============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 5 1.000 18.342 49.556 -0.288 -99.200 -91.000 PHE 14 1.000 7.461 44.732 11.083 -99.200 -91.000 TYR 36 0.840 22.535 50.001 -10.203 -99.200 -91.000 PHE 37 1.000 21.948 50.907 -2.027 -99.200 -91.000 TYR 54 0.840 4.030 49.876 6.837 -99.200 -91.000 PHE 56 1.000 6.183 57.715 -0.897 -99.200 -91.000 TYR 57 0.840 6.217 55.844 7.704 -99.200 -91.000 TYR 70 0.840 21.099 57.588 -1.152 -99.200 -91.000 TYR 73 0.840 21.309 60.476 -7.496 -99.200 -91.000 PHE 74 1.000 14.699 57.947 -2.786 -99.200 -91.000 PHE 79 1.000 2.813 65.377 -8.909 -99.200 -91.000 TYR 82 0.840 2.461 62.643 -1.231 -99.200 -91.000 TYR 86 0.840 -4.021 61.936 -1.011 -99.200 -91.000 PHE 100 1.000 3.598 68.523 0.985 -99.200 -91.000 TRP 103 1.040 9.174 64.404 3.015 -99.200 -91.000 TRP6 103 1.020 7.954 63.349 1.295 -99.200 -91.000 PHE 114 1.000 12.441 64.813 -0.902 -99.200 -91.000 PHE 125 1.000 -2.785 64.432 -5.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bf0X1 ILE 8 HA 0.12 0.01 0.21 -0.75 4.18 3.77 2bf0X1 ILE 8 HB 0.11 -0.05 0.07 -0.04 1.89 1.98 2bf0X1 ILE 8 HG12 0.07 -0.01 0.05 -0.04 1.49 1.55 2bf0X1 ILE 8 HG13 0.08 0.05 0.02 -0.04 1.21 1.32 2bf0X1 ILE 8 HG23 0.31 0.01 -0.12 -0.04 0.93 1.08 2bf0X1 ILE 8 HD13 0.09 0.01 0.01 -0.04 0.88 0.96 2bf0X1 VAL 9 H 0.07 0.24 0.11 -0.55 8.24 8.11 2bf0X1 VAL 9 HA 0.36 0.08 0.39 -0.75 4.13 4.21 2bf0X1 VAL 9 HB -0.04 0.02 0.11 -0.04 2.12 2.16 2bf0X1 VAL 9 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2bf0X1 VAL 9 HG23 -0.14 0.02 0.03 -0.04 0.95 0.82 2bf0X1 LYS 10 H 0.06 0.18 -0.08 -0.55 8.42 8.03 2bf0X1 LYS 10 HA 0.07 0.12 0.40 -0.75 4.32 4.15 2bf0X1 LYS 10 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 2bf0X1 LYS 10 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 2bf0X1 LYS 10 HG2 0.03 0.00 -0.29 -0.04 1.46 1.17 2bf0X1 LYS 10 HG3 0.03 0.00 -0.00 -0.04 1.46 1.46 2bf0X1 LYS 10 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2bf0X1 LYS 10 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2bf0X1 LYS 10 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2bf0X1 LYS 10 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2bf0X1 ASP 11 H 0.09 0.14 -0.30 -0.55 8.40 7.79 2bf0X1 ASP 11 HA 0.04 0.04 0.43 -0.75 4.63 4.39 2bf0X1 ASP 11 HB2 0.09 0.12 0.08 -0.04 2.71 2.97 2bf0X1 ASP 11 HB3 0.05 0.02 -0.04 -0.04 2.70 2.69 2bf0X1 PHE 12 H 0.25 0.59 -0.11 -0.55 8.34 8.52 2bf0X1 PHE 12 HA -0.06 -0.02 0.29 -0.75 4.62 4.08 2bf0X1 PHE 12 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 2bf0X1 PHE 12 HB3 0.17 0.10 0.09 -0.04 3.06 3.38 2bf0X1 PHE 12 HD2 -0.26 0.03 -0.14 -0.04 7.28 6.87 2bf0X1 PHE 12 HE2 -0.19 0.12 -0.01 -0.04 7.38 7.26 2bf0X1 PHE 12 HZ -0.07 0.00 -0.09 -0.04 7.32 7.13 2bf0X1 ASN 13 H 0.23 0.52 -0.37 -0.55 8.53 8.36 2bf0X1 ASN 13 HA 0.15 0.03 0.40 -0.75 4.76 4.58 2bf0X1 ASN 13 HB2 0.12 0.08 0.18 -0.04 2.88 3.21 2bf0X1 ASN 13 HB3 0.08 -0.03 -0.04 -0.04 2.79 2.77 2bf0X1 ASN 13 HD21 0.15 -0.04 -0.04 -0.04 7.03 7.06 2bf0X1 ASN 13 HD22 0.13 0.07 -0.07 -0.04 7.74 7.83 2bf0X1 SER 14 H 0.04 0.53 -0.01 -0.55 8.46 8.48 2bf0X1 SER 14 HA 0.01 0.06 0.46 -0.75 4.49 4.27 2bf0X1 SER 14 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2bf0X1 SER 14 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2bf0X1 ILE 15 H -0.04 0.75 -0.02 -0.55 8.25 8.38 2bf0X1 ILE 15 HA -0.05 -0.01 0.40 -0.75 4.18 3.77 2bf0X1 ILE 15 HB -0.08 -0.05 0.05 -0.04 1.89 1.77 2bf0X1 ILE 15 HG12 -0.24 0.01 -0.11 -0.04 1.49 1.11 2bf0X1 ILE 15 HG13 -0.16 -0.00 -0.42 -0.04 1.21 0.59 2bf0X1 ILE 15 HG23 -0.18 0.27 0.01 -0.04 0.93 0.99 2bf0X1 ILE 15 HD13 -0.09 -0.03 -0.00 -0.04 0.88 0.71 2bf0X1 LEU 16 H -0.15 0.45 -0.39 -0.55 8.37 7.73 2bf0X1 LEU 16 HA -0.13 -0.04 0.33 -0.75 4.35 3.75 2bf0X1 LEU 16 HB2 -0.31 0.01 0.08 -0.04 1.64 1.38 2bf0X1 LEU 16 HB3 -0.05 0.18 0.10 -0.04 1.64 1.83 2bf0X1 LEU 16 HG 0.00 0.02 -0.08 -0.04 1.64 1.54 2bf0X1 LEU 16 HD13 -0.06 -0.03 0.06 -0.04 0.93 0.86 2bf0X1 LEU 16 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.81 2bf0X1 GLU 17 H -0.02 0.34 -0.39 -0.55 8.60 7.98 2bf0X1 GLU 17 HA 0.01 0.09 0.64 -0.75 4.29 4.29 2bf0X1 GLU 17 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 2bf0X1 GLU 17 HB3 0.02 -0.06 0.03 -0.04 1.99 1.93 2bf0X1 GLU 17 HG2 0.02 0.13 0.01 -0.04 2.34 2.46 2bf0X1 GLU 17 HG3 0.02 -0.07 0.00 -0.04 2.34 2.26 2bf0X1 GLU 18 H -0.01 0.41 -0.14 -0.55 8.60 8.31 2bf0X1 GLU 18 HA 0.03 0.06 0.50 -0.75 4.29 4.13 2bf0X1 GLU 18 HB2 -0.01 0.14 0.12 -0.04 2.09 2.30 2bf0X1 GLU 18 HB3 0.04 -0.11 0.15 -0.04 1.99 2.03 2bf0X1 GLU 18 HG2 -0.00 0.27 0.09 -0.04 2.34 2.66 2bf0X1 GLU 18 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 2bf0X1 LEU 19 H -0.02 0.28 -0.67 -0.55 8.37 7.42 2bf0X1 LEU 19 HA -0.12 -0.05 0.55 -0.75 4.35 3.98 2bf0X1 LEU 19 HB2 -0.08 -0.02 0.05 -0.04 1.64 1.55 2bf0X1 LEU 19 HB3 -0.01 0.21 0.15 -0.04 1.64 1.95 2bf0X1 LEU 19 HG 0.06 -0.04 -0.03 -0.04 1.64 1.59 2bf0X1 LEU 19 HD13 -0.18 -0.03 0.06 -0.04 0.93 0.75 2bf0X1 LEU 19 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2bf0X1 THR 20 H 0.11 0.52 0.12 -0.55 8.28 8.47 2bf0X1 THR 20 HA 0.15 0.15 0.70 -0.75 4.39 4.64 2bf0X1 THR 20 HB 0.11 -0.05 0.14 -0.04 4.32 4.48 2bf0X1 THR 20 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2bf0X1 PHE 21 H -0.16 0.12 0.01 -0.55 8.34 7.77 2bf0X1 PHE 21 HA -0.80 0.21 0.57 -0.75 4.62 3.84 2bf0X1 PHE 21 HB2 -0.24 -0.06 0.14 -0.04 3.15 2.95 2bf0X1 PHE 21 HB3 -0.15 0.12 -0.09 -0.04 3.06 2.90 2bf0X1 PHE 21 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.02 2bf0X1 PHE 21 HE2 -0.06 0.04 -0.04 -0.04 7.38 7.29 2bf0X1 PHE 21 HZ -0.05 -0.00 -0.02 -0.04 7.32 7.20 2bf0X1 ASN 22 H -0.36 0.19 0.06 -0.55 8.53 7.87 2bf0X1 ASN 22 HA -0.30 0.14 0.54 -0.75 4.76 4.38 2bf0X1 ASN 22 HB2 0.08 0.02 0.09 -0.04 2.88 3.04 2bf0X1 ASN 22 HB3 0.02 0.00 0.21 -0.04 2.79 2.98 2bf0X1 ASN 22 HD21 0.07 0.03 -0.03 -0.04 7.03 7.07 2bf0X1 ASN 22 HD22 0.24 0.01 0.01 -0.04 7.74 7.96 2bf0X1 SER 23 H -0.71 0.54 -0.02 -0.55 8.46 7.73 2bf0X1 SER 23 HA -0.42 0.14 0.68 -0.75 4.49 4.14 2bf0X1 SER 23 HB2 -1.67 0.07 0.01 -0.04 3.95 2.32 2bf0X1 SER 23 HB3 -0.67 0.07 0.16 -0.04 3.93 3.45 2bf0X1 ARG 24 H -0.09 0.28 0.20 -0.55 8.46 8.30 2bf0X1 ARG 24 HA -0.06 0.07 0.41 -0.75 4.34 4.00 2bf0X1 ARG 24 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 2bf0X1 ARG 24 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 2bf0X1 ARG 24 HG2 -0.02 0.04 0.16 -0.04 1.67 1.80 2bf0X1 ARG 24 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 2bf0X1 ARG 24 HD2 -0.04 0.02 -0.00 -0.04 3.22 3.16 2bf0X1 ARG 24 HD3 -0.05 -0.06 -0.06 -0.04 3.22 3.01 2bf0X1 PRO 25 HA -0.03 0.10 0.41 -0.51 4.44 4.41 2bf0X1 PRO 25 HB2 -0.03 -0.00 -0.01 -0.04 2.28 2.20 2bf0X1 PRO 25 HB3 -0.02 0.08 0.02 -0.04 2.02 2.06 2bf0X1 PRO 25 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 2bf0X1 PRO 25 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 2bf0X1 PRO 25 HD2 -0.07 -0.01 -0.01 -0.04 3.68 3.54 2bf0X1 PRO 25 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 2bf0X1 ILE 26 H -0.12 0.13 -0.26 -0.55 8.25 7.45 2bf0X1 ILE 26 HA -0.09 0.05 0.37 -0.75 4.18 3.76 2bf0X1 ILE 26 HB -0.20 0.04 0.11 -0.04 1.89 1.80 2bf0X1 ILE 26 HG12 -0.08 0.03 -0.01 -0.04 1.49 1.39 2bf0X1 ILE 26 HG13 -0.08 -0.09 -0.01 -0.04 1.21 0.99 2bf0X1 ILE 26 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.58 2bf0X1 ILE 26 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.65 2bf0X1 ILE 27 H -0.11 0.62 -0.11 -0.55 8.25 8.10 2bf0X1 ILE 27 HA -0.07 0.00 0.32 -0.75 4.18 3.68 2bf0X1 ILE 27 HB -0.05 0.07 0.10 -0.04 1.89 1.98 2bf0X1 ILE 27 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.40 2bf0X1 ILE 27 HG13 -0.06 -0.00 0.01 -0.04 1.21 1.12 2bf0X1 ILE 27 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 2bf0X1 ILE 27 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.76 2bf0X1 THR 28 H -0.05 0.73 -0.15 -0.55 8.28 8.26 2bf0X1 THR 28 HA -0.03 0.01 0.36 -0.75 4.39 3.98 2bf0X1 THR 28 HB -0.03 0.10 0.16 -0.04 4.32 4.50 2bf0X1 THR 28 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.07 2bf0X1 THR 29 H -0.06 0.55 -0.26 -0.55 8.28 7.96 2bf0X1 THR 29 HA -0.03 -0.01 0.37 -0.75 4.39 3.96 2bf0X1 THR 29 HB -0.08 0.11 0.23 -0.04 4.32 4.54 2bf0X1 THR 29 HG23 -0.06 -0.03 -0.15 -0.04 1.22 0.95 2bf0X1 LEU 30 H -0.12 0.76 0.02 -0.55 8.37 8.48 2bf0X1 LEU 30 HA -0.21 -0.03 0.38 -0.75 4.35 3.73 2bf0X1 LEU 30 HB2 -0.14 0.12 0.11 -0.04 1.64 1.69 2bf0X1 LEU 30 HB3 -0.28 -0.06 0.00 -0.04 1.64 1.26 2bf0X1 LEU 30 HG -0.29 0.06 -0.00 -0.04 1.64 1.36 2bf0X1 LEU 30 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.55 2bf0X1 LEU 30 HD23 -1.11 -0.03 -0.01 -0.04 0.89 -0.30 2bf0X1 THR 31 H -0.04 0.52 -0.39 -0.55 8.28 7.82 2bf0X1 THR 31 HA -0.03 -0.04 0.25 -0.75 4.39 3.82 2bf0X1 THR 31 HB -0.02 0.19 0.11 -0.04 4.32 4.56 2bf0X1 THR 31 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 2bf0X1 LYS 32 H -0.02 0.48 -0.15 -0.55 8.42 8.18 2bf0X1 LYS 32 HA 0.01 0.05 0.49 -0.75 4.32 4.12 2bf0X1 LYS 32 HB2 -0.00 0.08 0.13 -0.04 1.87 2.04 2bf0X1 LYS 32 HB3 -0.00 0.06 0.14 -0.04 1.79 1.95 2bf0X1 LYS 32 HG2 0.02 -0.04 -0.08 -0.04 1.46 1.31 2bf0X1 LYS 32 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2bf0X1 LYS 32 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2bf0X1 LYS 32 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2bf0X1 LYS 32 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2bf0X1 LYS 32 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2bf0X1 LEU 33 H -0.00 0.54 -0.10 -0.55 8.37 8.26 2bf0X1 LEU 33 HA 0.06 -0.00 0.32 -0.75 4.35 3.97 2bf0X1 LEU 33 HB2 0.04 0.14 0.13 -0.04 1.64 1.91 2bf0X1 LEU 33 HB3 -0.05 -0.07 -0.04 -0.04 1.64 1.44 2bf0X1 LEU 33 HG 0.01 0.10 0.03 -0.04 1.64 1.74 2bf0X1 LEU 33 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2bf0X1 LEU 33 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 2bf0X1 ALA 34 H -0.05 0.51 -0.26 -0.55 8.40 8.05 2bf0X1 ALA 34 HA 0.28 -0.02 0.36 -0.75 4.34 4.19 2bf0X1 ALA 34 HB3 -0.33 0.01 0.02 -0.04 1.41 1.08 2bf0X1 GLU 35 H 0.02 0.50 -0.15 -0.55 8.60 8.42 2bf0X1 GLU 35 HA 0.12 0.03 0.43 -0.75 4.29 4.11 2bf0X1 GLU 35 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 2bf0X1 GLU 35 HB3 0.04 0.09 0.25 -0.04 1.99 2.32 2bf0X1 GLU 35 HG2 0.05 -0.03 -0.26 -0.04 2.34 2.06 2bf0X1 GLU 35 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 2bf0X1 GLU 36 H 0.09 0.54 -0.20 -0.55 8.60 8.48 2bf0X1 GLU 36 HA 0.07 0.10 0.52 -0.75 4.29 4.23 2bf0X1 GLU 36 HB2 0.08 0.02 0.02 -0.04 2.09 2.17 2bf0X1 GLU 36 HB3 0.06 -0.07 0.10 -0.04 1.99 2.04 2bf0X1 GLU 36 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 2bf0X1 GLU 36 HG3 0.05 0.18 0.05 -0.04 2.34 2.57 2bf0X1 ASN 37 H 0.23 0.38 -0.40 -0.55 8.53 8.19 2bf0X1 ASN 37 HA 0.10 0.16 1.01 -0.75 4.76 5.28 2bf0X1 ASN 37 HB2 0.49 0.09 0.15 -0.04 2.88 3.57 2bf0X1 ASN 37 HB3 0.12 -0.15 0.15 -0.04 2.79 2.87 2bf0X1 ASN 37 HD21 0.14 -0.07 -0.06 -0.04 7.03 6.99 2bf0X1 ASN 37 HD22 0.22 0.76 0.15 -0.04 7.74 8.83 2bf0X1 ILE 38 H 0.08 0.31 -0.17 -0.55 8.25 7.93 2bf0X1 ILE 38 HA 0.04 0.09 0.37 -0.75 4.18 3.93 2bf0X1 ILE 38 HB -0.00 -0.04 0.08 -0.04 1.89 1.89 2bf0X1 ILE 38 HG12 0.07 0.11 0.08 -0.04 1.49 1.71 2bf0X1 ILE 38 HG13 0.02 0.00 0.09 -0.04 1.21 1.28 2bf0X1 ILE 38 HG23 -0.11 -0.01 0.03 -0.04 0.93 0.80 2bf0X1 ILE 38 HD13 0.14 0.04 0.08 -0.04 0.88 1.09 2bf0X1 SER 39 H -0.00 0.10 -0.31 -0.55 8.46 7.70 2bf0X1 SER 39 HA -0.05 0.08 0.43 -0.75 4.49 4.20 2bf0X1 SER 39 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2bf0X1 SER 39 HB3 -0.01 0.01 0.09 -0.04 3.93 3.98 2bf0X1 CYS 40 H -0.11 0.61 -0.29 -0.55 8.50 8.16 2bf0X1 CYS 40 HA -0.12 0.15 0.68 -0.75 4.58 4.53 2bf0X1 CYS 40 HB2 -0.70 0.20 0.09 -0.04 2.97 2.51 2bf0X1 CYS 40 HB3 -0.79 -0.16 0.15 -0.04 2.97 2.13 2bf0X1 ALA 41 H -0.17 0.56 -0.38 -0.55 8.40 7.87 2bf0X1 ALA 41 HA -0.04 -0.12 0.53 -0.75 4.34 3.95 2bf0X1 ALA 41 HB3 -0.51 0.03 0.11 -0.04 1.41 1.01 2bf0X1 GLN 42 H 0.00 -0.12 0.18 -0.55 8.47 7.98 2bf0X1 GLN 42 HA -0.08 0.02 0.38 -0.75 4.36 3.93 2bf0X1 GLN 42 HB2 -0.17 0.13 0.18 -0.04 2.15 2.24 2bf0X1 GLN 42 HB3 -0.36 0.07 0.22 -0.04 2.02 1.91 2bf0X1 GLN 42 HG2 -0.37 0.05 0.02 -0.04 2.40 2.06 2bf0X1 GLN 42 HG3 -0.32 -0.03 -0.11 -0.04 2.39 1.90 2bf0X1 GLN 42 HE21 -0.16 0.04 -0.01 -0.04 6.97 6.81 2bf0X1 GLN 42 HE22 -0.15 -0.04 0.05 -0.04 7.69 7.51 2bf0X1 TYR 43 H -0.23 0.47 -0.37 -0.55 8.29 7.60 2bf0X1 TYR 43 HA -0.07 0.11 0.57 -0.75 4.56 4.42 2bf0X1 TYR 43 HB2 -0.37 0.23 0.17 -0.04 3.06 3.06 2bf0X1 TYR 43 HB3 -0.15 -0.03 0.01 -0.04 2.98 2.77 2bf0X1 TYR 43 HD2 -0.12 0.00 0.04 -0.04 7.15 7.03 2bf0X1 TYR 43 HE2 -0.06 0.02 -0.00 -0.04 6.85 6.76 2bf0X1 PHE 44 H -0.21 0.44 0.10 -0.55 8.34 8.12 2bf0X1 PHE 44 HA -0.43 0.12 0.44 -0.75 4.62 3.99 2bf0X1 PHE 44 HB2 0.01 -0.13 0.10 -0.04 3.15 3.09 2bf0X1 PHE 44 HB3 -0.44 0.06 -0.05 -0.04 3.06 2.59 2bf0X1 PHE 44 HD2 -0.37 -0.02 -0.10 -0.04 7.28 6.75 2bf0X1 PHE 44 HE2 -0.05 0.06 -0.12 -0.04 7.38 7.22 2bf0X1 PHE 44 HZ -0.00 -0.00 -0.13 -0.04 7.32 7.14 2bf0X1 VAL 45 H 0.09 -0.16 -0.14 -0.55 8.24 7.48 2bf0X1 VAL 45 HA -0.01 0.08 0.38 -0.75 4.13 3.83 2bf0X1 VAL 45 HB -0.12 0.00 0.13 -0.04 2.12 2.10 2bf0X1 VAL 45 HG13 -0.27 0.04 -0.21 -0.04 0.97 0.49 2bf0X1 VAL 45 HG23 -0.63 -0.01 0.04 -0.04 0.95 0.31 2bf0X1 ASP 46 H 0.03 0.67 -0.32 -0.55 8.40 8.23 2bf0X1 ASP 46 HA 0.05 -0.01 0.34 -0.75 4.63 4.26 2bf0X1 ASP 46 HB2 0.12 0.06 0.29 -0.04 2.71 3.13 2bf0X1 ASP 46 HB3 0.10 -0.05 -0.03 -0.04 2.70 2.68 2bf0X1 ALA 47 H 0.19 0.47 -0.35 -0.55 8.40 8.17 2bf0X1 ALA 47 HA 0.16 0.02 0.45 -0.75 4.34 4.22 2bf0X1 ALA 47 HB3 0.33 0.01 0.06 -0.04 1.41 1.77 2bf0X1 ILE 48 H 0.32 0.64 -0.00 -0.55 8.25 8.66 2bf0X1 ILE 48 HA 0.16 0.05 0.51 -0.75 4.18 4.14 2bf0X1 ILE 48 HB 0.48 0.03 0.13 -0.04 1.89 2.48 2bf0X1 ILE 48 HG12 0.53 0.12 0.02 -0.04 1.49 2.11 2bf0X1 ILE 48 HG13 0.50 -0.06 -0.10 -0.04 1.21 1.51 2bf0X1 ILE 48 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2bf0X1 ILE 48 HD13 0.17 -0.00 -0.05 -0.04 0.88 0.96 2bf0X1 GLU 49 H 0.20 0.66 -0.13 -0.55 8.60 8.78 2bf0X1 GLU 49 HA 0.02 0.01 0.35 -0.75 4.29 3.92 2bf0X1 GLU 49 HB2 0.09 0.10 0.08 -0.04 2.09 2.32 2bf0X1 GLU 49 HB3 0.06 -0.04 0.00 -0.04 1.99 1.97 2bf0X1 GLU 49 HG2 0.25 -0.07 -0.02 -0.04 2.34 2.46 2bf0X1 GLU 49 HG3 0.24 0.29 0.02 -0.04 2.34 2.84 2bf0X1 SER 50 H 0.09 0.52 -0.19 -0.55 8.46 8.33 2bf0X1 SER 50 HA 0.04 0.01 0.34 -0.75 4.49 4.12 2bf0X1 SER 50 HB2 0.07 0.12 0.14 -0.04 3.95 4.24 2bf0X1 SER 50 HB3 0.08 0.09 0.13 -0.04 3.93 4.18 2bf0X1 ARG 51 H 0.06 0.48 -0.25 -0.55 8.46 8.20 2bf0X1 ARG 51 HA 0.03 -0.02 0.38 -0.75 4.34 3.98 2bf0X1 ARG 51 HB2 0.05 0.05 0.13 -0.04 1.90 2.09 2bf0X1 ARG 51 HB3 0.03 0.10 0.21 -0.04 1.80 2.11 2bf0X1 ARG 51 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 2bf0X1 ARG 51 HG3 0.01 -0.05 -0.15 -0.04 1.67 1.44 2bf0X1 ARG 51 HD2 0.02 -0.13 0.05 -0.04 3.22 3.12 2bf0X1 ARG 51 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2bf0X1 ILE 52 H -0.02 0.64 -0.09 -0.55 8.25 8.23 2bf0X1 ILE 52 HA -0.04 -0.06 0.35 -0.75 4.18 3.68 2bf0X1 ILE 52 HB -0.13 0.07 0.12 -0.04 1.89 1.91 2bf0X1 ILE 52 HG12 -0.33 -0.02 -0.09 -0.04 1.49 1.01 2bf0X1 ILE 52 HG13 -0.18 0.12 -0.01 -0.04 1.21 1.09 2bf0X1 ILE 52 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.58 2bf0X1 ILE 52 HD13 -0.87 -0.03 -0.19 -0.04 0.88 -0.25 2bf0X1 GLU 53 H -0.00 0.58 -0.23 -0.55 8.60 8.40 2bf0X1 GLU 53 HA 0.00 0.05 0.46 -0.75 4.29 4.06 2bf0X1 GLU 53 HB2 0.01 -0.10 0.06 -0.04 2.09 2.02 2bf0X1 GLU 53 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 2bf0X1 GLU 53 HG2 0.01 0.03 -0.23 -0.04 2.34 2.10 2bf0X1 GLU 53 HG3 0.00 -0.01 0.09 -0.04 2.34 2.39 2bf0X1 LYS 54 H 0.01 0.35 -0.19 -0.55 8.42 8.03 2bf0X1 LYS 54 HA 0.01 0.21 1.04 -0.75 4.32 4.83 2bf0X1 LYS 54 HB2 0.02 0.00 0.02 -0.04 1.87 1.86 2bf0X1 LYS 54 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 2bf0X1 LYS 54 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 2bf0X1 LYS 54 HG3 0.02 0.16 -0.01 -0.04 1.46 1.58 2bf0X1 LYS 54 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.60 2bf0X1 LYS 54 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 2bf0X1 LYS 54 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2bf0X1 LYS 54 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2bf0X1 CYS 55 H 0.01 0.57 0.08 -0.55 8.50 8.60 2bf0X1 CYS 55 HA 0.01 0.07 0.31 -0.75 4.58 4.23 2bf0X1 CYS 55 HB2 0.02 -0.06 0.05 -0.04 2.97 2.95 2bf0X1 CYS 55 HB3 0.02 0.03 0.08 -0.04 2.97 3.06 2bf0X1 PRO 57 HA -0.04 0.06 0.18 -0.51 4.44 4.13 2bf0X1 PRO 57 HB2 -0.04 -0.13 0.09 -0.04 2.28 2.16 2bf0X1 PRO 57 HB3 -0.04 0.23 0.06 -0.04 2.02 2.22 2bf0X1 PRO 57 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.05 2bf0X1 PRO 57 HG3 -0.02 0.09 0.15 -0.04 2.03 2.22 2bf0X1 PRO 57 HD2 -0.01 -0.09 0.05 -0.04 3.68 3.59 2bf0X1 PRO 57 HD3 -0.01 0.14 -0.65 -0.04 3.65 3.09 2bf0X1 LYS 58 H -0.02 0.25 0.21 -0.55 8.42 8.29 2bf0X1 LYS 58 HA -0.09 0.14 0.66 -0.75 4.32 4.28 2bf0X1 LYS 58 HB2 0.00 0.00 0.20 -0.04 1.87 2.04 2bf0X1 LYS 58 HB3 -0.02 -0.00 0.13 -0.04 1.79 1.85 2bf0X1 LYS 58 HG2 0.00 0.04 0.12 -0.04 1.46 1.58 2bf0X1 LYS 58 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 2bf0X1 LYS 58 HD2 0.02 -0.02 0.06 -0.04 1.69 1.70 2bf0X1 LYS 58 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2bf0X1 LYS 58 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 2bf0X1 LYS 58 HE3 0.08 -0.02 0.00 -0.04 2.99 3.01 2bf0X1 GLN 59 H -0.05 0.11 -0.20 -0.55 8.47 7.79 2bf0X1 GLN 59 HA -0.21 0.18 0.81 -0.75 4.36 4.38 2bf0X1 GLN 59 HB2 0.06 0.03 0.02 -0.04 2.15 2.21 2bf0X1 GLN 59 HB3 0.23 0.10 0.16 -0.04 2.02 2.47 2bf0X1 GLN 59 HG2 0.22 0.15 -0.11 -0.04 2.40 2.62 2bf0X1 GLN 59 HG3 0.07 -0.14 -0.18 -0.04 2.39 2.10 2bf0X1 GLN 59 HE21 0.08 -0.03 0.06 -0.04 6.97 7.04 2bf0X1 GLN 59 HE22 0.11 0.01 0.06 -0.04 7.69 7.83 2bf0X1 LYS 60 H -0.10 0.17 -0.26 -0.55 8.42 7.68 2bf0X1 LYS 60 HA -0.03 0.12 0.35 -0.75 4.32 4.01 2bf0X1 LYS 60 HB2 -0.05 0.05 -0.02 -0.04 1.87 1.80 2bf0X1 LYS 60 HB3 0.04 0.04 0.00 -0.04 1.79 1.83 2bf0X1 LYS 60 HG2 -0.01 0.15 -0.06 -0.04 1.46 1.50 2bf0X1 LYS 60 HG3 -0.03 -0.21 -0.34 -0.04 1.46 0.84 2bf0X1 LYS 60 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 2bf0X1 LYS 60 HD3 0.01 0.07 0.01 -0.04 1.68 1.74 2bf0X1 LYS 60 HE2 -0.02 -0.05 0.09 -0.04 2.99 2.96 2bf0X1 LYS 60 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 2bf0X1 LEU 61 H -0.32 0.13 -0.41 -0.55 8.37 7.23 2bf0X1 LEU 61 HA -0.19 0.12 0.30 -0.75 4.35 3.83 2bf0X1 LEU 61 HB2 -0.37 0.07 -0.02 -0.04 1.64 1.27 2bf0X1 LEU 61 HB3 -0.78 0.00 -0.08 -0.04 1.64 0.74 2bf0X1 LEU 61 HG -1.20 -0.05 -0.35 -0.04 1.64 -0.01 2bf0X1 LEU 61 HD13 -0.32 0.03 -0.10 -0.04 0.93 0.49 2bf0X1 LEU 61 HD23 -0.26 0.00 -0.09 -0.04 0.89 0.50 2bf0X1 TYR 62 H -0.72 0.26 -0.34 -0.55 8.29 6.93 2bf0X1 TYR 62 HA -0.17 0.00 0.36 -0.75 4.56 4.01 2bf0X1 TYR 62 HB2 -0.04 0.25 -0.03 -0.04 3.06 3.19 2bf0X1 TYR 62 HB3 -0.03 -0.03 -0.03 -0.04 2.98 2.85 2bf0X1 TYR 62 HD2 -0.01 0.09 -0.16 -0.04 7.15 7.03 2bf0X1 TYR 62 HE2 0.04 0.10 -0.03 -0.04 6.85 6.92 2bf0X1 ALA 63 H 0.00 0.37 -0.28 -0.55 8.40 7.95 2bf0X1 ALA 63 HA 0.03 0.01 0.48 -0.75 4.34 4.10 2bf0X1 ALA 63 HB3 -0.03 0.08 0.06 -0.04 1.41 1.48 2bf0X1 PHE 64 H 0.09 0.42 -0.30 -0.55 8.34 7.99 2bf0X1 PHE 64 HA 0.07 0.01 0.48 -0.75 4.62 4.43 2bf0X1 PHE 64 HB2 -0.10 0.09 0.14 -0.04 3.15 3.23 2bf0X1 PHE 64 HB3 0.09 0.00 -0.05 -0.04 3.06 3.06 2bf0X1 PHE 64 HD2 0.17 0.00 -0.07 -0.04 7.28 7.34 2bf0X1 PHE 64 HE2 0.17 0.04 -0.12 -0.04 7.38 7.43 2bf0X1 PHE 64 HZ 0.15 -0.05 -0.27 -0.04 7.32 7.11 2bf0X1 TYR 65 H 0.14 0.42 -0.21 -0.55 8.29 8.09 2bf0X1 TYR 65 HA 0.16 0.04 0.41 -0.75 4.56 4.42 2bf0X1 TYR 65 HB2 0.13 0.17 0.20 -0.04 3.06 3.51 2bf0X1 TYR 65 HB3 0.08 -0.07 -0.04 -0.04 2.98 2.91 2bf0X1 TYR 65 HD2 0.16 -0.04 -0.11 -0.04 7.15 7.11 2bf0X1 TYR 65 HE2 0.08 0.02 -0.10 -0.04 6.85 6.81 2bf0X1 ALA 66 H 0.17 0.55 -0.16 -0.55 8.40 8.41 2bf0X1 ALA 66 HA 0.06 -0.02 0.35 -0.75 4.34 3.99 2bf0X1 ALA 66 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 2bf0X1 LEU 67 H 0.04 0.55 -0.26 -0.55 8.37 8.15 2bf0X1 LEU 67 HA -0.18 -0.06 0.37 -0.75 4.35 3.73 2bf0X1 LEU 67 HB2 -0.33 0.03 0.08 -0.04 1.64 1.38 2bf0X1 LEU 67 HB3 -0.04 0.16 0.14 -0.04 1.64 1.87 2bf0X1 LEU 67 HG -2.00 -0.10 -0.02 -0.04 1.64 -0.52 2bf0X1 LEU 67 HD13 -0.48 -0.00 -0.07 -0.04 0.93 0.34 2bf0X1 LEU 67 HD23 -0.05 -0.00 -0.29 -0.04 0.89 0.51 2bf0X1 ASP 68 H 0.26 0.65 -0.27 -0.55 8.40 8.49 2bf0X1 ASP 68 HA 0.37 -0.02 0.30 -0.75 4.63 4.52 2bf0X1 ASP 68 HB2 0.53 0.09 0.08 -0.04 2.71 3.36 2bf0X1 ASP 68 HB3 0.27 0.11 0.19 -0.04 2.70 3.23 2bf0X1 SER 69 H 0.12 0.71 -0.02 -0.55 8.46 8.73 2bf0X1 SER 69 HA 0.05 0.00 0.29 -0.75 4.49 4.08 2bf0X1 SER 69 HB2 0.03 -0.01 0.04 -0.04 3.95 3.96 2bf0X1 SER 69 HB3 0.04 0.10 0.09 -0.04 3.93 4.12 2bf0X1 ILE 70 H 0.04 0.56 -0.22 -0.55 8.25 8.08 2bf0X1 ILE 70 HA -0.05 0.03 0.47 -0.75 4.18 3.88 2bf0X1 ILE 70 HB 0.06 0.15 0.11 -0.04 1.89 2.16 2bf0X1 ILE 70 HG12 -0.12 -0.02 -0.01 -0.04 1.49 1.30 2bf0X1 ILE 70 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 2bf0X1 ILE 70 HG23 -0.35 -0.03 -0.15 -0.04 0.93 0.35 2bf0X1 ILE 70 HD13 0.10 -0.02 -0.19 -0.04 0.88 0.73 2bf0X1 CYS 71 H 0.06 0.58 -0.10 -0.55 8.50 8.49 2bf0X1 CYS 71 HA 0.07 -0.08 0.51 -0.75 4.58 4.32 2bf0X1 CYS 71 HB2 -0.05 0.17 0.12 -0.04 2.97 3.17 2bf0X1 CYS 71 HB3 -0.28 -0.02 0.01 -0.04 2.97 2.63 2bf0X1 LYS 72 H 0.03 0.63 -0.07 -0.55 8.42 8.46 2bf0X1 LYS 72 HA -0.03 0.06 0.52 -0.75 4.32 4.12 2bf0X1 LYS 72 HB2 0.07 -0.02 0.03 -0.04 1.87 1.90 2bf0X1 LYS 72 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 2bf0X1 LYS 72 HG2 0.02 -0.00 -0.17 -0.04 1.46 1.26 2bf0X1 LYS 72 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2bf0X1 LYS 72 HD2 0.07 0.01 -0.07 -0.04 1.69 1.66 2bf0X1 LYS 72 HD3 0.07 -0.02 -0.11 -0.04 1.68 1.59 2bf0X1 LYS 72 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 2bf0X1 LYS 72 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 2bf0X1 ASN 73 H 0.01 0.57 -0.08 -0.55 8.53 8.48 2bf0X1 ASN 73 HA 0.00 0.15 0.77 -0.75 4.76 4.93 2bf0X1 ASN 73 HB2 -0.00 0.07 0.06 -0.04 2.88 2.97 2bf0X1 ASN 73 HB3 0.00 -0.06 0.05 -0.04 2.79 2.74 2bf0X1 ASN 73 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.84 2bf0X1 ASN 73 HD22 0.00 0.08 -0.09 -0.04 7.74 7.69 2bf0X1 VAL 74 H 0.01 0.44 0.03 -0.55 8.24 8.17 2bf0X1 VAL 74 HA 0.04 0.14 0.93 -0.75 4.13 4.48 2bf0X1 VAL 74 HB 0.04 0.10 0.14 -0.04 2.12 2.36 2bf0X1 VAL 74 HG13 0.21 -0.01 -0.15 -0.04 0.97 0.98 2bf0X1 VAL 74 HG23 -0.05 -0.05 -0.00 -0.04 0.95 0.80 2bf0X1 GLY 75 H 0.04 0.23 0.19 -0.55 8.43 8.35 2bf0X1 GLY 75 HA2 -0.01 0.18 0.44 -0.51 4.01 4.11 2bf0X1 GLY 75 HA3 0.00 0.10 0.64 -0.51 4.01 4.24 2bf0X1 SER 76 H -0.02 0.20 0.21 -0.55 8.46 8.31 2bf0X1 SER 76 HA -0.10 -0.24 0.45 -0.75 4.49 3.85 2bf0X1 SER 76 HB2 -0.06 -0.03 0.14 -0.04 3.95 3.96 2bf0X1 SER 76 HB3 -0.04 0.08 0.20 -0.04 3.93 4.14 2bf0X1 PRO 77 HA -0.26 -0.01 0.39 -0.51 4.44 4.05 2bf0X1 PRO 77 HB2 -1.13 -0.01 0.14 -0.04 2.28 1.24 2bf0X1 PRO 77 HB3 -0.35 0.07 0.10 -0.04 2.02 1.81 2bf0X1 PRO 77 HG2 -1.03 -0.03 -0.04 -0.04 2.03 0.89 2bf0X1 PRO 77 HG3 -0.46 0.10 0.09 -0.04 2.03 1.72 2bf0X1 PRO 77 HD2 -0.47 0.10 0.14 -0.04 3.68 3.41 2bf0X1 PRO 77 HD3 -0.22 0.17 0.39 -0.04 3.65 3.94 2bf0X1 TYR 78 H -0.07 0.61 0.12 -0.55 8.29 8.40 2bf0X1 TYR 78 HA -0.25 -0.03 0.44 -0.75 4.56 3.97 2bf0X1 TYR 78 HB2 0.06 0.28 0.05 -0.04 3.06 3.42 2bf0X1 TYR 78 HB3 0.23 -0.05 -0.05 -0.04 2.98 3.07 2bf0X1 TYR 78 HD2 -0.07 0.08 -0.08 -0.04 7.15 7.05 2bf0X1 TYR 78 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 2bf0X1 THR 79 H 0.08 0.29 -0.25 -0.55 8.28 7.85 2bf0X1 THR 79 HA 0.18 0.08 0.40 -0.75 4.39 4.29 2bf0X1 THR 79 HB -0.09 0.10 0.04 -0.04 4.32 4.33 2bf0X1 THR 79 HG23 -0.26 0.02 0.09 -0.04 1.22 1.03 2bf0X1 ILE 80 H 0.00 0.06 -0.31 -0.55 8.25 7.45 2bf0X1 ILE 80 HA 0.13 0.05 0.44 -0.75 4.18 4.04 2bf0X1 ILE 80 HB 0.05 0.13 0.11 -0.04 1.89 2.14 2bf0X1 ILE 80 HG12 -0.02 -0.10 0.05 -0.04 1.49 1.38 2bf0X1 ILE 80 HG13 0.00 0.03 0.05 -0.04 1.21 1.25 2bf0X1 ILE 80 HG23 0.12 -0.00 -0.04 -0.04 0.93 0.96 2bf0X1 ILE 80 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 2bf0X1 TYR 81 H 0.06 0.48 -0.07 -0.55 8.29 8.20 2bf0X1 TYR 81 HA -0.07 0.03 0.39 -0.75 4.56 4.16 2bf0X1 TYR 81 HB2 -0.25 0.01 0.17 -0.04 3.06 2.96 2bf0X1 TYR 81 HB3 -0.23 -0.07 0.03 -0.04 2.98 2.66 2bf0X1 TYR 81 HD2 -0.19 -0.17 -0.16 -0.04 7.15 6.58 2bf0X1 TYR 81 HE2 -0.18 0.06 -0.08 -0.04 6.85 6.62 2bf0X1 PHE 82 H 0.24 0.85 0.01 -0.55 8.34 8.89 2bf0X1 PHE 82 HA 0.09 -0.01 0.38 -0.75 4.62 4.33 2bf0X1 PHE 82 HB2 0.29 0.15 0.09 -0.04 3.15 3.64 2bf0X1 PHE 82 HB3 0.06 -0.04 -0.04 -0.04 3.06 3.00 2bf0X1 PHE 82 HD2 0.14 0.01 -0.06 -0.04 7.28 7.33 2bf0X1 PHE 82 HE2 0.10 0.02 -0.02 -0.04 7.38 7.44 2bf0X1 PHE 82 HZ 0.15 -0.00 -0.07 -0.04 7.32 7.36 2bf0X1 SER 83 H 0.27 0.53 -0.26 -0.55 8.46 8.46 2bf0X1 SER 83 HA -0.11 -0.06 0.42 -0.75 4.49 3.99 2bf0X1 SER 83 HB2 0.14 0.37 0.21 -0.04 3.95 4.62 2bf0X1 SER 83 HB3 0.08 -0.11 -0.03 -0.04 3.93 3.83 2bf0X1 ARG 84 H 0.08 0.42 -0.30 -0.55 8.46 8.10 2bf0X1 ARG 84 HA 0.03 -0.01 0.43 -0.75 4.34 4.04 2bf0X1 ARG 84 HB2 0.01 0.11 0.12 -0.04 1.90 2.10 2bf0X1 ARG 84 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 2bf0X1 ARG 84 HG2 0.00 -0.07 0.07 -0.04 1.67 1.63 2bf0X1 ARG 84 HG3 0.04 0.11 0.13 -0.04 1.67 1.92 2bf0X1 ARG 84 HD2 -0.08 0.09 0.13 -0.04 3.22 3.32 2bf0X1 ARG 84 HD3 -0.08 -0.05 0.04 -0.04 3.22 3.09 2bf0X1 ASN 85 H 0.07 0.34 -0.12 -0.55 8.53 8.28 2bf0X1 ASN 85 HA 0.06 0.19 0.99 -0.75 4.76 5.25 2bf0X1 ASN 85 HB2 0.08 0.06 0.03 -0.04 2.88 3.00 2bf0X1 ASN 85 HB3 0.05 -0.04 0.11 -0.04 2.79 2.86 2bf0X1 ASN 85 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 2bf0X1 ASN 85 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 2bf0X1 LEU 86 H 0.03 0.35 -0.19 -0.55 8.37 8.01 2bf0X1 LEU 86 HA 0.07 0.05 0.27 -0.75 4.35 3.98 2bf0X1 LEU 86 HB2 -0.28 0.15 0.05 -0.04 1.64 1.52 2bf0X1 LEU 86 HB3 -0.12 -0.08 0.11 -0.04 1.64 1.50 2bf0X1 LEU 86 HG -0.03 -0.01 -0.22 -0.04 1.64 1.34 2bf0X1 LEU 86 HD13 -0.28 0.00 -0.06 -0.04 0.93 0.55 2bf0X1 LEU 86 HD23 -1.26 -0.01 -0.12 -0.04 0.89 -0.55 2bf0X1 PHE 87 H 0.18 0.17 -0.11 -0.55 8.34 8.01 2bf0X1 PHE 87 HA 0.01 0.09 0.36 -0.75 4.62 4.32 2bf0X1 PHE 87 HB2 -0.03 0.08 0.11 -0.04 3.15 3.27 2bf0X1 PHE 87 HB3 -0.02 -0.01 0.06 -0.04 3.06 3.05 2bf0X1 PHE 87 HD2 -0.06 -0.01 -0.13 -0.04 7.28 7.03 2bf0X1 PHE 87 HE2 -0.09 0.05 -0.11 -0.04 7.38 7.19 2bf0X1 PHE 87 HZ -0.08 0.04 -0.07 -0.04 7.32 7.16 2bf0X1 ASN 88 H 0.06 0.13 -0.20 -0.55 8.53 7.98 2bf0X1 ASN 88 HA -0.58 0.05 0.47 -0.75 4.76 3.94 2bf0X1 ASN 88 HB2 -0.00 0.06 0.10 -0.04 2.88 3.00 2bf0X1 ASN 88 HB3 -0.07 0.03 0.02 -0.04 2.79 2.72 2bf0X1 ASN 88 HD21 0.13 -0.01 0.02 -0.04 7.03 7.13 2bf0X1 ASN 88 HD22 0.06 0.04 0.04 -0.04 7.74 7.84 2bf0X1 LEU 89 H 0.03 0.58 -0.15 -0.55 8.37 8.28 2bf0X1 LEU 89 HA 0.02 0.07 0.46 -0.75 4.35 4.16 2bf0X1 LEU 89 HB2 0.13 0.07 0.05 -0.04 1.64 1.86 2bf0X1 LEU 89 HB3 0.08 -0.02 -0.04 -0.04 1.64 1.62 2bf0X1 LEU 89 HG 0.04 0.03 0.00 -0.04 1.64 1.67 2bf0X1 LEU 89 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 2bf0X1 LEU 89 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2bf0X1 TYR 90 H 0.22 0.55 -0.12 -0.55 8.29 8.39 2bf0X1 TYR 90 HA 0.03 0.01 0.36 -0.75 4.56 4.21 2bf0X1 TYR 90 HB2 0.18 0.05 0.09 -0.04 3.06 3.34 2bf0X1 TYR 90 HB3 -0.06 0.05 0.17 -0.04 2.98 3.10 2bf0X1 TYR 90 HD2 -0.11 -0.00 -0.19 -0.04 7.15 6.80 2bf0X1 TYR 90 HE2 -0.19 0.10 -0.05 -0.04 6.85 6.68 2bf0X1 LYS 91 H -0.33 0.67 -0.01 -0.55 8.42 8.20 2bf0X1 LYS 91 HA -0.68 0.02 0.39 -0.75 4.32 3.30 2bf0X1 LYS 91 HB2 -1.20 -0.02 0.08 -0.04 1.87 0.70 2bf0X1 LYS 91 HB3 -0.72 0.06 0.17 -0.04 1.79 1.25 2bf0X1 LYS 91 HG2 -0.36 0.00 -0.14 -0.04 1.46 0.93 2bf0X1 LYS 91 HG3 -0.59 -0.02 -0.15 -0.04 1.46 0.67 2bf0X1 LYS 91 HD2 -0.84 0.00 -0.03 -0.04 1.69 0.78 2bf0X1 LYS 91 HD3 -0.41 -0.04 -0.04 -0.04 1.68 1.16 2bf0X1 LYS 91 HE2 -0.06 0.00 -0.05 -0.04 2.99 2.83 2bf0X1 LYS 91 HE3 0.09 0.02 -0.05 -0.04 2.99 3.02 2bf0X1 ARG 92 H -0.19 0.48 -0.14 -0.55 8.46 8.05 2bf0X1 ARG 92 HA -0.07 -0.00 0.31 -0.75 4.34 3.82 2bf0X1 ARG 92 HB2 -0.08 -0.03 0.12 -0.04 1.90 1.88 2bf0X1 ARG 92 HB3 -0.04 0.10 0.10 -0.04 1.80 1.91 2bf0X1 ARG 92 HG2 -0.02 0.02 -0.19 -0.04 1.67 1.44 2bf0X1 ARG 92 HG3 -0.03 -0.06 0.03 -0.04 1.67 1.57 2bf0X1 ARG 92 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 2bf0X1 ARG 92 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.20 2bf0X1 THR 93 H -0.04 0.43 -0.32 -0.55 8.28 7.81 2bf0X1 THR 93 HA -0.02 0.04 0.39 -0.75 4.39 4.04 2bf0X1 THR 93 HB -0.13 0.11 0.16 -0.04 4.32 4.42 2bf0X1 THR 93 HG23 -0.06 -0.04 -0.17 -0.04 1.22 0.91 2bf0X1 TYR 94 H -0.09 0.65 -0.03 -0.55 8.29 8.27 2bf0X1 TYR 94 HA -0.16 -0.07 0.38 -0.75 4.56 3.96 2bf0X1 TYR 94 HB2 -0.23 0.05 0.12 -0.04 3.06 2.96 2bf0X1 TYR 94 HB3 0.08 0.15 0.15 -0.04 2.98 3.32 2bf0X1 TYR 94 HD2 0.06 0.01 -0.15 -0.04 7.15 7.03 2bf0X1 TYR 94 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 2bf0X1 LEU 95 H 0.12 0.52 -0.24 -0.55 8.37 8.22 2bf0X1 LEU 95 HA 0.15 0.02 0.42 -0.75 4.35 4.18 2bf0X1 LEU 95 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 2bf0X1 LEU 95 HB3 0.07 -0.08 0.10 -0.04 1.64 1.69 2bf0X1 LEU 95 HG 0.26 0.14 0.02 -0.04 1.64 2.02 2bf0X1 LEU 95 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.86 2bf0X1 LEU 95 HD23 0.29 -0.02 -0.01 -0.04 0.89 1.10 2bf0X1 LEU 96 H -0.02 0.45 -0.48 -0.55 8.37 7.77 2bf0X1 LEU 96 HA -0.02 0.12 0.85 -0.75 4.35 4.54 2bf0X1 LEU 96 HB2 -0.03 0.10 0.16 -0.04 1.64 1.84 2bf0X1 LEU 96 HB3 -0.03 -0.13 0.18 -0.04 1.64 1.62 2bf0X1 LEU 96 HG -0.01 0.21 0.01 -0.04 1.64 1.81 2bf0X1 LEU 96 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2bf0X1 LEU 96 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2bf0X1 VAL 97 H -0.11 0.38 -0.07 -0.55 8.24 7.90 2bf0X1 VAL 97 HA -0.08 0.13 0.98 -0.75 4.13 4.41 2bf0X1 VAL 97 HB -0.13 -0.25 0.06 -0.04 2.12 1.76 2bf0X1 VAL 97 HG13 -0.11 0.05 -0.06 -0.04 0.97 0.81 2bf0X1 VAL 97 HG23 -0.22 0.07 -0.13 -0.04 0.95 0.63 2bf0X1 ASP 98 H -0.09 0.03 0.14 -0.55 8.40 7.93 2bf0X1 ASP 98 HA -0.08 0.22 0.27 -0.75 4.63 4.28 2bf0X1 ASP 98 HB2 -0.06 -0.11 0.22 -0.04 2.71 2.72 2bf0X1 ASP 98 HB3 -0.05 0.12 0.13 -0.04 2.70 2.85 2bf0X1 ASN 99 H -0.07 0.16 0.20 -0.55 8.53 8.26 2bf0X1 ASN 99 HA -0.14 0.21 0.46 -0.75 4.76 4.53 2bf0X1 ASN 99 HB2 -0.05 -0.05 0.16 -0.04 2.88 2.90 2bf0X1 ASN 99 HB3 -0.06 0.05 0.04 -0.04 2.79 2.77 2bf0X1 ASN 99 HD21 -0.04 0.05 0.03 -0.04 7.03 7.04 2bf0X1 ASN 99 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.68 2bf0X1 THR 100 H -0.06 0.08 -0.03 -0.55 8.28 7.72 2bf0X1 THR 100 HA -0.04 0.11 0.46 -0.75 4.39 4.18 2bf0X1 THR 100 HB -0.04 -0.05 0.06 -0.04 4.32 4.26 2bf0X1 THR 100 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2bf0X1 THR 101 H -0.09 0.06 -0.33 -0.55 8.28 7.37 2bf0X1 THR 101 HA -0.10 0.05 0.44 -0.75 4.39 4.03 2bf0X1 THR 101 HB -0.15 0.18 -0.02 -0.04 4.32 4.29 2bf0X1 THR 101 HG23 -0.18 0.02 -0.05 -0.04 1.22 0.97 2bf0X1 ARG 102 H -0.19 0.46 -0.14 -0.55 8.46 8.04 2bf0X1 ARG 102 HA -0.28 0.04 0.46 -0.75 4.34 3.81 2bf0X1 ARG 102 HB2 -0.24 0.04 0.17 -0.04 1.90 1.83 2bf0X1 ARG 102 HB3 -0.36 -0.01 -0.01 -0.04 1.80 1.38 2bf0X1 ARG 102 HG2 -1.11 -0.02 0.07 -0.04 1.67 0.58 2bf0X1 ARG 102 HG3 -0.42 0.22 -0.01 -0.04 1.67 1.42 2bf0X1 ARG 102 HD2 -0.34 -0.14 -0.03 -0.04 3.22 2.67 2bf0X1 ARG 102 HD3 -0.95 -0.04 -0.01 -0.04 3.22 2.18 2bf0X1 THR 103 H -0.08 0.48 -0.23 -0.55 8.28 7.91 2bf0X1 THR 103 HA 0.00 0.04 0.37 -0.75 4.39 4.05 2bf0X1 THR 103 HB -0.02 0.16 0.19 -0.04 4.32 4.60 2bf0X1 THR 103 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2bf0X1 LYS 104 H -0.04 0.34 -0.18 -0.55 8.42 7.99 2bf0X1 LYS 104 HA 0.01 -0.02 0.46 -0.75 4.32 4.02 2bf0X1 LYS 104 HB2 -0.05 0.12 0.15 -0.04 1.87 2.05 2bf0X1 LYS 104 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.72 2bf0X1 LYS 104 HG2 0.08 -0.03 0.02 -0.04 1.46 1.48 2bf0X1 LYS 104 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 2bf0X1 LYS 104 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 2bf0X1 LYS 104 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 2bf0X1 LYS 104 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.99 2bf0X1 LYS 104 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2bf0X1 LEU 105 H -0.09 0.52 -0.15 -0.55 8.37 8.11 2bf0X1 LEU 105 HA -0.17 -0.03 0.38 -0.75 4.35 3.78 2bf0X1 LEU 105 HB2 -0.10 0.10 0.18 -0.04 1.64 1.78 2bf0X1 LEU 105 HB3 -0.30 -0.03 -0.01 -0.04 1.64 1.26 2bf0X1 LEU 105 HG -0.25 0.03 -0.07 -0.04 1.64 1.31 2bf0X1 LEU 105 HD13 -0.33 -0.00 -0.14 -0.04 0.93 0.42 2bf0X1 LEU 105 HD23 -0.58 -0.02 -0.05 -0.04 0.89 0.20 2bf0X1 ILE 106 H 0.04 0.51 -0.23 -0.55 8.25 8.02 2bf0X1 ILE 106 HA 0.18 0.02 0.41 -0.75 4.18 4.04 2bf0X1 ILE 106 HB 0.07 0.12 0.15 -0.04 1.89 2.19 2bf0X1 ILE 106 HG12 0.16 -0.04 -0.02 -0.04 1.49 1.55 2bf0X1 ILE 106 HG13 0.24 0.10 0.02 -0.04 1.21 1.53 2bf0X1 ILE 106 HG23 0.10 -0.03 -0.15 -0.04 0.93 0.81 2bf0X1 ILE 106 HD13 0.15 -0.02 -0.07 -0.04 0.88 0.89 2bf0X1 ASN 107 H 0.02 0.51 -0.07 -0.55 8.53 8.44 2bf0X1 ASN 107 HA 0.00 -0.01 0.37 -0.75 4.76 4.36 2bf0X1 ASN 107 HB2 -0.00 0.13 0.15 -0.04 2.88 3.12 2bf0X1 ASN 107 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.76 2bf0X1 ASN 107 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 2bf0X1 ASN 107 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 2bf0X1 PHE 109 HA -0.65 -0.14 0.30 -0.75 4.62 3.37 2bf0X1 PHE 109 HB2 -0.27 -0.01 0.07 -0.04 3.15 2.91 2bf0X1 PHE 109 HB3 -0.08 0.14 0.11 -0.04 3.06 3.18 2bf0X1 PHE 109 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 2bf0X1 PHE 109 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.35 2bf0X1 PHE 109 HZ 0.04 0.02 -0.00 -0.04 7.32 7.34 2bf0X1 LYS 110 H -0.01 0.67 -0.87 -0.55 8.42 7.65 2bf0X1 LYS 110 HA -0.22 -0.04 0.43 -0.75 4.32 3.74 2bf0X1 LYS 110 HB2 -0.02 0.21 0.16 -0.04 1.87 2.18 2bf0X1 LYS 110 HB3 -0.03 -0.08 -0.03 -0.04 1.79 1.60 2bf0X1 LYS 110 HG2 0.03 -0.08 0.03 -0.04 1.46 1.39 2bf0X1 LYS 110 HG3 0.11 0.10 -0.01 -0.04 1.46 1.63 2bf0X1 LYS 110 HD2 0.04 0.02 -0.06 -0.04 1.69 1.64 2bf0X1 LYS 110 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2bf0X1 LYS 110 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2bf0X1 LYS 110 HE3 0.06 0.02 -0.04 -0.04 2.99 2.98 2bf0X1 LEU 111 H -0.15 0.48 0.15 -0.55 8.37 8.30 2bf0X1 LEU 111 HA -0.02 0.18 0.47 -0.75 4.35 4.22 2bf0X1 LEU 111 HB2 -0.09 0.02 -0.04 -0.04 1.64 1.49 2bf0X1 LEU 111 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.52 2bf0X1 LEU 111 HG -0.06 0.18 0.05 -0.04 1.64 1.77 2bf0X1 LEU 111 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 2bf0X1 LEU 111 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2bf0X1 TRP 112 H -0.07 0.21 -0.38 -0.55 7.97 7.19 2bf0X1 TRP 112 HA 0.00 0.02 0.31 -0.75 4.62 4.19 2bf0X1 TRP 112 HB2 -0.09 0.29 0.08 -0.04 3.23 3.47 2bf0X1 TRP 112 HB3 0.18 -0.13 -0.01 -0.04 3.23 3.23 2bf0X1 TRP 112 HD1 0.09 -0.01 -0.15 -0.04 7.22 7.11 2bf0X1 TRP 112 HE1 0.22 -0.03 -0.07 -0.04 10.20 10.28 2bf0X1 TRP 112 HE3 0.22 -0.01 -0.02 -0.04 7.59 7.74 2bf0X1 TRP 112 HZ2 0.35 -0.01 -0.07 -0.04 7.44 7.67 2bf0X1 TRP 112 HZ3 0.03 -0.03 -0.06 -0.04 7.13 7.03 2bf0X1 TRP 112 HH2 0.30 -0.02 -0.05 -0.04 7.19 7.38 2bf0X1 LEU 113 H -0.09 0.32 -0.47 -0.55 8.37 7.59 2bf0X1 LEU 113 HA -0.01 -0.00 0.55 -0.75 4.35 4.13 2bf0X1 LEU 113 HB2 -0.16 0.14 0.11 -0.04 1.64 1.69 2bf0X1 LEU 113 HB3 -0.07 -0.05 -0.06 -0.04 1.64 1.41 2bf0X1 LEU 113 HG -0.81 0.15 -0.02 -0.04 1.64 0.91 2bf0X1 LEU 113 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 2bf0X1 LEU 113 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2bf0X1 ASN 114 H -0.03 0.46 -0.13 -0.55 8.53 8.28 2bf0X1 ASN 114 HA -0.00 0.15 0.75 -0.75 4.76 4.90 2bf0X1 ASN 114 HB2 -0.01 -0.10 0.31 -0.04 2.88 3.04 2bf0X1 ASN 114 HB3 -0.01 0.00 0.12 -0.04 2.79 2.86 2bf0X1 ASN 114 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.88 2bf0X1 ASN 114 HD22 -0.01 0.05 -0.15 -0.04 7.74 7.59 2bf0X1 PRO 115 HA 0.05 0.24 0.35 -0.51 4.44 4.56 2bf0X1 PRO 115 HB2 0.01 -0.22 -0.02 -0.04 2.28 2.01 2bf0X1 PRO 115 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 2bf0X1 PRO 115 HG2 0.00 -0.09 0.03 -0.04 2.03 1.94 2bf0X1 PRO 115 HG3 0.03 0.06 -0.04 -0.04 2.03 2.04 2bf0X1 PRO 115 HD2 0.01 -0.04 0.01 -0.04 3.68 3.62 2bf0X1 PRO 115 HD3 0.02 0.22 -0.75 -0.04 3.65 3.10 2bf0X1 ASN 116 H 0.00 1.53 -0.71 -0.55 8.53 8.81 2bf0X1 ASN 116 HA 0.00 -0.03 0.17 -0.75 4.76 4.15 2bf0X1 ASN 116 HB2 0.00 0.06 0.07 -0.04 2.88 2.98 2bf0X1 ASN 116 HB3 0.00 -0.08 0.22 -0.04 2.79 2.89 2bf0X1 ASN 116 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.98 2bf0X1 ASN 116 HD22 -0.00 0.18 0.10 -0.04 7.74 7.97 2bf0X1 ASP 117 H 0.00 0.04 0.14 -0.55 8.40 8.03 2bf0X1 ASP 117 HA 0.00 0.20 0.14 -0.75 4.63 4.22 2bf0X1 ASP 117 HB2 0.00 -1.98 0.49 -0.04 2.71 1.18 2bf0X1 ASP 117 HB3 0.00 3.03 1.15 -0.04 2.70 6.85 2bf0X1 THR 118 H -0.00 -0.09 0.27 -0.55 8.28 7.91 2bf0X1 THR 118 HA -0.00 0.10 0.55 -0.75 4.39 4.28 2bf0X1 THR 118 HB -0.01 0.02 0.01 -0.04 4.32 4.30 2bf0X1 THR 118 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 2bf0X1 GLY 119 H -0.00 -0.19 0.23 -0.55 8.43 7.92 2bf0X1 GLY 119 HA2 0.00 0.10 0.23 -0.51 4.01 3.84 2bf0X1 GLY 119 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 2bf0X1 LEU 120 H -0.00 0.15 0.06 -0.55 8.37 8.03 2bf0X1 LEU 120 HA 0.00 0.11 0.58 -0.75 4.35 4.29 2bf0X1 LEU 120 HB2 -0.00 0.13 -0.60 -0.04 1.64 1.13 2bf0X1 LEU 120 HB3 -0.01 -0.04 -0.19 -0.04 1.64 1.36 2bf0X1 LEU 120 HG -0.00 0.03 -0.06 -0.04 1.64 1.57 2bf0X1 LEU 120 HD13 0.00 0.00 0.13 -0.04 0.93 1.02 2bf0X1 LEU 120 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 2bf0X1 PRO 121 HA 0.03 0.16 0.56 -0.51 4.44 4.68 2bf0X1 PRO 121 HB2 0.02 -0.07 0.09 -0.04 2.28 2.28 2bf0X1 PRO 121 HB3 0.06 0.12 0.19 -0.04 2.02 2.35 2bf0X1 PRO 121 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 2bf0X1 PRO 121 HG3 0.03 0.05 0.18 -0.04 2.03 2.24 2bf0X1 PRO 121 HD2 0.01 0.06 0.24 -0.04 3.68 3.96 2bf0X1 PRO 121 HD3 0.01 0.22 0.22 -0.04 3.65 4.07 2bf0X1 LEU 122 H -0.02 0.47 0.31 -0.55 8.37 8.59 2bf0X1 LEU 122 HA -0.19 0.07 0.47 -0.75 4.35 3.95 2bf0X1 LEU 122 HB2 -0.11 0.08 0.16 -0.04 1.64 1.74 2bf0X1 LEU 122 HB3 -0.34 -0.04 0.11 -0.04 1.64 1.32 2bf0X1 LEU 122 HG -1.10 -0.09 -0.13 -0.04 1.64 0.28 2bf0X1 LEU 122 HD13 -0.19 0.03 -0.06 -0.04 0.93 0.66 2bf0X1 LEU 122 HD23 -0.37 -0.02 -0.09 -0.04 0.89 0.38 2bf0X1 PHE 123 H 0.03 0.15 -0.27 -0.55 8.34 7.70 2bf0X1 PHE 123 HA -0.04 0.11 0.78 -0.75 4.62 4.71 2bf0X1 PHE 123 HB2 -0.07 -0.05 0.02 -0.04 3.15 3.01 2bf0X1 PHE 123 HB3 -0.05 -0.00 -0.01 -0.04 3.06 2.95 2bf0X1 PHE 123 HD2 -0.26 0.06 -0.01 -0.04 7.28 7.04 2bf0X1 PHE 123 HE2 -1.24 -0.00 -0.06 -0.04 7.38 6.03 2bf0X1 PHE 123 HZ -0.51 0.02 -0.11 -0.04 7.32 6.67 2bf0X1 GLU 124 H 0.11 0.12 0.07 -0.55 8.60 8.35 2bf0X1 GLU 124 HA 0.06 0.24 0.90 -0.75 4.29 4.74 2bf0X1 GLU 124 HB2 0.03 -0.05 0.13 -0.04 2.09 2.16 2bf0X1 GLU 124 HB3 0.03 0.12 -0.00 -0.04 1.99 2.10 2bf0X1 GLU 124 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 2bf0X1 GLU 124 HG3 0.04 -0.03 -0.18 -0.04 2.34 2.13 2bf0X1 GLY 125 H 0.04 0.16 0.16 -0.55 8.43 8.24 2bf0X1 GLY 125 HA2 0.03 0.07 0.35 -0.51 4.01 3.94 2bf0X1 GLY 125 HA3 0.04 0.16 0.83 -0.51 4.01 4.53 2bf0X1 SER 126 H 0.01 0.20 0.15 -0.55 8.46 8.28 2bf0X1 SER 126 HA 0.00 0.16 0.43 -0.75 4.49 4.32 2bf0X1 SER 126 HB2 -0.06 0.01 0.10 -0.04 3.95 3.96 2bf0X1 SER 126 HB3 -0.02 0.04 0.06 -0.04 3.93 3.97 2bf0X1 ALA 127 H 0.02 0.19 -0.27 -0.55 8.40 7.80 2bf0X1 ALA 127 HA 0.01 0.02 0.25 -0.75 4.34 3.87 2bf0X1 ALA 127 HB3 -0.03 0.07 0.07 -0.04 1.41 1.47 2bf0X1 LEU 128 H 0.09 0.20 -0.28 -0.55 8.37 7.84 2bf0X1 LEU 128 HA 0.33 0.10 0.33 -0.75 4.35 4.36 2bf0X1 LEU 128 HB2 0.14 0.05 0.02 -0.04 1.64 1.81 2bf0X1 LEU 128 HB3 0.22 0.06 -0.02 -0.04 1.64 1.86 2bf0X1 LEU 128 HG 0.18 -0.09 -0.06 -0.04 1.64 1.62 2bf0X1 LEU 128 HD13 0.19 0.03 -0.03 -0.04 0.93 1.08 2bf0X1 LEU 128 HD23 0.38 0.01 -0.10 -0.04 0.89 1.14 2bf0X1 GLU 129 H 0.06 0.14 -0.21 -0.55 8.60 8.05 2bf0X1 GLU 129 HA 0.09 0.09 0.44 -0.75 4.29 4.15 2bf0X1 GLU 129 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 2bf0X1 GLU 129 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 2bf0X1 GLU 129 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.28 2bf0X1 GLU 129 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2bf0X1 LYS 130 H -0.08 0.58 -0.10 -0.55 8.42 8.27 2bf0X1 LYS 130 HA -0.20 0.03 0.40 -0.75 4.32 3.79 2bf0X1 LYS 130 HB2 -0.46 0.10 0.10 -0.04 1.87 1.57 2bf0X1 LYS 130 HB3 -1.37 -0.02 -0.01 -0.04 1.79 0.35 2bf0X1 LYS 130 HG2 -0.34 -0.01 0.01 -0.04 1.46 1.08 2bf0X1 LYS 130 HG3 -0.22 0.07 0.04 -0.04 1.46 1.31 2bf0X1 LYS 130 HD2 -0.39 -0.04 -0.08 -0.04 1.69 1.14 2bf0X1 LYS 130 HD3 -0.71 0.01 -0.03 -0.04 1.68 0.90 2bf0X1 LYS 130 HE2 -0.16 0.02 -0.02 -0.04 2.99 2.80 2bf0X1 LYS 130 HE3 -0.13 -0.04 -0.03 -0.04 2.99 2.75 2bf0X1 ILE 131 H 0.03 0.42 -0.21 -0.55 8.25 7.94 2bf0X1 ILE 131 HA 0.16 0.02 0.36 -0.75 4.18 3.97 2bf0X1 ILE 131 HB -0.08 0.07 0.13 -0.04 1.89 1.97 2bf0X1 ILE 131 HG12 -0.06 -0.01 0.02 -0.04 1.49 1.39 2bf0X1 ILE 131 HG13 0.19 0.09 0.07 -0.04 1.21 1.52 2bf0X1 ILE 131 HG23 -1.06 0.01 -0.14 -0.04 0.93 -0.31 2bf0X1 ILE 131 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.59 2bf0X1 GLU 132 H -0.01 0.50 -0.16 -0.55 8.60 8.37 2bf0X1 GLU 132 HA -0.24 0.04 0.35 -0.75 4.29 3.69 2bf0X1 GLU 132 HB2 0.29 0.17 0.18 -0.04 2.09 2.68 2bf0X1 GLU 132 HB3 0.08 0.04 0.13 -0.04 1.99 2.19 2bf0X1 GLU 132 HG2 0.08 -0.02 -0.04 -0.04 2.34 2.32 2bf0X1 GLU 132 HG3 0.32 0.01 0.01 -0.04 2.34 2.64 2bf0X1 GLN 133 H -0.00 0.55 -0.10 -0.55 8.47 8.37 2bf0X1 GLN 133 HA -0.01 0.01 0.42 -0.75 4.36 4.03 2bf0X1 GLN 133 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 2bf0X1 GLN 133 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 2bf0X1 GLN 133 HG2 -0.00 0.19 0.08 -0.04 2.40 2.62 2bf0X1 GLN 133 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.26 2bf0X1 GLN 133 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 2bf0X1 GLN 133 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2bf0X1 PHE 134 H 0.15 0.58 -0.19 -0.55 8.34 8.32 2bf0X1 PHE 134 HA -0.00 -0.03 0.44 -0.75 4.62 4.27 2bf0X1 PHE 134 HB2 0.23 -0.07 0.08 -0.04 3.15 3.36 2bf0X1 PHE 134 HB3 0.02 0.18 0.19 -0.04 3.06 3.41 2bf0X1 PHE 134 HD2 -0.08 0.01 -0.06 -0.04 7.28 7.11 2bf0X1 PHE 134 HE2 -0.45 -0.01 -0.06 -0.04 7.38 6.82 2bf0X1 PHE 134 HZ -0.06 0.03 -0.05 -0.04 7.32 7.19 2bf0X1 LEU 135 H -0.10 0.58 -0.10 -0.55 8.37 8.20 2bf0X1 LEU 135 HA -0.58 0.04 0.41 -0.75 4.35 3.47 2bf0X1 LEU 135 HB2 -0.20 0.05 0.13 -0.04 1.64 1.58 2bf0X1 LEU 135 HB3 -0.16 -0.04 0.01 -0.04 1.64 1.41 2bf0X1 LEU 135 HG -0.21 0.12 -0.01 -0.04 1.64 1.49 2bf0X1 LEU 135 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.51 2bf0X1 LEU 135 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.44 2bf0X1 ILE 136 H -0.11 0.46 -0.25 -0.55 8.25 7.80 2bf0X1 ILE 136 HA -0.07 -0.00 0.40 -0.75 4.18 3.76 2bf0X1 ILE 136 HB -0.04 0.12 0.22 -0.04 1.89 2.14 2bf0X1 ILE 136 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.39 2bf0X1 ILE 136 HG13 -0.03 0.14 0.03 -0.04 1.21 1.30 2bf0X1 ILE 136 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 2bf0X1 ILE 136 HD13 0.00 -0.05 -0.08 -0.04 0.88 0.71 2bf0X1 LYS 137 H -0.12 0.41 -0.15 -0.55 8.42 8.01 2bf0X1 LYS 137 HA -0.06 0.01 0.40 -0.75 4.32 3.91 2bf0X1 LYS 137 HB2 -0.07 0.11 0.09 -0.04 1.87 1.97 2bf0X1 LYS 137 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.66 2bf0X1 LYS 137 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 2bf0X1 LYS 137 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 2bf0X1 LYS 137 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 2bf0X1 LYS 137 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2bf0X1 LYS 137 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2bf0X1 LYS 137 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2bf0X1 ALA 138 H -0.33 0.35 -0.51 -0.55 8.40 7.37 2bf0X1 ALA 138 HA -0.15 0.18 0.68 -0.75 4.34 4.30 2bf0X1 ALA 138 HB3 -0.69 -0.01 -0.01 -0.04 1.41 0.66