============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 2 1.000 -5.671 11.996 145.813 -99.200 -91.000 TYR 25 0.840 2.640 19.681 131.233 -99.200 -91.000 TYR 27 0.840 6.532 24.179 127.549 -99.200 -91.000 PHE 44 1.000 -10.011 0.229 128.802 -99.200 -91.000 HIS 47 0.900 -1.462 -6.912 123.131 -99.200 -91.000 PHE 49 1.000 -1.757 -3.473 120.476 -99.200 -91.000 TYR 50 0.840 -4.448 2.725 126.343 -99.200 -91.000 HIS 51 0.900 -1.877 -2.619 130.466 -99.200 -91.000 HIS 61 0.900 -12.948 18.030 147.375 -99.200 -91.000 TRP 62 1.040 -17.694 14.750 140.568 -99.200 -91.000 TRP6 62 1.020 -19.163 13.956 138.894 -99.200 -91.000 HIS 67 0.900 -15.513 16.475 132.618 -99.200 -91.000 PHE 72 1.000 -3.357 10.598 131.190 -99.200 -91.000 TYR 75 0.840 0.508 0.520 133.755 -99.200 -91.000 TYR 76 0.840 4.297 1.763 126.566 -99.200 -91.000 PHE 77 1.000 3.146 -4.617 132.352 -99.200 -91.000 TYR 79 0.840 11.457 -9.791 127.610 -99.200 -91.000 TRP 82 1.040 22.358 -7.400 128.380 -99.200 -91.000 TRP6 82 1.020 21.851 -6.188 126.414 -99.200 -91.000 TYR 88 0.840 8.649 3.811 128.114 -99.200 -91.000 PHE 92 1.000 2.612 11.820 137.084 -99.200 -91.000 PHE 93 1.000 -2.415 17.430 132.718 -99.200 -91.000 TYR 98 0.840 -9.520 18.969 140.820 -99.200 -91.000 PHE 101 1.000 -5.661 19.542 146.592 -99.200 -91.000 HIS 124 0.900 14.267 1.208 131.533 -99.200 -91.000 PHE 125 1.000 11.119 7.824 134.852 -99.200 -91.000 TRP 130 1.040 12.690 21.005 127.882 -99.200 -91.000 TRP6 130 1.020 10.717 21.210 129.170 -99.200 -91.000 PHE 137 1.000 8.815 13.589 141.795 -99.200 -91.000 TYR 138 0.840 10.090 11.161 137.511 -99.200 -91.000 TRP 152 1.040 21.182 3.623 126.290 -99.200 -91.000 TRP6 152 1.020 21.976 2.340 124.469 -99.200 -91.000 PHE 155 1.000 18.808 8.387 116.297 -99.200 -91.000 TYR 161 0.840 11.731 9.326 105.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f5iA1 LYS 3 HA 0.06 -0.05 0.24 -0.75 4.32 3.82 2f5iA1 LYS 3 HB2 0.25 -0.01 -0.01 -0.04 1.87 2.05 2f5iA1 LYS 3 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 2f5iA1 LYS 3 HG2 -0.22 -0.03 0.11 -0.04 1.46 1.29 2f5iA1 LYS 3 HG3 -0.72 0.05 0.08 -0.04 1.46 0.83 2f5iA1 LYS 3 HD2 -0.23 0.01 0.04 -0.04 1.69 1.47 2f5iA1 LYS 3 HD3 0.09 0.03 0.03 -0.04 1.68 1.79 2f5iA1 LYS 3 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 2f5iA1 LYS 3 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 2f5iA1 PHE 4 H -0.28 0.28 0.13 -0.55 8.34 7.93 2f5iA1 PHE 4 HA 0.01 0.13 0.57 -0.75 4.62 4.58 2f5iA1 PHE 4 HB2 -0.00 -0.05 -0.12 -0.04 3.15 2.93 2f5iA1 PHE 4 HB3 0.01 0.19 -0.07 -0.04 3.06 3.15 2f5iA1 PHE 4 HD2 0.02 0.02 -0.40 -0.04 7.28 6.88 2f5iA1 PHE 4 HE2 0.07 0.11 -0.07 -0.04 7.38 7.45 2f5iA1 PHE 4 HZ 0.06 0.01 -0.32 -0.04 7.32 7.04 2f5iA1 VAL 5 H 0.13 0.77 0.34 -0.55 8.24 8.92 2f5iA1 VAL 5 HA -0.05 0.18 1.06 -0.75 4.13 4.57 2f5iA1 VAL 5 HB 0.04 -0.02 0.10 -0.04 2.12 2.20 2f5iA1 VAL 5 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 2f5iA1 VAL 5 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 2f5iA1 ILE 6 H 0.05 0.20 0.16 -0.55 8.25 8.11 2f5iA1 ILE 6 HA 0.10 0.23 0.86 -0.75 4.18 4.62 2f5iA1 ILE 6 HB 0.06 0.02 0.10 -0.04 1.89 2.03 2f5iA1 ILE 6 HG12 0.28 0.01 -0.13 -0.04 1.49 1.61 2f5iA1 ILE 6 HG13 0.14 -0.01 -0.20 -0.04 1.21 1.10 2f5iA1 ILE 6 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.70 2f5iA1 ILE 6 HD13 0.12 -0.01 -0.21 -0.04 0.88 0.73 2f5iA1 ARG 7 H 0.07 0.58 0.36 -0.55 8.46 8.92 2f5iA1 ARG 7 HA 0.06 0.19 0.78 -0.75 4.34 4.61 2f5iA1 ARG 7 HB2 0.05 0.08 0.06 -0.04 1.90 2.05 2f5iA1 ARG 7 HB3 0.04 -0.00 -0.25 -0.04 1.80 1.56 2f5iA1 ARG 7 HG2 0.05 0.04 -0.05 -0.04 1.67 1.67 2f5iA1 ARG 7 HG3 0.06 -0.02 -0.39 -0.04 1.67 1.28 2f5iA1 ARG 7 HD2 0.04 0.07 -0.11 -0.04 3.22 3.18 2f5iA1 ARG 7 HD3 0.04 -0.00 -0.11 -0.04 3.22 3.10 2f5iA1 PRO 8 HA 0.15 0.09 0.72 -0.51 4.44 4.90 2f5iA1 PRO 8 HB2 0.13 0.12 0.10 -0.04 2.28 2.60 2f5iA1 PRO 8 HB3 0.14 0.00 0.14 -0.04 2.02 2.26 2f5iA1 PRO 8 HG2 0.08 0.02 0.16 -0.04 2.03 2.26 2f5iA1 PRO 8 HG3 0.08 0.05 0.11 -0.04 2.03 2.24 2f5iA1 PRO 8 HD2 0.06 0.09 0.25 -0.04 3.68 4.05 2f5iA1 PRO 8 HD3 0.08 0.14 0.17 -0.04 3.65 3.99 2f5iA1 ALA 9 H 0.17 0.55 0.31 -0.55 8.40 8.88 2f5iA1 ALA 9 HA 0.10 -0.02 0.32 -0.75 4.34 3.99 2f5iA1 ALA 9 HB3 0.23 -0.03 -0.02 -0.04 1.41 1.55 2f5iA1 THR 10 H -0.01 0.08 0.21 -0.55 8.28 8.01 2f5iA1 THR 10 HA 0.10 0.31 0.81 -0.75 4.39 4.86 2f5iA1 THR 10 HB -0.06 0.02 0.15 -0.04 4.32 4.39 2f5iA1 THR 10 HG23 0.03 0.06 -0.10 -0.04 1.22 1.17 2f5iA1 ALA 11 H -0.54 0.28 0.15 -0.55 8.40 7.75 2f5iA1 ALA 11 HA -1.52 0.08 0.35 -0.75 4.34 2.50 2f5iA1 ALA 11 HB3 -0.33 0.05 0.12 -0.04 1.41 1.21 2f5iA1 ALA 12 H -0.22 0.08 -0.43 -0.55 8.40 7.29 2f5iA1 ALA 12 HA -0.12 0.10 0.42 -0.75 4.34 3.98 2f5iA1 ALA 12 HB3 -0.07 0.03 0.05 -0.04 1.41 1.37 2f5iA1 ASP 13 H -0.19 0.79 -0.24 -0.55 8.40 8.21 2f5iA1 ASP 13 HA -0.09 0.15 0.76 -0.75 4.63 4.69 2f5iA1 ASP 13 HB2 -0.02 0.08 0.05 -0.04 2.71 2.78 2f5iA1 ASP 13 HB3 -0.04 -0.04 0.10 -0.04 2.70 2.69 2f5iA1 CYS 14 H -0.15 0.48 -0.18 -0.55 8.50 8.10 2f5iA1 CYS 14 HA -0.03 0.03 0.28 -0.75 4.58 4.11 2f5iA1 CYS 14 HB2 -0.07 0.11 0.10 -0.04 2.97 3.06 2f5iA1 CYS 14 HB3 -0.01 -0.05 -0.02 -0.04 2.97 2.85 2f5iA1 SER 15 H -0.08 0.24 -0.23 -0.55 8.46 7.84 2f5iA1 SER 15 HA -0.07 0.02 0.39 -0.75 4.49 4.07 2f5iA1 SER 15 HB2 -0.07 0.04 0.02 -0.04 3.95 3.91 2f5iA1 SER 15 HB3 -0.06 0.03 0.09 -0.04 3.93 3.95 2f5iA1 ASP 16 H -0.13 0.19 -0.22 -0.55 8.40 7.70 2f5iA1 ASP 16 HA -0.23 0.05 0.42 -0.75 4.63 4.12 2f5iA1 ASP 16 HB2 -0.12 0.17 0.16 -0.04 2.71 2.88 2f5iA1 ASP 16 HB3 -0.16 -0.00 0.04 -0.04 2.70 2.54 2f5iA1 ILE 17 H -0.14 0.52 -0.16 -0.55 8.25 7.93 2f5iA1 ILE 17 HA -0.38 0.01 0.31 -0.75 4.18 3.37 2f5iA1 ILE 17 HB -0.16 0.06 0.05 -0.04 1.89 1.80 2f5iA1 ILE 17 HG12 -0.16 -0.01 -0.08 -0.04 1.49 1.20 2f5iA1 ILE 17 HG13 -0.09 0.17 -0.05 -0.04 1.21 1.20 2f5iA1 ILE 17 HG23 -0.58 -0.01 -0.17 -0.04 0.93 0.13 2f5iA1 ILE 17 HD13 0.08 -0.02 -0.20 -0.04 0.88 0.70 2f5iA1 LEU 18 H -0.14 0.68 -0.12 -0.55 8.37 8.24 2f5iA1 LEU 18 HA -0.15 0.02 0.35 -0.75 4.35 3.81 2f5iA1 LEU 18 HB2 -0.09 -0.02 -0.00 -0.04 1.64 1.49 2f5iA1 LEU 18 HB3 -0.09 0.12 0.10 -0.04 1.64 1.73 2f5iA1 LEU 18 HG -0.06 0.02 -0.19 -0.04 1.64 1.37 2f5iA1 LEU 18 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.67 2f5iA1 LEU 18 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.67 2f5iA1 ARG 19 H -0.13 0.53 -0.23 -0.55 8.46 8.08 2f5iA1 ARG 19 HA -0.07 0.00 0.36 -0.75 4.34 3.88 2f5iA1 ARG 19 HB2 -0.13 0.03 0.11 -0.04 1.90 1.87 2f5iA1 ARG 19 HB3 -0.16 0.17 0.23 -0.04 1.80 2.00 2f5iA1 ARG 19 HG2 -0.05 -0.02 -0.23 -0.04 1.67 1.33 2f5iA1 ARG 19 HG3 -0.04 -0.04 0.01 -0.04 1.67 1.56 2f5iA1 ARG 19 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2f5iA1 ARG 19 HD3 -0.15 0.01 -0.03 -0.04 3.22 3.02 2f5iA1 LEU 20 H -0.11 0.71 -0.08 -0.55 8.37 8.35 2f5iA1 LEU 20 HA 0.08 -0.00 0.39 -0.75 4.35 4.07 2f5iA1 LEU 20 HB2 -0.05 0.09 0.00 -0.04 1.64 1.64 2f5iA1 LEU 20 HB3 0.57 -0.08 -0.10 -0.04 1.64 2.00 2f5iA1 LEU 20 HG 0.01 0.17 -0.05 -0.04 1.64 1.73 2f5iA1 LEU 20 HD13 0.24 -0.03 -0.29 -0.04 0.93 0.80 2f5iA1 LEU 20 HD23 0.22 -0.00 -0.13 -0.04 0.89 0.93 2f5iA1 ILE 21 H -0.16 0.50 -0.41 -0.55 8.25 7.63 2f5iA1 ILE 21 HA 0.02 0.01 0.42 -0.75 4.18 3.89 2f5iA1 ILE 21 HB -0.13 0.10 0.17 -0.04 1.89 1.99 2f5iA1 ILE 21 HG12 -0.05 -0.06 -0.07 -0.04 1.49 1.28 2f5iA1 ILE 21 HG13 -0.48 0.24 -0.02 -0.04 1.21 0.91 2f5iA1 ILE 21 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2f5iA1 ILE 21 HD13 -0.22 -0.04 -0.16 -0.04 0.88 0.42 2f5iA1 LYS 22 H -0.08 0.67 -0.05 -0.55 8.42 8.40 2f5iA1 LYS 22 HA -0.06 0.03 0.48 -0.75 4.32 4.02 2f5iA1 LYS 22 HB2 -0.05 0.12 0.17 -0.04 1.87 2.07 2f5iA1 LYS 22 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 2f5iA1 LYS 22 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 2f5iA1 LYS 22 HG3 -0.05 0.03 0.01 -0.04 1.46 1.41 2f5iA1 LYS 22 HD2 -0.04 -0.03 -0.12 -0.04 1.69 1.45 2f5iA1 LYS 22 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.59 2f5iA1 LYS 22 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2f5iA1 LYS 22 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2f5iA1 GLU 23 H -0.09 0.57 -0.13 -0.55 8.60 8.41 2f5iA1 GLU 23 HA -0.07 0.05 0.37 -0.75 4.29 3.89 2f5iA1 GLU 23 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 2f5iA1 GLU 23 HB3 -0.06 0.05 0.10 -0.04 1.99 2.03 2f5iA1 GLU 23 HG2 0.16 -0.03 -0.14 -0.04 2.34 2.29 2f5iA1 GLU 23 HG3 0.04 -0.02 0.08 -0.04 2.34 2.39 2f5iA1 LEU 24 H -0.31 0.31 -0.60 -0.55 8.37 7.22 2f5iA1 LEU 24 HA -1.04 -0.02 0.53 -0.75 4.35 3.08 2f5iA1 LEU 24 HB2 -0.64 -0.05 0.07 -0.04 1.64 0.98 2f5iA1 LEU 24 HB3 -0.17 0.14 0.21 -0.04 1.64 1.77 2f5iA1 LEU 24 HG -0.02 0.04 -0.28 -0.04 1.64 1.34 2f5iA1 LEU 24 HD13 0.00 -0.04 0.03 -0.04 0.93 0.88 2f5iA1 LEU 24 HD23 0.09 -0.02 -0.09 -0.04 0.89 0.83 2f5iA1 ALA 25 H -0.12 0.36 -0.39 -0.55 8.40 7.70 2f5iA1 ALA 25 HA -0.03 0.01 0.43 -0.75 4.34 3.99 2f5iA1 ALA 25 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2f5iA1 LYS 26 H -0.05 0.06 -1.02 -0.55 8.42 6.85 2f5iA1 LYS 26 HA -0.04 0.17 0.84 -0.75 4.32 4.54 2f5iA1 LYS 26 HB2 -0.01 0.09 0.07 -0.04 1.87 1.98 2f5iA1 LYS 26 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 2f5iA1 LYS 26 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.29 2f5iA1 LYS 26 HG3 -0.05 0.28 -0.22 -0.04 1.46 1.43 2f5iA1 LYS 26 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2f5iA1 LYS 26 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 2f5iA1 LYS 26 HE2 -0.02 -0.11 0.06 -0.04 2.99 2.87 2f5iA1 LYS 26 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 2f5iA1 TYR 27 H 0.10 0.19 0.12 -0.55 8.29 8.15 2f5iA1 TYR 27 HA -0.14 0.08 0.52 -0.75 4.56 4.26 2f5iA1 TYR 27 HB2 0.02 -0.03 0.17 -0.04 3.06 3.18 2f5iA1 TYR 27 HB3 -0.01 0.04 0.22 -0.04 2.98 3.19 2f5iA1 TYR 27 HD2 -0.04 0.15 0.06 -0.04 7.15 7.28 2f5iA1 TYR 27 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 2f5iA1 GLU 28 H -0.09 0.03 -0.45 -0.55 8.60 7.54 2f5iA1 GLU 28 HA -0.56 0.04 0.55 -0.75 4.29 3.57 2f5iA1 GLU 28 HB2 -0.07 0.05 -0.08 -0.04 2.09 1.95 2f5iA1 GLU 28 HB3 -0.06 -0.20 0.03 -0.04 1.99 1.72 2f5iA1 GLU 28 HG2 0.15 0.13 0.05 -0.04 2.34 2.63 2f5iA1 GLU 28 HG3 0.04 0.02 -0.06 -0.04 2.34 2.30 2f5iA1 TYR 29 H -0.03 -0.03 0.18 -0.55 8.29 7.85 2f5iA1 TYR 29 HA -0.08 0.34 0.93 -0.75 4.56 5.00 2f5iA1 TYR 29 HB2 -0.15 -0.07 0.07 -0.04 3.06 2.87 2f5iA1 TYR 29 HB3 -0.18 0.03 0.04 -0.04 2.98 2.84 2f5iA1 TYR 29 HD2 -0.19 -0.04 0.00 -0.04 7.15 6.88 2f5iA1 TYR 29 HE2 -0.12 -0.03 -0.00 -0.04 6.85 6.65 2f5iA1 MET 30 H 0.11 -0.00 0.13 -0.55 8.47 8.16 2f5iA1 MET 30 HA 0.06 0.09 0.40 -0.75 4.52 4.31 2f5iA1 MET 30 HB2 0.08 0.02 0.01 -0.04 2.15 2.22 2f5iA1 MET 30 HB3 0.06 0.05 0.06 -0.04 2.03 2.16 2f5iA1 MET 30 HG2 0.19 -0.10 0.08 -0.04 2.63 2.76 2f5iA1 MET 30 HG3 0.12 0.02 0.03 -0.04 2.56 2.69 2f5iA1 MET 30 HE3 0.09 -0.02 -0.12 -0.04 2.10 2.01 2f5iA1 GLU 31 H 0.00 -0.14 -1.01 -0.55 8.60 6.91 2f5iA1 GLU 31 HA -0.02 0.08 0.04 -0.75 4.29 3.64 2f5iA1 GLU 31 HB2 0.01 0.05 -0.21 -0.04 2.09 1.89 2f5iA1 GLU 31 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.93 2f5iA1 GLU 31 HG2 -0.02 0.10 -0.09 -0.04 2.34 2.29 2f5iA1 GLU 31 HG3 0.00 0.16 -0.22 -0.04 2.34 2.24 2f5iA1 GLU 32 H 0.00 0.05 0.11 -0.55 8.60 8.22 2f5iA1 GLU 32 HA 0.00 -0.08 0.42 -0.75 4.29 3.87 2f5iA1 GLU 32 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 2f5iA1 GLU 32 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 2f5iA1 GLU 32 HG2 0.02 0.48 -0.05 -0.04 2.34 2.74 2f5iA1 GLU 32 HG3 0.01 -0.05 0.19 -0.04 2.34 2.44 2f5iA1 GLN 33 H -0.00 0.01 0.08 -0.55 8.47 8.01 2f5iA1 GLN 33 HA -0.01 0.06 0.32 -0.75 4.36 3.97 2f5iA1 GLN 33 HB2 -0.01 0.07 0.05 -0.04 2.15 2.21 2f5iA1 GLN 33 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 2f5iA1 GLN 33 HG2 -0.00 -0.10 0.09 -0.04 2.40 2.34 2f5iA1 GLN 33 HG3 -0.01 0.04 -0.12 -0.04 2.39 2.26 2f5iA1 GLN 33 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2f5iA1 GLN 33 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2f5iA1 VAL 34 H -0.02 0.07 0.15 -0.55 8.24 7.89 2f5iA1 VAL 34 HA -0.02 0.06 0.49 -0.75 4.13 3.91 2f5iA1 VAL 34 HB -0.03 0.00 0.06 -0.04 2.12 2.12 2f5iA1 VAL 34 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2f5iA1 VAL 34 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.85 2f5iA1 ILE 35 H -0.02 0.01 0.21 -0.55 8.25 7.91 2f5iA1 ILE 35 HA -0.02 0.21 0.82 -0.75 4.18 4.44 2f5iA1 ILE 35 HB -0.02 -0.05 0.08 -0.04 1.89 1.87 2f5iA1 ILE 35 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 2f5iA1 ILE 35 HG13 -0.01 0.16 -0.13 -0.04 1.21 1.19 2f5iA1 ILE 35 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2f5iA1 ILE 35 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.80 2f5iA1 LEU 36 H -0.03 -0.05 0.09 -0.55 8.37 7.84 2f5iA1 LEU 36 HA -0.03 0.03 0.37 -0.75 4.35 3.97 2f5iA1 LEU 36 HB2 -0.05 -0.01 0.02 -0.04 1.64 1.56 2f5iA1 LEU 36 HB3 -0.05 0.03 -0.03 -0.04 1.64 1.55 2f5iA1 LEU 36 HG -0.04 -0.01 0.04 -0.04 1.64 1.59 2f5iA1 LEU 36 HD13 -0.09 0.01 -0.07 -0.04 0.93 0.74 2f5iA1 LEU 36 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2f5iA1 THR 37 H -0.02 0.04 0.21 -0.55 8.28 7.97 2f5iA1 THR 37 HA -0.02 0.33 0.85 -0.75 4.39 4.80 2f5iA1 THR 37 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 2f5iA1 THR 37 HG23 -0.01 0.08 -0.06 -0.04 1.22 1.19 2f5iA1 GLU 38 H -0.02 0.27 0.14 -0.55 8.60 8.45 2f5iA1 GLU 38 HA -0.02 0.11 0.37 -0.75 4.29 3.99 2f5iA1 GLU 38 HB2 -0.03 0.07 0.09 -0.04 2.09 2.18 2f5iA1 GLU 38 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 2f5iA1 GLU 38 HG2 -0.02 0.03 -0.16 -0.04 2.34 2.15 2f5iA1 GLU 38 HG3 -0.03 -0.06 -0.14 -0.04 2.34 2.07 2f5iA1 LYS 39 H -0.00 0.09 -0.20 -0.55 8.42 7.75 2f5iA1 LYS 39 HA 0.01 0.11 0.35 -0.75 4.32 4.04 2f5iA1 LYS 39 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 2f5iA1 LYS 39 HB3 0.01 0.03 -0.04 -0.04 1.79 1.74 2f5iA1 LYS 39 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2f5iA1 LYS 39 HG3 0.01 0.06 0.00 -0.04 1.46 1.48 2f5iA1 LYS 39 HD2 0.02 0.03 -0.12 -0.04 1.69 1.57 2f5iA1 LYS 39 HD3 0.02 -0.10 0.11 -0.04 1.68 1.67 2f5iA1 LYS 39 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2f5iA1 LYS 39 HE3 0.01 0.04 -0.00 -0.04 2.99 2.99 2f5iA1 ASP 40 H 0.01 0.09 -0.38 -0.55 8.40 7.57 2f5iA1 ASP 40 HA 0.03 0.12 0.46 -0.75 4.63 4.49 2f5iA1 ASP 40 HB2 -0.00 0.06 0.17 -0.04 2.71 2.90 2f5iA1 ASP 40 HB3 0.01 0.08 -0.01 -0.04 2.70 2.73 2f5iA1 LEU 41 H 0.03 0.37 -0.09 -0.55 8.37 8.13 2f5iA1 LEU 41 HA 0.18 0.06 0.29 -0.75 4.35 4.13 2f5iA1 LEU 41 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2f5iA1 LEU 41 HB3 0.15 -0.01 -0.05 -0.04 1.64 1.68 2f5iA1 LEU 41 HG -0.06 0.01 -0.05 -0.04 1.64 1.49 2f5iA1 LEU 41 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.67 2f5iA1 LEU 41 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 2f5iA1 LEU 42 H 0.09 0.37 -0.37 -0.55 8.37 7.92 2f5iA1 LEU 42 HA 0.28 0.04 0.43 -0.75 4.35 4.34 2f5iA1 LEU 42 HB2 0.06 0.05 0.16 -0.04 1.64 1.86 2f5iA1 LEU 42 HB3 0.06 0.03 0.01 -0.04 1.64 1.69 2f5iA1 LEU 42 HG 0.02 0.22 0.07 -0.04 1.64 1.91 2f5iA1 LEU 42 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2f5iA1 LEU 42 HD23 -0.08 -0.03 0.05 -0.04 0.89 0.79 2f5iA1 GLU 43 H 0.08 0.48 0.01 -0.55 8.60 8.62 2f5iA1 GLU 43 HA 0.07 0.03 0.30 -0.75 4.29 3.94 2f5iA1 GLU 43 HB2 0.05 0.01 0.15 -0.04 2.09 2.26 2f5iA1 GLU 43 HB3 0.06 0.04 0.16 -0.04 1.99 2.20 2f5iA1 GLU 43 HG2 0.07 0.02 -0.15 -0.04 2.34 2.24 2f5iA1 GLU 43 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 2f5iA1 ASP 44 H 0.14 0.64 -0.25 -0.55 8.40 8.38 2f5iA1 ASP 44 HA 0.19 0.14 0.65 -0.75 4.63 4.85 2f5iA1 ASP 44 HB2 0.28 0.05 -0.03 -0.04 2.71 2.97 2f5iA1 ASP 44 HB3 0.26 -0.06 0.04 -0.04 2.70 2.91 2f5iA1 GLY 45 H 0.04 0.32 -0.22 -0.55 8.43 8.03 2f5iA1 GLY 45 HA2 -0.96 0.10 1.06 -0.51 4.01 3.70 2f5iA1 GLY 45 HA3 -1.06 0.01 0.34 -0.51 4.01 2.80 2f5iA1 PHE 46 H 0.04 0.71 0.09 -0.55 8.34 8.63 2f5iA1 PHE 46 HA -0.12 0.23 0.89 -0.75 4.62 4.87 2f5iA1 PHE 46 HB2 -0.04 -0.01 0.17 -0.04 3.15 3.23 2f5iA1 PHE 46 HB3 -0.05 -0.05 0.21 -0.04 3.06 3.13 2f5iA1 PHE 46 HD2 -0.04 0.07 0.02 -0.04 7.28 7.29 2f5iA1 PHE 46 HE2 0.02 0.07 -0.19 -0.04 7.38 7.24 2f5iA1 PHE 46 HZ -0.00 -0.07 -0.37 -0.04 7.32 6.84 2f5iA1 GLY 47 H -0.12 0.12 -0.38 -0.55 8.43 7.51 2f5iA1 GLY 47 HA2 0.02 0.17 0.84 -0.51 4.01 4.52 2f5iA1 GLY 47 HA3 0.01 0.05 0.33 -0.51 4.01 3.88 2f5iA1 GLU 48 H 0.01 0.09 0.10 -0.55 8.60 8.25 2f5iA1 GLU 48 HA -0.01 0.04 0.37 -0.75 4.29 3.94 2f5iA1 GLU 48 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2f5iA1 GLU 48 HB3 0.02 0.00 0.12 -0.04 1.99 2.08 2f5iA1 GLU 48 HG2 0.05 0.02 0.08 -0.04 2.34 2.45 2f5iA1 GLU 48 HG3 0.03 -0.03 0.16 -0.04 2.34 2.46 2f5iA1 HIS 49 H -0.06 0.10 -0.06 -0.55 8.41 7.84 2f5iA1 HIS 49 HA -0.20 0.26 0.88 -0.75 4.63 4.81 2f5iA1 HIS 49 HB2 -0.19 0.01 -0.03 -0.04 3.26 3.02 2f5iA1 HIS 49 HB3 -0.30 -0.10 0.08 -0.04 3.20 2.84 2f5iA1 HIS 49 HD2 -0.19 0.01 0.00 -0.04 6.97 6.74 2f5iA1 HIS 49 HE1 -0.24 -0.05 -0.05 -0.04 7.75 7.36 2f5iA1 PRO 50 HA -0.57 0.09 0.42 -0.51 4.44 3.86 2f5iA1 PRO 50 HB2 -0.88 0.03 0.08 -0.04 2.28 1.46 2f5iA1 PRO 50 HB3 -0.58 0.16 0.11 -0.04 2.02 1.67 2f5iA1 PRO 50 HG2 -0.23 -0.02 0.14 -0.04 2.03 1.87 2f5iA1 PRO 50 HG3 -0.16 0.03 0.09 -0.04 2.03 1.94 2f5iA1 PRO 50 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 2f5iA1 PRO 50 HD3 -0.20 0.24 0.09 -0.04 3.65 3.74 2f5iA1 PHE 51 H -0.30 0.82 0.48 -0.55 8.34 8.79 2f5iA1 PHE 51 HA -0.27 0.15 0.84 -0.75 4.62 4.58 2f5iA1 PHE 51 HB2 -0.07 0.02 0.18 -0.04 3.15 3.24 2f5iA1 PHE 51 HB3 -0.08 -0.09 0.17 -0.04 3.06 3.02 2f5iA1 PHE 51 HD2 -0.05 -0.01 0.11 -0.04 7.28 7.29 2f5iA1 PHE 51 HE2 0.08 -0.05 0.02 -0.04 7.38 7.38 2f5iA1 PHE 51 HZ 0.12 -0.05 0.00 -0.04 7.32 7.35 2f5iA1 TYR 52 H -0.56 0.28 0.06 -0.55 8.29 7.52 2f5iA1 TYR 52 HA 0.11 0.14 0.60 -0.75 4.56 4.65 2f5iA1 TYR 52 HB2 0.11 -0.01 0.06 -0.04 3.06 3.18 2f5iA1 TYR 52 HB3 0.04 0.04 -0.26 -0.04 2.98 2.76 2f5iA1 TYR 52 HD2 -0.03 0.05 -0.40 -0.04 7.15 6.73 2f5iA1 TYR 52 HE2 -0.01 -0.05 -0.18 -0.04 6.85 6.56 2f5iA1 HIS 53 H -0.02 0.92 0.48 -0.55 8.41 9.24 2f5iA1 HIS 53 HA -0.39 0.19 1.01 -0.75 4.63 4.69 2f5iA1 HIS 53 HB2 -1.72 -0.03 0.01 -0.04 3.26 1.48 2f5iA1 HIS 53 HB3 -0.51 -0.01 0.05 -0.04 3.20 2.70 2f5iA1 HIS 53 HD2 -0.10 -0.00 0.02 -0.04 6.97 6.85 2f5iA1 HIS 53 HE1 0.07 0.06 -0.07 -0.04 7.75 7.76 2f5iA1 CYS 54 H 0.05 0.24 0.23 -0.55 8.50 8.47 2f5iA1 CYS 54 HA 0.25 0.40 1.24 -0.75 4.58 5.71 2f5iA1 CYS 54 HB2 0.27 -0.06 0.03 -0.04 2.97 3.17 2f5iA1 CYS 54 HB3 0.25 0.02 -0.05 -0.04 2.97 3.15 2f5iA1 LEU 55 H 0.28 0.54 0.43 -0.55 8.37 9.07 2f5iA1 LEU 55 HA 0.17 0.17 0.85 -0.75 4.35 4.79 2f5iA1 LEU 55 HB2 0.13 -0.08 0.10 -0.04 1.64 1.74 2f5iA1 LEU 55 HB3 0.09 0.03 -0.06 -0.04 1.64 1.66 2f5iA1 LEU 55 HG 0.28 -0.01 -0.18 -0.04 1.64 1.70 2f5iA1 LEU 55 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 2f5iA1 LEU 55 HD23 0.17 0.03 -0.17 -0.04 0.89 0.88 2f5iA1 VAL 56 H 0.11 0.88 0.35 -0.55 8.24 9.04 2f5iA1 VAL 56 HA 0.15 0.22 1.13 -0.75 4.13 4.87 2f5iA1 VAL 56 HB 0.08 0.07 0.01 -0.04 2.12 2.23 2f5iA1 VAL 56 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.70 2f5iA1 VAL 56 HG23 0.10 -0.02 -0.15 -0.04 0.95 0.84 2f5iA1 ALA 57 H 0.06 0.61 0.20 -0.55 8.40 8.72 2f5iA1 ALA 57 HA 0.09 0.21 0.72 -0.75 4.34 4.61 2f5iA1 ALA 57 HB3 -0.04 -0.03 -0.07 -0.04 1.41 1.23 2f5iA1 GLU 58 H 0.08 0.82 0.33 -0.55 8.60 9.28 2f5iA1 GLU 58 HA -0.07 0.41 1.19 -0.75 4.29 5.08 2f5iA1 GLU 58 HB2 -0.01 -0.09 -0.09 -0.04 2.09 1.86 2f5iA1 GLU 58 HB3 0.03 0.05 0.14 -0.04 1.99 2.18 2f5iA1 GLU 58 HG2 0.03 -0.02 -0.29 -0.04 2.34 2.02 2f5iA1 GLU 58 HG3 -0.06 0.06 -0.02 -0.04 2.34 2.28 2f5iA1 VAL 59 H -0.10 0.69 0.37 -0.55 8.24 8.65 2f5iA1 VAL 59 HA 0.12 0.19 0.95 -0.75 4.13 4.63 2f5iA1 VAL 59 HB 0.18 0.06 0.04 -0.04 2.12 2.36 2f5iA1 VAL 59 HG13 -0.07 -0.00 -0.06 -0.04 0.97 0.80 2f5iA1 VAL 59 HG23 -0.11 0.06 -0.09 -0.04 0.95 0.77 2f5iA1 PRO 60 HA 0.17 0.06 0.39 -0.51 4.44 4.55 2f5iA1 PRO 60 HB2 -0.07 -0.12 0.05 -0.04 2.28 2.10 2f5iA1 PRO 60 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2f5iA1 PRO 60 HG2 -0.06 0.13 -0.00 -0.04 2.03 2.06 2f5iA1 PRO 60 HG3 0.02 0.04 -0.02 -0.04 2.03 2.03 2f5iA1 PRO 60 HD2 0.04 0.16 0.19 -0.04 3.68 4.03 2f5iA1 PRO 60 HD3 0.09 0.20 0.09 -0.04 3.65 4.00 2f5iA1 LYS 61 H 0.13 0.15 0.13 -0.55 8.42 8.28 2f5iA1 LYS 61 HA -0.81 0.07 0.28 -0.75 4.32 3.10 2f5iA1 LYS 61 HB2 -0.14 0.01 0.12 -0.04 1.87 1.81 2f5iA1 LYS 61 HB3 -0.13 -0.02 0.06 -0.04 1.79 1.66 2f5iA1 LYS 61 HG2 -0.37 0.04 -0.15 -0.04 1.46 0.95 2f5iA1 LYS 61 HG3 -0.78 0.01 0.06 -0.04 1.46 0.71 2f5iA1 LYS 61 HD2 -0.24 0.01 -0.02 -0.04 1.69 1.41 2f5iA1 LYS 61 HD3 -0.21 -0.01 0.01 -0.04 1.68 1.43 2f5iA1 LYS 61 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2f5iA1 LYS 61 HE3 -0.13 0.01 -0.06 -0.04 2.99 2.78 2f5iA1 GLU 62 H -0.01 -0.08 -0.80 -0.55 8.60 7.16 2f5iA1 GLU 62 HA -0.04 0.11 0.53 -0.75 4.29 4.14 2f5iA1 GLU 62 HB2 -0.13 0.06 -0.03 -0.04 2.09 1.94 2f5iA1 GLU 62 HB3 -0.01 0.02 0.03 -0.04 1.99 1.98 2f5iA1 GLU 62 HG2 -0.07 0.00 -0.05 -0.04 2.34 2.18 2f5iA1 GLU 62 HG3 -0.07 -0.15 -0.07 -0.04 2.34 2.01 2f5iA1 HIS 63 H 0.17 0.15 -0.07 -0.55 8.41 8.11 2f5iA1 HIS 63 HA 0.16 0.18 0.69 -0.75 4.63 4.90 2f5iA1 HIS 63 HB2 0.16 0.01 0.13 -0.04 3.26 3.53 2f5iA1 HIS 63 HB3 0.24 -0.02 0.19 -0.04 3.20 3.57 2f5iA1 HIS 63 HD2 0.05 0.04 -0.36 -0.04 6.97 6.66 2f5iA1 HIS 63 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.71 2f5iA1 TRP 64 H 0.45 0.20 -0.68 -0.55 7.97 7.40 2f5iA1 TRP 64 HA 0.06 0.14 0.38 -0.75 4.62 4.45 2f5iA1 TRP 64 HB2 0.05 0.10 -0.07 -0.04 3.23 3.26 2f5iA1 TRP 64 HB3 0.03 -0.18 -0.01 -0.04 3.23 3.03 2f5iA1 TRP 64 HD1 0.04 0.30 -0.44 -0.04 7.22 7.08 2f5iA1 TRP 64 HE1 0.01 -0.06 -0.38 -0.04 10.20 9.74 2f5iA1 TRP 64 HE3 -0.01 -0.09 -0.29 -0.04 7.59 7.16 2f5iA1 TRP 64 HZ2 0.01 -0.03 -0.05 -0.04 7.44 7.33 2f5iA1 TRP 64 HZ3 0.01 0.09 -0.08 -0.04 7.13 7.10 2f5iA1 TRP 64 HH2 0.02 -0.01 -0.04 -0.04 7.19 7.11 2f5iA1 THR 65 H 0.12 0.29 0.32 -0.55 8.28 8.46 2f5iA1 THR 65 HA 0.26 0.20 0.50 -0.75 4.39 4.59 2f5iA1 THR 65 HB 0.07 -0.24 0.19 -0.04 4.32 4.30 2f5iA1 THR 65 HG23 0.14 -0.18 -0.05 -0.04 1.22 1.09 2f5iA1 PRO 66 HA 0.08 0.15 0.39 -0.51 4.44 4.56 2f5iA1 PRO 66 HB2 0.06 -0.02 0.05 -0.04 2.28 2.32 2f5iA1 PRO 66 HB3 0.05 0.06 0.09 -0.04 2.02 2.19 2f5iA1 PRO 66 HG2 0.07 0.02 0.09 -0.04 2.03 2.17 2f5iA1 PRO 66 HG3 0.07 0.12 0.10 -0.04 2.03 2.28 2f5iA1 PRO 66 HD2 0.14 0.02 0.21 -0.04 3.68 4.01 2f5iA1 PRO 66 HD3 0.19 0.22 0.23 -0.04 3.65 4.24 2f5iA1 GLU 67 H 0.03 0.01 -0.41 -0.55 8.60 7.69 2f5iA1 GLU 67 HA -0.02 0.16 0.52 -0.75 4.29 4.19 2f5iA1 GLU 67 HB2 -0.10 -0.06 -0.08 -0.04 2.09 1.81 2f5iA1 GLU 67 HB3 -0.10 0.03 0.05 -0.04 1.99 1.93 2f5iA1 GLU 67 HG2 0.05 -0.07 -0.05 -0.04 2.34 2.23 2f5iA1 GLU 67 HG3 0.07 -0.00 -0.02 -0.04 2.34 2.34 2f5iA1 GLY 68 H 0.03 0.71 -0.48 -0.55 8.43 8.15 2f5iA1 GLY 68 HA2 0.38 0.09 0.25 -0.51 4.01 4.21 2f5iA1 GLY 68 HA3 0.13 0.12 0.61 -0.51 4.01 4.36 2f5iA1 HIS 69 H 0.04 0.00 0.22 -0.55 8.41 8.12 2f5iA1 HIS 69 HA -0.51 0.21 0.90 -0.75 4.63 4.48 2f5iA1 HIS 69 HB2 -0.13 -0.04 0.03 -0.04 3.26 3.08 2f5iA1 HIS 69 HB3 -0.23 -0.05 0.05 -0.04 3.20 2.92 2f5iA1 HIS 69 HD2 -0.11 0.05 0.05 -0.04 6.97 6.92 2f5iA1 HIS 69 HE1 0.00 0.00 -0.10 -0.04 7.75 7.61 2f5iA1 SER 70 H -0.74 0.15 0.16 -0.55 8.46 7.49 2f5iA1 SER 70 HA -0.87 0.27 0.79 -0.75 4.49 3.93 2f5iA1 SER 70 HB2 -0.32 0.06 0.14 -0.04 3.95 3.79 2f5iA1 SER 70 HB3 -1.28 0.05 -0.01 -0.04 3.93 2.66 2f5iA1 ILE 71 H -0.29 0.02 -0.03 -0.55 8.25 7.41 2f5iA1 ILE 71 HA -0.14 0.42 1.01 -0.75 4.18 4.72 2f5iA1 ILE 71 HB -0.16 -0.05 0.17 -0.04 1.89 1.80 2f5iA1 ILE 71 HG12 -0.19 -0.10 0.02 -0.04 1.49 1.19 2f5iA1 ILE 71 HG13 -0.11 -0.02 0.01 -0.04 1.21 1.06 2f5iA1 ILE 71 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 2f5iA1 ILE 71 HD13 -0.10 0.04 -0.28 -0.04 0.88 0.50 2f5iA1 VAL 72 H -0.17 0.67 0.28 -0.55 8.24 8.47 2f5iA1 VAL 72 HA -0.18 0.18 0.97 -0.75 4.13 4.34 2f5iA1 VAL 72 HB -0.60 -0.09 0.14 -0.04 2.12 1.53 2f5iA1 VAL 72 HG13 -0.87 0.04 -0.23 -0.04 0.97 -0.13 2f5iA1 VAL 72 HG23 -0.28 0.02 -0.14 -0.04 0.95 0.52 2f5iA1 GLY 73 H -0.00 0.27 0.10 -0.55 8.43 8.25 2f5iA1 GLY 73 HA2 0.04 0.12 0.54 -0.51 4.01 4.21 2f5iA1 GLY 73 HA3 -0.03 0.03 0.46 -0.51 4.01 3.96 2f5iA1 PHE 74 H 0.01 0.68 0.38 -0.55 8.34 8.86 2f5iA1 PHE 74 HA 0.07 0.21 0.67 -0.75 4.62 4.82 2f5iA1 PHE 74 HB2 0.08 0.12 0.18 -0.04 3.15 3.49 2f5iA1 PHE 74 HB3 0.06 -0.04 -0.35 -0.04 3.06 2.69 2f5iA1 PHE 74 HD2 0.12 0.03 -0.30 -0.04 7.28 7.09 2f5iA1 PHE 74 HE2 0.05 0.04 -0.30 -0.04 7.38 7.14 2f5iA1 PHE 74 HZ 0.01 0.03 -0.19 -0.04 7.32 7.13 2f5iA1 ALA 75 H 0.28 0.53 0.40 -0.55 8.40 9.06 2f5iA1 ALA 75 HA -0.06 0.21 1.11 -0.75 4.34 4.85 2f5iA1 ALA 75 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2f5iA1 MET 76 H 0.16 0.89 0.43 -0.55 8.47 9.40 2f5iA1 MET 76 HA 0.28 0.35 1.23 -0.75 4.52 5.63 2f5iA1 MET 76 HB2 0.43 -0.05 -0.05 -0.04 2.15 2.44 2f5iA1 MET 76 HB3 0.27 -0.09 0.14 -0.04 2.03 2.31 2f5iA1 MET 76 HG2 0.25 0.03 -0.18 -0.04 2.63 2.69 2f5iA1 MET 76 HG3 0.19 0.06 -0.00 -0.04 2.56 2.76 2f5iA1 MET 76 HE3 -0.48 -0.01 -0.12 -0.04 2.10 1.45 2f5iA1 TYR 77 H -0.01 0.82 0.46 -0.55 8.29 9.01 2f5iA1 TYR 77 HA -0.18 0.10 1.05 -0.75 4.56 4.77 2f5iA1 TYR 77 HB2 -0.21 0.15 0.12 -0.04 3.06 3.08 2f5iA1 TYR 77 HB3 -0.08 -0.09 -0.19 -0.04 2.98 2.57 2f5iA1 TYR 77 HD2 -0.27 -0.00 -0.24 -0.04 7.15 6.60 2f5iA1 TYR 77 HE2 -0.26 0.01 -0.22 -0.04 6.85 6.34 2f5iA1 TYR 78 H -0.24 0.62 0.45 -0.55 8.29 8.56 2f5iA1 TYR 78 HA -0.12 0.07 0.47 -0.75 4.56 4.23 2f5iA1 TYR 78 HB2 0.12 0.07 0.13 -0.04 3.06 3.34 2f5iA1 TYR 78 HB3 0.10 0.08 0.13 -0.04 2.98 3.26 2f5iA1 TYR 78 HD2 0.12 0.05 -0.29 -0.04 7.15 6.99 2f5iA1 TYR 78 HE2 -0.12 -0.04 -0.11 -0.04 6.85 6.53 2f5iA1 PHE 79 H 0.34 0.21 0.18 -0.55 8.34 8.52 2f5iA1 PHE 79 HA 0.20 0.22 1.11 -0.75 4.62 5.38 2f5iA1 PHE 79 HB2 0.16 -0.03 0.14 -0.04 3.15 3.38 2f5iA1 PHE 79 HB3 0.14 0.11 0.13 -0.04 3.06 3.40 2f5iA1 PHE 79 HD2 0.08 0.08 -0.03 -0.04 7.28 7.37 2f5iA1 PHE 79 HE2 -0.14 0.02 -0.11 -0.04 7.38 7.10 2f5iA1 PHE 79 HZ 0.03 0.00 -0.10 -0.04 7.32 7.22 2f5iA1 THR 80 H 0.29 0.52 0.28 -0.55 8.28 8.82 2f5iA1 THR 80 HA 0.23 0.19 0.81 -0.75 4.39 4.85 2f5iA1 THR 80 HB 0.21 0.00 -0.15 -0.04 4.32 4.35 2f5iA1 THR 80 HG23 0.09 0.01 -0.27 -0.04 1.22 1.02 2f5iA1 TYR 81 H 0.18 0.24 0.16 -0.55 8.29 8.31 2f5iA1 TYR 81 HA 0.05 0.22 0.75 -0.75 4.56 4.83 2f5iA1 TYR 81 HB2 0.05 0.01 -0.21 -0.04 3.06 2.87 2f5iA1 TYR 81 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.86 2f5iA1 TYR 81 HD2 0.02 0.03 -0.17 -0.04 7.15 6.99 2f5iA1 TYR 81 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 2f5iA1 ASP 82 H -0.48 0.47 0.13 -0.55 8.40 7.98 2f5iA1 ASP 82 HA 0.08 0.22 0.87 -0.75 4.63 5.05 2f5iA1 ASP 82 HB2 -0.04 0.06 -0.08 -0.04 2.71 2.61 2f5iA1 ASP 82 HB3 -0.06 0.02 0.16 -0.04 2.70 2.78 2f5iA1 PRO 83 HA -0.02 0.10 0.36 -0.51 4.44 4.37 2f5iA1 PRO 83 HB2 -0.83 0.03 0.01 -0.04 2.28 1.45 2f5iA1 PRO 83 HB3 -0.30 0.06 0.08 -0.04 2.02 1.82 2f5iA1 PRO 83 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 2f5iA1 PRO 83 HG3 0.03 0.06 0.05 -0.04 2.03 2.14 2f5iA1 PRO 83 HD2 0.50 0.07 0.19 -0.04 3.68 4.40 2f5iA1 PRO 83 HD3 0.16 0.22 0.24 -0.04 3.65 4.24 2f5iA1 TRP 84 H 0.51 -0.00 -0.32 -0.55 7.97 7.61 2f5iA1 TRP 84 HA -0.00 0.19 0.65 -0.75 4.62 4.71 2f5iA1 TRP 84 HB2 -0.00 -0.07 0.05 -0.04 3.23 3.17 2f5iA1 TRP 84 HB3 0.00 0.05 -0.06 -0.04 3.23 3.19 2f5iA1 TRP 84 HD1 0.02 0.03 0.01 -0.04 7.22 7.23 2f5iA1 TRP 84 HE1 0.03 0.01 -0.02 -0.04 10.20 10.19 2f5iA1 TRP 84 HE3 0.00 -0.08 0.03 -0.04 7.59 7.50 2f5iA1 TRP 84 HZ2 0.06 0.01 -0.02 -0.04 7.44 7.45 2f5iA1 TRP 84 HZ3 0.01 0.01 0.02 -0.04 7.13 7.13 2f5iA1 TRP 84 HH2 0.07 0.01 -0.00 -0.04 7.19 7.22 2f5iA1 ILE 85 H 0.11 -0.04 -0.03 -0.55 8.25 7.74 2f5iA1 ILE 85 HA 0.04 0.29 1.06 -0.75 4.18 4.81 2f5iA1 ILE 85 HB 0.09 -0.03 -0.15 -0.04 1.89 1.76 2f5iA1 ILE 85 HG12 -0.00 0.01 -0.00 -0.04 1.49 1.46 2f5iA1 ILE 85 HG13 0.02 0.04 0.15 -0.04 1.21 1.39 2f5iA1 ILE 85 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 2f5iA1 ILE 85 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.85 2f5iA1 GLY 86 H -0.24 0.38 0.21 -0.55 8.43 8.24 2f5iA1 GLY 86 HA2 -1.07 0.02 0.34 -0.51 4.01 2.79 2f5iA1 GLY 86 HA3 -0.27 0.25 1.00 -0.51 4.01 4.47 2f5iA1 LYS 87 H -0.13 0.17 0.24 -0.55 8.42 8.15 2f5iA1 LYS 87 HA 0.06 0.15 0.57 -0.75 4.32 4.35 2f5iA1 LYS 87 HB2 0.14 -0.06 0.21 -0.04 1.87 2.11 2f5iA1 LYS 87 HB3 0.03 0.18 0.14 -0.04 1.79 2.09 2f5iA1 LYS 87 HG2 0.19 0.04 -0.04 -0.04 1.46 1.60 2f5iA1 LYS 87 HG3 0.16 -0.04 0.09 -0.04 1.46 1.63 2f5iA1 LYS 87 HD2 -0.08 0.20 -0.12 -0.04 1.69 1.64 2f5iA1 LYS 87 HD3 -0.45 -0.10 -0.02 -0.04 1.68 1.07 2f5iA1 LYS 87 HE2 -0.06 -0.10 0.03 -0.04 2.99 2.82 2f5iA1 LYS 87 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 2f5iA1 LEU 88 H 0.14 0.53 0.34 -0.55 8.37 8.83 2f5iA1 LEU 88 HA 0.04 0.15 0.95 -0.75 4.35 4.74 2f5iA1 LEU 88 HB2 -0.03 -0.14 -0.14 -0.04 1.64 1.29 2f5iA1 LEU 88 HB3 -0.12 0.07 0.00 -0.04 1.64 1.55 2f5iA1 LEU 88 HG -0.12 0.15 -0.29 -0.04 1.64 1.34 2f5iA1 LEU 88 HD13 -0.50 -0.03 -0.20 -0.04 0.93 0.16 2f5iA1 LEU 88 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.64 2f5iA1 LEU 89 H 0.07 0.62 0.39 -0.55 8.37 8.90 2f5iA1 LEU 89 HA 0.06 0.16 0.86 -0.75 4.35 4.68 2f5iA1 LEU 89 HB2 0.09 0.05 0.01 -0.04 1.64 1.75 2f5iA1 LEU 89 HB3 0.00 -0.05 0.11 -0.04 1.64 1.65 2f5iA1 LEU 89 HG -0.19 0.03 -0.11 -0.04 1.64 1.32 2f5iA1 LEU 89 HD13 -0.19 -0.03 -0.13 -0.04 0.93 0.54 2f5iA1 LEU 89 HD23 -0.24 -0.03 -0.18 -0.04 0.89 0.40 2f5iA1 TYR 90 H -0.02 0.79 0.38 -0.55 8.29 8.89 2f5iA1 TYR 90 HA -0.01 0.22 1.07 -0.75 4.56 5.09 2f5iA1 TYR 90 HB2 -0.00 -0.06 -0.15 -0.04 3.06 2.80 2f5iA1 TYR 90 HB3 -0.48 -0.00 0.04 -0.04 2.98 2.49 2f5iA1 TYR 90 HD2 -0.28 -0.07 -0.29 -0.04 7.15 6.46 2f5iA1 TYR 90 HE2 0.11 -0.03 -0.15 -0.04 6.85 6.74 2f5iA1 LEU 91 H -0.34 0.69 0.26 -0.55 8.37 8.43 2f5iA1 LEU 91 HA -0.06 0.08 0.79 -0.75 4.35 4.41 2f5iA1 LEU 91 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.46 2f5iA1 LEU 91 HB3 -0.15 0.06 0.16 -0.04 1.64 1.67 2f5iA1 LEU 91 HG -0.06 -0.03 -0.29 -0.04 1.64 1.22 2f5iA1 LEU 91 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 2f5iA1 LEU 91 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.50 2f5iA1 GLU 92 H 0.01 0.55 0.46 -0.55 8.60 9.07 2f5iA1 GLU 92 HA 0.28 0.03 0.54 -0.75 4.29 4.39 2f5iA1 GLU 92 HB2 0.28 -0.01 -0.01 -0.04 2.09 2.31 2f5iA1 GLU 92 HB3 0.20 0.07 0.04 -0.04 1.99 2.27 2f5iA1 GLU 92 HG2 0.32 -0.01 -0.08 -0.04 2.34 2.53 2f5iA1 GLU 92 HG3 0.21 -0.03 -0.26 -0.04 2.34 2.22 2f5iA1 ASP 93 H 0.10 0.42 0.28 -0.55 8.40 8.66 2f5iA1 ASP 93 HA 0.04 0.12 0.39 -0.75 4.63 4.41 2f5iA1 ASP 93 HB2 0.13 0.02 -0.43 -0.04 2.71 2.39 2f5iA1 ASP 93 HB3 0.08 -0.06 -0.13 -0.04 2.70 2.55 2f5iA1 PHE 94 H -0.13 0.30 0.10 -0.55 8.34 8.05 2f5iA1 PHE 94 HA -0.54 0.27 0.82 -0.75 4.62 4.41 2f5iA1 PHE 94 HB2 -0.18 -0.01 0.23 -0.04 3.15 3.15 2f5iA1 PHE 94 HB3 -0.14 -0.05 -0.32 -0.04 3.06 2.51 2f5iA1 PHE 94 HD2 -0.17 0.07 -0.20 -0.04 7.28 6.94 2f5iA1 PHE 94 HE2 -0.20 -0.04 -0.12 -0.04 7.38 6.98 2f5iA1 PHE 94 HZ -0.25 -0.06 -0.11 -0.04 7.32 6.86 2f5iA1 PHE 95 H -0.52 0.49 0.32 -0.55 8.34 8.08 2f5iA1 PHE 95 HA -0.49 0.17 0.88 -0.75 4.62 4.42 2f5iA1 PHE 95 HB2 -0.30 0.03 -0.07 -0.04 3.15 2.77 2f5iA1 PHE 95 HB3 -0.26 -0.02 0.01 -0.04 3.06 2.74 2f5iA1 PHE 95 HD2 -0.33 -0.02 -0.09 -0.04 7.28 6.80 2f5iA1 PHE 95 HE2 -0.29 -0.02 -0.08 -0.04 7.38 6.95 2f5iA1 PHE 95 HZ -0.09 -0.04 -0.09 -0.04 7.32 7.05 2f5iA1 VAL 96 H -1.08 0.29 0.12 -0.55 8.24 7.02 2f5iA1 VAL 96 HA -0.31 0.15 1.01 -0.75 4.13 4.21 2f5iA1 VAL 96 HB -0.27 0.00 0.07 -0.04 2.12 1.88 2f5iA1 VAL 96 HG13 -0.13 0.02 -0.13 -0.04 0.97 0.69 2f5iA1 VAL 96 HG23 0.04 -0.05 -0.24 -0.04 0.95 0.66 2f5iA1 MET 97 H -0.25 0.50 0.14 -0.55 8.47 8.31 2f5iA1 MET 97 HA -0.24 0.00 0.34 -0.75 4.52 3.87 2f5iA1 MET 97 HB2 0.10 0.04 0.11 -0.04 2.15 2.37 2f5iA1 MET 97 HB3 0.16 -0.06 0.04 -0.04 2.03 2.13 2f5iA1 MET 97 HG2 0.19 -0.01 0.00 -0.04 2.63 2.77 2f5iA1 MET 97 HG3 -0.00 0.06 -0.03 -0.04 2.56 2.55 2f5iA1 MET 97 HE3 0.14 -0.02 0.00 -0.04 2.10 2.19 2f5iA1 SER 98 H 0.02 0.13 0.19 -0.55 8.46 8.25 2f5iA1 SER 98 HA -0.06 0.13 0.46 -0.75 4.49 4.27 2f5iA1 SER 98 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 2f5iA1 SER 98 HB3 0.05 0.05 0.19 -0.04 3.93 4.18 2f5iA1 ASP 99 H 0.04 0.09 -0.02 -0.55 8.40 7.96 2f5iA1 ASP 99 HA -0.07 0.10 0.34 -0.75 4.63 4.24 2f5iA1 ASP 99 HB2 -0.22 -0.00 0.00 -0.04 2.71 2.45 2f5iA1 ASP 99 HB3 -0.28 0.07 0.09 -0.04 2.70 2.54 2f5iA1 TYR 100 H 0.16 0.31 -0.73 -0.55 8.29 7.49 2f5iA1 TYR 100 HA 0.34 0.21 0.85 -0.75 4.56 5.22 2f5iA1 TYR 100 HB2 -0.06 0.06 0.01 -0.04 3.06 3.03 2f5iA1 TYR 100 HB3 -0.05 -0.07 0.13 -0.04 2.98 2.94 2f5iA1 TYR 100 HD2 -0.08 -0.06 -0.08 -0.04 7.15 6.89 2f5iA1 TYR 100 HE2 0.01 0.04 -0.03 -0.04 6.85 6.84 2f5iA1 ARG 101 H 0.02 0.64 -0.10 -0.55 8.46 8.47 2f5iA1 ARG 101 HA -0.04 -0.06 0.65 -0.75 4.34 4.14 2f5iA1 ARG 101 HB2 -0.14 0.18 -0.04 -0.04 1.90 1.86 2f5iA1 ARG 101 HB3 -0.08 0.13 0.27 -0.04 1.80 2.08 2f5iA1 ARG 101 HG2 -0.09 -0.00 0.15 -0.04 1.67 1.69 2f5iA1 ARG 101 HG3 -0.11 -0.13 0.03 -0.04 1.67 1.41 2f5iA1 ARG 101 HD2 -0.16 -0.05 0.05 -0.04 3.22 3.02 2f5iA1 ARG 101 HD3 -0.28 0.02 0.06 -0.04 3.22 2.99 2f5iA1 GLY 102 H -0.03 0.07 -0.05 -0.55 8.43 7.88 2f5iA1 GLY 102 HA2 -0.16 0.06 0.43 -0.51 4.01 3.83 2f5iA1 GLY 102 HA3 -0.36 0.14 0.31 -0.51 4.01 3.59 2f5iA1 PHE 103 H 0.09 0.01 0.16 -0.55 8.34 8.04 2f5iA1 PHE 103 HA 0.06 0.32 0.94 -0.75 4.62 5.20 2f5iA1 PHE 103 HB2 -0.02 -0.03 0.08 -0.04 3.15 3.14 2f5iA1 PHE 103 HB3 0.20 0.07 0.17 -0.04 3.06 3.46 2f5iA1 PHE 103 HD2 0.03 0.06 -0.01 -0.04 7.28 7.31 2f5iA1 PHE 103 HE2 -0.07 0.10 0.02 -0.04 7.38 7.39 2f5iA1 PHE 103 HZ -0.11 0.04 -0.01 -0.04 7.32 7.19 2f5iA1 GLY 104 H 0.04 0.07 -0.15 -0.55 8.43 7.84 2f5iA1 GLY 104 HA2 0.09 0.00 0.24 -0.51 4.01 3.83 2f5iA1 GLY 104 HA3 0.19 0.26 0.45 -0.51 4.01 4.41 2f5iA1 ILE 105 H -0.15 0.08 -0.29 -0.55 8.25 7.35 2f5iA1 ILE 105 HA -0.21 0.15 0.25 -0.75 4.18 3.62 2f5iA1 ILE 105 HB -0.22 -0.06 0.09 -0.04 1.89 1.66 2f5iA1 ILE 105 HG12 -2.08 0.04 -0.11 -0.04 1.49 -0.69 2f5iA1 ILE 105 HG13 -1.06 -0.03 -0.06 -0.04 1.21 0.02 2f5iA1 ILE 105 HG23 -0.17 0.01 -0.26 -0.04 0.93 0.47 2f5iA1 ILE 105 HD13 -0.31 0.08 -0.04 -0.04 0.88 0.56 2f5iA1 GLY 106 H -0.03 0.11 -0.14 -0.55 8.43 7.82 2f5iA1 GLY 106 HA2 -0.16 0.07 0.25 -0.51 4.01 3.66 2f5iA1 GLY 106 HA3 0.10 0.09 0.20 -0.51 4.01 3.89 2f5iA1 SER 107 H 0.03 0.04 -0.34 -0.55 8.46 7.65 2f5iA1 SER 107 HA 0.06 0.05 0.32 -0.75 4.49 4.17 2f5iA1 SER 107 HB2 0.10 -0.05 0.04 -0.04 3.95 3.99 2f5iA1 SER 107 HB3 0.08 0.12 0.03 -0.04 3.93 4.11 2f5iA1 GLU 108 H 0.06 0.58 -0.29 -0.55 8.60 8.39 2f5iA1 GLU 108 HA 0.04 0.04 0.48 -0.75 4.29 4.09 2f5iA1 GLU 108 HB2 0.23 0.08 0.06 -0.04 2.09 2.41 2f5iA1 GLU 108 HB3 0.21 0.09 0.10 -0.04 1.99 2.34 2f5iA1 GLU 108 HG2 0.14 -0.01 -0.02 -0.04 2.34 2.41 2f5iA1 GLU 108 HG3 0.06 -0.08 -0.05 -0.04 2.34 2.23 2f5iA1 ILE 109 H -0.10 0.54 -0.11 -0.55 8.25 8.02 2f5iA1 ILE 109 HA -0.10 -0.02 0.33 -0.75 4.18 3.65 2f5iA1 ILE 109 HB -0.58 0.23 0.14 -0.04 1.89 1.63 2f5iA1 ILE 109 HG12 -0.08 -0.06 -0.18 -0.04 1.49 1.13 2f5iA1 ILE 109 HG13 -0.10 0.19 -0.14 -0.04 1.21 1.11 2f5iA1 ILE 109 HG23 -0.40 -0.02 -0.23 -0.04 0.93 0.24 2f5iA1 ILE 109 HD13 -0.13 -0.04 -0.28 -0.04 0.88 0.40 2f5iA1 LEU 110 H -0.23 0.50 -0.18 -0.55 8.37 7.92 2f5iA1 LEU 110 HA -0.17 -0.01 0.34 -0.75 4.35 3.75 2f5iA1 LEU 110 HB2 -0.04 0.12 0.09 -0.04 1.64 1.77 2f5iA1 LEU 110 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 2f5iA1 LEU 110 HG 0.10 -0.02 -0.07 -0.04 1.64 1.61 2f5iA1 LEU 110 HD13 0.12 0.00 -0.04 -0.04 0.93 0.97 2f5iA1 LEU 110 HD23 -0.43 0.03 -0.10 -0.04 0.89 0.35 2f5iA1 LYS 111 H -0.05 0.33 -0.44 -0.55 8.42 7.71 2f5iA1 LYS 111 HA -0.03 0.05 0.43 -0.75 4.32 4.03 2f5iA1 LYS 111 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 2f5iA1 LYS 111 HB3 -0.01 0.15 0.18 -0.04 1.79 2.06 2f5iA1 LYS 111 HG2 -0.01 -0.04 -0.16 -0.04 1.46 1.20 2f5iA1 LYS 111 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 2f5iA1 LYS 111 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2f5iA1 LYS 111 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.58 2f5iA1 LYS 111 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2f5iA1 LYS 111 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2f5iA1 ASN 112 H -0.05 0.54 -0.05 -0.55 8.53 8.43 2f5iA1 ASN 112 HA -0.03 0.04 0.43 -0.75 4.76 4.45 2f5iA1 ASN 112 HB2 -0.04 0.08 0.13 -0.04 2.88 3.01 2f5iA1 ASN 112 HB3 -0.02 -0.05 -0.07 -0.04 2.79 2.60 2f5iA1 ASN 112 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 2f5iA1 ASN 112 HD22 -0.01 0.35 0.10 -0.04 7.74 8.14 2f5iA1 LEU 113 H -0.12 0.61 -0.19 -0.55 8.37 8.13 2f5iA1 LEU 113 HA -0.28 0.00 0.37 -0.75 4.35 3.69 2f5iA1 LEU 113 HB2 -0.15 0.12 0.07 -0.04 1.64 1.64 2f5iA1 LEU 113 HB3 -0.22 -0.04 -0.08 -0.04 1.64 1.26 2f5iA1 LEU 113 HG -0.18 0.19 -0.05 -0.04 1.64 1.56 2f5iA1 LEU 113 HD13 -0.18 -0.03 -0.14 -0.04 0.93 0.55 2f5iA1 LEU 113 HD23 -0.29 -0.03 -0.13 -0.04 0.89 0.40 2f5iA1 SER 114 H -0.07 0.58 -0.21 -0.55 8.46 8.21 2f5iA1 SER 114 HA -0.04 -0.01 0.33 -0.75 4.49 4.03 2f5iA1 SER 114 HB2 -0.03 0.17 0.19 -0.04 3.95 4.24 2f5iA1 SER 114 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.85 2f5iA1 GLN 115 H -0.04 0.39 -0.41 -0.55 8.47 7.86 2f5iA1 GLN 115 HA -0.01 0.03 0.49 -0.75 4.36 4.11 2f5iA1 GLN 115 HB2 -0.02 0.15 0.15 -0.04 2.15 2.39 2f5iA1 GLN 115 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.93 2f5iA1 GLN 115 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 2f5iA1 GLN 115 HG3 -0.02 0.32 0.04 -0.04 2.39 2.69 2f5iA1 GLN 115 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 2f5iA1 GLN 115 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2f5iA1 VAL 116 H -0.08 0.50 -0.10 -0.55 8.24 8.01 2f5iA1 VAL 116 HA 0.01 0.00 0.41 -0.75 4.13 3.80 2f5iA1 VAL 116 HB -0.27 0.13 0.15 -0.04 2.12 2.09 2f5iA1 VAL 116 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.73 2f5iA1 VAL 116 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 2f5iA1 ALA 117 H -0.05 0.53 -0.31 -0.55 8.40 8.03 2f5iA1 ALA 117 HA 0.08 -0.03 0.25 -0.75 4.34 3.88 2f5iA1 ALA 117 HB3 -0.00 0.05 -0.01 -0.04 1.41 1.41 2f5iA1 MET 118 H 0.00 0.34 -0.29 -0.55 8.47 7.97 2f5iA1 MET 118 HA 0.01 0.10 0.57 -0.75 4.52 4.44 2f5iA1 MET 118 HB2 0.00 0.05 0.20 -0.04 2.15 2.36 2f5iA1 MET 118 HB3 0.01 -0.05 0.04 -0.04 2.03 1.98 2f5iA1 MET 118 HG2 0.00 0.32 0.10 -0.04 2.63 3.01 2f5iA1 MET 118 HG3 0.00 -0.07 0.02 -0.04 2.56 2.46 2f5iA1 MET 118 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2f5iA1 ARG 119 H 0.01 0.60 0.03 -0.55 8.46 8.55 2f5iA1 ARG 119 HA 0.01 0.00 0.36 -0.75 4.34 3.96 2f5iA1 ARG 119 HB2 0.01 -0.06 0.10 -0.04 1.90 1.90 2f5iA1 ARG 119 HB3 0.01 -0.01 0.13 -0.04 1.80 1.89 2f5iA1 ARG 119 HG2 0.03 0.17 0.25 -0.04 1.67 2.08 2f5iA1 ARG 119 HG3 0.04 -0.00 -0.16 -0.04 1.67 1.50 2f5iA1 ARG 119 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 2f5iA1 ARG 119 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.14 2f5iA1 CYS 120 H 0.03 0.32 -0.58 -0.55 8.50 7.72 2f5iA1 CYS 120 HA -0.06 0.16 0.87 -0.75 4.58 4.80 2f5iA1 CYS 120 HB2 0.11 0.05 -0.04 -0.04 2.97 3.05 2f5iA1 CYS 120 HB3 -0.30 -0.07 0.08 -0.04 2.97 2.64 2f5iA1 ARG 121 H 0.00 0.46 -0.32 -0.55 8.46 8.05 2f5iA1 ARG 121 HA 0.01 0.07 0.30 -0.75 4.34 3.96 2f5iA1 CYS 122 H 0.04 0.59 -0.02 -0.55 8.50 8.56 2f5iA1 CYS 122 HA 0.04 0.28 0.70 -0.75 4.58 4.84 2f5iA1 CYS 122 HB2 0.08 0.04 0.09 -0.04 2.97 3.13 2f5iA1 CYS 122 HB3 0.08 -0.05 0.03 -0.04 2.97 2.99 2f5iA1 SER 123 H 0.01 0.41 0.21 -0.55 8.46 8.54 2f5iA1 SER 123 HA 0.02 0.06 0.40 -0.75 4.49 4.22 2f5iA1 SER 123 HB2 0.02 -0.05 0.03 -0.04 3.95 3.91 2f5iA1 SER 123 HB3 0.00 0.09 0.08 -0.04 3.93 4.06 2f5iA1 SER 124 H 0.03 0.16 -0.03 -0.55 8.46 8.08 2f5iA1 SER 124 HA 0.06 0.20 0.45 -0.75 4.49 4.44 2f5iA1 SER 124 HB2 0.12 -0.04 0.09 -0.04 3.95 4.08 2f5iA1 SER 124 HB3 0.07 0.14 -0.15 -0.04 3.93 3.95 2f5iA1 MET 125 H 0.12 0.26 0.13 -0.55 8.47 8.43 2f5iA1 MET 125 HA 0.08 0.37 1.07 -0.75 4.52 5.28 2f5iA1 MET 125 HB2 0.04 0.00 -0.08 -0.04 2.15 2.08 2f5iA1 MET 125 HB3 0.12 -0.02 0.09 -0.04 2.03 2.18 2f5iA1 MET 125 HG2 0.17 0.03 -0.30 -0.04 2.63 2.49 2f5iA1 MET 125 HG3 -0.00 0.04 -0.15 -0.04 2.56 2.41 2f5iA1 MET 125 HE3 0.00 -0.00 -0.09 -0.04 2.10 1.97 2f5iA1 HIS 126 H 0.12 0.47 0.32 -0.55 8.41 8.77 2f5iA1 HIS 126 HA -0.24 0.16 0.86 -0.75 4.63 4.67 2f5iA1 HIS 126 HB2 0.14 -0.00 0.04 -0.04 3.26 3.40 2f5iA1 HIS 126 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.15 2f5iA1 HIS 126 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.86 2f5iA1 HIS 126 HE1 -0.02 0.02 -0.14 -0.04 7.75 7.57 2f5iA1 PHE 127 H -0.51 0.32 0.24 -0.55 8.34 7.84 2f5iA1 PHE 127 HA -0.69 0.14 0.43 -0.75 4.62 3.74 2f5iA1 PHE 127 HB2 -0.28 0.06 0.12 -0.04 3.15 3.01 2f5iA1 PHE 127 HB3 -0.36 0.08 0.13 -0.04 3.06 2.87 2f5iA1 PHE 127 HD2 -0.29 0.06 -0.51 -0.04 7.28 6.50 2f5iA1 PHE 127 HE2 -0.52 0.03 -0.13 -0.04 7.38 6.72 2f5iA1 PHE 127 HZ -0.42 -0.00 -0.08 -0.04 7.32 6.77 2f5iA1 LEU 128 H 0.06 0.29 0.18 -0.55 8.37 8.34 2f5iA1 LEU 128 HA -0.05 0.16 1.02 -0.75 4.35 4.73 2f5iA1 LEU 128 HB2 0.09 0.05 0.06 -0.04 1.64 1.79 2f5iA1 LEU 128 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.60 2f5iA1 LEU 128 HG 0.22 -0.03 -0.14 -0.04 1.64 1.66 2f5iA1 LEU 128 HD13 0.16 0.01 -0.04 -0.04 0.93 1.03 2f5iA1 LEU 128 HD23 0.08 0.02 -0.07 -0.04 0.89 0.87 2f5iA1 VAL 129 H -0.03 0.23 0.13 -0.55 8.24 8.02 2f5iA1 VAL 129 HA -0.03 0.15 0.82 -0.75 4.13 4.32 2f5iA1 VAL 129 HB -0.02 -0.04 -0.01 -0.04 2.12 2.01 2f5iA1 VAL 129 HG13 -0.03 0.05 -0.19 -0.04 0.97 0.76 2f5iA1 VAL 129 HG23 0.17 0.02 -0.30 -0.04 0.95 0.80 2f5iA1 ALA 130 H -0.29 0.15 0.11 -0.55 8.40 7.82 2f5iA1 ALA 130 HA -0.23 0.09 0.50 -0.75 4.34 3.95 2f5iA1 ALA 130 HB3 -1.04 0.01 0.13 -0.04 1.41 0.46 2f5iA1 GLU 131 H -0.16 0.16 0.20 -0.55 8.60 8.26 2f5iA1 GLU 131 HA -0.10 0.13 0.30 -0.75 4.29 3.87 2f5iA1 GLU 131 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2f5iA1 GLU 131 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 2f5iA1 GLU 131 HG2 0.09 -0.15 0.10 -0.04 2.34 2.34 2f5iA1 GLU 131 HG3 0.11 0.05 -0.17 -0.04 2.34 2.29 2f5iA1 TRP 132 H -0.46 0.01 -0.26 -0.55 7.97 6.72 2f5iA1 TRP 132 HA 0.00 0.18 0.56 -0.75 4.62 4.60 2f5iA1 TRP 132 HB2 -0.04 0.04 0.07 -0.04 3.23 3.27 2f5iA1 TRP 132 HB3 -0.02 0.03 0.06 -0.04 3.23 3.26 2f5iA1 TRP 132 HD1 -0.01 0.02 0.03 -0.04 7.22 7.22 2f5iA1 TRP 132 HE1 0.02 0.01 0.03 -0.04 10.20 10.22 2f5iA1 TRP 132 HE3 -0.02 -0.00 -0.46 -0.04 7.59 7.07 2f5iA1 TRP 132 HZ2 0.13 -0.04 0.04 -0.04 7.44 7.53 2f5iA1 TRP 132 HZ3 0.07 0.02 -0.02 -0.04 7.13 7.16 2f5iA1 TRP 132 HH2 0.16 0.06 0.03 -0.04 7.19 7.41 2f5iA1 ASN 133 H -0.82 0.26 -0.38 -0.55 8.53 7.04 2f5iA1 ASN 133 HA 0.11 0.14 0.52 -0.75 4.76 4.77 2f5iA1 ASN 133 HB2 -1.21 -0.05 0.13 -0.04 2.88 1.71 2f5iA1 ASN 133 HB3 -0.35 0.04 0.21 -0.04 2.79 2.65 2f5iA1 ASN 133 HD21 0.03 0.06 0.05 -0.04 7.03 7.14 2f5iA1 ASN 133 HD22 -0.31 -0.02 0.08 -0.04 7.74 7.45 2f5iA1 GLU 134 H 0.09 0.63 -0.05 -0.55 8.60 8.73 2f5iA1 GLU 134 HA 0.03 0.03 0.29 -0.75 4.29 3.88 2f5iA1 GLU 134 HB2 0.07 0.04 0.11 -0.04 2.09 2.26 2f5iA1 GLU 134 HB3 0.05 -0.02 0.05 -0.04 1.99 2.02 2f5iA1 GLU 134 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 2f5iA1 GLU 134 HG3 0.09 0.18 0.10 -0.04 2.34 2.68 2f5iA1 PRO 135 HA 0.06 0.10 0.48 -0.51 4.44 4.56 2f5iA1 PRO 135 HB2 0.05 0.01 0.02 -0.04 2.28 2.31 2f5iA1 PRO 135 HB3 0.05 0.06 0.06 -0.04 2.02 2.16 2f5iA1 PRO 135 HG2 0.09 0.07 0.05 -0.04 2.03 2.20 2f5iA1 PRO 135 HG3 0.06 0.07 0.04 -0.04 2.03 2.16 2f5iA1 PRO 135 HD2 0.10 0.01 -0.11 -0.04 3.68 3.63 2f5iA1 PRO 135 HD3 0.09 0.13 0.12 -0.04 3.65 3.95 2f5iA1 SER 136 H 0.01 0.29 -0.17 -0.55 8.46 8.05 2f5iA1 SER 136 HA -0.05 0.05 0.50 -0.75 4.49 4.23 2f5iA1 SER 136 HB2 -0.04 -0.03 0.11 -0.04 3.95 3.94 2f5iA1 SER 136 HB3 -0.02 0.13 0.12 -0.04 3.93 4.11 2f5iA1 ILE 137 H 0.05 0.38 -0.22 -0.55 8.25 7.92 2f5iA1 ILE 137 HA 0.18 0.03 0.35 -0.75 4.18 3.99 2f5iA1 ILE 137 HB 0.04 0.06 0.11 -0.04 1.89 2.07 2f5iA1 ILE 137 HG12 0.02 -0.05 -0.11 -0.04 1.49 1.30 2f5iA1 ILE 137 HG13 -0.02 0.09 -0.20 -0.04 1.21 1.04 2f5iA1 ILE 137 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.73 2f5iA1 ILE 137 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 2f5iA1 ASN 138 H 0.08 0.57 -0.03 -0.55 8.53 8.60 2f5iA1 ASN 138 HA 0.06 0.04 0.39 -0.75 4.76 4.50 2f5iA1 ASN 138 HB2 0.06 0.07 0.10 -0.04 2.88 3.06 2f5iA1 ASN 138 HB3 0.03 -0.01 0.02 -0.04 2.79 2.80 2f5iA1 ASN 138 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 2f5iA1 ASN 138 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.71 2f5iA1 PHE 139 H 0.17 0.38 -0.33 -0.55 8.34 8.00 2f5iA1 PHE 139 HA -0.06 0.03 0.37 -0.75 4.62 4.21 2f5iA1 PHE 139 HB2 -0.12 0.07 0.13 -0.04 3.15 3.19 2f5iA1 PHE 139 HB3 -0.23 0.08 0.19 -0.04 3.06 3.05 2f5iA1 PHE 139 HD2 -0.56 0.02 -0.11 -0.04 7.28 6.58 2f5iA1 PHE 139 HE2 -0.25 -0.02 -0.09 -0.04 7.38 6.98 2f5iA1 PHE 139 HZ -0.12 -0.04 -0.10 -0.04 7.32 7.03 2f5iA1 TYR 140 H 0.30 0.48 -0.08 -0.55 8.29 8.44 2f5iA1 TYR 140 HA 0.18 0.01 0.33 -0.75 4.56 4.33 2f5iA1 TYR 140 HB2 0.25 0.15 0.08 -0.04 3.06 3.49 2f5iA1 TYR 140 HB3 0.34 -0.06 -0.05 -0.04 2.98 3.17 2f5iA1 TYR 140 HD2 0.18 0.08 -0.02 -0.04 7.15 7.35 2f5iA1 TYR 140 HE2 -0.13 -0.03 -0.05 -0.04 6.85 6.60 2f5iA1 LYS 141 H 0.17 0.42 -0.47 -0.55 8.42 7.99 2f5iA1 LYS 141 HA 0.08 0.13 0.45 -0.75 4.32 4.22 2f5iA1 LYS 141 HB2 0.05 0.11 0.21 -0.04 1.87 2.20 2f5iA1 LYS 141 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2f5iA1 LYS 141 HG2 0.10 0.30 -0.05 -0.04 1.46 1.78 2f5iA1 LYS 141 HG3 0.05 -0.12 -0.13 -0.04 1.46 1.22 2f5iA1 LYS 141 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2f5iA1 LYS 141 HD3 0.05 0.18 -0.01 -0.04 1.68 1.85 2f5iA1 LYS 141 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 2f5iA1 LYS 141 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.85 2f5iA1 ARG 142 H -0.04 0.66 -0.13 -0.55 8.46 8.39 2f5iA1 ARG 142 HA -0.05 0.01 0.47 -0.75 4.34 4.02 2f5iA1 ARG 142 HB2 -0.24 0.25 0.22 -0.04 1.90 2.09 2f5iA1 ARG 142 HB3 -0.15 -0.09 0.08 -0.04 1.80 1.59 2f5iA1 ARG 142 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.57 2f5iA1 ARG 142 HG3 -0.05 0.14 0.04 -0.04 1.67 1.76 2f5iA1 ARG 142 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.09 2f5iA1 ARG 142 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2f5iA1 ARG 143 H -0.04 0.29 -0.48 -0.55 8.46 7.67 2f5iA1 ARG 143 HA -0.06 0.16 0.81 -0.75 4.34 4.49 2f5iA1 ARG 143 HB2 0.08 0.02 0.08 -0.04 1.90 2.03 2f5iA1 ARG 143 HB3 0.00 -0.03 0.14 -0.04 1.80 1.87 2f5iA1 ARG 143 HG2 -0.27 0.03 -0.17 -0.04 1.67 1.23 2f5iA1 ARG 143 HG3 -0.50 0.12 -0.12 -0.04 1.67 1.12 2f5iA1 ARG 143 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 2f5iA1 ARG 143 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.10 2f5iA1 GLY 144 H 0.02 0.39 -0.41 -0.55 8.43 7.87 2f5iA1 GLY 144 HA2 0.02 0.02 0.28 -0.51 4.01 3.81 2f5iA1 GLY 144 HA3 0.02 0.08 0.60 -0.51 4.01 4.21 2f5iA1 ALA 145 H 0.11 0.48 -0.01 -0.55 8.40 8.43 2f5iA1 ALA 145 HA 0.05 0.05 0.46 -0.75 4.34 4.14 2f5iA1 ALA 145 HB3 0.19 -0.03 -0.13 -0.04 1.41 1.40 2f5iA1 SER 146 H -0.07 0.17 0.19 -0.55 8.46 8.20 2f5iA1 SER 146 HA -0.02 0.19 0.82 -0.75 4.49 4.72 2f5iA1 SER 146 HB2 -0.07 -0.05 0.05 -0.04 3.95 3.83 2f5iA1 SER 146 HB3 -0.04 -0.02 -0.06 -0.04 3.93 3.77 2f5iA1 ASP 147 H -0.04 0.24 0.06 -0.55 8.40 8.12 2f5iA1 ASP 147 HA -0.09 0.12 0.63 -0.75 4.63 4.53 2f5iA1 ASP 147 HB2 -0.02 0.12 0.07 -0.04 2.71 2.83 2f5iA1 ASP 147 HB3 -0.03 0.03 0.21 -0.04 2.70 2.88 2f5iA1 LEU 148 H -0.10 0.34 0.17 -0.55 8.37 8.24 2f5iA1 LEU 148 HA -0.00 0.12 0.41 -0.75 4.35 4.12 2f5iA1 LEU 148 HB2 0.01 0.01 0.11 -0.04 1.64 1.74 2f5iA1 LEU 148 HB3 0.27 0.01 0.03 -0.04 1.64 1.91 2f5iA1 LEU 148 HG -0.17 0.12 0.04 -0.04 1.64 1.60 2f5iA1 LEU 148 HD13 -0.21 0.01 -0.00 -0.04 0.93 0.69 2f5iA1 LEU 148 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 2f5iA1 SER 149 H 0.02 0.12 -0.10 -0.55 8.46 7.95 2f5iA1 SER 149 HA 0.10 0.01 0.43 -0.75 4.49 4.28 2f5iA1 SER 149 HB2 0.02 -0.08 0.07 -0.04 3.95 3.91 2f5iA1 SER 149 HB3 0.05 0.12 0.00 -0.04 3.93 4.06 2f5iA1 SER 150 H -0.02 0.06 -0.29 -0.55 8.46 7.66 2f5iA1 SER 150 HA -0.03 0.12 0.45 -0.75 4.49 4.28 2f5iA1 SER 150 HB2 -0.03 0.08 0.07 -0.04 3.95 4.03 2f5iA1 SER 150 HB3 -0.02 0.04 0.04 -0.04 3.93 3.94 2f5iA1 GLU 151 H -0.04 0.26 -0.16 -0.55 8.60 8.12 2f5iA1 GLU 151 HA -0.06 0.11 0.57 -0.75 4.29 4.15 2f5iA1 GLU 151 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.13 2f5iA1 GLU 151 HB3 -0.06 0.01 -0.04 -0.04 1.99 1.86 2f5iA1 GLU 151 HG2 -0.04 0.02 0.02 -0.04 2.34 2.29 2f5iA1 GLU 151 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 2f5iA1 GLU 152 H -0.14 0.78 0.09 -0.55 8.60 8.78 2f5iA1 GLU 152 HA -0.30 0.26 0.98 -0.75 4.29 4.48 2f5iA1 GLU 152 HB2 -0.50 -0.03 0.07 -0.04 2.09 1.59 2f5iA1 GLU 152 HB3 -0.76 -0.02 0.12 -0.04 1.99 1.30 2f5iA1 GLU 152 HG2 -0.16 0.06 -0.08 -0.04 2.34 2.13 2f5iA1 GLU 152 HG3 -0.10 -0.10 -0.31 -0.04 2.34 1.79 2f5iA1 GLY 153 H -0.20 0.33 -0.14 -0.55 8.43 7.87 2f5iA1 GLY 153 HA2 -0.12 0.13 0.35 -0.51 4.01 3.85 2f5iA1 GLY 153 HA3 -0.25 0.06 0.48 -0.51 4.01 3.78 2f5iA1 TRP 154 H -0.26 0.02 -0.22 -0.55 7.97 6.96 2f5iA1 TRP 154 HA 0.02 0.07 0.38 -0.75 4.62 4.34 2f5iA1 TRP 154 HB2 -0.01 -0.14 -0.07 -0.04 3.23 2.97 2f5iA1 TRP 154 HB3 0.02 0.03 -0.10 -0.04 3.23 3.14 2f5iA1 TRP 154 HD1 -0.06 -0.12 -0.15 -0.04 7.22 6.85 2f5iA1 TRP 154 HE1 -0.09 -0.00 -0.03 -0.04 10.20 10.04 2f5iA1 TRP 154 HE3 0.00 -0.00 0.01 -0.04 7.59 7.56 2f5iA1 TRP 154 HZ2 -0.12 -0.01 -0.01 -0.04 7.44 7.26 2f5iA1 TRP 154 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 2f5iA1 TRP 154 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2f5iA1 ARG 155 H 0.39 0.25 0.23 -0.55 8.46 8.77 2f5iA1 ARG 155 HA 0.19 0.10 0.82 -0.75 4.34 4.70 2f5iA1 ARG 155 HB2 0.46 -0.02 0.05 -0.04 1.90 2.35 2f5iA1 ARG 155 HB3 0.27 -0.00 0.00 -0.04 1.80 2.03 2f5iA1 ARG 155 HG2 0.15 0.24 -0.31 -0.04 1.67 1.71 2f5iA1 ARG 155 HG3 0.19 -0.01 -0.02 -0.04 1.67 1.78 2f5iA1 ARG 155 HD2 0.10 -0.06 0.02 -0.04 3.22 3.24 2f5iA1 ARG 155 HD3 0.09 0.05 -0.08 -0.04 3.22 3.23 2f5iA1 LEU 156 H 0.14 0.13 0.11 -0.55 8.37 8.21 2f5iA1 LEU 156 HA 0.20 0.12 0.71 -0.75 4.35 4.62 2f5iA1 LEU 156 HB2 0.11 -0.02 0.03 -0.04 1.64 1.72 2f5iA1 LEU 156 HB3 0.08 -0.03 0.12 -0.04 1.64 1.77 2f5iA1 LEU 156 HG 0.08 0.05 -0.29 -0.04 1.64 1.44 2f5iA1 LEU 156 HD13 0.09 -0.00 0.01 -0.04 0.93 0.98 2f5iA1 LEU 156 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2f5iA1 PHE 157 H 0.31 0.20 0.21 -0.55 8.34 8.51 2f5iA1 PHE 157 HA 0.03 0.18 0.92 -0.75 4.62 5.00 2f5iA1 PHE 157 HB2 0.04 0.01 0.06 -0.04 3.15 3.22 2f5iA1 PHE 157 HB3 0.02 0.01 -0.07 -0.04 3.06 2.98 2f5iA1 PHE 157 HD2 0.04 -0.01 -0.31 -0.04 7.28 6.95 2f5iA1 PHE 157 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.29 2f5iA1 PHE 157 HZ 0.03 0.00 -0.04 -0.04 7.32 7.28 2f5iA1 LYS 158 H 0.04 0.26 0.18 -0.55 8.42 8.34 2f5iA1 LYS 158 HA 0.07 0.17 0.83 -0.75 4.32 4.64 2f5iA1 LYS 158 HB2 0.04 0.08 -0.20 -0.04 1.87 1.75 2f5iA1 LYS 158 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.72 2f5iA1 LYS 158 HG2 0.04 -0.07 -0.51 -0.04 1.46 0.88 2f5iA1 LYS 158 HG3 0.03 0.04 -0.11 -0.04 1.46 1.38 2f5iA1 LYS 158 HD2 0.02 0.04 -0.09 -0.04 1.69 1.63 2f5iA1 LYS 158 HD3 0.01 0.00 -0.10 -0.04 1.68 1.56 2f5iA1 LYS 158 HE2 0.04 -0.13 -0.11 -0.04 2.99 2.74 2f5iA1 LYS 158 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 2f5iA1 ILE 159 H 0.05 0.31 0.07 -0.55 8.25 8.13 2f5iA1 ILE 159 HA 0.05 0.12 0.85 -0.75 4.18 4.44 2f5iA1 ILE 159 HB 0.06 0.02 0.10 -0.04 1.89 2.03 2f5iA1 ILE 159 HG12 0.03 0.07 -0.05 -0.04 1.49 1.50 2f5iA1 ILE 159 HG13 0.08 -0.07 -0.41 -0.04 1.21 0.76 2f5iA1 ILE 159 HG23 0.11 0.02 -0.15 -0.04 0.93 0.87 2f5iA1 ILE 159 HD13 0.05 0.01 -0.07 -0.04 0.88 0.84 2f5iA1 ASP 160 H 0.12 0.13 0.06 -0.55 8.40 8.16 2f5iA1 ASP 160 HA 0.05 0.21 0.53 -0.75 4.63 4.66 2f5iA1 ASP 160 HB2 0.05 -0.07 0.17 -0.04 2.71 2.83 2f5iA1 ASP 160 HB3 0.06 0.10 0.07 -0.04 2.70 2.90 2f5iA1 LYS 161 H 0.02 0.19 0.15 -0.55 8.42 8.23 2f5iA1 LYS 161 HA 0.01 0.12 0.36 -0.75 4.32 4.06 2f5iA1 LYS 161 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.92 2f5iA1 LYS 161 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 2f5iA1 LYS 161 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2f5iA1 LYS 161 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 2f5iA1 LYS 161 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2f5iA1 LYS 161 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 2f5iA1 LYS 161 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2f5iA1 LYS 161 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2f5iA1 GLU 162 H -0.01 0.07 -0.16 -0.55 8.60 7.95 2f5iA1 GLU 162 HA -0.11 0.10 0.36 -0.75 4.29 3.90 2f5iA1 GLU 162 HB2 -0.10 0.01 0.10 -0.04 2.09 2.05 2f5iA1 GLU 162 HB3 -0.24 -0.08 0.07 -0.04 1.99 1.70 2f5iA1 GLU 162 HG2 -0.48 0.03 -0.18 -0.04 2.34 1.67 2f5iA1 GLU 162 HG3 -0.19 0.03 0.02 -0.04 2.34 2.15 2f5iA1 TYR 163 H 0.06 0.08 -0.16 -0.55 8.29 7.72 2f5iA1 TYR 163 HA 0.01 0.09 0.50 -0.75 4.56 4.40 2f5iA1 TYR 163 HB2 0.02 -0.00 0.06 -0.04 3.06 3.09 2f5iA1 TYR 163 HB3 0.02 0.04 0.03 -0.04 2.98 3.03 2f5iA1 TYR 163 HD2 0.01 -0.04 0.04 -0.04 7.15 7.13 2f5iA1 TYR 163 HE2 0.01 0.02 0.00 -0.04 6.85 6.84 2f5iA1 LEU 164 H 0.08 0.48 -0.22 -0.55 8.37 8.16 2f5iA1 LEU 164 HA 0.06 0.03 0.41 -0.75 4.35 4.09 2f5iA1 LEU 164 HB2 0.02 0.04 0.08 -0.04 1.64 1.75 2f5iA1 LEU 164 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.59 2f5iA1 LEU 164 HG 0.06 0.18 -0.25 -0.04 1.64 1.59 2f5iA1 LEU 164 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 2f5iA1 LEU 164 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2f5iA1 LEU 165 H -0.01 0.60 -0.20 -0.55 8.37 8.21 2f5iA1 LEU 165 HA -0.01 -0.00 0.37 -0.75 4.35 3.96 2f5iA1 LEU 165 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.62 2f5iA1 LEU 165 HB3 -0.05 0.25 0.19 -0.04 1.64 1.99 2f5iA1 LEU 165 HG -0.03 0.03 -0.21 -0.04 1.64 1.40 2f5iA1 LEU 165 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.88 2f5iA1 LEU 165 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 2f5iA1 LYS 166 H -0.01 0.23 -0.26 -0.55 8.42 7.83 2f5iA1 LYS 166 HA -0.01 0.09 0.44 -0.75 4.32 4.09 2f5iA1 LYS 166 HB2 0.05 0.08 0.18 -0.04 1.87 2.14 2f5iA1 LYS 166 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.76 2f5iA1 LYS 166 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2f5iA1 LYS 166 HG3 -0.10 0.08 0.05 -0.04 1.46 1.45 2f5iA1 LYS 166 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 2f5iA1 LYS 166 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 2f5iA1 LYS 166 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 2f5iA1 LYS 166 HE3 -0.28 -0.04 -0.07 -0.04 2.99 2.56 2f5iA1 MET 167 H 0.05 0.43 -0.03 -0.55 8.47 8.37 2f5iA1 MET 167 HA 0.03 0.02 0.38 -0.75 4.52 4.20 2f5iA1 MET 167 HB2 0.04 0.04 0.16 -0.04 2.15 2.36 2f5iA1 MET 167 HB3 0.03 -0.02 -0.03 -0.04 2.03 1.97 2f5iA1 MET 167 HG2 0.05 -0.02 0.03 -0.04 2.63 2.65 2f5iA1 MET 167 HG3 0.08 0.04 0.06 -0.04 2.56 2.70 2f5iA1 MET 167 HE3 0.07 -0.01 -0.10 -0.04 2.10 2.02 2f5iA1 ALA 168 H 0.02 0.62 -0.14 -0.55 8.40 8.35 2f5iA1 ALA 168 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 2f5iA1 ALA 168 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 2f5iA1 THR 169 H 0.00 0.51 -0.31 -0.55 8.28 7.93 2f5iA1 THR 169 HA 0.00 0.13 0.62 -0.75 4.39 4.38 2f5iA1 THR 169 HB -0.00 0.09 0.12 -0.04 4.32 4.48 2f5iA1 THR 169 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.18