============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 14 0.900 82.659 55.386 65.242 -99.200 -91.000 TYR 17 0.840 79.895 51.144 67.532 -99.200 -91.000 TYR 19 0.840 73.212 48.833 73.535 -99.200 -91.000 TYR 21 0.840 76.584 58.466 79.562 -99.200 -91.000 TYR 28 0.840 64.320 71.705 58.111 -99.200 -91.000 TYR 38 0.840 60.651 64.239 40.491 -99.200 -91.000 HIS 41 0.900 70.498 64.277 45.295 -99.200 -91.000 PHE 42 1.000 69.209 59.229 44.164 -99.200 -91.000 TRP 54 1.040 65.623 56.718 44.694 -99.200 -91.000 TRP6 54 1.020 63.385 57.081 45.329 -99.200 -91.000 TYR 57 0.840 67.966 54.288 52.385 -99.200 -91.000 TRP 63 1.040 59.526 44.066 56.217 -99.200 -91.000 TRP6 63 1.020 61.067 44.421 57.980 -99.200 -91.000 TYR 70 0.840 51.815 51.282 64.202 -99.200 -91.000 PHE 94 1.000 63.534 58.968 51.096 -99.200 -91.000 TYR 106 0.840 47.435 55.636 54.793 -99.200 -91.000 PHE 126 1.000 62.955 46.042 52.667 -99.200 -91.000 PHE 137 1.000 66.559 60.572 71.231 -99.200 -91.000 PHE 141 1.000 62.445 61.554 70.944 -99.200 -91.000 PHE 149 1.000 73.546 62.799 78.802 -99.200 -91.000 TYR 157 0.840 63.834 62.300 75.800 -99.200 -91.000 TYR 159 0.840 64.504 67.992 74.298 -99.200 -91.000 PHE 162 1.000 75.399 74.984 70.461 -99.200 -91.000 PHE 171 1.000 84.953 72.154 54.729 -99.200 -91.000 TYR 172 0.840 79.974 66.149 51.436 -99.200 -91.000 TYR 184 0.840 79.100 52.132 62.182 -99.200 -91.000 HIS 218 0.900 89.168 42.631 70.446 -99.200 -91.000 PHE 221 1.000 90.008 49.976 66.679 -99.200 -91.000 PHE 222 1.000 84.528 48.914 75.395 -99.200 -91.000 TYR 224 0.840 86.629 57.345 70.653 -99.200 -91.000 HIS 255 0.900 89.429 65.466 64.242 -99.200 -91.000 TRP 256 1.040 93.497 66.686 67.323 -99.200 -91.000 TRP6 256 1.020 94.133 66.325 65.094 -99.200 -91.000 TYR 262 0.840 86.393 53.549 67.609 -99.200 -91.000 PHE 271 1.000 93.524 72.047 54.576 -99.200 -91.000 PHE 272 1.000 85.966 72.170 59.364 -99.200 -91.000 TYR 281 0.840 83.751 79.923 71.099 -99.200 -91.000 PHE 290 1.000 87.012 54.815 58.551 -99.200 -91.000 TYR 314 0.840 88.470 70.092 51.812 -99.200 -91.000 PHE 318 1.000 92.575 67.971 50.959 -99.200 -91.000 TRP 320 1.040 88.346 64.928 48.110 -99.200 -91.000 TRP6 320 1.020 88.306 62.920 46.861 -99.200 -91.000 TYR 324 0.840 80.581 77.767 54.369 -99.200 -91.000 PHE 325 1.000 75.525 72.490 53.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4eA1 THR 5 HA -0.01 0.18 0.39 -0.75 4.39 4.19 1s4eA1 THR 5 HB -0.03 -0.04 -0.03 -0.04 4.32 4.17 1s4eA1 THR 5 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.97 1s4eA1 VAL 6 H -0.02 0.39 0.22 -0.55 8.24 8.29 1s4eA1 VAL 6 HA -0.04 0.27 0.93 -0.75 4.13 4.53 1s4eA1 VAL 6 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1s4eA1 VAL 6 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.68 1s4eA1 VAL 6 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.64 1s4eA1 LYS 7 H -0.06 0.43 0.17 -0.55 8.42 8.40 1s4eA1 LYS 7 HA -0.03 0.21 0.99 -0.75 4.32 4.73 1s4eA1 SER 8 H 0.08 0.73 0.35 -0.55 8.46 9.07 1s4eA1 SER 8 HA 0.06 0.22 0.97 -0.75 4.49 4.99 1s4eA1 SER 8 HB2 0.02 -0.06 0.01 -0.04 3.95 3.88 1s4eA1 SER 8 HB3 0.04 -0.12 0.19 -0.04 3.93 4.00 1s4eA1 PRO 9 HA -0.31 0.01 0.53 -0.51 4.44 4.16 1s4eA1 PRO 9 HB2 -0.19 0.10 0.14 -0.04 2.28 2.29 1s4eA1 PRO 9 HB3 -0.20 0.05 0.08 -0.04 2.02 1.90 1s4eA1 PRO 9 HG2 -0.04 -0.08 0.12 -0.04 2.03 2.00 1s4eA1 PRO 9 HG3 0.00 0.30 0.13 -0.04 2.03 2.42 1s4eA1 PRO 9 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 1s4eA1 PRO 9 HD3 0.12 0.26 -0.01 -0.04 3.65 3.98 1s4eA1 GLY 10 H -0.29 0.40 0.30 -0.55 8.43 8.29 1s4eA1 GLY 10 HA2 -0.12 0.11 0.80 -0.51 4.01 4.29 1s4eA1 GLY 10 HA3 -0.18 -0.02 0.41 -0.51 4.01 3.71 1s4eA1 ARG 11 H -0.12 0.41 0.16 -0.55 8.46 8.36 1s4eA1 ARG 11 HA -0.09 0.15 0.69 -0.75 4.34 4.34 1s4eA1 ARG 11 HB2 -0.02 0.04 -0.01 -0.04 1.90 1.87 1s4eA1 ARG 11 HB3 -0.04 0.18 -0.48 -0.04 1.80 1.42 1s4eA1 ARG 11 HG2 -0.02 0.06 -0.13 -0.04 1.67 1.53 1s4eA1 ARG 11 HG3 -0.06 -0.07 -0.24 -0.04 1.67 1.25 1s4eA1 ARG 11 HD2 -0.04 0.04 -0.81 -0.04 3.22 2.38 1s4eA1 ARG 11 HD3 -0.01 0.06 -0.31 -0.04 3.22 2.92 1s4eA1 VAL 12 H -0.05 0.43 0.14 -0.55 8.24 8.21 1s4eA1 VAL 12 HA -0.04 0.07 0.61 -0.75 4.13 4.01 1s4eA1 VAL 12 HB -0.07 -0.02 -0.31 -0.04 2.12 1.68 1s4eA1 VAL 12 HG13 -0.05 0.03 -0.32 -0.04 0.97 0.59 1s4eA1 VAL 12 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 1s4eA1 ASN 13 H -0.02 0.14 0.05 -0.55 8.53 8.15 1s4eA1 ASN 13 HA -0.00 0.14 0.94 -0.75 4.76 5.09 1s4eA1 ASN 13 HB2 -0.02 -0.08 0.00 -0.04 2.88 2.74 1s4eA1 ASN 13 HB3 -0.00 -0.03 0.00 -0.04 2.79 2.72 1s4eA1 ASN 13 HD21 -0.03 0.34 -0.28 -0.04 7.03 7.01 1s4eA1 ASN 13 HD22 -0.03 -0.16 -0.27 -0.04 7.74 7.24 1s4eA1 LEU 14 H 0.03 0.17 0.08 -0.55 8.37 8.11 1s4eA1 LEU 14 HA 0.04 0.11 0.37 -0.75 4.35 4.11 1s4eA1 LEU 14 HB2 0.05 0.05 -0.01 -0.04 1.64 1.69 1s4eA1 LEU 14 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 1s4eA1 LEU 14 HG 0.10 -0.02 -0.30 -0.04 1.64 1.38 1s4eA1 LEU 14 HD13 0.13 0.00 -0.10 -0.04 0.93 0.92 1s4eA1 LEU 14 HD23 0.21 0.01 -0.12 -0.04 0.89 0.96 1s4eA1 ILE 15 H 0.04 0.26 0.07 -0.55 8.25 8.08 1s4eA1 ILE 15 HA 0.04 0.13 0.43 -0.75 4.18 4.02 1s4eA1 ILE 15 HB 0.05 0.13 -0.23 -0.04 1.89 1.80 1s4eA1 ILE 15 HG12 0.03 0.05 -0.22 -0.04 1.49 1.31 1s4eA1 ILE 15 HG13 0.02 -0.06 -0.09 -0.04 1.21 1.04 1s4eA1 ILE 15 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.76 1s4eA1 ILE 15 HD13 0.03 0.00 0.03 -0.04 0.88 0.91 1s4eA1 GLY 16 H 0.01 0.12 0.06 -0.55 8.43 8.08 1s4eA1 GLY 16 HA2 -0.03 0.06 0.25 -0.51 4.01 3.78 1s4eA1 GLY 16 HA3 -0.00 0.15 0.76 -0.51 4.01 4.41 1s4eA1 GLU 17 H 0.02 0.12 0.07 -0.55 8.60 8.26 1s4eA1 GLU 17 HA -0.05 0.04 0.65 -0.75 4.29 4.17 1s4eA1 GLU 17 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 1s4eA1 GLU 17 HB3 0.14 0.07 -0.10 -0.04 1.99 2.05 1s4eA1 GLU 17 HG2 0.05 0.12 -0.11 -0.04 2.34 2.36 1s4eA1 GLU 17 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 1s4eA1 HIS 18 H -0.26 0.09 0.10 -0.55 8.41 7.80 1s4eA1 HIS 18 HA -0.18 -0.08 0.31 -0.75 4.63 3.92 1s4eA1 HIS 18 HB2 -0.39 0.17 -0.04 -0.04 3.26 2.95 1s4eA1 HIS 18 HB3 -0.27 0.03 0.16 -0.04 3.20 3.07 1s4eA1 HIS 18 HD2 -0.08 -0.05 -0.17 -0.04 6.97 6.62 1s4eA1 HIS 18 HE1 0.37 -0.02 0.05 -0.04 7.75 8.11 1s4eA1 THR 19 H -0.30 -0.12 -0.06 -0.55 8.28 7.25 1s4eA1 THR 19 HA -0.37 0.22 0.72 -0.75 4.39 4.20 1s4eA1 THR 19 HB -0.17 -0.02 -0.71 -0.04 4.32 3.39 1s4eA1 THR 19 HG23 -0.16 0.16 -0.29 -0.04 1.22 0.89 1s4eA1 ASP 20 H -0.28 -0.01 0.09 -0.55 8.40 7.65 1s4eA1 ASP 20 HA -0.25 0.17 0.42 -0.75 4.63 4.21 1s4eA1 ASP 20 HB2 -0.14 0.00 0.11 -0.04 2.71 2.64 1s4eA1 ASP 20 HB3 -0.15 0.12 0.04 -0.04 2.70 2.68 1s4eA1 TYR 21 H -0.45 0.04 -0.14 -0.55 8.29 7.19 1s4eA1 TYR 21 HA -0.34 0.21 0.64 -0.75 4.56 4.31 1s4eA1 TYR 21 HB2 -0.09 0.14 0.09 -0.04 3.06 3.16 1s4eA1 TYR 21 HB3 -0.07 -0.05 0.04 -0.04 2.98 2.86 1s4eA1 TYR 21 HD2 -0.02 -0.02 -0.12 -0.04 7.15 6.94 1s4eA1 TYR 21 HE2 -0.03 0.05 -0.12 -0.04 6.85 6.71 1s4eA1 THR 22 H -0.37 0.10 -0.55 -0.55 8.28 6.91 1s4eA1 THR 22 HA 0.03 0.34 0.61 -0.75 4.39 4.62 1s4eA1 THR 22 HB 0.11 -0.07 0.10 -0.04 4.32 4.42 1s4eA1 THR 22 HG23 0.09 0.02 -0.22 -0.04 1.22 1.06 1s4eA1 TYR 23 H -0.50 0.23 -0.24 -0.55 8.29 7.23 1s4eA1 TYR 23 HA -0.11 0.05 0.20 -0.75 4.56 3.95 1s4eA1 TYR 23 HB2 -0.05 0.15 -0.05 -0.04 3.06 3.07 1s4eA1 TYR 23 HB3 -0.08 -0.10 0.14 -0.04 2.98 2.90 1s4eA1 TYR 23 HD2 -0.01 0.10 -0.17 -0.04 7.15 7.02 1s4eA1 TYR 23 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1s4eA1 GLY 24 H -0.22 0.37 -0.02 -0.55 8.43 8.01 1s4eA1 GLY 24 HA2 -0.43 0.12 0.69 -0.51 4.01 3.88 1s4eA1 GLY 24 HA3 -0.27 0.05 0.28 -0.51 4.01 3.56 1s4eA1 TYR 25 H -0.20 0.13 0.15 -0.55 8.29 7.81 1s4eA1 TYR 25 HA -0.23 0.29 0.92 -0.75 4.56 4.80 1s4eA1 TYR 25 HB2 0.05 -0.03 0.00 -0.04 3.06 3.05 1s4eA1 TYR 25 HB3 -0.05 0.07 0.06 -0.04 2.98 3.01 1s4eA1 TYR 25 HD2 -0.12 0.04 0.04 -0.04 7.15 7.07 1s4eA1 TYR 25 HE2 0.06 0.04 -0.01 -0.04 6.85 6.90 1s4eA1 VAL 26 H -0.12 0.49 0.26 -0.55 8.24 8.31 1s4eA1 VAL 26 HA -0.03 0.23 0.71 -0.75 4.13 4.29 1s4eA1 VAL 26 HB -0.17 -0.03 -0.29 -0.04 2.12 1.59 1s4eA1 VAL 26 HG13 -0.18 0.00 -0.12 -0.04 0.97 0.63 1s4eA1 VAL 26 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.75 1s4eA1 PRO 28 HA 0.02 -0.07 0.35 -0.51 4.44 4.23 1s4eA1 PRO 28 HB2 0.06 0.10 0.03 -0.04 2.28 2.42 1s4eA1 PRO 28 HB3 0.02 -0.14 -0.01 -0.04 2.02 1.84 1s4eA1 PRO 28 HG2 0.12 0.09 -0.02 -0.04 2.03 2.17 1s4eA1 PRO 28 HG3 0.05 -0.04 -0.09 -0.04 2.03 1.91 1s4eA1 PRO 28 HD2 -0.03 0.39 -0.94 -0.04 3.68 3.05 1s4eA1 PRO 28 HD3 -0.05 -0.21 -0.47 -0.04 3.65 2.88 1s4eA1 ALA 30 HA -0.06 -0.02 0.31 -0.75 4.34 3.82 1s4eA1 ALA 30 HB3 -0.03 0.10 -0.11 -0.04 1.41 1.33 1s4eA1 ILE 31 H -0.16 0.41 0.07 -0.55 8.25 8.01 1s4eA1 ILE 31 HA -0.12 0.42 0.91 -0.75 4.18 4.63 1s4eA1 ILE 31 HB -0.15 -0.10 -0.04 -0.04 1.89 1.56 1s4eA1 ILE 31 HG12 -0.19 0.05 -0.51 -0.04 1.49 0.80 1s4eA1 ILE 31 HG13 -0.28 -0.12 -0.29 -0.04 1.21 0.48 1s4eA1 ILE 31 HG23 -0.10 -0.00 -0.32 -0.04 0.93 0.46 1s4eA1 ILE 31 HD13 -0.20 -0.01 -0.21 -0.04 0.88 0.42 1s4eA1 ASP 32 H -0.15 0.11 0.11 -0.55 8.40 7.93 1s4eA1 ASP 32 HA -0.50 0.20 0.46 -0.75 4.63 4.04 1s4eA1 ASP 32 HB2 0.10 -0.00 0.16 -0.04 2.71 2.93 1s4eA1 ASP 32 HB3 0.00 0.13 0.04 -0.04 2.70 2.83 1s4eA1 LEU 33 H -0.53 0.34 -0.52 -0.55 8.37 7.12 1s4eA1 LEU 33 HA -0.17 0.11 0.56 -0.75 4.35 4.09 1s4eA1 LEU 33 HB2 -0.37 -0.06 -0.06 -0.04 1.64 1.11 1s4eA1 LEU 33 HB3 -0.35 -0.03 -0.14 -0.04 1.64 1.08 1s4eA1 TYR 34 H 0.05 0.08 0.12 -0.55 8.29 7.99 1s4eA1 TYR 34 HA -0.09 0.29 0.95 -0.75 4.56 4.95 1s4eA1 TYR 34 HB2 -0.06 -0.11 -0.08 -0.04 3.06 2.77 1s4eA1 TYR 34 HB3 -0.06 0.21 -0.09 -0.04 2.98 3.00 1s4eA1 TYR 34 HD2 -0.06 -0.03 -0.39 -0.04 7.15 6.64 1s4eA1 TYR 34 HE2 -0.04 0.14 -0.15 -0.04 6.85 6.75 1s4eA1 THR 35 H 0.04 0.78 0.35 -0.55 8.28 8.89 1s4eA1 THR 35 HA -0.05 0.13 0.85 -0.75 4.39 4.57 1s4eA1 THR 35 HB 0.03 0.12 0.11 -0.04 4.32 4.54 1s4eA1 THR 35 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 1s4eA1 ILE 36 H -0.02 0.59 0.26 -0.55 8.25 8.53 1s4eA1 ILE 36 HA -0.00 0.40 1.13 -0.75 4.18 4.95 1s4eA1 ILE 36 HB -0.02 -0.13 0.04 -0.04 1.89 1.74 1s4eA1 ILE 36 HG12 -0.06 0.08 -0.24 -0.04 1.49 1.23 1s4eA1 ILE 36 HG13 0.00 -0.14 -0.61 -0.04 1.21 0.42 1s4eA1 ILE 36 HG23 -0.03 0.02 -0.24 -0.04 0.93 0.64 1s4eA1 ILE 36 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.61 1s4eA1 ILE 37 H 0.02 0.53 0.30 -0.55 8.25 8.56 1s4eA1 ILE 37 HA 0.05 0.24 0.93 -0.75 4.18 4.64 1s4eA1 ILE 37 HB 0.04 0.06 0.09 -0.04 1.89 2.04 1s4eA1 ILE 37 HG12 0.18 -0.04 -0.13 -0.04 1.49 1.47 1s4eA1 ILE 37 HG13 0.10 -0.13 -0.39 -0.04 1.21 0.76 1s4eA1 ILE 37 HG23 0.07 0.02 -0.15 -0.04 0.93 0.83 1s4eA1 ILE 37 HD13 0.12 0.02 -0.27 -0.04 0.88 0.70 1s4eA1 THR 38 H 0.05 0.40 0.19 -0.55 8.28 8.37 1s4eA1 LYS 44 H 0.04 0.13 0.06 -0.55 8.42 8.10 1s4eA1 LYS 44 HA 0.02 0.22 0.50 -0.75 4.32 4.31 1s4eA1 VAL 45 H 0.02 0.21 -0.16 -0.55 8.24 7.76 1s4eA1 VAL 45 HA 0.05 0.19 0.80 -0.75 4.13 4.41 1s4eA1 VAL 45 HB 0.01 0.03 -0.39 -0.04 2.12 1.72 1s4eA1 VAL 45 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 1s4eA1 VAL 45 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 1s4eA1 GLN 46 H 0.07 0.49 0.03 -0.55 8.47 8.52 1s4eA1 GLN 46 HA 0.08 0.21 0.65 -0.75 4.36 4.55 1s4eA1 GLN 46 HB2 0.05 0.07 0.02 -0.04 2.15 2.26 1s4eA1 GLN 46 HB3 0.06 -0.03 -0.13 -0.04 2.02 1.87 1s4eA1 GLN 46 HG2 0.09 -0.03 -0.18 -0.04 2.40 2.24 1s4eA1 GLN 46 HG3 0.08 -0.01 -0.06 -0.04 2.39 2.35 1s4eA1 GLN 46 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1s4eA1 GLN 46 HE22 0.06 -0.03 0.01 -0.04 7.69 7.69 1s4eA1 LEU 47 H 0.19 0.35 0.16 -0.55 8.37 8.53 1s4eA1 LEU 47 HA 0.20 0.18 0.98 -0.75 4.35 4.96 1s4eA1 LEU 47 HB2 0.45 -0.03 0.02 -0.04 1.64 2.03 1s4eA1 LEU 47 HB3 0.35 -0.01 -0.08 -0.04 1.64 1.86 1s4eA1 LEU 47 HG 0.17 0.02 -0.29 -0.04 1.64 1.50 1s4eA1 LEU 47 HD13 0.29 -0.01 -0.08 -0.04 0.93 1.09 1s4eA1 LEU 47 HD23 0.16 0.02 -0.04 -0.04 0.89 0.99 1s4eA1 TYR 48 H 0.27 0.22 0.22 -0.55 8.29 8.45 1s4eA1 TYR 48 HA 0.18 0.42 0.96 -0.75 4.56 5.37 1s4eA1 TYR 48 HB2 0.08 0.06 0.03 -0.04 3.06 3.19 1s4eA1 TYR 48 HB3 0.06 -0.01 0.18 -0.04 2.98 3.17 1s4eA1 TYR 48 HD2 0.05 0.05 -0.03 -0.04 7.15 7.17 1s4eA1 TYR 48 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.76 1s4eA1 SER 49 H -0.17 0.38 0.12 -0.55 8.46 8.23 1s4eA1 GLU 50 H -0.36 0.65 0.25 -0.55 8.60 8.59 1s4eA1 GLU 50 HA -0.55 0.03 0.36 -0.75 4.29 3.37 1s4eA1 GLU 50 HB2 0.05 0.05 0.09 -0.04 2.09 2.24 1s4eA1 GLU 50 HB3 -0.10 0.02 0.23 -0.04 1.99 2.11 1s4eA1 GLU 50 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 1s4eA1 GLU 50 HG3 0.18 0.00 0.02 -0.04 2.34 2.50 1s4eA1 HIS 51 H -0.24 0.09 -0.10 -0.55 8.41 7.62 1s4eA1 HIS 51 HA -0.25 0.13 0.47 -0.75 4.63 4.23 1s4eA1 HIS 51 HB2 -0.38 0.05 0.05 -0.04 3.26 2.95 1s4eA1 HIS 51 HB3 -0.62 -0.11 0.04 -0.04 3.20 2.47 1s4eA1 HIS 51 HD2 -1.47 -0.01 -0.34 -0.04 6.97 5.11 1s4eA1 HIS 51 HE1 -0.22 -0.00 0.01 -0.04 7.75 7.49 1s4eA1 PHE 52 H -0.22 -0.00 -0.23 -0.55 8.34 7.34 1s4eA1 PHE 52 HA -0.04 0.12 0.49 -0.75 4.62 4.43 1s4eA1 PHE 52 HB2 -0.28 -0.03 0.02 -0.04 3.15 2.82 1s4eA1 PHE 52 HB3 0.08 0.05 -0.05 -0.04 3.06 3.10 1s4eA1 PHE 52 HD2 -0.50 0.04 0.01 -0.04 7.28 6.78 1s4eA1 PHE 52 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.20 1s4eA1 PHE 52 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1s4eA1 ASN 53 H -0.15 0.19 -0.38 -0.55 8.53 7.64 1s4eA1 ASN 53 HA 0.02 -0.03 0.31 -0.75 4.76 4.30 1s4eA1 ASN 53 HB2 0.01 0.06 -0.07 -0.04 2.88 2.84 1s4eA1 ASN 53 HB3 0.05 0.19 0.08 -0.04 2.79 3.08 1s4eA1 ASN 53 HD21 0.06 -0.05 0.03 -0.04 7.03 7.03 1s4eA1 ASN 53 HD22 0.05 0.02 0.05 -0.04 7.74 7.82 1s4eA1 GLU 54 H -0.13 0.15 -0.01 -0.55 8.60 8.06 1s4eA1 GLU 54 HA 0.18 0.25 0.70 -0.75 4.29 4.67 1s4eA1 GLU 54 HB2 0.28 -0.11 -0.38 -0.04 2.09 1.84 1s4eA1 GLU 54 HB3 0.36 0.01 -0.22 -0.04 1.99 2.11 1s4eA1 GLU 54 HG2 0.15 0.01 -0.02 -0.04 2.34 2.44 1s4eA1 GLU 54 HG3 0.15 0.19 0.03 -0.04 2.34 2.67 1s4eA1 LYS 56 HA 0.01 0.00 0.14 -0.75 4.32 3.72 1s4eA1 LYS 56 HB2 0.12 -0.04 -0.23 -0.04 1.87 1.68 1s4eA1 LYS 56 HB3 -0.13 -0.02 0.05 -0.04 1.79 1.65 1s4eA1 LYS 56 HG2 -0.24 0.03 0.03 -0.04 1.46 1.24 1s4eA1 LYS 56 HG3 -0.11 0.04 0.02 -0.04 1.46 1.38 1s4eA1 LYS 56 HD2 -0.36 0.01 -0.04 -0.04 1.69 1.26 1s4eA1 LYS 56 HD3 -0.91 -0.16 0.00 -0.04 1.68 0.57 1s4eA1 LYS 56 HE2 -0.39 -0.14 -0.01 -0.04 2.99 2.41 1s4eA1 LYS 56 HE3 -0.21 0.10 -0.01 -0.04 2.99 2.83 1s4eA1 LEU 60 HA -0.00 -0.04 0.12 -0.75 4.35 3.67 1s4eA1 ASP 61 H 0.00 0.12 0.01 -0.55 8.40 7.99 1s4eA1 LEU 63 HA 0.04 -0.03 0.37 -0.75 4.35 3.98 1s4eA1 LEU 63 HB2 0.16 -0.05 0.14 -0.04 1.64 1.85 1s4eA1 LEU 63 HB3 0.02 -0.05 0.06 -0.04 1.64 1.63 1s4eA1 LEU 63 HG 0.05 0.23 -0.14 -0.04 1.64 1.74 1s4eA1 LEU 63 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.95 1s4eA1 LEU 63 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 1s4eA1 THR 64 H 0.04 0.12 0.09 -0.55 8.28 7.99 1s4eA1 THR 64 HA 0.02 0.13 0.69 -0.75 4.39 4.47 1s4eA1 THR 64 HB -0.02 -0.05 -0.02 -0.04 4.32 4.20 1s4eA1 THR 64 HG23 -0.05 0.04 0.01 -0.04 1.22 1.18 1s4eA1 LYS 65 H -0.17 0.17 0.16 -0.55 8.42 8.03 1s4eA1 LYS 65 HA -0.03 -0.02 0.59 -0.75 4.32 4.10 1s4eA1 GLU 66 H -0.09 -0.06 0.22 -0.55 8.60 8.13 1s4eA1 GLU 66 HA -0.08 0.27 0.79 -0.75 4.29 4.52 1s4eA1 GLU 66 HB2 -0.13 -0.15 0.10 -0.04 2.09 1.87 1s4eA1 GLU 66 HB3 -0.12 -0.01 -0.01 -0.04 1.99 1.81 1s4eA1 GLU 66 HG2 -0.08 0.02 -0.02 -0.04 2.34 2.23 1s4eA1 GLU 66 HG3 -0.07 0.17 -0.22 -0.04 2.34 2.19 1s4eA1 GLY 67 H -0.11 -0.02 0.14 -0.55 8.43 7.90 1s4eA1 GLY 67 HA2 -0.09 0.03 0.32 -0.51 4.01 3.76 1s4eA1 GLY 67 HA3 -0.07 0.23 0.80 -0.51 4.01 4.45 1s4eA1 SER 68 H -0.13 -0.05 0.06 -0.55 8.46 7.79 1s4eA1 SER 68 HA -0.10 0.29 0.84 -0.75 4.49 4.77 1s4eA1 SER 68 HB2 -0.31 0.02 0.12 -0.04 3.95 3.74 1s4eA1 SER 68 HB3 -0.19 0.14 -0.16 -0.04 3.93 3.68 1s4eA1 TRP 69 H -0.25 0.24 0.14 -0.55 7.97 7.55 1s4eA1 TRP 69 HA 0.20 0.11 0.34 -0.75 4.62 4.52 1s4eA1 TRP 69 HB2 0.21 0.01 0.04 -0.04 3.23 3.46 1s4eA1 TRP 69 HB3 -0.12 0.05 0.09 -0.04 3.23 3.21 1s4eA1 TRP 69 HD1 -1.11 0.05 0.05 -0.04 7.22 6.16 1s4eA1 TRP 69 HE1 -0.18 0.10 -0.05 -0.04 10.20 10.03 1s4eA1 TRP 69 HE3 0.40 -0.08 -0.49 -0.04 7.59 7.38 1s4eA1 TRP 69 HZ2 0.02 0.13 -0.08 -0.04 7.44 7.46 1s4eA1 TRP 69 HZ3 0.32 0.03 -0.10 -0.04 7.13 7.34 1s4eA1 TRP 69 HH2 0.10 0.09 -0.16 -0.04 7.19 7.19 1s4eA1 ILE 70 H -1.08 0.13 -0.13 -0.55 8.25 6.61 1s4eA1 ILE 70 HA -0.17 0.07 0.39 -0.75 4.18 3.71 1s4eA1 ILE 70 HB -1.13 0.03 0.09 -0.04 1.89 0.84 1s4eA1 ILE 70 HG12 -0.25 0.14 0.00 -0.04 1.49 1.35 1s4eA1 ILE 70 HG13 -0.16 -0.07 0.05 -0.04 1.21 0.99 1s4eA1 ILE 70 HG23 -0.31 0.00 -0.15 -0.04 0.93 0.44 1s4eA1 ILE 70 HD13 -0.21 0.02 0.02 -0.04 0.88 0.66 1s4eA1 ASP 71 H -0.10 0.23 -0.55 -0.55 8.40 7.43 1s4eA1 ASP 71 HA 0.04 0.10 0.37 -0.75 4.63 4.38 1s4eA1 ASP 71 HB2 -0.16 0.18 0.07 -0.04 2.71 2.76 1s4eA1 ASP 71 HB3 -0.06 0.06 -0.03 -0.04 2.70 2.62 1s4eA1 TYR 72 H 0.21 0.48 -0.17 -0.55 8.29 8.26 1s4eA1 TYR 72 HA 0.07 0.09 0.60 -0.75 4.56 4.57 1s4eA1 TYR 72 HB2 0.33 0.08 0.08 -0.04 3.06 3.51 1s4eA1 TYR 72 HB3 0.04 -0.01 -0.04 -0.04 2.98 2.93 1s4eA1 TYR 72 HD2 0.24 0.10 0.07 -0.04 7.15 7.52 1s4eA1 TYR 72 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 1s4eA1 VAL 73 H 0.21 0.18 -0.09 -0.55 8.24 7.98 1s4eA1 VAL 73 HA -0.10 0.05 0.50 -0.75 4.13 3.83 1s4eA1 VAL 73 HB 0.04 0.15 0.13 -0.04 2.12 2.40 1s4eA1 VAL 73 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1s4eA1 VAL 73 HG23 0.34 -0.02 0.03 -0.04 0.95 1.26 1s4eA1 LYS 74 H -0.07 0.40 -0.10 -0.55 8.42 8.10 1s4eA1 LYS 74 HA -0.16 0.08 0.34 -0.75 4.32 3.83 1s4eA1 LYS 74 HB2 -0.12 -0.06 -0.00 -0.04 1.87 1.64 1s4eA1 LYS 74 HB3 -0.40 0.07 -0.13 -0.04 1.79 1.29 1s4eA1 LYS 74 HG2 -0.08 0.06 -0.02 -0.04 1.46 1.39 1s4eA1 LYS 74 HG3 -0.08 -0.04 -0.07 -0.04 1.46 1.24 1s4eA1 LYS 74 HD2 -0.01 -0.12 -0.12 -0.04 1.69 1.39 1s4eA1 LYS 74 HD3 0.06 0.03 -0.26 -0.04 1.68 1.46 1s4eA1 LYS 74 HE2 -0.00 0.02 0.05 -0.04 2.99 3.02 1s4eA1 LYS 74 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1s4eA1 GLY 75 H -0.25 0.26 -0.48 -0.55 8.43 7.42 1s4eA1 GLY 75 HA2 -0.94 0.11 0.55 -0.51 4.01 3.23 1s4eA1 GLY 75 HA3 -0.17 0.07 0.31 -0.51 4.01 3.71 1s4eA1 VAL 76 H -0.07 0.35 -0.21 -0.55 8.24 7.76 1s4eA1 VAL 76 HA 0.05 0.07 0.56 -0.75 4.13 4.06 1s4eA1 VAL 76 HB -0.05 0.12 0.15 -0.04 2.12 2.29 1s4eA1 VAL 76 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 1s4eA1 VAL 76 HG23 -0.02 0.07 0.09 -0.04 0.95 1.05 1s4eA1 LEU 77 H -0.05 0.39 -0.05 -0.55 8.37 8.12 1s4eA1 LEU 77 HA -0.03 0.04 0.40 -0.75 4.35 4.00 1s4eA1 LEU 77 HB2 -0.05 0.05 0.09 -0.04 1.64 1.70 1s4eA1 LEU 77 HB3 -0.03 0.07 -0.09 -0.04 1.64 1.55 1s4eA1 LEU 77 HG -0.05 -0.03 -0.00 -0.04 1.64 1.52 1s4eA1 LEU 77 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 1s4eA1 LEU 77 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1s4eA1 TRP 78 H 0.05 0.38 -0.33 -0.55 7.97 7.52 1s4eA1 TRP 78 HA -0.08 0.06 0.46 -0.75 4.62 4.29 1s4eA1 TRP 78 HB2 -0.29 0.11 0.14 -0.04 3.23 3.15 1s4eA1 TRP 78 HB3 -0.34 0.05 0.15 -0.04 3.23 3.04 1s4eA1 TRP 78 HD1 0.05 0.04 0.03 -0.04 7.22 7.30 1s4eA1 TRP 78 HE1 0.09 -0.02 -0.02 -0.04 10.20 10.21 1s4eA1 TRP 78 HE3 0.00 0.21 -0.02 -0.04 7.59 7.74 1s4eA1 TRP 78 HZ2 0.07 -0.02 -0.06 -0.04 7.44 7.40 1s4eA1 TRP 78 HZ3 0.09 -0.01 -0.14 -0.04 7.13 7.03 1s4eA1 TRP 78 HH2 0.07 -0.03 -0.07 -0.04 7.19 7.12 1s4eA1 VAL 79 H 0.16 0.31 -0.45 -0.55 8.24 7.71 1s4eA1 VAL 79 HA -0.55 0.03 0.37 -0.75 4.13 3.22 1s4eA1 VAL 79 HB 0.32 0.18 0.16 -0.04 2.12 2.73 1s4eA1 VAL 79 HG13 0.06 0.09 -0.02 -0.04 0.97 1.06 1s4eA1 VAL 79 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 1s4eA1 LEU 80 H -0.02 0.47 -0.16 -0.55 8.37 8.11 1s4eA1 LEU 80 HA 0.16 0.03 0.51 -0.75 4.35 4.29 1s4eA1 LEU 80 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 1s4eA1 LEU 80 HB3 0.05 -0.05 -0.06 -0.04 1.64 1.55 1s4eA1 LEU 80 HG -0.01 0.17 0.01 -0.04 1.64 1.77 1s4eA1 LEU 80 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.67 1s4eA1 LEU 80 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.62 1s4eA1 ILE 81 H -0.09 0.51 -0.19 -0.55 8.25 7.94 1s4eA1 ILE 81 HA -0.07 0.16 0.34 -0.75 4.18 3.86 1s4eA1 ILE 81 HB -0.12 0.08 0.16 -0.04 1.89 1.97 1s4eA1 ILE 81 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.36 1s4eA1 ILE 81 HG13 -0.06 0.00 0.03 -0.04 1.21 1.15 1s4eA1 ILE 81 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1s4eA1 ILE 81 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.66 1s4eA1 GLN 82 H -0.39 0.60 -0.07 -0.55 8.47 8.06 1s4eA1 GLN 82 HA -0.25 0.00 0.35 -0.75 4.36 3.70 1s4eA1 GLN 82 HB2 -0.91 0.19 0.15 -0.04 2.15 1.53 1s4eA1 GLN 82 HB3 -0.46 -0.02 -0.05 -0.04 2.02 1.45 1s4eA1 GLU 83 H -0.17 0.24 -0.65 -0.55 8.60 7.48 1s4eA1 GLU 83 HA -0.16 0.04 0.58 -0.75 4.29 3.99 1s4eA1 GLU 83 HB2 0.00 0.13 0.14 -0.04 2.09 2.33 1s4eA1 GLU 83 HB3 -0.22 -0.11 0.09 -0.04 1.99 1.72 1s4eA1 GLU 83 HG2 -0.12 -0.02 -0.04 -0.04 2.34 2.12 1s4eA1 GLU 83 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1s4eA1 GLY 84 H -0.14 0.45 -0.28 -0.55 8.43 7.91 1s4eA1 GLY 84 HA2 -0.12 0.04 0.27 -0.51 4.01 3.69 1s4eA1 GLY 84 HA3 -0.18 0.02 0.41 -0.51 4.01 3.75 1s4eA1 TYR 85 H -0.21 0.17 -0.25 -0.55 8.29 7.45 1s4eA1 TYR 85 HA -0.04 -0.00 0.37 -0.75 4.56 4.13 1s4eA1 TYR 85 HB2 -0.07 -0.01 -0.07 -0.04 3.06 2.87 1s4eA1 TYR 85 HB3 -0.05 0.01 -0.12 -0.04 2.98 2.78 1s4eA1 TYR 85 HD2 -0.04 0.03 0.02 -0.04 7.15 7.12 1s4eA1 TYR 85 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1s4eA1 LYS 86 H 0.09 0.13 0.12 -0.55 8.42 8.21 1s4eA1 LYS 86 HA -0.03 0.15 0.86 -0.75 4.32 4.54 1s4eA1 ILE 87 H -0.14 0.21 -0.02 -0.55 8.25 7.75 1s4eA1 ILE 87 HA -0.74 0.18 0.74 -0.75 4.18 3.60 1s4eA1 ILE 87 HB -0.59 -0.07 0.10 -0.04 1.89 1.29 1s4eA1 ILE 87 HG12 -0.25 0.15 -0.25 -0.04 1.49 1.10 1s4eA1 ILE 87 HG13 -0.16 -0.04 -0.05 -0.04 1.21 0.91 1s4eA1 ILE 87 HG23 -0.10 0.00 -0.36 -0.04 0.93 0.43 1s4eA1 ILE 87 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 1s4eA1 GLY 88 H -1.23 0.15 0.04 -0.55 8.43 6.84 1s4eA1 GLY 88 HA2 -0.16 0.14 0.53 -0.51 4.01 4.00 1s4eA1 GLY 88 HA3 -0.12 0.00 0.38 -0.51 4.01 3.76 1s4eA1 GLY 89 H 0.08 0.12 0.06 -0.55 8.43 8.15 1s4eA1 GLY 89 HA2 0.04 0.06 0.50 -0.51 4.01 4.09 1s4eA1 GLY 89 HA3 0.06 0.12 0.05 -0.51 4.01 3.73 1s4eA1 LEU 90 H 0.07 0.29 0.22 -0.55 8.37 8.41 1s4eA1 LEU 90 HA 0.08 0.10 1.56 -0.75 4.35 5.34 1s4eA1 LEU 90 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 1s4eA1 LEU 90 HB3 0.11 0.11 0.29 -0.04 1.64 2.10 1s4eA1 LEU 90 HG 0.09 0.01 -0.25 -0.04 1.64 1.45 1s4eA1 LEU 90 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.86 1s4eA1 LEU 90 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 1s4eA1 LYS 91 H 0.05 0.20 -1.70 -0.55 8.42 6.42 1s4eA1 LYS 91 HA 0.07 0.36 0.79 -0.75 4.32 4.79 1s4eA1 LYS 93 HA 0.17 -0.12 0.48 -0.75 4.32 4.09 1s4eA1 ILE 94 H 0.04 0.56 0.37 -0.55 8.25 8.67 1s4eA1 ILE 94 HA 0.01 0.36 0.91 -0.75 4.18 4.70 1s4eA1 ILE 94 HB -0.23 -0.16 0.40 -0.04 1.89 1.86 1s4eA1 ILE 94 HG12 0.25 0.03 -0.04 -0.04 1.49 1.68 1s4eA1 ILE 94 HG13 0.11 0.01 -0.07 -0.04 1.21 1.23 1s4eA1 ILE 94 HG23 -0.30 -0.02 -0.09 -0.04 0.93 0.47 1s4eA1 ILE 94 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 1s4eA1 THR 95 H -0.01 0.68 0.38 -0.55 8.28 8.77 1s4eA1 THR 95 HA -0.06 0.07 0.90 -0.75 4.39 4.55 1s4eA1 THR 95 HB -0.02 -0.06 0.13 -0.04 4.32 4.33 1s4eA1 THR 95 HG23 0.03 0.02 -0.10 -0.04 1.22 1.12 1s4eA1 GLY 96 H -0.05 0.21 0.12 -0.55 8.43 8.17 1s4eA1 GLY 96 HA2 -0.03 0.03 0.36 -0.51 4.01 3.85 1s4eA1 GLY 96 HA3 -0.09 0.08 0.59 -0.51 4.01 4.08 1s4eA1 ASP 97 H -0.01 0.17 0.20 -0.55 8.40 8.22 1s4eA1 ASP 97 HA -0.04 0.10 0.67 -0.75 4.63 4.61 1s4eA1 ASP 97 HB2 -0.00 -0.29 0.28 -0.04 2.71 2.66 1s4eA1 ASP 97 HB3 -0.13 -0.00 -0.09 -0.04 2.70 2.44 1s4eA1 LEU 98 H -0.12 0.38 -0.12 -0.55 8.37 7.96 1s4eA1 LEU 98 HA -0.30 0.06 0.04 -0.75 4.35 3.40 1s4eA1 LEU 98 HB2 -0.19 0.01 -0.40 -0.04 1.64 1.01 1s4eA1 LEU 98 HB3 -0.19 -0.02 -0.20 -0.04 1.64 1.18 1s4eA1 LEU 98 HG -0.25 0.05 -0.38 -0.04 1.64 1.02 1s4eA1 LEU 98 HD13 -0.29 0.03 -0.09 -0.04 0.93 0.54 1s4eA1 LEU 98 HD23 -0.17 0.01 -0.22 -0.04 0.89 0.47 1s4eA1 PRO 99 HA -0.18 0.12 0.51 -0.51 4.44 4.39 1s4eA1 PRO 99 HB2 -0.35 -0.16 -0.09 -0.04 2.28 1.64 1s4eA1 PRO 99 HB3 -0.16 0.12 0.01 -0.04 2.02 1.95 1s4eA1 PRO 99 HG2 -0.30 -0.02 -0.03 -0.04 2.03 1.64 1s4eA1 PRO 99 HG3 -0.10 0.17 0.02 -0.04 2.03 2.08 1s4eA1 PRO 99 HD2 -0.40 -0.03 0.07 -0.04 3.68 3.28 1s4eA1 PRO 99 HD3 -0.48 0.20 0.07 -0.04 3.65 3.40 1s4eA1 LEU 100 H -0.32 0.24 0.14 -0.55 8.37 7.88 1s4eA1 LEU 100 HA -0.29 -0.06 0.57 -0.75 4.35 3.82 1s4eA1 LEU 100 HB2 -0.57 0.08 0.10 -0.04 1.64 1.21 1s4eA1 LEU 100 HB3 -0.30 0.01 -0.09 -0.04 1.64 1.21 1s4eA1 LEU 100 HG -0.43 -0.07 -0.04 -0.04 1.64 1.06 1s4eA1 LEU 100 HD13 -0.76 0.04 -0.07 -0.04 0.93 0.10 1s4eA1 LEU 100 HD23 -0.84 0.01 -0.05 -0.04 0.89 -0.03 1s4eA1 GLY 101 H -0.17 -0.00 0.16 -0.55 8.43 7.87 1s4eA1 GLY 101 HA2 -0.09 -0.03 0.31 -0.51 4.01 3.70 1s4eA1 GLY 101 HA3 -0.08 0.20 0.36 -0.51 4.01 3.98 1s4eA1 ALA 102 H -0.27 0.04 -0.26 -0.55 8.40 7.35 1s4eA1 ALA 102 HA -0.58 0.23 0.53 -0.75 4.34 3.77 1s4eA1 ALA 102 HB3 -0.72 0.03 -0.12 -0.04 1.41 0.56 1s4eA1 GLY 103 H -0.15 -0.09 -0.02 -0.55 8.43 7.62 1s4eA1 GLY 103 HA2 -0.07 -0.01 0.35 -0.51 4.01 3.77 1s4eA1 GLY 103 HA3 -0.05 0.24 0.91 -0.51 4.01 4.60 1s4eA1 LEU 104 H -0.18 -0.03 -0.00 -0.55 8.37 7.61 1s4eA1 LEU 104 HA -0.12 0.48 0.79 -0.75 4.35 4.74 1s4eA1 LEU 104 HB2 -0.23 0.01 0.01 -0.04 1.64 1.39 1s4eA1 LEU 104 HB3 -0.20 0.04 0.10 -0.04 1.64 1.54 1s4eA1 LEU 104 HG -0.18 -0.16 -0.40 -0.04 1.64 0.86 1s4eA1 LEU 104 HD13 -0.26 0.02 -0.15 -0.04 0.93 0.50 1s4eA1 LEU 104 HD23 -0.09 0.06 -0.22 -0.04 0.89 0.60 1s4eA1 SER 105 H -0.11 0.02 -0.37 -0.55 8.46 7.45 1s4eA1 SER 105 HA -0.10 -0.08 0.31 -0.75 4.49 3.88 1s4eA1 SER 105 HB2 -0.06 0.07 -0.08 -0.04 3.95 3.84 1s4eA1 SER 105 HB3 -0.07 0.21 0.12 -0.04 3.93 4.15 1s4eA1 SER 106 H -0.16 -0.01 -0.07 -0.55 8.46 7.68 1s4eA1 SER 106 HA -0.15 0.23 0.43 -0.75 4.49 4.25 1s4eA1 SER 106 HB2 -0.25 0.14 -0.08 -0.04 3.95 3.72 1s4eA1 SER 106 HB3 -0.23 0.20 -0.05 -0.04 3.93 3.81 1s4eA1 SER 107 H -0.14 -0.04 -0.20 -0.55 8.46 7.54 1s4eA1 SER 107 HA -0.35 0.11 0.42 -0.75 4.49 3.92 1s4eA1 SER 107 HB2 -0.03 0.14 -0.09 -0.04 3.95 3.93 1s4eA1 SER 107 HB3 -0.11 0.07 0.04 -0.04 3.93 3.90 1s4eA1 ALA 108 H -0.05 0.04 -0.21 -0.55 8.40 7.64 1s4eA1 ALA 108 HA 0.00 0.07 0.28 -0.75 4.34 3.94 1s4eA1 ALA 108 HB3 -0.00 0.03 -0.12 -0.04 1.41 1.27 1s4eA1 SER 109 H -0.05 0.37 -0.23 -0.55 8.46 8.01 1s4eA1 SER 109 HA -0.01 0.16 0.31 -0.75 4.49 4.20 1s4eA1 SER 109 HB2 -0.07 0.14 -0.03 -0.04 3.95 3.95 1s4eA1 SER 109 HB3 -0.06 -0.10 0.09 -0.04 3.93 3.82 1s4eA1 PHE 110 H 0.07 0.47 -0.31 -0.55 8.34 8.01 1s4eA1 PHE 110 HA -0.06 0.05 0.34 -0.75 4.62 4.19 1s4eA1 PHE 110 HB2 -0.16 0.03 0.08 -0.04 3.15 3.05 1s4eA1 PHE 110 HB3 -0.19 0.04 0.14 -0.04 3.06 3.00 1s4eA1 PHE 110 HD2 -0.08 -0.00 -0.03 -0.04 7.28 7.13 1s4eA1 PHE 110 HE2 0.25 0.03 -0.08 -0.04 7.38 7.54 1s4eA1 PHE 110 HZ 0.27 -0.00 -0.09 -0.04 7.32 7.46 1s4eA1 GLU 111 H -0.01 0.60 0.02 -0.55 8.60 8.67 1s4eA1 GLU 111 HA -0.14 0.04 0.40 -0.75 4.29 3.84 1s4eA1 GLU 111 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1s4eA1 GLU 111 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 1s4eA1 GLU 111 HG2 0.10 0.05 0.03 -0.04 2.34 2.48 1s4eA1 GLU 111 HG3 0.13 -0.06 0.04 -0.04 2.34 2.40 1s4eA1 VAL 112 H -0.02 0.59 -0.14 -0.55 8.24 8.12 1s4eA1 VAL 112 HA -0.03 0.02 0.33 -0.75 4.13 3.69 1s4eA1 VAL 112 HB -0.02 -0.00 0.02 -0.04 2.12 2.07 1s4eA1 VAL 112 HG13 0.00 0.13 0.04 -0.04 0.97 1.10 1s4eA1 VAL 112 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1s4eA1 GLY 113 H -0.01 0.36 -0.38 -0.55 8.43 7.86 1s4eA1 GLY 113 HA2 -0.01 0.06 0.53 -0.51 4.01 4.08 1s4eA1 GLY 113 HA3 0.03 0.09 0.27 -0.51 4.01 3.89 1s4eA1 ILE 114 H -0.11 0.52 -0.17 -0.55 8.25 7.94 1s4eA1 ILE 114 HA -0.04 0.05 0.47 -0.75 4.18 3.90 1s4eA1 ILE 114 HB -0.20 0.18 0.22 -0.04 1.89 2.05 1s4eA1 ILE 114 HG12 -0.38 0.10 0.04 -0.04 1.49 1.21 1s4eA1 ILE 114 HG13 -0.70 -0.11 -0.05 -0.04 1.21 0.32 1s4eA1 ILE 114 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1s4eA1 ILE 114 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 1s4eA1 LEU 115 H -0.06 0.55 0.02 -0.55 8.37 8.33 1s4eA1 LEU 115 HA -0.05 0.01 0.25 -0.75 4.35 3.81 1s4eA1 LEU 115 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 1s4eA1 LEU 115 HB3 -0.05 0.08 0.07 -0.04 1.64 1.71 1s4eA1 LEU 115 HG -0.07 -0.02 -0.02 -0.04 1.64 1.49 1s4eA1 LEU 115 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 1s4eA1 LEU 115 HD23 -0.09 -0.02 -0.21 -0.04 0.89 0.54 1s4eA1 GLU 116 H -0.04 0.44 -0.45 -0.55 8.60 8.00 1s4eA1 GLU 116 HA -0.05 -0.03 0.36 -0.75 4.29 3.82 1s4eA1 GLU 116 HB2 -0.05 0.03 0.05 -0.04 2.09 2.08 1s4eA1 GLU 116 HB3 -0.03 0.11 0.04 -0.04 1.99 2.06 1s4eA1 GLU 116 HG2 -0.05 -0.00 -0.13 -0.04 2.34 2.12 1s4eA1 GLU 116 HG3 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1s4eA1 VAL 117 H -0.02 0.43 -0.27 -0.55 8.24 7.84 1s4eA1 VAL 117 HA -0.01 0.07 0.55 -0.75 4.13 3.99 1s4eA1 VAL 117 HB 0.01 0.16 0.18 -0.04 2.12 2.43 1s4eA1 VAL 117 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1s4eA1 VAL 117 HG23 0.01 0.08 0.04 -0.04 0.95 1.04 1s4eA1 LEU 118 H 0.01 0.41 -0.19 -0.55 8.37 8.05 1s4eA1 LEU 118 HA 0.21 0.02 0.45 -0.75 4.35 4.28 1s4eA1 LEU 118 HB2 -0.00 0.12 0.06 -0.04 1.64 1.78 1s4eA1 LEU 118 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.63 1s4eA1 LEU 118 HG 0.03 0.13 -0.01 -0.04 1.64 1.75 1s4eA1 LEU 118 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 1s4eA1 LEU 118 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.86 1s4eA1 ASN 119 H -0.03 0.54 -0.06 -0.55 8.53 8.43 1s4eA1 ASN 119 HA -0.07 -0.09 0.33 -0.75 4.76 4.18 1s4eA1 ASN 119 HB2 -0.09 0.05 0.05 -0.04 2.88 2.84 1s4eA1 ASN 119 HB3 -0.06 0.13 0.12 -0.04 2.79 2.94 1s4eA1 ASN 119 HD21 -0.06 0.00 -0.07 -0.04 7.03 6.86 1s4eA1 ASN 119 HD22 -0.06 0.09 -0.10 -0.04 7.74 7.63 1s4eA1 GLN 120 H -0.03 0.45 -0.46 -0.55 8.47 7.89 1s4eA1 GLN 120 HA -0.04 -0.00 0.47 -0.75 4.36 4.04 1s4eA1 GLN 120 HB2 -0.04 0.14 0.20 -0.04 2.15 2.41 1s4eA1 GLN 120 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.91 1s4eA1 GLN 120 HG2 -0.04 0.02 0.02 -0.04 2.40 2.36 1s4eA1 GLN 120 HG3 -0.04 0.01 0.00 -0.04 2.39 2.33 1s4eA1 GLN 120 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 1s4eA1 GLN 120 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 1s4eA1 LEU 121 H -0.06 0.60 0.06 -0.55 8.37 8.42 1s4eA1 LEU 121 HA -0.16 0.02 0.37 -0.75 4.35 3.83 1s4eA1 LEU 121 HB2 -0.26 -0.03 0.22 -0.04 1.64 1.52 1s4eA1 LEU 121 HB3 -0.57 -0.03 0.03 -0.04 1.64 1.03 1s4eA1 LEU 121 HG -0.09 0.11 0.14 -0.04 1.64 1.76 1s4eA1 LEU 121 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.75 1s4eA1 LEU 121 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.72 1s4eA1 TYR 122 H 0.01 0.36 0.05 -0.55 8.29 8.15 1s4eA1 TYR 122 HA -0.01 0.08 0.44 -0.75 4.56 4.31 1s4eA1 TYR 122 HB2 -0.03 0.04 0.06 -0.04 3.06 3.10 1s4eA1 TYR 122 HB3 -0.00 0.14 0.20 -0.04 2.98 3.28 1s4eA1 TYR 122 HD2 -0.01 0.05 0.03 -0.04 7.15 7.17 1s4eA1 TYR 122 HE2 -0.00 0.05 -0.09 -0.04 6.85 6.76 1s4eA1 ASN 123 H -0.01 0.25 -1.01 -0.55 8.53 7.22 1s4eA1 ASN 123 HA -0.01 0.13 0.33 -0.75 4.76 4.45 1s4eA1 ASN 123 HB2 -0.00 0.09 -0.05 -0.04 2.88 2.87 1s4eA1 ASN 123 HB3 0.02 0.01 0.05 -0.04 2.79 2.83 1s4eA1 LEU 124 H -0.01 0.25 -0.09 -0.55 8.37 7.98 1s4eA1 LEU 124 HA 0.03 0.16 0.41 -0.75 4.35 4.20 1s4eA1 LEU 124 HB2 -0.16 -0.11 0.01 -0.04 1.64 1.34 1s4eA1 LEU 124 HB3 -0.32 -0.05 0.00 -0.04 1.64 1.23 1s4eA1 LEU 124 HG -0.02 0.09 -0.24 -0.04 1.64 1.44 1s4eA1 LEU 124 HD13 -0.40 -0.03 -0.17 -0.04 0.93 0.29 1s4eA1 LEU 124 HD23 0.07 0.05 -0.14 -0.04 0.89 0.83 1s4eA1 ASN 125 H -0.02 0.17 -0.31 -0.55 8.53 7.82 1s4eA1 ASN 125 HA -0.02 0.02 0.21 -0.75 4.76 4.21 1s4eA1 ILE 126 H -0.08 0.02 -0.34 -0.55 8.25 7.30 1s4eA1 ILE 126 HA 0.01 0.10 0.52 -0.75 4.18 4.05 1s4eA1 ILE 126 HB -0.12 -0.04 -0.03 -0.04 1.89 1.65 1s4eA1 ILE 126 HG12 -0.48 0.04 -0.07 -0.04 1.49 0.94 1s4eA1 ILE 126 HG13 -0.31 0.01 -0.19 -0.04 1.21 0.68 1s4eA1 ILE 126 HG23 -0.03 0.02 -0.22 -0.04 0.93 0.67 1s4eA1 ILE 126 HD13 -0.51 -0.01 -0.10 -0.04 0.88 0.23 1s4eA1 ASP 127 H 0.03 0.11 0.17 -0.55 8.40 8.17 1s4eA1 ASP 127 HA -0.01 0.20 0.44 -0.75 4.63 4.50 1s4eA1 ASP 127 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 1s4eA1 ASP 127 HB3 0.04 0.08 0.16 -0.04 2.70 2.94 1s4eA1 PRO 128 HA -0.19 0.11 0.21 -0.51 4.44 4.07 1s4eA1 PRO 128 HB2 -0.68 0.01 -0.05 -0.04 2.28 1.52 1s4eA1 PRO 128 HB3 -0.58 0.15 0.05 -0.04 2.02 1.60 1s4eA1 PRO 128 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1s4eA1 PRO 128 HG3 -0.16 0.13 0.08 -0.04 2.03 2.04 1s4eA1 PRO 128 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 1s4eA1 PRO 128 HD3 -0.06 0.23 0.21 -0.04 3.65 4.00 1s4eA1 LEU 129 H 0.16 0.15 -0.13 -0.55 8.37 8.00 1s4eA1 LEU 129 HA 0.44 0.09 0.39 -0.75 4.35 4.51 1s4eA1 LEU 129 HB2 0.39 0.06 0.07 -0.04 1.64 2.12 1s4eA1 LEU 129 HB3 0.20 0.00 0.06 -0.04 1.64 1.86 1s4eA1 LEU 129 HG 0.19 -0.08 0.03 -0.04 1.64 1.74 1s4eA1 LEU 129 HD13 0.15 0.02 0.01 -0.04 0.93 1.07 1s4eA1 LEU 129 HD23 0.12 0.01 -0.21 -0.04 0.89 0.78 1s4eA1 LYS 130 H 0.09 0.19 -0.13 -0.55 8.42 8.02 1s4eA1 LYS 130 HA 0.09 0.04 0.63 -0.75 4.32 4.32 1s4eA1 LYS 130 HB2 0.07 0.06 0.09 -0.04 1.87 2.05 1s4eA1 LYS 130 HB3 0.08 0.05 -0.10 -0.04 1.79 1.78 1s4eA1 LYS 130 HG2 0.08 -0.01 0.03 -0.04 1.46 1.52 1s4eA1 LYS 130 HG3 0.08 -0.03 0.00 -0.04 1.46 1.47 1s4eA1 LYS 130 HD2 0.07 0.02 -0.00 -0.04 1.69 1.74 1s4eA1 LYS 130 HD3 0.10 -0.01 0.02 -0.04 1.68 1.75 1s4eA1 LYS 130 HE2 0.21 -0.00 -0.05 -0.04 2.99 3.11 1s4eA1 LYS 130 HE3 0.13 -0.03 -0.03 -0.04 2.99 3.01 1s4eA1 LYS 131 H 0.00 0.40 -0.31 -0.55 8.42 7.96 1s4eA1 LYS 131 HA -0.02 0.03 0.31 -0.75 4.32 3.88 1s4eA1 LYS 131 HB2 -0.09 0.26 0.09 -0.04 1.87 2.09 1s4eA1 LYS 131 HB3 -0.06 -0.05 -0.06 -0.04 1.79 1.58 1s4eA1 LYS 131 HG2 -0.08 -0.06 -0.13 -0.04 1.46 1.15 1s4eA1 LYS 131 HG3 -0.08 0.07 -0.34 -0.04 1.46 1.06 1s4eA1 LYS 131 HD2 -0.12 0.01 -0.04 -0.04 1.69 1.50 1s4eA1 LYS 131 HD3 -0.09 -0.05 -0.08 -0.04 1.68 1.42 1s4eA1 LYS 131 HE2 -0.09 -0.05 -0.05 -0.04 2.99 2.76 1s4eA1 LYS 131 HE3 -0.10 0.17 -0.11 -0.04 2.99 2.91 1s4eA1 ALA 132 H 0.07 0.36 -0.39 -0.55 8.40 7.89 1s4eA1 ALA 132 HA 0.06 0.04 0.36 -0.75 4.34 4.04 1s4eA1 ALA 132 HB3 0.17 0.03 -0.08 -0.04 1.41 1.49 1s4eA1 LEU 133 H 0.11 0.49 -0.01 -0.55 8.37 8.41 1s4eA1 LEU 133 HA 0.10 -0.01 0.44 -0.75 4.35 4.12 1s4eA1 LEU 133 HB2 0.09 0.05 0.14 -0.04 1.64 1.88 1s4eA1 LEU 133 HB3 0.08 -0.00 0.04 -0.04 1.64 1.72 1s4eA1 LEU 133 HG 0.12 0.18 0.09 -0.04 1.64 1.99 1s4eA1 LEU 133 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.93 1s4eA1 LEU 133 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1s4eA1 LEU 134 H 0.07 0.62 -0.35 -0.55 8.37 8.16 1s4eA1 LEU 134 HA 0.07 0.07 0.51 -0.75 4.35 4.25 1s4eA1 LEU 134 HB2 0.03 0.16 0.07 -0.04 1.64 1.86 1s4eA1 LEU 134 HB3 0.04 -0.04 -0.10 -0.04 1.64 1.50 1s4eA1 LEU 134 HG 0.08 0.01 -0.03 -0.04 1.64 1.65 1s4eA1 LEU 134 HD13 0.08 -0.01 -0.15 -0.04 0.93 0.81 1s4eA1 LEU 134 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1s4eA1 ALA 135 H 0.05 0.46 -0.14 -0.55 8.40 8.23 1s4eA1 ALA 135 HA 0.06 0.06 0.46 -0.75 4.34 4.17 1s4eA1 ALA 135 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1s4eA1 LYS 136 H 0.08 0.48 -0.24 -0.55 8.42 8.19 1s4eA1 LYS 136 HA 0.09 -0.00 0.46 -0.75 4.32 4.11 1s4eA1 LYS 136 HB2 0.09 -0.07 0.05 -0.04 1.87 1.90 1s4eA1 LYS 136 HB3 0.09 0.12 0.08 -0.04 1.79 2.04 1s4eA1 LYS 136 HG2 0.09 -0.01 -0.03 -0.04 1.46 1.46 1s4eA1 LYS 136 HG3 0.08 0.06 -0.06 -0.04 1.46 1.50 1s4eA1 LYS 136 HD2 0.09 -0.06 -0.09 -0.04 1.69 1.59 1s4eA1 LYS 136 HD3 0.09 0.06 -0.11 -0.04 1.68 1.68 1s4eA1 LYS 136 HE2 0.07 -0.03 -0.16 -0.04 2.99 2.82 1s4eA1 LYS 136 HE3 0.08 -0.07 -0.08 -0.04 2.99 2.89 1s4eA1 LYS 137 H 0.11 0.38 -0.26 -0.55 8.42 8.11 1s4eA1 LYS 137 HA 0.15 0.04 0.57 -0.75 4.32 4.32 1s4eA1 ALA 138 H 0.17 0.37 -0.31 -0.55 8.40 8.08 1s4eA1 ALA 138 HA 0.36 0.09 0.43 -0.75 4.34 4.48 1s4eA1 ALA 138 HB3 0.15 0.02 -0.07 -0.04 1.41 1.47 1s4eA1 GLU 139 H 0.13 0.31 -0.28 -0.55 8.60 8.22 1s4eA1 GLU 139 HA 0.12 -0.05 0.47 -0.75 4.29 4.08 1s4eA1 GLU 139 HB2 0.16 -0.06 0.04 -0.04 2.09 2.19 1s4eA1 GLU 139 HB3 0.10 0.10 0.09 -0.04 1.99 2.24 1s4eA1 GLU 139 HG2 0.08 0.24 -0.16 -0.04 2.34 2.46 1s4eA1 GLU 139 HG3 0.14 -0.08 0.03 -0.04 2.34 2.39 1s4eA1 ASN 140 H 0.11 0.30 -0.20 -0.55 8.53 8.20 1s4eA1 ASN 140 HA 0.05 0.14 0.49 -0.75 4.76 4.69 1s4eA1 ASN 140 HB2 0.11 0.00 0.19 -0.04 2.88 3.14 1s4eA1 ASN 140 HB3 0.08 -0.06 -0.07 -0.04 2.79 2.69 1s4eA1 ASN 140 HD21 0.07 -0.07 0.13 -0.04 7.03 7.13 1s4eA1 ASN 140 HD22 0.06 0.32 -0.07 -0.04 7.74 8.02 1s4eA1 GLU 141 H 0.12 0.48 0.02 -0.55 8.60 8.67 1s4eA1 GLU 141 HA 0.00 0.08 0.55 -0.75 4.29 4.16 1s4eA1 GLU 141 HB2 0.23 0.04 0.02 -0.04 2.09 2.34 1s4eA1 GLU 141 HB3 0.15 -0.05 0.02 -0.04 1.99 2.07 1s4eA1 GLU 141 HG2 0.18 -0.08 0.05 -0.04 2.34 2.45 1s4eA1 GLU 141 HG3 0.36 -0.01 0.03 -0.04 2.34 2.68 1s4eA1 PHE 142 H 0.01 0.25 0.02 -0.55 8.34 8.07 1s4eA1 PHE 142 HA -0.60 0.10 0.62 -0.75 4.62 3.98 1s4eA1 PHE 142 HB2 -0.74 -0.02 0.15 -0.04 3.15 2.51 1s4eA1 PHE 142 HB3 -0.23 0.03 0.25 -0.04 3.06 3.07 1s4eA1 PHE 142 HD2 -0.94 0.00 -0.12 -0.04 7.28 6.19 1s4eA1 PHE 142 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 1s4eA1 PHE 142 HZ -0.17 0.05 -0.42 -0.04 7.32 6.73 1s4eA1 VAL 143 H 0.07 0.30 0.15 -0.55 8.24 8.21 1s4eA1 VAL 143 HA -0.20 -0.01 0.62 -0.75 4.13 3.79 1s4eA1 VAL 143 HB -0.04 0.14 0.07 -0.04 2.12 2.25 1s4eA1 VAL 143 HG13 -0.25 -0.05 -0.03 -0.04 0.97 0.60 1s4eA1 VAL 143 HG23 -0.18 0.00 -0.06 -0.04 0.95 0.66 1s4eA1 GLY 144 H -0.13 -0.00 0.01 -0.55 8.43 7.76 1s4eA1 GLY 144 HA2 -0.09 0.30 0.21 -0.51 4.01 3.92 1s4eA1 GLY 144 HA3 -0.09 -0.08 0.33 -0.51 4.01 3.66 1s4eA1 VAL 145 H -0.01 0.81 -0.20 -0.55 8.24 8.29 1s4eA1 VAL 145 HA -0.00 0.18 0.80 -0.75 4.13 4.36 1s4eA1 VAL 145 HB 0.05 0.04 -0.01 -0.04 2.12 2.16 1s4eA1 VAL 145 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 1s4eA1 VAL 145 HG23 0.01 -0.04 -0.23 -0.04 0.95 0.64 1s4eA1 PRO 146 HA 0.06 0.12 0.34 -0.51 4.44 4.44 1s4eA1 PRO 146 HB2 0.18 -0.08 -0.07 -0.04 2.28 2.27 1s4eA1 PRO 146 HB3 0.07 0.06 0.05 -0.04 2.02 2.15 1s4eA1 PRO 146 HG2 0.12 -0.05 0.08 -0.04 2.03 2.14 1s4eA1 PRO 146 HG3 0.04 0.11 0.08 -0.04 2.03 2.23 1s4eA1 PRO 146 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 1s4eA1 PRO 146 HD3 0.01 0.32 0.36 -0.04 3.65 4.30 1s4eA1 CYS 147 H 0.09 0.24 0.11 -0.55 8.50 8.39 1s4eA1 CYS 147 HA 0.19 -0.10 0.45 -0.75 4.58 4.37 1s4eA1 CYS 147 HB2 -0.00 -0.18 0.01 -0.04 2.97 2.75 1s4eA1 CYS 147 HB3 -0.06 0.27 -0.15 -0.04 2.97 2.99 1s4eA1 GLY 148 H 0.16 -0.01 0.08 -0.55 8.43 8.11 1s4eA1 GLY 148 HA2 0.05 0.25 0.27 -0.51 4.01 4.06 1s4eA1 GLY 148 HA3 0.02 -0.12 0.28 -0.51 4.01 3.68 1s4eA1 ILE 149 H -0.01 0.18 0.11 -0.55 8.25 7.98 1s4eA1 ILE 149 HA 0.06 0.20 0.34 -0.75 4.18 4.03 1s4eA1 ILE 149 HB 0.04 0.10 0.06 -0.04 1.89 2.05 1s4eA1 ILE 149 HG12 0.14 -0.15 0.07 -0.04 1.49 1.51 1s4eA1 ILE 149 HG13 0.10 0.08 -0.06 -0.04 1.21 1.30 1s4eA1 ILE 149 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.74 1s4eA1 ILE 149 HD13 0.13 0.03 -0.06 -0.04 0.88 0.94 1s4eA1 LEU 150 H -0.01 0.01 -0.38 -0.55 8.37 7.44 1s4eA1 LEU 150 HA -0.04 0.13 0.15 -0.75 4.35 3.83 1s4eA1 LEU 150 HB2 -0.04 -0.10 0.05 -0.04 1.64 1.51 1s4eA1 LEU 150 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.57 1s4eA1 LEU 150 HG -0.06 0.03 -0.00 -0.04 1.64 1.56 1s4eA1 LEU 150 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1s4eA1 LEU 150 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 1s4eA1 ASP 151 H 0.02 0.13 -0.21 -0.55 8.40 7.79 1s4eA1 ASP 151 HA 0.01 0.08 0.15 -0.75 4.63 4.12 1s4eA1 ASP 151 HB2 0.01 0.07 0.00 -0.04 2.71 2.75 1s4eA1 ASP 151 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.59 1s4eA1 GLN 152 H 0.07 0.14 -0.15 -0.55 8.47 7.98 1s4eA1 GLN 152 HA 0.04 0.09 0.33 -0.75 4.36 4.07 1s4eA1 GLN 152 HB2 0.10 0.03 0.04 -0.04 2.15 2.28 1s4eA1 GLN 152 HB3 0.08 0.05 0.04 -0.04 2.02 2.15 1s4eA1 GLN 152 HG2 0.06 0.03 -0.14 -0.04 2.40 2.31 1s4eA1 GLN 152 HG3 0.04 -0.03 -0.06 -0.04 2.39 2.30 1s4eA1 GLN 152 HE21 0.06 0.04 -0.09 -0.04 6.97 6.93 1s4eA1 GLN 152 HE22 0.07 0.06 -0.21 -0.04 7.69 7.56 1s4eA1 PHE 153 H 0.22 0.43 -0.26 -0.55 8.34 8.18 1s4eA1 PHE 153 HA 0.19 0.05 0.40 -0.75 4.62 4.50 1s4eA1 PHE 153 HB2 -0.03 -0.01 0.00 -0.04 3.15 3.08 1s4eA1 PHE 153 HB3 -0.04 0.08 -0.01 -0.04 3.06 3.05 1s4eA1 PHE 153 HD2 -0.15 0.02 -0.26 -0.04 7.28 6.85 1s4eA1 PHE 153 HE2 -0.60 0.05 -0.16 -0.04 7.38 6.63 1s4eA1 PHE 153 HZ -1.32 0.01 -0.15 -0.04 7.32 5.81 1s4eA1 ALA 154 H 0.20 0.46 -0.12 -0.55 8.40 8.39 1s4eA1 ALA 154 HA 0.18 0.07 0.17 -0.75 4.34 4.00 1s4eA1 ALA 154 HB3 0.07 0.02 -0.00 -0.04 1.41 1.45 1s4eA1 VAL 155 H 0.04 0.34 -0.33 -0.55 8.24 7.74 1s4eA1 VAL 155 HA -0.02 0.14 0.22 -0.75 4.13 3.71 1s4eA1 VAL 155 HB -0.00 -0.03 0.00 -0.04 2.12 2.05 1s4eA1 VAL 155 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1s4eA1 VAL 155 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.74 1s4eA1 VAL 156 H -0.03 0.29 -0.39 -0.55 8.24 7.57 1s4eA1 VAL 156 HA -0.15 0.01 0.86 -0.75 4.13 4.10 1s4eA1 VAL 156 HB -0.14 0.03 0.15 -0.04 2.12 2.12 1s4eA1 VAL 156 HG13 -0.50 0.03 -0.06 -0.04 0.97 0.40 1s4eA1 VAL 156 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.80 1s4eA1 PHE 157 H -0.06 0.68 0.05 -0.55 8.34 8.46 1s4eA1 PHE 157 HA -0.17 0.10 0.49 -0.75 4.62 4.28 1s4eA1 PHE 157 HB2 -0.85 0.11 -0.02 -0.04 3.15 2.34 1s4eA1 PHE 157 HB3 -0.40 -0.06 0.02 -0.04 3.06 2.59 1s4eA1 PHE 157 HD2 -0.74 0.08 0.01 -0.04 7.28 6.59 1s4eA1 PHE 157 HE2 -0.25 -0.02 -0.09 -0.04 7.38 6.98 1s4eA1 PHE 157 HZ -0.12 -0.15 -0.14 -0.04 7.32 6.87 1s4eA1 GLY 158 H 0.01 0.17 -0.37 -0.55 8.43 7.69 1s4eA1 GLY 158 HA2 0.14 -0.03 0.30 -0.51 4.01 3.91 1s4eA1 GLY 158 HA3 0.04 0.14 0.19 -0.51 4.01 3.87 1s4eA1 LYS 159 H 0.14 0.23 0.19 -0.55 8.42 8.42 1s4eA1 LYS 159 HA -0.03 0.01 0.62 -0.75 4.32 4.18 1s4eA1 LYS 159 HB2 -0.25 0.16 -0.13 -0.04 1.87 1.61 1s4eA1 LYS 159 HB3 -0.14 -0.06 -0.04 -0.04 1.79 1.52 1s4eA1 LYS 159 HG2 -0.13 -0.14 -0.06 -0.04 1.46 1.09 1s4eA1 LYS 159 HG3 -0.23 0.04 0.02 -0.04 1.46 1.25 1s4eA1 LYS 159 HD2 -1.12 0.03 -0.08 -0.04 1.69 0.48 1s4eA1 LYS 159 HD3 -0.24 -0.06 -0.15 -0.04 1.68 1.18 1s4eA1 LYS 159 HE2 -0.15 -0.03 -0.04 -0.04 2.99 2.73 1s4eA1 LYS 159 HE3 -0.29 0.03 -0.03 -0.04 2.99 2.66 1s4eA1 LYS 160 H -0.02 0.08 -0.02 -0.55 8.42 7.90 1s4eA1 LYS 160 HA 0.02 0.04 0.04 -0.75 4.32 3.67 1s4eA1 ASP 161 H 0.02 0.01 -0.06 -0.55 8.40 7.82 1s4eA1 ASP 161 HA 0.07 0.39 1.07 -0.75 4.63 5.41 1s4eA1 ASP 161 HB2 0.05 -0.09 0.15 -0.04 2.71 2.78 1s4eA1 ASP 161 HB3 0.08 0.05 0.26 -0.04 2.70 3.05 1s4eA1 ASN 162 H 0.08 0.68 -0.35 -0.55 8.53 8.40 1s4eA1 ASN 162 HA 0.18 0.07 0.93 -0.75 4.76 5.19 1s4eA1 ASN 162 HB2 0.14 0.05 -0.14 -0.04 2.88 2.89 1s4eA1 ASN 162 HB3 0.31 0.06 -0.06 -0.04 2.79 3.06 1s4eA1 ASN 162 HD21 0.09 -0.02 -0.26 -0.04 7.03 6.80 1s4eA1 ASN 162 HD22 0.20 -0.05 -0.60 -0.04 7.74 7.24 1s4eA1 VAL 163 H 0.20 0.50 0.30 -0.55 8.24 8.70 1s4eA1 VAL 163 HA 0.12 0.29 0.80 -0.75 4.13 4.59 1s4eA1 VAL 163 HB 0.12 -0.01 0.02 -0.04 2.12 2.21 1s4eA1 VAL 163 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.93 1s4eA1 VAL 163 HG23 0.19 0.01 -0.10 -0.04 0.95 1.01 1s4eA1 ILE 164 H 0.12 0.64 0.17 -0.55 8.25 8.63 1s4eA1 ILE 164 HA 0.07 0.23 0.96 -0.75 4.18 4.69 1s4eA1 ILE 164 HB 0.14 -0.07 0.08 -0.04 1.89 1.99 1s4eA1 ILE 164 HG12 0.20 0.06 -0.26 -0.04 1.49 1.44 1s4eA1 ILE 164 HG13 0.19 -0.07 -0.22 -0.04 1.21 1.07 1s4eA1 ILE 164 HG23 -0.02 0.00 -0.25 -0.04 0.93 0.63 1s4eA1 ILE 164 HD13 0.20 -0.02 -0.28 -0.04 0.88 0.74 1s4eA1 PHE 165 H 0.21 0.37 0.20 -0.55 8.34 8.57 1s4eA1 PHE 165 HA -0.01 0.13 0.76 -0.75 4.62 4.74 1s4eA1 PHE 165 HB2 -0.02 0.00 0.06 -0.04 3.15 3.16 1s4eA1 PHE 165 HB3 -0.02 0.02 0.15 -0.04 3.06 3.18 1s4eA1 PHE 165 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.10 1s4eA1 PHE 165 HE2 -0.18 -0.04 -0.14 -0.04 7.38 6.98 1s4eA1 PHE 165 HZ -0.61 -0.03 -0.10 -0.04 7.32 6.54 1s4eA1 LEU 166 H -0.46 0.60 0.26 -0.55 8.37 8.22 1s4eA1 LEU 166 HA -0.40 0.21 0.76 -0.75 4.35 4.17 1s4eA1 LEU 166 HB2 -0.47 0.14 -0.17 -0.04 1.64 1.10 1s4eA1 LEU 166 HB3 -0.44 -0.16 -0.08 -0.04 1.64 0.92 1s4eA1 LEU 166 HG -1.59 0.07 -0.23 -0.04 1.64 -0.15 1s4eA1 LEU 166 HD13 -0.81 -0.03 -0.22 -0.04 0.93 -0.18 1s4eA1 LEU 166 HD23 -0.41 0.02 -0.44 -0.04 0.89 0.01 1s4eA1 ASP 167 H -0.33 0.70 0.11 -0.55 8.40 8.33 1s4eA1 ASP 167 HA -0.16 0.11 0.76 -0.75 4.63 4.59 1s4eA1 ASP 167 HB2 0.06 0.09 0.10 -0.04 2.71 2.91 1s4eA1 ASP 167 HB3 -0.06 -0.03 0.24 -0.04 2.70 2.81 1s4eA1 THR 168 H -0.21 0.63 0.01 -0.55 8.28 8.16 1s4eA1 THR 168 HA -0.16 0.07 0.21 -0.75 4.39 3.76 1s4eA1 THR 168 HB -0.07 -0.03 0.13 -0.04 4.32 4.31 1s4eA1 THR 168 HG23 -0.21 0.00 -0.07 -0.04 1.22 0.90 1s4eA1 GLN 169 H -0.07 0.11 -0.34 -0.55 8.47 7.62 1s4eA1 GLN 169 HA 0.08 0.14 0.70 -0.75 4.36 4.53 1s4eA1 GLN 169 HB2 -0.00 0.19 0.19 -0.04 2.15 2.48 1s4eA1 GLN 169 HB3 -0.05 -0.07 0.04 -0.04 2.02 1.90 1s4eA1 GLN 169 HG2 -0.08 0.01 -0.16 -0.04 2.40 2.13 1s4eA1 GLN 169 HG3 -0.17 0.05 0.06 -0.04 2.39 2.30 1s4eA1 GLN 169 HE21 -0.03 -0.08 -0.09 -0.04 6.97 6.73 1s4eA1 GLN 169 HE22 -0.10 0.10 -0.09 -0.04 7.69 7.55 1s4eA1 THR 170 H -0.04 0.13 -0.15 -0.55 8.28 7.66 1s4eA1 THR 170 HA -0.02 0.25 0.62 -0.75 4.39 4.49 1s4eA1 THR 170 HB -0.01 0.05 0.09 -0.04 4.32 4.41 1s4eA1 THR 170 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 1s4eA1 LEU 171 H -0.04 0.16 -0.21 -0.55 8.37 7.73 1s4eA1 LEU 171 HA -0.09 -0.00 0.17 -0.75 4.35 3.67 1s4eA1 LEU 171 HB2 0.05 0.12 0.01 -0.04 1.64 1.78 1s4eA1 LEU 171 HB3 0.07 -0.05 0.14 -0.04 1.64 1.77 1s4eA1 LEU 171 HG 0.01 0.05 -0.23 -0.04 1.64 1.43 1s4eA1 LEU 171 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.89 1s4eA1 LEU 171 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1s4eA1 GLN 172 H -0.05 0.07 -0.25 -0.55 8.47 7.69 1s4eA1 GLN 172 HA -0.06 0.17 0.76 -0.75 4.36 4.47 1s4eA1 GLN 172 HB2 -0.01 -0.13 0.11 -0.04 2.15 2.07 1s4eA1 GLN 172 HB3 -0.03 0.05 -0.04 -0.04 2.02 1.97 1s4eA1 GLN 172 HG2 -0.01 -0.00 -0.14 -0.04 2.40 2.21 1s4eA1 GLN 172 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1s4eA1 GLN 172 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.83 1s4eA1 GLN 172 HE22 0.00 0.37 -0.35 -0.04 7.69 7.67 1s4eA1 TYR 173 H -0.37 0.22 0.15 -0.55 8.29 7.74 1s4eA1 TYR 173 HA -0.15 0.24 0.96 -0.75 4.56 4.86 1s4eA1 TYR 173 HB2 -0.14 0.09 -0.04 -0.04 3.06 2.93 1s4eA1 TYR 173 HB3 -0.19 -0.10 -0.18 -0.04 2.98 2.47 1s4eA1 TYR 173 HD2 -0.22 0.04 -0.21 -0.04 7.15 6.73 1s4eA1 TYR 173 HE2 0.08 0.00 -0.02 -0.04 6.85 6.87 1s4eA1 GLU 174 H 0.12 0.65 0.26 -0.55 8.60 9.08 1s4eA1 GLU 174 HA 0.03 0.08 0.78 -0.75 4.29 4.43 1s4eA1 GLU 174 HB2 0.12 0.00 -0.24 -0.04 2.09 1.93 1s4eA1 GLU 174 HB3 0.22 -0.07 0.03 -0.04 1.99 2.13 1s4eA1 GLU 174 HG2 0.09 0.21 -0.15 -0.04 2.34 2.45 1s4eA1 GLU 174 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 1s4eA1 TYR 175 H 0.19 0.12 0.13 -0.55 8.29 8.19 1s4eA1 TYR 175 HA 0.16 0.26 0.85 -0.75 4.56 5.08 1s4eA1 TYR 175 HB2 0.12 -0.05 0.11 -0.04 3.06 3.20 1s4eA1 TYR 175 HB3 0.11 0.01 -0.07 -0.04 2.98 2.99 1s4eA1 TYR 175 HD2 0.16 0.01 -0.06 -0.04 7.15 7.22 1s4eA1 TYR 175 HE2 0.23 0.08 -0.09 -0.04 6.85 7.03 1s4eA1 ILE 176 H 0.24 0.61 0.27 -0.55 8.25 8.81 1s4eA1 ILE 176 HA 0.10 0.18 0.86 -0.75 4.18 4.56 1s4eA1 ILE 176 HB 0.12 -0.07 0.06 -0.04 1.89 1.97 1s4eA1 ILE 176 HG12 0.04 0.07 -0.16 -0.04 1.49 1.39 1s4eA1 ILE 176 HG13 0.11 -0.02 -0.49 -0.04 1.21 0.77 1s4eA1 ILE 176 HG23 0.03 0.05 -0.13 -0.04 0.93 0.84 1s4eA1 ILE 176 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1s4eA1 PRO 177 HA 0.11 0.21 0.63 -0.51 4.44 4.88 1s4eA1 PRO 177 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 1s4eA1 PRO 177 HB3 0.05 0.03 0.07 -0.04 2.02 2.12 1s4eA1 PRO 177 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1s4eA1 PRO 177 HG3 0.06 0.01 0.02 -0.04 2.03 2.08 1s4eA1 PRO 177 HD2 0.05 0.11 0.20 -0.04 3.68 4.00 1s4eA1 PRO 177 HD3 0.10 0.16 -0.01 -0.04 3.65 3.85 1s4eA1 PHE 178 H 0.22 0.74 0.45 -0.55 8.34 9.19 1s4eA1 PHE 178 HA 0.02 0.11 0.84 -0.75 4.62 4.83 1s4eA1 PHE 178 HB2 0.04 -0.04 -0.06 -0.04 3.15 3.05 1s4eA1 PHE 178 HB3 0.03 0.04 -0.06 -0.04 3.06 3.03 1s4eA1 PHE 178 HD2 0.03 0.08 -0.21 -0.04 7.28 7.13 1s4eA1 PHE 178 HE2 0.03 -0.01 -0.19 -0.04 7.38 7.16 1s4eA1 PHE 178 HZ 0.03 -0.09 -0.18 -0.04 7.32 7.04 1s4eA1 PRO 179 HA -0.04 -0.00 0.27 -0.51 4.44 4.16 1s4eA1 PRO 179 HB2 -0.12 -0.10 -0.01 -0.04 2.28 2.00 1s4eA1 PRO 179 HB3 -0.15 0.06 0.11 -0.04 2.02 2.01 1s4eA1 PRO 179 HG2 -0.59 -0.01 0.06 -0.04 2.03 1.44 1s4eA1 PRO 179 HG3 -0.38 0.01 0.07 -0.04 2.03 1.68 1s4eA1 PRO 179 HD2 -1.52 0.08 0.17 -0.04 3.68 2.36 1s4eA1 PRO 179 HD3 -0.40 0.26 0.18 -0.04 3.65 3.66 1s4eA1 LYS 180 H 0.03 0.09 0.22 -0.55 8.42 8.21 1s4eA1 LYS 180 HA 0.12 0.25 0.44 -0.75 4.32 4.37 1s4eA1 LYS 180 HB2 0.04 -0.06 0.05 -0.04 1.87 1.87 1s4eA1 LYS 180 HB3 0.06 0.03 0.15 -0.04 1.79 1.99 1s4eA1 LYS 180 HG2 0.06 0.15 0.14 -0.04 1.46 1.77 1s4eA1 LYS 180 HG3 0.03 -0.05 0.12 -0.04 1.46 1.52 1s4eA1 LYS 180 HD2 0.03 -0.04 0.05 -0.04 1.69 1.69 1s4eA1 LYS 180 HD3 0.04 0.04 0.06 -0.04 1.68 1.79 1s4eA1 LYS 180 HE2 0.03 0.02 0.04 -0.04 2.99 3.05 1s4eA1 LYS 180 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 1s4eA1 ASP 181 H 0.03 0.03 -0.14 -0.55 8.40 7.78 1s4eA1 ASP 181 HA 0.06 0.16 0.76 -0.75 4.63 4.85 1s4eA1 ASP 181 HB2 0.05 -0.06 0.21 -0.04 2.71 2.87 1s4eA1 ASP 181 HB3 0.03 0.02 0.09 -0.04 2.70 2.81 1s4eA1 VAL 182 H 0.12 0.53 -0.47 -0.55 8.24 7.87 1s4eA1 VAL 182 HA 0.17 0.06 0.85 -0.75 4.13 4.46 1s4eA1 VAL 182 HB 0.04 0.15 0.04 -0.04 2.12 2.31 1s4eA1 VAL 182 HG13 0.23 -0.00 -0.12 -0.04 0.97 1.03 1s4eA1 VAL 182 HG23 -0.06 -0.05 -0.15 -0.04 0.95 0.65 1s4eA1 SER 183 H 0.18 0.60 0.23 -0.55 8.46 8.93 1s4eA1 SER 183 HA 0.13 0.27 0.94 -0.75 4.49 5.08 1s4eA1 SER 183 HB2 0.12 -0.04 -0.09 -0.04 3.95 3.90 1s4eA1 SER 183 HB3 0.10 0.02 -0.09 -0.04 3.93 3.92 1s4eA1 VAL 184 H 0.01 0.38 0.19 -0.55 8.24 8.27 1s4eA1 VAL 184 HA 0.10 0.19 0.85 -0.75 4.13 4.51 1s4eA1 VAL 184 HB -0.06 0.02 0.07 -0.04 2.12 2.10 1s4eA1 VAL 184 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.66 1s4eA1 VAL 184 HG23 -0.25 0.02 -0.13 -0.04 0.95 0.55 1s4eA1 LEU 185 H 0.14 0.72 0.30 -0.55 8.37 8.98 1s4eA1 LEU 185 HA 0.18 0.14 0.82 -0.75 4.35 4.74 1s4eA1 LEU 185 HB2 0.15 0.09 0.11 -0.04 1.64 1.95 1s4eA1 LEU 185 HB3 0.26 -0.09 0.12 -0.04 1.64 1.88 1s4eA1 LEU 185 HG 0.12 -0.02 -0.05 -0.04 1.64 1.64 1s4eA1 LEU 185 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.82 1s4eA1 LEU 185 HD23 0.20 0.02 -0.16 -0.04 0.89 0.90 1s4eA1 VAL 186 H 0.19 0.60 0.28 -0.55 8.24 8.76 1s4eA1 VAL 186 HA 0.07 0.29 0.91 -0.75 4.13 4.64 1s4eA1 VAL 186 HB 0.26 -0.05 0.10 -0.04 2.12 2.39 1s4eA1 VAL 186 HG13 0.06 -0.02 -0.19 -0.04 0.97 0.78 1s4eA1 VAL 186 HG23 0.04 0.02 -0.14 -0.04 0.95 0.82 1s4eA1 PHE 187 H -0.07 0.64 0.29 -0.55 8.34 8.65 1s4eA1 PHE 187 HA -0.06 0.23 1.10 -0.75 4.62 5.13 1s4eA1 PHE 187 HB2 -0.73 0.01 -0.17 -0.04 3.15 2.22 1s4eA1 PHE 187 HB3 -1.22 -0.11 0.09 -0.04 3.06 1.78 1s4eA1 PHE 187 HD2 -0.19 -0.08 -0.23 -0.04 7.28 6.73 1s4eA1 PHE 187 HE2 -0.62 -0.03 -0.22 -0.04 7.38 6.47 1s4eA1 PHE 187 HZ -0.37 0.04 -0.17 -0.04 7.32 6.78 1s4eA1 TYR 188 H -0.27 0.68 0.24 -0.55 8.29 8.39 1s4eA1 TYR 188 HA -0.15 0.12 0.83 -0.75 4.56 4.61 1s4eA1 TYR 188 HB2 -0.01 -0.02 -0.02 -0.04 3.06 2.97 1s4eA1 TYR 188 HB3 -0.15 0.03 0.19 -0.04 2.98 3.00 1s4eA1 TYR 188 HD2 -0.07 0.09 -0.01 -0.04 7.15 7.12 1s4eA1 TYR 188 HE2 -0.06 0.11 -0.01 -0.04 6.85 6.85 1s4eA1 THR 189 H -0.15 0.62 0.24 -0.55 8.28 8.44 1s4eA1 THR 189 HA -0.34 0.13 0.25 -0.75 4.39 3.67 1s4eA1 THR 189 HB -0.06 -0.07 -0.05 -0.04 4.32 4.10 1s4eA1 THR 189 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 1s4eA1 GLY 190 H -1.69 0.08 -0.26 -0.55 8.43 6.02 1s4eA1 GLY 190 HA2 -0.89 0.10 0.14 -0.51 4.01 2.86 1s4eA1 GLY 190 HA3 -0.26 0.08 0.25 -0.51 4.01 3.56 1s4eA1 VAL 191 H -0.44 0.03 -0.14 -0.55 8.24 7.15 1s4eA1 VAL 191 HA -0.89 0.20 0.70 -0.75 4.13 3.38 1s4eA1 VAL 191 HB -0.39 -0.11 0.08 -0.04 2.12 1.65 1s4eA1 VAL 191 HG13 -0.36 -0.01 -0.13 -0.04 0.97 0.43 1s4eA1 VAL 191 HG23 -1.48 0.04 -0.18 -0.04 0.95 -0.71 1s4eA1 LYS 192 H -0.27 0.27 0.05 -0.55 8.42 7.91 1s4eA1 LYS 192 HA -0.05 0.12 0.70 -0.75 4.32 4.34 1s4eA1 ARG 193 H -0.03 0.33 0.08 -0.55 8.46 8.29 1s4eA1 ARG 193 HA -0.05 0.09 0.57 -0.75 4.34 4.19 1s4eA1 ARG 193 HB2 0.03 0.16 0.21 -0.04 1.90 2.26 1s4eA1 ARG 193 HB3 -0.02 -0.11 0.13 -0.04 1.80 1.76 1s4eA1 ARG 193 HG2 -0.10 -0.05 0.00 -0.04 1.67 1.49 1s4eA1 ARG 193 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1s4eA1 ARG 193 HD2 0.04 0.02 0.05 -0.04 3.22 3.28 1s4eA1 ARG 193 HD3 0.00 -0.03 0.09 -0.04 3.22 3.24 1s4eA1 GLU 194 H -0.02 0.17 0.24 -0.55 8.60 8.44 1s4eA1 GLU 194 HA -0.03 0.15 0.47 -0.75 4.29 4.13 1s4eA1 LEU 195 H -0.07 0.08 -0.10 -0.55 8.37 7.74 1s4eA1 LEU 195 HA -0.10 0.11 0.50 -0.75 4.35 4.11 1s4eA1 ALA 196 H -0.14 0.37 -0.56 -0.55 8.40 7.52 1s4eA1 ALA 196 HA -0.65 0.04 0.21 -0.75 4.34 3.20 1s4eA1 ALA 196 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1s4eA1 SER 197 H -0.08 0.25 -0.31 -0.55 8.46 7.77 1s4eA1 SER 197 HA -0.01 0.06 0.41 -0.75 4.49 4.20 1s4eA1 SER 197 HB2 -0.03 0.04 0.11 -0.04 3.95 4.02 1s4eA1 SER 197 HB3 -0.04 0.01 0.11 -0.04 3.93 3.97 1s4eA1 SER 198 H -0.07 0.18 -0.05 -0.55 8.46 7.96 1s4eA1 SER 198 HA -0.03 0.06 0.45 -0.75 4.49 4.23 1s4eA1 SER 198 HB2 -0.05 0.01 0.06 -0.04 3.95 3.93 1s4eA1 SER 198 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 1s4eA1 GLU 199 H -0.19 0.46 -0.30 -0.55 8.60 8.01 1s4eA1 GLU 199 HA -0.11 0.05 0.60 -0.75 4.29 4.08 1s4eA1 GLU 199 HB2 -0.80 0.02 0.06 -0.04 2.09 1.33 1s4eA1 GLU 199 HB3 -0.29 0.04 0.01 -0.04 1.99 1.71 1s4eA1 GLU 199 HG2 -0.26 -0.02 -0.03 -0.04 2.34 1.98 1s4eA1 GLU 199 HG3 -0.60 -0.04 -0.05 -0.04 2.34 1.60 1s4eA1 TYR 200 H 0.08 0.59 -0.05 -0.55 8.29 8.37 1s4eA1 TYR 200 HA 0.09 -0.00 0.41 -0.75 4.56 4.30 1s4eA1 TYR 200 HB2 0.06 0.07 0.19 -0.04 3.06 3.33 1s4eA1 TYR 200 HB3 -0.02 0.15 0.22 -0.04 2.98 3.29 1s4eA1 TYR 200 HD2 0.10 0.06 -0.05 -0.04 7.15 7.22 1s4eA1 TYR 200 HE2 -0.04 -0.04 -0.10 -0.04 6.85 6.63 1s4eA1 ALA 201 H 0.07 0.49 -0.07 -0.55 8.40 8.34 1s4eA1 ALA 201 HA -0.09 -0.01 0.41 -0.75 4.34 3.89 1s4eA1 ALA 201 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1s4eA1 GLU 202 H -0.07 0.47 -0.28 -0.55 8.60 8.17 1s4eA1 GLU 202 HA -0.05 0.01 0.54 -0.75 4.29 4.04 1s4eA1 GLU 202 HB2 -0.06 0.16 0.26 -0.04 2.09 2.42 1s4eA1 GLU 202 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 1s4eA1 GLU 202 HG2 -0.03 0.04 0.07 -0.04 2.34 2.39 1s4eA1 GLU 202 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.29 1s4eA1 ARG 203 H -0.18 0.65 0.04 -0.55 8.46 8.41 1s4eA1 ARG 203 HA -0.27 0.01 0.44 -0.75 4.34 3.76 1s4eA1 ARG 203 HB2 -0.29 0.10 0.18 -0.04 1.90 1.86 1s4eA1 ARG 203 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.62 1s4eA1 ARG 203 HG2 -0.24 0.21 0.06 -0.04 1.67 1.65 1s4eA1 ARG 203 HG3 -0.38 -0.04 0.02 -0.04 1.67 1.23 1s4eA1 ARG 203 HD2 -1.96 -0.06 0.07 -0.04 3.22 1.23 1s4eA1 ARG 203 HD3 -0.79 -0.08 0.03 -0.04 3.22 2.33 1s4eA1 LYS 204 H -0.46 0.64 -0.18 -0.55 8.42 7.86 1s4eA1 LYS 204 HA -0.66 -0.06 0.36 -0.75 4.32 3.21 1s4eA1 LYS 204 HB2 -0.90 0.05 0.06 -0.04 1.87 1.04 1s4eA1 LYS 204 HB3 -0.31 0.12 0.10 -0.04 1.79 1.66 1s4eA1 LYS 204 HG2 -0.20 0.03 -0.08 -0.04 1.46 1.17 1s4eA1 LYS 204 HG3 -0.74 -0.13 0.00 -0.04 1.46 0.54 1s4eA1 LYS 204 HD2 -0.13 -0.11 -0.10 -0.04 1.69 1.31 1s4eA1 LYS 204 HD3 -0.12 0.06 -0.05 -0.04 1.68 1.53 1s4eA1 LYS 204 HE2 0.00 0.06 -0.05 -0.04 2.99 2.96 1s4eA1 LYS 204 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1s4eA1 ARG 205 H -0.12 0.81 0.02 -0.55 8.46 8.62 1s4eA1 ARG 205 HA -0.01 -0.02 0.46 -0.75 4.34 4.02 1s4eA1 ARG 205 HB2 -0.03 0.06 0.19 -0.04 1.90 2.08 1s4eA1 ARG 205 HB3 -0.03 0.07 0.22 -0.04 1.80 2.02 1s4eA1 ARG 205 HG2 0.03 -0.04 -0.09 -0.04 1.67 1.52 1s4eA1 ARG 205 HG3 0.01 -0.02 0.06 -0.04 1.67 1.69 1s4eA1 ARG 205 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1s4eA1 ARG 205 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1s4eA1 ILE 206 H -0.02 0.65 -0.26 -0.55 8.25 8.07 1s4eA1 ILE 206 HA 0.00 -0.02 0.21 -0.75 4.18 3.61 1s4eA1 ILE 206 HB 0.04 0.16 0.15 -0.04 1.89 2.20 1s4eA1 ILE 206 HG12 -0.35 -0.08 0.00 -0.04 1.49 1.02 1s4eA1 ILE 206 HG13 -0.06 0.01 0.02 -0.04 1.21 1.13 1s4eA1 ILE 206 HG23 -0.27 -0.02 -0.09 -0.04 0.93 0.50 1s4eA1 ILE 206 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 1s4eA1 ALA 207 H 0.14 0.50 -0.12 -0.55 8.40 8.38 1s4eA1 ALA 207 HA 0.46 -0.00 0.44 -0.75 4.34 4.48 1s4eA1 ALA 207 HB3 0.36 0.02 0.02 -0.04 1.41 1.76 1s4eA1 GLU 208 H 0.15 0.54 -0.05 -0.55 8.60 8.69 1s4eA1 GLU 209 H 0.12 0.53 -0.12 -0.55 8.60 8.58 1s4eA1 GLU 209 HA 0.08 0.00 0.41 -0.75 4.29 4.03 1s4eA1 GLU 209 HB2 0.16 0.20 0.15 -0.04 2.09 2.56 1s4eA1 GLU 209 HB3 0.27 0.02 -0.03 -0.04 1.99 2.21 1s4eA1 GLU 209 HG2 0.09 -0.03 0.01 -0.04 2.34 2.36 1s4eA1 GLU 209 HG3 0.08 -0.01 0.05 -0.04 2.34 2.41 1s4eA1 SER 210 H 0.19 0.47 -0.17 -0.55 8.46 8.41 1s4eA1 SER 210 HA -0.01 0.00 0.47 -0.75 4.49 4.19 1s4eA1 SER 210 HB2 0.06 0.15 0.20 -0.04 3.95 4.32 1s4eA1 SER 210 HB3 -0.42 -0.06 -0.01 -0.04 3.93 3.40 1s4eA1 LEU 211 H 0.08 0.57 -0.09 -0.55 8.37 8.39 1s4eA1 LEU 211 HA -0.06 -0.08 0.31 -0.75 4.35 3.76 1s4eA1 LEU 211 HB2 0.11 0.16 0.11 -0.04 1.64 1.97 1s4eA1 LEU 211 HB3 0.08 0.29 -0.09 -0.04 1.64 1.88 1s4eA1 LEU 211 HG 0.29 0.05 -0.04 -0.04 1.64 1.90 1s4eA1 LEU 211 HD13 0.23 -0.01 -0.14 -0.04 0.93 0.98 1s4eA1 LEU 211 HD23 0.19 -0.08 -0.43 -0.04 0.89 0.53 1s4eA1 ARG 212 H 0.03 0.31 -0.44 -0.55 8.46 7.80 1s4eA1 ARG 212 HA 0.02 0.03 0.29 -0.75 4.34 3.93 1s4eA1 ARG 212 HB2 0.04 0.17 0.16 -0.04 1.90 2.23 1s4eA1 ARG 212 HB3 0.02 0.04 0.13 -0.04 1.80 1.96 1s4eA1 ARG 212 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1s4eA1 ARG 212 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1s4eA1 ARG 212 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1s4eA1 ARG 212 HD3 0.04 0.02 -0.04 -0.04 3.22 3.21 1s4eA1 ILE 213 H -0.02 0.61 0.06 -0.55 8.25 8.35 1s4eA1 ILE 213 HA -0.03 -0.01 0.50 -0.75 4.18 3.88 1s4eA1 ILE 213 HB -0.07 0.12 0.22 -0.04 1.89 2.12 1s4eA1 ILE 213 HG12 -0.06 -0.04 0.07 -0.04 1.49 1.42 1s4eA1 ILE 213 HG13 -0.05 0.02 0.08 -0.04 1.21 1.22 1s4eA1 ILE 213 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 1s4eA1 ILE 213 HD13 -0.18 -0.02 0.00 -0.04 0.88 0.65 1s4eA1 LEU 214 H -0.06 0.45 -0.32 -0.55 8.37 7.89 1s4eA1 LEU 214 HA -0.05 0.09 0.49 -0.75 4.35 4.13 1s4eA1 LEU 214 HB2 -0.10 0.04 0.06 -0.04 1.64 1.60 1s4eA1 LEU 214 HB3 -0.07 -0.12 0.05 -0.04 1.64 1.46 1s4eA1 LEU 214 HG -0.13 0.11 -0.04 -0.04 1.64 1.54 1s4eA1 LEU 214 HD13 -0.29 -0.05 -0.19 -0.04 0.93 0.36 1s4eA1 LEU 214 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 1s4eA1 GLY 215 H -0.02 0.35 -0.34 -0.55 8.43 7.87 1s4eA1 GLY 215 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1s4eA1 GLY 215 HA3 -0.01 0.02 0.59 -0.51 4.01 4.10 1s4eA1 LYS 216 H -0.01 0.48 -0.03 -0.55 8.42 8.30 1s4eA1 LYS 216 HA 0.01 0.16 0.79 -0.75 4.32 4.53 1s4eA1 LYS 216 HB2 -0.02 0.03 -0.07 -0.04 1.87 1.78 1s4eA1 LYS 216 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.71 1s4eA1 LYS 216 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 1s4eA1 LYS 216 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 1s4eA1 LYS 216 HD2 -0.01 0.16 -0.17 -0.04 1.69 1.62 1s4eA1 LYS 216 HD3 0.01 -0.10 -0.12 -0.04 1.68 1.42 1s4eA1 LYS 216 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1s4eA1 LYS 216 HE3 0.00 0.09 -0.07 -0.04 2.99 2.97 1s4eA1 GLU 217 H 0.03 0.02 0.20 -0.55 8.60 8.31 1s4eA1 GLU 217 HA 0.03 0.25 0.83 -0.75 4.29 4.65 1s4eA1 SER 218 H 0.07 0.06 0.16 -0.55 8.46 8.20 1s4eA1 SER 218 HA 0.17 0.38 0.68 -0.75 4.49 4.96 1s4eA1 SER 218 HB2 0.04 0.16 -0.03 -0.04 3.95 4.07 1s4eA1 SER 218 HB3 0.02 -0.11 0.03 -0.04 3.93 3.83 1s4eA1 SER 219 H 0.06 0.61 0.13 -0.55 8.46 8.71 1s4eA1 SER 219 HA 0.30 0.12 0.53 -0.75 4.49 4.68 1s4eA1 SER 219 HB2 -0.17 0.01 -0.01 -0.04 3.95 3.75 1s4eA1 SER 219 HB3 -0.14 0.03 0.04 -0.04 3.93 3.82 1s4eA1 LYS 220 H -0.04 0.12 -0.29 -0.55 8.42 7.66 1s4eA1 LYS 220 HA -0.01 0.08 0.51 -0.75 4.32 4.15 1s4eA1 LYS 220 HB2 -0.03 -0.01 0.03 -0.04 1.87 1.82 1s4eA1 LYS 220 HB3 0.02 0.04 0.02 -0.04 1.79 1.82 1s4eA1 LYS 220 HG2 -0.60 -0.06 0.07 -0.04 1.46 0.83 1s4eA1 LYS 220 HG3 -0.27 0.07 0.12 -0.04 1.46 1.34 1s4eA1 LYS 220 HD2 -0.10 0.02 0.01 -0.04 1.69 1.59 1s4eA1 LYS 220 HD3 -0.69 -0.08 0.03 -0.04 1.68 0.90 1s4eA1 LYS 220 HE2 -0.13 0.18 0.12 -0.04 2.99 3.12 1s4eA1 LYS 220 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1s4eA1 GLU 221 H 0.04 0.13 -0.25 -0.55 8.60 7.97 1s4eA1 GLU 221 HA 0.04 0.08 0.37 -0.75 4.29 4.02 1s4eA1 GLU 221 HB2 0.05 0.13 0.07 -0.04 2.09 2.29 1s4eA1 GLU 221 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1s4eA1 GLU 221 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1s4eA1 GLU 221 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 1s4eA1 VAL 222 H 0.10 0.31 -0.52 -0.55 8.24 7.58 1s4eA1 VAL 222 HA 0.06 0.04 0.20 -0.75 4.13 3.68 1s4eA1 VAL 222 HB 0.28 0.10 0.07 -0.04 2.12 2.52 1s4eA1 VAL 222 HG13 0.12 -0.03 -0.21 -0.04 0.97 0.81 1s4eA1 VAL 222 HG23 0.10 0.01 -0.08 -0.04 0.95 0.94 1s4eA1 THR 223 H 0.04 0.07 0.21 -0.55 8.28 8.05 1s4eA1 THR 223 HA 0.04 0.23 0.52 -0.75 4.39 4.43 1s4eA1 THR 223 HB 0.02 -0.35 0.05 -0.04 4.32 3.99 1s4eA1 THR 223 HG23 0.02 -0.01 0.11 -0.04 1.22 1.30 1s4eA1 GLU 224 H 0.03 0.20 0.18 -0.55 8.60 8.47 1s4eA1 GLU 224 HA 0.04 0.14 0.52 -0.75 4.29 4.25 1s4eA1 GLU 224 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 1s4eA1 GLU 224 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 1s4eA1 GLU 224 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1s4eA1 GLU 224 HG3 0.03 0.01 -0.07 -0.04 2.34 2.27 1s4eA1 LYS 225 H 0.02 0.08 -0.06 -0.55 8.42 7.91 1s4eA1 LYS 225 HA 0.01 0.15 0.47 -0.75 4.32 4.20 1s4eA1 ASP 226 H 0.01 -0.03 -0.33 -0.55 8.40 7.50 1s4eA1 ASP 226 HA -0.01 0.14 0.46 -0.75 4.63 4.47 1s4eA1 ASP 226 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 1s4eA1 ASP 226 HB3 -0.04 0.08 -0.06 -0.04 2.70 2.64 1s4eA1 LEU 227 H 0.03 0.48 -0.13 -0.55 8.37 8.20 1s4eA1 LEU 227 HA 0.02 0.01 0.27 -0.75 4.35 3.89 1s4eA1 LEU 227 HB2 0.06 0.11 0.08 -0.04 1.64 1.84 1s4eA1 LEU 227 HB3 0.08 -0.01 0.02 -0.04 1.64 1.69 1s4eA1 LEU 227 HG 0.10 0.15 -0.02 -0.04 1.64 1.83 1s4eA1 LEU 227 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 1s4eA1 LEU 227 HD23 0.23 -0.00 -0.14 -0.04 0.89 0.93 1s4eA1 GLY 228 H 0.02 0.18 -0.60 -0.55 8.43 7.48 1s4eA1 GLY 228 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 1s4eA1 GLY 228 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 1s4eA1 LYS 229 H -0.01 0.43 -0.41 -0.55 8.42 7.88 1s4eA1 LYS 229 HA -0.02 0.05 0.61 -0.75 4.32 4.21 1s4eA1 LYS 229 HB2 -0.03 0.12 0.09 -0.04 1.87 2.00 1s4eA1 LYS 229 HB3 -0.03 -0.06 0.11 -0.04 1.79 1.77 1s4eA1 LYS 229 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.33 1s4eA1 LYS 229 HG3 -0.01 0.20 0.07 -0.04 1.46 1.67 1s4eA1 LEU 230 H -0.01 0.35 -0.36 -0.55 8.37 7.80 1s4eA1 LEU 230 HA -0.07 0.10 0.66 -0.75 4.35 4.29 1s4eA1 LEU 230 HB2 0.03 0.08 0.01 -0.04 1.64 1.72 1s4eA1 LEU 230 HB3 0.04 -0.10 -0.08 -0.04 1.64 1.46 1s4eA1 LEU 230 HG -0.07 0.07 -0.11 -0.04 1.64 1.49 1s4eA1 LEU 230 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.63 1s4eA1 LEU 230 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 1s4eA1 PRO 231 HA -0.02 0.22 0.60 -0.51 4.44 4.73 1s4eA1 PRO 231 HB2 -0.01 -0.07 0.08 -0.04 2.28 2.24 1s4eA1 PRO 231 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 1s4eA1 PRO 231 HG2 -0.30 -0.11 0.06 -0.04 2.03 1.63 1s4eA1 PRO 231 HG3 -0.25 0.09 0.08 -0.04 2.03 1.92 1s4eA1 PRO 231 HD2 -0.19 0.00 0.19 -0.04 3.68 3.64 1s4eA1 PRO 231 HD3 -0.17 0.27 0.20 -0.04 3.65 3.91 1s4eA1 PRO 232 HA 0.01 0.13 0.24 -0.51 4.44 4.30 1s4eA1 PRO 232 HB2 -0.02 -0.07 0.17 -0.04 2.28 2.32 1s4eA1 PRO 232 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1s4eA1 PRO 232 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 1s4eA1 PRO 232 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 1s4eA1 PRO 232 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1s4eA1 PRO 232 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 1s4eA1 LEU 233 H -0.00 0.13 0.00 -0.55 8.37 7.95 1s4eA1 LEU 233 HA -0.26 0.12 0.45 -0.75 4.35 3.90 1s4eA1 LEU 233 HB2 -0.17 0.02 0.11 -0.04 1.64 1.56 1s4eA1 LEU 233 HB3 -0.11 -0.03 0.08 -0.04 1.64 1.54 1s4eA1 LEU 233 HG -0.79 -0.01 -0.19 -0.04 1.64 0.61 1s4eA1 LEU 233 HD13 -0.73 0.02 0.04 -0.04 0.93 0.21 1s4eA1 LEU 233 HD23 -0.17 0.01 -0.03 -0.04 0.89 0.66 1s4eA1 HIS 234 H 0.23 0.09 -0.12 -0.55 8.41 8.07 1s4eA1 HIS 234 HA 0.09 0.03 0.47 -0.75 4.63 4.47 1s4eA1 HIS 234 HB2 0.01 0.14 0.07 -0.04 3.26 3.44 1s4eA1 HIS 234 HB3 0.04 0.02 0.01 -0.04 3.20 3.22 1s4eA1 HIS 234 HD2 0.05 0.09 0.05 -0.04 6.97 7.12 1s4eA1 HIS 234 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1s4eA1 ARG 235 H 0.10 0.59 -0.37 -0.55 8.46 8.23 1s4eA1 ARG 235 HA 0.16 0.00 0.39 -0.75 4.34 4.14 1s4eA1 ARG 235 HB2 0.06 0.13 -0.16 -0.04 1.90 1.88 1s4eA1 ARG 235 HB3 0.05 0.05 -0.07 -0.04 1.80 1.80 1s4eA1 ARG 235 HG2 0.10 -0.16 -0.04 -0.04 1.67 1.53 1s4eA1 ARG 235 HG3 0.06 0.31 0.04 -0.04 1.67 2.04 1s4eA1 ARG 235 HD2 0.05 -0.04 -0.13 -0.04 3.22 3.06 1s4eA1 ARG 235 HD3 0.05 -0.10 -0.11 -0.04 3.22 3.02 1s4eA1 LYS 236 H 0.01 0.45 -0.05 -0.55 8.42 8.27 1s4eA1 LYS 236 HA 0.10 0.01 0.48 -0.75 4.32 4.17 1s4eA1 LYS 236 HB2 -0.05 0.07 0.17 -0.04 1.87 2.02 1s4eA1 LYS 236 HB3 -0.21 0.07 0.20 -0.04 1.79 1.81 1s4eA1 LYS 236 HG2 0.11 -0.05 0.04 -0.04 1.46 1.51 1s4eA1 LYS 236 HG3 0.03 -0.06 0.06 -0.04 1.46 1.45 1s4eA1 LYS 236 HD2 -0.24 -0.07 0.05 -0.04 1.69 1.39 1s4eA1 LYS 236 HD3 0.06 0.34 0.09 -0.04 1.68 2.13 1s4eA1 PHE 237 H 0.11 0.51 -0.15 -0.55 8.34 8.26 1s4eA1 PHE 237 HA 0.17 0.07 0.27 -0.75 4.62 4.38 1s4eA1 PHE 237 HB2 0.03 0.07 0.17 -0.04 3.15 3.38 1s4eA1 PHE 237 HB3 0.03 -0.06 0.01 -0.04 3.06 3.00 1s4eA1 PHE 237 HD2 -0.15 -0.01 -0.07 -0.04 7.28 7.02 1s4eA1 PHE 237 HE2 -0.17 0.05 -0.04 -0.04 7.38 7.18 1s4eA1 PHE 237 HZ -0.14 -0.02 -0.03 -0.04 7.32 7.09 1s4eA1 PHE 238 H 0.44 0.69 -0.01 -0.55 8.34 8.90 1s4eA1 PHE 238 HA 0.24 -0.02 0.41 -0.75 4.62 4.49 1s4eA1 PHE 238 HB2 0.18 0.17 0.16 -0.04 3.15 3.62 1s4eA1 PHE 238 HB3 0.13 0.04 0.01 -0.04 3.06 3.20 1s4eA1 PHE 238 HD2 0.12 0.01 -0.04 -0.04 7.28 7.33 1s4eA1 PHE 238 HE2 0.07 0.05 -0.02 -0.04 7.38 7.44 1s4eA1 PHE 238 HZ 0.05 -0.03 -0.13 -0.04 7.32 7.17 1s4eA1 SER 239 H 0.28 0.54 -0.37 -0.55 8.46 8.36 1s4eA1 SER 239 HA 0.17 -0.01 0.43 -0.75 4.49 4.32 1s4eA1 SER 239 HB2 0.17 0.15 0.11 -0.04 3.95 4.34 1s4eA1 SER 239 HB3 0.12 -0.11 0.04 -0.04 3.93 3.94 1s4eA1 TYR 240 H 0.32 0.44 -0.36 -0.55 8.29 8.14 1s4eA1 TYR 240 HA 0.04 0.02 0.52 -0.75 4.56 4.38 1s4eA1 TYR 240 HB2 0.12 -0.02 0.05 -0.04 3.06 3.16 1s4eA1 TYR 240 HB3 0.19 0.34 0.16 -0.04 2.98 3.63 1s4eA1 TYR 240 HD2 -0.28 0.04 -0.10 -0.04 7.15 6.77 1s4eA1 TYR 240 HE2 -0.32 0.09 0.01 -0.04 6.85 6.59 1s4eA1 ILE 241 H -0.04 0.35 -0.17 -0.55 8.25 7.84 1s4eA1 ILE 241 HA -0.57 0.05 0.38 -0.75 4.18 3.28 1s4eA1 ILE 241 HB -0.64 0.12 0.19 -0.04 1.89 1.52 1s4eA1 ILE 241 HG12 -0.20 0.19 0.12 -0.04 1.49 1.56 1s4eA1 ILE 241 HG13 0.07 0.13 0.12 -0.04 1.21 1.50 1s4eA1 ILE 241 HG23 -0.39 -0.02 0.02 -0.04 0.93 0.50 1s4eA1 ILE 241 HD13 -0.17 -0.04 -0.02 -0.04 0.88 0.61 1s4eA1 VAL 242 H -0.14 0.50 -0.12 -0.55 8.24 7.93 1s4eA1 VAL 242 HA -0.06 0.06 0.43 -0.75 4.13 3.80 1s4eA1 VAL 242 HB 0.05 0.08 0.11 -0.04 2.12 2.33 1s4eA1 VAL 242 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.87 1s4eA1 VAL 242 HG23 0.18 0.04 0.02 -0.04 0.95 1.15 1s4eA1 ARG 243 H -0.11 0.42 -0.30 -0.55 8.46 7.92 1s4eA1 ARG 243 HA -0.05 0.03 0.58 -0.75 4.34 4.14 1s4eA1 ARG 243 HB2 -0.10 0.12 0.21 -0.04 1.90 2.09 1s4eA1 ARG 243 HB3 -0.06 -0.08 0.01 -0.04 1.80 1.63 1s4eA1 ARG 243 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 1s4eA1 ARG 243 HG3 0.01 0.12 0.06 -0.04 1.67 1.82 1s4eA1 ARG 243 HD2 0.04 -0.05 -0.00 -0.04 3.22 3.17 1s4eA1 ARG 243 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 1s4eA1 GLU 244 H -0.48 0.65 -0.05 -0.55 8.60 8.17 1s4eA1 GLU 244 HA -0.18 -0.01 0.50 -0.75 4.29 3.85 1s4eA1 GLU 244 HB2 -0.49 0.19 0.19 -0.04 2.09 1.94 1s4eA1 GLU 244 HB3 -0.18 -0.14 -0.06 -0.04 1.99 1.57 1s4eA1 GLU 244 HG2 -0.58 0.05 0.07 -0.04 2.34 1.85 1s4eA1 GLU 244 HG3 -0.40 0.22 0.05 -0.04 2.34 2.17 1s4eA1 ASN 245 H -0.15 0.71 -0.01 -0.55 8.53 8.53 1s4eA1 ASN 245 HA 0.15 -0.11 0.35 -0.75 4.76 4.39 1s4eA1 ASN 245 HB2 -0.01 0.27 0.17 -0.04 2.88 3.27 1s4eA1 ASN 245 HB3 0.19 -0.02 0.01 -0.04 2.79 2.94 1s4eA1 ASN 245 HD21 -0.17 -0.17 -0.22 -0.04 7.03 6.43 1s4eA1 ASN 245 HD22 -0.06 0.28 -0.28 -0.04 7.74 7.63 1s4eA1 ALA 246 H -0.01 0.36 -0.56 -0.55 8.40 7.65 1s4eA1 ALA 246 HA 0.02 0.01 0.36 -0.75 4.34 3.98 1s4eA1 ALA 246 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1s4eA1 ARG 247 H -0.03 0.49 0.01 -0.55 8.46 8.37 1s4eA1 ARG 247 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 1s4eA1 ARG 247 HB2 -0.03 0.08 0.22 -0.04 1.90 2.14 1s4eA1 ARG 247 HB3 0.00 -0.08 -0.04 -0.04 1.80 1.64 1s4eA1 ARG 247 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 1s4eA1 ARG 247 HG3 -0.02 0.24 0.11 -0.04 1.67 1.96 1s4eA1 ARG 247 HD2 0.00 -0.08 0.03 -0.04 3.22 3.14 1s4eA1 ARG 247 HD3 0.03 0.05 0.04 -0.04 3.22 3.31 1s4eA1 VAL 248 H 0.02 0.69 -0.17 -0.55 8.24 8.23 1s4eA1 VAL 248 HA 0.04 -0.02 0.38 -0.75 4.13 3.77 1s4eA1 VAL 248 HB 0.13 0.16 0.06 -0.04 2.12 2.43 1s4eA1 VAL 248 HG13 0.25 -0.03 -0.23 -0.04 0.97 0.92 1s4eA1 VAL 248 HG23 0.07 0.07 -0.23 -0.04 0.95 0.81 1s4eA1 LEU 249 H -0.07 0.47 -0.14 -0.55 8.37 8.08 1s4eA1 LEU 249 HA -0.32 -0.00 0.39 -0.75 4.35 3.67 1s4eA1 LEU 249 HB2 -0.10 0.23 0.17 -0.04 1.64 1.90 1s4eA1 LEU 249 HB3 -0.17 -0.05 0.05 -0.04 1.64 1.43 1s4eA1 LEU 249 HG -0.24 0.22 0.12 -0.04 1.64 1.70 1s4eA1 LEU 249 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.78 1s4eA1 LEU 249 HD23 -0.70 -0.03 -0.02 -0.04 0.89 0.10 1s4eA1 GLU 250 H -0.06 0.36 -0.30 -0.55 8.60 8.05 1s4eA1 GLU 250 HA -0.07 0.03 0.57 -0.75 4.29 4.07 1s4eA1 GLU 250 HB2 -0.02 0.07 0.17 -0.04 2.09 2.26 1s4eA1 GLU 250 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1s4eA1 GLU 250 HG2 -0.04 0.10 -0.02 -0.04 2.34 2.34 1s4eA1 GLU 250 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1s4eA1 VAL 251 H -0.03 0.90 0.09 -0.55 8.24 8.65 1s4eA1 VAL 251 HA -0.02 -0.04 0.44 -0.75 4.13 3.75 1s4eA1 VAL 251 HB 0.01 0.11 0.10 -0.04 2.12 2.29 1s4eA1 VAL 251 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.78 1s4eA1 VAL 251 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1s4eA1 ARG 252 H -0.12 0.33 -0.60 -0.55 8.46 7.52 1s4eA1 ARG 252 HA -0.11 0.02 0.26 -0.75 4.34 3.75 1s4eA1 ARG 252 HB2 -0.41 0.01 0.01 -0.04 1.90 1.47 1s4eA1 ARG 252 HB3 -0.32 0.18 0.16 -0.04 1.80 1.78 1s4eA1 ARG 252 HG2 -0.29 0.01 -0.28 -0.04 1.67 1.07 1s4eA1 ARG 252 HG3 -0.35 -0.02 -0.05 -0.04 1.67 1.21 1s4eA1 ARG 252 HD2 -1.76 -0.04 -0.07 -0.04 3.22 1.30 1s4eA1 ARG 252 HD3 -0.76 -0.00 -0.03 -0.04 3.22 2.38 1s4eA1 ASP 253 H -0.13 0.46 0.01 -0.55 8.40 8.19 1s4eA1 ASP 253 HA -0.09 0.05 0.50 -0.75 4.63 4.33 1s4eA1 ASP 253 HB2 -0.07 0.04 0.16 -0.04 2.71 2.79 1s4eA1 ASP 253 HB3 -0.06 -0.03 -0.01 -0.04 2.70 2.55 1s4eA1 ALA 254 H -0.06 0.57 -0.11 -0.55 8.40 8.24 1s4eA1 ALA 254 HA -0.05 -0.03 0.36 -0.75 4.34 3.86 1s4eA1 ALA 254 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1s4eA1 LEU 255 H -0.06 0.57 -0.35 -0.55 8.37 7.97 1s4eA1 LEU 255 HA -0.11 -0.08 0.29 -0.75 4.35 3.71 1s4eA1 LEU 255 HB2 -0.04 0.34 0.16 -0.04 1.64 2.06 1s4eA1 LEU 255 HB3 -0.03 0.07 -0.05 -0.04 1.64 1.58 1s4eA1 LEU 255 HG -0.03 -0.09 -0.03 -0.04 1.64 1.45 1s4eA1 LEU 255 HD13 0.11 0.01 -0.12 -0.04 0.93 0.88 1s4eA1 LEU 255 HD23 -0.25 0.01 0.06 -0.04 0.89 0.67 1s4eA1 LYS 256 H -0.06 0.45 -0.10 -0.55 8.42 8.16 1s4eA1 LYS 256 HA -0.03 0.08 0.51 -0.75 4.32 4.13 1s4eA1 LYS 256 HB2 -0.06 0.08 0.16 -0.04 1.87 2.01 1s4eA1 LYS 256 HB3 -0.04 -0.06 0.12 -0.04 1.79 1.77 1s4eA1 LYS 256 HG2 -0.02 -0.02 0.08 -0.04 1.46 1.46 1s4eA1 LYS 256 HG3 -0.04 0.02 0.06 -0.04 1.46 1.46 1s4eA1 LYS 256 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.49 1s4eA1 LYS 256 HD3 -0.10 0.02 -0.10 -0.04 1.68 1.46 1s4eA1 LYS 256 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1s4eA1 LYS 256 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1s4eA1 GLU 257 H -0.06 0.31 -0.49 -0.55 8.60 7.81 1s4eA1 GLU 257 HA -0.04 0.17 0.90 -0.75 4.29 4.56 1s4eA1 GLU 257 HB2 -0.05 -0.03 0.03 -0.04 2.09 2.00 1s4eA1 GLU 257 HB3 -0.04 -0.06 0.12 -0.04 1.99 1.97 1s4eA1 GLU 257 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1s4eA1 GLU 257 HG3 -0.05 0.18 -0.08 -0.04 2.34 2.36 1s4eA1 GLY 258 H -0.08 0.47 -0.24 -0.55 8.43 8.03 1s4eA1 GLY 258 HA2 -0.12 0.07 0.35 -0.51 4.01 3.80 1s4eA1 GLY 258 HA3 -0.08 0.03 0.49 -0.51 4.01 3.95 1s4eA1 ASP 259 H -0.08 0.49 -0.16 -0.55 8.40 8.10 1s4eA1 ASP 259 HA -0.08 0.10 0.72 -0.75 4.63 4.62 1s4eA1 ASP 259 HB2 -0.05 0.12 0.06 -0.04 2.71 2.80 1s4eA1 ASP 259 HB3 -0.06 0.03 0.23 -0.04 2.70 2.86 1s4eA1 ILE 260 H -0.20 0.44 -0.07 -0.55 8.25 7.87 1s4eA1 ILE 260 HA -0.21 0.08 0.29 -0.75 4.18 3.59 1s4eA1 ILE 260 HB -0.34 0.10 0.02 -0.04 1.89 1.63 1s4eA1 ILE 260 HG12 -0.48 0.02 -0.05 -0.04 1.49 0.94 1s4eA1 ILE 260 HG13 -0.42 -0.07 0.01 -0.04 1.21 0.69 1s4eA1 ILE 260 HG23 -0.77 0.01 -0.09 -0.04 0.93 0.05 1s4eA1 ILE 260 HD13 -0.33 0.02 -0.03 -0.04 0.88 0.50 1s4eA1 GLU 261 H -0.14 0.11 -0.25 -0.55 8.60 7.78 1s4eA1 GLU 261 HA 0.07 0.15 0.57 -0.75 4.29 4.32 1s4eA1 GLU 261 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1s4eA1 GLU 261 HB3 0.07 0.08 0.03 -0.04 1.99 2.12 1s4eA1 GLU 261 HG2 0.26 0.09 0.03 -0.04 2.34 2.67 1s4eA1 GLU 261 HG3 -0.02 -0.09 0.02 -0.04 2.34 2.21 1s4eA1 LYS 262 H -0.04 0.17 -0.18 -0.55 8.42 7.82 1s4eA1 LYS 262 HA 0.01 0.09 0.53 -0.75 4.32 4.19 1s4eA1 LYS 262 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1s4eA1 LYS 262 HB3 -0.03 0.12 0.09 -0.04 1.79 1.93 1s4eA1 LYS 262 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.28 1s4eA1 LYS 262 HG3 -0.00 -0.00 0.04 -0.04 1.46 1.45 1s4eA1 LYS 262 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1s4eA1 LYS 262 HD3 -0.03 0.00 0.00 -0.04 1.68 1.62 1s4eA1 LYS 262 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1s4eA1 LYS 262 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1s4eA1 VAL 263 H -0.05 0.34 -0.21 -0.55 8.24 7.77 1s4eA1 VAL 263 HA -0.01 0.03 0.25 -0.75 4.13 3.65 1s4eA1 VAL 263 HB -0.06 0.13 0.05 -0.04 2.12 2.19 1s4eA1 VAL 263 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1s4eA1 VAL 263 HG23 -0.08 0.08 -0.10 -0.04 0.95 0.81 1s4eA1 GLY 264 H 0.01 0.31 -0.54 -0.55 8.43 7.66 1s4eA1 GLY 264 HA2 0.09 -0.06 0.09 -0.51 4.01 3.62 1s4eA1 GLY 264 HA3 0.12 0.12 -0.04 -0.51 4.01 3.70 1s4eA1 LYS 265 H 0.05 0.40 -0.18 -0.55 8.42 8.14 1s4eA1 LYS 265 HA 0.07 0.08 0.41 -0.75 4.32 4.13 1s4eA1 LYS 265 HB2 0.04 0.06 0.18 -0.04 1.87 2.11 1s4eA1 LYS 265 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 1s4eA1 LYS 265 HG2 0.05 -0.03 0.08 -0.04 1.46 1.53 1s4eA1 LYS 265 HG3 0.06 0.13 0.13 -0.04 1.46 1.74 1s4eA1 LYS 265 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1s4eA1 LYS 265 HD3 0.03 -0.05 0.01 -0.04 1.68 1.64 1s4eA1 ILE 266 H 0.04 0.42 -0.42 -0.55 8.25 7.75 1s4eA1 ILE 266 HA 0.05 0.00 0.41 -0.75 4.18 3.89 1s4eA1 ILE 266 HB 0.03 0.20 0.12 -0.04 1.89 2.19 1s4eA1 ILE 266 HG12 0.02 -0.06 -0.01 -0.04 1.49 1.40 1s4eA1 ILE 266 HG13 0.02 0.13 0.03 -0.04 1.21 1.35 1s4eA1 ILE 266 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 1s4eA1 ILE 266 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.64 1s4eA1 LEU 267 H 0.06 0.54 -0.03 -0.55 8.37 8.39 1s4eA1 LEU 267 HA 0.06 -0.03 0.41 -0.75 4.35 4.03 1s4eA1 LEU 267 HB2 0.06 0.08 0.05 -0.04 1.64 1.79 1s4eA1 LEU 267 HB3 0.06 -0.03 -0.13 -0.04 1.64 1.50 1s4eA1 LEU 267 HG 0.08 0.04 -0.08 -0.04 1.64 1.63 1s4eA1 LEU 267 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1s4eA1 LEU 267 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1s4eA1 THR 268 H 0.08 0.45 -0.28 -0.55 8.28 7.97 1s4eA1 THR 268 HA 0.04 0.14 0.43 -0.75 4.39 4.25 1s4eA1 THR 268 HB 0.11 0.17 0.25 -0.04 4.32 4.81 1s4eA1 THR 268 HG23 0.28 -0.02 -0.06 -0.04 1.22 1.38 1s4eA1 THR 269 H 0.12 0.44 -0.09 -0.55 8.28 8.20 1s4eA1 THR 269 HA 0.25 -0.00 0.41 -0.75 4.39 4.29 1s4eA1 THR 269 HB 0.09 0.12 0.22 -0.04 4.32 4.70 1s4eA1 THR 269 HG23 0.11 -0.03 -0.06 -0.04 1.22 1.20 1s4eA1 ALA 270 H 0.09 0.70 -0.04 -0.55 8.40 8.60 1s4eA1 ALA 270 HA 0.12 -0.05 0.43 -0.75 4.34 4.08 1s4eA1 ALA 270 HB3 0.07 0.03 0.16 -0.04 1.41 1.62 1s4eA1 HIS 271 H 0.05 0.68 -0.14 -0.55 8.41 8.46 1s4eA1 HIS 271 HA -0.16 -0.06 0.42 -0.75 4.63 4.07 1s4eA1 HIS 271 HB2 -0.28 0.08 0.33 -0.04 3.26 3.35 1s4eA1 HIS 271 HB3 -0.72 0.22 0.24 -0.04 3.20 2.90 1s4eA1 HIS 271 HD2 -2.85 0.07 -0.18 -0.04 6.97 3.97 1s4eA1 HIS 271 HE1 -0.18 -0.07 -0.07 -0.04 7.75 7.39 1s4eA1 TRP 272 H 0.09 0.57 -0.05 -0.55 7.97 8.04 1s4eA1 TRP 272 HA 0.01 -0.04 0.49 -0.75 4.62 4.32 1s4eA1 TRP 272 HB2 0.08 0.15 0.15 -0.04 3.23 3.57 1s4eA1 TRP 272 HB3 0.06 -0.05 0.12 -0.04 3.23 3.32 1s4eA1 TRP 272 HD1 0.09 0.10 -0.00 -0.04 7.22 7.36 1s4eA1 TRP 272 HE1 0.05 0.04 -0.02 -0.04 10.20 10.22 1s4eA1 TRP 272 HE3 0.08 -0.07 0.03 -0.04 7.59 7.59 1s4eA1 TRP 272 HZ2 0.02 0.07 -0.06 -0.04 7.44 7.42 1s4eA1 TRP 272 HZ3 0.13 -0.05 -0.05 -0.04 7.13 7.13 1s4eA1 TRP 272 HH2 0.11 0.00 -0.03 -0.04 7.19 7.24 1s4eA1 ASP 273 H 0.15 0.44 -0.31 -0.55 8.40 8.14 1s4eA1 ASP 273 HA 0.17 0.08 0.66 -0.75 4.63 4.79 1s4eA1 ASP 273 HB2 0.19 0.11 0.07 -0.04 2.71 3.04 1s4eA1 ASP 273 HB3 0.31 0.04 0.13 -0.04 2.70 3.14 1s4eA1 LEU 274 H -0.01 0.70 0.10 -0.55 8.37 8.62 1s4eA1 LEU 274 HA -0.49 -0.01 0.51 -0.75 4.35 3.61 1s4eA1 LEU 274 HB2 -0.27 0.19 0.25 -0.04 1.64 1.77 1s4eA1 LEU 274 HB3 -0.30 -0.10 -0.08 -0.04 1.64 1.11 1s4eA1 LEU 274 HG -0.06 0.05 0.04 -0.04 1.64 1.63 1s4eA1 LEU 274 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1s4eA1 LEU 274 HD23 -0.55 -0.02 -0.05 -0.04 0.89 0.24 1s4eA1 ALA 275 H -0.21 0.60 -0.11 -0.55 8.40 8.13 1s4eA1 ALA 275 HA -0.16 -0.20 0.27 -0.75 4.34 3.49 1s4eA1 ALA 275 HB3 -0.07 0.00 0.06 -0.04 1.41 1.37 1s4eA1 GLU 276 H 0.13 0.48 -0.13 -0.55 8.60 8.53 1s4eA1 GLU 276 HA 0.10 0.08 0.60 -0.75 4.29 4.32 1s4eA1 GLU 276 HB2 0.13 0.11 0.17 -0.04 2.09 2.47 1s4eA1 GLU 276 HB3 0.09 -0.03 0.03 -0.04 1.99 2.05 1s4eA1 GLU 276 HG2 0.24 -0.05 0.08 -0.04 2.34 2.57 1s4eA1 GLU 276 HG3 0.11 -0.01 0.06 -0.04 2.34 2.46 1s4eA1 ASN 277 H 0.07 0.44 -0.06 -0.55 8.53 8.44 1s4eA1 ASN 277 HA 0.13 0.18 0.73 -0.75 4.76 5.04 1s4eA1 ASN 277 HB2 0.17 0.11 0.19 -0.04 2.88 3.32 1s4eA1 ASN 277 HB3 0.21 0.07 0.02 -0.04 2.79 3.05 1s4eA1 ASN 277 HD21 0.12 -0.02 0.00 -0.04 7.03 7.09 1s4eA1 ASN 277 HD22 0.16 -0.02 0.10 -0.04 7.74 7.95 1s4eA1 TYR 278 H -0.00 0.28 0.19 -0.55 8.29 8.21 1s4eA1 TYR 278 HA -0.18 0.11 0.64 -0.75 4.56 4.38 1s4eA1 TYR 278 HB2 -0.81 -0.03 0.14 -0.04 3.06 2.32 1s4eA1 TYR 278 HB3 -0.60 -0.04 0.05 -0.04 2.98 2.35 1s4eA1 TYR 278 HD2 -0.46 0.03 0.04 -0.04 7.15 6.72 1s4eA1 TYR 278 HE2 -0.31 -0.01 -0.01 -0.04 6.85 6.48 1s4eA1 ARG 279 H -0.03 0.12 -0.39 -0.55 8.46 7.61 1s4eA1 ARG 279 HA -0.05 0.19 0.26 -0.75 4.34 3.99 1s4eA1 ARG 279 HB2 0.08 0.10 -0.23 -0.04 1.90 1.81 1s4eA1 ARG 279 HB3 0.06 -0.09 0.17 -0.04 1.80 1.89 1s4eA1 ARG 279 HG2 0.07 0.12 -0.12 -0.04 1.67 1.70 1s4eA1 ARG 279 HG3 0.14 0.11 -0.27 -0.04 1.67 1.61 1s4eA1 ARG 279 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.21 1s4eA1 ARG 279 HD3 0.08 -0.07 0.01 -0.04 3.22 3.19 1s4eA1 VAL 280 H -0.27 0.22 -0.16 -0.55 8.24 7.47 1s4eA1 VAL 280 HA -1.26 0.24 0.94 -0.75 4.13 3.29 1s4eA1 VAL 280 HB -0.71 -0.05 0.25 -0.04 2.12 1.57 1s4eA1 VAL 280 HG13 -0.28 0.07 -0.19 -0.04 0.97 0.53 1s4eA1 VAL 280 HG23 -0.29 -0.02 -0.07 -0.04 0.95 0.54 1s4eA1 SER 281 H -0.25 0.17 -0.06 -0.55 8.46 7.78 1s4eA1 SER 281 HA -0.18 0.08 0.81 -0.75 4.49 4.46 1s4eA1 SER 281 HB2 -0.33 0.03 0.01 -0.04 3.95 3.63 1s4eA1 SER 281 HB3 -0.10 0.09 0.04 -0.04 3.93 3.92 1s4eA1 CYS 282 H 0.02 0.23 0.20 -0.55 8.50 8.40 1s4eA1 CYS 282 HA 0.05 0.22 0.40 -0.75 4.58 4.50 1s4eA1 CYS 282 HB2 0.05 0.02 0.09 -0.04 2.97 3.09 1s4eA1 CYS 282 HB3 0.02 0.21 -0.25 -0.04 2.97 2.91 1s4eA1 GLU 283 H 0.10 0.25 0.12 -0.55 8.60 8.51 1s4eA1 GLU 283 HA 0.19 0.11 0.28 -0.75 4.29 4.12 1s4eA1 GLU 283 HB2 0.15 0.04 0.13 -0.04 2.09 2.37 1s4eA1 GLU 283 HB3 0.13 0.00 0.05 -0.04 1.99 2.14 1s4eA1 GLU 283 HG2 0.34 -0.01 -0.07 -0.04 2.34 2.56 1s4eA1 GLU 283 HG3 0.22 0.03 0.04 -0.04 2.34 2.59 1s4eA1 GLU 284 H 0.01 0.03 -0.33 -0.55 8.60 7.76 1s4eA1 GLU 284 HA 0.14 0.21 0.48 -0.75 4.29 4.37 1s4eA1 GLU 284 HB2 0.12 0.09 -0.01 -0.04 2.09 2.25 1s4eA1 GLU 284 HB3 -1.24 0.10 -0.01 -0.04 1.99 0.79 1s4eA1 GLU 284 HG2 -0.09 -0.12 -0.04 -0.04 2.34 2.05 1s4eA1 GLU 284 HG3 -0.21 0.09 -0.07 -0.04 2.34 2.11 1s4eA1 LEU 285 H 0.10 0.04 -0.11 -0.55 8.37 7.85 1s4eA1 LEU 285 HA 0.16 0.15 0.57 -0.75 4.35 4.48 1s4eA1 LEU 285 HB2 0.10 -0.10 0.14 -0.04 1.64 1.74 1s4eA1 LEU 285 HB3 0.16 0.02 -0.00 -0.04 1.64 1.78 1s4eA1 LEU 285 HG 0.03 -0.09 -0.07 -0.04 1.64 1.47 1s4eA1 LEU 285 HD13 -0.01 0.02 0.03 -0.04 0.93 0.92 1s4eA1 LEU 285 HD23 0.03 0.06 -0.21 -0.04 0.89 0.73 1s4eA1 ASP 286 H 0.21 0.37 -0.22 -0.55 8.40 8.21 1s4eA1 ASP 286 HA 0.06 0.04 0.33 -0.75 4.63 4.30 1s4eA1 ASP 286 HB2 0.31 0.13 0.04 -0.04 2.71 3.14 1s4eA1 ASP 286 HB3 0.47 0.04 -0.03 -0.04 2.70 3.14 1s4eA1 PHE 287 H 0.42 0.30 -0.23 -0.55 8.34 8.28 1s4eA1 PHE 287 HA 0.16 0.06 0.39 -0.75 4.62 4.48 1s4eA1 PHE 287 HB2 0.36 0.07 0.12 -0.04 3.15 3.66 1s4eA1 PHE 287 HB3 0.43 0.05 0.12 -0.04 3.06 3.62 1s4eA1 PHE 287 HD2 0.31 -0.01 -0.13 -0.04 7.28 7.41 1s4eA1 PHE 287 HE2 0.09 0.00 -0.15 -0.04 7.38 7.28 1s4eA1 PHE 287 HZ -0.01 0.06 -0.19 -0.04 7.32 7.14 1s4eA1 PHE 288 H 0.44 0.37 -0.27 -0.55 8.34 8.32 1s4eA1 PHE 288 HA -0.16 0.06 0.40 -0.75 4.62 4.16 1s4eA1 PHE 288 HB2 -0.28 0.03 0.04 -0.04 3.15 2.90 1s4eA1 PHE 288 HB3 -0.06 0.09 0.10 -0.04 3.06 3.15 1s4eA1 PHE 288 HD2 -0.78 0.02 -0.21 -0.04 7.28 6.26 1s4eA1 PHE 288 HE2 -0.16 0.04 -0.32 -0.04 7.38 6.90 1s4eA1 PHE 288 HZ -0.02 0.01 -0.25 -0.04 7.32 7.03 1s4eA1 VAL 289 H 0.01 0.45 -0.21 -0.55 8.24 7.95 1s4eA1 VAL 289 HA -0.33 -0.00 0.28 -0.75 4.13 3.32 1s4eA1 VAL 289 HB -0.39 0.05 0.08 -0.04 2.12 1.82 1s4eA1 VAL 289 HG13 -0.30 -0.00 -0.19 -0.04 0.97 0.44 1s4eA1 VAL 289 HG23 -0.54 -0.01 -0.12 -0.04 0.95 0.24 1s4eA1 LYS 290 H -0.05 0.50 -0.25 -0.55 8.42 8.06 1s4eA1 LYS 290 HA 0.03 0.01 0.31 -0.75 4.32 3.92 1s4eA1 LYS 291 H -0.35 0.36 -0.30 -0.55 8.42 7.58 1s4eA1 LYS 291 HA -0.26 0.05 0.32 -0.75 4.32 3.67 1s4eA1 LYS 291 HB2 -0.52 0.20 0.14 -0.04 1.87 1.65 1s4eA1 LYS 291 HB3 -0.34 -0.07 -0.07 -0.04 1.79 1.27 1s4eA1 LYS 291 HG2 -0.65 -0.04 -0.05 -0.04 1.46 0.68 1s4eA1 LYS 291 HG3 -0.27 -0.03 -0.03 -0.04 1.46 1.09 1s4eA1 LYS 291 HD2 -0.34 0.03 -0.16 -0.04 1.69 1.18 1s4eA1 LYS 291 HD3 -0.91 -0.00 -0.04 -0.04 1.68 0.68 1s4eA1 ALA 292 H -0.56 0.57 -0.16 -0.55 8.40 7.71 1s4eA1 ALA 292 HA -0.34 -0.03 0.23 -0.75 4.34 3.44 1s4eA1 ALA 292 HB3 -0.56 0.01 0.02 -0.04 1.41 0.84 1s4eA1 GLU 294 HA -0.07 -0.09 0.30 -0.75 4.29 3.67 1s4eA1 GLU 294 HB2 -0.11 0.02 -0.03 -0.04 2.09 1.93 1s4eA1 GLU 294 HB3 -0.07 -0.09 0.11 -0.04 1.99 1.89 1s4eA1 GLU 294 HG2 -0.08 -0.04 0.12 -0.04 2.34 2.30 1s4eA1 GLU 294 HG3 -0.14 0.18 0.13 -0.04 2.34 2.47 1s4eA1 LEU 295 H -0.13 0.43 -1.28 -0.55 8.37 6.84 1s4eA1 LEU 295 HA -0.08 0.12 0.83 -0.75 4.35 4.47 1s4eA1 LEU 295 HB2 -0.14 0.05 0.03 -0.04 1.64 1.54 1s4eA1 LEU 295 HB3 -0.09 -0.12 0.14 -0.04 1.64 1.53 1s4eA1 LEU 295 HG -0.13 0.21 -0.21 -0.04 1.64 1.48 1s4eA1 LEU 295 HD13 -0.11 -0.04 -0.10 -0.04 0.93 0.64 1s4eA1 LEU 295 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 1s4eA1 GLY 296 H -0.10 0.23 0.22 -0.55 8.43 8.23 1s4eA1 GLY 296 HA2 -0.10 0.02 0.20 -0.51 4.01 3.61 1s4eA1 GLY 296 HA3 -0.12 0.06 0.30 -0.51 4.01 3.74 1s4eA1 ALA 297 H -0.13 0.36 0.03 -0.55 8.40 8.12 1s4eA1 ALA 297 HA -0.18 -0.00 0.58 -0.75 4.34 3.98 1s4eA1 ALA 297 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.34 1s4eA1 TYR 298 H -0.06 0.46 0.32 -0.55 8.29 8.46 1s4eA1 TYR 298 HA 0.01 0.08 0.63 -0.75 4.56 4.52 1s4eA1 TYR 298 HB2 0.03 -0.06 0.14 -0.04 3.06 3.13 1s4eA1 TYR 298 HB3 0.02 0.01 0.06 -0.04 2.98 3.02 1s4eA1 TYR 298 HD2 0.02 -0.03 -0.23 -0.04 7.15 6.87 1s4eA1 TYR 298 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 1s4eA1 GLY 299 H 0.14 0.21 0.21 -0.55 8.43 8.45 1s4eA1 GLY 299 HA2 0.05 0.15 0.25 -0.51 4.01 3.96 1s4eA1 GLY 299 HA3 0.09 0.22 0.48 -0.51 4.01 4.28 1s4eA1 ALA 300 H 0.02 0.35 0.22 -0.55 8.40 8.44 1s4eA1 ALA 300 HA 0.07 0.19 0.71 -0.75 4.34 4.56 1s4eA1 ALA 300 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1s4eA1 ARG 301 H 0.07 0.49 0.30 -0.55 8.46 8.78 1s4eA1 ARG 301 HA -0.07 -0.03 0.73 -0.75 4.34 4.21 1s4eA1 ARG 301 HB2 0.03 0.16 -0.44 -0.04 1.90 1.61 1s4eA1 ARG 301 HB3 0.05 -0.01 -0.15 -0.04 1.80 1.65 1s4eA1 ARG 301 HG2 0.07 0.43 -0.09 -0.04 1.67 2.04 1s4eA1 ARG 301 HG3 0.08 -0.13 0.05 -0.04 1.67 1.62 1s4eA1 ARG 301 HD2 0.05 -0.15 -0.01 -0.04 3.22 3.07 1s4eA1 ARG 301 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 1s4eA1 LEU 302 H 0.42 0.05 0.18 -0.55 8.37 8.48 1s4eA1 LEU 302 HA 0.05 0.05 0.67 -0.75 4.35 4.37 1s4eA1 LEU 302 HB2 0.03 0.13 0.16 -0.04 1.64 1.92 1s4eA1 LEU 302 HB3 0.13 -0.10 0.14 -0.04 1.64 1.77 1s4eA1 LEU 302 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 1s4eA1 LEU 302 HD13 0.01 -0.00 -0.45 -0.04 0.93 0.44 1s4eA1 LEU 302 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 1s4eA1 THR 303 H 0.01 0.62 0.41 -0.55 8.28 8.77 1s4eA1 THR 303 HA 0.01 0.11 0.68 -0.75 4.39 4.44 1s4eA1 THR 303 HB 0.02 0.13 -0.24 -0.04 4.32 4.19 1s4eA1 THR 303 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 1s4eA1 GLY 304 H -0.01 0.07 0.12 -0.55 8.43 8.06 1s4eA1 GLY 304 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.77 1s4eA1 GLY 304 HA3 -0.02 0.11 0.80 -0.51 4.01 4.39 1s4eA1 ALA 305 H 0.01 0.11 0.18 -0.55 8.40 8.15 1s4eA1 ALA 305 HA 0.11 -0.02 0.21 -0.75 4.34 3.88 1s4eA1 ALA 305 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1s4eA1 GLY 306 H 0.08 0.07 -0.16 -0.55 8.43 7.88 1s4eA1 GLY 306 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.73 1s4eA1 GLY 306 HA3 -0.15 0.32 0.91 -0.51 4.01 4.58 1s4eA1 PHE 307 H -0.41 0.77 0.19 -0.55 8.34 8.34 1s4eA1 PHE 307 HA -0.01 0.07 0.15 -0.75 4.62 4.08 1s4eA1 PHE 307 HB2 0.01 0.12 -0.22 -0.04 3.15 3.02 1s4eA1 PHE 307 HB3 -0.01 -0.15 0.15 -0.04 3.06 3.00 1s4eA1 PHE 307 HD2 0.03 -0.03 -0.17 -0.04 7.28 7.07 1s4eA1 PHE 307 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 1s4eA1 PHE 307 HZ -0.08 0.11 0.02 -0.04 7.32 7.33 1s4eA1 GLY 308 H 0.00 0.14 -0.33 -0.55 8.43 7.70 1s4eA1 GLY 308 HA2 -0.06 -0.09 0.24 -0.51 4.01 3.59 1s4eA1 GLY 308 HA3 -0.05 0.16 0.60 -0.51 4.01 4.22 1s4eA1 GLY 309 H -0.00 0.53 0.28 -0.55 8.43 8.69 1s4eA1 GLY 309 HA2 0.17 0.08 0.40 -0.51 4.01 4.15 1s4eA1 GLY 309 HA3 0.05 -0.01 0.49 -0.51 4.01 4.04 1s4eA1 SER 310 H 0.03 0.16 0.41 -0.55 8.46 8.51 1s4eA1 SER 310 HA 0.04 0.28 1.02 -0.75 4.49 5.07 1s4eA1 SER 310 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.90 1s4eA1 SER 310 HB3 0.00 0.02 -0.05 -0.04 3.93 3.87 1s4eA1 ALA 311 H -0.12 0.51 0.41 -0.55 8.40 8.66 1s4eA1 ALA 311 HA -0.02 0.07 0.92 -0.75 4.34 4.55 1s4eA1 ALA 311 HB3 -0.20 -0.00 -0.03 -0.04 1.41 1.14 1s4eA1 ILE 312 H 0.05 0.74 0.32 -0.55 8.25 8.81 1s4eA1 ILE 312 HA 0.08 0.46 1.03 -0.75 4.18 5.00 1s4eA1 ILE 312 HB 0.07 -0.02 -0.04 -0.04 1.89 1.86 1s4eA1 ILE 312 HG12 0.06 0.18 0.06 -0.04 1.49 1.74 1s4eA1 ILE 312 HG13 0.09 -0.09 -0.18 -0.04 1.21 0.99 1s4eA1 ILE 312 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 1s4eA1 ILE 312 HD13 0.05 0.03 -0.10 -0.04 0.88 0.82 1s4eA1 ALA 313 H 0.20 0.45 0.34 -0.55 8.40 8.84 1s4eA1 ALA 313 HA 0.13 0.25 0.98 -0.75 4.34 4.94 1s4eA1 ALA 313 HB3 0.11 -0.01 0.05 -0.04 1.41 1.52 1s4eA1 LEU 314 H 0.13 0.64 0.34 -0.55 8.37 8.94 1s4eA1 LEU 314 HA 0.21 0.26 0.94 -0.75 4.35 5.01 1s4eA1 LEU 314 HB2 0.25 -0.16 0.19 -0.04 1.64 1.88 1s4eA1 LEU 314 HB3 0.27 0.02 0.02 -0.04 1.64 1.91 1s4eA1 LEU 314 HG 0.15 0.01 -0.11 -0.04 1.64 1.66 1s4eA1 LEU 314 HD13 0.13 -0.00 -0.13 -0.04 0.93 0.89 1s4eA1 LEU 314 HD23 0.26 0.02 -0.18 -0.04 0.89 0.95 1s4eA1 VAL 315 H 0.25 0.50 0.31 -0.55 8.24 8.74 1s4eA1 VAL 315 HA -0.00 0.08 0.75 -0.75 4.13 4.21 1s4eA1 VAL 315 HB 0.11 0.09 -0.20 -0.04 2.12 2.08 1s4eA1 VAL 315 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.73 1s4eA1 VAL 315 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 1s4eA1 ASP 316 H -0.00 0.18 0.15 -0.55 8.40 8.18 1s4eA1 ASP 316 HA 0.18 0.23 0.70 -0.75 4.63 4.99 1s4eA1 ASP 316 HB2 0.02 -0.01 0.15 -0.04 2.71 2.84 1s4eA1 ASP 316 HB3 0.07 -0.07 0.10 -0.04 2.70 2.75 1s4eA1 LYS 317 H 0.10 0.52 0.13 -0.55 8.42 8.62 1s4eA1 LYS 317 HA 0.09 0.07 0.23 -0.75 4.32 3.95 1s4eA1 LYS 317 HB2 0.09 0.06 -0.08 -0.04 1.87 1.90 1s4eA1 LYS 317 HB3 0.06 -0.05 0.06 -0.04 1.79 1.83 1s4eA1 LYS 317 HG2 0.06 -0.06 -0.11 -0.04 1.46 1.32 1s4eA1 LYS 317 HG3 0.08 0.02 -0.03 -0.04 1.46 1.48 1s4eA1 LYS 317 HD2 0.07 0.30 0.09 -0.04 1.69 2.10 1s4eA1 LYS 317 HD3 0.05 -0.07 -0.01 -0.04 1.68 1.61 1s4eA1 LYS 317 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.90 1s4eA1 LYS 317 HE3 0.06 0.07 -0.00 -0.04 2.99 3.08 1s4eA1 ASP 318 H 0.05 0.12 -0.09 -0.55 8.40 7.94 1s4eA1 ASP 318 HA 0.04 0.11 0.43 -0.75 4.63 4.46 1s4eA1 ASP 318 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 1s4eA1 ASP 318 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1s4eA1 LYS 319 H 0.04 0.29 -0.55 -0.55 8.42 7.64 1s4eA1 LYS 319 HA 0.01 0.19 0.81 -0.75 4.32 4.58 1s4eA1 LYS 319 HB2 -0.01 0.05 0.01 -0.04 1.87 1.88 1s4eA1 LYS 319 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 1s4eA1 LYS 319 HG2 0.00 0.04 -0.15 -0.04 1.46 1.31 1s4eA1 LYS 319 HG3 0.01 -0.13 -0.08 -0.04 1.46 1.22 1s4eA1 LYS 319 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.58 1s4eA1 LYS 319 HD3 -0.04 0.09 0.02 -0.04 1.68 1.70 1s4eA1 LYS 319 HE2 -0.04 0.06 0.01 -0.04 2.99 2.98 1s4eA1 LYS 319 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1s4eA1 ALA 320 H 0.05 0.38 -0.20 -0.55 8.40 8.09 1s4eA1 ALA 320 HA 0.04 0.04 0.13 -0.75 4.34 3.80 1s4eA1 ALA 320 HB3 0.09 0.04 -0.00 -0.04 1.41 1.50 1s4eA1 LYS 321 H 0.08 0.20 -0.06 -0.55 8.42 8.08 1s4eA1 LYS 321 HA 0.19 0.05 0.47 -0.75 4.32 4.27 1s4eA1 LYS 321 HB2 0.11 0.03 0.08 -0.04 1.87 2.05 1s4eA1 LYS 321 HB3 0.07 0.03 0.04 -0.04 1.79 1.89 1s4eA1 LYS 321 HG2 0.09 0.02 -0.21 -0.04 1.46 1.32 1s4eA1 LYS 321 HG3 0.18 -0.03 0.03 -0.04 1.46 1.61 1s4eA1 LYS 321 HD2 0.07 0.01 -0.00 -0.04 1.69 1.73 1s4eA1 LYS 321 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 1s4eA1 LYS 321 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1s4eA1 LYS 321 HE3 0.05 0.01 -0.04 -0.04 2.99 2.96 1s4eA1 THR 322 H 0.03 0.14 -0.29 -0.55 8.28 7.61 1s4eA1 THR 322 HA 0.02 0.05 0.46 -0.75 4.39 4.17 1s4eA1 THR 322 HB -0.00 0.13 0.06 -0.04 4.32 4.46 1s4eA1 THR 322 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.14 1s4eA1 ILE 323 H -0.02 0.42 -0.15 -0.55 8.25 7.95 1s4eA1 ILE 323 HA -0.07 0.08 0.47 -0.75 4.18 3.90 1s4eA1 ILE 323 HB -0.04 0.03 0.11 -0.04 1.89 1.94 1s4eA1 ILE 323 HG12 -0.07 0.11 0.02 -0.04 1.49 1.50 1s4eA1 ILE 323 HG13 -0.04 0.00 0.05 -0.04 1.21 1.18 1s4eA1 ILE 323 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.55 1s4eA1 ILE 323 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.63 1s4eA1 GLY 324 H -0.14 0.61 0.01 -0.55 8.43 8.37 1s4eA1 GLY 324 HA2 -0.39 -0.01 0.38 -0.51 4.01 3.49 1s4eA1 GLY 324 HA3 -1.01 0.06 0.23 -0.51 4.01 2.78 1s4eA1 ASP 325 H -0.12 0.61 -0.16 -0.55 8.40 8.19 1s4eA1 ASP 325 HA 0.09 -0.02 0.35 -0.75 4.63 4.30 1s4eA1 ASP 325 HB2 0.03 0.12 0.10 -0.04 2.71 2.93 1s4eA1 ASP 325 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.65 1s4eA1 ALA 326 H -0.05 0.40 -0.44 -0.55 8.40 7.77 1s4eA1 ALA 326 HA 0.01 -0.01 0.45 -0.75 4.34 4.05 1s4eA1 ALA 326 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 1s4eA1 ILE 327 H -0.07 0.67 0.04 -0.55 8.25 8.34 1s4eA1 ILE 327 HA -0.01 0.02 0.44 -0.75 4.18 3.88 1s4eA1 ILE 327 HB -0.08 0.05 0.05 -0.04 1.89 1.87 1s4eA1 ILE 327 HG12 -0.25 -0.01 -0.20 -0.04 1.49 0.99 1s4eA1 ILE 327 HG13 -0.16 0.14 -0.05 -0.04 1.21 1.10 1s4eA1 ILE 327 HG23 -0.29 -0.02 -0.13 -0.04 0.93 0.45 1s4eA1 ILE 327 HD13 -0.45 -0.01 -0.19 -0.04 0.88 0.18 1s4eA1 LEU 328 H 0.09 0.71 -0.18 -0.55 8.37 8.45 1s4eA1 LEU 328 HA 0.49 -0.02 0.24 -0.75 4.35 4.31 1s4eA1 LEU 328 HB2 0.21 0.13 0.03 -0.04 1.64 1.96 1s4eA1 LEU 328 HB3 0.19 0.05 -0.05 -0.04 1.64 1.79 1s4eA1 LEU 328 HG 0.34 -0.08 -0.16 -0.04 1.64 1.70 1s4eA1 LEU 328 HD13 0.15 0.01 -0.07 -0.04 0.93 0.98 1s4eA1 LEU 328 HD23 0.16 0.04 -0.14 -0.04 0.89 0.90 1s4eA1 ARG 329 H 0.13 0.44 -0.27 -0.55 8.46 8.21 1s4eA1 ARG 329 HA 0.13 0.04 0.26 -0.75 4.34 4.01 1s4eA1 ARG 329 HB2 0.08 0.05 0.10 -0.04 1.90 2.09 1s4eA1 ARG 329 HB3 0.07 0.05 0.11 -0.04 1.80 1.99 1s4eA1 GLU 330 H 0.13 0.49 -0.06 -0.55 8.60 8.62 1s4eA1 GLU 330 HA 0.14 -0.01 0.48 -0.75 4.29 4.14 1s4eA1 GLU 330 HB2 0.08 0.10 0.15 -0.04 2.09 2.38 1s4eA1 GLU 330 HB3 0.17 0.08 0.19 -0.04 1.99 2.39 1s4eA1 GLU 330 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 1s4eA1 GLU 330 HG3 0.27 -0.04 -0.09 -0.04 2.34 2.44 1s4eA1 TYR 331 H 0.46 0.78 -0.14 -0.55 8.29 8.83 1s4eA1 TYR 331 HA 0.06 -0.06 0.37 -0.75 4.56 4.18 1s4eA1 TYR 331 HB2 0.46 0.01 0.04 -0.04 3.06 3.52 1s4eA1 TYR 331 HB3 0.45 0.17 0.10 -0.04 2.98 3.66 1s4eA1 TYR 331 HD2 0.49 0.06 -0.15 -0.04 7.15 7.50 1s4eA1 TYR 331 HE2 0.25 0.01 -0.04 -0.04 6.85 7.03 1s4eA1 LEU 332 H 0.30 0.57 -0.10 -0.55 8.37 8.59 1s4eA1 LEU 332 HA 0.17 0.14 0.45 -0.75 4.35 4.35 1s4eA1 LEU 332 HB2 0.18 0.15 0.17 -0.04 1.64 2.10 1s4eA1 LEU 332 HB3 0.10 -0.04 0.00 -0.04 1.64 1.65 1s4eA1 LEU 332 HG 0.11 -0.03 0.05 -0.04 1.64 1.73 1s4eA1 LEU 332 HD13 0.27 0.01 0.05 -0.04 0.93 1.22 1s4eA1 LEU 332 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.93 1s4eA1 ALA 333 H 0.04 0.38 -0.33 -0.55 8.40 7.93 1s4eA1 ALA 333 HA -0.05 0.04 0.67 -0.75 4.34 4.24 1s4eA1 ALA 333 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1s4eA1 LYS 334 H -0.28 0.26 -0.18 -0.55 8.42 7.66 1s4eA1 LYS 334 HA -0.43 0.10 0.77 -0.75 4.32 4.00 1s4eA1 LYS 334 HB2 -0.76 0.07 0.10 -0.04 1.87 1.24 1s4eA1 LYS 334 HB3 -1.88 -0.02 0.06 -0.04 1.79 -0.09 1s4eA1 LYS 334 HG2 -0.94 -0.04 0.04 -0.04 1.46 0.48 1s4eA1 LYS 334 HG3 -0.48 -0.00 0.04 -0.04 1.46 0.98 1s4eA1 LYS 334 HD2 -1.14 0.02 -0.03 -0.04 1.69 0.51 1s4eA1 LYS 334 HD3 -1.20 -0.08 -0.05 -0.04 1.68 0.32 1s4eA1 LYS 334 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1s4eA1 LYS 334 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1s4eA1 PHE 335 H -0.37 0.65 0.18 -0.55 8.34 8.26 1s4eA1 PHE 335 HA -0.34 0.16 1.00 -0.75 4.62 4.69 1s4eA1 PHE 335 HB2 -0.41 0.08 -0.00 -0.04 3.15 2.77 1s4eA1 PHE 335 HB3 -0.43 -0.16 0.09 -0.04 3.06 2.52 1s4eA1 PHE 335 HD2 -1.00 0.08 0.00 -0.04 7.28 6.32 1s4eA1 PHE 335 HE2 -0.48 -0.02 -0.05 -0.04 7.38 6.80 1s4eA1 PHE 335 HZ -0.19 0.00 -0.13 -0.04 7.32 6.95 1s4eA1 SER 336 H -0.51 0.05 0.14 -0.55 8.46 7.60 1s4eA1 SER 336 HA -0.13 0.28 0.53 -0.75 4.49 4.42 1s4eA1 SER 336 HB2 -0.20 0.01 0.12 -0.04 3.95 3.84 1s4eA1 SER 336 HB3 -0.24 0.03 0.04 -0.04 3.93 3.72 1s4eA1 TRP 337 H -0.32 -0.04 -0.22 -0.55 7.97 6.84 1s4eA1 TRP 337 HA 0.02 0.04 0.35 -0.75 4.62 4.29 1s4eA1 TRP 337 HB2 0.11 0.17 -0.04 -0.04 3.23 3.43 1s4eA1 TRP 337 HB3 -0.03 0.02 0.04 -0.04 3.23 3.22 1s4eA1 TRP 337 HD1 -0.12 0.07 -0.03 -0.04 7.22 7.10 1s4eA1 TRP 337 HE1 -0.26 -0.05 -0.03 -0.04 10.20 9.82 1s4eA1 TRP 337 HE3 0.01 0.09 -0.00 -0.04 7.59 7.64 1s4eA1 TRP 337 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 1s4eA1 TRP 337 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 1s4eA1 TRP 337 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 1s4eA1 LYS 338 H 0.24 0.11 0.12 -0.55 8.42 8.33 1s4eA1 LYS 338 HA 0.10 0.20 0.67 -0.75 4.32 4.54 1s4eA1 LYS 338 HB2 0.10 -0.06 0.22 -0.04 1.87 2.08 1s4eA1 LYS 338 HB3 0.07 0.03 0.09 -0.04 1.79 1.93 1s4eA1 ALA 339 H 0.13 0.38 -0.16 -0.55 8.40 8.21 1s4eA1 ALA 339 HA -0.38 0.03 0.46 -0.75 4.34 3.70 1s4eA1 ALA 339 HB3 -0.33 0.02 -0.03 -0.04 1.41 1.03 1s4eA1 LYS 340 H -0.28 0.24 0.27 -0.55 8.42 8.10 1s4eA1 LYS 340 HA -0.23 0.19 0.68 -0.75 4.32 4.21 1s4eA1 LYS 340 HB2 -0.13 -0.10 -0.02 -0.04 1.87 1.58 1s4eA1 LYS 340 HB3 -0.43 0.04 0.10 -0.04 1.79 1.46 1s4eA1 TYR 341 H -0.53 0.23 0.16 -0.55 8.29 7.60 1s4eA1 TYR 341 HA -0.39 0.15 0.56 -0.75 4.56 4.14 1s4eA1 TYR 341 HB2 0.06 0.14 0.14 -0.04 3.06 3.35 1s4eA1 TYR 341 HB3 -0.06 -0.01 -0.06 -0.04 2.98 2.81 1s4eA1 TYR 341 HD2 -0.00 0.02 -0.25 -0.04 7.15 6.88 1s4eA1 TYR 341 HE2 0.02 0.00 -0.17 -0.04 6.85 6.66 1s4eA1 PHE 342 H 0.19 0.64 0.26 -0.55 8.34 8.88 1s4eA1 PHE 342 HA -0.14 0.14 0.84 -0.75 4.62 4.71 1s4eA1 PHE 342 HB2 -0.03 -0.07 -0.02 -0.04 3.15 2.98 1s4eA1 PHE 342 HB3 -0.06 0.08 -0.12 -0.04 3.06 2.92 1s4eA1 PHE 342 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.03 1s4eA1 PHE 342 HE2 -0.10 -0.00 -0.13 -0.04 7.38 7.11 1s4eA1 PHE 342 HZ -0.10 0.01 -0.09 -0.04 7.32 7.11 1s4eA1 VAL 343 H 0.11 0.18 0.11 -0.55 8.24 8.10 1s4eA1 VAL 343 HA 0.16 0.16 0.89 -0.75 4.13 4.59 1s4eA1 VAL 343 HB 0.11 0.00 0.14 -0.04 2.12 2.33 1s4eA1 VAL 343 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 1s4eA1 VAL 343 HG23 0.24 -0.02 -0.13 -0.04 0.95 0.99 1s4eA1 VAL 344 H 0.08 0.50 0.26 -0.55 8.24 8.52 1s4eA1 VAL 344 HA 0.01 0.10 0.63 -0.75 4.13 4.12 1s4eA1 VAL 344 HB 0.05 0.08 -0.04 -0.04 2.12 2.16 1s4eA1 VAL 344 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 1s4eA1 VAL 344 HG23 -0.06 -0.05 -0.20 -0.04 0.95 0.60 1s4eA1 LYS 345 H -0.03 0.07 0.20 -0.55 8.42 8.11 1s4eA1 LYS 345 HA -0.02 0.20 0.86 -0.75 4.32 4.60 1s4eA1 PRO 346 HA -0.07 0.24 0.69 -0.51 4.44 4.79 1s4eA1 PRO 346 HB2 0.01 0.18 0.20 -0.04 2.28 2.62 1s4eA1 PRO 346 HB3 -0.06 0.16 0.09 -0.04 2.02 2.17 1s4eA1 PRO 346 HG2 -0.06 0.01 0.00 -0.04 2.03 1.93 1s4eA1 PRO 346 HG3 -0.36 -0.07 -0.01 -0.04 2.03 1.55 1s4eA1 PRO 346 HD2 0.00 0.10 0.26 -0.04 3.68 4.00 1s4eA1 PRO 346 HD3 -0.09 0.06 0.25 -0.04 3.65 3.83 1s4eA1 SER 347 H -0.03 0.69 0.13 -0.55 8.46 8.70 1s4eA1 SER 347 HA 0.02 0.09 0.78 -0.75 4.49 4.63 1s4eA1 SER 347 HB2 0.02 -0.12 -0.27 -0.04 3.95 3.55 1s4eA1 SER 347 HB3 -0.07 -0.02 -0.52 -0.04 3.93 3.28 1s4eA1 ASP 348 H 0.05 0.02 0.00 -0.55 8.40 7.92 1s4eA1 ASP 348 HA 0.01 0.17 0.25 -0.75 4.63 4.31 1s4eA1 ASP 348 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1s4eA1 ASP 348 HB3 -0.01 0.18 -0.03 -0.04 2.70 2.81 1s4eA1 GLY 349 H -0.02 0.41 0.04 -0.55 8.43 8.31 1s4eA1 GLY 349 HA2 -0.01 0.09 0.48 -0.51 4.01 4.06 1s4eA1 GLY 349 HA3 -0.06 0.07 0.13 -0.51 4.01 3.63 1s4eA1 VAL 350 H -0.06 0.27 0.38 -0.55 8.24 8.28 1s4eA1 VAL 350 HA -0.00 0.16 0.45 -0.75 4.13 3.98 1s4eA1 VAL 350 HB -0.06 -0.05 -0.09 -0.04 2.12 1.88 1s4eA1 VAL 350 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 1s4eA1 VAL 350 HG23 -0.09 0.03 0.11 -0.04 0.95 0.95 1s4eA1 GLY 351 H -0.03 0.42 0.22 -0.55 8.43 8.50 1s4eA1 GLY 351 HA2 -0.05 0.19 0.64 -0.51 4.01 4.28 1s4eA1 GLY 351 HA3 -0.04 0.04 0.24 -0.51 4.01 3.73