 -0.21 -0.03 -0.10 -0.04 1.41 1.03 3i6gA1 ALA 136 H -0.15 0.56 0.27 -0.55 8.40 8.53 3i6gA1 ALA 136 HA 0.01 0.07 0.27 -0.75 4.34 3.94 3i6gA1 ALA 136 HB3 0.04 -0.04 0.03 -0.04 1.41 1.40 3i6gA1 ASP 137 H -0.10 0.02 0.03 -0.55 8.40 7.80 3i6gA1 ASP 137 HA -0.00 0.27 0.72 -0.75 4.63 4.87 3i6gA1 ASP 137 HB2 0.07 -0.08 0.21 -0.04 2.71 2.86 3i6gA1 ASP 137 HB3 0.08 0.20 -0.13 -0.04 2.70 2.80 3i6gA1 MET 138 H -0.01 0.24 0.17 -0.55 8.47 8.32 3i6gA1 MET 138 HA -0.09 0.11 0.40 -0.75 4.52 4.19 3i6gA1 MET 138 HB2 -0.04 0.01 0.17 -0.04 2.15 2.25 3i6gA1 MET 138 HB3 -0.08 0.07 0.02 -0.04 2.03 2.00 3i6gA1 MET 138 HG2 -0.02 0.01 0.08 -0.04 2.63 2.66 3i6gA1 MET 138 HG3 -0.03 0.06 0.05 -0.04 2.56 2.61 3i6gA1 MET 138 HE3 -0.05 -0.01 0.07 -0.04 2.10 2.07 3i6gA1 ALA 139 H -0.08 0.12 -0.08 -0.55 8.40 7.81 3i6gA1 ALA 139 HA -0.35 0.16 0.50 -0.75 4.34 3.89 3i6gA1 ALA 139 HB3 -0.35 0.04 0.03 -0.04 1.41 1.08 3i6gA1 ALA 140 H -0.17 0.07 -0.27 -0.55 8.40 7.48 3i6gA1 ALA 140 HA -0.71 0.06 0.35 -0.75 4.34 3.29 3i6gA1 ALA 140 HB3 -0.61 0.03 0.17 -0.04 1.41 0.95 3i6gA1 GLN 141 H -0.26 0.35 -0.44 -0.55 8.47 7.58 3i6gA1 GLN 141 HA -0.43 -0.03 0.43 -0.75 4.36 3.57 3i6gA1 GLN 141 HB2 -0.19 0.32 0.17 -0.04 2.15 2.41 3i6gA1 GLN 141 HB3 -0.29 -0.03 0.03 -0.04 2.02 1.69 3i6gA1 GLN 141 HG2 -0.16 0.16 -0.01 -0.04 2.40 2.36 3i6gA1 GLN 141 HG3 -0.09 -0.01 0.00 -0.04 2.39 2.26 3i6gA1 GLN 141 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.87 3i6gA1 GLN 141 HE22 -0.07 0.08 -0.08 -0.04 7.69 7.58 3i6gA1 THR 142 H -0.34 0.46 -0.23 -0.55 8.28 7.61 3i6gA1 THR 142 HA -0.17 0.03 0.41 -0.75 4.39 3.91 3i6gA1 THR 142 HB -0.59 0.08 0.11 -0.04 4.32 3.88 3i6gA1 THR 142 HG23 -0.26 -0.01 -0.01 -0.04 1.22 0.90 3i6gA1 THR 143 H -0.35 0.27 -0.23 -0.55 8.28 7.41 3i6gA1 THR 143 HA -0.47 0.07 0.45 -0.75 4.39 3.69 3i6gA1 THR 143 HB -0.69 0.13 0.12 -0.04 4.32 3.84 3i6gA1 THR 143 HG23 -1.82 -0.01 -0.13 -0.04 1.22 -0.79 3i6gA1 LYS 144 H -0.58 0.56 -0.06 -0.55 8.42 7.79 3i6gA1 LYS 144 HA -0.63 -0.03 0.35 -0.75 4.32 3.25 3i6gA1 LYS 144 HB2 -0.36 -0.01 0.05 -0.04 1.87 1.51 3i6gA1 LYS 144 HB3 -0.55 0.18 0.22 -0.04 1.79 1.59 3i6gA1 LYS 144 HG2 -0.10 0.03 -0.17 -0.04 1.46 1.18 3i6gA1 LYS 144 HG3 0.02 -0.10 -0.01 -0.04 1.46 1.33 3i6gA1 LYS 144 HD2 -0.02 -0.08 -0.12 -0.04 1.69 1.43 3i6gA1 LYS 144 HD3 -0.15 0.02 0.00 -0.04 1.68 1.52 3i6gA1 LYS 144 HE2 0.20 -0.11 0.09 -0.04 2.99 3.13 3i6gA1 LYS 144 HE3 0.07 0.06 0.08 -0.04 2.99 3.16 3i6gA1 HIS 145 H -0.45 0.68 -0.12 -0.55 8.41 7.97 3i6gA1 HIS 145 HA -0.05 0.00 0.37 -0.75 4.63 4.21 3i6gA1 HIS 145 HB2 -0.11 0.11 0.12 -0.04 3.26 3.34 3i6gA1 HIS 145 HB3 -0.06 -0.03 0.06 -0.04 3.20 3.13 3i6gA1 HIS 145 HD2 -0.11 -0.03 -0.09 -0.04 6.97 6.70 3i6gA1 HIS 145 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 3i6gA1 LYS 146 H -0.13 0.41 -0.30 -0.55 8.42 7.85 3i6gA1 LYS 146 HA 0.05 0.04 0.50 -0.75 4.32 4.17 3i6gA1 LYS 146 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 3i6gA1 LYS 146 HB3 -0.17 0.14 0.23 -0.04 1.79 1.95 3i6gA1 LYS 146 HG2 0.28 -0.02 -0.19 -0.04 1.46 1.49 3i6gA1 LYS 146 HG3 0.11 -0.04 0.02 -0.04 1.46 1.51 3i6gA1 LYS 146 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 3i6gA1 LYS 146 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 3i6gA1 LYS 146 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 3i6gA1 LYS 146 HE3 0.21 -0.02 -0.05 -0.04 2.99 3.09 3i6gA1 TRP 147 H -0.06 0.53 -0.17 -0.55 7.97 7.72 3i6gA1 TRP 147 HA -0.09 0.07 0.50 -0.75 4.62 4.34 3i6gA1 TRP 147 HB2 -0.69 0.12 0.10 -0.04 3.23 2.72 3i6gA1 TRP 147 HB3 -0.38 -0.15 -0.01 -0.04 3.23 2.66 3i6gA1 TRP 147 HD1 -0.15 -0.02 -0.34 -0.04 7.22 6.66 3i6gA1 TRP 147 HE1 -0.16 0.01 -0.07 -0.04 10.20 9.94 3i6gA1 TRP 147 HE3 -2.61 -0.04 -0.14 -0.04 7.59 4.77 3i6gA1 TRP 147 HZ2 -0.32 0.02 -0.07 -0.04 7.44 7.02 3i6gA1 TRP 147 HZ3 -0.49 -0.01 -0.15 -0.04 7.13 6.44 3i6gA1 TRP 147 HH2 -1.22 0.00 -0.10 -0.04 7.19 5.84 3i6gA1 GLU 148 H 0.11 0.55 -0.09 -0.55 8.60 8.61 3i6gA1 GLU 148 HA 0.15 -0.02 0.65 -0.75 4.29 4.31 3i6gA1 GLU 148 HB2 0.10 0.12 0.19 -0.04 2.09 2.46 3i6gA1 GLU 148 HB3 0.05 -0.00 0.05 -0.04 1.99 2.05 3i6gA1 GLU 148 HG2 0.25 -0.05 0.06 -0.04 2.34 2.57 3i6gA1 GLU 148 HG3 0.24 0.11 0.06 -0.04 2.34 2.71 3i6gA1 ALA 149 H 0.08 0.48 -0.15 -0.55 8.40 8.26 3i6gA1 ALA 149 HA 0.04 0.04 0.40 -0.75 4.34 4.06 3i6gA1 ALA 149 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 3i6gA1 ALA 150 H 0.12 0.22 -0.41 -0.55 8.40 7.78 3i6gA1 ALA 150 HA 0.14 0.16 0.69 -0.75 4.34 4.57 3i6gA1 ALA 150 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 3i6gA1 HIS 151 H 0.05 0.35 -0.60 -0.55 8.41 7.66 3i6gA1 HIS 151 HA 0.10 0.01 0.36 -0.75 4.63 4.35 3i6gA1 HIS 151 HB2 0.02 0.15 -0.20 -0.04 3.26 3.19 3i6gA1 HIS 151 HB3 0.03 -0.13 0.20 -0.04 3.20 3.26 3i6gA1 HIS 151 HD2 0.03 -0.07 0.04 -0.04 6.97 6.93 3i6gA1 HIS 151 HE1 0.03 -0.01 0.03 -0.04 7.75 7.75 3i6gA1 VAL 152 H 0.16 0.63 -0.01 -0.55 8.24 8.47 3i6gA1 VAL 152 HA -0.03 0.14 0.38 -0.75 4.13 3.87 3i6gA1 VAL 152 HB 0.16 -0.02 0.07 -0.04 2.12 2.29 3i6gA1 VAL 152 HG13 -0.37 -0.01 -0.15 -0.04 0.97 0.40 3i6gA1 VAL 152 HG23 -0.36 0.02 -0.02 -0.04 0.95 0.55 3i6gA1 ALA 153 H 0.31 0.17 -0.11 -0.55 8.40 8.23 3i6gA1 ALA 153 HA -0.04 0.02 0.22 -0.75 4.34 3.79 3i6gA1 ALA 153 HB3 -0.16 0.04 -0.12 -0.04 1.41 1.13 3i6gA1 GLU 154 H 0.06 0.12 -0.30 -0.55 8.60 7.93 3i6gA1 GLU 154 HA -0.01 0.09 0.44 -0.75 4.29 4.05 3i6gA1 GLU 154 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 3i6gA1 GLU 154 HB3 0.08 0.17 0.10 -0.04 1.99 2.30 3i6gA1 GLU 154 HG2 0.01 -0.00 -0.24 -0.04 2.34 2.06 3i6gA1 GLU 154 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3i6gA1 GLN 155 H 0.01 0.34 -0.20 -0.55 8.47 8.07 3i6gA1 GLN 155 HA -0.01 0.03 0.45 -0.75 4.36 4.08 3i6gA1 GLN 155 HB2 -0.06 0.10 0.15 -0.04 2.15 2.29 3i6gA1 GLN 155 HB3 -0.05 -0.06 0.05 -0.04 2.02 1.93 3i6gA1 GLN 155 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 3i6gA1 GLN 155 HG3 0.01 0.04 0.11 -0.04 2.39 2.51 3i6gA1 GLN 155 HE21 -0.06 -0.00 -0.00 -0.04 6.97 6.87 3i6gA1 GLN 155 HE22 -0.06 -0.06 0.01 -0.04 7.69 7.53 3i6gA1 LEU 156 H -0.06 0.59 -0.03 -0.55 8.37 8.32 3i6gA1 LEU 156 HA -0.08 0.01 0.51 -0.75 4.35 4.03 3i6gA1 LEU 156 HB2 -0.12 0.11 0.12 -0.04 1.64 1.71 3i6gA1 LEU 156 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.38 3i6gA1 LEU 156 HG -0.18 0.15 -0.05 -0.04 1.64 1.52 3i6gA1 LEU 156 HD13 -0.39 -0.02 -0.09 -0.04 0.93 0.38 3i6gA1 LEU 156 HD23 -0.42 -0.01 -0.03 -0.04 0.89 0.39 3i6gA1 ARG 157 H -0.06 0.74 -0.07 -0.55 8.46 8.52 3i6gA1 ARG 157 HA -0.05 -0.05 0.38 -0.75 4.34 3.87 3i6gA1 ARG 157 HB2 -0.08 0.26 0.22 -0.04 1.90 2.26 3i6gA1 ARG 157 HB3 -0.06 0.10 0.19 -0.04 1.80 1.99 3i6gA1 ARG 157 HG2 -0.13 -0.09 -0.18 -0.04 1.67 1.23 3i6gA1 ARG 157 HG3 -0.11 -0.03 0.04 -0.04 1.67 1.52 3i6gA1 ARG 157 HD2 -0.07 -0.05 -0.03 -0.04 3.22 3.03 3i6gA1 ARG 157 HD3 -0.09 -0.01 -0.03 -0.04 3.22 3.06 3i6gA1 ALA 158 H -0.02 0.47 -0.18 -0.55 8.40 8.12 3i6gA1 ALA 158 HA -0.06 0.02 0.38 -0.75 4.34 3.93 3i6gA1 ALA 158 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3i6gA1 TYR 159 H 0.12 0.44 -0.22 -0.55 8.29 8.08 3i6gA1 TYR 159 HA 0.03 -0.10 0.56 -0.75 4.56 4.29 3i6gA1 TYR 159 HB2 0.00 0.01 0.13 -0.04 3.06 3.17 3i6gA1 TYR 159 HB3 -0.04 0.19 0.24 -0.04 2.98 3.33 3i6gA1 TYR 159 HD2 0.08 0.04 -0.04 -0.04 7.15 7.19 3i6gA1 TYR 159 HE2 0.34 0.01 -0.08 -0.04 6.85 7.08 3i6gA1 LEU 160 H 0.11 0.73 0.03 -0.55 8.37 8.69 3i6gA1 LEU 160 HA -0.00 -0.05 0.31 -0.75 4.35 3.85 3i6gA1 LEU 160 HB2 0.05 0.08 0.11 -0.04 1.64 1.85 3i6gA1 LEU 160 HB3 0.21 -0.05 0.04 -0.04 1.64 1.81 3i6gA1 LEU 160 HG 0.21 0.18 0.04 -0.04 1.64 2.02 3i6gA1 LEU 160 HD13 0.13 -0.04 -0.15 -0.04 0.93 0.83 3i6gA1 LEU 160 HD23 0.40 0.01 0.08 -0.04 0.89 1.34 3i6gA1 GLU 161 H -0.17 0.68 -0.10 -0.55 8.60 8.47 3i6gA1 GLU 161 HA -0.64 0.06 0.52 -0.75 4.29 3.48 3i6gA1 GLU 161 HB2 -0.33 0.08 0.04 -0.04 2.09 1.84 3i6gA1 GLU 161 HB3 -0.61 -0.04 0.06 -0.04 1.99 1.35 3i6gA1 GLU 161 HG2 -1.91 -0.04 -0.07 -0.04 2.34 0.28 3i6gA1 GLU 161 HG3 -0.46 0.02 0.02 -0.04 2.34 1.88 3i6gA1 GLY 162 H -0.13 0.28 -0.34 -0.55 8.43 7.69 3i6gA1 GLY 162 HA2 -0.08 0.19 0.92 -0.51 4.01 4.53 3i6gA1 GLY 162 HA3 -0.08 0.05 0.38 -0.51 4.01 3.85 3i6gA1 THR 163 H -0.09 0.25 0.25 -0.55 8.28 8.15 3i6gA1 THR 163 HA -0.14 0.03 0.38 -0.75 4.39 3.90 3i6gA1 THR 163 HB -0.10 0.03 0.17 -0.04 4.32 4.39 3i6gA1 THR 163 HG23 0.24 -0.01 -0.02 -0.04 1.22 1.39 3i6gA1 CYS 164 H -0.45 0.81 0.01 -0.55 8.50 8.32 3i6gA1 CYS 164 HA 0.10 -0.03 0.35 -0.75 4.58 4.25 3i6gA1 CYS 164 HB2 -0.64 -0.05 -0.01 -0.04 2.97 2.24 3i6gA1 CYS 164 HB3 -0.10 0.29 0.12 -0.04 2.97 3.25 3i6gA1 VAL 165 H -0.02 0.24 -0.48 -0.55 8.24 7.43 3i6gA1 VAL 165 HA 0.05 -0.01 0.37 -0.75 4.13 3.79 3i6gA1 VAL 165 HB 0.02 0.21 0.04 -0.04 2.12 2.35 3i6gA1 VAL 165 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.89 3i6gA1 VAL 165 HG23 0.22 0.02 -0.02 -0.04 0.95 1.13 3i6gA1 GLU 166 H -0.10 0.53 -0.08 -0.55 8.60 8.40 3i6gA1 GLU 166 HA -0.12 0.03 0.43 -0.75 4.29 3.88 3i6gA1 GLU 166 HB2 -0.35 0.12 0.21 -0.04 2.09 2.02 3i6gA1 GLU 166 HB3 -0.38 -0.06 0.01 -0.04 1.99 1.52 3i6gA1 GLU 166 HG2 -0.14 -0.02 0.03 -0.04 2.34 2.17 3i6gA1 GLU 166 HG3 -0.12 0.15 0.01 -0.04 2.34 2.35 3i6gA1 TRP 167 H -0.09 0.58 -0.10 -0.55 7.97 7.82 3i6gA1 TRP 167 HA -0.41 -0.01 0.40 -0.75 4.62 3.84 3i6gA1 TRP 167 HB2 -0.05 0.13 0.13 -0.04 3.23 3.40 3i6gA1 TRP 167 HB3 -0.46 -0.05 -0.04 -0.04 3.23 2.64 3i6gA1 TRP 167 HD1 0.12 0.00 -0.17 -0.04 7.22 7.13 3i6gA1 TRP 167 HE1 0.19 -0.03 -0.06 -0.04 10.20 10.25 3i6gA1 TRP 167 HE3 -0.49 -0.02 0.01 -0.04 7.59 7.06 3i6gA1 TRP 167 HZ2 0.13 -0.01 -0.04 -0.04 7.44 7.48 3i6gA1 TRP 167 HZ3 0.10 -0.00 -0.03 -0.04 7.13 7.16 3i6gA1 TRP 167 HH2 0.25 -0.03 -0.03 -0.04 7.19 7.34 3i6gA1 LEU 168 H 0.04 0.54 -0.13 -0.55 8.37 8.27 3i6gA1 LEU 168 HA -0.02 -0.04 0.32 -0.75 4.35 3.87 3i6gA1 LEU 168 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 3i6gA1 LEU 168 HB3 -0.06 0.14 0.08 -0.04 1.64 1.76 3i6gA1 LEU 168 HG -0.30 0.04 -0.24 -0.04 1.64 1.09 3i6gA1 LEU 168 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 3i6gA1 LEU 168 HD23 -0.03 -0.03 -0.31 -0.04 0.89 0.48 3i6gA1 ARG 169 H -0.11 0.59 -0.20 -0.55 8.46 8.19 3i6gA1 ARG 169 HA -0.33 0.03 0.41 -0.75 4.34 3.69 3i6gA1 ARG 169 HB2 -0.02 0.10 0.18 -0.04 1.90 2.13 3i6gA1 ARG 169 HB3 0.16 -0.06 0.01 -0.04 1.80 1.88 3i6gA1 ARG 169 HG2 0.31 -0.01 0.06 -0.04 1.67 1.99 3i6gA1 ARG 169 HG3 0.01 0.08 0.08 -0.04 1.67 1.81 3i6gA1 ARG 169 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 3i6gA1 ARG 169 HD3 0.11 -0.07 0.01 -0.04 3.22 3.23 3i6gA1 ARG 170 H -0.14 0.58 -0.02 -0.55 8.46 8.33 3i6gA1 ARG 170 HA -0.01 0.00 0.46 -0.75 4.34 4.04 3i6gA1 ARG 170 HB2 -0.13 -0.00 0.12 -0.04 1.90 1.84 3i6gA1 ARG 170 HB3 -0.18 0.09 0.18 -0.04 1.80 1.85 3i6gA1 ARG 170 HG2 0.11 -0.01 -0.26 -0.04 1.67 1.48 3i6gA1 ARG 170 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 3i6gA1 ARG 170 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 3i6gA1 ARG 170 HD3 0.25 -0.00 -0.03 -0.04 3.22 3.39 3i6gA1 TYR 171 H -0.21 0.77 -0.12 -0.55 8.29 8.18 3i6gA1 TYR 171 HA -0.08 -0.00 0.47 -0.75 4.56 4.20 3i6gA1 TYR 171 HB2 -0.27 0.12 0.11 -0.04 3.06 2.99 3i6gA1 TYR 171 HB3 -0.51 -0.08 -0.02 -0.04 2.98 2.32 3i6gA1 TYR 171 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.98 3i6gA1 TYR 171 HE2 0.07 -0.03 -0.08 -0.04 6.85 6.77 3i6gA1 LEU 172 H -0.30 0.66 -0.09 -0.55 8.37 8.09 3i6gA1 LEU 172 HA -0.51 -0.03 0.35 -0.75 4.35 3.40 3i6gA1 LEU 172 HB2 -0.95 0.12 0.17 -0.04 1.64 0.94 3i6gA1 LEU 172 HB3 -0.85 -0.01 -0.02 -0.04 1.64 0.72 3i6gA1 LEU 172 HG -0.59 0.04 0.05 -0.04 1.64 1.10 3i6gA1 LEU 172 HD13 -1.46 -0.02 -0.13 -0.04 0.93 -0.72 3i6gA1 LEU 172 HD23 -0.78 -0.02 -0.07 -0.04 0.89 -0.02 3i6gA1 GLU 173 H -0.04 0.45 -0.25 -0.55 8.60 8.22 3i6gA1 GLU 173 HA 0.12 0.08 0.56 -0.75 4.29 4.29 3i6gA1 GLU 173 HB2 0.08 -0.05 0.03 -0.04 2.09 2.11 3i6gA1 GLU 173 HB3 0.23 0.00 0.06 -0.04 1.99 2.25 3i6gA1 GLU 173 HG2 0.05 0.19 0.26 -0.04 2.34 2.79 3i6gA1 GLU 173 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 3i6gA1 ASN 174 H -0.01 0.50 -0.05 -0.55 8.53 8.42 3i6gA1 ASN 174 HA 0.06 0.03 0.54 -0.75 4.76 4.63 3i6gA1 ASN 174 HB2 0.16 0.05 0.19 -0.04 2.88 3.24 3i6gA1 ASN 174 HB3 0.21 0.00 0.12 -0.04 2.79 3.08 3i6gA1 ASN 174 HD21 0.11 -0.09 0.01 -0.04 7.03 7.02 3i6gA1 ASN 174 HD22 0.20 -0.01 0.01 -0.04 7.74 7.90 3i6gA1 GLY 175 H -0.38 0.60 -0.22 -0.55 8.43 7.89 3i6gA1 GLY 175 HA2 -0.60 -0.12 0.35 -0.51 4.01 3.13 3i6gA1 GLY 175 HA3 -0.88 0.04 0.27 -0.51 4.01 2.93 3i6gA1 LYS 176 H -0.13 0.46 -0.22 -0.55 8.42 7.97 3i6gA1 LYS 176 HA -0.00 0.09 0.33 -0.75 4.32 3.97 3i6gA1 LYS 176 HB2 0.00 0.21 -0.26 -0.04 1.87 1.79 3i6gA1 LYS 176 HB3 0.01 -0.30 0.19 -0.04 1.79 1.65 3i6gA1 LYS 176 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 3i6gA1 LYS 176 HG3 0.02 -0.08 0.05 -0.04 1.46 1.41 3i6gA1 LYS 176 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 3i6gA1 LYS 176 HD3 0.02 0.16 0.10 -0.04 1.68 1.92 3i6gA1 LYS 176 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3i6gA1 LYS 176 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 3i6gA1 GLU 177 H 0.01 0.12 0.23 -0.55 8.60 8.41 3i6gA1 GLU 177 HA 0.02 0.11 0.33 -0.75 4.29 3.99 3i6gA1 GLU 177 HB2 0.02 -0.02 0.21 -0.04 2.09 2.26 3i6gA1 GLU 177 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 3i6gA1 GLU 177 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 3i6gA1 GLU 177 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 3i6gA1 THR 178 H 0.01 0.14 0.03 -0.55 8.28 7.92 3i6gA1 THR 178 HA -0.02 0.06 0.34 -0.75 4.39 4.01 3i6gA1 THR 178 HB 0.01 0.03 0.01 -0.04 4.32 4.33 3i6gA1 THR 178 HG23 0.04 -0.01 0.08 -0.04 1.22 1.29 3i6gA1 LEU 179 H -0.14 0.14 -0.29 -0.55 8.37 7.54 3i6gA1 LEU 179 HA -0.05 0.01 0.21 -0.75 4.35 3.76 3i6gA1 LEU 179 HB2 -0.39 -0.02 -0.07 -0.04 1.64 1.12 3i6gA1 LEU 179 HB3 -0.31 0.05 -0.12 -0.04 1.64 1.23 3i6gA1 LEU 179 HG -0.94 -0.07 0.02 -0.04 1.64 0.60 3i6gA1 LEU 179 HD13 -1.17 0.01 -0.10 -0.04 0.93 -0.36 3i6gA1 LEU 179 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 3i6gA1 GLN 180 H -0.02 0.39 -0.33 -0.55 8.47 7.96 3i6gA1 GLN 180 HA 0.15 0.08 0.41 -0.75 4.36 4.24 3i6gA1 GLN 180 HB2 0.08 0.08 0.03 -0.04 2.15 2.29 3i6gA1 GLN 180 HB3 0.17 -0.03 0.10 -0.04 2.02 2.22 3i6gA1 GLN 180 HG2 0.04 -0.04 -0.04 -0.04 2.40 2.32 3i6gA1 GLN 180 HG3 -0.05 -0.06 -0.02 -0.04 2.39 2.22 3i6gA1 GLN 180 HE21 0.14 -0.07 -0.03 -0.04 6.97 6.97 3i6gA1 GLN 180 HE22 0.24 0.03 -0.01 -0.04 7.69 7.91 3i6gA1 ARG 181 H 0.06 0.33 -0.44 -0.55 8.46 7.86 3i6gA1 ARG 181 HA 0.11 -0.02 0.33 -0.75 4.34 4.00 3i6gA1 ARG 181 HB2 0.07 -0.09 0.04 -0.04 1.90 1.87 3i6gA1 ARG 181 HB3 0.03 0.15 0.15 -0.04 1.80 2.08 3i6gA1 ARG 181 HG2 -0.08 0.19 0.01 -0.04 1.67 1.75 3i6gA1 ARG 181 HG3 0.10 -0.10 -0.48 -0.04 1.67 1.14 3i6gA1 ARG 181 HD2 -0.01 -0.06 -0.09 -0.04 3.22 3.02 3i6gA1 ARG 181 HD3 -0.07 -0.04 0.03 -0.04 3.22 3.10 3i6gA1 THR 182 H 0.14 0.19 0.21 -0.55 8.28 8.26 3i6gA1 THR 182 HA 0.34 0.24 0.57 -0.75 4.39 4.78 3i6gA1 THR 182 HB 0.22 -0.06 0.01 -0.04 4.32 4.45 3i6gA1 THR 182 HG23 0.13 0.03 -0.09 -0.04 1.22 1.24 3i6gA1 ASP 183 H 0.36 0.56 0.25 -0.55 8.40 9.02 3i6gA1 ASP 183 HA 0.13 0.12 1.01 -0.75 4.63 5.13 3i6gA1 ASP 183 HB2 0.22 -0.15 0.14 -0.04 2.71 2.88 3i6gA1 ASP 183 HB3 0.12 0.23 0.11 -0.04 2.70 3.12 3i6gA1 ALA 184 H 0.09 0.15 0.11 -0.55 8.40 8.21 3i6gA1 ALA 184 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 3i6gA1 ALA 184 HB3 0.05 0.06 -0.03 -0.04 1.41 1.45 3i6gA1 PRO 185 HA 0.17 0.29 0.36 -0.51 4.44 4.75 3i6gA1 PRO 185 HB2 -0.03 -0.03 -0.07 -0.04 2.28 2.11 3i6gA1 PRO 185 HB3 -0.04 -0.04 -0.05 -0.04 2.02 1.85 3i6gA1 PRO 185 HG2 -0.21 -0.03 -0.08 -0.04 2.03 1.67 3i6gA1 PRO 185 HG3 -0.62 0.08 -0.04 -0.04 2.03 1.40 3i6gA1 PRO 185 HD2 -0.07 0.08 0.08 -0.04 3.68 3.72 3i6gA1 PRO 185 HD3 -0.46 0.08 0.14 -0.04 3.65 3.37 3i6gA1 LYS 186 H 0.15 0.61 0.23 -0.55 8.42 8.86 3i6gA1 LYS 186 HA 0.08 0.11 0.82 -0.75 4.32 4.57 3i6gA1 LYS 186 HB2 0.11 -0.08 0.08 -0.04 1.87 1.95 3i6gA1 LYS 186 HB3 0.09 0.00 -0.01 -0.04 1.79 1.83 3i6gA1 LYS 186 HG2 0.05 -0.00 0.01 -0.04 1.46 1.48 3i6gA1 LYS 186 HG3 0.07 0.14 -0.06 -0.04 1.46 1.58 3i6gA1 LYS 186 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 3i6gA1 LYS 186 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 3i6gA1 LYS 186 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3i6gA1 LYS 186 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 3i6gA1 THR 187 H 0.09 0.17 0.12 -0.55 8.28 8.11 3i6gA1 THR 187 HA 0.19 0.34 0.84 -0.75 4.39 5.01 3i6gA1 THR 187 HB 0.07 -0.00 0.09 -0.04 4.32 4.44 3i6gA1 THR 187 HG23 0.03 0.03 -0.12 -0.04 1.22 1.11 3i6gA1 HIS 188 H 0.13 0.46 0.36 -0.55 8.41 8.81 3i6gA1 HIS 188 HA 0.12 0.07 0.26 -0.75 4.63 4.32 3i6gA1 HIS 188 HB2 0.08 -0.03 0.20 -0.04 3.26 3.47 3i6gA1 HIS 188 HB3 0.06 0.19 0.03 -0.04 3.20 3.44 3i6gA1 HIS 188 HD2 0.04 0.12 -0.21 -0.04 6.97 6.88 3i6gA1 HIS 188 HE1 -0.64 -0.01 -0.14 -0.04 7.75 6.91 3i6gA1 MET 189 H 0.34 0.24 0.21 -0.55 8.47 8.71 3i6gA1 MET 189 HA 0.22 0.33 1.14 -0.75 4.52 5.45 3i6gA1 MET 189 HB2 0.27 -0.04 -0.18 -0.04 2.15 2.15 3i6gA1 MET 189 HB3 0.52 -0.01 -0.02 -0.04 2.03 2.48 3i6gA1 MET 189 HG2 0.34 0.08 -0.05 -0.04 2.63 2.95 3i6gA1 MET 189 HG3 0.32 0.09 -0.10 -0.04 2.56 2.83 3i6gA1 MET 189 HE3 0.08 -0.00 -0.20 -0.04 2.10 1.93 3i6gA1 THR 190 H 0.16 0.47 0.36 -0.55 8.28 8.72 3i6gA1 THR 190 HA 0.12 0.24 0.98 -0.75 4.39 4.98 3i6gA1 THR 190 HB -0.23 -0.05 0.08 -0.04 4.32 4.07 3i6gA1 THR 190 HG23 0.23 0.02 -0.16 -0.04 1.22 1.27 3i6gA1 HIS 191 H -0.42 0.19 0.05 -0.55 8.41 7.68 3i6gA1 HIS 191 HA -0.64 0.42 0.83 -0.75 4.63 4.48 3i6gA1 HIS 191 HB2 -2.04 0.08 -0.17 -0.04 3.26 1.09 3i6gA1 HIS 191 HB3 -1.53 -0.01 0.03 -0.04 3.20 1.65 3i6gA1 HIS 191 HD2 -0.66 0.04 -0.17 -0.04 6.97 6.14 3i6gA1 HIS 191 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 3i6gA1 HIS 192 H -0.59 0.27 0.16 -0.55 8.41 7.71 3i6gA1 HIS 192 HA -0.29 0.19 0.97 -0.75 4.63 4.75 3i6gA1 HIS 192 HB2 -0.18 -0.03 0.08 -0.04 3.26 3.09 3i6gA1 HIS 192 HB3 -0.14 0.09 0.08 -0.04 3.20 3.20 3i6gA1 HIS 192 HD2 -0.06 0.11 -0.08 -0.04 6.97 6.89 3i6gA1 HIS 192 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.63 3i6gA1 ALA 193 H -0.26 0.17 0.10 -0.55 8.40 7.87 3i6gA1 ALA 193 HA -0.25 -0.10 0.70 -0.75 4.34 3.93 3i6gA1 ALA 193 HB3 -0.10 0.06 0.09 -0.04 1.41 1.41 3i6gA1 VAL 194 H -0.12 0.12 0.09 -0.55 8.24 7.78 3i6gA1 VAL 194 HA -0.08 0.19 0.80 -0.75 4.13 4.29 3i6gA1 VAL 194 HB -0.06 0.01 -0.01 -0.04 2.12 2.01 3i6gA1 VAL 194 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 3i6gA1 VAL 194 HG23 -0.09 -0.14 -0.11 -0.04 0.95 0.57 3i6gA1 SER 195 H -0.07 -0.02 0.06 -0.55 8.46 7.89 3i6gA1 SER 195 HA -0.08 0.27 0.81 -0.75 4.49 4.74 3i6gA1 SER 195 HB2 -0.08 -0.09 0.18 -0.04 3.95 3.91 3i6gA1 SER 195 HB3 -0.05 0.10 0.06 -0.04 3.93 4.01 3i6gA1 ASP 196 H -0.20 0.15 0.16 -0.55 8.40 7.96 3i6gA1 ASP 196 HA -0.16 0.14 0.38 -0.75 4.63 4.23 3i6gA1 ASP 196 HB2 -0.81 -0.05 0.13 -0.04 2.71 1.94 3i6gA1 ASP 196 HB3 -0.40 0.06 0.06 -0.04 2.70 2.37 3i6gA1 HIS 197 H -0.25 -0.01 -0.18 -0.55 8.41 7.43 3i6gA1 HIS 197 HA -0.00 0.30 0.84 -0.75 4.63 5.01 3i6gA1 HIS 197 HB2 -0.01 -0.01 0.02 -0.04 3.26 3.22 3i6gA1 HIS 197 HB3 -0.00 0.05 0.16 -0.04 3.20 3.36 3i6gA1 HIS 197 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 3i6gA1 HIS 197 HE1 0.00 0.04 -0.03 -0.04 7.75 7.71 3i6gA1 GLU 198 H -0.04 0.30 -0.31 -0.55 8.60 8.00 3i6gA1 GLU 198 HA -0.02 0.23 0.97 -0.75 4.29 4.72 3i6gA1 GLU 198 HB2 -0.04 -0.18 0.01 -0.04 2.09 1.84 3i6gA1 GLU 198 HB3 -0.07 0.03 0.00 -0.04 1.99 1.91 3i6gA1 GLU 198 HG2 -0.01 0.10 -0.17 -0.04 2.34 2.21 3i6gA1 GLU 198 HG3 0.03 -0.08 -0.40 -0.04 2.34 1.85 3i6gA1 ALA 199 H -0.12 0.55 0.30 -0.55 8.40 8.58 3i6gA1 ALA 199 HA -0.19 -0.13 0.75 -0.75 4.34 4.02 3i6gA1 ALA 199 HB3 -0.16 0.05 -0.12 -0.04 1.41 1.14 3i6gA1 THR 200 H -0.30 0.55 0.19 -0.55 8.28 8.17 3i6gA1 THR 200 HA -0.27 0.26 1.09 -0.75 4.39 4.71 3i6gA1 THR 200 HB -0.22 -0.01 0.14 -0.04 4.32 4.19 3i6gA1 THR 200 HG23 -0.20 -0.01 -0.21 -0.04 1.22 0.77 3i6gA1 LEU 201 H -0.40 0.77 0.41 -0.55 8.37 8.60 3i6gA1 LEU 201 HA -0.27 0.34 1.07 -0.75 4.35 4.74 3i6gA1 LEU 201 HB2 -0.79 -0.00 0.19 -0.04 1.64 1.00 3i6gA1 LEU 201 HB3 -0.18 0.01 -0.00 -0.04 1.64 1.42 3i6gA1 LEU 201 HG -0.33 -0.06 -0.19 -0.04 1.64 1.02 3i6gA1 LEU 201 HD13 -0.25 -0.01 0.01 -0.04 0.93 0.64 3i6gA1 LEU 201 HD23 -0.37 0.03 0.04 -0.04 0.89 0.55 3i6gA1 ARG 202 H -0.08 0.41 0.16 -0.55 8.46 8.39 3i6gA1 ARG 202 HA 0.09 0.24 1.05 -0.75 4.34 4.97 3i6gA1 ARG 202 HB2 -0.36 -0.03 -0.13 -0.04 1.90 1.34 3i6gA1 ARG 202 HB3 -0.13 -0.07 0.06 -0.04 1.80 1.62 3i6gA1 ARG 202 HG2 -0.95 0.02 -0.38 -0.04 1.67 0.32 3i6gA1 ARG 202 HG3 -0.68 0.01 -0.23 -0.04 1.67 0.73 3i6gA1 ARG 202 HD2 -0.44 -0.02 -0.12 -0.04 3.22 2.60 3i6gA1 ARG 202 HD3 -2.57 0.02 -0.15 -0.04 3.22 0.48 3i6gA1 CYS 203 H 0.32 0.83 0.32 -0.55 8.50 9.42 3i6gA1 CYS 203 HA 0.10 0.14 0.85 -0.75 4.58 4.92 3i6gA1 CYS 203 HB2 -0.34 -0.02 0.03 -0.04 2.97 2.60 3i6gA1 CYS 203 HB3 -0.18 -0.04 0.17 -0.04 2.97 2.87 3i6gA1 TRP 204 H 0.13 0.71 0.42 -0.55 7.97 8.68 3i6gA1 TRP 204 HA 0.12 0.18 1.00 -0.75 4.62 5.17 3i6gA1 TRP 204 HB2 -0.81 0.06 0.09 -0.04 3.23 2.53 3i6gA1 TRP 204 HB3 -0.06 0.03 -0.09 -0.04 3.23 3.07 3i6gA1 TRP 204 HD1 -0.33 0.08 -0.20 -0.04 7.22 6.72 3i6gA1 TRP 204 HE1 -0.21 -0.06 -0.14 -0.04 10.20 9.75 3i6gA1 TRP 204 HE3 0.24 0.07 -0.09 -0.04 7.59 7.77 3i6gA1 TRP 204 HZ2 -0.20 -0.03 -0.10 -0.04 7.44 7.07 3i6gA1 TRP 204 HZ3 0.30 0.01 -0.12 -0.04 7.13 7.28 3i6gA1 TRP 204 HH2 0.24 0.00 -0.10 -0.04 7.19 7.29 3i6gA1 ALA 205 H 0.33 0.69 0.35 -0.55 8.40 9.23 3i6gA1 ALA 205 HA 0.22 0.18 0.71 -0.75 4.34 4.70 3i6gA1 ALA 205 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.34 3i6gA1 LEU 206 H 0.31 0.43 0.17 -0.55 8.37 8.73 3i6gA1 LEU 206 HA 0.28 0.17 1.09 -0.75 4.35 5.14 3i6gA1 LEU 206 HB2 0.20 0.13 0.07 -0.04 1.64 2.00 3i6gA1 LEU 206 HB3 0.14 -0.05 0.08 -0.04 1.64 1.77 3i6gA1 LEU 206 HG 0.43 -0.05 -0.33 -0.04 1.64 1.64 3i6gA1 LEU 206 HD13 0.09 0.00 -0.10 -0.04 0.93 0.88 3i6gA1 LEU 206 HD23 0.35 0.02 -0.03 -0.04 0.89 1.18 3i6gA1 SER 207 H 0.02 0.14 0.16 -0.55 8.46 8.24 3i6gA1 SER 207 HA -0.02 -0.07 0.32 -0.75 4.49 3.97 3i6gA1 SER 207 HB2 0.08 0.11 -0.10 -0.04 3.95 4.00 3i6gA1 SER 207 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 3i6gA1 PHE 208 H -0.32 0.26 -0.20 -0.55 8.34 7.52 3i6gA1 PHE 208 HA 0.02 0.39 0.83 -0.75 4.62 5.11 3i6gA1 PHE 208 HB2 -0.53 0.09 -0.02 -0.04 3.15 2.65 3i6gA1 PHE 208 HB3 -0.21 -0.07 -0.23 -0.04 3.06 2.52 3i6gA1 PHE 208 HD2 0.14 0.14 -0.40 -0.04 7.28 7.12 3i6gA1 PHE 208 HE2 0.09 0.17 -0.22 -0.04 7.38 7.38 3i6gA1 PHE 208 HZ 0.08 -0.03 -0.43 -0.04 7.32 6.90 3i6gA1 TYR 209 H 0.40 0.58 0.30 -0.55 8.29 9.02 3i6gA1 TYR 209 HA 0.42 -0.06 0.35 -0.75 4.56 4.51 3i6gA1 TYR 209 HB2 0.18 0.10 -0.08 -0.04 3.06 3.22 3i6gA1 TYR 209 HB3 0.18 -0.07 -0.01 -0.04 2.98 3.03 3i6gA1 TYR 209 HD2 0.25 0.12 -0.12 -0.04 7.15 7.37 3i6gA1 TYR 209 HE2 0.23 0.13 -0.03 -0.04 6.85 7.13 3i6gA1 PRO 210 HA -1.30 0.12 0.33 -0.51 4.44 3.09 3i6gA1 PRO 210 HB2 -0.26 -0.13 0.02 -0.04 2.28 1.88 3i6gA1 PRO 210 HB3 -0.49 -0.03 0.16 -0.04 2.02 1.62 3i6gA1 PRO 210 HG2 -0.16 0.02 0.10 -0.04 2.03 1.95 3i6gA1 PRO 210 HG3 -0.16 0.18 0.12 -0.04 2.03 2.13 3i6gA1 PRO 210 HD2 -0.16 -0.01 0.18 -0.04 3.68 3.64 3i6gA1 PRO 210 HD3 0.09 0.28 0.56 -0.04 3.65 4.54 3i6gA1 ALA 211 H -0.42 0.11 0.09 -0.55 8.40 7.62 3i6gA1 ALA 211 HA -0.19 0.11 0.18 -0.75 4.34 3.69 3i6gA1 ALA 211 HB3 -1.04 0.00 0.00 -0.04 1.41 0.34 3i6gA1 GLU 212 H -0.16 -0.02 -0.29 -0.55 8.60 7.58 3i6gA1 GLU 212 HA -0.10 0.01 0.34 -0.75 4.29 3.79 3i6gA1 GLU 212 HB2 -0.13 -0.03 0.03 -0.04 2.09 1.91 3i6gA1 GLU 212 HB3 -0.16 -0.01 0.04 -0.04 1.99 1.82 3i6gA1 GLU 212 HG2 -0.11 -0.02 -0.08 -0.04 2.34 2.09 3i6gA1 GLU 212 HG3 -0.13 0.02 -0.33 -0.04 2.34 1.86 3i6gA1 ILE 213 H -0.07 0.23 0.28 -0.55 8.25 8.14 3i6gA1 ILE 213 HA -0.09 0.22 0.69 -0.75 4.18 4.25 3i6gA1 ILE 213 HB -0.33 0.12 -0.31 -0.04 1.89 1.33 3i6gA1 ILE 213 HG12 -0.21 -0.12 -0.09 -0.04 1.49 1.02 3i6gA1 ILE 213 HG13 -0.14 0.17 0.06 -0.04 1.21 1.25 3i6gA1 ILE 213 HG23 -0.17 -0.02 -0.19 -0.04 0.93 0.51 3i6gA1 ILE 213 HD13 -0.84 -0.02 -0.16 -0.04 0.88 -0.18 3i6gA1 THR 214 H -0.10 0.50 0.25 -0.55 8.28 8.39 3i6gA1 THR 214 HA -0.07 0.14 0.82 -0.75 4.39 4.52 3i6gA1 THR 214 HB -0.05 -0.05 0.12 -0.04 4.32 4.30 3i6gA1 THR 214 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.96 3i6gA1 LEU 215 H -0.08 0.19 0.08 -0.55 8.37 8.01 3i6gA1 LEU 215 HA -0.11 0.36 0.99 -0.75 4.35 4.84 3i6gA1 LEU 215 HB2 -0.08 -0.01 0.01 -0.04 1.64 1.52 3i6gA1 LEU 215 HB3 -0.15 -0.00 -0.07 -0.04 1.64 1.37 3i6gA1 LEU 215 HG -0.10 -0.03 -0.19 -0.04 1.64 1.28 3i6gA1 LEU 215 HD13 -0.04 0.03 -0.33 -0.04 0.93 0.54 3i6gA1 LEU 215 HD23 -0.13 0.02 -0.25 -0.04 0.89 0.49 3i6gA1 THR 216 H -0.12 0.54 0.30 -0.55 8.28 8.46 3i6gA1 THR 216 HA 0.00 0.12 0.84 -0.75 4.39 4.61 3i6gA1 THR 216 HB 0.00 -0.02 0.02 -0.04 4.32 4.28 3i6gA1 THR 216 HG23 -0.03 0.01 -0.28 -0.04 1.22 0.88 3i6gA1 TRP 217 H 0.25 0.11 0.13 -0.55 7.97 7.91 3i6gA1 TRP 217 HA 0.14 0.31 0.99 -0.75 4.62 5.30 3i6gA1 TRP 217 HB2 0.07 -0.08 0.04 -0.04 3.23 3.21 3i6gA1 TRP 217 HB3 0.14 0.04 -0.15 -0.04 3.23 3.22 3i6gA1 TRP 217 HD1 0.04 -0.02 -0.30 -0.04 7.22 6.91 3i6gA1 TRP 217 HE1 0.02 0.40 -0.38 -0.04 10.20 10.20 3i6gA1 TRP 217 HE3 0.19 0.08 -0.27 -0.04 7.59 7.54 3i6gA1 TRP 217 HZ2 -0.01 -0.06 -0.32 -0.04 7.44 7.00 3i6gA1 TRP 217 HZ3 0.15 0.12 -0.46 -0.04 7.13 6.90 3i6gA1 TRP 217 HH2 0.07 -0.02 -0.18 -0.04 7.19 7.01 3i6gA1 GLN 218 H 0.49 0.73 0.33 -0.55 8.47 9.48 3i6gA1 GLN 218 HA 0.15 0.27 0.75 -0.75 4.36 4.77 3i6gA1 GLN 218 HB2 0.25 0.03 -0.03 -0.04 2.15 2.36 3i6gA1 GLN 218 HB3 0.08 -0.12 -0.37 -0.04 2.02 1.57 3i6gA1 GLN 218 HG2 -0.05 -0.04 -0.45 -0.04 2.40 1.82 3i6gA1 GLN 218 HG3 -0.13 -0.00 -0.46 -0.04 2.39 1.76 3i6gA1 GLN 218 HE21 -0.41 0.03 -0.11 -0.04 6.97 6.44 3i6gA1 GLN 218 HE22 -0.42 -0.05 -0.16 -0.04 7.69 7.01 3i6gA1 ARG 219 H 0.05 1.05 0.27 -0.55 8.46 9.29 3i6gA1 ARG 219 HA -0.27 0.26 1.07 -0.75 4.34 4.65 3i6gA1 ARG 219 HB2 -0.02 -0.05 -0.07 -0.04 1.90 1.72 3i6gA1 ARG 219 HB3 -0.06 0.06 0.15 -0.04 1.80 1.91 3i6gA1 ARG 219 HG2 -0.92 0.05 -0.02 -0.04 1.67 0.73 3i6gA1 ARG 219 HG3 -0.37 -0.04 -0.03 -0.04 1.67 1.18 3i6gA1 ARG 219 HD2 -0.09 0.00 -0.06 -0.04 3.22 3.03 3i6gA1 ARG 219 HD3 -0.18 0.03 -0.27 -0.04 3.22 2.76 3i6gA1 ASP 220 H -0.14 0.88 0.33 -0.55 8.40 8.92 3i6gA1 ASP 220 HA -0.03 0.06 0.36 -0.75 4.63 4.26 3i6gA1 ASP 220 HB2 -0.06 0.11 -0.08 -0.04 2.71 2.64 3i6gA1 ASP 220 HB3 -0.03 -0.01 0.27 -0.04 2.70 2.89 3i6gA1 GLY 221 H 0.03 0.04 -0.59 -0.55 8.43 7.36 3i6gA1 GLY 221 HA2 0.06 -0.01 0.15 -0.51 4.01 3.69 3i6gA1 GLY 221 HA3 0.02 0.18 0.56 -0.51 4.01 4.26 3i6gA1 GLU 222 H 0.00 0.42 -0.24 -0.55 8.60 8.24 3i6gA1 GLU 222 HA -0.01 0.17 1.01 -0.75 4.29 4.71 3i6gA1 GLU 222 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 3i6gA1 GLU 222 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.90 3i6gA1 GLU 222 HG2 -0.01 0.17 0.05 -0.04 2.34 2.50 3i6gA1 GLU 222 HG3 0.00 0.01 0.09 -0.04 2.34 2.39 3i6gA1 ASP 223 H -0.01 0.10 0.14 -0.55 8.40 8.08 3i6gA1 ASP 223 HA 0.05 0.26 0.51 -0.75 4.63 4.70 3i6gA1 ASP 223 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 3i6gA1 ASP 223 HB3 0.03 -0.16 0.18 -0.04 2.70 2.70 3i6gA1 GLN 224 H 0.09 0.04 0.24 -0.55 8.47 8.29 3i6gA1 GLN 224 HA 0.06 0.37 1.27 -0.75 4.36 5.31 3i6gA1 GLN 224 HB2 0.16 0.01 -0.02 -0.04 2.15 2.26 3i6gA1 GLN 224 HB3 0.09 -0.16 -0.01 -0.04 2.02 1.91 3i6gA1 GLN 224 HG2 0.15 0.10 -0.40 -0.04 2.40 2.21 3i6gA1 GLN 224 HG3 0.23 -0.04 -0.25 -0.04 2.39 2.29 3i6gA1 GLN 224 HE21 0.05 -0.04 0.02 -0.04 6.97 6.96 3i6gA1 GLN 224 HE22 0.05 0.31 -0.02 -0.04 7.69 8.00 3i6gA1 THR 225 H 0.05 0.07 0.12 -0.55 8.28 7.97 3i6gA1 THR 225 HA 0.05 -0.09 0.34 -0.75 4.39 3.94 3i6gA1 THR 225 HB 0.02 0.07 0.19 -0.04 4.32 4.56 3i6gA1 THR 225 HG23 0.04 0.02 0.12 -0.04 1.22 1.35 3i6gA1 GLN 226 H 0.02 0.10 0.15 -0.55 8.47 8.19 3i6gA1 GLN 226 HA 0.03 -0.27 0.50 -0.75 4.36 3.86 3i6gA1 GLN 226 HB2 0.01 -0.02 0.28 -0.04 2.15 2.38 3i6gA1 GLN 226 HB3 0.01 0.02 0.18 -0.04 2.02 2.19 3i6gA1 GLN 226 HG2 0.01 -0.00 -0.29 -0.04 2.40 2.08 3i6gA1 GLN 226 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.25 3i6gA1 GLN 226 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 3i6gA1 GLN 226 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 3i6gA1 ASP 227 H 0.02 0.30 0.17 -0.55 8.40 8.35 3i6gA1 ASP 227 HA -0.01 0.12 0.65 -0.75 4.63 4.64 3i6gA1 ASP 227 HB2 0.01 0.05 0.21 -0.04 2.71 2.94 3i6gA1 ASP 227 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.73 3i6gA1 THR 228 H 0.03 0.08 -0.08 -0.55 8.28 7.77 3i6gA1 THR 228 HA 0.02 0.36 1.33 -0.75 4.39 5.34 3i6gA1 THR 228 HB 0.13 0.01 -0.02 -0.04 4.32 4.40 3i6gA1 THR 228 HG23 0.10 -0.04 0.02 -0.04 1.22 1.26 3i6gA1 GLU 229 H 0.12 0.43 0.25 -0.55 8.60 8.85 3i6gA1 GLU 229 HA 0.03 0.14 0.72 -0.75 4.29 4.43 3i6gA1 GLU 229 HB2 0.09 0.02 -0.05 -0.04 2.09 2.11 3i6gA1 GLU 229 HB3 0.26 -0.07 0.12 -0.04 1.99 2.26 3i6gA1 GLU 229 HG2 0.01 0.00 -0.31 -0.04 2.34 2.00 3i6gA1 GLU 229 HG3 0.04 0.04 -0.07 -0.04 2.34 2.31 3i6gA1 LEU 230 H -0.06 0.22 0.17 -0.55 8.37 8.15 3i6gA1 LEU 230 HA -0.21 0.27 1.14 -0.75 4.35 4.80 3i6gA1 LEU 230 HB2 -0.08 -0.05 0.20 -0.04 1.64 1.67 3i6gA1 LEU 230 HB3 -0.13 0.11 0.03 -0.04 1.64 1.60 3i6gA1 LEU 230 HG 0.02 -0.07 -0.18 -0.04 1.64 1.37 3i6gA1 LEU 230 HD13 -0.03 0.00 0.04 -0.04 0.93 0.91 3i6gA1 LEU 230 HD23 -0.02 0.04 0.02 -0.04 0.89 0.88 3i6gA1 VAL 231 H -1.04 0.28 0.19 -0.55 8.24 7.13 3i6gA1 VAL 231 HA -0.41 0.06 0.65 -0.75 4.13 3.68 3i6gA1 VAL 231 HB -0.50 0.07 0.08 -0.04 2.12 1.72 3i6gA1 VAL 231 HG13 -1.09 -0.01 -0.03 -0.04 0.97 -0.20 3i6gA1 VAL 231 HG23 -1.42 0.05 0.01 -0.04 0.95 -0.45 3i6gA1 GLU 232 H -0.20 0.07 0.16 -0.55 8.60 8.08 3i6gA1 GLU 232 HA -0.13 0.04 0.49 -0.75 4.29 3.94 3i6gA1 GLU 232 HB2 -0.10 -0.06 0.17 -0.04 2.09 2.05 3i6gA1 GLU 232 HB3 -0.08 0.12 -0.01 -0.04 1.99 1.98 3i6gA1 GLU 232 HG2 -0.09 -0.00 0.08 -0.04 2.34 2.28 3i6gA1 GLU 232 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.24 3i6gA1 THR 233 H -0.07 0.05 0.19 -0.55 8.28 7.90 3i6gA1 THR 233 HA 0.04 0.18 0.56 -0.75 4.39 4.42 3i6gA1 THR 233 HB -0.06 -0.08 0.08 -0.04 4.32 4.22 3i6gA1 THR 233 HG23 0.12 0.04 -0.07 -0.04 1.22 1.26 3i6gA1 ARG 234 H 0.13 0.53 0.41 -0.55 8.46 8.97 3i6gA1 ARG 234 HA 0.10 0.18 0.96 -0.75 4.34 4.82 3i6gA1 ARG 234 HB2 0.06 0.02 0.03 -0.04 1.90 1.97 3i6gA1 ARG 234 HB3 0.03 0.11 -0.15 -0.04 1.80 1.75 3i6gA1 ARG 234 HG2 0.11 0.07 0.10 -0.04 1.67 1.90 3i6gA1 ARG 234 HG3 0.10 0.02 -0.24 -0.04 1.67 1.51 3i6gA1 ARG 234 HD2 0.10 0.00 -0.07 -0.04 3.22 3.21 3i6gA1 ARG 234 HD3 0.06 0.01 -0.09 -0.04 3.22 3.16 3i6gA1 PRO 235 HA -0.33 0.12 0.60 -0.51 4.44 4.32 3i6gA1 PRO 235 HB2 -0.08 -0.04 0.00 -0.04 2.28 2.12 3i6gA1 PRO 235 HB3 0.03 0.05 0.11 -0.04 2.02 2.16 3i6gA1 PRO 235 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 3i6gA1 PRO 235 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 3i6gA1 PRO 235 HD2 0.07 0.12 0.25 -0.04 3.68 4.08 3i6gA1 PRO 235 HD3 0.16 0.15 0.17 -0.04 3.65 4.09 3i6gA1 ALA 236 H -0.28 0.66 0.41 -0.55 8.40 8.63 3i6gA1 ALA 236 HA -0.03 0.17 0.67 -0.75 4.34 4.40 3i6gA1 ALA 236 HB3 -0.08 -0.03 0.01 -0.04 1.41 1.27 3i6gA1 GLY 237 H -0.17 0.04 0.07 -0.55 8.43 7.83 3i6gA1 GLY 237 HA2 -0.07 0.04 0.28 -0.51 4.01 3.74 3i6gA1 GLY 237 HA3 -0.05 0.27 0.77 -0.51 4.01 4.49 3i6gA1 ASP 238 H -0.11 -0.01 -0.02 -0.55 8.40 7.71 3i6gA1 ASP 238 HA -0.05 0.30 0.93 -0.75 4.63 5.05 3i6gA1 ASP 238 HB2 -0.04 0.06 0.15 -0.04 2.71 2.83 3i6gA1 ASP 238 HB3 -0.04 0.06 -0.07 -0.04 2.70 2.60 3i6gA1 GLY 239 H -0.15 0.01 -0.04 -0.55 8.43 7.69 3i6gA1 GLY 239 HA2 -0.10 0.04 0.32 -0.51 4.01 3.76 3i6gA1 GLY 239 HA3 -0.09 0.22 0.74 -0.51 4.01 4.37 3i6gA1 THR 240 H -0.19 -0.17 -0.13 -0.55 8.28 7.24 3i6gA1 THR 240 HA -0.02 0.42 0.85 -0.75 4.39 4.89 3i6gA1 THR 240 HB -0.07 -0.01 -0.12 -0.04 4.32 4.08 3i6gA1 THR 240 HG23 -0.02 0.04 -0.27 -0.04 1.22 0.94 3i6gA1 PHE 241 H -0.27 0.61 0.25 -0.55 8.34 8.38 3i6gA1 PHE 241 HA -0.20 0.14 1.08 -0.75 4.62 4.90 3i6gA1 PHE 241 HB2 -0.72 0.11 -0.08 -0.04 3.15 2.41 3i6gA1 PHE 241 HB3 -0.29 0.01 0.02 -0.04 3.06 2.76 3i6gA1 PHE 241 HD2 -0.01 0.11 -0.35 -0.04 7.28 6.99 3i6gA1 PHE 241 HE2 0.10 0.02 -0.07 -0.04 7.38 7.38 3i6gA1 PHE 241 HZ 0.09 0.12 0.01 -0.04 7.32 7.50 3i6gA1 GLN 242 H 0.04 0.55 0.38 -0.55 8.47 8.90 3i6gA1 GLN 242 HA 0.18 0.29 0.98 -0.75 4.36 5.06 3i6gA1 GLN 242 HB2 0.20 0.00 0.00 -0.04 2.15 2.32 3i6gA1 GLN 242 HB3 0.37 0.04 0.12 -0.04 2.02 2.52 3i6gA1 GLN 242 HG2 0.09 -0.09 -0.09 -0.04 2.40 2.27 3i6gA1 GLN 242 HG3 0.00 -0.09 -0.41 -0.04 2.39 1.85 3i6gA1 GLN 242 HE21 0.06 0.04 -0.02 -0.04 6.97 7.01 3i6gA1 GLN 242 HE22 0.03 -0.08 -0.05 -0.04 7.69 7.55 3i6gA1 LYS 243 H 0.43 0.68 0.40 -0.55 8.42 9.38 3i6gA1 LYS 243 HA -0.02 0.11 0.46 -0.75 4.32 4.11 3i6gA1 LYS 243 HB2 0.28 0.04 -0.19 -0.04 1.87 1.95 3i6gA1 LYS 243 HB3 0.12 -0.05 -0.08 -0.04 1.79 1.75 3i6gA1 LYS 243 HG2 -0.14 0.01 0.03 -0.04 1.46 1.31 3i6gA1 LYS 243 HG3 -0.11 0.13 -0.02 -0.04 1.46 1.43 3i6gA1 LYS 243 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 3i6gA1 LYS 243 HD3 -0.07 -0.10 -0.13 -0.04 1.68 1.35 3i6gA1 LYS 243 HE2 -0.08 -0.04 0.00 -0.04 2.99 2.83 3i6gA1 LYS 243 HE3 -0.12 0.03 -0.00 -0.04 2.99 2.86 3i6gA1 TRP 244 H -0.48 0.25 0.18 -0.55 7.97 7.38 3i6gA1 TRP 244 HA -0.27 0.23 0.51 -0.75 4.62 4.34 3i6gA1 TRP 244 HB2 -0.87 0.05 0.03 -0.04 3.23 2.40 3i6gA1 TRP 244 HB3 -1.33 0.03 0.03 -0.04 3.23 1.92 3i6gA1 TRP 244 HD1 -1.33 0.03 -0.18 -0.04 7.22 5.69 3i6gA1 TRP 244 HE1 -0.11 0.02 -0.09 -0.04 10.20 9.98 3i6gA1 TRP 244 HE3 -0.19 0.04 -0.62 -0.04 7.59 6.77 3i6gA1 TRP 244 HZ2 -0.04 0.02 -0.08 -0.04 7.44 7.30 3i6gA1 TRP 244 HZ3 -0.07 -0.00 -0.04 -0.04 7.13 6.98 3i6gA1 TRP 244 HH2 -0.05 -0.00 -0.11 -0.04 7.19 6.99 3i6gA1 ALA 245 H 0.18 0.56 0.28 -0.55 8.40 8.88 3i6gA1 ALA 245 HA 0.26 0.33 1.01 -0.75 4.34 5.19 3i6gA1 ALA 245 HB3 0.08 -0.01 -0.06 -0.04 1.41 1.38 3i6gA1 ALA 246 H 0.47 0.59 0.35 -0.55 8.40 9.26 3i6gA1 ALA 246 HA 0.24 0.39 1.25 -0.75 4.34 5.47 3i6gA1 ALA 246 HB3 -0.01 -0.03 0.00 -0.04 1.41 1.33 3i6gA1 VAL 247 H -0.38 0.54 0.38 -0.55 8.24 8.23 3i6gA1 VAL 247 HA -0.24 0.26 0.73 -0.75 4.13 4.12 3i6gA1 VAL 247 HB -0.95 -0.00 -0.17 -0.04 2.12 0.96 3i6gA1 VAL 247 HG13 -1.44 0.01 -0.10 -0.04 0.97 -0.61 3i6gA1 VAL 247 HG23 -0.31 0.04 -0.11 -0.04 0.95 0.53 3i6gA1 VAL 248 H -0.21 0.32 0.22 -0.55 8.24 8.02 3i6gA1 VAL 248 HA -0.26 0.21 1.05 -0.75 4.13 4.38 3i6gA1 VAL 248 HB -0.11 0.02 0.14 -0.04 2.12 2.13 3i6gA1 VAL 248 HG13 -0.11 -0.02 -0.11 -0.04 0.97 0.69 3i6gA1 VAL 248 HG23 -0.10 0.01 -0.03 -0.04 0.95 0.79 3i6gA1 VAL 249 H -0.28 0.83 0.40 -0.55 8.24 8.65 3i6gA1 VAL 249 HA -0.25 0.24 0.96 -0.75 4.13 4.33 3i6gA1 VAL 249 HB -0.49 0.05 -0.06 -0.04 2.12 1.57 3i6gA1 VAL 249 HG13 -1.35 0.02 -0.29 -0.04 0.97 -0.69 3i6gA1 VAL 249 HG23 -0.26 0.02 -0.18 -0.04 0.95 0.49 3i6gA1 PRO 250 HA 0.02 0.22 0.59 -0.51 4.44 4.76 3i6gA1 PRO 250 HB2 0.07 -0.05 -0.01 -0.04 2.28 2.24 3i6gA1 PRO 250 HB3 0.04 0.09 0.07 -0.04 2.02 2.18 3i6gA1 PRO 250 HG2 0.09 0.05 0.07 -0.04 2.03 2.20 3i6gA1 PRO 250 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 3i6gA1 PRO 250 HD2 0.17 0.09 0.18 -0.04 3.68 4.07 3i6gA1 PRO 250 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 3i6gA1 SER 251 H 0.04 0.85 0.01 -0.55 8.46 8.82 3i6gA1 SER 251 HA 0.04 -0.05 0.24 -0.75 4.49 3.97 3i6gA1 SER 251 HB2 0.01 0.01 -0.36 -0.04 3.95 3.58 3i6gA1 SER 251 HB3 0.06 -0.01 0.10 -0.04 3.93 4.04 3i6gA1 GLY 252 H 0.06 0.02 0.27 -0.55 8.43 8.23 3i6gA1 GLY 252 HA2 0.07 -0.00 0.29 -0.51 4.01 3.86 3i6gA1 GLY 252 HA3 0.06 0.25 0.85 -0.51 4.01 4.66 3i6gA1 GLN 253 H 0.09 0.47 0.11 -0.55 8.47 8.59 3i6gA1 GLN 253 HA 0.10 0.23 0.92 -0.75 4.36 4.85 3i6gA1 GLN 253 HB2 0.19 0.08 0.06 -0.04 2.15 2.44 3i6gA1 GLN 253 HB3 0.11 -0.04 0.17 -0.04 2.02 2.22 3i6gA1 GLN 253 HG2 0.05 0.04 -0.08 -0.04 2.40 2.37 3i6gA1 GLN 253 HG3 0.07 -0.03 -0.49 -0.04 2.39 1.89 3i6gA1 GLN 253 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 3i6gA1 GLN 253 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 3i6gA1 GLU 254 H 0.12 0.11 -0.11 -0.55 8.60 8.17 3i6gA1 GLU 254 HA 0.13 0.09 0.36 -0.75 4.29 4.12 3i6gA1 GLU 254 HB2 0.20 0.01 -0.00 -0.04 2.09 2.26 3i6gA1 GLU 254 HB3 0.24 0.05 -0.03 -0.04 1.99 2.21 3i6gA1 GLU 254 HG2 -0.39 0.06 -0.06 -0.04 2.34 1.91 3i6gA1 GLU 254 HG3 -0.10 0.03 -0.05 -0.04 2.34 2.18 3i6gA1 GLN 255 H 0.15 0.07 -0.39 -0.55 8.47 7.76 3i6gA1 GLN 255 HA 0.17 0.21 0.52 -0.75 4.36 4.51 3i6gA1 GLN 255 HB2 0.07 0.04 0.08 -0.04 2.15 2.31 3i6gA1 GLN 255 HB3 0.09 0.00 0.03 -0.04 2.02 2.11 3i6gA1 GLN 255 HG2 0.07 0.03 -0.18 -0.04 2.40 2.28 3i6gA1 GLN 255 HG3 0.05 0.02 -0.05 -0.04 2.39 2.38 3i6gA1 GLN 255 HE21 0.08 0.48 0.06 -0.04 6.97 7.55 3i6gA1 GLN 255 HE22 0.08 -0.03 0.07 -0.04 7.69 7.77 3i6gA1 ARG 256 H 0.16 0.45 -0.37 -0.55 8.46 8.14 3i6gA1 ARG 256 HA 0.01 0.14 0.67 -0.75 4.34 4.41 3i6gA1 ARG 256 HB2 -0.14 0.17 0.12 -0.04 1.90 2.01 3i6gA1 ARG 256 HB3 -0.17 -0.10 0.18 -0.04 1.80 1.66 3i6gA1 ARG 256 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 3i6gA1 ARG 256 HG3 0.03 -0.10 -0.04 -0.04 1.67 1.53 3i6gA1 ARG 256 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 3i6gA1 ARG 256 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 3i6gA1 TYR 257 H 0.30 0.28 -0.31 -0.55 8.29 8.01 3i6gA1 TYR 257 HA 0.19 0.30 1.13 -0.75 4.56 5.43 3i6gA1 TYR 257 HB2 0.06 0.05 0.11 -0.04 3.06 3.23 3i6gA1 TYR 257 HB3 0.10 -0.03 -0.05 -0.04 2.98 2.97 3i6gA1 TYR 257 HD2 -0.02 0.07 -0.10 -0.04 7.15 7.06 3i6gA1 TYR 257 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 3i6gA1 THR 258 H 0.45 0.62 0.36 -0.55 8.28 9.17 3i6gA1 THR 258 HA 0.27 0.40 1.14 -0.75 4.39 5.44 3i6gA1 THR 258 HB -0.04 0.02 -0.06 -0.04 4.32 4.21 3i6gA1 THR 258 HG23 0.11 0.00 -0.27 -0.04 1.22 1.03 3i6gA1 CYS 259 H -0.21 0.44 0.24 -0.55 8.50 8.42 3i6gA1 CYS 259 HA -0.77 0.21 0.94 -0.75 4.58 4.21 3i6gA1 CYS 259 HB2 -2.05 -0.02 -0.02 -0.04 2.97 0.83 3i6gA1 CYS 259 HB3 -0.53 -0.04 0.07 -0.04 2.97 2.43 3i6gA1 HIS 260 H -0.12 0.77 0.39 -0.55 8.41 8.91 3i6gA1 HIS 260 HA -0.11 0.47 1.14 -0.75 4.63 5.38 3i6gA1 HIS 260 HB2 -0.08 -0.07 0.12 -0.04 3.26 3.19 3i6gA1 HIS 260 HB3 -0.06 0.01 -0.07 -0.04 3.20 3.03 3i6gA1 HIS 260 HD2 -0.03 0.14 -0.33 -0.04 6.97 6.71 3i6gA1 HIS 260 HE1 0.00 0.00 -0.12 -0.04 7.75 7.59 3i6gA1 VAL 261 H -0.07 0.61 0.31 -0.55 8.24 8.54 3i6gA1 VAL 261 HA -0.08 0.29 1.08 -0.75 4.13 4.67 3i6gA1 VAL 261 HB -0.06 -0.07 0.15 -0.04 2.12 2.10 3i6gA1 VAL 261 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.63 3i6gA1 VAL 261 HG23 -0.11 0.02 -0.22 -0.04 0.95 0.60 3i6gA1 GLN 262 H -0.06 0.54 0.30 -0.55 8.47 8.70 3i6gA1 GLN 262 HA -0.01 0.16 0.99 -0.75 4.36 4.75 3i6gA1 GLN 262 HB2 -0.04 -0.06 0.14 -0.04 2.15 2.15 3i6gA1 GLN 262 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.97 3i6gA1 GLN 262 HG2 0.00 0.05 -0.13 -0.04 2.40 2.28 3i6gA1 GLN 262 HG3 -0.00 -0.03 -0.44 -0.04 2.39 1.87 3i6gA1 GLN 262 HE21 -0.03 -0.04 -0.12 -0.04 6.97 6.75 3i6gA1 GLN 262 HE22 -0.01 0.06 -0.19 -0.04 7.69 7.51 3i6gA1 HIS 263 H 0.04 0.39 0.16 -0.55 8.41 8.45 3i6gA1 HIS 263 HA -0.08 0.20 0.66 -0.75 4.63 4.65 3i6gA1 HIS 263 HB2 -0.17 0.04 -0.19 -0.04 3.26 2.90 3i6gA1 HIS 263 HB3 -0.05 -0.03 -0.02 -0.04 3.20 3.05 3i6gA1 HIS 263 HD2 -0.26 0.03 -0.01 -0.04 6.97 6.68 3i6gA1 HIS 263 HE1 0.16 0.36 -0.22 -0.04 7.75 8.00 3i6gA1 GLU 264 H -0.61 0.26 0.10 -0.55 8.60 7.81 3i6gA1 GLU 264 HA -0.06 0.15 0.36 -0.75 4.29 3.99 3i6gA1 GLU 264 HB2 -0.08 0.02 0.13 -0.04 2.09 2.12 3i6gA1 GLU 264 HB3 -0.19 -0.05 0.10 -0.04 1.99 1.81 3i6gA1 GLU 264 HG2 -0.24 -0.01 0.03 -0.04 2.34 2.08 3i6gA1 GLU 264 HG3 -0.04 0.08 -0.33 -0.04 2.34 2.01 3i6gA1 GLY 265 H 0.48 -0.02 -0.52 -0.55 8.43 7.84 3i6gA1 GLY 265 HA2 0.14 0.19 0.58 -0.51 4.01 4.41 3i6gA1 GLY 265 HA3 0.30 -0.01 0.03 -0.51 4.01 3.82 3i6gA1 LEU 266 H 0.13 0.40 -0.32 -0.55 8.37 8.04 3i6gA1 LEU 266 HA 0.06 0.17 0.80 -0.75 4.35 4.62 3i6gA1 LEU 266 HB2 0.06 0.01 0.10 -0.04 1.64 1.77 3i6gA1 LEU 266 HB3 0.03 0.13 -0.13 -0.04 1.64 1.63 3i6gA1 LEU 266 HG 0.06 -0.11 -0.10 -0.04 1.64 1.44 3i6gA1 LEU 266 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 3i6gA1 LEU 266 HD23 0.02 0.05 -0.01 -0.04 0.89 0.91 3i6gA1 PRO 267 HA 0.02 0.07 0.37 -0.51 4.44 4.40 3i6gA1 PRO 267 HB2 0.02 0.00 -0.01 -0.04 2.28 2.24 3i6gA1 PRO 267 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3i6gA1 PRO 267 HG2 0.02 -0.02 0.12 -0.04 2.03 2.11 3i6gA1 PRO 267 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 3i6gA1 PRO 267 HD2 0.03 0.07 0.26 -0.04 3.68 4.01 3i6gA1 PRO 267 HD3 0.04 0.25 0.21 -0.04 3.65 4.10 3i6gA1 LYS 268 H 0.02 0.17 -0.10 -0.55 8.42 7.95 3i6gA1 LYS 268 HA 0.01 0.21 0.73 -0.75 4.32 4.51 3i6gA1 LYS 268 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 3i6gA1 LYS 268 HB3 0.01 -0.05 -0.14 -0.04 1.79 1.57 3i6gA1 LYS 268 HG2 0.00 0.19 -0.30 -0.04 1.46 1.32 3i6gA1 LYS 268 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.33 3i6gA1 LYS 268 HD2 0.01 -0.08 0.10 -0.04 1.69 1.68 3i6gA1 LYS 268 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3i6gA1 LYS 268 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3i6gA1 LYS 268 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 3i6gA1 PRO 269 HA 0.00 0.17 0.55 -0.51 4.44 4.65 3i6gA1 PRO 269 HB2 0.04 -0.03 -0.03 -0.04 2.28 2.22 3i6gA1 PRO 269 HB3 0.03 0.03 -0.01 -0.04 2.02 2.02 3i6gA1 PRO 269 HG2 0.02 -0.00 0.04 -0.04 2.03 2.05 3i6gA1 PRO 269 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 3i6gA1 PRO 269 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 3i6gA1 PRO 269 HD3 0.01 0.22 0.15 -0.04 3.65 3.99 3i6gA1 LEU 270 H -0.03 0.37 0.37 -0.55 8.37 8.54 3i6gA1 LEU 270 HA -0.04 0.15 0.73 -0.75 4.35 4.44 3i6gA1 LEU 270 HB2 -0.06 -0.11 0.13 -0.04 1.64 1.56 3i6gA1 LEU 270 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 3i6gA1 LEU 270 HG -0.01 0.02 0.10 -0.04 1.64 1.71 3i6gA1 LEU 270 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 3i6gA1 LEU 270 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 3i6gA1 THR 271 H -0.10 0.21 0.19 -0.55 8.28 8.04 3i6gA1 THR 271 HA -0.46 0.32 0.98 -0.75 4.39 4.47 3i6gA1 THR 271 HB -0.12 -0.03 0.12 -0.04 4.32 4.25 3i6gA1 THR 271 HG23 -0.23 -0.01 -0.18 -0.04 1.22 0.76 3i6gA1 LEU 272 H -0.22 0.57 0.29 -0.55 8.37 8.47 3i6gA1 LEU 272 HA -0.03 0.21 0.99 -0.75 4.35 4.77 3i6gA1 LEU 272 HB2 -0.08 -0.09 -0.02 -0.04 1.64 1.41 3i6gA1 LEU 272 HB3 0.02 0.01 0.02 -0.04 1.64 1.64 3i6gA1 LEU 272 HG -0.11 0.04 -0.29 -0.04 1.64 1.24 3i6gA1 LEU 272 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3i6gA1 LEU 272 HD23 -0.02 0.05 -0.20 -0.04 0.89 0.68 3i6gA1 ARG 273 H 0.06 0.26 0.18 -0.55 8.46 8.41 3i6gA1 ARG 273 HA 0.25 0.15 0.72 -0.75 4.34 4.71 3i6gA1 ARG 273 HB2 0.13 0.13 0.01 -0.04 1.90 2.13 3i6gA1 ARG 273 HB3 0.16 0.19 0.14 -0.04 1.80 2.25 3i6gA1 ARG 273 HG2 0.04 -0.03 -0.38 -0.04 1.67 1.27 3i6gA1 ARG 273 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.59 3i6gA1 ARG 273 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 3i6gA1 ARG 273 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 3i6gA1 TRP 274 H 0.43 0.23 0.13 -0.55 7.97 8.21 3i6gA1 TRP 274 HA 0.06 0.04 0.54 -0.75 4.62 4.51 3i6gA1 TRP 274 HB2 0.08 -0.00 0.06 -0.04 3.23 3.33 3i6gA1 TRP 274 HB3 0.03 0.03 0.02 -0.04 3.23 3.26 3i6gA1 TRP 274 HD1 -0.16 -0.11 -0.19 -0.04 7.22 6.72 3i6gA1 TRP 274 HE1 -0.41 -0.03 -0.07 -0.04 10.20 9.64 3i6gA1 TRP 274 HE3 0.07 -0.04 -0.10 -0.04 7.59 7.49 3i6gA1 TRP 274 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.34 3i6gA1 TRP 274 HZ3 0.07 0.13 -0.15 -0.04 7.13 7.14 3i6gA1 TRP 274 HH2 0.06 -0.01 -0.00 -0.04 7.19 7.20 3i6gA1 GLU 275 H -1.01 0.23 0.05 -0.55 8.60 7.31 3i6gA1 GLU 275 HA -0.32 0.15 0.33 -0.75 4.29 3.70 3i6gA1 GLU 275 HB2 -0.16 0.01 0.04 -0.04 2.09 1.94 3i6gA1 GLU 275 HB3 -0.14 0.12 -0.37 -0.04 1.99 1.56 3i6gA1 GLU 275 HG2 -0.24 0.00 0.01 -0.04 2.34 2.07 3i6gA1 GLU 275 HG3 -0.26 -0.02 0.03 -0.04 2.34 2.05