============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 3 1.040 28.018 10.020 5.531 -99.200 -91.000 TRP6 3 1.020 26.447 9.891 3.774 -99.200 -91.000 PHE 9 1.000 18.621 -0.551 14.672 -99.200 -91.000 PHE 11 1.000 12.489 -0.086 21.278 -99.200 -91.000 PHE 16 1.000 6.257 -7.896 23.932 -99.200 -91.000 PHE 29 1.000 20.985 9.372 12.211 -99.200 -91.000 TRP 35 1.040 18.518 2.759 8.250 -99.200 -91.000 TRP6 35 1.020 17.370 1.480 6.626 -99.200 -91.000 PHE 43 1.000 -5.872 -6.366 18.808 -99.200 -91.000 PHE 48 1.000 11.612 -7.057 14.830 -99.200 -91.000 PHE 49 1.000 5.309 -4.000 10.499 -99.200 -91.000 TRP 61 1.040 13.441 9.383 1.528 -99.200 -91.000 TRP6 61 1.020 13.436 7.170 2.379 -99.200 -91.000 HIS 64 0.900 19.127 -3.063 -3.093 -99.200 -91.000 TYR 74 0.840 15.605 -15.071 28.550 -99.200 -91.000 PHE 81 1.000 10.857 -16.928 14.070 -99.200 -91.000 HIS 87 0.900 10.626 -1.824 1.101 -99.200 -91.000 PHE 89 1.000 13.257 -0.145 4.315 -99.200 -91.000 PHE 90 1.000 8.874 4.004 -2.784 -99.200 -91.000 HIS 91 0.900 7.492 9.267 -1.908 -99.200 -91.000 TRP 96 1.040 9.304 -4.992 3.350 -99.200 -91.000 TRP6 96 1.020 7.630 -4.349 1.808 -99.200 -91.000 PHE 98 1.000 8.862 -10.684 8.253 -99.200 -91.000 PHE 101 1.000 10.100 -11.568 13.889 -99.200 -91.000 TRP 104 1.040 1.090 -10.833 23.382 -99.200 -91.000 TRP6 104 1.020 1.976 -8.715 22.811 -99.200 -91.000 PHE 114 1.000 11.834 -16.632 21.490 -99.200 -91.000 PHE 122 1.000 10.640 -6.823 19.675 -99.200 -91.000 PHE 125 1.000 24.023 -7.357 9.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f1yA1 THR 63 HA 0.03 0.01 0.19 -0.75 4.39 3.87 2f1yA1 THR 63 HB 0.09 0.08 0.07 -0.04 4.32 4.51 2f1yA1 THR 63 HG23 0.20 -0.08 -0.12 -0.04 1.22 1.18 2f1yA1 SER 64 H -0.03 0.15 0.10 -0.55 8.46 8.13 2f1yA1 SER 64 HA -0.02 0.22 0.39 -0.75 4.49 4.32 2f1yA1 SER 64 HB2 -0.26 -0.04 0.03 -0.04 3.95 3.64 2f1yA1 SER 64 HB3 -0.29 0.04 0.08 -0.04 3.93 3.72 2f1yA1 TRP 65 H 0.20 0.04 -0.49 -0.55 7.97 7.17 2f1yA1 TRP 65 HA 0.05 0.04 0.65 -0.75 4.62 4.61 2f1yA1 TRP 65 HB2 0.02 -0.00 -0.00 -0.04 3.23 3.20 2f1yA1 TRP 65 HB3 0.02 0.04 0.10 -0.04 3.23 3.35 2f1yA1 TRP 65 HD1 -0.00 -0.03 -0.03 -0.04 7.22 7.11 2f1yA1 TRP 65 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.12 2f1yA1 TRP 65 HE3 0.05 0.00 -0.03 -0.04 7.59 7.57 2f1yA1 TRP 65 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.36 2f1yA1 TRP 65 HZ3 0.06 0.05 -0.06 -0.04 7.13 7.13 2f1yA1 TRP 65 HH2 0.04 0.01 -0.05 -0.04 7.19 7.15 2f1yA1 ARG 66 H 0.11 0.41 -0.42 -0.55 8.46 8.01 2f1yA1 ARG 66 HA 0.11 0.01 0.46 -0.75 4.34 4.16 2f1yA1 ARG 66 HB2 0.05 -0.05 0.19 -0.04 1.90 2.05 2f1yA1 ARG 66 HB3 0.07 0.12 0.19 -0.04 1.80 2.14 2f1yA1 ARG 66 HG2 0.05 0.01 0.10 -0.04 1.67 1.78 2f1yA1 ARG 66 HG3 0.02 -0.11 -0.09 -0.04 1.67 1.45 2f1yA1 ARG 66 HD2 0.03 0.06 0.13 -0.04 3.22 3.40 2f1yA1 ARG 66 HD3 0.04 0.03 0.12 -0.04 3.22 3.36 2f1yA1 SER 67 H 0.06 0.10 0.25 -0.55 8.46 8.31 2f1yA1 SER 67 HA 0.05 0.19 0.74 -0.75 4.49 4.71 2f1yA1 SER 67 HB2 0.03 -0.05 0.14 -0.04 3.95 4.03 2f1yA1 SER 67 HB3 0.01 0.02 0.15 -0.04 3.93 4.06 2f1yA1 GLU 68 H 0.00 0.18 0.08 -0.55 8.60 8.31 2f1yA1 GLU 68 HA -0.21 0.33 0.83 -0.75 4.29 4.49 2f1yA1 GLU 68 HB2 -0.12 0.02 0.11 -0.04 2.09 2.06 2f1yA1 GLU 68 HB3 -0.10 0.00 -0.01 -0.04 1.99 1.84 2f1yA1 GLU 68 HG2 0.05 -0.12 -0.03 -0.04 2.34 2.20 2f1yA1 GLU 68 HG3 0.12 0.01 -0.14 -0.04 2.34 2.29 2f1yA1 ALA 69 H -0.15 0.51 0.35 -0.55 8.40 8.57 2f1yA1 ALA 69 HA 0.12 0.04 0.50 -0.75 4.34 4.25 2f1yA1 ALA 69 HB3 0.02 0.06 -0.08 -0.04 1.41 1.36 2f1yA1 THR 70 H 0.18 0.25 0.21 -0.55 8.28 8.38 2f1yA1 THR 70 HA 0.26 0.38 1.21 -0.75 4.39 5.49 2f1yA1 THR 70 HB 0.13 -0.03 0.13 -0.04 4.32 4.52 2f1yA1 THR 70 HG23 0.09 -0.00 -0.16 -0.04 1.22 1.11 2f1yA1 PHE 71 H 0.07 0.62 0.36 -0.55 8.34 8.84 2f1yA1 PHE 71 HA 0.08 0.11 0.75 -0.75 4.62 4.81 2f1yA1 PHE 71 HB2 0.08 0.06 0.10 -0.04 3.15 3.35 2f1yA1 PHE 71 HB3 0.06 0.03 -0.13 -0.04 3.06 2.97 2f1yA1 PHE 71 HD2 0.05 0.03 -0.21 -0.04 7.28 7.11 2f1yA1 PHE 71 HE2 -0.01 -0.06 -0.16 -0.04 7.38 7.11 2f1yA1 PHE 71 HZ 0.13 -0.05 -0.37 -0.04 7.32 6.98 2f1yA1 GLN 72 H 0.22 0.18 0.21 -0.55 8.47 8.53 2f1yA1 GLN 72 HA 0.05 0.31 1.23 -0.75 4.36 5.20 2f1yA1 GLN 72 HB2 0.11 -0.04 -0.00 -0.04 2.15 2.18 2f1yA1 GLN 72 HB3 0.08 0.04 0.01 -0.04 2.02 2.11 2f1yA1 GLN 72 HG2 0.05 0.02 -0.19 -0.04 2.40 2.25 2f1yA1 GLN 72 HG3 0.09 -0.07 -0.19 -0.04 2.39 2.17 2f1yA1 GLN 72 HE21 0.04 -0.01 -0.08 -0.04 6.97 6.88 2f1yA1 GLN 72 HE22 0.07 -0.00 -0.07 -0.04 7.69 7.65 2f1yA1 PHE 73 H 0.21 0.76 0.34 -0.55 8.34 9.10 2f1yA1 PHE 73 HA 0.10 0.12 0.83 -0.75 4.62 4.92 2f1yA1 PHE 73 HB2 0.12 0.03 -0.08 -0.04 3.15 3.19 2f1yA1 PHE 73 HB3 0.04 -0.04 0.09 -0.04 3.06 3.12 2f1yA1 PHE 73 HD2 -0.03 -0.02 -0.01 -0.04 7.28 7.17 2f1yA1 PHE 73 HE2 -0.01 -0.00 -0.13 -0.04 7.38 7.19 2f1yA1 PHE 73 HZ 0.03 -0.01 -0.19 -0.04 7.32 7.11 2f1yA1 THR 74 H -0.05 0.19 0.14 -0.55 8.28 8.01 2f1yA1 THR 74 HA -0.10 0.23 1.05 -0.75 4.39 4.81 2f1yA1 THR 74 HB -0.05 -0.01 0.09 -0.04 4.32 4.30 2f1yA1 THR 74 HG23 -0.06 -0.01 -0.31 -0.04 1.22 0.81 2f1yA1 VAL 75 H -0.09 0.75 0.35 -0.55 8.24 8.71 2f1yA1 VAL 75 HA -0.25 0.13 0.88 -0.75 4.13 4.14 2f1yA1 VAL 75 HB 0.29 -0.04 0.22 -0.04 2.12 2.54 2f1yA1 VAL 75 HG13 0.20 0.02 -0.10 -0.04 0.97 1.04 2f1yA1 VAL 75 HG23 -0.27 0.02 -0.12 -0.04 0.95 0.54 2f1yA1 GLU 76 H -0.02 0.17 0.13 -0.55 8.60 8.34 2f1yA1 GLU 76 HA 0.04 0.15 0.77 -0.75 4.29 4.49 2f1yA1 GLU 76 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 2f1yA1 GLU 76 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2f1yA1 GLU 76 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2f1yA1 GLU 76 HG3 -0.02 0.00 -0.11 -0.04 2.34 2.18 2f1yA1 ARG 77 H 0.06 0.25 0.23 -0.55 8.46 8.45 2f1yA1 ARG 77 HA 0.08 -0.01 0.39 -0.75 4.34 4.05 2f1yA1 ARG 77 HB2 0.06 0.15 -0.27 -0.04 1.90 1.79 2f1yA1 ARG 77 HB3 0.06 -0.05 0.20 -0.04 1.80 1.97 2f1yA1 ARG 77 HG2 0.04 -0.00 0.05 -0.04 1.67 1.72 2f1yA1 ARG 77 HG3 0.04 -0.00 0.04 -0.04 1.67 1.70 2f1yA1 ARG 77 HD2 0.04 0.03 -0.04 -0.04 3.22 3.20 2f1yA1 ARG 77 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2f1yA1 PHE 78 H 0.22 0.49 -0.24 -0.55 8.34 8.26 2f1yA1 PHE 78 HA 0.09 0.10 0.20 -0.75 4.62 4.25 2f1yA1 PHE 78 HB2 -0.02 0.14 -0.01 -0.04 3.15 3.22 2f1yA1 PHE 78 HB3 -0.04 -0.11 -0.10 -0.04 3.06 2.77 2f1yA1 PHE 78 HD2 -0.15 -0.01 -0.16 -0.04 7.28 6.91 2f1yA1 PHE 78 HE2 -0.67 -0.01 -0.13 -0.04 7.38 6.53 2f1yA1 PHE 78 HZ -0.35 -0.03 -0.12 -0.04 7.32 6.78 2f1yA1 SER 79 H 0.21 0.05 -0.21 -0.55 8.46 7.96 2f1yA1 SER 79 HA 0.36 0.08 0.32 -0.75 4.49 4.50 2f1yA1 SER 79 HB2 0.19 0.04 0.02 -0.04 3.95 4.15 2f1yA1 SER 79 HB3 0.18 -0.03 0.05 -0.04 3.93 4.09 2f1yA1 ARG 80 H 0.10 0.34 -0.46 -0.55 8.46 7.89 2f1yA1 ARG 80 HA 0.06 0.10 0.60 -0.75 4.34 4.35 2f1yA1 ARG 80 HB2 0.05 0.17 0.08 -0.04 1.90 2.16 2f1yA1 ARG 80 HB3 0.04 -0.05 0.07 -0.04 1.80 1.81 2f1yA1 ARG 80 HG2 0.07 -0.11 -0.07 -0.04 1.67 1.51 2f1yA1 ARG 80 HG3 0.05 -0.03 0.00 -0.04 1.67 1.64 2f1yA1 ARG 80 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 2f1yA1 ARG 80 HD3 0.05 0.07 -0.11 -0.04 3.22 3.19 2f1yA1 LEU 81 H 0.04 0.37 -0.19 -0.55 8.37 8.05 2f1yA1 LEU 81 HA 0.02 -0.11 0.38 -0.75 4.35 3.89 2f1yA1 LEU 81 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.64 2f1yA1 LEU 81 HB3 0.03 0.08 0.14 -0.04 1.64 1.85 2f1yA1 LEU 81 HG 0.03 -0.00 -0.15 -0.04 1.64 1.47 2f1yA1 LEU 81 HD13 0.05 -0.01 0.03 -0.04 0.93 0.95 2f1yA1 LEU 81 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.80 2f1yA1 SER 82 H -0.01 0.02 0.26 -0.55 8.46 8.19 2f1yA1 SER 82 HA -0.08 0.21 0.92 -0.75 4.49 4.78 2f1yA1 SER 82 HB2 -0.02 0.13 0.00 -0.04 3.95 4.02 2f1yA1 SER 82 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 2f1yA1 GLU 83 H -0.01 0.13 0.12 -0.55 8.60 8.30 2f1yA1 GLU 83 HA -0.05 0.17 0.70 -0.75 4.29 4.36 2f1yA1 GLU 83 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.16 2f1yA1 GLU 83 HB3 -0.02 0.06 -0.09 -0.04 1.99 1.90 2f1yA1 GLU 83 HG2 0.01 -0.12 -0.06 -0.04 2.34 2.12 2f1yA1 GLU 83 HG3 0.01 0.07 -0.27 -0.04 2.34 2.12 2f1yA1 SER 84 H -0.02 0.10 0.16 -0.55 8.46 8.16 2f1yA1 SER 84 HA 0.03 0.29 0.81 -0.75 4.49 4.86 2f1yA1 SER 84 HB2 -0.03 -0.01 0.04 -0.04 3.95 3.91 2f1yA1 SER 84 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 2f1yA1 VAL 85 H 0.07 0.68 0.42 -0.55 8.24 8.85 2f1yA1 VAL 85 HA 0.06 0.16 0.97 -0.75 4.13 4.56 2f1yA1 VAL 85 HB 0.25 0.03 0.03 -0.04 2.12 2.38 2f1yA1 VAL 85 HG13 0.09 0.01 -0.18 -0.04 0.97 0.85 2f1yA1 VAL 85 HG23 0.20 0.02 0.02 -0.04 0.95 1.15 2f1yA1 LEU 86 H 0.01 0.19 0.17 -0.55 8.37 8.20 2f1yA1 LEU 86 HA -0.13 0.30 1.09 -0.75 4.35 4.86 2f1yA1 LEU 86 HB2 -0.05 -0.06 0.04 -0.04 1.64 1.52 2f1yA1 LEU 86 HB3 -0.11 0.16 -0.08 -0.04 1.64 1.57 2f1yA1 LEU 86 HG -0.03 -0.04 -0.23 -0.04 1.64 1.30 2f1yA1 LEU 86 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2f1yA1 LEU 86 HD23 -0.03 0.05 -0.17 -0.04 0.89 0.69 2f1yA1 SER 87 H -0.44 0.39 0.27 -0.55 8.46 8.14 2f1yA1 SER 87 HA -1.29 0.09 0.60 -0.75 4.49 3.13 2f1yA1 SER 87 HB2 -0.37 0.06 0.17 -0.04 3.95 3.77 2f1yA1 SER 87 HB3 -0.99 -0.04 0.15 -0.04 3.93 3.01 2f1yA1 PRO 88 HA -0.07 0.08 0.53 -0.51 4.44 4.47 2f1yA1 PRO 88 HB2 0.00 0.09 0.08 -0.04 2.28 2.41 2f1yA1 PRO 88 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 2f1yA1 PRO 88 HG2 0.05 0.06 0.05 -0.04 2.03 2.14 2f1yA1 PRO 88 HG3 0.08 0.00 0.10 -0.04 2.03 2.17 2f1yA1 PRO 88 HD2 -0.02 0.05 0.28 -0.04 3.68 3.94 2f1yA1 PRO 88 HD3 0.02 0.13 0.19 -0.04 3.65 3.94 2f1yA1 PRO 89 HA -0.21 0.32 0.51 -0.51 4.44 4.54 2f1yA1 PRO 89 HB2 -0.49 -0.04 -0.11 -0.04 2.28 1.59 2f1yA1 PRO 89 HB3 -0.27 -0.00 -0.05 -0.04 2.02 1.66 2f1yA1 PRO 89 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 2f1yA1 PRO 89 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 2f1yA1 PRO 89 HD2 -0.02 0.06 0.21 -0.04 3.68 3.88 2f1yA1 PRO 89 HD3 -0.07 0.13 0.13 -0.04 3.65 3.80 2f1yA1 CYS 90 H -0.38 0.55 0.29 -0.55 8.50 8.41 2f1yA1 CYS 90 HA -0.17 0.11 0.78 -0.75 4.58 4.56 2f1yA1 CYS 90 HB2 -0.97 0.04 -0.04 -0.04 2.97 1.96 2f1yA1 CYS 90 HB3 -1.31 0.00 0.11 -0.04 2.97 1.73 2f1yA1 PHE 91 H 0.22 0.14 0.05 -0.55 8.34 8.20 2f1yA1 PHE 91 HA 0.00 0.36 0.78 -0.75 4.62 5.00 2f1yA1 PHE 91 HB2 -0.11 -0.04 0.10 -0.04 3.15 3.06 2f1yA1 PHE 91 HB3 -0.16 -0.01 -0.07 -0.04 3.06 2.78 2f1yA1 PHE 91 HD2 -0.17 0.00 -0.34 -0.04 7.28 6.74 2f1yA1 PHE 91 HE2 -0.14 0.05 -0.14 -0.04 7.38 7.11 2f1yA1 PHE 91 HZ -0.12 0.00 -0.09 -0.04 7.32 7.07 2f1yA1 VAL 92 H 0.22 0.53 0.26 -0.55 8.24 8.70 2f1yA1 VAL 92 HA 0.01 0.18 0.65 -0.75 4.13 4.21 2f1yA1 VAL 92 HB -0.33 -0.04 -0.03 -0.04 2.12 1.67 2f1yA1 VAL 92 HG13 -0.18 -0.01 -0.35 -0.04 0.97 0.39 2f1yA1 VAL 92 HG23 -0.25 0.00 -0.43 -0.04 0.95 0.22 2f1yA1 ARG 93 H 0.07 0.60 0.08 -0.55 8.46 8.66 2f1yA1 ARG 93 HA 0.23 0.04 0.30 -0.75 4.34 4.15 2f1yA1 ARG 93 HB2 0.20 0.05 -0.06 -0.04 1.90 2.05 2f1yA1 ARG 93 HB3 0.24 -0.05 0.20 -0.04 1.80 2.15 2f1yA1 ARG 93 HG2 0.11 0.00 -0.03 -0.04 1.67 1.71 2f1yA1 ARG 93 HG3 0.17 -0.03 -0.08 -0.04 1.67 1.69 2f1yA1 ARG 93 HD2 0.30 0.18 -0.11 -0.04 3.22 3.55 2f1yA1 ARG 93 HD3 0.16 -0.03 -0.04 -0.04 3.22 3.27 2f1yA1 ASN 94 H -0.30 0.73 -0.19 -0.55 8.53 8.22 2f1yA1 ASN 94 HA -0.36 -0.05 0.12 -0.75 4.76 3.72 2f1yA1 ASN 94 HB2 -2.95 -0.08 -0.33 -0.04 2.88 -0.51 2f1yA1 ASN 94 HB3 -1.00 0.14 -0.00 -0.04 2.79 1.89 2f1yA1 ASN 94 HD21 -0.14 -0.04 0.01 -0.04 7.03 6.82 2f1yA1 ASN 94 HD22 -0.24 0.04 0.02 -0.04 7.74 7.51 2f1yA1 LEU 95 H -0.02 0.45 -0.40 -0.55 8.37 7.85 2f1yA1 LEU 95 HA -0.26 0.18 0.91 -0.75 4.35 4.42 2f1yA1 LEU 95 HB2 -0.22 0.08 -0.02 -0.04 1.64 1.43 2f1yA1 LEU 95 HB3 -0.63 -0.07 -0.04 -0.04 1.64 0.86 2f1yA1 LEU 95 HG -0.10 0.20 -0.17 -0.04 1.64 1.52 2f1yA1 LEU 95 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.61 2f1yA1 LEU 95 HD23 -0.30 0.02 -0.02 -0.04 0.89 0.55 2f1yA1 PRO 96 HA -1.04 0.13 0.51 -0.51 4.44 3.53 2f1yA1 PRO 96 HB2 -0.52 0.04 -0.06 -0.04 2.28 1.71 2f1yA1 PRO 96 HB3 -0.99 0.05 -0.02 -0.04 2.02 1.03 2f1yA1 PRO 96 HG2 -0.50 -0.19 0.20 -0.04 2.03 1.50 2f1yA1 PRO 96 HG3 -0.35 0.06 0.05 -0.04 2.03 1.75 2f1yA1 PRO 96 HD2 -0.52 0.08 0.23 -0.04 3.68 3.43 2f1yA1 PRO 96 HD3 -0.32 0.21 0.11 -0.04 3.65 3.61 2f1yA1 TRP 97 H -0.19 0.61 0.32 -0.55 7.97 8.16 2f1yA1 TRP 97 HA -0.21 0.33 1.06 -0.75 4.62 5.04 2f1yA1 TRP 97 HB2 -0.33 0.07 0.14 -0.04 3.23 3.07 2f1yA1 TRP 97 HB3 -0.03 -0.03 -0.00 -0.04 3.23 3.13 2f1yA1 TRP 97 HD1 -0.30 0.18 0.17 -0.04 7.22 7.23 2f1yA1 TRP 97 HE1 -0.17 0.24 -0.02 -0.04 10.20 10.21 2f1yA1 TRP 97 HE3 -0.22 0.03 -0.21 -0.04 7.59 7.15 2f1yA1 TRP 97 HZ2 -0.11 -0.02 -0.15 -0.04 7.44 7.12 2f1yA1 TRP 97 HZ3 -1.35 -0.01 -0.23 -0.04 7.13 5.50 2f1yA1 TRP 97 HH2 -0.42 -0.03 -0.17 -0.04 7.19 6.54 2f1yA1 LYS 98 H 0.13 0.59 0.34 -0.55 8.42 8.92 2f1yA1 LYS 98 HA 0.16 0.25 0.82 -0.75 4.32 4.80 2f1yA1 LYS 98 HB2 -0.01 -0.09 -0.11 -0.04 1.87 1.61 2f1yA1 LYS 98 HB3 -0.05 0.06 -0.04 -0.04 1.79 1.72 2f1yA1 LYS 98 HG2 -0.12 0.14 -0.52 -0.04 1.46 0.91 2f1yA1 LYS 98 HG3 -0.15 -0.14 -0.64 -0.04 1.46 0.49 2f1yA1 LYS 98 HD2 -0.10 -0.10 -0.18 -0.04 1.69 1.27 2f1yA1 LYS 98 HD3 -0.10 0.23 -0.14 -0.04 1.68 1.62 2f1yA1 LYS 98 HE2 -0.12 0.02 -0.13 -0.04 2.99 2.72 2f1yA1 LYS 98 HE3 -0.17 -0.10 -0.17 -0.04 2.99 2.51 2f1yA1 ILE 99 H 0.13 0.18 0.15 -0.55 8.25 8.17 2f1yA1 ILE 99 HA 0.25 0.23 0.89 -0.75 4.18 4.79 2f1yA1 ILE 99 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 2f1yA1 ILE 99 HG12 0.17 0.04 -0.11 -0.04 1.49 1.55 2f1yA1 ILE 99 HG13 0.03 -0.04 -0.19 -0.04 1.21 0.97 2f1yA1 ILE 99 HG23 0.14 0.00 -0.22 -0.04 0.93 0.82 2f1yA1 ILE 99 HD13 -0.09 -0.00 -0.23 -0.04 0.88 0.52 2f1yA1 MET 100 H 0.25 0.75 0.33 -0.55 8.47 9.25 2f1yA1 MET 100 HA 0.04 0.33 1.02 -0.75 4.52 5.15 2f1yA1 MET 100 HB2 0.10 -0.03 -0.19 -0.04 2.15 1.99 2f1yA1 MET 100 HB3 0.25 -0.11 -0.01 -0.04 2.03 2.11 2f1yA1 MET 100 HG2 0.08 0.04 -0.29 -0.04 2.63 2.42 2f1yA1 MET 100 HG3 0.02 0.03 -0.15 -0.04 2.56 2.42 2f1yA1 MET 100 HE3 0.01 -0.01 -0.22 -0.04 2.10 1.84 2f1yA1 VAL 101 H 0.06 0.61 0.31 -0.55 8.24 8.66 2f1yA1 VAL 101 HA 0.05 0.39 1.06 -0.75 4.13 4.87 2f1yA1 VAL 101 HB -0.12 -0.04 0.06 -0.04 2.12 1.98 2f1yA1 VAL 101 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.80 2f1yA1 VAL 101 HG23 -1.17 -0.02 -0.21 -0.04 0.95 -0.49 2f1yA1 MET 102 H 0.19 0.52 0.30 -0.55 8.47 8.93 2f1yA1 MET 102 HA 0.10 0.20 0.41 -0.75 4.52 4.47 2f1yA1 MET 102 HB2 0.01 0.02 -0.11 -0.04 2.15 2.03 2f1yA1 MET 102 HB3 0.05 -0.06 -0.33 -0.04 2.03 1.65 2f1yA1 MET 102 HG2 0.05 0.23 -0.54 -0.04 2.63 2.32 2f1yA1 MET 102 HG3 -0.01 -0.04 -0.16 -0.04 2.56 2.31 2f1yA1 MET 102 HE3 -0.13 -0.01 -0.22 -0.04 2.10 1.70 2f1yA1 PRO 103 HA 0.21 0.16 0.69 -0.51 4.44 4.99 2f1yA1 PRO 103 HB2 -0.32 -0.00 -0.06 -0.04 2.28 1.85 2f1yA1 PRO 103 HB3 -0.64 0.08 0.04 -0.04 2.02 1.46 2f1yA1 PRO 103 HG2 -0.23 -0.02 -0.06 -0.04 2.03 1.68 2f1yA1 PRO 103 HG3 -0.20 0.13 -0.12 -0.04 2.03 1.80 2f1yA1 PRO 103 HD2 -0.03 0.05 -0.07 -0.04 3.68 3.59 2f1yA1 PRO 103 HD3 0.04 0.16 -0.04 -0.04 3.65 3.77 2f1yA1 ARG 104 H 0.12 0.59 0.33 -0.55 8.46 8.95 2f1yA1 ARG 104 HA -0.17 0.11 0.85 -0.75 4.34 4.37 2f1yA1 ARG 104 HB2 0.15 0.05 0.03 -0.04 1.90 2.09 2f1yA1 ARG 104 HB3 0.08 -0.00 -0.02 -0.04 1.80 1.82 2f1yA1 ARG 104 HG2 0.14 0.02 -0.51 -0.04 1.67 1.29 2f1yA1 ARG 104 HG3 0.21 0.08 0.00 -0.04 1.67 1.92 2f1yA1 ARG 104 HD2 -0.02 0.02 0.02 -0.04 3.22 3.19 2f1yA1 ARG 104 HD3 0.08 -0.03 -0.14 -0.04 3.22 3.09 2f1yA1 PHE 105 H -0.10 0.14 0.02 -0.55 8.34 7.85 2f1yA1 PHE 105 HA -0.02 0.24 0.63 -0.75 4.62 4.72 2f1yA1 PHE 105 HB2 -0.02 -0.00 0.11 -0.04 3.15 3.20 2f1yA1 PHE 105 HB3 -0.03 0.03 0.12 -0.04 3.06 3.15 2f1yA1 PHE 105 HD2 -0.07 0.03 -0.28 -0.04 7.28 6.92 2f1yA1 PHE 105 HE2 -0.15 0.01 -0.08 -0.04 7.38 7.12 2f1yA1 PHE 105 HZ -0.13 0.04 -0.04 -0.04 7.32 7.14 2f1yA1 LYS 113 HA 0.15 0.16 0.21 -0.75 4.32 4.09 2f1yA1 LYS 113 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 2f1yA1 LYS 113 HB3 0.07 -0.14 0.11 -0.04 1.79 1.79 2f1yA1 LYS 113 HG2 -0.09 -0.02 -0.18 -0.04 1.46 1.14 2f1yA1 LYS 113 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 2f1yA1 LYS 113 HD2 -0.40 -0.01 -0.02 -0.04 1.69 1.21 2f1yA1 LYS 113 HD3 -0.85 -0.08 -0.06 -0.04 1.68 0.65 2f1yA1 LYS 113 HE2 -2.85 -0.01 -0.06 -0.04 2.99 0.03 2f1yA1 LYS 113 HE3 -0.70 0.01 -0.05 -0.04 2.99 2.21 2f1yA1 SER 114 H 0.21 0.62 0.27 -0.55 8.46 9.02 2f1yA1 SER 114 HA 0.31 -0.07 1.10 -0.75 4.49 5.08 2f1yA1 SER 114 HB2 0.18 0.01 0.11 -0.04 3.95 4.21 2f1yA1 SER 114 HB3 0.15 -0.04 -0.06 -0.04 3.93 3.93 2f1yA1 VAL 115 H 0.31 0.59 0.26 -0.55 8.24 8.84 2f1yA1 VAL 115 HA 0.55 0.16 0.81 -0.75 4.13 4.90 2f1yA1 VAL 115 HB 0.34 -0.11 0.05 -0.04 2.12 2.37 2f1yA1 VAL 115 HG13 0.46 0.03 -0.16 -0.04 0.97 1.27 2f1yA1 VAL 115 HG23 0.19 0.02 -0.18 -0.04 0.95 0.94 2f1yA1 GLY 116 H 0.32 0.79 0.37 -0.55 8.43 9.36 2f1yA1 GLY 116 HA2 0.24 0.20 0.79 -0.51 4.01 4.73 2f1yA1 GLY 116 HA3 0.36 -0.00 0.31 -0.51 4.01 4.16 2f1yA1 PHE 117 H -0.07 0.54 0.18 -0.55 8.34 8.44 2f1yA1 PHE 117 HA -0.01 0.28 0.92 -0.75 4.62 5.05 2f1yA1 PHE 117 HB2 -0.09 0.01 -0.24 -0.04 3.15 2.79 2f1yA1 PHE 117 HB3 -0.29 -0.07 0.15 -0.04 3.06 2.81 2f1yA1 PHE 117 HD2 -1.03 0.08 -0.08 -0.04 7.28 6.20 2f1yA1 PHE 117 HE2 -0.14 -0.01 -0.22 -0.04 7.38 6.96 2f1yA1 PHE 117 HZ 0.01 0.09 -0.01 -0.04 7.32 7.37 2f1yA1 PHE 118 H 0.51 0.75 0.29 -0.55 8.34 9.33 2f1yA1 PHE 118 HA 0.05 0.16 0.94 -0.75 4.62 5.02 2f1yA1 PHE 118 HB2 0.10 0.00 -0.17 -0.04 3.15 3.05 2f1yA1 PHE 118 HB3 0.10 -0.02 -0.27 -0.04 3.06 2.83 2f1yA1 PHE 118 HD2 -0.00 0.02 -0.44 -0.04 7.28 6.81 2f1yA1 PHE 118 HE2 -0.07 0.04 -0.28 -0.04 7.38 7.03 2f1yA1 PHE 118 HZ -0.02 -0.03 -0.28 -0.04 7.32 6.95 2f1yA1 LEU 119 H 0.35 0.70 0.30 -0.55 8.37 9.17 2f1yA1 LEU 119 HA 0.31 0.23 0.93 -0.75 4.35 5.07 2f1yA1 LEU 119 HB2 0.21 -0.03 -0.01 -0.04 1.64 1.77 2f1yA1 LEU 119 HB3 0.49 0.03 0.15 -0.04 1.64 2.27 2f1yA1 LEU 119 HG 0.52 0.01 -0.32 -0.04 1.64 1.81 2f1yA1 LEU 119 HD13 0.42 0.04 -0.06 -0.04 0.93 1.28 2f1yA1 LEU 119 HD23 0.14 -0.02 -0.16 -0.04 0.89 0.81 2f1yA1 GLN 120 H 0.26 0.74 0.34 -0.55 8.47 9.26 2f1yA1 GLN 120 HA 0.29 0.25 1.10 -0.75 4.36 5.25 2f1yA1 GLN 120 HB2 0.12 -0.04 -0.13 -0.04 2.15 2.05 2f1yA1 GLN 120 HB3 0.06 -0.04 0.02 -0.04 2.02 2.02 2f1yA1 GLN 120 HG2 -0.06 -0.04 -0.27 -0.04 2.40 1.98 2f1yA1 GLN 120 HG3 0.05 0.08 -0.09 -0.04 2.39 2.39 2f1yA1 GLN 120 HE21 -0.03 0.01 -0.14 -0.04 6.97 6.76 2f1yA1 GLN 120 HE22 -0.01 0.02 -0.15 -0.04 7.69 7.51 2f1yA1 CYS 121 H 0.04 0.86 0.30 -0.55 8.50 9.16 2f1yA1 CYS 121 HA -0.82 0.29 1.02 -0.75 4.58 4.30 2f1yA1 CYS 121 HB2 -2.29 -0.01 -0.21 -0.04 2.97 0.41 2f1yA1 CYS 121 HB3 -0.52 -0.00 -0.01 -0.04 2.97 2.39 2f1yA1 ASN 122 H -0.71 0.63 0.18 -0.55 8.53 8.08 2f1yA1 ASN 122 HA -0.57 -0.02 0.35 -0.75 4.76 3.76 2f1yA1 ASN 122 HB2 -1.32 -0.01 -0.24 -0.04 2.88 1.28 2f1yA1 ASN 122 HB3 -2.21 0.12 -0.10 -0.04 2.79 0.56 2f1yA1 ASN 122 HD21 -0.85 -0.03 -0.02 -0.04 7.03 6.09 2f1yA1 ASN 122 HD22 -2.88 0.01 -0.09 -0.04 7.74 4.74 2f1yA1 ALA 123 H -0.24 0.09 -0.31 -0.55 8.40 7.39 2f1yA1 ALA 123 HA -0.01 0.18 0.37 -0.75 4.34 4.13 2f1yA1 ALA 123 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.27 2f1yA1 GLU 124 H -0.18 -0.00 -0.34 -0.55 8.60 7.54 2f1yA1 GLU 124 HA -0.06 0.28 0.81 -0.75 4.29 4.57 2f1yA1 GLU 124 HB2 -0.11 -0.04 -0.01 -0.04 2.09 1.88 2f1yA1 GLU 124 HB3 -0.07 0.00 0.11 -0.04 1.99 1.99 2f1yA1 GLU 124 HG2 -0.05 0.07 -0.08 -0.04 2.34 2.24 2f1yA1 GLU 124 HG3 -0.08 -0.07 -0.22 -0.04 2.34 1.93 2f1yA1 SER 125 H -0.16 0.35 -0.35 -0.55 8.46 7.75 2f1yA1 SER 125 HA -0.10 0.02 0.51 -0.75 4.49 4.16 2f1yA1 SER 125 HB2 -0.39 -0.03 0.08 -0.04 3.95 3.57 2f1yA1 SER 125 HB3 -0.20 0.22 0.11 -0.04 3.93 4.02 2f1yA1 ASP 126 H -0.02 0.10 0.16 -0.55 8.40 8.09 2f1yA1 ASP 126 HA 0.02 0.25 0.72 -0.75 4.63 4.86 2f1yA1 ASP 126 HB2 0.01 -0.01 0.16 -0.04 2.71 2.82 2f1yA1 ASP 126 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 2f1yA1 SER 127 H 0.07 0.06 -0.23 -0.55 8.46 7.81 2f1yA1 SER 127 HA 0.04 0.20 0.90 -0.75 4.49 4.88 2f1yA1 SER 127 HB2 0.06 0.07 0.04 -0.04 3.95 4.07 2f1yA1 SER 127 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 2f1yA1 THR 128 H -0.02 0.17 0.13 -0.55 8.28 8.02 2f1yA1 THR 128 HA -0.16 0.22 0.84 -0.75 4.39 4.53 2f1yA1 THR 128 HB -0.79 -0.02 0.19 -0.04 4.32 3.66 2f1yA1 THR 128 HG23 -0.40 0.03 -0.08 -0.04 1.22 0.73 2f1yA1 SER 129 H 0.11 0.02 -0.22 -0.55 8.46 7.83 2f1yA1 SER 129 HA 0.01 0.23 0.86 -0.75 4.49 4.84 2f1yA1 SER 129 HB2 0.08 -0.02 0.17 -0.04 3.95 4.14 2f1yA1 SER 129 HB3 0.06 0.05 0.15 -0.04 3.93 4.14 2f1yA1 TRP 130 H -0.17 0.37 -0.18 -0.55 7.97 7.45 2f1yA1 TRP 130 HA 0.05 0.14 0.57 -0.75 4.62 4.62 2f1yA1 TRP 130 HB2 0.02 0.05 0.04 -0.04 3.23 3.30 2f1yA1 TRP 130 HB3 0.02 0.02 -0.23 -0.04 3.23 3.00 2f1yA1 TRP 130 HD1 0.01 -0.07 -0.32 -0.04 7.22 6.79 2f1yA1 TRP 130 HE1 0.03 0.13 -0.03 -0.04 10.20 10.29 2f1yA1 TRP 130 HE3 0.00 0.06 -0.43 -0.04 7.59 7.19 2f1yA1 TRP 130 HZ2 -0.02 0.09 -0.34 -0.04 7.44 7.14 2f1yA1 TRP 130 HZ3 -0.06 -0.04 -0.41 -0.04 7.13 6.59 2f1yA1 TRP 130 HH2 0.01 0.07 -0.26 -0.04 7.19 6.97 2f1yA1 SER 131 H 0.38 0.35 0.20 -0.55 8.46 8.84 2f1yA1 SER 131 HA -0.23 0.31 0.52 -0.75 4.49 4.33 2f1yA1 SER 131 HB2 -0.08 0.02 0.09 -0.04 3.95 3.94 2f1yA1 SER 131 HB3 -0.13 0.06 -0.12 -0.04 3.93 3.69 2f1yA1 CYS 132 H 0.22 0.55 0.17 -0.55 8.50 8.89 2f1yA1 CYS 132 HA 0.29 0.09 0.58 -0.75 4.58 4.79 2f1yA1 HIS 133 H 0.27 0.16 0.15 -0.55 8.41 8.45 2f1yA1 HIS 133 HA 0.08 0.16 0.83 -0.75 4.63 4.95 2f1yA1 HIS 133 HB2 0.02 0.04 0.12 -0.04 3.26 3.41 2f1yA1 HIS 133 HB3 0.06 -0.13 0.30 -0.04 3.20 3.39 2f1yA1 HIS 133 HD2 0.03 0.15 -0.18 -0.04 6.97 6.93 2f1yA1 HIS 133 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 2f1yA1 ALA 134 H 0.41 0.70 0.42 -0.55 8.40 9.39 2f1yA1 ALA 134 HA 0.01 0.35 1.42 -0.75 4.34 5.36 2f1yA1 ALA 134 HB3 0.16 -0.01 -0.08 -0.04 1.41 1.44 2f1yA1 GLN 135 H -0.10 0.59 0.44 -0.55 8.47 8.86 2f1yA1 GLN 135 HA 0.07 0.23 1.02 -0.75 4.36 4.92 2f1yA1 GLN 135 HB2 -0.07 -0.03 0.20 -0.04 2.15 2.20 2f1yA1 GLN 135 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2f1yA1 GLN 135 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 2f1yA1 GLN 135 HG3 0.06 0.06 0.16 -0.04 2.39 2.63 2f1yA1 GLN 135 HE21 0.14 -0.05 -0.15 -0.04 6.97 6.88 2f1yA1 GLN 135 HE22 0.14 0.01 -0.04 -0.04 7.69 7.76 2f1yA1 ALA 136 H 0.07 0.58 0.38 -0.55 8.40 8.89 2f1yA1 ALA 136 HA -0.12 0.27 0.95 -0.75 4.34 4.68 2f1yA1 ALA 136 HB3 -0.02 -0.02 -0.06 -0.04 1.41 1.27 2f1yA1 VAL 137 H 0.07 0.55 0.38 -0.55 8.24 8.68 2f1yA1 VAL 137 HA 0.09 0.21 1.02 -0.75 4.13 4.69 2f1yA1 VAL 137 HB 0.19 -0.07 0.17 -0.04 2.12 2.37 2f1yA1 VAL 137 HG13 0.05 0.00 -0.21 -0.04 0.97 0.78 2f1yA1 VAL 137 HG23 0.15 -0.00 -0.14 -0.04 0.95 0.92 2f1yA1 LEU 138 H 0.06 0.66 0.34 -0.55 8.37 8.88 2f1yA1 LEU 138 HA -0.11 0.19 0.93 -0.75 4.35 4.60 2f1yA1 LEU 138 HB2 -0.08 0.05 0.19 -0.04 1.64 1.76 2f1yA1 LEU 138 HB3 -1.28 0.01 -0.01 -0.04 1.64 0.32 2f1yA1 LEU 138 HG -0.75 0.02 -0.08 -0.04 1.64 0.79 2f1yA1 LEU 138 HD13 0.00 -0.01 -0.28 -0.04 0.93 0.61 2f1yA1 LEU 138 HD23 -0.44 -0.00 -0.07 -0.04 0.89 0.33 2f1yA1 LYS 139 H 0.26 0.70 0.41 -0.55 8.42 9.23 2f1yA1 LYS 139 HA 0.31 0.40 1.15 -0.75 4.32 5.42 2f1yA1 LYS 139 HB2 0.09 -0.04 -0.32 -0.04 1.87 1.55 2f1yA1 LYS 139 HB3 0.11 -0.05 -0.06 -0.04 1.79 1.74 2f1yA1 LYS 139 HG2 0.09 -0.03 -0.62 -0.04 1.46 0.86 2f1yA1 LYS 139 HG3 0.09 0.07 -0.39 -0.04 1.46 1.19 2f1yA1 LYS 139 HD2 0.05 -0.07 -0.22 -0.04 1.69 1.41 2f1yA1 LYS 139 HD3 0.04 -0.01 -0.20 -0.04 1.68 1.48 2f1yA1 LYS 139 HE2 0.02 0.05 -0.21 -0.04 2.99 2.81 2f1yA1 LYS 139 HE3 0.04 -0.02 -0.21 -0.04 2.99 2.76 2f1yA1 ILE 140 H 0.26 0.65 0.31 -0.55 8.25 8.92 2f1yA1 ILE 140 HA -0.30 0.18 1.01 -0.75 4.18 4.32 2f1yA1 ILE 140 HB -0.03 -0.03 0.21 -0.04 1.89 2.01 2f1yA1 ILE 140 HG12 -1.02 0.02 -0.03 -0.04 1.49 0.42 2f1yA1 ILE 140 HG13 0.01 -0.03 -0.15 -0.04 1.21 0.99 2f1yA1 ILE 140 HG23 -0.41 0.01 -0.05 -0.04 0.93 0.44 2f1yA1 ILE 140 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 2f1yA1 ILE 141 H -0.10 0.56 0.24 -0.55 8.25 8.40 2f1yA1 ILE 141 HA 0.06 0.05 0.57 -0.75 4.18 4.11 2f1yA1 ILE 141 HB -0.01 -0.00 0.04 -0.04 1.89 1.87 2f1yA1 ILE 141 HG12 0.03 0.00 -0.18 -0.04 1.49 1.30 2f1yA1 ILE 141 HG13 0.01 0.05 -0.18 -0.04 1.21 1.05 2f1yA1 ILE 141 HG23 0.01 -0.03 -0.30 -0.04 0.93 0.57 2f1yA1 ILE 141 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2f1yA1 ASN 142 H -0.02 0.15 0.07 -0.55 8.53 8.19 2f1yA1 ASN 142 HA -0.43 0.46 0.92 -0.75 4.76 4.95 2f1yA1 ASN 142 HB2 -0.33 0.11 -0.24 -0.04 2.88 2.38 2f1yA1 ASN 142 HB3 -0.21 0.02 -0.05 -0.04 2.79 2.51 2f1yA1 ASN 142 HD21 -0.79 0.25 0.14 -0.04 7.03 6.59 2f1yA1 ASN 142 HD22 -1.57 0.05 -0.14 -0.04 7.74 6.04 2f1yA1 TYR 143 H -0.40 0.30 -0.01 -0.55 8.29 7.63 2f1yA1 TYR 143 HA -0.05 0.03 0.26 -0.75 4.56 4.04 2f1yA1 TYR 143 HB2 -0.05 0.01 -0.06 -0.04 3.06 2.91 2f1yA1 TYR 143 HB3 -0.06 0.00 -0.01 -0.04 2.98 2.88 2f1yA1 TYR 143 HD2 -0.07 0.05 -0.17 -0.04 7.15 6.91 2f1yA1 TYR 143 HE2 -0.08 -0.05 -0.37 -0.04 6.85 6.30 2f1yA1 ARG 144 H -0.61 0.13 -0.20 -0.55 8.46 7.22 2f1yA1 ARG 144 HA 0.06 0.05 0.39 -0.75 4.34 4.08 2f1yA1 ARG 144 HB2 -0.29 0.01 0.07 -0.04 1.90 1.65 2f1yA1 ARG 144 HB3 -0.09 0.02 -0.04 -0.04 1.80 1.64 2f1yA1 ARG 144 HG2 0.11 0.00 0.00 -0.04 1.67 1.75 2f1yA1 ARG 144 HG3 0.10 -0.06 0.02 -0.04 1.67 1.68 2f1yA1 ARG 144 HD2 -0.21 0.03 -0.10 -0.04 3.22 2.90 2f1yA1 ARG 144 HD3 -0.06 0.02 -0.06 -0.04 3.22 3.09 2f1yA1 ASP 145 H -0.21 0.18 -0.21 -0.55 8.40 7.61 2f1yA1 ASP 145 HA -0.06 0.15 0.85 -0.75 4.63 4.82 2f1yA1 ASP 145 HB2 -0.08 0.06 -0.17 -0.04 2.71 2.48 2f1yA1 ASP 145 HB3 -0.12 0.02 0.11 -0.04 2.70 2.67 2f1yA1 ASP 146 H -0.04 0.22 0.07 -0.55 8.40 8.10 2f1yA1 ASP 146 HA -0.04 0.09 0.41 -0.75 4.63 4.35 2f1yA1 ASP 146 HB2 -0.02 0.07 0.10 -0.04 2.71 2.82 2f1yA1 ASP 146 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.68 2f1yA1 GLU 147 H -0.03 0.06 -0.24 -0.55 8.60 7.84 2f1yA1 GLU 147 HA -0.01 0.06 0.36 -0.75 4.29 3.95 2f1yA1 GLU 147 HB2 -0.03 0.02 -0.06 -0.04 2.09 1.98 2f1yA1 GLU 147 HB3 -0.02 0.03 0.07 -0.04 1.99 2.04 2f1yA1 GLU 147 HG2 -0.02 -0.10 0.05 -0.04 2.34 2.23 2f1yA1 GLU 147 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2f1yA1 LYS 148 H -0.06 0.47 -0.57 -0.55 8.42 7.71 2f1yA1 LYS 148 HA 0.01 0.16 0.78 -0.75 4.32 4.52 2f1yA1 LYS 148 HB2 -0.14 0.06 0.13 -0.04 1.87 1.89 2f1yA1 LYS 148 HB3 -0.19 -0.00 0.10 -0.04 1.79 1.66 2f1yA1 LYS 148 HG2 -0.05 -0.09 -0.09 -0.04 1.46 1.18 2f1yA1 LYS 148 HG3 -0.10 -0.02 0.02 -0.04 1.46 1.31 2f1yA1 LYS 148 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.70 2f1yA1 LYS 148 HD3 0.02 0.13 0.09 -0.04 1.68 1.87 2f1yA1 LYS 148 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2f1yA1 LYS 148 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90 2f1yA1 SER 149 H 0.02 0.54 -0.13 -0.55 8.46 8.34 2f1yA1 SER 149 HA 0.28 0.04 0.51 -0.75 4.49 4.56 2f1yA1 SER 149 HB2 0.05 0.06 0.06 -0.04 3.95 4.08 2f1yA1 SER 149 HB3 0.10 0.06 -0.04 -0.04 3.93 4.01 2f1yA1 PHE 150 H 0.35 0.34 0.29 -0.55 8.34 8.78 2f1yA1 PHE 150 HA 0.02 0.17 0.88 -0.75 4.62 4.92 2f1yA1 PHE 150 HB2 -0.08 0.05 0.09 -0.04 3.15 3.17 2f1yA1 PHE 150 HB3 -0.15 -0.09 0.19 -0.04 3.06 2.97 2f1yA1 PHE 150 HD2 -0.37 -0.02 -0.03 -0.04 7.28 6.81 2f1yA1 PHE 150 HE2 -0.58 0.05 0.05 -0.04 7.38 6.85 2f1yA1 PHE 150 HZ -0.33 -0.05 0.05 -0.04 7.32 6.95 2f1yA1 SER 151 H -0.54 0.22 0.22 -0.55 8.46 7.81 2f1yA1 SER 151 HA -0.01 0.38 1.15 -0.75 4.49 5.26 2f1yA1 SER 151 HB2 -0.13 -0.02 -0.02 -0.04 3.95 3.74 2f1yA1 SER 151 HB3 -0.05 -0.04 -0.06 -0.04 3.93 3.75 2f1yA1 ARG 152 H -0.01 0.56 0.36 -0.55 8.46 8.82 2f1yA1 ARG 152 HA -0.22 0.07 0.73 -0.75 4.34 4.16 2f1yA1 ARG 152 HB2 -0.24 -0.03 0.09 -0.04 1.90 1.68 2f1yA1 ARG 152 HB3 -0.50 0.04 0.09 -0.04 1.80 1.38 2f1yA1 ARG 152 HG2 -0.57 0.01 0.09 -0.04 1.67 1.16 2f1yA1 ARG 152 HG3 -1.00 -0.01 -0.60 -0.04 1.67 0.02 2f1yA1 ARG 152 HD2 -0.71 0.13 0.02 -0.04 3.22 2.62 2f1yA1 ARG 152 HD3 -1.29 -0.07 -0.00 -0.04 3.22 1.81 2f1yA1 ARG 153 H 0.05 0.13 0.21 -0.55 8.46 8.29 2f1yA1 ARG 153 HA 0.12 0.24 1.10 -0.75 4.34 5.05 2f1yA1 ARG 153 HB2 0.09 -0.05 0.10 -0.04 1.90 2.01 2f1yA1 ARG 153 HB3 0.10 0.08 0.14 -0.04 1.80 2.08 2f1yA1 ARG 153 HG2 0.07 0.03 0.00 -0.04 1.67 1.73 2f1yA1 ARG 153 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 2f1yA1 ARG 153 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 2f1yA1 ARG 153 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 2f1yA1 ILE 154 H 0.16 0.61 0.44 -0.55 8.25 8.92 2f1yA1 ILE 154 HA 0.24 0.17 0.77 -0.75 4.18 4.61 2f1yA1 ILE 154 HB 0.42 -0.01 -0.01 -0.04 1.89 2.25 2f1yA1 ILE 154 HG12 0.19 0.01 -0.09 -0.04 1.49 1.56 2f1yA1 ILE 154 HG13 0.24 -0.07 -0.26 -0.04 1.21 1.08 2f1yA1 ILE 154 HG23 0.11 0.01 -0.24 -0.04 0.93 0.77 2f1yA1 ILE 154 HD13 0.40 0.01 -0.16 -0.04 0.88 1.08 2f1yA1 SER 155 H 0.18 0.34 0.17 -0.55 8.46 8.60 2f1yA1 SER 155 HA 0.14 0.29 0.91 -0.75 4.49 5.08 2f1yA1 SER 155 HB2 0.10 0.00 0.05 -0.04 3.95 4.06 2f1yA1 SER 155 HB3 0.10 0.03 0.02 -0.04 3.93 4.04 2f1yA1 HIS 156 H 0.17 0.65 0.34 -0.55 8.41 9.02 2f1yA1 HIS 156 HA -0.43 0.07 0.67 -0.75 4.63 4.19 2f1yA1 HIS 156 HB2 -1.27 0.07 -0.32 -0.04 3.26 1.70 2f1yA1 HIS 156 HB3 -0.59 -0.02 -0.15 -0.04 3.20 2.39 2f1yA1 HIS 156 HD2 -1.26 -0.03 0.11 -0.04 6.97 5.74 2f1yA1 HIS 156 HE1 -0.43 0.38 0.04 -0.04 7.75 7.70 2f1yA1 LEU 157 H -0.72 0.21 0.13 -0.55 8.37 7.44 2f1yA1 LEU 157 HA -0.10 0.11 0.90 -0.75 4.35 4.51 2f1yA1 LEU 157 HB2 -0.34 -0.03 0.09 -0.04 1.64 1.32 2f1yA1 LEU 157 HB3 -0.43 0.00 0.20 -0.04 1.64 1.37 2f1yA1 LEU 157 HG -0.28 0.09 -0.22 -0.04 1.64 1.19 2f1yA1 LEU 157 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.67 2f1yA1 LEU 157 HD23 -0.32 -0.00 -0.02 -0.04 0.89 0.50 2f1yA1 PHE 158 H 0.35 0.67 0.27 -0.55 8.34 9.08 2f1yA1 PHE 158 HA -0.10 0.25 0.59 -0.75 4.62 4.61 2f1yA1 PHE 158 HB2 0.25 -0.04 0.15 -0.04 3.15 3.46 2f1yA1 PHE 158 HB3 0.31 0.06 -0.04 -0.04 3.06 3.34 2f1yA1 PHE 158 HD2 0.25 0.10 -0.07 -0.04 7.28 7.52 2f1yA1 PHE 158 HE2 0.35 0.07 -0.17 -0.04 7.38 7.59 2f1yA1 PHE 158 HZ 0.45 -0.01 -0.14 -0.04 7.32 7.57 2f1yA1 PHE 159 H -0.09 0.48 0.14 -0.55 8.34 8.31 2f1yA1 PHE 159 HA -1.83 0.17 0.35 -0.75 4.62 2.56 2f1yA1 PHE 159 HB2 -0.58 0.06 0.24 -0.04 3.15 2.84 2f1yA1 PHE 159 HB3 -0.46 0.09 -0.11 -0.04 3.06 2.54 2f1yA1 PHE 159 HD2 -0.29 0.15 0.01 -0.04 7.28 7.11 2f1yA1 PHE 159 HE2 -0.21 0.05 0.01 -0.04 7.38 7.19 2f1yA1 PHE 159 HZ -0.15 0.04 -0.02 -0.04 7.32 7.14 2f1yA1 HIS 160 H -0.48 0.22 0.13 -0.55 8.41 7.73 2f1yA1 HIS 160 HA 0.08 0.15 0.26 -0.75 4.63 4.36 2f1yA1 HIS 160 HB2 0.06 0.09 0.08 -0.04 3.26 3.46 2f1yA1 HIS 160 HB3 -0.11 0.02 0.19 -0.04 3.20 3.26 2f1yA1 HIS 160 HD2 -0.04 0.03 -0.14 -0.04 6.97 6.78 2f1yA1 HIS 160 HE1 0.08 0.01 0.05 -0.04 7.75 7.83 2f1yA1 LYS 161 H -1.77 0.04 -0.22 -0.55 8.42 5.91 2f1yA1 LYS 161 HA -0.47 0.15 0.58 -0.75 4.32 3.82 2f1yA1 LYS 161 HB2 -1.21 -0.02 0.03 -0.04 1.87 0.63 2f1yA1 LYS 161 HB3 -0.38 0.02 0.05 -0.04 1.79 1.44 2f1yA1 LYS 161 HG2 -0.46 0.04 -0.00 -0.04 1.46 0.99 2f1yA1 LYS 161 HG3 -1.15 -0.05 0.02 -0.04 1.46 0.25 2f1yA1 LYS 161 HD2 0.09 -0.00 0.01 -0.04 1.69 1.75 2f1yA1 LYS 161 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 2f1yA1 LYS 161 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 2f1yA1 LYS 161 HE3 0.13 -0.01 0.01 -0.04 2.99 3.08 2f1yA1 GLU 162 H -1.06 0.19 -0.29 -0.55 8.60 6.89 2f1yA1 GLU 162 HA -0.06 0.14 0.79 -0.75 4.29 4.41 2f1yA1 GLU 162 HB2 0.01 -0.02 0.19 -0.04 2.09 2.24 2f1yA1 GLU 162 HB3 0.23 0.04 0.16 -0.04 1.99 2.38 2f1yA1 GLU 162 HG2 0.07 0.09 -0.01 -0.04 2.34 2.44 2f1yA1 GLU 162 HG3 -0.18 -0.12 -0.49 -0.04 2.34 1.51 2f1yA1 ASN 163 H 0.02 0.20 -0.08 -0.55 8.53 8.12 2f1yA1 ASN 163 HA 0.41 0.12 0.84 -0.75 4.76 5.38 2f1yA1 ASN 163 HB2 0.32 0.20 0.12 -0.04 2.88 3.47 2f1yA1 ASN 163 HB3 0.39 0.09 -0.09 -0.04 2.79 3.14 2f1yA1 ASN 163 HD21 0.06 -0.00 0.03 -0.04 7.03 7.07 2f1yA1 ASN 163 HD22 0.18 0.07 0.02 -0.04 7.74 7.97 2f1yA1 ASP 164 H 0.19 0.24 -0.16 -0.55 8.40 8.13 2f1yA1 ASP 164 HA 0.52 0.32 0.78 -0.75 4.63 5.50 2f1yA1 ASP 164 HB2 0.21 -0.01 -0.16 -0.04 2.71 2.71 2f1yA1 ASP 164 HB3 0.13 -0.01 -0.18 -0.04 2.70 2.60 2f1yA1 TRP 165 H 0.53 0.60 0.25 -0.55 7.97 8.80 2f1yA1 TRP 165 HA -0.03 0.09 0.68 -0.75 4.62 4.60 2f1yA1 TRP 165 HB2 -0.65 0.06 -0.38 -0.04 3.23 2.22 2f1yA1 TRP 165 HB3 -0.06 -0.03 -0.04 -0.04 3.23 3.06 2f1yA1 TRP 165 HD1 -0.16 -0.07 -0.15 -0.04 7.22 6.80 2f1yA1 TRP 165 HE1 -0.17 -0.01 0.05 -0.04 10.20 10.03 2f1yA1 TRP 165 HE3 -0.59 0.17 0.10 -0.04 7.59 7.24 2f1yA1 TRP 165 HZ2 -0.11 -0.01 0.06 -0.04 7.44 7.34 2f1yA1 TRP 165 HZ3 -0.17 -0.01 0.06 -0.04 7.13 6.97 2f1yA1 TRP 165 HH2 -0.08 -0.02 0.05 -0.04 7.19 7.09 2f1yA1 GLY 166 H -0.58 0.31 0.18 -0.55 8.43 7.79 2f1yA1 GLY 166 HA2 -0.52 0.07 0.40 -0.51 4.01 3.45 2f1yA1 GLY 166 HA3 -0.47 0.14 0.65 -0.51 4.01 3.81 2f1yA1 PHE 167 H -0.42 0.68 0.28 -0.55 8.34 8.33 2f1yA1 PHE 167 HA -0.27 0.18 1.08 -0.75 4.62 4.86 2f1yA1 PHE 167 HB2 0.18 0.00 0.10 -0.04 3.15 3.39 2f1yA1 PHE 167 HB3 0.01 -0.01 -0.19 -0.04 3.06 2.83 2f1yA1 PHE 167 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 2f1yA1 PHE 167 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2f1yA1 PHE 167 HZ 0.04 0.24 -0.07 -0.04 7.32 7.50 2f1yA1 SER 168 H 0.01 0.21 0.11 -0.55 8.46 8.25 2f1yA1 SER 168 HA 0.27 0.06 0.40 -0.75 4.49 4.47 2f1yA1 SER 168 HB2 0.16 0.05 -0.00 -0.04 3.95 4.11 2f1yA1 SER 168 HB3 0.25 0.01 0.04 -0.04 3.93 4.20 2f1yA1 ASN 169 H 0.16 0.04 -0.33 -0.55 8.53 7.84 2f1yA1 ASN 169 HA 0.16 0.19 0.69 -0.75 4.76 5.05 2f1yA1 ASN 169 HB2 0.10 0.02 -0.12 -0.04 2.88 2.84 2f1yA1 ASN 169 HB3 0.09 -0.02 0.08 -0.04 2.79 2.91 2f1yA1 ASN 169 HD21 0.03 -0.02 -0.07 -0.04 7.03 6.94 2f1yA1 ASN 169 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.70 2f1yA1 PHE 170 H 0.33 0.64 -0.10 -0.55 8.34 8.66 2f1yA1 PHE 170 HA -0.03 0.01 0.43 -0.75 4.62 4.28 2f1yA1 PHE 170 HB2 0.22 0.01 0.15 -0.04 3.15 3.49 2f1yA1 PHE 170 HB3 0.22 0.06 0.06 -0.04 3.06 3.36 2f1yA1 PHE 170 HD2 -0.00 -0.04 -0.10 -0.04 7.28 7.09 2f1yA1 PHE 170 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 2f1yA1 PHE 170 HZ 0.03 0.20 -0.08 -0.04 7.32 7.44 2f1yA1 MET 171 H 0.22 0.25 0.06 -0.55 8.47 8.45 2f1yA1 MET 171 HA -0.23 0.15 0.53 -0.75 4.52 4.22 2f1yA1 MET 171 HB2 0.06 -0.05 -0.11 -0.04 2.15 2.01 2f1yA1 MET 171 HB3 -0.21 0.02 -0.03 -0.04 2.03 1.77 2f1yA1 MET 171 HG2 -0.84 0.01 0.10 -0.04 2.63 1.86 2f1yA1 MET 171 HG3 -0.39 0.13 -0.30 -0.04 2.56 1.95 2f1yA1 MET 171 HE3 -0.70 -0.01 -0.11 -0.04 2.10 1.24 2f1yA1 ALA 172 H -0.11 0.16 0.14 -0.55 8.40 8.04 2f1yA1 ALA 172 HA 0.11 0.23 0.65 -0.75 4.34 4.57 2f1yA1 ALA 172 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 2f1yA1 TRP 173 H 0.34 0.86 0.42 -0.55 7.97 9.05 2f1yA1 TRP 173 HA 0.14 0.05 0.32 -0.75 4.62 4.38 2f1yA1 TRP 173 HB2 0.11 0.02 -0.32 -0.04 3.23 3.00 2f1yA1 TRP 173 HB3 0.08 0.06 0.00 -0.04 3.23 3.33 2f1yA1 TRP 173 HD1 0.07 -0.04 -0.26 -0.04 7.22 6.95 2f1yA1 TRP 173 HE1 0.05 0.01 -0.05 -0.04 10.20 10.17 2f1yA1 TRP 173 HE3 0.14 0.01 -0.34 -0.04 7.59 7.36 2f1yA1 TRP 173 HZ2 -0.29 0.14 -0.04 -0.04 7.44 7.20 2f1yA1 TRP 173 HZ3 -0.06 -0.04 -0.16 -0.04 7.13 6.83 2f1yA1 TRP 173 HH2 -0.70 0.06 -0.04 -0.04 7.19 6.47 2f1yA1 SER 174 H 0.22 0.17 -0.12 -0.55 8.46 8.18 2f1yA1 SER 174 HA 0.17 0.12 0.40 -0.75 4.49 4.42 2f1yA1 SER 174 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 2f1yA1 SER 174 HB3 0.14 0.06 0.07 -0.04 3.93 4.16 2f1yA1 GLU 175 H 0.02 0.13 -0.41 -0.55 8.60 7.79 2f1yA1 GLU 175 HA 0.01 0.11 0.54 -0.75 4.29 4.20 2f1yA1 GLU 175 HB2 -0.05 -0.05 0.08 -0.04 2.09 2.03 2f1yA1 GLU 175 HB3 -0.11 0.07 0.09 -0.04 1.99 2.00 2f1yA1 GLU 175 HG2 -0.05 0.05 -0.11 -0.04 2.34 2.19 2f1yA1 GLU 175 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 2f1yA1 VAL 176 H -0.11 0.36 -0.18 -0.55 8.24 7.75 2f1yA1 VAL 176 HA -0.15 0.11 0.48 -0.75 4.13 3.82 2f1yA1 VAL 176 HB -0.29 -0.01 -0.03 -0.04 2.12 1.74 2f1yA1 VAL 176 HG13 -0.32 0.01 -0.05 -0.04 0.97 0.56 2f1yA1 VAL 176 HG23 -0.51 -0.01 -0.13 -0.04 0.95 0.26 2f1yA1 THR 177 H -0.14 0.38 -0.23 -0.55 8.28 7.74 2f1yA1 THR 177 HA -0.07 0.07 0.46 -0.75 4.39 4.09 2f1yA1 THR 177 HB 0.06 -0.09 0.03 -0.04 4.32 4.29 2f1yA1 THR 177 HG23 -0.31 0.01 -0.08 -0.04 1.22 0.79 2f1yA1 ASP 178 H 0.01 0.19 -0.58 -0.55 8.40 7.46 2f1yA1 ASP 178 HA 0.03 0.08 0.45 -0.75 4.63 4.44 2f1yA1 ASP 178 HB2 0.03 0.30 0.18 -0.04 2.71 3.18 2f1yA1 ASP 178 HB3 0.03 0.02 0.14 -0.04 2.70 2.84 2f1yA1 PRO 179 HA 0.04 0.09 0.45 -0.51 4.44 4.51 2f1yA1 PRO 179 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 2f1yA1 PRO 179 HB3 0.03 0.01 0.16 -0.04 2.02 2.18 2f1yA1 PRO 179 HG2 0.02 -0.00 0.06 -0.04 2.03 2.07 2f1yA1 PRO 179 HG3 0.03 0.04 0.10 -0.04 2.03 2.15 2f1yA1 PRO 179 HD2 0.03 0.04 0.27 -0.04 3.68 3.97 2f1yA1 PRO 179 HD3 0.04 0.31 0.33 -0.04 3.65 4.29 2f1yA1 GLU 180 H 0.01 0.10 -0.45 -0.55 8.60 7.71 2f1yA1 GLU 180 HA -0.01 0.17 0.69 -0.75 4.29 4.39 2f1yA1 GLU 180 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 2f1yA1 GLU 180 HB3 -0.01 0.01 0.01 -0.04 1.99 1.97 2f1yA1 GLU 180 HG2 -0.02 0.03 0.16 -0.04 2.34 2.47 2f1yA1 GLU 180 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 2f1yA1 LYS 181 H -0.03 0.43 -0.27 -0.55 8.42 7.99 2f1yA1 LYS 181 HA -0.12 0.21 0.92 -0.75 4.32 4.58 2f1yA1 LYS 181 HB2 0.01 -0.04 0.08 -0.04 1.87 1.88 2f1yA1 LYS 181 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 2f1yA1 LYS 181 HG2 0.09 0.03 0.07 -0.04 1.46 1.61 2f1yA1 LYS 181 HG3 -0.02 -0.00 0.09 -0.04 1.46 1.49 2f1yA1 LYS 181 HD2 -0.06 0.10 0.09 -0.04 1.69 1.77 2f1yA1 LYS 181 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.51 2f1yA1 LYS 181 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2f1yA1 LYS 181 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 2f1yA1 GLY 182 H -0.14 0.14 -0.01 -0.55 8.43 7.87 2f1yA1 GLY 182 HA2 -0.60 0.03 0.29 -0.51 4.01 3.22 2f1yA1 GLY 182 HA3 -0.68 0.12 0.59 -0.51 4.01 3.53 2f1yA1 PHE 183 H -0.13 0.13 0.01 -0.55 8.34 7.80 2f1yA1 PHE 183 HA -0.26 0.29 0.98 -0.75 4.62 4.87 2f1yA1 PHE 183 HB2 -0.20 0.15 0.08 -0.04 3.15 3.14 2f1yA1 PHE 183 HB3 -0.26 -0.05 0.12 -0.04 3.06 2.82 2f1yA1 PHE 183 HD2 -0.16 0.13 -0.16 -0.04 7.28 7.05 2f1yA1 PHE 183 HE2 -0.08 -0.05 -0.01 -0.04 7.38 7.19 2f1yA1 PHE 183 HZ -0.04 0.12 0.02 -0.04 7.32 7.38 2f1yA1 ILE 184 H 0.12 0.02 0.05 -0.55 8.25 7.89 2f1yA1 ILE 184 HA 0.01 0.42 0.90 -0.75 4.18 4.76 2f1yA1 ILE 184 HB -0.08 0.25 -0.20 -0.04 1.89 1.81 2f1yA1 ILE 184 HG12 0.01 -0.25 -0.21 -0.04 1.49 1.00 2f1yA1 ILE 184 HG13 -0.06 0.06 -0.29 -0.04 1.21 0.88 2f1yA1 ILE 184 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 2f1yA1 ILE 184 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 2f1yA1 ASP 185 H -0.02 0.58 0.23 -0.55 8.40 8.65 2f1yA1 ASP 185 HA -0.13 0.14 0.86 -0.75 4.63 4.75 2f1yA1 ASP 185 HB2 -0.69 0.01 -0.18 -0.04 2.71 1.81 2f1yA1 ASP 185 HB3 -0.27 0.02 0.04 -0.04 2.70 2.45 2f1yA1 ASP 186 H -0.06 0.22 0.14 -0.55 8.40 8.15 2f1yA1 ASP 186 HA -0.02 0.06 0.33 -0.75 4.63 4.24 2f1yA1 ASP 186 HB2 -0.06 -0.01 -0.09 -0.04 2.71 2.51 2f1yA1 ASP 186 HB3 -0.05 0.21 0.06 -0.04 2.70 2.88 2f1yA1 ASP 187 H 0.00 0.05 -0.33 -0.55 8.40 7.58 2f1yA1 ASP 187 HA 0.05 0.05 0.18 -0.75 4.63 4.16 2f1yA1 ASP 187 HB2 0.04 0.01 -0.19 -0.04 2.71 2.54 2f1yA1 ASP 187 HB3 0.05 0.11 0.26 -0.04 2.70 3.07 2f1yA1 LYS 188 H -0.02 0.10 -0.31 -0.55 8.42 7.63 2f1yA1 LYS 188 HA 0.01 0.29 1.07 -0.75 4.32 4.94 2f1yA1 LYS 188 HB2 -0.05 0.14 0.11 -0.04 1.87 2.03 2f1yA1 LYS 188 HB3 -0.04 -0.03 -0.11 -0.04 1.79 1.57 2f1yA1 LYS 188 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.26 2f1yA1 LYS 188 HG3 -0.01 0.19 -0.34 -0.04 1.46 1.26 2f1yA1 LYS 188 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 2f1yA1 LYS 188 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.50 2f1yA1 LYS 188 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2f1yA1 LYS 188 HE3 -0.01 0.07 0.02 -0.04 2.99 3.03 2f1yA1 VAL 189 H -0.10 0.55 0.29 -0.55 8.24 8.44 2f1yA1 VAL 189 HA -0.24 0.35 1.07 -0.75 4.13 4.55 2f1yA1 VAL 189 HB -0.68 -0.04 0.12 -0.04 2.12 1.48 2f1yA1 VAL 189 HG13 -0.93 0.04 -0.08 -0.04 0.97 -0.04 2f1yA1 VAL 189 HG23 -0.95 0.02 -0.19 -0.04 0.95 -0.20 2f1yA1 THR 190 H -0.22 0.31 0.20 -0.55 8.28 8.02 2f1yA1 THR 190 HA -0.06 0.19 1.09 -0.75 4.39 4.86 2f1yA1 THR 190 HB -0.05 -0.01 0.11 -0.04 4.32 4.32 2f1yA1 THR 190 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 2f1yA1 PHE 191 H 0.19 0.73 0.40 -0.55 8.34 9.11 2f1yA1 PHE 191 HA -0.19 0.25 1.05 -0.75 4.62 4.97 2f1yA1 PHE 191 HB2 -0.14 -0.00 0.16 -0.04 3.15 3.12 2f1yA1 PHE 191 HB3 -0.64 0.02 0.04 -0.04 3.06 2.44 2f1yA1 PHE 191 HD2 -1.30 0.09 -0.00 -0.04 7.28 6.02 2f1yA1 PHE 191 HE2 -0.34 -0.01 -0.10 -0.04 7.38 6.89 2f1yA1 PHE 191 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.06 2f1yA1 GLU 192 H 0.18 0.80 0.46 -0.55 8.60 9.50 2f1yA1 GLU 192 HA 0.01 0.26 1.15 -0.75 4.29 4.95 2f1yA1 GLU 192 HB2 0.04 -0.05 -0.22 -0.04 2.09 1.82 2f1yA1 GLU 192 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 2f1yA1 GLU 192 HG2 0.03 0.04 -0.24 -0.04 2.34 2.13 2f1yA1 GLU 192 HG3 0.04 -0.02 -0.20 -0.04 2.34 2.12 2f1yA1 VAL 193 H -0.26 0.67 0.38 -0.55 8.24 8.49 2f1yA1 VAL 193 HA -0.00 0.39 1.14 -0.75 4.13 4.91 2f1yA1 VAL 193 HB -0.83 -0.01 0.04 -0.04 2.12 1.28 2f1yA1 VAL 193 HG13 -0.03 -0.02 -0.32 -0.04 0.97 0.56 2f1yA1 VAL 193 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 2f1yA1 PHE 194 H 0.11 0.50 0.33 -0.55 8.34 8.74 2f1yA1 PHE 194 HA -0.00 0.26 1.07 -0.75 4.62 5.19 2f1yA1 PHE 194 HB2 -0.00 -0.01 0.06 -0.04 3.15 3.15 2f1yA1 PHE 194 HB3 -0.01 -0.06 0.23 -0.04 3.06 3.18 2f1yA1 PHE 194 HD2 -0.00 -0.00 -0.12 -0.04 7.28 7.11 2f1yA1 PHE 194 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.18 2f1yA1 PHE 194 HZ -0.02 -0.01 -0.10 -0.04 7.32 7.16 2f1yA1 VAL 195 H -0.31 0.65 0.32 -0.55 8.24 8.35 2f1yA1 VAL 195 HA -0.47 0.25 1.18 -0.75 4.13 4.34 2f1yA1 VAL 195 HB -0.35 -0.03 -0.17 -0.04 2.12 1.53 2f1yA1 VAL 195 HG13 -0.51 0.02 -0.07 -0.04 0.97 0.36 2f1yA1 VAL 195 HG23 -1.08 -0.00 -0.24 -0.04 0.95 -0.42 2f1yA1 GLN 196 H -0.43 0.67 0.39 -0.55 8.47 8.56 2f1yA1 GLN 196 HA -0.31 0.26 1.08 -0.75 4.36 4.63 2f1yA1 GLN 196 HB2 -0.22 -0.06 0.25 -0.04 2.15 2.08 2f1yA1 GLN 196 HB3 -0.16 0.02 0.07 -0.04 2.02 1.91 2f1yA1 GLN 196 HG2 -0.29 0.01 -0.06 -0.04 2.40 2.03 2f1yA1 GLN 196 HG3 -0.91 -0.05 -0.26 -0.04 2.39 1.13 2f1yA1 GLN 196 HE21 0.14 -0.01 -0.05 -0.04 6.97 7.02 2f1yA1 GLN 196 HE22 0.15 0.01 -0.05 -0.04 7.69 7.76 2f1yA1 ALA 197 H -0.16 0.80 0.31 -0.55 8.40 8.80 2f1yA1 ALA 197 HA -0.05 0.22 1.17 -0.75 4.34 4.93 2f1yA1 ALA 197 HB3 0.02 -0.00 -0.09 -0.04 1.41 1.30 2f1yA1 ASP 198 H 0.03 0.71 0.36 -0.55 8.40 8.95 2f1yA1 ASP 198 HA 0.03 -0.06 0.47 -0.75 4.63 4.33 2f1yA1 ASP 198 HB2 0.11 0.21 0.01 -0.04 2.71 3.00 2f1yA1 ASP 198 HB3 0.10 -0.05 0.24 -0.04 2.70 2.95 2f1yA1 LEU 199 H -0.12 0.14 -0.13 -0.55 8.37 7.71 2f1yA1 LEU 199 HA -0.01 0.23 0.49 -0.75 4.35 4.31 2f1yA1 LEU 199 HB2 -0.09 -0.04 -0.01 -0.04 1.64 1.46 2f1yA1 LEU 199 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 2f1yA1 LEU 199 HG -0.09 -0.04 -0.19 -0.04 1.64 1.29 2f1yA1 LEU 199 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.82 2f1yA1 LEU 199 HD23 -0.01 0.04 -0.04 -0.04 0.89 0.83 2f1yA1 ASP 200 H -0.04 -0.05 -0.41 -0.55 8.40 7.35 2f1yA1 ASP 200 HA 0.01 0.14 0.56 -0.75 4.63 4.58 2f1yA1 ASP 200 HB2 0.07 0.02 0.05 -0.04 2.71 2.81 2f1yA1 ASP 200 HB3 0.07 -0.01 0.03 -0.04 2.70 2.74 2f1yA1 ALA 201 H 0.03 0.39 -0.31 -0.55 8.40 7.97 2f1yA1 ALA 201 HA 0.03 0.12 0.82 -0.75 4.34 4.55 2f1yA1 ALA 201 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2f1yA1 GLY 202 H 0.02 0.27 0.18 -0.55 8.43 8.35 2f1yA1 GLY 202 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2f1yA1 GLY 202 HA3 0.01 0.11 0.36 -0.51 4.01 3.99 2f1yA1 VAL 203 H 0.00 0.11 0.13 -0.55 8.24 7.93 2f1yA1 VAL 203 HA -0.01 0.07 0.54 -0.75 4.13 3.98 2f1yA1 VAL 203 HB -0.01 0.02 0.10 -0.04 2.12 2.19 2f1yA1 VAL 203 HG13 -0.02 0.00 0.05 -0.04 0.97 0.97 2f1yA1 VAL 203 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 2f1yA1 SER 204 H -0.01 0.10 0.17 -0.55 8.46 8.18 2f1yA1 SER 204 HA 0.00 0.12 0.40 -0.75 4.49 4.25 2f1yA1 SER 204 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2f1yA1 SER 204 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2f1yA1 GLU 205 H -0.00 0.21 -0.25 -0.55 8.60 8.01 2f1yA1 GLU 205 HA 0.00 0.18 0.15 -0.75 4.29 3.86 2f1yA1 GLU 205 HB2 -0.00 -0.07 -0.19 -0.04 2.09 1.79 2f1yA1 GLU 205 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 2f1yA1 GLU 205 HG2 0.00 -0.03 0.13 -0.04 2.34 2.40 2f1yA1 GLU 205 HG3 0.00 0.58 0.07 -0.04 2.34 2.95