============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 7 0.900 -2.711 -16.973 -33.919 -99.200 -91.000 PHE 39 1.000 -10.763 -18.089 -13.960 -99.200 -91.000 PHE 54 1.000 -2.647 -6.600 -31.002 -99.200 -91.000 TYR 55 0.840 3.147 -3.152 -26.640 -99.200 -91.000 TYR 61 0.840 14.575 -17.243 -32.216 -99.200 -91.000 HIS 64 0.900 9.715 -19.425 -34.930 -99.200 -91.000 TRP 67 1.040 2.023 -16.528 -33.827 -99.200 -91.000 TRP6 67 1.020 3.410 -14.659 -34.262 -99.200 -91.000 TYR 71 0.840 -5.892 -7.713 -26.702 -99.200 -91.000 TYR 81 0.840 1.994 -3.605 -21.117 -99.200 -91.000 HIS 88 0.900 -5.540 -28.260 -29.037 -99.200 -91.000 PHE 95 1.000 -2.419 -10.197 -15.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi2B1 MET 1 HA -0.06 -0.04 0.09 -0.75 4.52 3.76 3hi2B1 MET 1 HB2 -0.17 0.02 -0.02 -0.04 2.15 1.93 3hi2B1 MET 1 HB3 -0.36 -0.01 -0.02 -0.04 2.03 1.60 3hi2B1 MET 1 HG2 -0.15 0.02 0.01 -0.04 2.63 2.46 3hi2B1 MET 1 HG3 -0.39 -0.02 -0.03 -0.04 2.56 2.07 3hi2B1 MET 1 HE3 -0.98 0.04 -0.42 -0.04 2.10 0.70 3hi2B1 GLU 2 H 0.12 0.32 0.17 -0.55 8.60 8.67 3hi2B1 GLU 2 HA 0.31 0.23 0.98 -0.75 4.29 5.06 3hi2B1 GLU 2 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 3hi2B1 GLU 2 HB3 0.02 0.03 0.07 -0.04 1.99 2.08 3hi2B1 GLU 2 HG2 0.01 0.07 0.10 -0.04 2.34 2.48 3hi2B1 GLU 2 HG3 -0.01 -0.06 -0.38 -0.04 2.34 1.84 3hi2B1 LYS 3 H 0.23 0.61 0.37 -0.55 8.42 9.08 3hi2B1 LYS 3 HA 0.03 0.19 0.90 -0.75 4.32 4.69 3hi2B1 LYS 3 HB2 -0.15 0.03 0.06 -0.04 1.87 1.77 3hi2B1 LYS 3 HB3 -0.10 -0.15 0.10 -0.04 1.79 1.61 3hi2B1 LYS 3 HG2 -0.09 0.03 0.01 -0.04 1.46 1.37 3hi2B1 LYS 3 HG3 -0.07 0.00 -0.38 -0.04 1.46 0.98 3hi2B1 LYS 3 HD2 -1.09 -0.02 -0.11 -0.04 1.69 0.43 3hi2B1 LYS 3 HD3 -0.37 -0.01 -0.05 -0.04 1.68 1.21 3hi2B1 LYS 3 HE2 -0.17 0.00 -0.05 -0.04 2.99 2.73 3hi2B1 LYS 3 HE3 -0.31 0.02 -0.11 -0.04 2.99 2.55 3hi2B1 ARG 4 H 0.01 0.16 0.15 -0.55 8.46 8.23 3hi2B1 ARG 4 HA 0.08 0.22 0.69 -0.75 4.34 4.58 3hi2B1 ARG 4 HB2 0.03 -0.01 0.01 -0.04 1.90 1.89 3hi2B1 ARG 4 HB3 0.04 0.07 0.16 -0.04 1.80 2.03 3hi2B1 ARG 4 HG2 0.01 -0.05 0.08 -0.04 1.67 1.66 3hi2B1 ARG 4 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 3hi2B1 ARG 4 HD2 -0.02 0.06 -0.01 -0.04 3.22 3.21 3hi2B1 ARG 4 HD3 -0.01 -0.04 -0.26 -0.04 3.22 2.86 3hi2B1 THR 5 H 0.01 0.04 -0.17 -0.55 8.28 7.61 3hi2B1 THR 5 HA -0.19 0.25 0.79 -0.75 4.39 4.49 3hi2B1 THR 5 HB -0.17 0.06 0.03 -0.04 4.32 4.20 3hi2B1 THR 5 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 3hi2B1 PRO 6 HA -0.15 0.02 0.40 -0.51 4.44 4.20 3hi2B1 PRO 6 HB2 -0.17 0.13 -0.08 -0.04 2.28 2.11 3hi2B1 PRO 6 HB3 -0.69 0.03 0.03 -0.04 2.02 1.35 3hi2B1 PRO 6 HG2 -0.29 -0.02 -0.03 -0.04 2.03 1.64 3hi2B1 PRO 6 HG3 -0.52 0.03 0.04 -0.04 2.03 1.54 3hi2B1 PRO 6 HD2 -0.38 0.09 0.15 -0.04 3.68 3.50 3hi2B1 PRO 6 HD3 -1.05 0.21 0.10 -0.04 3.65 2.88 3hi2B1 HIS 7 H 0.13 0.07 0.10 -0.55 8.41 8.17 3hi2B1 HIS 7 HA -0.20 0.17 0.57 -0.75 4.63 4.41 3hi2B1 HIS 7 HB2 -0.10 0.03 0.04 -0.04 3.26 3.18 3hi2B1 HIS 7 HB3 0.08 -0.05 0.06 -0.04 3.20 3.24 3hi2B1 HIS 7 HD2 0.06 -0.06 -0.12 -0.04 6.97 6.81 3hi2B1 HIS 7 HE1 -0.02 0.03 0.03 -0.04 7.75 7.75 3hi2B1 THR 8 H 0.08 0.08 -0.06 -0.55 8.28 7.83 3hi2B1 THR 8 HA -0.11 0.21 0.89 -0.75 4.39 4.62 3hi2B1 THR 8 HB 0.09 -0.03 -0.01 -0.04 4.32 4.32 3hi2B1 THR 8 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 3hi2B1 ARG 9 H -0.07 0.18 0.06 -0.55 8.46 8.07 3hi2B1 ARG 9 HA -0.06 0.12 0.43 -0.75 4.34 4.08 3hi2B1 ARG 9 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.87 3hi2B1 ARG 9 HB3 -0.07 0.14 0.10 -0.04 1.80 1.93 3hi2B1 ARG 9 HG2 -0.04 -0.09 0.13 -0.04 1.67 1.63 3hi2B1 ARG 9 HG3 -0.03 -0.09 -0.01 -0.04 1.67 1.49 3hi2B1 ARG 9 HD2 -0.04 0.05 0.01 -0.04 3.22 3.20 3hi2B1 ARG 9 HD3 -0.06 0.08 0.04 -0.04 3.22 3.24 3hi2B1 LEU 10 H -0.02 0.20 0.18 -0.55 8.37 8.18 3hi2B1 LEU 10 HA -0.00 0.09 0.29 -0.75 4.35 3.97 3hi2B1 LEU 10 HB2 0.05 0.04 0.10 -0.04 1.64 1.78 3hi2B1 LEU 10 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.64 3hi2B1 LEU 10 HG -0.05 0.08 -0.13 -0.04 1.64 1.50 3hi2B1 LEU 10 HD13 -0.21 0.01 -0.05 -0.04 0.93 0.63 3hi2B1 LEU 10 HD23 0.05 0.01 -0.33 -0.04 0.89 0.58 3hi2B1 SER 11 H -0.02 0.06 -0.23 -0.55 8.46 7.72 3hi2B1 SER 11 HA -0.02 0.14 0.39 -0.75 4.49 4.25 3hi2B1 SER 11 HB2 -0.01 0.07 0.02 -0.04 3.95 3.99 3hi2B1 SER 11 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 3hi2B1 GLN 12 H -0.02 0.17 -0.31 -0.55 8.47 7.76 3hi2B1 GLN 12 HA -0.01 0.10 0.46 -0.75 4.36 4.16 3hi2B1 GLN 12 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 3hi2B1 GLN 12 HB3 -0.01 0.11 0.06 -0.04 2.02 2.13 3hi2B1 GLN 12 HG2 -0.00 -0.01 -0.05 -0.04 2.40 2.30 3hi2B1 GLN 12 HG3 0.01 -0.00 -0.26 -0.04 2.39 2.10 3hi2B1 GLN 12 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 3hi2B1 GLN 12 HE22 0.02 -0.03 -0.06 -0.04 7.69 7.58 3hi2B1 VAL 13 H -0.00 0.42 -0.15 -0.55 8.24 7.96 3hi2B1 VAL 13 HA 0.01 -0.00 0.43 -0.75 4.13 3.81 3hi2B1 VAL 13 HB -0.04 0.20 0.10 -0.04 2.12 2.34 3hi2B1 VAL 13 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.68 3hi2B1 VAL 13 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 3hi2B1 LYS 14 H -0.02 0.53 -0.20 -0.55 8.42 8.16 3hi2B1 LYS 14 HA -0.02 0.02 0.34 -0.75 4.32 3.91 3hi2B1 LYS 14 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 3hi2B1 LYS 14 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 3hi2B1 LYS 14 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.28 3hi2B1 LYS 14 HG3 -0.05 0.08 0.01 -0.04 1.46 1.45 3hi2B1 LYS 14 HD2 -0.03 -0.10 -0.01 -0.04 1.69 1.51 3hi2B1 LYS 14 HD3 -0.03 0.04 0.07 -0.04 1.68 1.72 3hi2B1 LYS 14 HE2 -0.06 0.11 0.03 -0.04 2.99 3.02 3hi2B1 LYS 14 HE3 -0.05 -0.18 -0.06 -0.04 2.99 2.66 3hi2B1 LYS 15 H -0.01 0.37 -0.27 -0.55 8.42 7.96 3hi2B1 LYS 15 HA 0.00 0.04 0.42 -0.75 4.32 4.03 3hi2B1 LYS 15 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 3hi2B1 LYS 15 HB3 0.00 0.08 0.16 -0.04 1.79 1.99 3hi2B1 LYS 15 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 3hi2B1 LYS 15 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 3hi2B1 LYS 15 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.61 3hi2B1 LYS 15 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3hi2B1 LYS 15 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 3hi2B1 LYS 15 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3hi2B1 LEU 16 H 0.01 0.46 -0.23 -0.55 8.37 8.07 3hi2B1 LEU 16 HA 0.02 0.06 0.40 -0.75 4.35 4.07 3hi2B1 LEU 16 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 3hi2B1 LEU 16 HB3 0.03 0.11 0.02 -0.04 1.64 1.76 3hi2B1 LEU 16 HG 0.02 0.14 0.02 -0.04 1.64 1.77 3hi2B1 LEU 16 HD13 0.03 -0.06 -0.23 -0.04 0.93 0.64 3hi2B1 LEU 16 HD23 0.03 0.05 -0.04 -0.04 0.89 0.89 3hi2B1 VAL 17 H 0.01 0.50 -0.13 -0.55 8.24 8.07 3hi2B1 VAL 17 HA 0.03 -0.01 0.30 -0.75 4.13 3.69 3hi2B1 VAL 17 HB -0.01 0.08 0.09 -0.04 2.12 2.24 3hi2B1 VAL 17 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.83 3hi2B1 VAL 17 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.90 3hi2B1 ASN 18 H 0.01 0.75 -0.06 -0.55 8.53 8.67 3hi2B1 ASN 18 HA 0.02 0.01 0.53 -0.75 4.76 4.57 3hi2B1 ASN 18 HB2 0.00 0.14 0.15 -0.04 2.88 3.13 3hi2B1 ASN 18 HB3 0.01 -0.05 0.06 -0.04 2.79 2.76 3hi2B1 ASN 18 HD21 -0.00 -0.04 -0.00 -0.04 7.03 6.95 3hi2B1 ASN 18 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 3hi2B1 ALA 19 H 0.02 0.33 -0.52 -0.55 8.40 7.69 3hi2B1 ALA 19 HA 0.02 0.11 0.82 -0.75 4.34 4.53 3hi2B1 ALA 19 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 3hi2B1 GLY 20 H 0.04 0.49 -0.28 -0.55 8.43 8.13 3hi2B1 GLY 20 HA2 0.09 -0.00 0.33 -0.51 4.01 3.92 3hi2B1 GLY 20 HA3 0.05 0.03 0.52 -0.51 4.01 4.10 3hi2B1 GLN 21 H 0.05 0.67 -0.13 -0.55 8.47 8.51 3hi2B1 GLN 21 HA 0.06 0.11 0.54 -0.75 4.36 4.31 3hi2B1 GLN 21 HB2 0.04 -0.06 0.22 -0.04 2.15 2.31 3hi2B1 GLN 21 HB3 0.05 0.13 0.31 -0.04 2.02 2.48 3hi2B1 GLN 21 HG2 0.03 0.09 -0.13 -0.04 2.40 2.35 3hi2B1 GLN 21 HG3 0.03 -0.04 0.07 -0.04 2.39 2.41 3hi2B1 GLN 21 HE21 0.04 -0.07 0.00 -0.04 6.97 6.90 3hi2B1 GLN 21 HE22 0.04 0.20 0.07 -0.04 7.69 7.96 3hi2B1 VAL 22 H 0.12 0.53 0.01 -0.55 8.24 8.35 3hi2B1 VAL 22 HA 0.08 0.20 0.95 -0.75 4.13 4.60 3hi2B1 VAL 22 HB 0.24 -0.01 -0.07 -0.04 2.12 2.24 3hi2B1 VAL 22 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.69 3hi2B1 VAL 22 HG23 0.05 -0.02 -0.33 -0.04 0.95 0.61 3hi2B1 ARG 23 H 0.10 0.82 0.41 -0.55 8.46 9.23 3hi2B1 ARG 23 HA 0.34 0.14 0.56 -0.75 4.34 4.62 3hi2B1 ARG 23 HB2 0.09 -0.03 0.01 -0.04 1.90 1.92 3hi2B1 ARG 23 HB3 0.11 -0.04 0.18 -0.04 1.80 2.01 3hi2B1 ARG 23 HG2 0.10 0.17 0.03 -0.04 1.67 1.93 3hi2B1 ARG 23 HG3 0.09 -0.04 -0.37 -0.04 1.67 1.30 3hi2B1 ARG 23 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 3hi2B1 ARG 23 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 3hi2B1 THR 24 H 0.19 0.24 0.22 -0.55 8.28 8.38 3hi2B1 THR 24 HA 0.03 0.23 1.07 -0.75 4.39 4.96 3hi2B1 THR 24 HB -0.09 0.01 -0.12 -0.04 4.32 4.08 3hi2B1 THR 24 HG23 0.20 -0.01 -0.09 -0.04 1.22 1.28 3hi2B1 THR 25 H -0.01 0.38 0.32 -0.55 8.28 8.42 3hi2B1 THR 25 HA 0.02 0.20 0.81 -0.75 4.39 4.66 3hi2B1 THR 25 HB -0.00 -0.06 0.18 -0.04 4.32 4.40 3hi2B1 THR 25 HG23 0.02 0.07 0.03 -0.04 1.22 1.30 3hi2B1 ARG 26 H 0.00 0.21 0.20 -0.55 8.46 8.31 3hi2B1 ARG 26 HA -0.01 0.12 0.45 -0.75 4.34 4.15 3hi2B1 ARG 26 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 3hi2B1 ARG 26 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.88 3hi2B1 ARG 26 HG2 -0.01 -0.00 -0.07 -0.04 1.67 1.55 3hi2B1 ARG 26 HG3 -0.00 0.02 0.08 -0.04 1.67 1.72 3hi2B1 ARG 26 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 3hi2B1 ARG 26 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 3hi2B1 SER 27 H -0.02 0.09 -0.06 -0.55 8.46 7.92 3hi2B1 SER 27 HA -0.03 0.13 0.45 -0.75 4.49 4.29 3hi2B1 SER 27 HB2 -0.01 0.09 0.03 -0.04 3.95 4.01 3hi2B1 SER 27 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 3hi2B1 ALA 28 H -0.11 0.04 -0.26 -0.55 8.40 7.53 3hi2B1 ALA 28 HA -0.53 0.10 0.42 -0.75 4.34 3.58 3hi2B1 ALA 28 HB3 -0.37 0.00 0.06 -0.04 1.41 1.07 3hi2B1 LEU 29 H -0.13 0.42 -0.24 -0.55 8.37 7.88 3hi2B1 LEU 29 HA -0.11 0.04 0.39 -0.75 4.35 3.91 3hi2B1 LEU 29 HB2 -0.01 0.06 0.06 -0.04 1.64 1.72 3hi2B1 LEU 29 HB3 -0.03 0.12 0.15 -0.04 1.64 1.84 3hi2B1 LEU 29 HG 0.02 0.02 -0.07 -0.04 1.64 1.56 3hi2B1 LEU 29 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.96 3hi2B1 LEU 29 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 3hi2B1 LEU 30 H -0.07 0.45 -0.12 -0.55 8.37 8.08 3hi2B1 LEU 30 HA -0.02 0.04 0.38 -0.75 4.35 3.99 3hi2B1 LEU 30 HB2 -0.03 0.05 0.16 -0.04 1.64 1.78 3hi2B1 LEU 30 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 3hi2B1 LEU 30 HG -0.02 0.03 0.06 -0.04 1.64 1.67 3hi2B1 LEU 30 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3hi2B1 LEU 30 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 3hi2B1 ASN 31 H -0.11 0.49 -0.13 -0.55 8.53 8.22 3hi2B1 ASN 31 HA 0.02 0.03 0.46 -0.75 4.76 4.52 3hi2B1 ASN 31 HB2 -0.16 0.20 0.24 -0.04 2.88 3.11 3hi2B1 ASN 31 HB3 -0.19 0.04 0.01 -0.04 2.79 2.61 3hi2B1 ASN 31 HD21 0.09 0.01 -0.02 -0.04 7.03 7.06 3hi2B1 ASN 31 HD22 0.01 0.03 -0.03 -0.04 7.74 7.72 3hi2B1 ALA 32 H -0.25 0.74 -0.10 -0.55 8.40 8.23 3hi2B1 ALA 32 HA 0.20 -0.02 0.37 -0.75 4.34 4.14 3hi2B1 ALA 32 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.30 3hi2B1 ASP 33 H -0.02 0.46 -0.22 -0.55 8.40 8.07 3hi2B1 ASP 33 HA 0.02 -0.00 0.37 -0.75 4.63 4.27 3hi2B1 ASP 33 HB2 0.00 -0.01 0.11 -0.04 2.71 2.77 3hi2B1 ASP 33 HB3 0.00 0.21 0.15 -0.04 2.70 3.02 3hi2B1 GLU 34 H 0.03 0.42 -0.24 -0.55 8.60 8.27 3hi2B1 GLU 34 HA 0.02 0.01 0.50 -0.75 4.29 4.07 3hi2B1 GLU 34 HB2 0.05 0.22 0.14 -0.04 2.09 2.47 3hi2B1 GLU 34 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 3hi2B1 GLU 34 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 3hi2B1 GLU 34 HG3 0.02 0.16 0.11 -0.04 2.34 2.58 3hi2B1 LEU 35 H 0.06 0.35 -0.41 -0.55 8.37 7.83 3hi2B1 LEU 35 HA 0.04 0.13 0.57 -0.75 4.35 4.34 3hi2B1 LEU 35 HB2 0.10 0.08 0.06 -0.04 1.64 1.84 3hi2B1 LEU 35 HB3 0.06 -0.08 0.07 -0.04 1.64 1.65 3hi2B1 LEU 35 HG 0.12 0.14 -0.03 -0.04 1.64 1.83 3hi2B1 LEU 35 HD13 0.17 -0.04 -0.12 -0.04 0.93 0.90 3hi2B1 LEU 35 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80 3hi2B1 GLY 36 H 0.03 0.36 -0.50 -0.55 8.43 7.78 3hi2B1 GLY 36 HA2 0.02 0.04 0.25 -0.51 4.01 3.82 3hi2B1 GLY 36 HA3 0.02 0.04 0.44 -0.51 4.01 4.01 3hi2B1 LEU 37 H 0.04 0.63 -0.11 -0.55 8.37 8.39 3hi2B1 LEU 37 HA 0.03 0.08 0.83 -0.75 4.35 4.54 3hi2B1 LEU 37 HB2 0.08 -0.02 -0.04 -0.04 1.64 1.62 3hi2B1 LEU 37 HB3 0.05 -0.09 -0.19 -0.04 1.64 1.36 3hi2B1 LEU 37 HG 0.05 0.15 -0.34 -0.04 1.64 1.47 3hi2B1 LEU 37 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.82 3hi2B1 LEU 37 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 3hi2B1 ASP 38 H 0.04 0.09 0.08 -0.55 8.40 8.06 3hi2B1 ASP 38 HA 0.05 0.30 0.77 -0.75 4.63 5.00 3hi2B1 ASP 38 HB2 0.07 -0.06 0.20 -0.04 2.71 2.88 3hi2B1 ASP 38 HB3 0.04 0.14 0.05 -0.04 2.70 2.89 3hi2B1 PHE 39 H 0.19 0.21 0.13 -0.55 8.34 8.32 3hi2B1 PHE 39 HA -0.00 0.10 0.31 -0.75 4.62 4.27 3hi2B1 PHE 39 HB2 -0.01 0.04 0.12 -0.04 3.15 3.27 3hi2B1 PHE 39 HB3 0.00 -0.02 0.12 -0.04 3.06 3.12 3hi2B1 PHE 39 HD2 -0.00 -0.02 -0.19 -0.04 7.28 7.03 3hi2B1 PHE 39 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 3hi2B1 PHE 39 HZ 0.01 0.30 -0.21 -0.04 7.32 7.38 3hi2B1 ASP 40 H 0.21 0.09 -0.08 -0.55 8.40 8.08 3hi2B1 ASP 40 HA 0.14 0.13 0.46 -0.75 4.63 4.61 3hi2B1 ASP 40 HB2 0.08 -0.06 0.02 -0.04 2.71 2.72 3hi2B1 ASP 40 HB3 0.07 0.08 -0.06 -0.04 2.70 2.74 3hi2B1 GLY 41 H 0.05 -0.04 -0.38 -0.55 8.43 7.51 3hi2B1 GLY 41 HA2 0.02 0.07 0.46 -0.51 4.01 4.05 3hi2B1 GLY 41 HA3 0.03 0.01 0.23 -0.51 4.01 3.77 3hi2B1 MET 42 H -0.04 0.46 -0.24 -0.55 8.47 8.10 3hi2B1 MET 42 HA 0.02 0.04 0.38 -0.75 4.52 4.21 3hi2B1 MET 42 HB2 -0.27 0.13 0.07 -0.04 2.15 2.04 3hi2B1 MET 42 HB3 -0.07 -0.04 -0.07 -0.04 2.03 1.81 3hi2B1 MET 42 HG2 0.09 -0.01 -0.10 -0.04 2.63 2.57 3hi2B1 MET 42 HG3 -0.02 0.15 -0.14 -0.04 2.56 2.50 3hi2B1 MET 42 HE3 -0.23 0.00 -0.19 -0.04 2.10 1.64 3hi2B1 CYS 43 H -0.15 0.46 -0.13 -0.55 8.50 8.13 3hi2B1 CYS 43 HA -0.09 -0.01 0.44 -0.75 4.58 4.17 3hi2B1 CYS 43 HB2 -0.01 0.13 0.13 -0.04 2.97 3.18 3hi2B1 CYS 43 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.88 3hi2B1 ASN 44 H -0.01 0.53 -0.18 -0.55 8.53 8.32 3hi2B1 ASN 44 HA -0.01 0.04 0.51 -0.75 4.76 4.55 3hi2B1 ASN 44 HB2 0.00 0.08 0.14 -0.04 2.88 3.06 3hi2B1 ASN 44 HB3 -0.00 -0.02 0.00 -0.04 2.79 2.73 3hi2B1 ASN 44 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.87 3hi2B1 ASN 44 HD22 0.02 -0.05 -0.09 -0.04 7.74 7.57 3hi2B1 VAL 45 H -0.02 0.47 -0.22 -0.55 8.24 7.92 3hi2B1 VAL 45 HA -0.02 0.03 0.37 -0.75 4.13 3.75 3hi2B1 VAL 45 HB -0.01 0.11 0.12 -0.04 2.12 2.30 3hi2B1 VAL 45 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 3hi2B1 VAL 45 HG23 0.00 0.05 -0.02 -0.04 0.95 0.94 3hi2B1 ILE 46 H -0.05 0.49 -0.19 -0.55 8.25 7.95 3hi2B1 ILE 46 HA -0.11 -0.01 0.33 -0.75 4.18 3.63 3hi2B1 ILE 46 HB -0.06 0.11 0.11 -0.04 1.89 2.01 3hi2B1 ILE 46 HG12 -0.07 -0.07 -0.06 -0.04 1.49 1.25 3hi2B1 ILE 46 HG13 -0.04 0.10 -0.01 -0.04 1.21 1.22 3hi2B1 ILE 46 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.58 3hi2B1 ILE 46 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.61 3hi2B1 ILE 47 H -0.04 0.58 -0.13 -0.55 8.25 8.11 3hi2B1 ILE 47 HA -0.05 0.04 0.53 -0.75 4.18 3.95 3hi2B1 ILE 47 HB -0.02 -0.03 0.11 -0.04 1.89 1.90 3hi2B1 ILE 47 HG12 -0.01 -0.07 -0.04 -0.04 1.49 1.33 3hi2B1 ILE 47 HG13 -0.02 0.14 0.18 -0.04 1.21 1.47 3hi2B1 ILE 47 HG23 -0.02 -0.02 0.00 -0.04 0.93 0.85 3hi2B1 ILE 47 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 3hi2B1 GLY 48 H -0.04 0.34 -0.48 -0.55 8.43 7.71 3hi2B1 GLY 48 HA2 -0.02 0.05 0.65 -0.51 4.01 4.17 3hi2B1 GLY 48 HA3 -0.03 -0.04 0.29 -0.51 4.01 3.73 3hi2B1 LEU 49 H -0.08 0.38 -0.33 -0.55 8.37 7.80 3hi2B1 LEU 49 HA -0.04 -0.06 0.43 -0.75 4.35 3.93 3hi2B1 LEU 49 HB2 -0.19 0.09 0.07 -0.04 1.64 1.57 3hi2B1 LEU 49 HB3 -0.19 -0.06 -0.05 -0.04 1.64 1.29 3hi2B1 LEU 49 HG -0.16 0.20 0.14 -0.04 1.64 1.78 3hi2B1 LEU 49 HD13 -0.67 -0.03 -0.03 -0.04 0.93 0.16 3hi2B1 LEU 49 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.72 3hi2B1 SER 50 H 0.03 0.10 0.21 -0.55 8.46 8.25 3hi2B1 SER 50 HA 0.02 0.24 0.73 -0.75 4.49 4.72 3hi2B1 SER 50 HB2 0.04 -0.04 0.08 -0.04 3.95 3.98 3hi2B1 SER 50 HB3 0.03 -0.11 0.15 -0.04 3.93 3.97 3hi2B1 GLU 51 H 0.05 0.21 0.14 -0.55 8.60 8.45 3hi2B1 GLU 51 HA 0.16 0.07 0.47 -0.75 4.29 4.24 3hi2B1 GLU 51 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 3hi2B1 GLU 51 HB3 0.03 0.08 0.07 -0.04 1.99 2.13 3hi2B1 GLU 51 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 3hi2B1 GLU 51 HG3 0.02 -0.02 0.10 -0.04 2.34 2.41 3hi2B1 SER 52 H 0.06 0.04 -0.22 -0.55 8.46 7.80 3hi2B1 SER 52 HA 0.07 0.15 0.42 -0.75 4.49 4.38 3hi2B1 SER 52 HB2 0.03 0.07 0.09 -0.04 3.95 4.11 3hi2B1 SER 52 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 3hi2B1 ASP 53 H 0.15 0.42 -0.45 -0.55 8.40 7.98 3hi2B1 ASP 53 HA 0.04 0.18 0.58 -0.75 4.63 4.68 3hi2B1 ASP 53 HB2 0.27 0.13 0.08 -0.04 2.71 3.15 3hi2B1 ASP 53 HB3 0.12 -0.12 0.01 -0.04 2.70 2.66 3hi2B1 PHE 54 H 0.22 0.36 -0.28 -0.55 8.34 8.09 3hi2B1 PHE 54 HA -0.66 -0.02 0.49 -0.75 4.62 3.68 3hi2B1 PHE 54 HB2 -0.22 -0.12 0.11 -0.04 3.15 2.88 3hi2B1 PHE 54 HB3 -0.09 0.18 0.15 -0.04 3.06 3.26 3hi2B1 PHE 54 HD2 -0.58 0.02 -0.14 -0.04 7.28 6.53 3hi2B1 PHE 54 HE2 -0.13 0.01 -0.40 -0.04 7.38 6.82 3hi2B1 PHE 54 HZ -0.09 0.03 -0.64 -0.04 7.32 6.58 3hi2B1 TYR 55 H -0.83 0.60 0.46 -0.55 8.29 7.97 3hi2B1 TYR 55 HA -0.34 0.19 0.93 -0.75 4.56 4.58 3hi2B1 TYR 55 HB2 -0.31 -0.00 -0.04 -0.04 3.06 2.67 3hi2B1 TYR 55 HB3 -0.35 -0.00 0.11 -0.04 2.98 2.70 3hi2B1 TYR 55 HD2 -0.04 0.01 0.00 -0.04 7.15 7.08 3hi2B1 TYR 55 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 3hi2B1 LYS 56 H -0.87 0.32 0.38 -0.55 8.42 7.70 3hi2B1 LYS 56 HA -0.52 0.16 0.59 -0.75 4.32 3.80 3hi2B1 LYS 56 HB2 -0.25 0.09 0.13 -0.04 1.87 1.80 3hi2B1 LYS 56 HB3 -0.68 0.14 -0.19 -0.04 1.79 1.01 3hi2B1 LYS 56 HG2 -0.49 -0.10 -0.10 -0.04 1.46 0.74 3hi2B1 LYS 56 HG3 -0.18 -0.02 -0.33 -0.04 1.46 0.89 3hi2B1 LYS 56 HD2 -0.21 0.03 -0.09 -0.04 1.69 1.38 3hi2B1 LYS 56 HD3 -0.65 0.02 -0.10 -0.04 1.68 0.91 3hi2B1 LYS 56 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.86 3hi2B1 LYS 56 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 3hi2B1 SER 57 H 0.12 0.64 0.34 -0.55 8.46 9.02 3hi2B1 SER 57 HA 0.23 0.24 1.10 -0.75 4.49 5.30 3hi2B1 SER 57 HB2 0.31 0.00 0.02 -0.04 3.95 4.24 3hi2B1 SER 57 HB3 0.18 -0.03 0.08 -0.04 3.93 4.12 3hi2B1 MET 58 H 0.26 0.50 0.39 -0.55 8.47 9.07 3hi2B1 MET 58 HA 0.17 0.28 1.14 -0.75 4.52 5.36 3hi2B1 MET 58 HB2 -0.07 0.15 0.13 -0.04 2.15 2.31 3hi2B1 MET 58 HB3 0.01 -0.01 -0.11 -0.04 2.03 1.88 3hi2B1 MET 58 HG2 0.05 0.06 0.09 -0.04 2.63 2.80 3hi2B1 MET 58 HG3 -0.03 -0.04 -0.07 -0.04 2.56 2.38 3hi2B1 MET 58 HE3 0.04 -0.03 -0.09 -0.04 2.10 1.98 3hi2B1 THR 59 H -0.53 0.64 0.31 -0.55 8.28 8.15 3hi2B1 THR 59 HA -0.58 0.23 0.90 -0.75 4.39 4.18 3hi2B1 THR 59 HB -2.62 -0.06 -0.09 -0.04 4.32 1.50 3hi2B1 THR 59 HG23 -0.71 0.02 -0.08 -0.04 1.22 0.41 3hi2B1 THR 60 H -0.46 0.27 0.06 -0.55 8.28 7.61 3hi2B1 THR 60 HA -0.34 0.26 0.86 -0.75 4.39 4.41 3hi2B1 THR 60 HB -0.12 -0.16 0.12 -0.04 4.32 4.12 3hi2B1 THR 60 HG23 -0.14 0.04 -0.24 -0.04 1.22 0.85 3hi2B1 TYR 61 H -0.09 0.18 0.15 -0.55 8.29 7.98 3hi2B1 TYR 61 HA -0.38 0.17 0.72 -0.75 4.56 4.32 3hi2B1 TYR 61 HB2 -0.11 -0.04 0.15 -0.04 3.06 3.03 3hi2B1 TYR 61 HB3 -0.08 0.05 0.05 -0.04 2.98 2.95 3hi2B1 TYR 61 HD2 -0.08 -0.01 0.06 -0.04 7.15 7.08 3hi2B1 TYR 61 HE2 -0.02 0.02 0.00 -0.04 6.85 6.81 3hi2B1 SER 62 H -0.01 0.05 -0.01 -0.55 8.46 7.95 3hi2B1 SER 62 HA 0.01 0.13 0.34 -0.75 4.49 4.22 3hi2B1 SER 62 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 3hi2B1 SER 62 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 3hi2B1 ASP 63 H -0.10 0.02 -0.50 -0.55 8.40 7.27 3hi2B1 ASP 63 HA -0.02 0.20 0.80 -0.75 4.63 4.86 3hi2B1 ASP 63 HB2 -0.04 0.01 -0.22 -0.04 2.71 2.42 3hi2B1 ASP 63 HB3 -0.09 0.02 0.14 -0.04 2.70 2.73 3hi2B1 HIS 64 H 0.05 0.26 -0.06 -0.55 8.41 8.12 3hi2B1 HIS 64 HA -0.27 0.00 0.20 -0.75 4.63 3.81 3hi2B1 HIS 64 HB2 -0.06 0.00 0.13 -0.04 3.26 3.29 3hi2B1 HIS 64 HB3 -0.05 0.00 0.01 -0.04 3.20 3.11 3hi2B1 HIS 64 HD2 -0.26 -0.03 0.11 -0.04 6.97 6.76 3hi2B1 HIS 64 HE1 -0.07 -0.02 -0.00 -0.04 7.75 7.62 3hi2B1 THR 65 H -0.00 0.03 -0.36 -0.55 8.28 7.39 3hi2B1 THR 65 HA 0.06 0.20 0.72 -0.75 4.39 4.62 3hi2B1 THR 65 HB 0.05 0.02 0.08 -0.04 4.32 4.43 3hi2B1 THR 65 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 3hi2B1 ILE 66 H -0.14 0.42 -0.08 -0.55 8.25 7.90 3hi2B1 ILE 66 HA -0.03 0.11 0.84 -0.75 4.18 4.35 3hi2B1 ILE 66 HB -0.10 0.03 0.11 -0.04 1.89 1.89 3hi2B1 ILE 66 HG12 -0.03 -0.13 -0.15 -0.04 1.49 1.15 3hi2B1 ILE 66 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.10 3hi2B1 ILE 66 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 3hi2B1 ILE 66 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.80 3hi2B1 TRP 67 H 0.01 0.15 0.20 -0.55 7.97 7.78 3hi2B1 TRP 67 HA -0.08 0.35 0.90 -0.75 4.62 5.03 3hi2B1 TRP 67 HB2 -0.66 -0.05 0.08 -0.04 3.23 2.56 3hi2B1 TRP 67 HB3 -0.09 -0.06 -0.08 -0.04 3.23 2.96 3hi2B1 TRP 67 HD1 -0.30 0.06 -0.18 -0.04 7.22 6.75 3hi2B1 TRP 67 HE1 -0.01 0.04 -0.12 -0.04 10.20 10.07 3hi2B1 TRP 67 HE3 0.00 -0.09 -0.41 -0.04 7.59 7.05 3hi2B1 TRP 67 HZ2 0.03 0.02 -0.11 -0.04 7.44 7.33 3hi2B1 TRP 67 HZ3 -0.01 0.08 -0.35 -0.04 7.13 6.81 3hi2B1 TRP 67 HH2 0.01 0.03 -0.32 -0.04 7.19 6.87 3hi2B1 GLN 68 H 0.13 0.73 0.36 -0.55 8.47 9.15 3hi2B1 GLN 68 HA 0.14 0.25 0.98 -0.75 4.36 4.98 3hi2B1 GLN 68 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 3hi2B1 GLN 68 HB3 0.10 -0.05 -0.12 -0.04 2.02 1.91 3hi2B1 GLN 68 HG2 0.05 -0.01 -0.21 -0.04 2.40 2.20 3hi2B1 GLN 68 HG3 0.00 0.01 -0.30 -0.04 2.39 2.06 3hi2B1 GLN 68 HE21 0.03 -0.03 -0.13 -0.04 6.97 6.80 3hi2B1 GLN 68 HE22 0.04 -0.00 -0.17 -0.04 7.69 7.51 3hi2B1 ASP 69 H 0.21 0.72 0.38 -0.55 8.40 9.16 3hi2B1 ASP 69 HA 0.26 0.15 0.89 -0.75 4.63 5.18 3hi2B1 ASP 69 HB2 0.33 0.01 0.25 -0.04 2.71 3.26 3hi2B1 ASP 69 HB3 0.38 0.07 0.04 -0.04 2.70 3.14 3hi2B1 VAL 70 H -0.04 0.76 0.49 -0.55 8.24 8.90 3hi2B1 VAL 70 HA 0.13 0.33 1.16 -0.75 4.13 5.00 3hi2B1 VAL 70 HB -0.01 -0.08 0.26 -0.04 2.12 2.25 3hi2B1 VAL 70 HG13 0.23 0.01 -0.11 -0.04 0.97 1.06 3hi2B1 VAL 70 HG23 0.09 0.01 -0.08 -0.04 0.95 0.93 3hi2B1 TYR 71 H 0.18 0.65 0.41 -0.55 8.29 8.99 3hi2B1 TYR 71 HA -0.05 0.22 0.99 -0.75 4.56 4.97 3hi2B1 TYR 71 HB2 -0.01 -0.05 0.07 -0.04 3.06 3.03 3hi2B1 TYR 71 HB3 -0.03 0.03 -0.04 -0.04 2.98 2.90 3hi2B1 TYR 71 HD2 0.10 0.03 -0.30 -0.04 7.15 6.93 3hi2B1 TYR 71 HE2 0.14 -0.03 -0.12 -0.04 6.85 6.80 3hi2B1 ARG 72 H -0.09 0.75 0.23 -0.55 8.46 8.79 3hi2B1 ARG 72 HA -0.38 0.45 1.14 -0.75 4.34 4.79 3hi2B1 ARG 72 HB2 -0.67 -0.04 0.05 -0.04 1.90 1.20 3hi2B1 ARG 72 HB3 -1.48 -0.06 -0.10 -0.04 1.80 0.11 3hi2B1 ARG 72 HG2 -0.36 0.07 -0.03 -0.04 1.67 1.32 3hi2B1 ARG 72 HG3 -0.27 0.00 0.11 -0.04 1.67 1.47 3hi2B1 ARG 72 HD2 -0.41 -0.04 -0.02 -0.04 3.22 2.72 3hi2B1 ARG 72 HD3 -0.92 -0.05 -0.06 -0.04 3.22 2.14 3hi2B1 PRO 73 HA -0.04 0.03 0.42 -0.51 4.44 4.34 3hi2B1 PRO 73 HB2 -0.04 0.06 -0.09 -0.04 2.28 2.16 3hi2B1 PRO 73 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 3hi2B1 PRO 73 HG2 -0.09 -0.03 0.03 -0.04 2.03 1.90 3hi2B1 PRO 73 HG3 -0.06 0.03 -0.05 -0.04 2.03 1.91 3hi2B1 PRO 73 HD2 -0.13 0.43 0.13 -0.04 3.68 4.07 3hi2B1 PRO 73 HD3 -0.01 -0.02 -0.18 -0.04 3.65 3.40 3hi2B1 ARG 74 H -0.04 0.16 0.18 -0.55 8.46 8.22 3hi2B1 ARG 74 HA -0.04 0.10 0.79 -0.75 4.34 4.44 3hi2B1 ARG 74 HB2 -0.04 0.04 0.09 -0.04 1.90 1.95 3hi2B1 ARG 74 HB3 -0.02 -0.03 0.14 -0.04 1.80 1.85 3hi2B1 ARG 74 HG2 -0.02 0.02 -0.16 -0.04 1.67 1.48 3hi2B1 ARG 74 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 3hi2B1 ARG 74 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3hi2B1 ARG 74 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3hi2B1 LEU 75 H -0.02 0.69 0.12 -0.55 8.37 8.60 3hi2B1 LEU 75 HA -0.01 0.18 0.85 -0.75 4.35 4.61 3hi2B1 LEU 75 HB2 -0.01 0.05 0.03 -0.04 1.64 1.66 3hi2B1 LEU 75 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 3hi2B1 LEU 75 HG -0.04 0.03 -0.30 -0.04 1.64 1.30 3hi2B1 LEU 75 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 3hi2B1 LEU 75 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.70 3hi2B1 VAL 76 H -0.00 0.18 0.14 -0.55 8.24 8.01 3hi2B1 VAL 76 HA -0.00 0.09 0.39 -0.75 4.13 3.86 3hi2B1 VAL 76 HB 0.00 -0.02 0.10 -0.04 2.12 2.17 3hi2B1 VAL 76 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 3hi2B1 VAL 76 HG23 -0.00 0.01 0.06 -0.04 0.95 0.98 3hi2B1 THR 77 H 0.00 -0.01 -0.27 -0.55 8.28 7.46 3hi2B1 THR 77 HA 0.01 0.13 0.44 -0.75 4.39 4.21 3hi2B1 THR 77 HB 0.01 -0.04 0.07 -0.04 4.32 4.33 3hi2B1 THR 77 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.04 3hi2B1 GLY 78 H -0.00 0.35 -0.48 -0.55 8.43 7.75 3hi2B1 GLY 78 HA2 -0.00 0.04 0.25 -0.51 4.01 3.78 3hi2B1 GLY 78 HA3 0.00 0.16 0.70 -0.51 4.01 4.37 3hi2B1 GLN 79 H -0.00 0.15 0.14 -0.55 8.47 8.21 3hi2B1 GLN 79 HA -0.04 0.25 0.90 -0.75 4.36 4.71 3hi2B1 GLN 79 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 3hi2B1 GLN 79 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 3hi2B1 GLN 79 HG2 -0.01 -0.08 -0.23 -0.04 2.40 2.05 3hi2B1 GLN 79 HG3 -0.11 0.21 -0.20 -0.04 2.39 2.26 3hi2B1 GLN 79 HE21 -0.11 -0.07 -0.00 -0.04 6.97 6.75 3hi2B1 GLN 79 HE22 -0.22 0.18 0.00 -0.04 7.69 7.62 3hi2B1 VAL 80 H -0.09 0.60 0.21 -0.55 8.24 8.41 3hi2B1 VAL 80 HA -0.06 0.00 0.80 -0.75 4.13 4.11 3hi2B1 VAL 80 HB -0.15 0.00 0.02 -0.04 2.12 1.95 3hi2B1 VAL 80 HG13 -0.57 -0.03 -0.30 -0.04 0.97 0.04 3hi2B1 VAL 80 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.56 3hi2B1 TYR 81 H 0.03 0.18 0.15 -0.55 8.29 8.10 3hi2B1 TYR 81 HA -0.11 0.41 1.10 -0.75 4.56 5.21 3hi2B1 TYR 81 HB2 -0.09 -0.03 0.21 -0.04 3.06 3.10 3hi2B1 TYR 81 HB3 -0.05 -0.05 0.03 -0.04 2.98 2.87 3hi2B1 TYR 81 HD2 -0.07 -0.05 -0.14 -0.04 7.15 6.84 3hi2B1 TYR 81 HE2 -0.38 0.00 -0.10 -0.04 6.85 6.34 3hi2B1 LEU 82 H -0.06 0.75 0.38 -0.55 8.37 8.90 3hi2B1 LEU 82 HA -0.04 0.21 0.99 -0.75 4.35 4.75 3hi2B1 LEU 82 HB2 0.08 -0.08 0.03 -0.04 1.64 1.63 3hi2B1 LEU 82 HB3 0.07 -0.00 0.03 -0.04 1.64 1.70 3hi2B1 LEU 82 HG -0.12 0.11 -0.09 -0.04 1.64 1.50 3hi2B1 LEU 82 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3hi2B1 LEU 82 HD23 -0.25 -0.01 -0.16 -0.04 0.89 0.43 3hi2B1 LYS 83 H 0.17 0.71 0.30 -0.55 8.42 9.05 3hi2B1 LYS 83 HA 0.16 0.39 0.99 -0.75 4.32 5.11 3hi2B1 LYS 83 HB2 0.13 -0.11 -0.08 -0.04 1.87 1.76 3hi2B1 LYS 83 HB3 0.11 -0.00 -0.14 -0.04 1.79 1.72 3hi2B1 LYS 83 HG2 0.12 0.07 -0.19 -0.04 1.46 1.42 3hi2B1 LYS 83 HG3 0.14 -0.04 -0.50 -0.04 1.46 1.02 3hi2B1 LYS 83 HD2 0.09 -0.01 -0.18 -0.04 1.69 1.55 3hi2B1 LYS 83 HD3 0.10 -0.01 -0.37 -0.04 1.68 1.36 3hi2B1 LYS 83 HE2 0.06 -0.04 -0.16 -0.04 2.99 2.82 3hi2B1 LYS 83 HE3 0.06 0.06 -0.14 -0.04 2.99 2.93 3hi2B1 ILE 84 H 0.20 0.65 0.35 -0.55 8.25 8.90 3hi2B1 ILE 84 HA 0.11 0.00 1.22 -0.75 4.18 4.76 3hi2B1 ILE 84 HB 0.10 0.00 0.01 -0.04 1.89 1.96 3hi2B1 ILE 84 HG12 0.34 0.15 0.08 -0.04 1.49 2.02 3hi2B1 ILE 84 HG13 0.23 -0.13 0.11 -0.04 1.21 1.38 3hi2B1 ILE 84 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.75 3hi2B1 ILE 84 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.87 3hi2B1 THR 85 H 0.09 0.67 0.40 -0.55 8.28 8.89 3hi2B1 THR 85 HA 0.12 0.23 0.96 -0.75 4.39 4.93 3hi2B1 THR 85 HB 0.06 -0.05 0.07 -0.04 4.32 4.36 3hi2B1 THR 85 HG23 0.04 0.08 -0.04 -0.04 1.22 1.27 3hi2B1 VAL 86 H 0.12 0.21 0.13 -0.55 8.24 8.15 3hi2B1 VAL 86 HA 0.06 0.29 0.92 -0.75 4.13 4.65 3hi2B1 VAL 86 HB 0.10 -0.01 0.13 -0.04 2.12 2.31 3hi2B1 VAL 86 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 3hi2B1 VAL 86 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.83 3hi2B1 ILE 87 H 0.04 0.75 0.18 -0.55 8.25 8.68 3hi2B1 ILE 87 HA -0.09 0.15 0.90 -0.75 4.18 4.38 3hi2B1 ILE 87 HB 0.06 0.05 0.09 -0.04 1.89 2.04 3hi2B1 ILE 87 HG12 0.03 -0.09 -0.39 -0.04 1.49 0.99 3hi2B1 ILE 87 HG13 0.04 0.00 -0.09 -0.04 1.21 1.12 3hi2B1 ILE 87 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 3hi2B1 ILE 87 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.81 3hi2B1 HIS 88 H -0.33 0.17 0.05 -0.55 8.41 7.75 3hi2B1 HIS 88 HA 0.04 0.02 0.30 -0.75 4.63 4.23 3hi2B1 HIS 88 HB2 0.03 0.10 -0.05 -0.04 3.26 3.30 3hi2B1 HIS 88 HB3 0.03 0.04 0.13 -0.04 3.20 3.35 3hi2B1 HIS 88 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 3hi2B1 HIS 88 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 3hi2B1 ASP 89 H 0.05 0.03 -0.21 -0.55 8.40 7.72 3hi2B1 ASP 89 HA 0.05 -0.04 0.16 -0.75 4.63 4.04 3hi2B1 ASP 89 HB2 0.06 0.17 -0.15 -0.04 2.71 2.75 3hi2B1 ASP 89 HB3 0.04 0.03 0.20 -0.04 2.70 2.93 3hi2B1 VAL 90 H 0.07 0.26 -0.45 -0.55 8.24 7.57 3hi2B1 VAL 90 HA 0.06 0.25 0.76 -0.75 4.13 4.45 3hi2B1 VAL 90 HB 0.07 0.07 0.03 -0.04 2.12 2.25 3hi2B1 VAL 90 HG13 0.07 -0.03 -0.35 -0.04 0.97 0.62 3hi2B1 VAL 90 HG23 0.06 0.04 -0.17 -0.04 0.95 0.84 3hi2B1 LEU 91 H 0.05 0.78 0.24 -0.55 8.37 8.90 3hi2B1 LEU 91 HA 0.05 0.11 0.89 -0.75 4.35 4.65 3hi2B1 LEU 91 HB2 0.04 -0.02 0.08 -0.04 1.64 1.70 3hi2B1 LEU 91 HB3 0.04 0.06 0.20 -0.04 1.64 1.90 3hi2B1 LEU 91 HG 0.04 0.03 -0.37 -0.04 1.64 1.29 3hi2B1 LEU 91 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 3hi2B1 LEU 91 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.75 3hi2B1 ILE 92 H 0.06 0.81 0.44 -0.55 8.25 9.01 3hi2B1 ILE 92 HA 0.06 0.26 0.95 -0.75 4.18 4.69 3hi2B1 ILE 92 HB 0.06 -0.05 0.16 -0.04 1.89 2.02 3hi2B1 ILE 92 HG12 0.06 0.07 -0.16 -0.04 1.49 1.42 3hi2B1 ILE 92 HG13 0.05 -0.03 -0.08 -0.04 1.21 1.10 3hi2B1 ILE 92 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 3hi2B1 ILE 92 HD13 0.06 0.02 -0.18 -0.04 0.88 0.74 3hi2B1 VAL 93 H 0.04 0.58 0.42 -0.55 8.24 8.72 3hi2B1 VAL 93 HA 0.08 0.28 1.20 -0.75 4.13 4.94 3hi2B1 VAL 93 HB -0.02 -0.05 0.13 -0.04 2.12 2.13 3hi2B1 VAL 93 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 3hi2B1 VAL 93 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.75 3hi2B1 SER 94 H 0.14 0.75 0.43 -0.55 8.46 9.24 3hi2B1 SER 94 HA 0.06 -0.01 0.72 -0.75 4.49 4.52 3hi2B1 SER 94 HB2 0.09 -0.02 0.17 -0.04 3.95 4.15 3hi2B1 SER 94 HB3 0.06 -0.03 -0.02 -0.04 3.93 3.91 3hi2B1 PHE 95 H 0.20 0.10 0.16 -0.55 8.34 8.24 3hi2B1 PHE 95 HA 0.06 0.33 1.06 -0.75 4.62 5.32 3hi2B1 PHE 95 HB2 0.03 -0.13 0.05 -0.04 3.15 3.06 3hi2B1 PHE 95 HB3 0.04 0.16 0.06 -0.04 3.06 3.27 3hi2B1 PHE 95 HD2 0.03 0.04 -0.47 -0.04 7.28 6.84 3hi2B1 PHE 95 HE2 0.00 0.01 -0.18 -0.04 7.38 7.18 3hi2B1 PHE 95 HZ -0.01 -0.00 -0.11 -0.04 7.32 7.16 3hi2B1 LYS 96 H 0.12 0.42 0.12 -0.55 8.42 8.53 3hi2B1 LYS 96 HA 0.08 -0.04 0.35 -0.75 4.32 3.96 3hi2B1 LYS 96 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 3hi2B1 LYS 96 HB3 -0.04 0.10 -0.03 -0.04 1.79 1.78 3hi2B1 LYS 96 HG2 0.15 -0.04 -0.15 -0.04 1.46 1.37 3hi2B1 LYS 96 HG3 0.22 0.02 -0.05 -0.04 1.46 1.60 3hi2B1 LYS 96 HD2 0.00 0.04 -0.04 -0.04 1.69 1.66 3hi2B1 LYS 96 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.61 3hi2B1 LYS 96 HE2 0.10 0.01 -0.06 -0.04 2.99 3.00 3hi2B1 LYS 96 HE3 0.21 -0.01 -0.08 -0.04 2.99 3.07 3hi2B1 GLU 97 H 0.03 0.05 0.07 -0.55 8.60 8.21 3hi2B1 GLU 97 HA 0.04 0.10 0.16 -0.75 4.29 3.84 3hi2B1 GLU 97 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 3hi2B1 GLU 97 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3hi2B1 GLU 97 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 3hi2B1 GLU 97 HG3 0.03 0.01 0.05 -0.04 2.34 2.40