============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 7 0.900 -16.592 -6.497 41.063 -99.200 -91.000 TYR 18 0.840 -18.415 0.293 23.509 -99.200 -91.000 PHE 24 1.000 0.582 4.997 12.808 -99.200 -91.000 HIS 26 0.900 4.882 2.921 21.852 -99.200 -91.000 HIS 33 0.900 -8.411 4.045 25.948 -99.200 -91.000 TYR 35 0.840 -13.163 7.781 28.247 -99.200 -91.000 TYR 37 0.840 -24.099 9.728 26.081 -99.200 -91.000 PHE 42 1.000 -10.629 3.888 30.934 -99.200 -91.000 PHE 50 1.000 -0.067 -3.984 13.355 -99.200 -91.000 HIS 53 0.900 -9.986 -1.745 11.672 -99.200 -91.000 TYR 64 0.840 -19.974 -9.074 17.085 -99.200 -91.000 TYR 69 0.840 -4.086 -11.738 19.157 -99.200 -91.000 HIS 70 0.900 2.414 -11.594 12.758 -99.200 -91.000 TRP 85 1.040 -13.003 -9.241 23.547 -99.200 -91.000 TRP6 85 1.020 -11.625 -8.938 25.430 -99.200 -91.000 PHE 92 1.000 -11.185 -14.779 23.809 -99.200 -91.000 TYR 108 0.840 -11.121 5.832 6.481 -99.200 -91.000 PHE 112 1.000 -14.867 -5.994 13.029 -99.200 -91.000 PHE 120 1.000 -24.540 -14.552 7.847 -99.200 -91.000 TYR 142 0.840 -13.371 -15.703 6.019 -99.200 -91.000 TRP 153 1.040 -11.106 0.486 1.179 -99.200 -91.000 TRP6 153 1.020 -9.705 -1.368 1.575 -99.200 -91.000 PHE 165 1.000 -21.904 -7.224 2.056 -99.200 -91.000 PHE 195 1.000 -16.941 7.658 -6.698 -99.200 -91.000 PHE 203 1.000 -13.523 13.265 2.040 -99.200 -91.000 HIS 214 0.900 -28.153 11.394 1.251 -99.200 -91.000 PHE 215 1.000 -21.584 6.852 -0.309 -99.200 -91.000 TYR 218 0.840 -10.338 13.205 -2.000 -99.200 -91.000 TYR 219 0.840 -11.973 18.192 -6.414 -99.200 -91.000 TYR 223 0.840 -21.046 12.562 -6.779 -99.200 -91.000 PHE 227 1.000 -29.577 1.448 0.985 -99.200 -91.000 TRP 238 1.040 -27.050 17.189 -3.165 -99.200 -91.000 TRP6 238 1.020 -26.801 18.396 -1.148 -99.200 -91.000 TRP 250 1.040 -15.450 27.686 3.778 -99.200 -91.000 TRP6 250 1.020 -15.137 26.941 5.985 -99.200 -91.000 TYR 255 0.840 -8.202 10.478 8.803 -99.200 -91.000 HIS 261 0.900 -31.790 13.559 13.762 -99.200 -91.000 TYR 268 0.840 -25.816 16.650 11.984 -99.200 -91.000 PHE 270 1.000 -16.073 16.202 11.708 -99.200 -91.000 HIS 272 0.900 -10.355 21.173 4.834 -99.200 -91.000 HIS 280 0.900 -7.167 13.729 0.586 -99.200 -91.000 PHE 282 1.000 -5.004 20.352 5.590 -99.200 -91.000 TRP 288 1.040 -19.927 24.192 6.777 -99.200 -91.000 TRP6 288 1.020 -19.790 24.739 4.499 -99.200 -91.000 TYR 329 0.840 -20.663 19.223 19.015 -99.200 -91.000 PHE 354 1.000 -23.561 8.072 20.837 -99.200 -91.000 HIS 355 0.900 -23.529 -1.212 24.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i0sB1 GLU 74 HA 0.01 -0.06 0.19 -0.75 4.29 3.67 2i0sB1 GLU 74 HB2 0.00 -0.03 -0.03 -0.04 2.09 2.00 2i0sB1 GLU 74 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 2i0sB1 GLU 74 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 2i0sB1 GLU 74 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2i0sB1 VAL 75 H 0.01 0.21 0.09 -0.55 8.24 8.00 2i0sB1 VAL 75 HA 0.01 0.13 0.74 -0.75 4.13 4.26 2i0sB1 VAL 75 HB 0.02 -0.04 0.02 -0.04 2.12 2.08 2i0sB1 VAL 75 HG13 0.02 0.03 -0.10 -0.04 0.97 0.87 2i0sB1 VAL 75 HG23 0.01 0.01 -0.21 -0.04 0.95 0.71 2i0sB1 LEU 76 H 0.02 0.14 0.09 -0.55 8.37 8.07 2i0sB1 LEU 76 HA 0.03 0.08 0.68 -0.75 4.35 4.39 2i0sB1 LEU 76 HB2 0.02 -0.00 0.09 -0.04 1.64 1.71 2i0sB1 LEU 76 HB3 0.03 -0.02 0.13 -0.04 1.64 1.74 2i0sB1 LEU 76 HG 0.05 0.03 -0.25 -0.04 1.64 1.43 2i0sB1 LEU 76 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 2i0sB1 LEU 76 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2i0sB1 THR 77 H 0.10 0.22 0.24 -0.55 8.28 8.29 2i0sB1 THR 77 HA 0.06 0.14 0.93 -0.75 4.39 4.76 2i0sB1 THR 77 HB 0.06 0.11 0.07 -0.04 4.32 4.52 2i0sB1 THR 77 HG23 0.06 0.02 -0.19 -0.04 1.22 1.06 2i0sB1 GLY 78 H 0.01 0.12 0.13 -0.55 8.43 8.14 2i0sB1 GLY 78 HA2 0.14 0.20 0.84 -0.51 4.01 4.68 2i0sB1 GLY 78 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 2i0sB1 GLY 79 H -0.01 0.18 0.16 -0.55 8.43 8.21 2i0sB1 GLY 79 HA2 -0.05 0.03 0.32 -0.51 4.01 3.80 2i0sB1 GLY 79 HA3 -0.15 0.10 0.54 -0.51 4.01 3.98 2i0sB1 HIS 80 H 0.00 0.00 -0.14 -0.55 8.41 7.74 2i0sB1 HIS 80 HA 0.01 0.08 0.45 -0.75 4.63 4.41 2i0sB1 HIS 80 HB2 0.02 -0.01 0.00 -0.04 3.26 3.23 2i0sB1 HIS 80 HB3 0.01 0.11 0.02 -0.04 3.20 3.30 2i0sB1 HIS 80 HD2 0.02 0.01 -0.10 -0.04 6.97 6.85 2i0sB1 HIS 80 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 2i0sB1 SER 81 H 0.11 0.07 0.13 -0.55 8.46 8.22 2i0sB1 SER 81 HA 0.06 0.25 0.78 -0.75 4.49 4.82 2i0sB1 SER 81 HB2 0.04 -0.02 0.00 -0.04 3.95 3.94 2i0sB1 SER 81 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 2i0sB1 VAL 82 H 0.03 0.60 0.29 -0.55 8.24 8.61 2i0sB1 VAL 82 HA -0.01 0.06 0.48 -0.75 4.13 3.91 2i0sB1 VAL 82 HB -0.01 -0.03 0.13 -0.04 2.12 2.18 2i0sB1 VAL 82 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 2i0sB1 VAL 82 HG23 0.01 0.07 -0.00 -0.04 0.95 0.98 2i0sB1 SER 83 H -0.04 0.11 0.19 -0.55 8.46 8.17 2i0sB1 SER 83 HA -0.02 0.11 0.21 -0.75 4.49 4.04 2i0sB1 SER 83 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 2i0sB1 SER 83 HB3 -0.03 0.05 0.11 -0.04 3.93 4.02 2i0sB1 ALA 84 H -0.05 0.04 -0.14 -0.55 8.40 7.70 2i0sB1 ALA 84 HA -0.04 0.17 0.77 -0.75 4.34 4.49 2i0sB1 ALA 84 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 2i0sB1 PRO 85 HA -0.04 0.17 0.40 -0.51 4.44 4.46 2i0sB1 PRO 85 HB2 -0.03 -0.08 0.03 -0.04 2.28 2.17 2i0sB1 PRO 85 HB3 -0.02 0.10 0.09 -0.04 2.02 2.14 2i0sB1 PRO 85 HG2 -0.03 -0.06 -0.01 -0.04 2.03 1.89 2i0sB1 PRO 85 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 2i0sB1 PRO 85 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 2i0sB1 PRO 85 HD3 -0.03 0.22 0.18 -0.04 3.65 3.97 2i0sB1 GLN 86 H -0.09 0.16 0.15 -0.55 8.47 8.15 2i0sB1 GLN 86 HA -0.28 0.11 0.23 -0.75 4.36 3.67 2i0sB1 GLN 86 HB2 -0.13 -0.06 0.12 -0.04 2.15 2.04 2i0sB1 GLN 86 HB3 -0.56 0.13 -0.03 -0.04 2.02 1.52 2i0sB1 GLN 86 HG2 -0.42 0.02 0.02 -0.04 2.40 1.98 2i0sB1 GLN 86 HG3 -0.14 -0.06 0.09 -0.04 2.39 2.24 2i0sB1 GLN 86 HE21 0.09 0.07 0.04 -0.04 6.97 7.12 2i0sB1 GLN 86 HE22 0.01 -0.12 0.01 -0.04 7.69 7.54 2i0sB1 GLU 87 H -0.02 0.04 -0.23 -0.55 8.60 7.84 2i0sB1 GLU 87 HA 0.12 0.18 0.32 -0.75 4.29 4.16 2i0sB1 GLU 87 HB2 0.08 0.02 0.07 -0.04 2.09 2.22 2i0sB1 GLU 87 HB3 0.05 -0.00 0.06 -0.04 1.99 2.05 2i0sB1 GLU 87 HG2 0.01 0.03 -0.24 -0.04 2.34 2.11 2i0sB1 GLU 87 HG3 0.03 0.02 -0.08 -0.04 2.34 2.27 2i0sB1 ASN 88 H 0.00 0.51 -0.54 -0.55 8.53 7.96 2i0sB1 ASN 88 HA -0.09 0.12 0.78 -0.75 4.76 4.82 2i0sB1 ASN 88 HB2 -0.06 0.24 -0.04 -0.04 2.88 2.98 2i0sB1 ASN 88 HB3 -0.14 -0.22 0.09 -0.04 2.79 2.47 2i0sB1 ASN 88 HD21 -0.09 0.03 -0.02 -0.04 7.03 6.91 2i0sB1 ASN 88 HD22 -0.10 -0.04 -0.01 -0.04 7.74 7.55 2i0sB1 ARG 89 H 0.10 0.56 -0.12 -0.55 8.46 8.45 2i0sB1 ARG 89 HA -0.02 0.25 0.63 -0.75 4.34 4.44 2i0sB1 ARG 89 HB2 0.04 0.06 0.10 -0.04 1.90 2.06 2i0sB1 ARG 89 HB3 -0.23 0.00 -0.03 -0.04 1.80 1.50 2i0sB1 ARG 89 HG2 -0.09 -0.06 -0.22 -0.04 1.67 1.25 2i0sB1 ARG 89 HG3 -0.07 0.08 -0.13 -0.04 1.67 1.51 2i0sB1 ARG 89 HD2 -0.08 -0.01 -0.07 -0.04 3.22 3.01 2i0sB1 ARG 89 HD3 -0.05 -0.02 -0.13 -0.04 3.22 2.98 2i0sB1 ILE 90 H -0.14 0.64 0.44 -0.55 8.25 8.64 2i0sB1 ILE 90 HA -0.09 0.18 0.87 -0.75 4.18 4.38 2i0sB1 ILE 90 HB -0.22 -0.01 -0.06 -0.04 1.89 1.55 2i0sB1 ILE 90 HG12 0.04 0.05 -0.15 -0.04 1.49 1.38 2i0sB1 ILE 90 HG13 -0.01 -0.04 -0.30 -0.04 1.21 0.82 2i0sB1 ILE 90 HG23 -0.26 -0.01 -0.27 -0.04 0.93 0.35 2i0sB1 ILE 90 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.53 2i0sB1 TYR 91 H 0.03 0.62 0.26 -0.55 8.29 8.66 2i0sB1 TYR 91 HA 0.04 0.26 0.86 -0.75 4.56 4.97 2i0sB1 TYR 91 HB2 -0.00 -0.00 0.05 -0.04 3.06 3.07 2i0sB1 TYR 91 HB3 -0.01 -0.00 -0.15 -0.04 2.98 2.78 2i0sB1 TYR 91 HD2 0.01 0.06 -0.31 -0.04 7.15 6.86 2i0sB1 TYR 91 HE2 0.10 0.01 -0.19 -0.04 6.85 6.73 2i0sB1 VAL 92 H 0.13 0.81 0.31 -0.55 8.24 8.95 2i0sB1 VAL 92 HA 0.03 0.16 0.91 -0.75 4.13 4.48 2i0sB1 VAL 92 HB 0.22 0.07 0.16 -0.04 2.12 2.53 2i0sB1 VAL 92 HG13 0.02 -0.03 -0.32 -0.04 0.97 0.60 2i0sB1 VAL 92 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 2i0sB1 MET 93 H -0.01 0.66 0.25 -0.55 8.47 8.81 2i0sB1 MET 93 HA -0.06 0.09 0.57 -0.75 4.52 4.37 2i0sB1 MET 93 HB2 -0.03 0.03 0.00 -0.04 2.15 2.11 2i0sB1 MET 93 HB3 -0.08 -0.07 0.26 -0.04 2.03 2.10 2i0sB1 MET 93 HG2 -0.15 0.01 -0.03 -0.04 2.63 2.41 2i0sB1 MET 93 HG3 -0.14 -0.06 -0.22 -0.04 2.56 2.10 2i0sB1 MET 93 HE3 -0.12 -0.00 -0.40 -0.04 2.10 1.54 2i0sB1 ASP 94 H -0.18 0.77 0.47 -0.55 8.40 8.91 2i0sB1 ASP 94 HA -0.10 -0.01 0.58 -0.75 4.63 4.35 2i0sB1 ASP 94 HB2 -0.33 0.12 0.12 -0.04 2.71 2.58 2i0sB1 ASP 94 HB3 -0.30 0.10 0.26 -0.04 2.70 2.72 2i0sB1 SER 95 H -0.09 0.48 0.38 -0.55 8.46 8.68 2i0sB1 SER 95 HA -0.10 0.14 0.50 -0.75 4.49 4.27 2i0sB1 SER 95 HB2 -0.03 0.02 0.10 -0.04 3.95 4.00 2i0sB1 SER 95 HB3 -0.10 -0.00 0.21 -0.04 3.93 4.00 2i0sB1 VAL 96 H -0.03 -0.02 -0.21 -0.55 8.24 7.43 2i0sB1 VAL 96 HA 0.03 -0.07 0.23 -0.75 4.13 3.55 2i0sB1 VAL 96 HB 0.01 0.21 -0.19 -0.04 2.12 2.12 2i0sB1 VAL 96 HG13 0.09 -0.06 -0.03 -0.04 0.97 0.93 2i0sB1 VAL 96 HG23 -0.01 0.06 -0.14 -0.04 0.95 0.82 2i0sB1 PHE 97 H 0.13 0.09 -0.15 -0.55 8.34 7.86 2i0sB1 PHE 97 HA -0.09 0.12 0.20 -0.75 4.62 4.10 2i0sB1 PHE 97 HB2 -0.09 -0.00 0.05 -0.04 3.15 3.07 2i0sB1 PHE 97 HB3 -0.08 -0.01 0.00 -0.04 3.06 2.94 2i0sB1 PHE 97 HD2 -0.07 0.00 -0.09 -0.04 7.28 7.08 2i0sB1 PHE 97 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.30 2i0sB1 PHE 97 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 2i0sB1 MET 98 H 0.03 0.02 -0.32 -0.55 8.47 7.65 2i0sB1 MET 98 HA -0.20 0.09 0.52 -0.75 4.52 4.19 2i0sB1 MET 98 HB2 -0.10 -0.03 -0.06 -0.04 2.15 1.92 2i0sB1 MET 98 HB3 -0.36 0.03 -0.01 -0.04 2.03 1.65 2i0sB1 MET 98 HG2 0.02 -0.07 -0.01 -0.04 2.63 2.53 2i0sB1 MET 98 HG3 -0.02 0.02 -0.01 -0.04 2.56 2.51 2i0sB1 MET 98 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 2i0sB1 HIS 99 H -0.07 0.47 -0.45 -0.55 8.41 7.81 2i0sB1 HIS 99 HA -0.03 0.08 0.56 -0.75 4.63 4.49 2i0sB1 HIS 99 HB2 -0.01 0.00 0.10 -0.04 3.26 3.32 2i0sB1 HIS 99 HB3 -0.00 -0.04 0.14 -0.04 3.20 3.25 2i0sB1 HIS 99 HD2 0.00 -0.05 -0.16 -0.04 6.97 6.72 2i0sB1 HIS 99 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2i0sB1 LEU 100 H -0.11 0.23 -0.06 -0.55 8.37 7.89 2i0sB1 LEU 100 HA -0.09 0.34 0.15 -0.75 4.35 4.00 2i0sB1 LEU 100 HB2 -0.33 0.12 0.15 -0.04 1.64 1.53 2i0sB1 LEU 100 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.56 2i0sB1 LEU 100 HG -0.84 -0.08 0.07 -0.04 1.64 0.74 2i0sB1 LEU 100 HD13 -0.17 0.01 0.10 -0.04 0.93 0.83 2i0sB1 LEU 100 HD23 -0.32 0.00 -0.00 -0.04 0.89 0.53 2i0sB1 THR 101 H 0.11 0.04 -0.39 -0.55 8.28 7.49 2i0sB1 THR 101 HA 0.25 0.09 0.63 -0.75 4.39 4.60 2i0sB1 THR 101 HB 0.11 -0.01 0.09 -0.04 4.32 4.47 2i0sB1 THR 101 HG23 0.14 -0.01 -0.02 -0.04 1.22 1.29 2i0sB1 GLU 102 H 0.05 0.62 -0.14 -0.55 8.60 8.59 2i0sB1 GLU 102 HA 0.03 0.12 0.85 -0.75 4.29 4.54 2i0sB1 GLU 102 HB2 0.04 -0.09 -0.05 -0.04 2.09 1.95 2i0sB1 GLU 102 HB3 0.04 0.00 0.15 -0.04 1.99 2.15 2i0sB1 GLU 102 HG2 0.03 0.02 0.09 -0.04 2.34 2.44 2i0sB1 GLU 102 HG3 0.04 -0.00 0.06 -0.04 2.34 2.40 2i0sB1 SER 103 H -0.03 0.46 -0.17 -0.55 8.46 8.17 2i0sB1 SER 103 HA -0.06 0.04 0.38 -0.75 4.49 4.10 2i0sB1 SER 103 HB2 -0.10 0.04 0.14 -0.04 3.95 3.99 2i0sB1 SER 103 HB3 -0.11 0.11 0.24 -0.04 3.93 4.13 2i0sB1 ARG 104 H -0.12 0.60 0.32 -0.55 8.46 8.71 2i0sB1 ARG 104 HA -0.10 0.07 0.63 -0.75 4.34 4.19 2i0sB1 ARG 104 HB2 -0.03 0.04 -0.08 -0.04 1.90 1.79 2i0sB1 ARG 104 HB3 -0.02 0.11 -0.29 -0.04 1.80 1.55 2i0sB1 ARG 104 HG2 -0.42 -0.08 -0.38 -0.04 1.67 0.75 2i0sB1 ARG 104 HG3 0.12 -0.01 -0.20 -0.04 1.67 1.54 2i0sB1 ARG 104 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.06 2i0sB1 ARG 104 HD3 -0.07 -0.11 -0.05 -0.04 3.22 2.95 2i0sB1 VAL 105 H -0.11 0.68 0.27 -0.55 8.24 8.53 2i0sB1 VAL 105 HA -0.07 0.16 0.93 -0.75 4.13 4.39 2i0sB1 VAL 105 HB -0.06 -0.10 0.08 -0.04 2.12 2.00 2i0sB1 VAL 105 HG13 0.12 0.01 -0.29 -0.04 0.97 0.77 2i0sB1 VAL 105 HG23 -0.11 0.03 -0.17 -0.04 0.95 0.66 2i0sB1 HIS 106 H 0.05 0.71 0.37 -0.55 8.41 9.00 2i0sB1 HIS 106 HA 0.04 0.19 1.07 -0.75 4.63 5.17 2i0sB1 HIS 106 HB2 0.26 -0.01 0.25 -0.04 3.26 3.72 2i0sB1 HIS 106 HB3 0.34 0.01 0.06 -0.04 3.20 3.57 2i0sB1 HIS 106 HD2 0.21 0.05 -0.14 -0.04 6.97 7.05 2i0sB1 HIS 106 HE1 0.06 -0.12 -0.03 -0.04 7.75 7.61 2i0sB1 VAL 107 H -0.32 0.81 0.37 -0.55 8.24 8.55 2i0sB1 VAL 107 HA -0.23 0.30 1.00 -0.75 4.13 4.45 2i0sB1 VAL 107 HB -0.32 -0.12 -0.01 -0.04 2.12 1.62 2i0sB1 VAL 107 HG13 -0.33 0.02 -0.13 -0.04 0.97 0.48 2i0sB1 VAL 107 HG23 0.04 0.02 -0.29 -0.04 0.95 0.68 2i0sB1 TYR 108 H -0.09 0.61 0.33 -0.55 8.29 8.59 2i0sB1 TYR 108 HA -0.12 0.23 0.98 -0.75 4.56 4.90 2i0sB1 TYR 108 HB2 -0.05 -0.04 -0.12 -0.04 3.06 2.81 2i0sB1 TYR 108 HB3 -0.02 0.00 -0.30 -0.04 2.98 2.62 2i0sB1 TYR 108 HD2 0.05 0.01 -0.45 -0.04 7.15 6.72 2i0sB1 TYR 108 HE2 0.15 0.15 -0.03 -0.04 6.85 7.08 2i0sB1 ASP 109 H 0.06 0.69 0.18 -0.55 8.40 8.78 2i0sB1 ASP 109 HA -0.03 0.39 0.78 -0.75 4.63 5.02 2i0sB1 ASP 109 HB2 -0.05 0.08 0.03 -0.04 2.71 2.72 2i0sB1 ASP 109 HB3 -0.01 -0.18 0.20 -0.04 2.70 2.66 2i0sB1 TYR 110 H 0.07 0.72 0.20 -0.55 8.29 8.73 2i0sB1 TYR 110 HA -0.01 0.06 0.33 -0.75 4.56 4.18 2i0sB1 TYR 110 HB2 -0.01 -0.03 -0.02 -0.04 3.06 2.97 2i0sB1 TYR 110 HB3 -0.04 0.02 -0.07 -0.04 2.98 2.85 2i0sB1 TYR 110 HD2 0.10 0.04 -0.31 -0.04 7.15 6.93 2i0sB1 TYR 110 HE2 0.14 0.16 -0.05 -0.04 6.85 7.06 2i0sB1 THR 111 H -0.42 0.09 -0.26 -0.55 8.28 7.14 2i0sB1 THR 111 HA -0.17 0.15 0.42 -0.75 4.39 4.03 2i0sB1 THR 111 HB -0.16 0.04 0.06 -0.04 4.32 4.21 2i0sB1 THR 111 HG23 -0.61 0.01 0.01 -0.04 1.22 0.58 2i0sB1 ASN 112 H -0.06 0.03 -0.27 -0.55 8.53 7.69 2i0sB1 ASN 112 HA -0.02 0.23 0.69 -0.75 4.76 4.91 2i0sB1 ASN 112 HB2 -0.01 0.03 0.11 -0.04 2.88 2.96 2i0sB1 ASN 112 HB3 -0.04 0.07 -0.21 -0.04 2.79 2.58 2i0sB1 ASN 112 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.91 2i0sB1 ASN 112 HD22 -0.03 0.05 -0.06 -0.04 7.74 7.66 2i0sB1 GLY 113 H 0.03 0.33 0.06 -0.55 8.43 8.30 2i0sB1 GLY 113 HA2 0.06 0.01 0.27 -0.51 4.01 3.84 2i0sB1 GLY 113 HA3 0.04 0.10 0.40 -0.51 4.01 4.04 2i0sB1 LYS 114 H 0.06 -0.03 -0.21 -0.55 8.42 7.70 2i0sB1 LYS 114 HA 0.10 0.12 0.41 -0.75 4.32 4.19 2i0sB1 LYS 114 HB2 0.02 0.04 -0.01 -0.04 1.87 1.87 2i0sB1 LYS 114 HB3 -0.00 -0.12 0.03 -0.04 1.79 1.66 2i0sB1 LYS 114 HG2 -0.02 0.15 -0.37 -0.04 1.46 1.18 2i0sB1 LYS 114 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 2i0sB1 LYS 114 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2i0sB1 LYS 114 HD3 -0.03 -0.07 -0.09 -0.04 1.68 1.45 2i0sB1 LYS 114 HE2 -0.02 0.09 -0.02 -0.04 2.99 3.00 2i0sB1 LYS 114 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2i0sB1 PHE 115 H 0.12 0.15 0.22 -0.55 8.34 8.27 2i0sB1 PHE 115 HA -0.87 0.12 0.74 -0.75 4.62 3.85 2i0sB1 PHE 115 HB2 -0.34 0.05 0.14 -0.04 3.15 2.96 2i0sB1 PHE 115 HB3 -0.20 -0.03 0.18 -0.04 3.06 2.97 2i0sB1 PHE 115 HD2 -0.64 0.00 -0.07 -0.04 7.28 6.53 2i0sB1 PHE 115 HE2 -0.38 -0.02 -0.03 -0.04 7.38 6.91 2i0sB1 PHE 115 HZ -0.16 -0.02 -0.13 -0.04 7.32 6.97 2i0sB1 LEU 116 H -0.83 0.81 0.45 -0.55 8.37 8.25 2i0sB1 LEU 116 HA -0.21 0.14 0.75 -0.75 4.35 4.28 2i0sB1 LEU 116 HB2 -0.31 0.06 -0.17 -0.04 1.64 1.18 2i0sB1 LEU 116 HB3 -0.17 -0.08 -0.01 -0.04 1.64 1.33 2i0sB1 LEU 116 HG -0.18 0.08 -0.23 -0.04 1.64 1.27 2i0sB1 LEU 116 HD13 -0.12 -0.00 -0.33 -0.04 0.93 0.44 2i0sB1 LEU 116 HD23 -0.09 -0.03 -0.17 -0.04 0.89 0.56 2i0sB1 GLY 117 H -1.30 0.27 0.30 -0.55 8.43 7.15 2i0sB1 GLY 117 HA2 -0.24 0.04 0.34 -0.51 4.01 3.64 2i0sB1 GLY 117 HA3 -0.20 0.17 0.60 -0.51 4.01 4.08 2i0sB1 MET 118 H -0.03 0.34 0.24 -0.55 8.47 8.48 2i0sB1 MET 118 HA -0.01 0.19 0.83 -0.75 4.52 4.78 2i0sB1 MET 118 HB2 0.20 0.05 0.03 -0.04 2.15 2.40 2i0sB1 MET 118 HB3 0.33 0.01 -0.11 -0.04 2.03 2.22 2i0sB1 MET 118 HG2 0.20 -0.09 -0.12 -0.04 2.63 2.58 2i0sB1 MET 118 HG3 0.11 0.03 -0.14 -0.04 2.56 2.52 2i0sB1 MET 118 HE3 0.11 0.00 -0.15 -0.04 2.10 2.02 2i0sB1 VAL 119 H -0.07 0.50 0.28 -0.55 8.24 8.39 2i0sB1 VAL 119 HA -0.37 0.27 0.91 -0.75 4.13 4.19 2i0sB1 VAL 119 HB -0.37 -0.10 0.04 -0.04 2.12 1.64 2i0sB1 VAL 119 HG13 -1.73 0.03 -0.22 -0.04 0.97 -0.99 2i0sB1 VAL 119 HG23 -0.27 0.00 -0.25 -0.04 0.95 0.39 2i0sB1 PRO 120 HA -0.03 0.12 0.63 -0.51 4.44 4.65 2i0sB1 PRO 120 HB2 0.10 -0.01 -0.04 -0.04 2.28 2.29 2i0sB1 PRO 120 HB3 0.07 0.04 0.08 -0.04 2.02 2.16 2i0sB1 PRO 120 HG2 0.27 0.01 0.08 -0.04 2.03 2.34 2i0sB1 PRO 120 HG3 0.21 0.04 0.06 -0.04 2.03 2.30 2i0sB1 PRO 120 HD2 -0.32 0.10 0.21 -0.04 3.68 3.63 2i0sB1 PRO 120 HD3 0.03 0.17 0.08 -0.04 3.65 3.89 2i0sB1 THR 121 H -0.04 0.64 0.21 -0.55 8.28 8.54 2i0sB1 THR 121 HA -0.01 0.16 0.79 -0.75 4.39 4.57 2i0sB1 THR 121 HB -0.07 -0.01 0.02 -0.04 4.32 4.22 2i0sB1 THR 121 HG23 -0.15 0.03 -0.39 -0.04 1.22 0.67 2i0sB1 ALA 122 H 0.00 0.04 0.01 -0.55 8.40 7.90 2i0sB1 ALA 122 HA 0.01 0.21 0.38 -0.75 4.34 4.19 2i0sB1 ALA 122 HB3 -0.26 0.01 -0.09 -0.04 1.41 1.03 2i0sB1 PHE 123 H 0.01 0.24 0.27 -0.55 8.34 8.31 2i0sB1 PHE 123 HA -0.04 0.24 0.81 -0.75 4.62 4.88 2i0sB1 PHE 123 HB2 -0.02 -0.07 0.17 -0.04 3.15 3.19 2i0sB1 PHE 123 HB3 -0.05 0.06 0.28 -0.04 3.06 3.31 2i0sB1 PHE 123 HD2 -0.01 -0.05 -0.16 -0.04 7.28 7.02 2i0sB1 PHE 123 HE2 -0.02 -0.04 -0.08 -0.04 7.38 7.21 2i0sB1 PHE 123 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 2i0sB1 ASN 124 H -0.37 0.51 0.40 -0.55 8.53 8.52 2i0sB1 ASN 124 HA -0.27 -0.03 0.41 -0.75 4.76 4.12 2i0sB1 ASN 124 HB2 -0.94 -0.08 -0.01 -0.04 2.88 1.81 2i0sB1 ASN 124 HB3 -0.51 0.08 -0.15 -0.04 2.79 2.17 2i0sB1 ASN 124 HD21 0.03 0.37 0.00 -0.04 7.03 7.39 2i0sB1 ASN 124 HD22 -0.13 -0.04 0.01 -0.04 7.74 7.53 2i0sB1 GLY 125 H -0.12 0.02 -0.15 -0.55 8.43 7.63 2i0sB1 GLY 125 HA2 -0.04 0.28 0.55 -0.51 4.01 4.29 2i0sB1 GLY 125 HA3 -0.08 -0.09 0.22 -0.51 4.01 3.55 2i0sB1 HIS 126 H -0.02 0.57 0.43 -0.55 8.41 8.85 2i0sB1 HIS 126 HA -0.05 0.09 0.62 -0.75 4.63 4.53 2i0sB1 HIS 126 HB2 -0.46 -0.03 0.08 -0.04 3.26 2.81 2i0sB1 HIS 126 HB3 -0.05 -0.01 0.03 -0.04 3.20 3.13 2i0sB1 HIS 126 HD2 -0.11 0.25 -0.35 -0.04 6.97 6.71 2i0sB1 HIS 126 HE1 0.09 0.00 -0.16 -0.04 7.75 7.63 2i0sB1 VAL 127 H 0.16 0.28 0.14 -0.55 8.24 8.27 2i0sB1 VAL 127 HA 0.27 0.33 1.01 -0.75 4.13 4.99 2i0sB1 VAL 127 HB -0.01 -0.02 -0.35 -0.04 2.12 1.70 2i0sB1 VAL 127 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 2i0sB1 VAL 127 HG23 -0.06 0.00 -0.15 -0.04 0.95 0.70 2i0sB1 GLN 128 H 0.21 0.73 0.35 -0.55 8.47 9.21 2i0sB1 GLN 128 HA -0.03 0.08 0.33 -0.75 4.36 3.99 2i0sB1 GLN 128 HB2 -0.08 0.01 0.12 -0.04 2.15 2.16 2i0sB1 GLN 128 HB3 -0.04 0.23 0.09 -0.04 2.02 2.26 2i0sB1 GLN 128 HG2 -0.21 -0.03 -0.17 -0.04 2.40 1.96 2i0sB1 GLN 128 HG3 -0.00 -0.09 -0.37 -0.04 2.39 1.89 2i0sB1 GLN 128 HE21 -0.79 0.31 -0.27 -0.04 6.97 6.18 2i0sB1 GLN 128 HE22 -2.02 -0.07 -0.28 -0.04 7.69 5.27 2i0sB1 VAL 129 H -0.16 0.23 0.15 -0.55 8.24 7.90 2i0sB1 VAL 129 HA -0.39 0.11 1.05 -0.75 4.13 4.15 2i0sB1 VAL 129 HB -0.27 0.06 0.10 -0.04 2.12 1.97 2i0sB1 VAL 129 HG13 -0.55 0.02 0.01 -0.04 0.97 0.41 2i0sB1 VAL 129 HG23 -0.53 -0.01 -0.13 -0.04 0.95 0.23 2i0sB1 SER 130 H -0.55 0.63 0.26 -0.55 8.46 8.26 2i0sB1 SER 130 HA -0.26 0.10 0.43 -0.75 4.49 4.00 2i0sB1 SER 130 HB2 -0.12 0.02 0.09 -0.04 3.95 3.90 2i0sB1 SER 130 HB3 -0.76 0.07 0.08 -0.04 3.93 3.28 2i0sB1 ASN 131 H -0.02 0.15 0.19 -0.55 8.53 8.30 2i0sB1 ASN 131 HA -0.04 0.15 0.29 -0.75 4.76 4.40 2i0sB1 ASN 131 HB2 -0.00 -0.08 0.10 -0.04 2.88 2.86 2i0sB1 ASN 131 HB3 -0.00 0.12 0.04 -0.04 2.79 2.90 2i0sB1 ASN 131 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2i0sB1 ASN 131 HD22 0.01 0.17 0.03 -0.04 7.74 7.92 2i0sB1 ASP 132 H -0.03 -0.04 -0.27 -0.55 8.40 7.51 2i0sB1 ASP 132 HA 0.00 0.25 0.58 -0.75 4.63 4.71 2i0sB1 ASP 132 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 2i0sB1 ASP 132 HB3 -0.00 0.06 0.04 -0.04 2.70 2.76 2i0sB1 GLY 133 H -0.08 0.53 -0.50 -0.55 8.43 7.84 2i0sB1 GLY 133 HA2 -0.13 0.10 0.26 -0.51 4.01 3.73 2i0sB1 GLY 133 HA3 0.13 0.15 0.30 -0.51 4.01 4.08 2i0sB1 LYS 134 H -0.02 -0.01 -0.35 -0.55 8.42 7.48 2i0sB1 LYS 134 HA 0.07 0.17 0.60 -0.75 4.32 4.40 2i0sB1 LYS 134 HB2 -0.00 -0.04 -0.00 -0.04 1.87 1.79 2i0sB1 LYS 134 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 2i0sB1 LYS 134 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 2i0sB1 LYS 134 HG3 0.02 0.16 -0.11 -0.04 1.46 1.49 2i0sB1 LYS 134 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2i0sB1 LYS 134 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2i0sB1 LYS 134 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2i0sB1 LYS 134 HE3 0.02 0.08 -0.00 -0.04 2.99 3.04 2i0sB1 LYS 135 H -0.13 0.06 0.04 -0.55 8.42 7.84 2i0sB1 LYS 135 HA 0.00 0.17 1.08 -0.75 4.32 4.82 2i0sB1 LYS 135 HB2 -0.23 -0.08 -0.02 -0.04 1.87 1.49 2i0sB1 LYS 135 HB3 0.01 0.13 0.02 -0.04 1.79 1.91 2i0sB1 LYS 135 HG2 -0.00 -0.15 -0.28 -0.04 1.46 0.99 2i0sB1 LYS 135 HG3 0.07 0.04 -0.12 -0.04 1.46 1.41 2i0sB1 LYS 135 HD2 0.04 0.02 -0.22 -0.04 1.69 1.48 2i0sB1 LYS 135 HD3 0.03 0.07 -0.03 -0.04 1.68 1.71 2i0sB1 LYS 135 HE2 0.02 -0.03 -0.12 -0.04 2.99 2.81 2i0sB1 LYS 135 HE3 0.01 0.03 -0.10 -0.04 2.99 2.89 2i0sB1 ILE 136 H 0.05 0.63 0.23 -0.55 8.25 8.61 2i0sB1 ILE 136 HA -0.27 0.16 0.97 -0.75 4.18 4.28 2i0sB1 ILE 136 HB 0.07 -0.05 -0.04 -0.04 1.89 1.83 2i0sB1 ILE 136 HG12 -0.43 0.04 -0.13 -0.04 1.49 0.93 2i0sB1 ILE 136 HG13 -0.07 -0.12 -0.33 -0.04 1.21 0.65 2i0sB1 ILE 136 HG23 -0.16 0.01 -0.27 -0.04 0.93 0.48 2i0sB1 ILE 136 HD13 0.09 0.02 -0.17 -0.04 0.88 0.77 2i0sB1 TYR 137 H -0.11 0.73 0.30 -0.55 8.29 8.67 2i0sB1 TYR 137 HA 0.20 0.30 1.06 -0.75 4.56 5.36 2i0sB1 TYR 137 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 2i0sB1 TYR 137 HB3 0.24 0.06 -0.05 -0.04 2.98 3.18 2i0sB1 TYR 137 HD2 -0.04 0.08 -0.19 -0.04 7.15 6.96 2i0sB1 TYR 137 HE2 -0.04 -0.00 -0.11 -0.04 6.85 6.65 2i0sB1 THR 138 H 0.39 0.54 0.32 -0.55 8.28 8.98 2i0sB1 THR 138 HA 0.18 0.35 1.05 -0.75 4.39 5.22 2i0sB1 THR 138 HB 0.00 0.09 0.08 -0.04 4.32 4.45 2i0sB1 THR 138 HG23 -0.16 -0.00 -0.25 -0.04 1.22 0.77 2i0sB1 MET 139 H -0.20 0.60 0.31 -0.55 8.47 8.64 2i0sB1 MET 139 HA -0.11 0.30 0.92 -0.75 4.52 4.87 2i0sB1 MET 139 HB2 -1.16 -0.04 -0.05 -0.04 2.15 0.86 2i0sB1 MET 139 HB3 -0.89 -0.05 0.10 -0.04 2.03 1.14 2i0sB1 MET 139 HG2 -0.27 0.07 -0.20 -0.04 2.63 2.18 2i0sB1 MET 139 HG3 -0.18 0.10 0.05 -0.04 2.56 2.49 2i0sB1 MET 139 HE3 -0.55 0.03 -0.02 -0.04 2.10 1.52 2i0sB1 THR 140 H -0.04 0.51 0.31 -0.55 8.28 8.51 2i0sB1 THR 140 HA -0.07 0.30 0.61 -0.75 4.39 4.48 2i0sB1 THR 140 HB -0.08 0.03 -0.34 -0.04 4.32 3.88 2i0sB1 THR 140 HG23 -0.18 -0.05 -0.32 -0.04 1.22 0.63 2i0sB1 THR 141 H -0.07 0.40 0.20 -0.55 8.28 8.26 2i0sB1 THR 141 HA -0.05 0.19 0.94 -0.75 4.39 4.72 2i0sB1 THR 141 HB 0.18 0.02 0.12 -0.04 4.32 4.61 2i0sB1 THR 141 HG23 -0.11 -0.03 -0.21 -0.04 1.22 0.83 2i0sB1 TYR 142 H 0.05 0.71 0.30 -0.55 8.29 8.80 2i0sB1 TYR 142 HA 0.03 0.14 0.92 -0.75 4.56 4.90 2i0sB1 TYR 142 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 2i0sB1 TYR 142 HB3 -0.01 0.03 0.02 -0.04 2.98 2.98 2i0sB1 TYR 142 HD2 0.01 0.07 -0.05 -0.04 7.15 7.13 2i0sB1 TYR 142 HE2 0.05 -0.01 -0.15 -0.04 6.85 6.70 2i0sB1 HIS 143 H 0.21 0.21 0.21 -0.55 8.41 8.50 2i0sB1 HIS 143 HA 0.04 0.41 0.55 -0.75 4.63 4.88 2i0sB1 HIS 143 HB2 -0.01 -0.09 -0.09 -0.04 3.26 3.04 2i0sB1 HIS 143 HB3 -0.01 0.05 -0.37 -0.04 3.20 2.83 2i0sB1 HIS 143 HD2 -0.11 -0.03 -0.26 -0.04 6.97 6.53 2i0sB1 HIS 143 HE1 -0.05 -0.04 -0.06 -0.04 7.75 7.56 2i0sB1 GLU 144 H 0.10 0.32 0.00 -0.55 8.60 8.47 2i0sB1 GLU 144 HA 0.03 0.07 0.23 -0.75 4.29 3.87 2i0sB1 GLU 144 HB2 0.04 -0.10 0.13 -0.04 2.09 2.12 2i0sB1 GLU 144 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 2i0sB1 GLU 144 HG2 0.01 0.07 0.06 -0.04 2.34 2.43 2i0sB1 GLU 144 HG3 0.03 0.16 0.18 -0.04 2.34 2.67 2i0sB1 ARG 145 H 0.06 0.46 -0.19 -0.55 8.46 8.24 2i0sB1 ARG 145 HA 0.03 0.23 0.81 -0.75 4.34 4.66 2i0sB1 ARG 145 HB2 0.00 -0.03 -0.11 -0.04 1.90 1.73 2i0sB1 ARG 145 HB3 0.00 -0.02 0.16 -0.04 1.80 1.90 2i0sB1 ARG 145 HG2 0.01 -0.07 -0.49 -0.04 1.67 1.08 2i0sB1 ARG 145 HG3 0.00 -0.04 -0.11 -0.04 1.67 1.48 2i0sB1 ARG 145 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 2i0sB1 ARG 145 HD3 0.01 0.17 0.11 -0.04 3.22 3.47 2i0sB1 ILE 146 H 0.10 0.42 -0.31 -0.55 8.25 7.91 2i0sB1 ILE 146 HA 0.09 0.00 0.39 -0.75 4.18 3.90 2i0sB1 ILE 146 HB 0.01 0.06 0.10 -0.04 1.89 2.02 2i0sB1 ILE 146 HG12 0.08 0.03 0.00 -0.04 1.49 1.56 2i0sB1 ILE 146 HG13 0.05 -0.04 -0.30 -0.04 1.21 0.88 2i0sB1 ILE 146 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 2i0sB1 ILE 146 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 2i0sB1 THR 147 H -0.05 0.53 0.35 -0.55 8.28 8.57 2i0sB1 THR 147 HA -0.21 0.17 0.67 -0.75 4.39 4.27 2i0sB1 THR 147 HB -0.09 -0.01 0.14 -0.04 4.32 4.32 2i0sB1 THR 147 HG23 -0.07 -0.01 -0.02 -0.04 1.22 1.07 2i0sB1 ARG 148 H -0.07 0.18 -0.45 -0.55 8.46 7.57 2i0sB1 ARG 148 HA -0.10 0.17 0.37 -0.75 4.34 4.03 2i0sB1 ARG 148 HB2 -0.03 -0.08 0.10 -0.04 1.90 1.86 2i0sB1 ARG 148 HB3 -0.05 0.13 -0.07 -0.04 1.80 1.78 2i0sB1 ARG 148 HG2 -0.03 0.02 -0.11 -0.04 1.67 1.52 2i0sB1 ARG 148 HG3 -0.01 -0.05 -0.25 -0.04 1.67 1.32 2i0sB1 ARG 148 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2i0sB1 ARG 148 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 2i0sB1 GLY 149 H -0.00 0.15 0.07 -0.55 8.43 8.09 2i0sB1 GLY 149 HA2 0.03 0.06 0.33 -0.51 4.01 3.91 2i0sB1 GLY 149 HA3 0.04 0.03 0.59 -0.51 4.01 4.16 2i0sB1 LYS 150 H 0.04 0.10 0.18 -0.55 8.42 8.19 2i0sB1 LYS 150 HA 0.06 0.06 0.27 -0.75 4.32 3.96 2i0sB1 LYS 150 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 2i0sB1 LYS 150 HB3 0.01 -0.03 0.09 -0.04 1.79 1.83 2i0sB1 ARG 151 H 0.02 0.09 0.22 -0.55 8.46 8.25 2i0sB1 ARG 151 HA -0.54 0.28 0.77 -0.75 4.34 4.10 2i0sB1 ARG 151 HB2 -0.04 0.02 0.12 -0.04 1.90 1.95 2i0sB1 ARG 151 HB3 -0.06 -0.06 0.17 -0.04 1.80 1.82 2i0sB1 ARG 151 HG2 -0.14 -0.12 -0.23 -0.04 1.67 1.15 2i0sB1 ARG 151 HG3 -0.46 0.10 -0.03 -0.04 1.67 1.24 2i0sB1 ARG 151 HD2 0.04 0.01 -0.04 -0.04 3.22 3.20 2i0sB1 ARG 151 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2i0sB1 SER 152 H -0.16 0.75 0.28 -0.55 8.46 8.78 2i0sB1 SER 152 HA -0.03 0.16 0.76 -0.75 4.49 4.63 2i0sB1 SER 152 HB2 0.08 -0.08 0.08 -0.04 3.95 3.99 2i0sB1 SER 152 HB3 0.04 0.04 -0.07 -0.04 3.93 3.89 2i0sB1 ASP 153 H -0.03 0.19 0.05 -0.55 8.40 8.06 2i0sB1 ASP 153 HA -0.00 0.29 1.01 -0.75 4.63 5.16 2i0sB1 ASP 153 HB2 -0.05 0.06 -0.08 -0.04 2.71 2.60 2i0sB1 ASP 153 HB3 -0.03 0.03 -0.03 -0.04 2.70 2.62 2i0sB1 VAL 154 H 0.03 0.65 0.35 -0.55 8.24 8.73 2i0sB1 VAL 154 HA 0.06 0.22 1.06 -0.75 4.13 4.72 2i0sB1 VAL 154 HB 0.16 0.08 -0.08 -0.04 2.12 2.24 2i0sB1 VAL 154 HG13 0.12 -0.02 -0.47 -0.04 0.97 0.56 2i0sB1 VAL 154 HG23 0.28 -0.01 -0.30 -0.04 0.95 0.88 2i0sB1 VAL 155 H 0.10 0.55 0.28 -0.55 8.24 8.63 2i0sB1 VAL 155 HA 0.13 0.38 0.88 -0.75 4.13 4.76 2i0sB1 VAL 155 HB 0.11 -0.06 0.08 -0.04 2.12 2.21 2i0sB1 VAL 155 HG13 0.14 -0.00 -0.19 -0.04 0.97 0.87 2i0sB1 VAL 155 HG23 0.20 -0.01 -0.07 -0.04 0.95 1.03 2i0sB1 GLU 156 H 0.29 0.53 0.19 -0.55 8.60 9.06 2i0sB1 GLU 156 HA 0.29 0.31 1.13 -0.75 4.29 5.27 2i0sB1 GLU 156 HB2 0.72 -0.05 -0.01 -0.04 2.09 2.71 2i0sB1 GLU 156 HB3 0.67 0.00 -0.02 -0.04 1.99 2.60 2i0sB1 GLU 156 HG2 0.44 0.02 -0.12 -0.04 2.34 2.64 2i0sB1 GLU 156 HG3 0.37 -0.04 -0.37 -0.04 2.34 2.26 2i0sB1 VAL 157 H 0.06 0.67 0.35 -0.55 8.24 8.77 2i0sB1 VAL 157 HA 0.40 0.24 1.00 -0.75 4.13 5.01 2i0sB1 VAL 157 HB -0.03 -0.08 0.17 -0.04 2.12 2.13 2i0sB1 VAL 157 HG13 0.15 -0.01 -0.14 -0.04 0.97 0.93 2i0sB1 VAL 157 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 2i0sB1 TRP 158 H 0.41 0.75 0.33 -0.55 7.97 8.92 2i0sB1 TRP 158 HA 0.01 0.20 0.98 -0.75 4.62 5.06 2i0sB1 TRP 158 HB2 0.06 0.02 -0.01 -0.04 3.23 3.27 2i0sB1 TRP 158 HB3 0.07 0.05 -0.19 -0.04 3.23 3.12 2i0sB1 TRP 158 HD1 0.17 0.01 -0.55 -0.04 7.22 6.82 2i0sB1 TRP 158 HE1 0.29 -0.00 -0.17 -0.04 10.20 10.27 2i0sB1 TRP 158 HE3 0.11 -0.04 -0.71 -0.04 7.59 6.90 2i0sB1 TRP 158 HZ2 0.15 0.04 -0.06 -0.04 7.44 7.53 2i0sB1 TRP 158 HZ3 0.11 0.27 0.00 -0.04 7.13 7.47 2i0sB1 TRP 158 HH2 0.11 0.00 0.02 -0.04 7.19 7.28 2i0sB1 ASP 159 H 0.10 0.58 0.26 -0.55 8.40 8.79 2i0sB1 ASP 159 HA 0.07 0.16 0.74 -0.75 4.63 4.84 2i0sB1 ASP 159 HB2 0.02 0.11 0.12 -0.04 2.71 2.92 2i0sB1 ASP 159 HB3 0.08 -0.16 0.15 -0.04 2.70 2.74 2i0sB1 ALA 160 H 0.09 0.66 0.38 -0.55 8.40 8.98 2i0sB1 ALA 160 HA 0.15 0.07 0.23 -0.75 4.34 4.03 2i0sB1 ALA 160 HB3 0.20 0.01 -0.16 -0.04 1.41 1.41 2i0sB1 ASP 161 H 0.08 0.08 -0.03 -0.55 8.40 7.98 2i0sB1 ASP 161 HA 0.05 0.19 0.58 -0.75 4.63 4.69 2i0sB1 ASP 161 HB2 0.04 -0.03 0.11 -0.04 2.71 2.79 2i0sB1 ASP 161 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 2i0sB1 LYS 162 H 0.08 -0.02 -0.15 -0.55 8.42 7.77 2i0sB1 LYS 162 HA 0.07 0.28 0.71 -0.75 4.32 4.63 2i0sB1 LYS 162 HB2 0.06 -0.10 0.02 -0.04 1.87 1.81 2i0sB1 LYS 162 HB3 0.06 0.05 -0.01 -0.04 1.79 1.85 2i0sB1 LYS 162 HG2 0.03 -0.12 -0.09 -0.04 1.46 1.25 2i0sB1 LYS 162 HG3 0.02 0.00 -0.05 -0.04 1.46 1.40 2i0sB1 LYS 162 HD2 0.02 0.08 -0.30 -0.04 1.69 1.45 2i0sB1 LYS 162 HD3 0.04 -0.00 -0.35 -0.04 1.68 1.32 2i0sB1 LYS 162 HE2 0.01 -0.09 -0.07 -0.04 2.99 2.80 2i0sB1 LYS 162 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2i0sB1 LEU 163 H 0.16 0.21 -0.38 -0.55 8.37 7.81 2i0sB1 LEU 163 HA 0.31 0.09 0.23 -0.75 4.35 4.23 2i0sB1 LEU 163 HB2 0.15 0.12 0.03 -0.04 1.64 1.90 2i0sB1 LEU 163 HB3 0.17 0.02 0.14 -0.04 1.64 1.93 2i0sB1 LEU 163 HG 0.09 0.04 -0.30 -0.04 1.64 1.43 2i0sB1 LEU 163 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 2i0sB1 LEU 163 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.89 2i0sB1 THR 164 H 0.23 0.04 -0.08 -0.55 8.28 7.92 2i0sB1 THR 164 HA 0.18 0.22 0.91 -0.75 4.39 4.94 2i0sB1 THR 164 HB -0.05 0.11 -0.03 -0.04 4.32 4.32 2i0sB1 THR 164 HG23 0.07 0.07 -0.13 -0.04 1.22 1.19 2i0sB1 PHE 165 H -0.53 0.16 0.15 -0.55 8.34 7.57 2i0sB1 PHE 165 HA -1.75 0.07 0.55 -0.75 4.62 2.73 2i0sB1 PHE 165 HB2 -1.56 0.04 0.05 -0.04 3.15 1.64 2i0sB1 PHE 165 HB3 -0.60 -0.01 0.12 -0.04 3.06 2.53 2i0sB1 PHE 165 HD2 -0.42 0.00 -0.15 -0.04 7.28 6.67 2i0sB1 PHE 165 HE2 -0.07 0.03 -0.24 -0.04 7.38 7.06 2i0sB1 PHE 165 HZ -0.07 -0.06 -0.24 -0.04 7.32 6.91 2i0sB1 GLU 166 H -0.99 0.61 0.46 -0.55 8.60 8.13 2i0sB1 GLU 166 HA -0.48 0.17 0.99 -0.75 4.29 4.22 2i0sB1 GLU 166 HB2 -0.27 0.09 0.04 -0.04 2.09 1.90 2i0sB1 GLU 166 HB3 -0.23 -0.02 -0.02 -0.04 1.99 1.68 2i0sB1 GLU 166 HG2 -0.18 0.04 -0.08 -0.04 2.34 2.09 2i0sB1 GLU 166 HG3 -0.21 -0.02 -0.25 -0.04 2.34 1.82 2i0sB1 LYS 167 H -0.83 0.32 0.35 -0.55 8.42 7.71 2i0sB1 LYS 167 HA -0.28 0.16 0.90 -0.75 4.32 4.34 2i0sB1 LYS 167 HB2 -0.16 -0.00 -0.25 -0.04 1.87 1.41 2i0sB1 LYS 167 HB3 -0.10 -0.08 -0.04 -0.04 1.79 1.54 2i0sB1 LYS 167 HG2 -0.02 0.12 -0.03 -0.04 1.46 1.49 2i0sB1 LYS 167 HG3 -0.06 0.02 0.04 -0.04 1.46 1.41 2i0sB1 LYS 167 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 2i0sB1 LYS 167 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 2i0sB1 LYS 167 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.78 2i0sB1 LYS 167 HE3 -0.02 -0.09 -0.08 -0.04 2.99 2.75 2i0sB1 GLU 168 H 0.11 0.22 0.19 -0.55 8.60 8.57 2i0sB1 GLU 168 HA 0.23 0.25 0.98 -0.75 4.29 5.00 2i0sB1 GLU 168 HB2 0.33 -0.02 -0.02 -0.04 2.09 2.33 2i0sB1 GLU 168 HB3 0.17 -0.02 0.10 -0.04 1.99 2.20 2i0sB1 GLU 168 HG2 0.09 -0.02 -0.42 -0.04 2.34 1.95 2i0sB1 GLU 168 HG3 0.16 0.05 -0.13 -0.04 2.34 2.37 2i0sB1 ILE 169 H 0.12 0.80 0.29 -0.55 8.25 8.92 2i0sB1 ILE 169 HA 0.06 0.21 0.85 -0.75 4.18 4.55 2i0sB1 ILE 169 HB 0.08 -0.08 0.06 -0.04 1.89 1.91 2i0sB1 ILE 169 HG12 0.03 0.14 -0.16 -0.04 1.49 1.46 2i0sB1 ILE 169 HG13 0.04 -0.07 -0.42 -0.04 1.21 0.72 2i0sB1 ILE 169 HG23 0.08 0.06 -0.41 -0.04 0.93 0.63 2i0sB1 ILE 169 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.62 2i0sB1 SER 170 H 0.05 0.18 0.12 -0.55 8.46 8.27 2i0sB1 SER 170 HA 0.03 0.13 0.61 -0.75 4.49 4.51 2i0sB1 SER 170 HB2 0.02 -0.04 0.13 -0.04 3.95 4.03 2i0sB1 SER 170 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 2i0sB1 LEU 171 H -0.03 0.66 0.34 -0.55 8.37 8.80 2i0sB1 LEU 171 HA -0.29 0.12 0.81 -0.75 4.35 4.24 2i0sB1 LEU 171 HB2 -0.07 -0.02 -0.23 -0.04 1.64 1.28 2i0sB1 LEU 171 HB3 -0.17 -0.00 -0.04 -0.04 1.64 1.38 2i0sB1 LEU 171 HG 0.03 -0.00 -0.28 -0.04 1.64 1.35 2i0sB1 LEU 171 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 2i0sB1 LEU 171 HD23 0.14 0.01 -0.27 -0.04 0.89 0.73 2i0sB1 PRO 172 HA -0.13 0.15 0.56 -0.51 4.44 4.51 2i0sB1 PRO 172 HB2 -0.11 0.04 -0.09 -0.04 2.28 2.08 2i0sB1 PRO 172 HB3 -0.18 0.04 0.05 -0.04 2.02 1.88 2i0sB1 PRO 172 HG2 -0.24 -0.02 -0.08 -0.04 2.03 1.65 2i0sB1 PRO 172 HG3 -0.40 0.01 -0.06 -0.04 2.03 1.54 2i0sB1 PRO 172 HD2 -0.93 0.07 0.12 -0.04 3.68 2.90 2i0sB1 PRO 172 HD3 -1.34 0.16 0.07 -0.04 3.65 2.49 2i0sB1 PRO 173 HA -0.04 0.05 0.36 -0.51 4.44 4.29 2i0sB1 PRO 173 HB2 -0.01 0.04 0.23 -0.04 2.28 2.49 2i0sB1 PRO 173 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2i0sB1 PRO 173 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2i0sB1 PRO 173 HG3 -0.02 0.03 0.11 -0.04 2.03 2.10 2i0sB1 PRO 173 HD2 -0.05 0.06 0.13 -0.04 3.68 3.78 2i0sB1 PRO 173 HD3 -0.05 0.17 0.22 -0.04 3.65 3.94 2i0sB1 LYS 174 H -0.04 0.54 0.02 -0.55 8.42 8.38 2i0sB1 LYS 174 HA 0.02 0.24 0.56 -0.75 4.32 4.40 2i0sB1 LYS 174 HB2 0.04 -0.05 -0.18 -0.04 1.87 1.64 2i0sB1 LYS 174 HB3 0.02 0.07 -0.25 -0.04 1.79 1.58 2i0sB1 LYS 174 HG2 -0.03 -0.07 -0.43 -0.04 1.46 0.88 2i0sB1 LYS 174 HG3 0.01 -0.01 -0.32 -0.04 1.46 1.09 2i0sB1 LYS 174 HD2 0.04 -0.00 -0.22 -0.04 1.69 1.46 2i0sB1 LYS 174 HD3 0.02 0.02 -0.20 -0.04 1.68 1.48 2i0sB1 LYS 174 HE2 -0.00 -0.00 -0.17 -0.04 2.99 2.77 2i0sB1 LYS 174 HE3 0.06 -0.03 -0.22 -0.04 2.99 2.76 2i0sB1 ARG 175 H -0.02 0.06 0.10 -0.55 8.46 8.04 2i0sB1 ARG 175 HA -0.01 0.04 0.53 -0.75 4.34 4.14 2i0sB1 ARG 175 HB2 -0.08 0.07 0.02 -0.04 1.90 1.87 2i0sB1 ARG 175 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.69 2i0sB1 ARG 175 HG2 -0.05 -0.01 -0.09 -0.04 1.67 1.48 2i0sB1 ARG 175 HG3 -0.02 -0.11 -0.08 -0.04 1.67 1.42 2i0sB1 ARG 175 HD2 -0.06 0.16 -0.91 -0.04 3.22 2.36 2i0sB1 ARG 175 HD3 -0.16 -0.01 -0.22 -0.04 3.22 2.79 2i0sB1 VAL 176 H -0.06 0.51 0.32 -0.55 8.24 8.46 2i0sB1 VAL 176 HA 0.12 0.01 0.22 -0.75 4.13 3.72 2i0sB1 VAL 176 HB -0.02 -0.03 -0.12 -0.04 2.12 1.92 2i0sB1 VAL 176 HG13 -0.22 0.01 0.10 -0.04 0.97 0.82 2i0sB1 VAL 176 HG23 0.32 -0.03 -0.27 -0.04 0.95 0.93 2i0sB1 GLN 177 H 0.14 0.16 0.17 -0.55 8.47 8.39 2i0sB1 GLN 177 HA 0.10 0.20 0.79 -0.75 4.36 4.70 2i0sB1 GLN 177 HB2 0.18 -0.05 0.15 -0.04 2.15 2.39 2i0sB1 GLN 177 HB3 0.24 -0.04 0.01 -0.04 2.02 2.18 2i0sB1 GLN 177 HG2 0.20 0.08 -0.08 -0.04 2.40 2.57 2i0sB1 GLN 177 HG3 0.12 0.18 -0.18 -0.04 2.39 2.47 2i0sB1 GLN 177 HE21 0.11 -0.05 -0.07 -0.04 6.97 6.91 2i0sB1 GLN 177 HE22 0.17 0.01 -0.10 -0.04 7.69 7.73 2i0sB1 GLY 178 H 0.22 0.43 0.12 -0.55 8.43 8.66 2i0sB1 GLY 178 HA2 0.19 0.00 0.44 -0.51 4.01 4.13 2i0sB1 GLY 178 HA3 0.28 0.06 0.26 -0.51 4.01 4.09 2i0sB1 LEU 179 H 0.20 0.08 0.13 -0.55 8.37 8.24 2i0sB1 LEU 179 HA -0.03 0.08 0.42 -0.75 4.35 4.07 2i0sB1 LEU 179 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 2i0sB1 LEU 179 HB3 -0.21 -0.05 0.07 -0.04 1.64 1.41 2i0sB1 LEU 179 HG 0.08 -0.01 0.10 -0.04 1.64 1.77 2i0sB1 LEU 179 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 2i0sB1 LEU 179 HD23 -0.13 0.00 -0.02 -0.04 0.89 0.70 2i0sB1 ASN 180 H -0.19 0.04 0.11 -0.55 8.53 7.95 2i0sB1 ASN 180 HA -0.15 0.26 0.23 -0.75 4.76 4.34 2i0sB1 ASN 180 HB2 -0.19 -0.17 0.16 -0.04 2.88 2.64 2i0sB1 ASN 180 HB3 -0.17 0.03 0.12 -0.04 2.79 2.73 2i0sB1 ASN 180 HD21 -0.70 0.61 0.18 -0.04 7.03 7.08 2i0sB1 ASN 180 HD22 -0.89 -0.08 0.08 -0.04 7.74 6.80 2i0sB1 TYR 181 H 0.30 0.43 0.06 -0.55 8.29 8.52 2i0sB1 TYR 181 HA 0.13 0.07 0.70 -0.75 4.56 4.71 2i0sB1 TYR 181 HB2 0.18 0.04 0.08 -0.04 3.06 3.32 2i0sB1 TYR 181 HB3 0.16 -0.09 0.01 -0.04 2.98 3.02 2i0sB1 TYR 181 HD2 0.24 0.08 -0.04 -0.04 7.15 7.39 2i0sB1 TYR 181 HE2 0.27 0.07 0.03 -0.04 6.85 7.18 2i0sB1 ASP 182 H 0.20 0.15 0.26 -0.55 8.40 8.46 2i0sB1 ASP 182 HA 0.13 0.15 0.39 -0.75 4.63 4.54 2i0sB1 ASP 182 HB2 0.13 -0.05 0.25 -0.04 2.71 2.99 2i0sB1 ASP 182 HB3 0.08 0.06 0.13 -0.04 2.70 2.93 2i0sB1 GLY 183 H 0.17 0.01 -0.24 -0.55 8.43 7.82 2i0sB1 GLY 183 HA2 0.03 0.27 0.25 -0.51 4.01 4.05 2i0sB1 GLY 183 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 2i0sB1 LEU 184 H 0.13 0.46 -0.56 -0.55 8.37 7.86 2i0sB1 LEU 184 HA -0.20 -0.00 0.80 -0.75 4.35 4.19 2i0sB1 LEU 184 HB2 0.22 0.19 0.06 -0.04 1.64 2.06 2i0sB1 LEU 184 HB3 -0.10 -0.01 0.12 -0.04 1.64 1.62 2i0sB1 LEU 184 HG 0.12 -0.11 -0.07 -0.04 1.64 1.55 2i0sB1 LEU 184 HD13 0.38 0.03 -0.02 -0.04 0.93 1.27 2i0sB1 LEU 184 HD23 -0.56 -0.01 -0.06 -0.04 0.89 0.21 2i0sB1 PHE 185 H 0.13 0.50 -0.19 -0.55 8.34 8.23 2i0sB1 PHE 185 HA -0.05 0.04 0.80 -0.75 4.62 4.65 2i0sB1 PHE 185 HB2 0.00 0.03 -0.34 -0.04 3.15 2.80 2i0sB1 PHE 185 HB3 0.10 0.03 0.03 -0.04 3.06 3.18 2i0sB1 PHE 185 HD2 0.03 -0.01 -0.23 -0.04 7.28 7.03 2i0sB1 PHE 185 HE2 0.06 0.04 -0.32 -0.04 7.38 7.13 2i0sB1 PHE 185 HZ 0.09 0.01 -0.41 -0.04 7.32 6.97 2i0sB1 ARG 186 H -0.15 0.67 0.25 -0.55 8.46 8.67 2i0sB1 ARG 186 HA -0.14 0.18 0.85 -0.75 4.34 4.47 2i0sB1 ARG 186 HB2 -0.14 0.00 -0.00 -0.04 1.90 1.72 2i0sB1 ARG 186 HB3 -0.08 -0.07 0.19 -0.04 1.80 1.80 2i0sB1 ARG 186 HG2 -0.02 -0.10 -0.36 -0.04 1.67 1.14 2i0sB1 ARG 186 HG3 -0.04 0.18 -0.01 -0.04 1.67 1.76 2i0sB1 ARG 186 HD2 0.03 -0.09 -0.09 -0.04 3.22 3.03 2i0sB1 ARG 186 HD3 -0.01 -0.05 0.09 -0.04 3.22 3.21 2i0sB1 GLN 187 H -0.08 0.34 0.24 -0.55 8.47 8.43 2i0sB1 GLN 187 HA -0.08 0.07 0.83 -0.75 4.36 4.43 2i0sB1 GLN 187 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 2i0sB1 GLN 187 HB3 -0.05 -0.00 -0.16 -0.04 2.02 1.77 2i0sB1 GLN 187 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.32 2i0sB1 GLN 187 HG3 0.01 0.22 -0.09 -0.04 2.39 2.49 2i0sB1 GLN 187 HE21 -0.05 0.24 -0.04 -0.04 6.97 7.08 2i0sB1 GLN 187 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.53 2i0sB1 THR 188 H 0.05 0.49 0.25 -0.55 8.28 8.53 2i0sB1 THR 188 HA 0.08 0.12 0.62 -0.75 4.39 4.45 2i0sB1 THR 188 HB 0.14 0.31 0.38 -0.04 4.32 5.10 2i0sB1 THR 188 HG23 0.22 0.02 -0.02 -0.04 1.22 1.39 2i0sB1 THR 189 H 0.07 0.20 0.19 -0.55 8.28 8.19 2i0sB1 THR 189 HA 0.03 0.09 0.43 -0.75 4.39 4.18 2i0sB1 THR 189 HB 0.05 0.00 0.24 -0.04 4.32 4.57 2i0sB1 THR 189 HG23 0.04 0.04 0.00 -0.04 1.22 1.26 2i0sB1 ASP 190 H 0.06 0.50 0.04 -0.55 8.40 8.45 2i0sB1 ASP 190 HA 0.02 0.20 0.49 -0.75 4.63 4.59 2i0sB1 ASP 190 HB2 0.02 0.00 0.16 -0.04 2.71 2.84 2i0sB1 ASP 190 HB3 0.04 -0.02 0.15 -0.04 2.70 2.83 2i0sB1 GLY 191 H 0.03 0.55 -0.58 -0.55 8.43 7.87 2i0sB1 GLY 191 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 2i0sB1 GLY 191 HA3 0.01 0.04 0.40 -0.51 4.01 3.94 2i0sB1 LYS 192 H -0.06 0.06 -0.38 -0.55 8.42 7.48 2i0sB1 LYS 192 HA -0.25 0.10 0.36 -0.75 4.32 3.78 2i0sB1 LYS 192 HB2 -0.40 -0.01 0.02 -0.04 1.87 1.44 2i0sB1 LYS 192 HB3 -0.68 -0.04 0.06 -0.04 1.79 1.09 2i0sB1 LYS 192 HG2 -0.09 0.14 -0.12 -0.04 1.46 1.35 2i0sB1 LYS 192 HG3 -0.09 -0.00 -0.01 -0.04 1.46 1.31 2i0sB1 LYS 192 HD2 -0.16 -0.06 0.02 -0.04 1.69 1.45 2i0sB1 LYS 192 HD3 -0.12 0.02 -0.07 -0.04 1.68 1.46 2i0sB1 LYS 192 HE2 -0.04 0.09 0.01 -0.04 2.99 3.01 2i0sB1 LYS 192 HE3 -0.05 -0.04 0.00 -0.04 2.99 2.87 2i0sB1 PHE 193 H -0.03 0.05 -0.07 -0.55 8.34 7.74 2i0sB1 PHE 193 HA -0.07 0.33 1.10 -0.75 4.62 5.23 2i0sB1 PHE 193 HB2 -0.02 -0.11 0.02 -0.04 3.15 3.00 2i0sB1 PHE 193 HB3 -0.06 0.12 -0.06 -0.04 3.06 3.02 2i0sB1 PHE 193 HD2 -0.02 0.03 -0.18 -0.04 7.28 7.06 2i0sB1 PHE 193 HE2 -0.01 0.02 -0.19 -0.04 7.38 7.16 2i0sB1 PHE 193 HZ -0.01 0.23 -0.29 -0.04 7.32 7.21 2i0sB1 ILE 194 H -0.03 0.45 0.27 -0.55 8.25 8.40 2i0sB1 ILE 194 HA -0.14 0.22 0.94 -0.75 4.18 4.45 2i0sB1 ILE 194 HB -0.10 -0.07 0.10 -0.04 1.89 1.78 2i0sB1 ILE 194 HG12 -0.38 0.09 -0.05 -0.04 1.49 1.10 2i0sB1 ILE 194 HG13 -0.37 -0.08 -0.13 -0.04 1.21 0.59 2i0sB1 ILE 194 HG23 -0.10 0.04 -0.21 -0.04 0.93 0.62 2i0sB1 ILE 194 HD13 -0.85 -0.00 -0.13 -0.04 0.88 -0.14 2i0sB1 VAL 195 H -0.17 0.76 0.05 -0.55 8.24 8.34 2i0sB1 VAL 195 HA -0.18 0.30 0.94 -0.75 4.13 4.44 2i0sB1 VAL 195 HB -0.36 -0.04 -0.18 -0.04 2.12 1.50 2i0sB1 VAL 195 HG13 -1.04 0.00 -0.24 -0.04 0.97 -0.35 2i0sB1 VAL 195 HG23 -0.22 -0.00 -0.39 -0.04 0.95 0.30 2i0sB1 LEU 196 H -0.07 0.60 0.25 -0.55 8.37 8.60 2i0sB1 LEU 196 HA 0.00 0.25 0.87 -0.75 4.35 4.72 2i0sB1 LEU 196 HB2 0.11 0.15 0.11 -0.04 1.64 1.97 2i0sB1 LEU 196 HB3 0.29 -0.03 -0.19 -0.04 1.64 1.68 2i0sB1 LEU 196 HG 0.09 -0.01 -0.06 -0.04 1.64 1.62 2i0sB1 LEU 196 HD13 0.06 -0.02 -0.33 -0.04 0.93 0.60 2i0sB1 LEU 196 HD23 0.18 -0.00 -0.21 -0.04 0.89 0.82 2i0sB1 GLN 197 H -0.12 0.63 0.33 -0.55 8.47 8.76 2i0sB1 GLN 197 HA -0.16 0.09 0.97 -0.75 4.36 4.50 2i0sB1 GLN 197 HB2 -0.48 -0.03 0.18 -0.04 2.15 1.78 2i0sB1 GLN 197 HB3 -0.42 0.03 0.25 -0.04 2.02 1.85 2i0sB1 GLN 197 HG2 -2.10 -0.07 0.03 -0.04 2.40 0.22 2i0sB1 GLN 197 HG3 -0.52 0.11 -0.19 -0.04 2.39 1.76 2i0sB1 GLN 197 HE21 0.05 -0.09 -0.04 -0.04 6.97 6.85 2i0sB1 GLN 197 HE22 0.05 0.51 0.26 -0.04 7.69 8.47 2i0sB1 ASN 198 H -0.02 0.64 0.44 -0.55 8.53 9.04 2i0sB1 ASN 198 HA 0.03 0.18 0.96 -0.75 4.76 5.17 2i0sB1 ASN 198 HB2 0.07 -0.04 0.00 -0.04 2.88 2.87 2i0sB1 ASN 198 HB3 0.06 0.05 -0.12 -0.04 2.79 2.75 2i0sB1 ASN 198 HD21 0.23 -0.05 -0.27 -0.04 7.03 6.90 2i0sB1 ASN 198 HD22 0.12 -0.07 -0.43 -0.04 7.74 7.31 2i0sB1 ALA 199 H 0.10 0.77 0.10 -0.55 8.40 8.83 2i0sB1 ALA 199 HA 0.17 0.22 0.26 -0.75 4.34 4.24 2i0sB1 ALA 199 HB3 0.31 0.00 -0.03 -0.04 1.41 1.65 2i0sB1 SER 200 H 0.08 0.37 -0.16 -0.55 8.46 8.20 2i0sB1 SER 200 HA 0.05 0.32 1.04 -0.75 4.49 5.15 2i0sB1 SER 200 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 2i0sB1 SER 200 HB3 0.04 0.00 -0.09 -0.04 3.93 3.84 2i0sB1 PRO 201 HA 0.07 0.09 -0.04 -0.51 4.44 4.04 2i0sB1 PRO 201 HB2 0.00 0.01 0.02 -0.04 2.28 2.28 2i0sB1 PRO 201 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 2i0sB1 PRO 201 HG2 0.01 -0.02 -0.01 -0.04 2.03 1.98 2i0sB1 PRO 201 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2i0sB1 PRO 201 HD2 0.02 0.04 0.08 -0.04 3.68 3.78 2i0sB1 PRO 201 HD3 0.02 0.17 0.47 -0.04 3.65 4.27 2i0sB1 ALA 202 H 0.04 0.16 0.01 -0.55 8.40 8.06 2i0sB1 ALA 202 HA 0.05 0.05 0.53 -0.75 4.34 4.21 2i0sB1 ALA 202 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2i0sB1 THR 203 H 0.09 0.01 0.28 -0.55 8.28 8.11 2i0sB1 THR 203 HA 0.18 0.35 0.82 -0.75 4.39 4.99 2i0sB1 THR 203 HB 0.36 0.13 0.21 -0.04 4.32 4.98 2i0sB1 THR 203 HG23 0.26 0.00 0.12 -0.04 1.22 1.56 2i0sB1 SER 204 H 0.11 0.53 0.25 -0.55 8.46 8.80 2i0sB1 SER 204 HA 0.07 0.11 0.23 -0.75 4.49 4.14 2i0sB1 SER 204 HB2 0.07 -0.08 -0.22 -0.04 3.95 3.68 2i0sB1 SER 204 HB3 0.07 0.08 -0.17 -0.04 3.93 3.86 2i0sB1 ILE 205 H 0.06 0.29 0.17 -0.55 8.25 8.23 2i0sB1 ILE 205 HA -0.02 0.29 1.08 -0.75 4.18 4.78 2i0sB1 ILE 205 HB 0.09 -0.11 0.10 -0.04 1.89 1.93 2i0sB1 ILE 205 HG12 -0.08 0.08 -0.17 -0.04 1.49 1.28 2i0sB1 ILE 205 HG13 0.03 -0.08 -0.32 -0.04 1.21 0.80 2i0sB1 ILE 205 HG23 -0.17 0.03 -0.23 -0.04 0.93 0.52 2i0sB1 ILE 205 HD13 0.16 0.01 -0.21 -0.04 0.88 0.80 2i0sB1 GLY 206 H 0.01 0.72 0.25 -0.55 8.43 8.87 2i0sB1 GLY 206 HA2 0.03 0.09 0.79 -0.51 4.01 4.42 2i0sB1 GLY 206 HA3 0.23 0.04 0.21 -0.51 4.01 3.98 2i0sB1 ILE 207 H -0.44 0.23 0.16 -0.55 8.25 7.65 2i0sB1 ILE 207 HA -0.11 0.35 1.04 -0.75 4.18 4.71 2i0sB1 ILE 207 HB -0.24 -0.12 0.21 -0.04 1.89 1.70 2i0sB1 ILE 207 HG12 -0.10 -0.01 -0.16 -0.04 1.49 1.18 2i0sB1 ILE 207 HG13 -0.11 0.11 -0.03 -0.04 1.21 1.14 2i0sB1 ILE 207 HG23 -0.20 0.02 -0.09 -0.04 0.93 0.62 2i0sB1 ILE 207 HD13 -0.06 0.03 -0.20 -0.04 0.88 0.61 2i0sB1 VAL 208 H 0.01 0.76 0.29 -0.55 8.24 8.74 2i0sB1 VAL 208 HA 0.01 0.21 1.06 -0.75 4.13 4.65 2i0sB1 VAL 208 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 2i0sB1 VAL 208 HG13 0.00 0.00 -0.36 -0.04 0.97 0.57 2i0sB1 VAL 208 HG23 0.18 -0.00 -0.26 -0.04 0.95 0.83 2i0sB1 ASP 209 H 0.07 0.67 0.22 -0.55 8.40 8.82 2i0sB1 ASP 209 HA 0.01 0.16 0.76 -0.75 4.63 4.81 2i0sB1 ASP 209 HB2 0.22 0.09 0.02 -0.04 2.71 2.99 2i0sB1 ASP 209 HB3 0.06 -0.06 0.18 -0.04 2.70 2.84 2i0sB1 VAL 210 H -0.21 0.63 0.33 -0.55 8.24 8.43 2i0sB1 VAL 210 HA -0.11 0.06 0.24 -0.75 4.13 3.57 2i0sB1 VAL 210 HB -0.14 0.08 0.14 -0.04 2.12 2.16 2i0sB1 VAL 210 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 2i0sB1 VAL 210 HG23 -0.26 0.01 -0.11 -0.04 0.95 0.55 2i0sB1 ALA 211 H -0.14 0.14 -0.01 -0.55 8.40 7.85 2i0sB1 ALA 211 HA -0.05 0.08 0.34 -0.75 4.34 3.96 2i0sB1 ALA 211 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.37 2i0sB1 LYS 212 H -0.04 0.00 -0.26 -0.55 8.42 7.58 2i0sB1 LYS 212 HA -0.01 0.10 0.30 -0.75 4.32 3.95 2i0sB1 LYS 212 HB2 0.02 -0.03 0.04 -0.04 1.87 1.85 2i0sB1 LYS 212 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 2i0sB1 LYS 212 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 2i0sB1 LYS 212 HG3 0.00 -0.07 -0.00 -0.04 1.46 1.35 2i0sB1 LYS 212 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 2i0sB1 LYS 212 HD3 0.03 0.03 -0.02 -0.04 1.68 1.67 2i0sB1 LYS 212 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2i0sB1 LYS 212 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2i0sB1 GLY 213 H -0.02 0.30 -0.38 -0.55 8.43 7.78 2i0sB1 GLY 213 HA2 -0.00 -0.00 0.23 -0.51 4.01 3.73 2i0sB1 GLY 213 HA3 0.00 0.07 0.55 -0.51 4.01 4.12 2i0sB1 ASP 214 H 0.03 0.27 0.02 -0.55 8.40 8.17 2i0sB1 ASP 214 HA 0.07 0.20 0.90 -0.75 4.63 5.05 2i0sB1 ASP 214 HB2 0.04 -0.13 -0.08 -0.04 2.71 2.50 2i0sB1 ASP 214 HB3 0.06 0.16 -0.13 -0.04 2.70 2.76 2i0sB1 TYR 215 H 0.18 0.21 0.17 -0.55 8.29 8.30 2i0sB1 TYR 215 HA 0.03 0.09 0.85 -0.75 4.56 4.78 2i0sB1 TYR 215 HB2 0.02 0.21 0.14 -0.04 3.06 3.38 2i0sB1 TYR 215 HB3 0.02 -0.01 0.13 -0.04 2.98 3.07 2i0sB1 TYR 215 HD2 0.02 0.05 -0.21 -0.04 7.15 6.97 2i0sB1 TYR 215 HE2 0.01 -0.08 -0.18 -0.04 6.85 6.56 2i0sB1 VAL 216 H -0.37 0.67 0.25 -0.55 8.24 8.25 2i0sB1 VAL 216 HA -0.05 0.07 0.55 -0.75 4.13 3.95 2i0sB1 VAL 216 HB -0.23 -0.03 0.20 -0.04 2.12 2.02 2i0sB1 VAL 216 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.63 2i0sB1 VAL 216 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.78 2i0sB1 GLU 217 H -0.30 0.29 0.22 -0.55 8.60 8.26 2i0sB1 GLU 217 HA 0.04 0.12 0.48 -0.75 4.29 4.18 2i0sB1 GLU 217 HB2 0.03 -0.06 0.15 -0.04 2.09 2.17 2i0sB1 GLU 217 HB3 -0.01 0.14 -0.19 -0.04 1.99 1.89 2i0sB1 GLU 217 HG2 -0.08 -0.07 -0.10 -0.04 2.34 2.05 2i0sB1 GLU 217 HG3 -0.03 0.15 -0.21 -0.04 2.34 2.22 2i0sB1 ASP 218 H 0.11 0.13 0.12 -0.55 8.40 8.20 2i0sB1 ASP 218 HA 0.09 0.18 0.49 -0.75 4.63 4.63 2i0sB1 ASP 218 HB2 0.07 -0.05 0.01 -0.04 2.71 2.70 2i0sB1 ASP 218 HB3 0.08 0.00 -0.24 -0.04 2.70 2.50 2i0sB1 VAL 219 H 0.03 0.90 0.31 -0.55 8.24 8.93 2i0sB1 VAL 219 HA 0.02 0.09 0.78 -0.75 4.13 4.26 2i0sB1 VAL 219 HB 0.08 -0.05 0.27 -0.04 2.12 2.38 2i0sB1 VAL 219 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.89 2i0sB1 VAL 219 HG23 0.07 0.05 -0.04 -0.04 0.95 0.99 2i0sB1 THR 220 H 0.02 0.38 -0.06 -0.55 8.28 8.08 2i0sB1 THR 220 HA 0.04 0.13 0.44 -0.75 4.39 4.24 2i0sB1 THR 220 HB 0.02 0.04 0.02 -0.04 4.32 4.36 2i0sB1 THR 220 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 2i0sB1 ALA 221 H 0.01 0.05 -0.25 -0.55 8.40 7.67 2i0sB1 ALA 221 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2i0sB1 ALA 221 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2i0sB1 ALA 222 H 0.04 0.23 -0.59 -0.55 8.40 7.53 2i0sB1 ALA 222 HA 0.05 0.14 0.43 -0.75 4.34 4.21 2i0sB1 ALA 222 HB3 0.08 -0.01 -0.06 -0.04 1.41 1.38 2i0sB1 ALA 223 H 0.04 0.37 -0.41 -0.55 8.40 7.86 2i0sB1 ALA 223 HA 0.07 0.19 0.53 -0.75 4.34 4.39 2i0sB1 ALA 223 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 2i0sB1 GLY 224 H 0.07 0.09 0.29 -0.55 8.43 8.33 2i0sB1 GLY 224 HA2 0.03 -0.00 0.41 -0.51 4.01 3.94 2i0sB1 GLY 224 HA3 0.02 0.04 0.59 -0.51 4.01 4.16 2i0sB1 CYS 225 H 0.11 0.48 -0.18 -0.55 8.50 8.36 2i0sB1 CYS 225 HA 0.12 0.15 1.04 -0.75 4.58 5.13 2i0sB1 CYS 225 HB2 0.10 0.05 -0.09 -0.04 2.97 3.00 2i0sB1 CYS 225 HB3 0.10 -0.02 -0.24 -0.04 2.97 2.77 2i0sB1 TRP 226 H 0.22 0.58 0.27 -0.55 7.97 8.48 2i0sB1 TRP 226 HA 0.02 0.06 0.75 -0.75 4.62 4.69 2i0sB1 TRP 226 HB2 -0.00 0.03 -0.31 -0.04 3.23 2.90 2i0sB1 TRP 226 HB3 -0.01 -0.01 0.03 -0.04 3.23 3.20 2i0sB1 TRP 226 HD1 -0.07 -0.03 -0.12 -0.04 7.22 6.95 2i0sB1 TRP 226 HE1 -0.05 -0.03 -0.05 -0.04 10.20 10.02 2i0sB1 TRP 226 HE3 0.02 0.20 0.18 -0.04 7.59 7.95 2i0sB1 TRP 226 HZ2 0.07 -0.01 -0.06 -0.04 7.44 7.40 2i0sB1 TRP 226 HZ3 0.03 0.11 0.02 -0.04 7.13 7.24 2i0sB1 TRP 226 HH2 0.04 0.00 -0.10 -0.04 7.19 7.09 2i0sB1 SER 227 H -0.61 0.09 0.08 -0.55 8.46 7.48 2i0sB1 SER 227 HA -0.43 0.13 0.31 -0.75 4.49 3.75 2i0sB1 SER 227 HB2 -0.12 -0.09 -0.03 -0.04 3.95 3.67 2i0sB1 SER 227 HB3 -0.26 -0.08 -0.31 -0.04 3.93 3.24 2i0sB1 VAL 228 H -0.09 0.45 0.30 -0.55 8.24 8.35 2i0sB1 VAL 228 HA 0.01 0.24 0.78 -0.75 4.13 4.40 2i0sB1 VAL 228 HB -0.12 0.06 0.06 -0.04 2.12 2.08 2i0sB1 VAL 228 HG13 -0.31 -0.02 -0.29 -0.04 0.97 0.31 2i0sB1 VAL 228 HG23 -0.23 -0.02 -0.36 -0.04 0.95 0.31 2i0sB1 ILE 229 H 0.10 0.77 0.27 -0.55 8.25 8.84 2i0sB1 ILE 229 HA 0.06 0.20 0.92 -0.75 4.18 4.60 2i0sB1 ILE 229 HB 0.09 -0.12 0.11 -0.04 1.89 1.93 2i0sB1 ILE 229 HG12 0.28 0.01 -0.07 -0.04 1.49 1.67 2i0sB1 ILE 229 HG13 0.14 0.05 -0.29 -0.04 1.21 1.07 2i0sB1 ILE 229 HG23 0.08 0.03 -0.09 -0.04 0.93 0.91 2i0sB1 ILE 229 HD13 0.17 0.03 -0.23 -0.04 0.88 0.80 2i0sB1 PRO 230 HA 0.09 0.03 0.68 -0.51 4.44 4.72 2i0sB1 PRO 230 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2i0sB1 PRO 230 HB3 0.04 0.04 0.15 -0.04 2.02 2.20 2i0sB1 PRO 230 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 2i0sB1 PRO 230 HG3 -0.02 -0.03 -0.00 -0.04 2.03 1.94 2i0sB1 PRO 230 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 2i0sB1 PRO 230 HD3 0.01 0.28 0.06 -0.04 3.65 3.96 2i0sB1 GLN 231 H -0.03 0.54 0.31 -0.55 8.47 8.74 2i0sB1 GLN 231 HA -0.33 0.20 0.78 -0.75 4.36 4.26 2i0sB1 GLN 231 HB2 -0.10 -0.05 0.11 -0.04 2.15 2.07 2i0sB1 GLN 231 HB3 -0.08 0.00 0.03 -0.04 2.02 1.93 2i0sB1 GLN 231 HG2 -1.45 0.05 -0.14 -0.04 2.40 0.82 2i0sB1 GLN 231 HG3 -0.37 -0.06 -0.24 -0.04 2.39 1.69 2i0sB1 GLN 231 HE21 -0.07 -0.00 -0.15 -0.04 6.97 6.71 2i0sB1 GLN 231 HE22 -0.41 -0.02 -0.19 -0.04 7.69 7.03 2i0sB1 PRO 232 HA 0.08 0.07 0.51 -0.51 4.44 4.58 2i0sB1 PRO 232 HB2 0.11 -0.02 0.12 -0.04 2.28 2.46 2i0sB1 PRO 232 HB3 0.07 0.02 0.14 -0.04 2.02 2.22 2i0sB1 PRO 232 HG2 0.13 0.08 -0.03 -0.04 2.03 2.17 2i0sB1 PRO 232 HG3 0.09 -0.01 -0.02 -0.04 2.03 2.05 2i0sB1 PRO 232 HD2 0.44 0.20 0.15 -0.04 3.68 4.44 2i0sB1 PRO 232 HD3 0.17 0.36 0.21 -0.04 3.65 4.35 2i0sB1 ASN 233 H 0.24 0.07 -0.34 -0.55 8.53 7.95 2i0sB1 ASN 233 HA 0.07 0.18 0.76 -0.75 4.76 5.03 2i0sB1 ASN 233 HB2 0.07 -0.05 0.13 -0.04 2.88 2.99 2i0sB1 ASN 233 HB3 0.09 0.04 -0.03 -0.04 2.79 2.84 2i0sB1 ASN 233 HD21 0.19 0.37 0.02 -0.04 7.03 7.57 2i0sB1 ASN 233 HD22 0.06 -0.09 0.02 -0.04 7.74 7.69 2i0sB1 ARG 234 H 0.08 0.50 -0.15 -0.55 8.46 8.34 2i0sB1 ARG 234 HA 0.05 0.19 0.78 -0.75 4.34 4.61 2i0sB1 ARG 234 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 2i0sB1 ARG 234 HB3 0.03 -0.12 0.04 -0.04 1.80 1.71 2i0sB1 ARG 234 HG2 0.05 0.08 -0.01 -0.04 1.67 1.75 2i0sB1 ARG 234 HG3 0.09 0.00 -0.43 -0.04 1.67 1.29 2i0sB1 ARG 234 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.08 2i0sB1 ARG 234 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 2i0sB1 PRO 235 HA 0.05 0.12 0.42 -0.51 4.44 4.52 2i0sB1 PRO 235 HB2 0.06 -0.01 -0.02 -0.04 2.28 2.28 2i0sB1 PRO 235 HB3 0.04 0.09 0.09 -0.04 2.02 2.21 2i0sB1 PRO 235 HG2 0.04 0.00 0.09 -0.04 2.03 2.13 2i0sB1 PRO 235 HG3 0.04 0.08 0.08 -0.04 2.03 2.18 2i0sB1 PRO 235 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 2i0sB1 PRO 235 HD3 0.04 0.24 0.17 -0.04 3.65 4.06 2i0sB1 ARG 236 H 0.05 0.17 -0.12 -0.55 8.46 8.01 2i0sB1 ARG 236 HA 0.14 0.08 0.80 -0.75 4.34 4.60 2i0sB1 ARG 236 HB2 0.10 -0.03 0.14 -0.04 1.90 2.07 2i0sB1 ARG 236 HB3 0.22 0.02 -0.14 -0.04 1.80 1.85 2i0sB1 ARG 236 HG2 0.07 -0.09 -0.07 -0.04 1.67 1.54 2i0sB1 ARG 236 HG3 0.03 0.10 0.10 -0.04 1.67 1.85 2i0sB1 ARG 236 HD2 0.06 0.04 -0.32 -0.04 3.22 2.97 2i0sB1 ARG 236 HD3 0.21 -0.05 -0.18 -0.04 3.22 3.16 2i0sB1 SER 237 H 0.06 0.32 0.05 -0.55 8.46 8.33 2i0sB1 SER 237 HA -0.13 0.33 1.17 -0.75 4.49 5.10 2i0sB1 SER 237 HB2 -0.04 0.01 0.06 -0.04 3.95 3.94 2i0sB1 SER 237 HB3 -0.12 0.07 0.03 -0.04 3.93 3.87 2i0sB1 PHE 238 H -0.52 0.62 0.40 -0.55 8.34 8.29 2i0sB1 PHE 238 HA -0.13 0.13 0.73 -0.75 4.62 4.60 2i0sB1 PHE 238 HB2 -0.06 0.05 -0.17 -0.04 3.15 2.92 2i0sB1 PHE 238 HB3 -0.05 0.02 -0.23 -0.04 3.06 2.76 2i0sB1 PHE 238 HD2 -0.05 0.04 -0.41 -0.04 7.28 6.83 2i0sB1 PHE 238 HE2 -0.07 -0.01 -0.21 -0.04 7.38 7.05 2i0sB1 PHE 238 HZ -0.07 -0.04 -0.17 -0.04 7.32 7.00 2i0sB1 MET 239 H 0.09 0.73 0.31 -0.55 8.47 9.05 2i0sB1 MET 239 HA -0.04 0.31 1.15 -0.75 4.52 5.18 2i0sB1 MET 239 HB2 0.02 0.02 -0.02 -0.04 2.15 2.13 2i0sB1 MET 239 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 2i0sB1 MET 239 HG2 -0.11 -0.04 -0.21 -0.04 2.63 2.24 2i0sB1 MET 239 HG3 -0.22 -0.03 -0.29 -0.04 2.56 1.98 2i0sB1 MET 239 HE3 -0.07 0.03 -0.16 -0.04 2.10 1.86 2i0sB1 THR 240 H 0.04 0.49 0.36 -0.55 8.28 8.62 2i0sB1 THR 240 HA 0.08 0.29 0.65 -0.75 4.39 4.65 2i0sB1 THR 240 HB 0.13 0.00 -0.13 -0.04 4.32 4.28 2i0sB1 THR 240 HG23 0.07 -0.02 -0.12 -0.04 1.22 1.11 2i0sB1 ILE 241 H 0.08 0.53 0.20 -0.55 8.25 8.51 2i0sB1 ILE 241 HA 0.03 0.13 0.78 -0.75 4.18 4.36 2i0sB1 ILE 241 HB 0.09 0.08 0.19 -0.04 1.89 2.20 2i0sB1 ILE 241 HG12 -0.22 -0.02 -0.13 -0.04 1.49 1.08 2i0sB1 ILE 241 HG13 0.01 -0.06 -0.08 -0.04 1.21 1.05 2i0sB1 ILE 241 HG23 0.10 0.00 -0.14 -0.04 0.93 0.85 2i0sB1 ILE 241 HD13 -0.07 0.03 -0.05 -0.04 0.88 0.74 2i0sB1 CYS 242 H 0.03 0.69 0.35 -0.55 8.50 9.02 2i0sB1 CYS 242 HA 0.05 0.27 1.02 -0.75 4.58 5.16 2i0sB1 CYS 242 HB2 -0.02 -0.08 -0.03 -0.04 2.97 2.80 2i0sB1 CYS 242 HB3 -0.00 -0.01 0.01 -0.04 2.97 2.93 2i0sB1 GLY 243 H -0.00 0.49 0.25 -0.55 8.43 8.62 2i0sB1 GLY 243 HA2 -0.05 0.08 0.40 -0.51 4.01 3.93 2i0sB1 GLY 243 HA3 -0.04 0.08 0.41 -0.51 4.01 3.95 2i0sB1 ASP 244 H -0.08 0.05 -0.38 -0.55 8.40 7.45 2i0sB1 ASP 244 HA -0.13 0.17 0.75 -0.75 4.63 4.67 2i0sB1 ASP 244 HB2 -0.09 0.02 0.11 -0.04 2.71 2.71 2i0sB1 ASP 244 HB3 -0.07 0.03 0.04 -0.04 2.70 2.66 2i0sB1 GLY 245 H -0.25 0.62 -0.17 -0.55 8.43 8.09 2i0sB1 GLY 245 HA2 -1.23 0.05 0.31 -0.51 4.01 2.63 2i0sB1 GLY 245 HA3 -0.77 0.26 0.63 -0.51 4.01 3.61 2i0sB1 GLY 246 H -0.14 -0.02 -0.27 -0.55 8.43 7.44 2i0sB1 GLY 246 HA2 -0.04 0.17 0.85 -0.51 4.01 4.48 2i0sB1 GLY 246 HA3 -0.05 0.14 0.13 -0.51 4.01 3.72 2i0sB1 LEU 247 H 0.01 0.20 0.16 -0.55 8.37 8.19 2i0sB1 LEU 247 HA 0.01 0.37 1.09 -0.75 4.35 5.06 2i0sB1 LEU 247 HB2 0.04 -0.09 0.05 -0.04 1.64 1.60 2i0sB1 LEU 247 HB3 0.03 0.06 -0.05 -0.04 1.64 1.63 2i0sB1 LEU 247 HG 0.03 -0.07 -0.23 -0.04 1.64 1.33 2i0sB1 LEU 247 HD13 0.13 0.00 -0.13 -0.04 0.93 0.89 2i0sB1 LEU 247 HD23 -0.06 0.03 -0.21 -0.04 0.89 0.61 2i0sB1 LEU 248 H 0.01 0.58 0.30 -0.55 8.37 8.72 2i0sB1 LEU 248 HA -0.02 0.23 1.05 -0.75 4.35 4.86 2i0sB1 LEU 248 HB2 -0.00 -0.00 -0.01 -0.04 1.64 1.58 2i0sB1 LEU 248 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 2i0sB1 LEU 248 HG -0.05 -0.02 -0.45 -0.04 1.64 1.07 2i0sB1 LEU 248 HD13 -0.03 0.04 -0.08 -0.04 0.93 0.81 2i0sB1 LEU 248 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 2i0sB1 THR 249 H -0.06 0.74 0.38 -0.55 8.28 8.79 2i0sB1 THR 249 HA -0.15 0.28 1.01 -0.75 4.39 4.77 2i0sB1 THR 249 HB -0.07 -0.08 0.13 -0.04 4.32 4.26 2i0sB1 THR 249 HG23 -0.13 0.01 -0.19 -0.04 1.22 0.87 2i0sB1 ILE 250 H -0.50 0.82 0.40 -0.55 8.25 8.42 2i0sB1 ILE 250 HA -0.26 0.17 1.03 -0.75 4.18 4.37 2i0sB1 ILE 250 HB -1.59 0.02 0.07 -0.04 1.89 0.34 2i0sB1 ILE 250 HG12 -0.24 0.02 -0.40 -0.04 1.49 0.84 2i0sB1 ILE 250 HG13 -0.11 -0.03 -0.15 -0.04 1.21 0.88 2i0sB1 ILE 250 HG23 -0.27 -0.02 -0.20 -0.04 0.93 0.40 2i0sB1 ILE 250 HD13 -0.10 0.01 -0.10 -0.04 0.88 0.65 2i0sB1 ASN 251 H -0.18 0.72 0.32 -0.55 8.53 8.85 2i0sB1 ASN 251 HA -0.16 0.20 1.06 -0.75 4.76 5.11 2i0sB1 ASN 251 HB2 -0.08 -0.13 0.14 -0.04 2.88 2.77 2i0sB1 ASN 251 HB3 -0.07 0.06 0.03 -0.04 2.79 2.77 2i0sB1 ASN 251 HD21 -0.06 0.04 -0.24 -0.04 7.03 6.73 2i0sB1 ASN 251 HD22 -0.07 -0.09 -0.30 -0.04 7.74 7.24 2i0sB1 LEU 252 H -0.09 0.75 0.30 -0.55 8.37 8.79 2i0sB1 LEU 252 HA -0.12 0.08 0.70 -0.75 4.35 4.25 2i0sB1 LEU 252 HB2 -0.13 0.00 0.08 -0.04 1.64 1.55 2i0sB1 LEU 252 HB3 -0.32 -0.04 -0.04 -0.04 1.64 1.20 2i0sB1 LEU 252 HG 0.04 0.04 -0.12 -0.04 1.64 1.56 2i0sB1 LEU 252 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.51 2i0sB1 LEU 252 HD23 -0.05 0.02 -0.36 -0.04 0.89 0.46 2i0sB1 GLY 253 H -0.10 0.60 0.22 -0.55 8.43 8.60 2i0sB1 GLY 253 HA2 -0.02 0.19 0.73 -0.51 4.01 4.41 2i0sB1 GLY 253 HA3 -0.03 0.00 0.36 -0.51 4.01 3.83 2i0sB1 GLU 254 H 0.03 0.19 0.14 -0.55 8.60 8.40 2i0sB1 GLU 254 HA 0.18 0.14 0.34 -0.75 4.29 4.20 2i0sB1 GLU 254 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 2i0sB1 GLU 254 HB3 0.08 0.05 0.06 -0.04 1.99 2.14 2i0sB1 GLU 254 HG2 0.08 0.04 0.03 -0.04 2.34 2.44 2i0sB1 GLU 254 HG3 0.04 -0.01 0.06 -0.04 2.34 2.39 2i0sB1 ASP 255 H 0.02 -0.01 -0.41 -0.55 8.40 7.45 2i0sB1 ASP 255 HA 0.13 0.22 0.72 -0.75 4.63 4.96 2i0sB1 ASP 255 HB2 0.02 0.06 0.10 -0.04 2.71 2.85 2i0sB1 ASP 255 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 2i0sB1 GLY 256 H -0.22 0.51 -0.33 -0.55 8.43 7.85 2i0sB1 GLY 256 HA2 -1.20 0.05 0.21 -0.51 4.01 2.57 2i0sB1 GLY 256 HA3 -0.55 0.09 0.38 -0.51 4.01 3.42 2i0sB1 LYS 257 H -0.13 -0.06 -0.43 -0.55 8.42 7.25 2i0sB1 LYS 257 HA -0.11 0.18 0.70 -0.75 4.32 4.33 2i0sB1 LYS 257 HB2 -0.06 -0.07 -0.08 -0.04 1.87 1.62 2i0sB1 LYS 257 HB3 -0.05 0.06 0.01 -0.04 1.79 1.77 2i0sB1 LYS 257 HG2 -0.06 0.03 -0.10 -0.04 1.46 1.29 2i0sB1 LYS 257 HG3 -0.06 0.04 -0.19 -0.04 1.46 1.21 2i0sB1 LYS 257 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.53 2i0sB1 LYS 257 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 2i0sB1 LYS 257 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 2i0sB1 LYS 257 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2i0sB1 VAL 258 H -0.06 0.13 0.07 -0.55 8.24 7.83 2i0sB1 VAL 258 HA -0.09 0.10 0.41 -0.75 4.13 3.79 2i0sB1 VAL 258 HB -0.05 -0.02 0.11 -0.04 2.12 2.13 2i0sB1 VAL 258 HG13 -0.07 0.01 -0.19 -0.04 0.97 0.68 2i0sB1 VAL 258 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.86 2i0sB1 ALA 259 H -0.08 0.68 0.52 -0.55 8.40 8.97 2i0sB1 ALA 259 HA -0.04 0.09 0.78 -0.75 4.34 4.41 2i0sB1 ALA 259 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 2i0sB1 SER 260 H -0.07 0.44 0.34 -0.55 8.46 8.62 2i0sB1 SER 260 HA -0.04 0.12 0.37 -0.75 4.49 4.18 2i0sB1 SER 260 HB2 -0.04 0.01 0.15 -0.04 3.95 4.04 2i0sB1 SER 260 HB3 -0.03 0.11 -0.02 -0.04 3.93 3.95 2i0sB1 GLN 261 H -0.05 0.31 0.23 -0.55 8.47 8.42 2i0sB1 GLN 261 HA -0.09 0.22 0.71 -0.75 4.36 4.44 2i0sB1 GLN 261 HB2 -0.07 0.14 0.16 -0.04 2.15 2.34 2i0sB1 GLN 261 HB3 -0.08 -0.06 -0.11 -0.04 2.02 1.74 2i0sB1 GLN 261 HG2 -0.04 -0.07 -0.02 -0.04 2.40 2.23 2i0sB1 GLN 261 HG3 -0.04 0.02 -0.25 -0.04 2.39 2.08 2i0sB1 GLN 261 HE21 -0.03 -0.05 -0.08 -0.04 6.97 6.77 2i0sB1 GLN 261 HE22 -0.04 -0.03 -0.19 -0.04 7.69 7.39 2i0sB1 SER 262 H -0.06 0.55 0.38 -0.55 8.46 8.79 2i0sB1 SER 262 HA -0.02 0.11 0.55 -0.75 4.49 4.38 2i0sB1 SER 262 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 2i0sB1 SER 262 HB3 -0.02 0.10 -0.01 -0.04 3.93 3.97 2i0sB1 ARG 263 H -0.01 0.24 0.19 -0.55 8.46 8.32 2i0sB1 ARG 263 HA -0.01 0.26 1.13 -0.75 4.34 4.96 2i0sB1 ARG 263 HB2 -0.02 -0.05 -0.05 -0.04 1.90 1.75 2i0sB1 ARG 263 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 2i0sB1 SER 264 H 0.00 0.58 0.32 -0.55 8.46 8.82 2i0sB1 SER 264 HA 0.02 0.08 0.53 -0.75 4.49 4.36 2i0sB1 SER 264 HB2 0.04 0.03 0.11 -0.04 3.95 4.09 2i0sB1 SER 264 HB3 0.04 -0.04 0.13 -0.04 3.93 4.01 2i0sB1 LYS 265 H 0.02 0.10 0.17 -0.55 8.42 8.15 2i0sB1 LYS 265 HA -0.01 0.09 0.65 -0.75 4.32 4.30 2i0sB1 LYS 265 HB2 0.01 0.00 0.14 -0.04 1.87 1.97 2i0sB1 LYS 265 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 2i0sB1 GLN 266 H -0.03 0.08 0.07 -0.55 8.47 8.04 2i0sB1 GLN 266 HA -0.10 0.00 0.17 -0.75 4.36 3.68 2i0sB1 GLN 266 HB2 -0.08 -0.02 0.07 -0.04 2.15 2.08 2i0sB1 GLN 266 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.92 2i0sB1 GLN 266 HG2 -0.15 -0.03 -0.40 -0.04 2.40 1.78 2i0sB1 GLN 266 HG3 -0.25 0.11 0.05 -0.04 2.39 2.26 2i0sB1 GLN 266 HE21 -0.14 -0.13 0.01 -0.04 6.97 6.67 2i0sB1 GLN 266 HE22 -0.28 0.18 0.07 -0.04 7.69 7.62 2i0sB1 MET 267 H -0.08 0.57 0.29 -0.55 8.47 8.69 2i0sB1 MET 267 HA 0.10 0.09 0.66 -0.75 4.52 4.62 2i0sB1 MET 267 HB2 0.09 -0.07 0.07 -0.04 2.15 2.19 2i0sB1 MET 267 HB3 0.14 0.12 0.16 -0.04 2.03 2.41 2i0sB1 MET 267 HG2 0.10 -0.02 -0.29 -0.04 2.63 2.39 2i0sB1 MET 267 HG3 0.26 0.03 0.03 -0.04 2.56 2.83 2i0sB1 MET 267 HE3 -0.33 0.00 -0.20 -0.04 2.10 1.54 2i0sB1 PHE 268 H -0.32 0.43 0.23 -0.55 8.34 8.12 2i0sB1 PHE 268 HA -0.32 0.19 0.76 -0.75 4.62 4.50 2i0sB1 PHE 268 HB2 -0.73 0.13 -0.07 -0.04 3.15 2.44 2i0sB1 PHE 268 HB3 -1.14 0.02 -0.28 -0.04 3.06 1.62 2i0sB1 PHE 268 HD2 -0.28 0.11 -0.34 -0.04 7.28 6.72 2i0sB1 PHE 268 HE2 -0.21 0.01 -0.13 -0.04 7.38 7.01 2i0sB1 PHE 268 HZ -0.16 0.06 -0.08 -0.04 7.32 7.10 2i0sB1 SER 269 H 0.01 0.20 0.03 -0.55 8.46 8.15 2i0sB1 SER 269 HA -0.20 0.16 0.66 -0.75 4.49 4.35 2i0sB1 SER 269 HB2 -0.02 0.13 0.04 -0.04 3.95 4.06 2i0sB1 SER 269 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 2i0sB1 VAL 270 H -0.30 0.27 0.09 -0.55 8.24 7.74 2i0sB1 VAL 270 HA 0.04 0.08 0.31 -0.75 4.13 3.79 2i0sB1 VAL 270 HB -0.16 -0.04 0.10 -0.04 2.12 1.98 2i0sB1 VAL 270 HG13 -0.08 0.02 -0.07 -0.04 0.97 0.79 2i0sB1 VAL 270 HG23 -0.36 0.09 -0.06 -0.04 0.95 0.58 2i0sB1 LYS 271 H -0.08 0.02 -0.15 -0.55 8.42 7.66 2i0sB1 LYS 271 HA -0.06 0.14 0.47 -0.75 4.32 4.12 2i0sB1 ASP 272 H -0.01 -0.06 -0.26 -0.55 8.40 7.53 2i0sB1 ASP 272 HA 0.03 0.22 0.57 -0.75 4.63 4.70 2i0sB1 ASP 272 HB2 0.02 -0.04 0.00 -0.04 2.71 2.66 2i0sB1 ASP 272 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 2i0sB1 ASP 273 H 0.07 0.47 -0.18 -0.55 8.40 8.22 2i0sB1 ASP 273 HA 0.32 0.11 0.59 -0.75 4.63 4.90 2i0sB1 ASP 273 HB2 0.20 0.02 -0.30 -0.04 2.71 2.58 2i0sB1 ASP 273 HB3 0.22 -0.09 0.10 -0.04 2.70 2.89 2i0sB1 PRO 274 HA 0.01 0.01 0.28 -0.51 4.44 4.24 2i0sB1 PRO 274 HB2 -0.84 0.04 -0.07 -0.04 2.28 1.37 2i0sB1 PRO 274 HB3 -0.35 0.14 0.12 -0.04 2.02 1.89 2i0sB1 PRO 274 HG2 -1.30 -0.10 0.05 -0.04 2.03 0.64 2i0sB1 PRO 274 HG3 -0.68 0.08 0.03 -0.04 2.03 1.42 2i0sB1 PRO 274 HD2 -0.07 0.06 -0.10 -0.04 3.68 3.54 2i0sB1 PRO 274 HD3 -0.09 0.23 -0.28 -0.04 3.65 3.47 2i0sB1 ILE 275 H -0.80 0.10 0.11 -0.55 8.25 7.11 2i0sB1 ILE 275 HA -0.11 0.07 0.91 -0.75 4.18 4.30 2i0sB1 ILE 275 HB -0.17 0.22 -0.07 -0.04 1.89 1.82 2i0sB1 ILE 275 HG12 -2.69 -0.08 -0.06 -0.04 1.49 -1.38 2i0sB1 ILE 275 HG13 -0.72 -0.04 -0.20 -0.04 1.21 0.21 2i0sB1 ILE 275 HG23 -0.48 -0.01 -0.26 -0.04 0.93 0.14 2i0sB1 ILE 275 HD13 -0.80 0.03 -0.18 -0.04 0.88 -0.11 2i0sB1 PHE 276 H 0.34 0.60 0.30 -0.55 8.34 9.03 2i0sB1 PHE 276 HA 0.09 0.05 0.65 -0.75 4.62 4.65 2i0sB1 PHE 276 HB2 0.08 0.04 0.13 -0.04 3.15 3.35 2i0sB1 PHE 276 HB3 0.10 -0.09 0.07 -0.04 3.06 3.11 2i0sB1 PHE 276 HD2 0.05 0.05 -0.13 -0.04 7.28 7.21 2i0sB1 PHE 276 HE2 -0.11 0.19 -0.14 -0.04 7.38 7.28 2i0sB1 PHE 276 HZ -0.23 0.15 -0.05 -0.04 7.32 7.15 2i0sB1 ILE 277 H 0.14 0.12 0.14 -0.55 8.25 8.10 2i0sB1 ILE 277 HA 0.11 0.15 0.27 -0.75 4.18 3.95 2i0sB1 ILE 277 HB 0.11 0.01 0.02 -0.04 1.89 2.00 2i0sB1 ILE 277 HG12 -0.19 0.01 0.08 -0.04 1.49 1.35 2i0sB1 ILE 277 HG13 0.05 0.00 -0.10 -0.04 1.21 1.12 2i0sB1 ILE 277 HG23 0.11 0.01 -0.02 -0.04 0.93 0.99 2i0sB1 ILE 277 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 2i0sB1 ALA 278 H 0.28 0.01 -0.20 -0.55 8.40 7.95 2i0sB1 ALA 278 HA 0.20 0.04 0.39 -0.75 4.34 4.21 2i0sB1 ALA 278 HB3 0.19 0.02 0.19 -0.04 1.41 1.77 2i0sB1 PRO 279 HA -0.50 0.25 0.66 -0.51 4.44 4.34 2i0sB1 PRO 279 HB2 -0.15 -0.05 -0.15 -0.04 2.28 1.89 2i0sB1 PRO 279 HB3 -0.19 0.03 0.01 -0.04 2.02 1.84 2i0sB1 PRO 279 HG2 0.03 -0.03 0.13 -0.04 2.03 2.13 2i0sB1 PRO 279 HG3 0.08 0.05 0.10 -0.04 2.03 2.22 2i0sB1 PRO 279 HD2 0.11 -0.05 0.29 -0.04 3.68 4.00 2i0sB1 PRO 279 HD3 0.19 0.29 0.28 -0.04 3.65 4.37 2i0sB1 ALA 280 H -0.24 0.87 0.29 -0.55 8.40 8.78 2i0sB1 ALA 280 HA 0.01 0.07 0.65 -0.75 4.34 4.31 2i0sB1 ALA 280 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.35 2i0sB1 LEU 281 H 0.03 0.20 0.02 -0.55 8.37 8.07 2i0sB1 LEU 281 HA 0.04 0.07 0.52 -0.75 4.35 4.23 2i0sB1 LEU 281 HB2 0.03 -0.02 0.00 -0.04 1.64 1.61 2i0sB1 LEU 281 HB3 0.05 -0.04 0.17 -0.04 1.64 1.79 2i0sB1 LEU 281 HG 0.12 0.12 -0.15 -0.04 1.64 1.69 2i0sB1 LEU 281 HD13 0.20 0.01 -0.00 -0.04 0.93 1.09 2i0sB1 LEU 281 HD23 0.07 0.01 0.04 -0.04 0.89 0.97 2i0sB1 ASP 282 H 0.06 0.72 0.48 -0.55 8.40 9.11 2i0sB1 ASP 282 HA 0.04 0.13 0.84 -0.75 4.63 4.88 2i0sB1 ASP 282 HB2 0.08 0.05 0.04 -0.04 2.71 2.85 2i0sB1 ASP 282 HB3 -0.04 -0.23 0.14 -0.04 2.70 2.52 2i0sB1 LYS 283 H -0.00 0.12 0.16 -0.55 8.42 8.15 2i0sB1 LYS 283 HA 0.08 0.16 0.43 -0.75 4.32 4.23 2i0sB1 LYS 283 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2i0sB1 LYS 283 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2i0sB1 LYS 283 HG2 0.04 -0.04 -0.18 -0.04 1.46 1.23 2i0sB1 LYS 283 HG3 0.05 0.10 -0.06 -0.04 1.46 1.50 2i0sB1 LYS 283 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2i0sB1 LYS 283 HD3 0.01 -0.07 -0.04 -0.04 1.68 1.54 2i0sB1 LYS 283 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.91 2i0sB1 LYS 283 HE3 0.03 0.18 -0.01 -0.04 2.99 3.15 2i0sB1 ASP 284 H -0.16 -0.04 -0.15 -0.55 8.40 7.51 2i0sB1 ASP 284 HA -0.57 0.26 0.75 -0.75 4.63 4.31 2i0sB1 ASP 284 HB2 -0.23 -0.03 0.03 -0.04 2.71 2.44 2i0sB1 ASP 284 HB3 -0.11 0.09 -0.19 -0.04 2.70 2.45 2i0sB1 LYS 285 H -0.35 0.20 -0.05 -0.55 8.42 7.67 2i0sB1 LYS 285 HA -0.59 0.18 0.69 -0.75 4.32 3.84 2i0sB1 LYS 285 HB2 -0.22 0.11 0.09 -0.04 1.87 1.81 2i0sB1 LYS 285 HB3 -0.26 -0.01 -0.10 -0.04 1.79 1.38 2i0sB1 LYS 285 HG2 -0.10 -0.15 -0.08 -0.04 1.46 1.09 2i0sB1 LYS 285 HG3 -0.28 0.05 -0.26 -0.04 1.46 0.93 2i0sB1 LYS 285 HD2 0.09 0.03 -0.12 -0.04 1.69 1.65 2i0sB1 LYS 285 HD3 -0.08 0.03 -0.12 -0.04 1.68 1.47 2i0sB1 LYS 285 HE2 -0.09 -0.03 -0.13 -0.04 2.99 2.70 2i0sB1 LYS 285 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2i0sB1 ALA 286 H 0.01 0.63 0.36 -0.55 8.40 8.86 2i0sB1 ALA 286 HA -0.08 0.20 0.87 -0.75 4.34 4.59 2i0sB1 ALA 286 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2i0sB1 HIS 287 H -0.09 0.59 0.30 -0.55 8.41 8.66 2i0sB1 HIS 287 HA 0.06 0.33 1.15 -0.75 4.63 5.42 2i0sB1 HIS 287 HB2 -0.04 -0.06 0.06 -0.04 3.26 3.19 2i0sB1 HIS 287 HB3 0.04 0.05 0.07 -0.04 3.20 3.32 2i0sB1 HIS 287 HD2 0.01 0.17 -0.05 -0.04 6.97 7.06 2i0sB1 HIS 287 HE1 0.12 0.02 -0.13 -0.04 7.75 7.72 2i0sB1 PHE 288 H 0.28 0.67 0.37 -0.55 8.34 9.11 2i0sB1 PHE 288 HA 0.08 0.20 0.81 -0.75 4.62 4.96 2i0sB1 PHE 288 HB2 0.06 -0.10 -0.03 -0.04 3.15 3.03 2i0sB1 PHE 288 HB3 -0.00 0.17 -0.03 -0.04 3.06 3.16 2i0sB1 PHE 288 HD2 0.07 0.13 -0.32 -0.04 7.28 7.11 2i0sB1 PHE 288 HE2 0.08 0.06 -0.21 -0.04 7.38 7.26 2i0sB1 PHE 288 HZ 0.07 -0.03 -0.18 -0.04 7.32 7.15 2i0sB1 VAL 289 H 0.16 0.21 0.17 -0.55 8.24 8.23 2i0sB1 VAL 289 HA 0.04 0.38 1.20 -0.75 4.13 5.00 2i0sB1 VAL 289 HB -0.03 0.03 0.11 -0.04 2.12 2.20 2i0sB1 VAL 289 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 2i0sB1 VAL 289 HG23 -0.09 0.00 -0.06 -0.04 0.95 0.76 2i0sB1 SER 290 H 0.12 0.44 0.30 -0.55 8.46 8.78 2i0sB1 SER 290 HA 0.17 0.20 1.09 -0.75 4.49 5.20 2i0sB1 SER 290 HB2 0.13 0.25 -0.19 -0.04 3.95 4.09 2i0sB1 SER 290 HB3 0.30 0.06 -0.13 -0.04 3.93 4.12 2i0sB1 TYR 291 H 0.07 0.76 0.21 -0.55 8.29 8.78 2i0sB1 TYR 291 HA -0.05 0.12 0.38 -0.75 4.56 4.26 2i0sB1 TYR 291 HB2 -0.69 0.02 0.08 -0.04 3.06 2.43 2i0sB1 TYR 291 HB3 -0.72 -0.02 -0.03 -0.04 2.98 2.17 2i0sB1 TYR 291 HD2 -0.63 -0.03 -0.06 -0.04 7.15 6.39 2i0sB1 TYR 291 HE2 -0.94 -0.02 -0.10 -0.04 6.85 5.76 2i0sB1 TYR 292 H 0.06 -0.01 -0.37 -0.55 8.29 7.42 2i0sB1 TYR 292 HA 0.06 0.26 0.78 -0.75 4.56 4.91 2i0sB1 TYR 292 HB2 0.07 -0.06 0.01 -0.04 3.06 3.04 2i0sB1 TYR 292 HB3 0.05 0.03 0.12 -0.04 2.98 3.14 2i0sB1 TYR 292 HD2 0.05 0.01 -0.01 -0.04 7.15 7.16 2i0sB1 TYR 292 HE2 0.01 0.04 -0.11 -0.04 6.85 6.74 2i0sB1 GLY 293 H 0.11 0.46 -0.21 -0.55 8.43 8.24 2i0sB1 GLY 293 HA2 -0.01 0.09 0.30 -0.51 4.01 3.88 2i0sB1 GLY 293 HA3 0.04 0.15 0.45 -0.51 4.01 4.14 2i0sB1 ASN 294 H 0.09 -0.05 -0.05 -0.55 8.53 7.97 2i0sB1 ASN 294 HA -0.16 0.21 0.94 -0.75 4.76 5.00 2i0sB1 ASN 294 HB2 0.12 -0.06 -0.02 -0.04 2.88 2.88 2i0sB1 ASN 294 HB3 -0.25 0.02 0.03 -0.04 2.79 2.55 2i0sB1 ASN 294 HD21 0.10 0.04 -0.09 -0.04 7.03 7.04 2i0sB1 ASN 294 HD22 0.19 -0.02 -0.08 -0.04 7.74 7.79 2i0sB1 VAL 295 H -0.59 0.61 0.42 -0.55 8.24 8.12 2i0sB1 VAL 295 HA -0.24 0.36 1.18 -0.75 4.13 4.67 2i0sB1 VAL 295 HB -2.30 -0.07 0.07 -0.04 2.12 -0.23 2i0sB1 VAL 295 HG13 -0.20 0.01 -0.13 -0.04 0.97 0.60 2i0sB1 VAL 295 HG23 -1.13 0.01 -0.24 -0.04 0.95 -0.46 2i0sB1 TYR 296 H 0.19 0.73 0.40 -0.55 8.29 9.06 2i0sB1 TYR 296 HA 0.12 0.18 1.07 -0.75 4.56 5.17 2i0sB1 TYR 296 HB2 0.13 -0.05 -0.00 -0.04 3.06 3.09 2i0sB1 TYR 296 HB3 0.15 0.09 0.05 -0.04 2.98 3.23 2i0sB1 TYR 296 HD2 0.07 0.12 -0.25 -0.04 7.15 7.05 2i0sB1 TYR 296 HE2 0.08 0.05 -0.22 -0.04 6.85 6.72 2i0sB1 SER 297 H 0.29 0.65 0.36 -0.55 8.46 9.21 2i0sB1 SER 297 HA 0.21 0.31 1.09 -0.75 4.49 5.35 2i0sB1 SER 297 HB2 0.29 -0.03 -0.21 -0.04 3.95 3.95 2i0sB1 SER 297 HB3 0.13 -0.06 -0.06 -0.04 3.93 3.91 2i0sB1 ALA 298 H 0.15 0.73 0.33 -0.55 8.40 9.06 2i0sB1 ALA 298 HA 0.17 0.22 0.84 -0.75 4.34 4.81 2i0sB1 ALA 298 HB3 0.30 -0.01 -0.00 -0.04 1.41 1.65 2i0sB1 ASP 299 H 0.09 0.88 0.30 -0.55 8.40 9.12 2i0sB1 ASP 299 HA -0.15 0.13 1.06 -0.75 4.63 4.92 2i0sB1 ASP 299 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 2i0sB1 ASP 299 HB3 0.02 -0.00 0.26 -0.04 2.70 2.93 2i0sB1 PHE 300 H -0.62 0.64 0.20 -0.55 8.34 8.00 2i0sB1 PHE 300 HA 0.02 0.15 0.70 -0.75 4.62 4.73 2i0sB1 PHE 300 HB2 0.02 0.04 0.02 -0.04 3.15 3.19 2i0sB1 PHE 300 HB3 0.03 -0.07 -0.20 -0.04 3.06 2.78 2i0sB1 PHE 300 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.07 2i0sB1 PHE 300 HE2 0.03 0.02 -0.18 -0.04 7.38 7.21 2i0sB1 PHE 300 HZ 0.02 0.22 -0.20 -0.04 7.32 7.32 2i0sB1 SER 301 H -0.10 0.04 -0.14 -0.55 8.46 7.72 2i0sB1 SER 301 HA -0.04 0.11 0.55 -0.75 4.49 4.36 2i0sB1 SER 301 HB2 -0.04 0.01 0.03 -0.04 3.95 3.91 2i0sB1 SER 301 HB3 -0.11 -0.01 0.08 -0.04 3.93 3.86 2i0sB1 GLY 302 H 0.03 0.03 -0.24 -0.55 8.43 7.69 2i0sB1 GLY 302 HA2 0.02 0.16 0.57 -0.51 4.01 4.25 2i0sB1 GLY 302 HA3 0.02 -0.04 0.26 -0.51 4.01 3.74 2i0sB1 ASP 303 H 0.02 0.08 0.09 -0.55 8.40 8.04 2i0sB1 ASP 303 HA 0.02 0.09 0.27 -0.75 4.63 4.27 2i0sB1 ASP 303 HB2 0.02 -0.05 0.11 -0.04 2.71 2.74 2i0sB1 ASP 303 HB3 0.01 0.01 -0.04 -0.04 2.70 2.65 2i0sB1 GLU 304 H 0.03 0.07 -0.16 -0.55 8.60 7.99 2i0sB1 GLU 304 HA 0.03 0.18 0.77 -0.75 4.29 4.52 2i0sB1 VAL 305 H 0.05 0.08 0.03 -0.55 8.24 7.84 2i0sB1 VAL 305 HA 0.12 0.28 0.39 -0.75 4.13 4.17 2i0sB1 VAL 305 HB 0.06 -0.08 0.04 -0.04 2.12 2.11 2i0sB1 VAL 305 HG13 0.14 -0.01 -0.29 -0.04 0.97 0.77 2i0sB1 VAL 305 HG23 0.10 0.00 -0.13 -0.04 0.95 0.88 2i0sB1 LYS 306 H 0.08 0.60 0.39 -0.55 8.42 8.94 2i0sB1 LYS 306 HA 0.05 0.11 0.92 -0.75 4.32 4.65 2i0sB1 LYS 306 HB2 0.04 -0.04 0.22 -0.04 1.87 2.05 2i0sB1 LYS 306 HB3 0.05 0.05 0.04 -0.04 1.79 1.89 2i0sB1 LYS 306 HG2 0.04 0.02 -0.01 -0.04 1.46 1.46 2i0sB1 LYS 306 HG3 0.04 0.08 -0.04 -0.04 1.46 1.49 2i0sB1 LYS 306 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2i0sB1 LYS 306 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2i0sB1 LYS 306 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2i0sB1 LYS 306 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2i0sB1 VAL 307 H 0.07 0.16 0.19 -0.55 8.24 8.12 2i0sB1 VAL 307 HA 0.13 0.32 1.12 -0.75 4.13 4.94 2i0sB1 VAL 307 HB 0.14 0.08 0.13 -0.04 2.12 2.44 2i0sB1 VAL 307 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.88 2i0sB1 VAL 307 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 2i0sB1 ASP 308 H 0.19 0.58 0.46 -0.55 8.40 9.08 2i0sB1 ASP 308 HA 0.15 0.17 0.55 -0.75 4.63 4.74 2i0sB1 ASP 308 HB2 0.12 -0.07 0.17 -0.04 2.71 2.89 2i0sB1 ASP 308 HB3 0.10 0.09 -0.12 -0.04 2.70 2.73 2i0sB1 GLY 309 H 0.13 0.13 0.17 -0.55 8.43 8.32 2i0sB1 GLY 309 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 2i0sB1 GLY 309 HA3 -0.18 0.18 0.96 -0.51 4.01 4.46 2i0sB1 PRO 310 HA -0.66 0.35 0.52 -0.51 4.44 4.13 2i0sB1 PRO 310 HB2 -0.18 -0.01 -0.08 -0.04 2.28 1.96 2i0sB1 PRO 310 HB3 -0.56 0.01 0.02 -0.04 2.02 1.44 2i0sB1 PRO 310 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2i0sB1 PRO 310 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 2i0sB1 PRO 310 HD2 0.06 0.06 0.26 -0.04 3.68 4.02 2i0sB1 PRO 310 HD3 0.17 0.12 0.30 -0.04 3.65 4.19 2i0sB1 TRP 311 H -0.28 0.47 0.38 -0.55 7.97 7.99 2i0sB1 TRP 311 HA -0.04 0.17 0.36 -0.75 4.62 4.36 2i0sB1 TRP 311 HB2 -0.01 0.06 0.13 -0.04 3.23 3.37 2i0sB1 TRP 311 HB3 -0.02 0.03 0.18 -0.04 3.23 3.38 2i0sB1 TRP 311 HD1 -0.00 -0.04 -0.07 -0.04 7.22 7.07 2i0sB1 TRP 311 HE1 0.06 -0.01 -0.14 -0.04 10.20 10.08 2i0sB1 TRP 311 HE3 0.00 0.26 -0.27 -0.04 7.59 7.53 2i0sB1 TRP 311 HZ2 -0.09 -0.03 -0.11 -0.04 7.44 7.17 2i0sB1 TRP 311 HZ3 -0.00 0.06 -0.28 -0.04 7.13 6.87 2i0sB1 TRP 311 HH2 -0.05 -0.06 -0.27 -0.04 7.19 6.76 2i0sB1 SER 312 H 0.28 0.18 0.13 -0.55 8.46 8.51 2i0sB1 SER 312 HA -0.03 0.15 0.77 -0.75 4.49 4.62 2i0sB1 SER 312 HB2 0.09 -0.01 0.05 -0.04 3.95 4.03 2i0sB1 SER 312 HB3 0.14 0.07 0.14 -0.04 3.93 4.25 2i0sB1 LEU 313 H -0.05 0.80 0.37 -0.55 8.37 8.95 2i0sB1 LEU 313 HA 0.20 0.07 0.53 -0.75 4.35 4.40 2i0sB1 LEU 313 HB2 0.06 0.10 0.06 -0.04 1.64 1.81 2i0sB1 LEU 313 HB3 0.24 -0.08 -0.02 -0.04 1.64 1.74 2i0sB1 LEU 313 HG -0.25 0.05 -0.15 -0.04 1.64 1.24 2i0sB1 LEU 313 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.64 2i0sB1 LEU 313 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.53 2i0sB1 LEU 314 H 0.16 0.07 -0.36 -0.55 8.37 7.68 2i0sB1 LEU 314 HA 0.29 0.07 0.50 -0.75 4.35 4.45 2i0sB1 LEU 314 HB2 0.14 -0.02 0.02 -0.04 1.64 1.75 2i0sB1 LEU 314 HB3 0.20 -0.05 -0.06 -0.04 1.64 1.68 2i0sB1 LEU 314 HG 0.14 -0.03 0.01 -0.04 1.64 1.71 2i0sB1 LEU 314 HD13 0.14 0.03 -0.03 -0.04 0.93 1.03 2i0sB1 LEU 314 HD23 0.27 0.00 -0.27 -0.04 0.89 0.86 2i0sB1 ASN 315 H 0.05 0.07 0.17 -0.55 8.53 8.28 2i0sB1 ASN 315 HA 0.05 0.28 0.79 -0.75 4.76 5.13 2i0sB1 ASN 315 HB2 -0.01 -0.05 0.22 -0.04 2.88 3.01 2i0sB1 ASN 315 HB3 -0.02 0.15 0.12 -0.04 2.79 3.00 2i0sB1 ASN 315 HD21 -0.16 0.04 0.02 -0.04 7.03 6.89 2i0sB1 ASN 315 HD22 -0.12 0.11 0.05 -0.04 7.74 7.74 2i0sB1 ASP 316 H 0.03 0.20 0.15 -0.55 8.40 8.24 2i0sB1 ASP 316 HA 0.06 0.14 0.36 -0.75 4.63 4.44 2i0sB1 ASP 316 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 2i0sB1 ASP 316 HB3 0.04 0.06 -0.06 -0.04 2.70 2.69 2i0sB1 GLU 317 H 0.03 0.07 -0.11 -0.55 8.60 8.05 2i0sB1 GLU 317 HA 0.07 0.13 0.46 -0.75 4.29 4.19 2i0sB1 GLU 317 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 2i0sB1 GLU 317 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.94 2i0sB1 GLU 317 HG2 0.08 0.03 -0.20 -0.04 2.34 2.22 2i0sB1 GLU 317 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 2i0sB1 ASP 318 H 0.07 -0.01 -0.27 -0.55 8.40 7.64 2i0sB1 ASP 318 HA 0.34 0.07 0.35 -0.75 4.63 4.64 2i0sB1 ASP 318 HB2 0.19 0.11 0.14 -0.04 2.71 3.11 2i0sB1 ASP 318 HB3 0.43 0.11 -0.03 -0.04 2.70 3.17 2i0sB1 LYS 319 H 0.15 0.55 -0.15 -0.55 8.42 8.42 2i0sB1 LYS 319 HA 0.17 0.09 0.42 -0.75 4.32 4.25 2i0sB1 LYS 319 HB2 0.09 0.04 0.10 -0.04 1.87 2.06 2i0sB1 LYS 319 HB3 0.09 -0.00 -0.00 -0.04 1.79 1.83 2i0sB1 LYS 319 HG2 0.11 0.04 -0.02 -0.04 1.46 1.55 2i0sB1 LYS 319 HG3 0.12 0.09 -0.10 -0.04 1.46 1.53 2i0sB1 LYS 319 HD2 0.07 -0.09 -0.16 -0.04 1.69 1.47 2i0sB1 LYS 319 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 2i0sB1 LYS 319 HE2 0.08 -0.00 -0.04 -0.04 2.99 2.99 2i0sB1 LYS 319 HE3 0.09 0.19 -0.17 -0.04 2.99 3.06 2i0sB1 ALA 320 H 0.12 0.48 -0.20 -0.55 8.40 8.25 2i0sB1 ALA 320 HA 0.07 0.03 0.45 -0.75 4.34 4.15 2i0sB1 ALA 320 HB3 0.08 0.00 0.12 -0.04 1.41 1.57 2i0sB1 LYS 321 H 0.23 0.33 -0.34 -0.55 8.42 8.08 2i0sB1 LYS 321 HA 0.06 0.15 0.79 -0.75 4.32 4.56 2i0sB1 LYS 321 HB2 0.50 0.04 0.08 -0.04 1.87 2.45 2i0sB1 LYS 321 HB3 0.05 -0.08 0.17 -0.04 1.79 1.89 2i0sB1 LYS 321 HG2 0.15 -0.03 0.00 -0.04 1.46 1.55 2i0sB1 LYS 321 HG3 0.16 -0.02 -0.12 -0.04 1.46 1.43 2i0sB1 LYS 321 HD2 0.32 0.13 -0.09 -0.04 1.69 2.01 2i0sB1 LYS 321 HD3 0.54 -0.04 -0.04 -0.04 1.68 2.11 2i0sB1 LYS 321 HE2 0.18 -0.01 -0.03 -0.04 2.99 3.09 2i0sB1 LYS 321 HE3 0.14 -0.00 -0.03 -0.04 2.99 3.05 2i0sB1 ASN 322 H 0.12 0.42 -0.35 -0.55 8.53 8.18 2i0sB1 ASN 322 HA 0.07 0.12 0.32 -0.75 4.76 4.52 2i0sB1 ASN 322 HB2 -0.04 -0.04 -0.19 -0.04 2.88 2.56 2i0sB1 ASN 322 HB3 -0.02 0.05 0.22 -0.04 2.79 3.00 2i0sB1 ASN 322 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 2i0sB1 ASN 322 HD22 0.01 -0.05 -0.16 -0.04 7.74 7.49 2i0sB1 TRP 323 H 0.37 0.32 -0.12 -0.55 7.97 8.00 2i0sB1 TRP 323 HA -0.12 0.25 0.58 -0.75 4.62 4.58 2i0sB1 TRP 323 HB2 0.15 -0.10 -0.02 -0.04 3.23 3.23 2i0sB1 TRP 323 HB3 -0.27 0.01 -0.17 -0.04 3.23 2.76 2i0sB1 TRP 323 HD1 0.17 0.11 0.04 -0.04 7.22 7.50 2i0sB1 TRP 323 HE1 0.15 -0.02 -0.06 -0.04 10.20 10.23 2i0sB1 TRP 323 HE3 -0.32 0.07 -0.33 -0.04 7.59 6.97 2i0sB1 TRP 323 HZ2 0.17 -0.01 -0.08 -0.04 7.44 7.47 2i0sB1 TRP 323 HZ3 0.05 0.05 -0.36 -0.04 7.13 6.82 2i0sB1 TRP 323 HH2 0.19 -0.00 -0.15 -0.04 7.19 7.18 2i0sB1 VAL 324 H -0.32 0.65 0.39 -0.55 8.24 8.41 2i0sB1 VAL 324 HA -0.09 0.05 0.51 -0.75 4.13 3.85 2i0sB1 VAL 324 HB -0.07 0.18 0.10 -0.04 2.12 2.29 2i0sB1 VAL 324 HG13 0.02 -0.02 -0.32 -0.04 0.97 0.61 2i0sB1 VAL 324 HG23 -0.36 0.02 -0.07 -0.04 0.95 0.50 2i0sB1 PRO 325 HA -0.19 0.28 0.80 -0.51 4.44 4.82 2i0sB1 PRO 325 HB2 -0.40 -0.01 -0.07 -0.04 2.28 1.76 2i0sB1 PRO 325 HB3 -0.33 0.03 0.08 -0.04 2.02 1.76 2i0sB1 PRO 325 HG2 -0.00 0.07 0.07 -0.04 2.03 2.12 2i0sB1 PRO 325 HG3 -0.15 -0.02 0.00 -0.04 2.03 1.82 2i0sB1 PRO 325 HD2 0.05 0.19 0.14 -0.04 3.68 4.02 2i0sB1 PRO 325 HD3 -0.05 0.01 0.11 -0.04 3.65 3.68 2i0sB1 GLY 326 H -0.03 0.55 0.20 -0.55 8.43 8.60 2i0sB1 GLY 326 HA2 0.09 0.22 0.35 -0.51 4.01 4.15 2i0sB1 GLY 326 HA3 0.21 0.06 0.34 -0.51 4.01 4.10 2i0sB1 GLY 327 H -0.01 0.56 0.38 -0.55 8.43 8.81 2i0sB1 GLY 327 HA2 0.00 0.04 0.21 -0.51 4.01 3.76 2i0sB1 GLY 327 HA3 0.11 0.16 0.83 -0.51 4.01 4.61 2i0sB1 TYR 328 H 0.26 0.68 0.18 -0.55 8.29 8.85 2i0sB1 TYR 328 HA 0.25 0.14 0.91 -0.75 4.56 5.11 2i0sB1 TYR 328 HB2 -0.07 0.02 0.15 -0.04 3.06 3.12 2i0sB1 TYR 328 HB3 -0.35 -0.03 0.09 -0.04 2.98 2.64 2i0sB1 TYR 328 HD2 -0.17 -0.01 -0.04 -0.04 7.15 6.89 2i0sB1 TYR 328 HE2 -0.02 0.05 -0.02 -0.04 6.85 6.83 2i0sB1 ASN 329 H 0.18 0.21 0.22 -0.55 8.53 8.60 2i0sB1 ASN 329 HA 0.22 0.05 0.89 -0.75 4.76 5.16 2i0sB1 ASN 329 HB2 0.11 -0.04 0.50 -0.04 2.88 3.40 2i0sB1 ASN 329 HB3 0.11 0.15 0.43 -0.04 2.79 3.44 2i0sB1 ASN 329 HD21 0.01 0.36 0.34 -0.04 7.03 7.70 2i0sB1 ASN 329 HD22 0.01 0.28 0.41 -0.04 7.74 8.40 2i0sB1 LEU 330 H 0.10 0.30 -0.03 -0.55 8.37 8.20 2i0sB1 LEU 330 HA 0.17 0.13 0.11 -0.75 4.35 4.01 2i0sB1 LEU 330 HB2 0.12 0.13 -0.02 -0.04 1.64 1.84 2i0sB1 LEU 330 HB3 0.03 -0.06 -0.33 -0.04 1.64 1.23 2i0sB1 LEU 330 HG -0.30 -0.05 -0.25 -0.04 1.64 1.00 2i0sB1 LEU 330 HD13 -0.98 0.04 -0.22 -0.04 0.93 -0.27 2i0sB1 LEU 330 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.66 2i0sB1 VAL 331 H -0.03 0.12 -0.11 -0.55 8.24 7.67 2i0sB1 VAL 331 HA -0.18 0.39 1.06 -0.75 4.13 4.64 2i0sB1 VAL 331 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 2i0sB1 VAL 331 HG13 -0.12 -0.04 -0.14 -0.04 0.97 0.63 2i0sB1 VAL 331 HG23 -0.01 -0.00 -0.35 -0.04 0.95 0.54 2i0sB1 GLY 332 H 0.01 0.51 0.37 -0.55 8.43 8.77 2i0sB1 GLY 332 HA2 0.03 0.15 0.68 -0.51 4.01 4.35 2i0sB1 GLY 332 HA3 0.02 0.01 0.26 -0.51 4.01 3.78 2i0sB1 LEU 333 H 0.07 0.25 0.20 -0.55 8.37 8.35 2i0sB1 LEU 333 HA 0.17 0.32 1.00 -0.75 4.35 5.08 2i0sB1 LEU 333 HB2 0.09 -0.10 -0.32 -0.04 1.64 1.26 2i0sB1 LEU 333 HB3 0.07 0.11 -0.15 -0.04 1.64 1.64 2i0sB1 LEU 333 HG 0.08 -0.00 -0.54 -0.04 1.64 1.14 2i0sB1 LEU 333 HD13 0.02 0.04 -0.31 -0.04 0.93 0.63 2i0sB1 LEU 333 HD23 0.12 0.02 -0.36 -0.04 0.89 0.64 2i0sB1 HIS 334 H 0.32 0.84 0.16 -0.55 8.41 9.19 2i0sB1 HIS 334 HA 0.04 0.09 0.78 -0.75 4.63 4.79 2i0sB1 HIS 334 HB2 0.20 0.08 0.00 -0.04 3.26 3.51 2i0sB1 HIS 334 HB3 0.19 -0.07 0.19 -0.04 3.20 3.46 2i0sB1 HIS 334 HD2 -0.02 0.01 -0.03 -0.04 6.97 6.89 2i0sB1 HIS 334 HE1 0.02 0.07 -0.06 -0.04 7.75 7.74 2i0sB1 ARG 335 H -0.17 0.24 0.10 -0.55 8.46 8.08 2i0sB1 ARG 335 HA -0.01 0.07 0.15 -0.75 4.34 3.79 2i0sB1 ARG 335 HB2 -0.10 0.01 0.14 -0.04 1.90 1.91 2i0sB1 ARG 335 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 2i0sB1 ARG 335 HG2 0.01 -0.00 0.07 -0.04 1.67 1.71 2i0sB1 ARG 335 HG3 -0.03 0.07 0.11 -0.04 1.67 1.78 2i0sB1 ARG 335 HD2 -0.02 0.02 0.07 -0.04 3.22 3.24 2i0sB1 ARG 335 HD3 0.00 -0.19 0.07 -0.04 3.22 3.06 2i0sB1 ALA 336 H -0.42 0.09 -0.07 -0.55 8.40 7.45 2i0sB1 ALA 336 HA -0.05 0.11 0.36 -0.75 4.34 4.00 2i0sB1 ALA 336 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 2i0sB1 SER 337 H 0.13 0.08 -0.31 -0.55 8.46 7.81 2i0sB1 SER 337 HA 0.07 0.21 0.78 -0.75 4.49 4.80 2i0sB1 SER 337 HB2 0.09 0.01 0.03 -0.04 3.95 4.04 2i0sB1 SER 337 HB3 0.24 0.04 -0.04 -0.04 3.93 4.14 2i0sB1 GLY 338 H 0.06 0.31 -0.12 -0.55 8.43 8.14 2i0sB1 GLY 338 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 2i0sB1 GLY 338 HA3 0.01 0.01 0.55 -0.51 4.01 4.07 2i0sB1 ARG 339 H 0.13 0.06 -0.20 -0.55 8.46 7.89 2i0sB1 ARG 339 HA -0.08 0.27 0.73 -0.75 4.34 4.51 2i0sB1 ARG 339 HB2 0.12 -0.08 0.05 -0.04 1.90 1.96 2i0sB1 ARG 339 HB3 -0.35 0.05 -0.11 -0.04 1.80 1.35 2i0sB1 ARG 339 HG2 -0.08 -0.01 -0.17 -0.04 1.67 1.38 2i0sB1 ARG 339 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.47 2i0sB1 ARG 339 HD2 -0.12 0.06 -0.12 -0.04 3.22 3.01 2i0sB1 ARG 339 HD3 -0.05 -0.05 -0.12 -0.04 3.22 2.96 2i0sB1 MET 340 H -0.14 0.73 0.42 -0.55 8.47 8.93 2i0sB1 MET 340 HA 0.03 0.25 1.08 -0.75 4.52 5.13 2i0sB1 MET 340 HB2 -0.08 -0.02 -0.01 -0.04 2.15 2.00 2i0sB1 MET 340 HB3 -0.04 -0.07 0.07 -0.04 2.03 1.96 2i0sB1 MET 340 HG2 -0.05 0.04 -0.30 -0.04 2.63 2.29 2i0sB1 MET 340 HG3 -0.01 0.09 0.05 -0.04 2.56 2.65 2i0sB1 MET 340 HE3 -0.08 -0.00 -0.19 -0.04 2.10 1.78 2i0sB1 TYR 341 H 0.16 0.62 0.34 -0.55 8.29 8.87 2i0sB1 TYR 341 HA -0.05 0.34 0.88 -0.75 4.56 4.98 2i0sB1 TYR 341 HB2 -0.12 -0.09 0.01 -0.04 3.06 2.83 2i0sB1 TYR 341 HB3 -0.16 0.03 -0.10 -0.04 2.98 2.71 2i0sB1 TYR 341 HD2 -0.06 0.04 -0.24 -0.04 7.15 6.86 2i0sB1 TYR 341 HE2 -0.01 0.01 -0.17 -0.04 6.85 6.64 2i0sB1 VAL 342 H -0.04 0.52 0.31 -0.55 8.24 8.48 2i0sB1 VAL 342 HA -0.23 0.31 1.02 -0.75 4.13 4.47 2i0sB1 VAL 342 HB -0.11 -0.07 -0.05 -0.04 2.12 1.85 2i0sB1 VAL 342 HG13 -0.19 0.05 -0.09 -0.04 0.97 0.69 2i0sB1 VAL 342 HG23 -0.08 0.01 -0.36 -0.04 0.95 0.47 2i0sB1 PHE 343 H -0.27 0.49 0.27 -0.55 8.34 8.27 2i0sB1 PHE 343 HA -0.04 0.13 0.96 -0.75 4.62 4.90 2i0sB1 PHE 343 HB2 -0.08 0.13 0.25 -0.04 3.15 3.41 2i0sB1 PHE 343 HB3 -0.01 0.04 0.07 -0.04 3.06 3.13 2i0sB1 PHE 343 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.21 2i0sB1 PHE 343 HE2 0.02 -0.08 -0.42 -0.04 7.38 6.86 2i0sB1 PHE 343 HZ 0.02 0.01 -0.24 -0.04 7.32 7.07 2i0sB1 MET 344 H 0.09 0.60 0.45 -0.55 8.47 9.07 2i0sB1 MET 344 HA -0.15 0.27 0.94 -0.75 4.52 4.83 2i0sB1 MET 344 HB2 -0.67 -0.09 -0.06 -0.04 2.15 1.28 2i0sB1 MET 344 HB3 -0.52 0.01 -0.12 -0.04 2.03 1.36 2i0sB1 MET 344 HG2 -0.56 0.06 -0.53 -0.04 2.63 1.55 2i0sB1 MET 344 HG3 -2.24 -0.07 -0.21 -0.04 2.56 -0.00 2i0sB1 MET 344 HE3 -0.89 -0.02 -0.36 -0.04 2.10 0.79 2i0sB1 HIS 345 H -0.31 0.77 0.36 -0.55 8.41 8.68 2i0sB1 HIS 345 HA -0.09 -0.03 0.62 -0.75 4.63 4.38 2i0sB1 HIS 345 HB2 -0.07 0.04 0.13 -0.04 3.26 3.32 2i0sB1 HIS 345 HB3 0.02 0.04 0.01 -0.04 3.20 3.22 2i0sB1 HIS 345 HD2 -0.11 0.28 -0.23 -0.04 6.97 6.86 2i0sB1 HIS 345 HE1 -0.10 0.12 -0.11 -0.04 7.75 7.62 2i0sB1 PRO 346 HA -1.09 0.11 0.45 -0.51 4.44 3.41 2i0sB1 PRO 346 HB2 -0.55 0.08 0.08 -0.04 2.28 1.85 2i0sB1 PRO 346 HB3 -1.70 -0.05 0.06 -0.04 2.02 0.28 2i0sB1 PRO 346 HG2 -0.30 0.07 -0.04 -0.04 2.03 1.72 2i0sB1 PRO 346 HG3 -0.42 -0.01 0.04 -0.04 2.03 1.60 2i0sB1 PRO 346 HD2 -0.22 0.12 0.22 -0.04 3.68 3.76 2i0sB1 PRO 346 HD3 -0.92 0.05 0.15 -0.04 3.65 2.88 2i0sB1 ASP 347 H -0.29 0.61 0.22 -0.55 8.40 8.39 2i0sB1 ASP 347 HA -0.08 0.01 0.29 -0.75 4.63 4.10 2i0sB1 ASP 347 HB2 -0.04 0.12 -0.08 -0.04 2.71 2.66 2i0sB1 ASP 347 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.72 2i0sB1 GLY 348 H -0.13 0.65 0.01 -0.55 8.43 8.41 2i0sB1 GLY 348 HA2 -0.04 -0.00 0.37 -0.51 4.01 3.82 2i0sB1 GLY 348 HA3 -0.09 0.07 0.24 -0.51 4.01 3.72 2i0sB1 LYS 349 H -0.06 0.29 0.24 -0.55 8.42 8.33 2i0sB1 LYS 349 HA 0.05 0.07 0.42 -0.75 4.32 4.10 2i0sB1 LYS 349 HB2 0.02 -0.14 0.16 -0.04 1.87 1.87 2i0sB1 LYS 349 HB3 0.00 0.18 -0.08 -0.04 1.79 1.85 2i0sB1 LYS 349 HG2 -0.06 0.07 -0.14 -0.04 1.46 1.29 2i0sB1 LYS 349 HG3 -0.03 0.14 -0.26 -0.04 1.46 1.27 2i0sB1 LYS 349 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 2i0sB1 LYS 349 HD3 0.00 0.05 -0.08 -0.04 1.68 1.62 2i0sB1 LYS 349 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 2i0sB1 LYS 349 HE3 0.01 0.05 -0.04 -0.04 2.99 2.96 2i0sB1 GLU 350 H 0.05 0.13 0.14 -0.55 8.60 8.37 2i0sB1 GLU 350 HA 0.07 0.00 0.48 -0.75 4.29 4.09 2i0sB1 GLU 350 HB2 0.07 0.02 0.16 -0.04 2.09 2.31 2i0sB1 GLU 350 HB3 0.04 0.01 0.17 -0.04 1.99 2.17 2i0sB1 GLU 350 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 2i0sB1 GLU 350 HG3 0.05 0.02 -0.16 -0.04 2.34 2.22 2i0sB1 GLY 351 H 0.12 0.08 0.29 -0.55 8.43 8.37 2i0sB1 GLY 351 HA2 0.05 -0.02 0.36 -0.51 4.01 3.89 2i0sB1 GLY 351 HA3 -0.01 0.20 0.67 -0.51 4.01 4.35 2i0sB1 THR 352 H -0.16 0.39 0.11 -0.55 8.28 8.07 2i0sB1 THR 352 HA -1.20 0.20 0.92 -0.75 4.39 3.55 2i0sB1 THR 352 HB -1.60 0.03 0.15 -0.04 4.32 2.86 2i0sB1 THR 352 HG23 -0.48 0.07 -0.13 -0.04 1.22 0.64 2i0sB1 HIS 353 H -0.30 0.03 -0.11 -0.55 8.41 7.49 2i0sB1 HIS 353 HA -0.06 0.35 0.32 -0.75 4.63 4.49 2i0sB1 HIS 353 HB2 -0.74 0.04 0.13 -0.04 3.26 2.65 2i0sB1 HIS 353 HB3 -0.93 0.02 0.13 -0.04 3.20 2.37 2i0sB1 HIS 353 HD2 -0.31 0.04 -0.08 -0.04 6.97 6.57 2i0sB1 HIS 353 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 2i0sB1 LYS 354 H -0.36 0.06 -0.37 -0.55 8.42 7.20 2i0sB1 LYS 354 HA -0.21 0.15 0.91 -0.75 4.32 4.41 2i0sB1 LYS 354 HB2 -0.21 -0.02 0.02 -0.04 1.87 1.63 2i0sB1 LYS 354 HB3 -0.27 -0.02 0.11 -0.04 1.79 1.57 2i0sB1 LYS 354 HG2 -0.71 0.12 -0.01 -0.04 1.46 0.82 2i0sB1 LYS 354 HG3 -0.31 -0.07 -0.31 -0.04 1.46 0.72 2i0sB1 LYS 354 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.42 2i0sB1 LYS 354 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2i0sB1 LYS 354 HE2 0.09 0.01 -0.00 -0.04 2.99 3.05 2i0sB1 LYS 354 HE3 0.13 -0.01 -0.04 -0.04 2.99 3.03 2i0sB1 PHE 355 H -0.05 0.42 -0.20 -0.55 8.34 7.95 2i0sB1 PHE 355 HA -0.21 0.01 0.35 -0.75 4.62 4.01 2i0sB1 PHE 355 HB2 -1.03 0.16 0.11 -0.04 3.15 2.35 2i0sB1 PHE 355 HB3 -0.54 0.10 -0.04 -0.04 3.06 2.54 2i0sB1 PHE 355 HD2 -0.30 -0.05 -0.07 -0.04 7.28 6.81 2i0sB1 PHE 355 HE2 -0.12 0.01 0.01 -0.04 7.38 7.24 2i0sB1 PHE 355 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.13 2i0sB1 PRO 356 HA -0.11 0.19 0.36 -0.51 4.44 4.36 2i0sB1 PRO 356 HB2 -0.12 -0.08 -0.14 -0.04 2.28 1.91 2i0sB1 PRO 356 HB3 -0.12 0.20 -0.03 -0.04 2.02 2.04 2i0sB1 PRO 356 HG2 -0.17 -0.04 0.06 -0.04 2.03 1.84 2i0sB1 PRO 356 HG3 -0.11 0.07 0.07 -0.04 2.03 2.01 2i0sB1 PRO 356 HD2 -0.34 0.04 0.16 -0.04 3.68 3.50 2i0sB1 PRO 356 HD3 -0.19 0.13 0.20 -0.04 3.65 3.75 2i0sB1 ALA 357 H -0.23 0.57 -0.00 -0.55 8.40 8.19 2i0sB1 ALA 357 HA 0.08 0.15 0.29 -0.75 4.34 4.12 2i0sB1 ALA 357 HB3 -0.15 0.00 0.07 -0.04 1.41 1.29 2i0sB1 ALA 358 H 0.18 0.43 0.42 -0.55 8.40 8.89 2i0sB1 ALA 358 HA 0.11 0.01 0.85 -0.75 4.34 4.55 2i0sB1 ALA 358 HB3 0.21 0.01 0.19 -0.04 1.41 1.78 2i0sB1 GLU 359 H 0.31 0.64 0.29 -0.55 8.60 9.29 2i0sB1 GLU 359 HA 0.23 0.08 0.71 -0.75 4.29 4.57 2i0sB1 GLU 359 HB2 0.40 -0.05 -0.11 -0.04 2.09 2.29 2i0sB1 GLU 359 HB3 0.38 0.07 -0.03 -0.04 1.99 2.37 2i0sB1 GLU 359 HG2 0.26 0.04 -0.14 -0.04 2.34 2.46 2i0sB1 GLU 359 HG3 0.54 -0.09 -0.49 -0.04 2.34 2.26 2i0sB1 ILE 360 H 0.21 0.56 0.08 -0.55 8.25 8.56 2i0sB1 ILE 360 HA 0.21 0.27 0.94 -0.75 4.18 4.84 2i0sB1 ILE 360 HB 0.09 -0.06 -0.01 -0.04 1.89 1.87 2i0sB1 ILE 360 HG12 0.48 0.03 -0.13 -0.04 1.49 1.83 2i0sB1 ILE 360 HG13 0.21 -0.04 -0.23 -0.04 1.21 1.11 2i0sB1 ILE 360 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 2i0sB1 ILE 360 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.63 2i0sB1 TRP 361 H 0.17 0.73 0.29 -0.55 7.97 8.60 2i0sB1 TRP 361 HA -0.10 0.23 1.05 -0.75 4.62 5.05 2i0sB1 TRP 361 HB2 -0.08 0.02 0.07 -0.04 3.23 3.20 2i0sB1 TRP 361 HB3 -0.11 0.00 0.00 -0.04 3.23 3.08 2i0sB1 TRP 361 HD1 -0.11 -0.02 -0.66 -0.04 7.22 6.38 2i0sB1 TRP 361 HE1 -0.70 -0.02 -0.17 -0.04 10.20 9.26 2i0sB1 TRP 361 HE3 -0.09 0.03 -0.08 -0.04 7.59 7.40 2i0sB1 TRP 361 HZ2 -1.94 -0.02 -0.13 -0.04 7.44 5.31 2i0sB1 TRP 361 HZ3 -0.08 0.14 -0.17 -0.04 7.13 6.98 2i0sB1 TRP 361 HH2 -0.29 -0.09 -0.09 -0.04 7.19 6.67 2i0sB1 VAL 362 H -0.03 0.63 0.32 -0.55 8.24 8.61 2i0sB1 VAL 362 HA -0.36 0.31 1.00 -0.75 4.13 4.32 2i0sB1 VAL 362 HB -0.15 -0.13 0.13 -0.04 2.12 1.93 2i0sB1 VAL 362 HG13 -0.56 0.03 -0.13 -0.04 0.97 0.26 2i0sB1 VAL 362 HG23 -0.05 0.05 -0.19 -0.04 0.95 0.72 2i0sB1 MET 363 H -0.18 0.85 0.34 -0.55 8.47 8.92 2i0sB1 MET 363 HA -0.01 0.12 0.94 -0.75 4.52 4.81 2i0sB1 MET 363 HB2 0.08 -0.07 -0.03 -0.04 2.15 2.09 2i0sB1 MET 363 HB3 0.25 0.06 -0.24 -0.04 2.03 2.05 2i0sB1 MET 363 HG2 0.06 0.09 -0.22 -0.04 2.63 2.52 2i0sB1 MET 363 HG3 0.13 0.01 -0.19 -0.04 2.56 2.47 2i0sB1 MET 363 HE3 0.27 0.02 -0.30 -0.04 2.10 2.05 2i0sB1 ASP 364 H -0.05 0.71 0.27 -0.55 8.40 8.78 2i0sB1 ASP 364 HA -0.06 0.17 0.74 -0.75 4.63 4.73 2i0sB1 ASP 364 HB2 -0.07 0.08 0.08 -0.04 2.71 2.75 2i0sB1 ASP 364 HB3 -0.09 -0.05 0.22 -0.04 2.70 2.74 2i0sB1 THR 365 H -0.05 0.65 0.21 -0.55 8.28 8.54 2i0sB1 THR 365 HA -0.04 0.07 0.35 -0.75 4.39 4.02 2i0sB1 THR 365 HB -0.14 -0.02 0.01 -0.04 4.32 4.13 2i0sB1 THR 365 HG23 -0.18 0.02 -0.05 -0.04 1.22 0.97 2i0sB1 LYS 366 H -0.09 0.05 -0.22 -0.55 8.42 7.61 2i0sB1 LYS 366 HA -0.11 0.16 0.65 -0.75 4.32 4.27 2i0sB1 LYS 366 HB2 -0.07 -0.05 0.07 -0.04 1.87 1.78 2i0sB1 LYS 366 HB3 -0.07 0.03 -0.01 -0.04 1.79 1.70 2i0sB1 LYS 366 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.38 2i0sB1 LYS 366 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.34 2i0sB1 LYS 366 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 2i0sB1 LYS 366 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2i0sB1 LYS 366 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.85 2i0sB1 LYS 366 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 2i0sB1 THR 367 H -0.14 0.01 -0.10 -0.55 8.28 7.50 2i0sB1 THR 367 HA -0.16 0.16 0.50 -0.75 4.39 4.14 2i0sB1 THR 367 HB -0.11 0.03 0.06 -0.04 4.32 4.26 2i0sB1 THR 367 HG23 -0.08 -0.01 -0.02 -0.04 1.22 1.07 2i0sB1 LYS 368 H -0.37 0.28 -0.28 -0.55 8.42 7.50 2i0sB1 LYS 368 HA -1.07 0.03 0.18 -0.75 4.32 2.71 2i0sB1 LYS 368 HB2 -0.52 0.14 -0.03 -0.04 1.87 1.41 2i0sB1 LYS 368 HB3 -1.21 -0.05 0.10 -0.04 1.79 0.59 2i0sB1 LYS 368 HG2 -1.76 0.04 -0.12 -0.04 1.46 -0.43 2i0sB1 LYS 368 HG3 -0.67 0.09 -0.48 -0.04 1.46 0.35 2i0sB1 LYS 368 HD2 -0.52 -0.01 -0.08 -0.04 1.69 1.04 2i0sB1 LYS 368 HD3 -1.34 -0.08 -0.04 -0.04 1.68 0.19 2i0sB1 LYS 368 HE2 -0.36 -0.07 -0.05 -0.04 2.99 2.46 2i0sB1 LYS 368 HE3 -0.81 0.03 -0.06 -0.04 2.99 2.12 2i0sB1 GLN 369 H -0.15 0.10 -0.13 -0.55 8.47 7.74 2i0sB1 GLN 369 HA -0.02 0.19 0.84 -0.75 4.36 4.61 2i0sB1 GLN 369 HB2 -0.09 -0.10 -0.10 -0.04 2.15 1.83 2i0sB1 GLN 369 HB3 -0.08 0.07 -0.03 -0.04 2.02 1.94 2i0sB1 GLN 369 HG2 -0.12 0.15 -0.34 -0.04 2.40 2.05 2i0sB1 GLN 369 HG3 -0.08 -0.04 -0.08 -0.04 2.39 2.15 2i0sB1 GLN 369 HE21 -0.05 -0.07 -0.04 -0.04 6.97 6.76 2i0sB1 GLN 369 HE22 -0.12 0.26 -0.18 -0.04 7.69 7.62 2i0sB1 ARG 370 H -0.06 0.15 0.12 -0.55 8.46 8.12 2i0sB1 ARG 370 HA -0.06 0.12 0.78 -0.75 4.34 4.43 2i0sB1 ARG 370 HB2 -0.19 0.07 0.11 -0.04 1.90 1.85 2i0sB1 ARG 370 HB3 -0.27 -0.06 0.10 -0.04 1.80 1.53 2i0sB1 ARG 370 HG2 -0.32 -0.07 -0.14 -0.04 1.67 1.10 2i0sB1 ARG 370 HG3 -0.21 0.05 0.06 -0.04 1.67 1.53 2i0sB1 ARG 370 HD2 -1.30 0.04 -0.04 -0.04 3.22 1.88 2i0sB1 ARG 370 HD3 -1.35 0.03 -0.02 -0.04 3.22 1.84 2i0sB1 VAL 371 H -0.11 0.72 0.45 -0.55 8.24 8.74 2i0sB1 VAL 371 HA -0.10 0.17 0.90 -0.75 4.13 4.34 2i0sB1 VAL 371 HB -0.08 -0.03 0.06 -0.04 2.12 2.03 2i0sB1 VAL 371 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 2i0sB1 VAL 371 HG23 -0.10 0.03 -0.20 -0.04 0.95 0.64 2i0sB1 ALA 372 H -0.15 0.33 0.29 -0.55 8.40 8.33 2i0sB1 ALA 372 HA -0.12 0.08 0.41 -0.75 4.34 3.96 2i0sB1 ALA 372 HB3 -0.06 0.04 -0.08 -0.04 1.41 1.27 2i0sB1 ARG 373 H -0.11 0.29 0.17 -0.55 8.46 8.25 2i0sB1 ARG 373 HA -0.02 0.33 0.70 -0.75 4.34 4.60 2i0sB1 ARG 373 HB2 -0.20 0.03 0.02 -0.04 1.90 1.71 2i0sB1 ARG 373 HB3 -0.67 0.00 -0.01 -0.04 1.80 1.08 2i0sB1 ARG 373 HG2 -0.22 -0.06 0.04 -0.04 1.67 1.40 2i0sB1 ARG 373 HG3 -0.13 0.02 -0.10 -0.04 1.67 1.42 2i0sB1 ARG 373 HD2 -0.57 -0.02 -0.10 -0.04 3.22 2.50 2i0sB1 ARG 373 HD3 -0.26 -0.02 -0.06 -0.04 3.22 2.83 2i0sB1 ILE 374 H 0.12 0.56 0.29 -0.55 8.25 8.68 2i0sB1 ILE 374 HA 0.06 0.16 0.85 -0.75 4.18 4.50 2i0sB1 ILE 374 HB 0.10 0.04 0.12 -0.04 1.89 2.11 2i0sB1 ILE 374 HG12 0.04 0.01 -0.06 -0.04 1.49 1.44 2i0sB1 ILE 374 HG13 0.08 -0.03 -0.17 -0.04 1.21 1.04 2i0sB1 ILE 374 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.74 2i0sB1 ILE 374 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 2i0sB1 PRO 375 HA 0.15 0.20 0.64 -0.51 4.44 4.92 2i0sB1 PRO 375 HB2 0.12 -0.01 0.06 -0.04 2.28 2.41 2i0sB1 PRO 375 HB3 0.10 0.03 0.15 -0.04 2.02 2.26 2i0sB1 PRO 375 HG2 0.08 0.04 0.10 -0.04 2.03 2.21 2i0sB1 PRO 375 HG3 0.09 0.06 0.11 -0.04 2.03 2.24 2i0sB1 PRO 375 HD2 0.11 0.11 0.21 -0.04 3.68 4.07 2i0sB1 PRO 375 HD3 0.08 0.15 0.23 -0.04 3.65 4.07 2i0sB1 GLY 376 H 0.14 0.63 0.06 -0.55 8.43 8.71 2i0sB1 GLY 376 HA2 0.15 0.10 0.28 -0.51 4.01 4.03 2i0sB1 GLY 376 HA3 0.10 0.10 -0.21 -0.51 4.01 3.49 2i0sB1 ARG 377 H 0.08 0.09 -0.14 -0.55 8.46 7.94 2i0sB1 ARG 377 HA 0.03 0.02 0.23 -0.75 4.34 3.87 2i0sB1 ARG 377 HB2 0.08 0.12 -0.07 -0.04 1.90 1.99 2i0sB1 ARG 377 HB3 0.03 -0.04 0.08 -0.04 1.80 1.83 2i0sB1 ARG 377 HG2 0.08 -0.01 -0.11 -0.04 1.67 1.59 2i0sB1 ARG 377 HG3 0.16 0.10 -0.47 -0.04 1.67 1.42 2i0sB1 ARG 377 HD2 0.11 0.02 -0.13 -0.04 3.22 3.17 2i0sB1 ARG 377 HD3 0.14 -0.01 -0.16 -0.04 3.22 3.15 2i0sB1 ASP 378 H -0.01 0.21 -0.28 -0.55 8.40 7.77 2i0sB1 ASP 378 HA -0.08 0.14 0.13 -0.75 4.63 4.07 2i0sB1 ASP 378 HB2 -0.05 0.08 -0.13 -0.04 2.71 2.57 2i0sB1 ASP 378 HB3 -0.08 0.00 0.18 -0.04 2.70 2.76 2i0sB1 ALA 379 H -0.19 0.36 -0.37 -0.55 8.40 7.65 2i0sB1 ALA 379 HA -0.20 -0.01 0.17 -0.75 4.34 3.54 2i0sB1 ALA 379 HB3 -0.38 -0.01 0.00 -0.04 1.41 0.98 2i0sB1 LEU 380 H -0.20 0.56 0.48 -0.55 8.37 8.66 2i0sB1 LEU 380 HA -0.18 0.25 0.93 -0.75 4.35 4.60 2i0sB1 LEU 380 HB2 -0.04 0.01 0.15 -0.04 1.64 1.72 2i0sB1 LEU 380 HB3 0.20 -0.13 0.05 -0.04 1.64 1.73 2i0sB1 LEU 380 HG -0.09 0.10 -0.20 -0.04 1.64 1.41 2i0sB1 LEU 380 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 2i0sB1 LEU 380 HD23 0.09 0.02 -0.15 -0.04 0.89 0.80 2i0sB1 SER 381 H 0.04 0.30 0.41 -0.55 8.46 8.66 2i0sB1 SER 381 HA 0.34 0.28 0.86 -0.75 4.49 5.21 2i0sB1 SER 381 HB2 0.05 -0.13 -0.05 -0.04 3.95 3.77 2i0sB1 SER 381 HB3 0.09 0.10 0.17 -0.04 3.93 4.24 2i0sB1 MET 382 H 0.15 0.62 0.44 -0.55 8.47 9.13 2i0sB1 MET 382 HA 0.14 0.15 0.88 -0.75 4.52 4.94 2i0sB1 MET 382 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 2i0sB1 MET 382 HB3 0.08 -0.07 -0.14 -0.04 2.03 1.85 2i0sB1 MET 382 HG2 -0.19 0.08 -0.21 -0.04 2.63 2.28 2i0sB1 MET 382 HG3 -0.05 0.03 -0.42 -0.04 2.56 2.08 2i0sB1 MET 382 HE3 -0.85 0.00 -0.38 -0.04 2.10 0.84 2i0sB1 THR 383 H 0.06 0.53 0.40 -0.55 8.28 8.72 2i0sB1 THR 383 HA 0.06 0.13 0.50 -0.75 4.39 4.33 2i0sB1 THR 383 HB 0.06 0.28 0.16 -0.04 4.32 4.78 2i0sB1 THR 383 HG23 0.06 -0.07 -0.21 -0.04 1.22 0.95 2i0sB1 ILE 384 H 0.08 0.25 0.28 -0.55 8.25 8.31 2i0sB1 ILE 384 HA 0.03 0.29 1.12 -0.75 4.18 4.86 2i0sB1 ILE 384 HB 0.01 0.01 0.15 -0.04 1.89 2.02 2i0sB1 ILE 384 HG12 -0.02 -0.04 -0.12 -0.04 1.49 1.27 2i0sB1 ILE 384 HG13 -0.00 -0.09 -0.17 -0.04 1.21 0.91 2i0sB1 ILE 384 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.70 2i0sB1 ILE 384 HD13 -0.27 0.04 -0.17 -0.04 0.88 0.44 2i0sB1 ASP 385 H -0.14 0.69 0.29 -0.55 8.40 8.69 2i0sB1 ASP 385 HA -0.23 0.23 1.04 -0.75 4.63 4.92 2i0sB1 ASP 385 HB2 -2.00 0.08 0.01 -0.04 2.71 0.75 2i0sB1 ASP 385 HB3 -0.72 -0.11 0.15 -0.04 2.70 1.99 2i0sB1 GLN 386 H -0.10 0.30 0.19 -0.55 8.47 8.32 2i0sB1 GLN 386 HA -0.07 0.06 0.53 -0.75 4.36 4.13 2i0sB1 GLN 386 HB2 -0.06 0.10 0.10 -0.04 2.15 2.24 2i0sB1 GLN 386 HB3 -0.11 -0.03 0.15 -0.04 2.02 1.99 2i0sB1 GLN 386 HG2 -0.05 0.05 0.15 -0.04 2.40 2.52 2i0sB1 GLN 386 HG3 -0.05 0.10 0.12 -0.04 2.39 2.52 2i0sB1 GLN 386 HE21 0.00 0.59 0.31 -0.04 6.97 7.83 2i0sB1 GLN 386 HE22 -0.01 0.06 0.12 -0.04 7.69 7.82 2i0sB1 GLN 387 H -0.11 0.06 -0.05 -0.55 8.47 7.83 2i0sB1 GLN 387 HA -0.04 0.17 0.51 -0.75 4.36 4.25 2i0sB1 GLN 387 HB2 -0.07 -0.03 0.09 -0.04 2.15 2.10 2i0sB1 GLN 387 HB3 -0.03 0.02 0.01 -0.04 2.02 1.99 2i0sB1 GLN 387 HG2 -0.01 0.22 -0.01 -0.04 2.40 2.56 2i0sB1 GLN 387 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 2i0sB1 GLN 387 HE21 -0.03 0.03 0.06 -0.04 6.97 6.99 2i0sB1 GLN 387 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2i0sB1 ARG 388 H -0.15 -0.03 -0.23 -0.55 8.46 7.51 2i0sB1 ARG 388 HA -0.02 0.25 0.83 -0.75 4.34 4.66 2i0sB1 ARG 388 HB2 -0.20 -0.06 -0.01 -0.04 1.90 1.59 2i0sB1 ARG 388 HB3 -0.04 0.02 0.03 -0.04 1.80 1.77 2i0sB1 ARG 388 HG2 0.08 0.03 -0.02 -0.04 1.67 1.72 2i0sB1 ARG 388 HG3 0.02 0.05 0.01 -0.04 1.67 1.72 2i0sB1 ARG 388 HD2 0.03 0.02 -0.09 -0.04 3.22 3.13 2i0sB1 ARG 388 HD3 -0.03 -0.00 -0.58 -0.04 3.22 2.58 2i0sB1 ASN 389 H -0.03 0.12 -0.23 -0.55 8.53 7.84 2i0sB1 ASN 389 HA 0.10 0.07 0.33 -0.75 4.76 4.50 2i0sB1 ASN 389 HB2 0.02 0.09 0.01 -0.04 2.88 2.96 2i0sB1 ASN 389 HB3 0.00 -0.02 -0.08 -0.04 2.79 2.64 2i0sB1 ASN 389 HD21 0.06 0.04 -0.13 -0.04 7.03 6.96 2i0sB1 ASN 389 HD22 0.04 0.02 -0.24 -0.04 7.74 7.52 2i0sB1 LEU 390 H -0.12 0.30 0.18 -0.55 8.37 8.18 2i0sB1 LEU 390 HA -0.01 0.27 1.10 -0.75 4.35 4.96 2i0sB1 LEU 390 HB2 -0.26 -0.15 -0.04 -0.04 1.64 1.15 2i0sB1 LEU 390 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 2i0sB1 LEU 390 HG -0.10 -0.02 -0.52 -0.04 1.64 0.96 2i0sB1 LEU 390 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 2i0sB1 LEU 390 HD23 0.05 0.02 -0.08 -0.04 0.89 0.84 2i0sB1 MET 391 H 0.07 0.63 0.30 -0.55 8.47 8.92 2i0sB1 MET 391 HA 0.03 0.26 0.96 -0.75 4.52 5.02 2i0sB1 MET 391 HB2 -0.34 -0.02 -0.07 -0.04 2.15 1.69 2i0sB1 MET 391 HB3 -0.09 -0.05 0.00 -0.04 2.03 1.85 2i0sB1 MET 391 HG2 0.01 -0.03 -0.45 -0.04 2.63 2.12 2i0sB1 MET 391 HG3 -0.10 0.09 -0.04 -0.04 2.56 2.47 2i0sB1 MET 391 HE3 -0.43 -0.01 -0.20 -0.04 2.10 1.42 2i0sB1 LEU 392 H 0.13 0.53 0.29 -0.55 8.37 8.77 2i0sB1 LEU 392 HA 0.10 0.37 1.09 -0.75 4.35 5.16 2i0sB1 LEU 392 HB2 -0.07 -0.07 -0.01 -0.04 1.64 1.45 2i0sB1 LEU 392 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.55 2i0sB1 LEU 392 HG -0.14 -0.06 -0.19 -0.04 1.64 1.21 2i0sB1 LEU 392 HD13 -0.88 -0.01 -0.23 -0.04 0.93 -0.23 2i0sB1 LEU 392 HD23 -0.13 0.02 -0.09 -0.04 0.89 0.65 2i0sB1 THR 393 H 0.16 0.52 0.35 -0.55 8.28 8.76 2i0sB1 THR 393 HA 0.21 0.34 1.05 -0.75 4.39 5.23 2i0sB1 THR 393 HB 0.30 0.00 0.11 -0.04 4.32 4.70 2i0sB1 THR 393 HG23 0.28 0.01 -0.26 -0.04 1.22 1.21 2i0sB1 LEU 394 H 0.08 0.46 0.34 -0.55 8.37 8.71 2i0sB1 LEU 394 HA -0.01 0.35 1.03 -0.75 4.35 4.97 2i0sB1 LEU 394 HB2 -0.01 0.05 -0.35 -0.04 1.64 1.30 2i0sB1 LEU 394 HB3 0.02 0.06 -0.07 -0.04 1.64 1.61 2i0sB1 LEU 394 HG -0.05 -0.05 -0.30 -0.04 1.64 1.20 2i0sB1 LEU 394 HD13 -0.04 0.01 -0.31 -0.04 0.93 0.55 2i0sB1 LEU 394 HD23 -0.03 -0.01 -0.52 -0.04 0.89 0.28 2i0sB1 ASP 395 H -0.05 0.35 0.31 -0.55 8.40 8.47 2i0sB1 ASP 395 HA -0.10 0.17 0.89 -0.75 4.63 4.84 2i0sB1 ASP 395 HB2 -0.07 0.17 0.18 -0.04 2.71 2.95 2i0sB1 ASP 395 HB3 -0.06 0.13 -0.08 -0.04 2.70 2.65 2i0sB1 GLY 396 H -0.06 0.07 -0.18 -0.55 8.43 7.71 2i0sB1 GLY 396 HA2 -0.10 0.36 0.44 -0.51 4.01 4.20 2i0sB1 GLY 396 HA3 -0.08 0.25 0.79 -0.51 4.01 4.46 2i0sB1 GLY 397 H -0.05 -0.08 -0.09 -0.55 8.43 7.67 2i0sB1 GLY 397 HA2 -0.02 0.26 0.79 -0.51 4.01 4.53 2i0sB1 GLY 397 HA3 -0.03 0.10 0.25 -0.51 4.01 3.82 2i0sB1 ASN 398 H -0.05 -0.04 0.21 -0.55 8.53 8.11 2i0sB1 ASN 398 HA -0.08 0.25 1.05 -0.75 4.76 5.23 2i0sB1 ASN 398 HB2 -0.04 0.02 0.04 -0.04 2.88 2.86 2i0sB1 ASN 398 HB3 -0.05 0.11 -0.04 -0.04 2.79 2.77 2i0sB1 ASN 398 HD21 -0.03 0.07 -0.03 -0.04 7.03 7.00 2i0sB1 ASN 398 HD22 -0.04 0.07 0.01 -0.04 7.74 7.74 2i0sB1 VAL 399 H -0.11 0.62 0.33 -0.55 8.24 8.54 2i0sB1 VAL 399 HA -0.04 0.34 1.09 -0.75 4.13 4.77 2i0sB1 VAL 399 HB -0.15 -0.05 0.12 -0.04 2.12 2.01 2i0sB1 VAL 399 HG13 -0.08 0.01 -0.23 -0.04 0.97 0.64 2i0sB1 VAL 399 HG23 -0.10 -0.01 -0.21 -0.04 0.95 0.58 2i0sB1 ASN 400 H 0.02 0.67 0.34 -0.55 8.53 9.01 2i0sB1 ASN 400 HA -0.09 0.20 1.02 -0.75 4.76 5.14 2i0sB1 ASN 400 HB2 0.17 -0.06 0.07 -0.04 2.88 3.02 2i0sB1 ASN 400 HB3 -0.22 0.05 -0.02 -0.04 2.79 2.56 2i0sB1 ASN 400 HD21 0.02 0.05 -0.14 -0.04 7.03 6.92 2i0sB1 ASN 400 HD22 0.10 -0.04 -0.18 -0.04 7.74 7.59 2i0sB1 VAL 401 H -0.16 0.64 0.39 -0.55 8.24 8.57 2i0sB1 VAL 401 HA 0.02 0.19 1.01 -0.75 4.13 4.60 2i0sB1 VAL 401 HB -0.01 -0.11 0.21 -0.04 2.12 2.17 2i0sB1 VAL 401 HG13 0.13 0.01 -0.14 -0.04 0.97 0.93 2i0sB1 VAL 401 HG23 0.05 0.05 -0.12 -0.04 0.95 0.89 2i0sB1 TYR 402 H 0.18 0.72 0.37 -0.55 8.29 9.01 2i0sB1 TYR 402 HA 0.03 0.25 1.13 -0.75 4.56 5.22 2i0sB1 TYR 402 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.06 2i0sB1 TYR 402 HB3 0.01 0.03 -0.20 -0.04 2.98 2.78 2i0sB1 TYR 402 HD2 0.04 0.05 -0.44 -0.04 7.15 6.76 2i0sB1 TYR 402 HE2 0.07 -0.02 -0.20 -0.04 6.85 6.66 2i0sB1 ASP 403 H 0.11 0.59 0.34 -0.55 8.40 8.89 2i0sB1 ASP 403 HA 0.04 0.21 0.90 -0.75 4.63 5.04 2i0sB1 ASP 403 HB2 0.05 0.03 0.15 -0.04 2.71 2.91 2i0sB1 ASP 403 HB3 0.06 0.02 0.28 -0.04 2.70 3.02 2i0sB1 ILE 404 H -0.02 0.74 0.24 -0.55 8.25 8.66 2i0sB1 ILE 404 HA 0.00 0.25 0.80 -0.75 4.18 4.47 2i0sB1 ILE 404 HB -0.08 0.02 -0.00 -0.04 1.89 1.78 2i0sB1 ILE 404 HG12 -0.12 -0.08 -0.56 -0.04 1.49 0.69 2i0sB1 ILE 404 HG13 -0.16 0.01 -0.40 -0.04 1.21 0.62 2i0sB1 ILE 404 HG23 -0.17 -0.01 -0.31 -0.04 0.93 0.40 2i0sB1 ILE 404 HD13 -0.31 -0.01 -0.24 -0.04 0.88 0.28 2i0sB1 SER 405 H -0.02 0.08 -0.10 -0.55 8.46 7.88 2i0sB1 SER 405 HA -0.10 0.06 0.47 -0.75 4.49 4.17 2i0sB1 SER 405 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2i0sB1 SER 405 HB3 -0.00 0.06 0.11 -0.04 3.93 4.05 2i0sB1 GLN 406 H -0.02 0.11 -0.35 -0.55 8.47 7.67 2i0sB1 GLN 406 HA -0.02 0.18 0.68 -0.75 4.36 4.44 2i0sB1 GLN 406 HB2 0.00 0.10 -0.06 -0.04 2.15 2.16 2i0sB1 GLN 406 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 2i0sB1 GLN 406 HG2 -0.00 0.11 -0.29 -0.04 2.40 2.18 2i0sB1 GLN 406 HG3 0.00 -0.05 -0.17 -0.04 2.39 2.13 2i0sB1 GLN 406 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2i0sB1 GLN 406 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 2i0sB1 PRO 407 HA -0.03 0.04 0.28 -0.51 4.44 4.22 2i0sB1 PRO 407 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.23 2i0sB1 PRO 407 HB3 -0.05 -0.00 -0.03 -0.04 2.02 1.90 2i0sB1 PRO 407 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 2i0sB1 PRO 407 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 2i0sB1 PRO 407 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 2i0sB1 PRO 407 HD3 -0.02 0.15 0.13 -0.04 3.65 3.87 2i0sB1 GLU 408 H -0.00 0.04 -0.25 -0.55 8.60 7.84 2i0sB1 GLU 408 HA 0.01 0.14 0.75 -0.75 4.29 4.43 2i0sB1 GLU 408 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2i0sB1 GLU 408 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 2i0sB1 GLU 408 HG2 0.04 0.26 -0.20 -0.04 2.34 2.41 2i0sB1 GLU 408 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 2i0sB1 PRO 409 HA 0.08 0.27 0.60 -0.51 4.44 4.88 2i0sB1 PRO 409 HB2 -0.00 -0.05 -0.17 -0.04 2.28 2.02 2i0sB1 PRO 409 HB3 -0.01 -0.01 -0.10 -0.04 2.02 1.85 2i0sB1 PRO 409 HG2 0.01 -0.01 -0.09 -0.04 2.03 1.89 2i0sB1 PRO 409 HG3 0.20 0.06 -0.08 -0.04 2.03 2.17 2i0sB1 PRO 409 HD2 0.04 0.00 0.09 -0.04 3.68 3.77 2i0sB1 PRO 409 HD3 0.05 0.35 0.22 -0.04 3.65 4.23 2i0sB1 LYS 410 H 0.14 0.57 0.32 -0.55 8.42 8.90 2i0sB1 LYS 410 HA 0.12 0.14 0.88 -0.75 4.32 4.71 2i0sB1 LYS 410 HB2 0.07 -0.09 0.17 -0.04 1.87 1.97 2i0sB1 LYS 410 HB3 0.05 0.04 0.00 -0.04 1.79 1.84 2i0sB1 LYS 410 HG2 0.05 0.13 -0.10 -0.04 1.46 1.50 2i0sB1 LYS 410 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.38 2i0sB1 LYS 410 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.63 2i0sB1 LYS 410 HD3 0.06 0.19 -0.21 -0.04 1.68 1.68 2i0sB1 LYS 410 HE2 0.03 0.15 -0.13 -0.04 2.99 3.01 2i0sB1 LYS 410 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 2i0sB1 LEU 411 H 0.09 0.16 0.10 -0.55 8.37 8.18 2i0sB1 LEU 411 HA -0.43 0.12 0.60 -0.75 4.35 3.89 2i0sB1 LEU 411 HB2 -0.08 0.02 0.01 -0.04 1.64 1.55 2i0sB1 LEU 411 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.69 2i0sB1 LEU 411 HG -0.16 0.00 -0.35 -0.04 1.64 1.10 2i0sB1 LEU 411 HD13 -0.56 0.04 -0.08 -0.04 0.93 0.29 2i0sB1 LEU 411 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 2i0sB1 LEU 412 H -0.17 0.76 0.50 -0.55 8.37 8.92 2i0sB1 LEU 412 HA -0.02 0.12 0.74 -0.75 4.35 4.44 2i0sB1 LEU 412 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 2i0sB1 LEU 412 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 2i0sB1 LEU 412 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2i0sB1 LEU 412 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 2i0sB1 LEU 412 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.71 2i0sB1 ARG 413 H -0.11 0.30 0.34 -0.55 8.46 8.43 2i0sB1 ARG 413 HA -0.05 0.09 0.38 -0.75 4.34 4.00 2i0sB1 ARG 413 HB2 -0.02 -0.00 0.10 -0.04 1.90 1.93 2i0sB1 ARG 413 HB3 -0.01 0.19 -0.11 -0.04 1.80 1.82 2i0sB1 ARG 413 HG2 0.01 -0.08 -0.13 -0.04 1.67 1.43 2i0sB1 ARG 413 HG3 -0.02 -0.06 -0.43 -0.04 1.67 1.12 2i0sB1 ARG 413 HD2 0.03 0.16 -0.25 -0.04 3.22 3.11 2i0sB1 ARG 413 HD3 -0.00 -0.02 -0.30 -0.04 3.22 2.86 2i0sB1 THR 414 H -0.04 0.26 0.16 -0.55 8.28 8.11 2i0sB1 THR 414 HA -0.07 0.26 0.95 -0.75 4.39 4.77 2i0sB1 THR 414 HB -0.04 -0.01 0.04 -0.04 4.32 4.26 2i0sB1 THR 414 HG23 -0.05 -0.01 -0.31 -0.04 1.22 0.81 2i0sB1 ILE 415 H -0.08 0.87 0.28 -0.55 8.25 8.76 2i0sB1 ILE 415 HA -0.07 0.16 0.82 -0.75 4.18 4.33 2i0sB1 ILE 415 HB -0.21 -0.12 0.22 -0.04 1.89 1.74 2i0sB1 ILE 415 HG12 -0.05 0.02 -0.08 -0.04 1.49 1.35 2i0sB1 ILE 415 HG13 -0.06 -0.00 -0.15 -0.04 1.21 0.95 2i0sB1 ILE 415 HG23 -0.39 0.03 -0.10 -0.04 0.93 0.43 2i0sB1 ILE 415 HD13 -0.07 0.00 -0.11 -0.04 0.88 0.66 2i0sB1 GLU 416 H -0.05 0.25 0.12 -0.55 8.60 8.38 2i0sB1 GLU 416 HA -0.06 -0.00 0.63 -0.75 4.29 4.11 2i0sB1 GLU 416 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 2i0sB1 GLU 416 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.94 2i0sB1 GLU 416 HG2 -0.03 0.08 -0.00 -0.04 2.34 2.35 2i0sB1 GLU 416 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 2i0sB1 GLY 417 H -0.04 0.09 0.11 -0.55 8.43 8.05 2i0sB1 GLY 417 HA2 -0.01 0.05 0.33 -0.51 4.01 3.86 2i0sB1 GLY 417 HA3 -0.01 0.07 0.31 -0.51 4.01 3.86 2i0sB1 ALA 418 H -0.09 0.23 0.05 -0.55 8.40 8.05 2i0sB1 ALA 418 HA 0.02 0.10 0.39 -0.75 4.34 4.10 2i0sB1 ALA 418 HB3 -0.30 -0.02 -0.06 -0.04 1.41 0.99 2i0sB1 ALA 419 H 0.04 0.40 -0.07 -0.55 8.40 8.23 2i0sB1 ALA 419 HA 0.24 0.12 0.49 -0.75 4.34 4.44 2i0sB1 ALA 419 HB3 0.04 -0.02 -0.20 -0.04 1.41 1.19 2i0sB1 GLU 420 H 0.06 0.09 0.13 -0.55 8.60 8.33 2i0sB1 GLU 420 HA 0.02 0.20 0.88 -0.75 4.29 4.63 2i0sB1 GLU 420 HB2 0.04 -0.08 0.12 -0.04 2.09 2.13 2i0sB1 GLU 420 HB3 0.03 -0.00 0.02 -0.04 1.99 1.99 2i0sB1 GLU 420 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 2i0sB1 GLU 420 HG3 0.07 0.01 -0.06 -0.04 2.34 2.32 2i0sB1 ALA 421 H -0.01 -0.04 -0.01 -0.55 8.40 7.80 2i0sB1 ALA 421 HA -0.06 0.30 0.71 -0.75 4.34 4.54 2i0sB1 ALA 421 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 2i0sB1 SER 422 H -0.07 0.80 0.18 -0.55 8.46 8.82 2i0sB1 SER 422 HA -0.10 0.20 1.21 -0.75 4.49 5.03 2i0sB1 SER 422 HB2 -0.05 -0.06 -0.23 -0.04 3.95 3.57 2i0sB1 SER 422 HB3 -0.05 -0.05 -0.15 -0.04 3.93 3.64 2i0sB1 LEU 423 H -0.15 0.24 0.24 -0.55 8.37 8.15 2i0sB1 LEU 423 HA -0.15 0.17 0.77 -0.75 4.35 4.39 2i0sB1 LEU 423 HB2 -0.30 -0.06 0.10 -0.04 1.64 1.34 2i0sB1 LEU 423 HB3 -0.34 -0.02 0.17 -0.04 1.64 1.41 2i0sB1 LEU 423 HG -0.34 -0.06 -0.33 -0.04 1.64 0.87 2i0sB1 LEU 423 HD13 -0.91 -0.00 -0.02 -0.04 0.93 -0.05 2i0sB1 LEU 423 HD23 -0.41 0.04 -0.03 -0.04 0.89 0.46 2i0sB1 GLN 424 H -0.08 0.15 0.03 -0.55 8.47 8.03 2i0sB1 GLN 424 HA -0.01 0.15 0.84 -0.75 4.36 4.59 2i0sB1 GLN 424 HB2 -0.06 0.22 -0.10 -0.04 2.15 2.16 2i0sB1 GLN 424 HB3 -0.05 -0.10 0.14 -0.04 2.02 1.96 2i0sB1 GLN 424 HG2 0.02 0.01 -0.22 -0.04 2.40 2.17 2i0sB1 GLN 424 HG3 0.03 0.01 0.14 -0.04 2.39 2.53 2i0sB1 GLN 424 HE21 0.10 0.12 0.02 -0.04 6.97 7.16 2i0sB1 GLN 424 HE22 0.07 -0.10 0.02 -0.04 7.69 7.65 2i0sB1 VAL 425 H 0.01 0.30 0.11 -0.55 8.24 8.11 2i0sB1 VAL 425 HA 0.00 0.38 0.92 -0.75 4.13 4.68 2i0sB1 VAL 425 HB -0.03 -0.06 -0.20 -0.04 2.12 1.79 2i0sB1 VAL 425 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.61 2i0sB1 VAL 425 HG23 -0.12 0.01 -0.22 -0.04 0.95 0.58 2i0sB1 GLN 426 H 0.02 0.44 0.27 -0.55 8.47 8.66 2i0sB1 GLN 426 HA 0.05 0.10 0.83 -0.75 4.36 4.59 2i0sB1 GLN 426 HB2 0.11 -0.04 -0.01 -0.04 2.15 2.17 2i0sB1 GLN 426 HB3 0.09 0.10 0.05 -0.04 2.02 2.22 2i0sB1 GLN 426 HG2 0.06 0.06 0.03 -0.04 2.40 2.50 2i0sB1 GLN 426 HG3 0.05 -0.12 -0.58 -0.04 2.39 1.69 2i0sB1 GLN 426 HE21 0.05 0.47 0.00 -0.04 6.97 7.45 2i0sB1 GLN 426 HE22 0.04 -0.11 -0.14 -0.04 7.69 7.44 2i0sB1 PHE 427 H 0.27 0.13 0.11 -0.55 8.34 8.30 2i0sB1 PHE 427 HA 0.09 0.10 0.76 -0.75 4.62 4.82 2i0sB1 PHE 427 HB2 0.03 -0.05 0.02 -0.04 3.15 3.11 2i0sB1 PHE 427 HB3 0.06 0.25 -0.11 -0.04 3.06 3.23 2i0sB1 PHE 427 HD2 -0.04 0.11 -0.13 -0.04 7.28 7.18 2i0sB1 PHE 427 HE2 -0.57 0.01 -0.24 -0.04 7.38 6.54 2i0sB1 PHE 427 HZ -0.28 -0.01 -0.24 -0.04 7.32 6.75 2i0sB1 HIS 428 H 0.39 0.67 0.25 -0.55 8.41 9.18 2i0sB1 HIS 428 HA 0.30 0.04 0.61 -0.75 4.63 4.83 2i0sB1 HIS 428 HB2 0.26 -0.05 0.07 -0.04 3.26 3.50 2i0sB1 HIS 428 HB3 0.19 0.08 0.06 -0.04 3.20 3.48 2i0sB1 HIS 428 HD2 0.09 0.30 -0.24 -0.04 6.97 7.07 2i0sB1 HIS 428 HE1 0.09 -0.08 -0.08 -0.04 7.75 7.63 2i0sB1 PRO 429 HA 0.08 -0.05 0.31 -0.51 4.44 4.26 2i0sB1 PRO 429 HB2 0.02 0.15 -0.15 -0.04 2.28 2.25 2i0sB1 PRO 429 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 2i0sB1 PRO 429 HG2 -0.09 -0.08 0.03 -0.04 2.03 1.84 2i0sB1 PRO 429 HG3 -0.13 0.17 -0.00 -0.04 2.03 2.03 2i0sB1 PRO 429 HD2 -0.76 0.00 0.19 -0.04 3.68 3.07 2i0sB1 PRO 429 HD3 -0.16 0.17 0.20 -0.04 3.65 3.82 2i0sB1 VAL 430 H 0.05 0.14 0.17 -0.55 8.24 8.05 2i0sB1 VAL 430 HA 0.08 0.12 0.75 -0.75 4.13 4.33 2i0sB1 VAL 430 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 2i0sB1 VAL 430 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2i0sB1 VAL 430 HG23 0.10 0.05 -0.11 -0.04 0.95 0.94 2i0sB1 GLY 431 H 0.04 0.12 0.06 -0.55 8.43 8.10 2i0sB1 GLY 431 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2i0sB1 GLY 431 HA3 0.01 -0.02 0.32 -0.51 4.01 3.82 2i0sB1 GLY 432 H 0.00 0.08 0.19 -0.55 8.43 8.16 2i0sB1 GLY 432 HA2 -0.00 -0.05 0.37 -0.51 4.01 3.82 2i0sB1 GLY 432 HA3 0.00 0.13 0.57 -0.51 4.01 4.21 2i0sB1 THR 433 H 0.01 -0.16 -0.30 -0.55 8.28 7.27 2i0sB1 THR 433 HA 0.01 0.18 0.29 -0.75 4.39 4.12 2i0sB1 THR 433 HB 0.01 -0.05 0.04 -0.04 4.32 4.27 2i0sB1 THR 433 HG23 0.01 0.01 0.02 -0.04 1.22 1.22