============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 -6.698 -10.259 -3.733 -99.200 -91.000 HIS 14 0.900 -9.643 -16.388 5.386 -99.200 -91.000 PHE 23 1.000 -14.513 -10.007 4.698 -99.200 -91.000 TYR 27 0.840 -3.637 -3.907 -4.030 -99.200 -91.000 PHE 31 1.000 -5.883 4.012 -8.311 -99.200 -91.000 HIS 32 0.900 -1.351 10.742 -9.497 -99.200 -91.000 HIS 52 0.900 -13.278 3.211 -0.540 -99.200 -91.000 PHE 57 1.000 0.913 9.227 -1.204 -99.200 -91.000 TRP 61 1.040 5.395 11.114 -5.852 -99.200 -91.000 TRP6 61 1.020 5.120 11.896 -3.628 -99.200 -91.000 PHE 63 1.000 -3.449 8.845 -5.504 -99.200 -91.000 TYR 64 0.840 -1.494 1.302 -1.304 -99.200 -91.000 TYR 67 0.840 -13.005 0.260 -4.451 -99.200 -91.000 TYR 68 0.840 -13.085 -4.241 2.712 -99.200 -91.000 PHE 71 1.000 -16.498 -14.669 -2.355 -99.200 -91.000 TYR 79 0.840 -19.154 -14.098 -6.378 -99.200 -91.000 HIS 85 0.900 -7.376 6.088 -13.558 -99.200 -91.000 TRP 96 1.040 -12.310 -15.265 -7.237 -99.200 -91.000 TRP6 96 1.020 -13.861 -16.782 -6.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h7bB1 MET 0 HA -0.01 -0.11 0.19 -0.75 4.52 3.84 3h7bB1 MET 0 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 3h7bB1 MET 0 HB3 0.02 0.09 -0.12 -0.04 2.03 1.98 3h7bB1 MET 0 HG2 -0.01 -0.03 0.04 -0.04 2.63 2.58 3h7bB1 MET 0 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 3h7bB1 MET 0 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 3h7bB1 ILE 1 H -0.02 0.01 0.05 -0.55 8.25 7.74 3h7bB1 ILE 1 HA 0.01 0.02 0.36 -0.75 4.18 3.81 3h7bB1 ILE 1 HB -0.11 -0.05 0.12 -0.04 1.89 1.81 3h7bB1 ILE 1 HG12 -0.02 0.03 0.02 -0.04 1.49 1.47 3h7bB1 ILE 1 HG13 -0.03 -0.01 0.03 -0.04 1.21 1.15 3h7bB1 ILE 1 HG23 -0.11 -0.00 -0.19 -0.04 0.93 0.58 3h7bB1 ILE 1 HD13 -0.08 -0.00 0.00 -0.04 0.88 0.76 3h7bB1 GLN 2 H 0.06 0.22 0.19 -0.55 8.47 8.39 3h7bB1 GLN 2 HA 0.20 0.28 0.58 -0.75 4.36 4.66 3h7bB1 GLN 2 HB2 0.08 -0.05 0.11 -0.04 2.15 2.26 3h7bB1 GLN 2 HB3 0.14 -0.06 0.03 -0.04 2.02 2.09 3h7bB1 GLN 2 HG2 0.09 -0.01 0.06 -0.04 2.40 2.50 3h7bB1 GLN 2 HG3 0.06 0.25 -0.34 -0.04 2.39 2.32 3h7bB1 GLN 2 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3h7bB1 GLN 2 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3h7bB1 ARG 3 H 0.27 0.58 0.33 -0.55 8.46 9.08 3h7bB1 ARG 3 HA 0.10 0.14 0.97 -0.75 4.34 4.79 3h7bB1 ARG 3 HB2 0.17 -0.13 0.05 -0.04 1.90 1.96 3h7bB1 ARG 3 HB3 0.10 0.17 0.10 -0.04 1.80 2.13 3h7bB1 ARG 3 HG2 0.07 0.06 -0.13 -0.04 1.67 1.63 3h7bB1 ARG 3 HG3 0.10 -0.11 -0.35 -0.04 1.67 1.27 3h7bB1 ARG 3 HD2 0.08 -0.03 -0.20 -0.04 3.22 3.03 3h7bB1 ARG 3 HD3 0.05 0.01 -0.06 -0.04 3.22 3.18 3h7bB1 THR 4 H 0.07 0.11 0.13 -0.55 8.28 8.04 3h7bB1 THR 4 HA 0.00 0.03 0.32 -0.75 4.39 3.99 3h7bB1 THR 4 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 3h7bB1 THR 4 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 3h7bB1 PRO 5 HA 0.11 0.22 0.55 -0.51 4.44 4.82 3h7bB1 PRO 5 HB2 -0.12 0.05 -0.11 -0.04 2.28 2.06 3h7bB1 PRO 5 HB3 -0.32 -0.02 -0.01 -0.04 2.02 1.64 3h7bB1 PRO 5 HG2 -0.14 0.00 -0.03 -0.04 2.03 1.82 3h7bB1 PRO 5 HG3 -0.40 0.02 -0.06 -0.04 2.03 1.55 3h7bB1 PRO 5 HD2 -0.12 0.02 0.11 -0.04 3.68 3.65 3h7bB1 PRO 5 HD3 -0.71 0.14 0.12 -0.04 3.65 3.16 3h7bB1 LYS 6 H 0.06 0.62 0.35 -0.55 8.42 8.90 3h7bB1 LYS 6 HA 0.02 0.09 0.69 -0.75 4.32 4.37 3h7bB1 LYS 6 HB2 0.02 -0.06 0.06 -0.04 1.87 1.86 3h7bB1 LYS 6 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 3h7bB1 LYS 6 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 3h7bB1 LYS 6 HG3 0.04 0.12 0.03 -0.04 1.46 1.60 3h7bB1 LYS 6 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 3h7bB1 LYS 6 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 3h7bB1 LYS 6 HE2 0.04 0.11 -0.07 -0.04 2.99 3.02 3h7bB1 LYS 6 HE3 0.03 -0.08 -0.18 -0.04 2.99 2.72 3h7bB1 ILE 7 H 0.04 0.23 0.11 -0.55 8.25 8.08 3h7bB1 ILE 7 HA 0.05 0.34 1.00 -0.75 4.18 4.81 3h7bB1 ILE 7 HB 0.04 -0.04 0.03 -0.04 1.89 1.88 3h7bB1 ILE 7 HG12 -0.03 -0.00 -0.19 -0.04 1.49 1.22 3h7bB1 ILE 7 HG13 -0.01 -0.00 -0.73 -0.04 1.21 0.43 3h7bB1 ILE 7 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 3h7bB1 ILE 7 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3h7bB1 GLN 8 H 0.21 0.56 0.24 -0.55 8.47 8.93 3h7bB1 GLN 8 HA 0.18 0.18 0.75 -0.75 4.36 4.71 3h7bB1 GLN 8 HB2 0.40 -0.06 0.06 -0.04 2.15 2.52 3h7bB1 GLN 8 HB3 0.21 0.02 0.01 -0.04 2.02 2.23 3h7bB1 GLN 8 HG2 0.12 0.12 -0.10 -0.04 2.40 2.50 3h7bB1 GLN 8 HG3 0.19 -0.02 -0.23 -0.04 2.39 2.30 3h7bB1 GLN 8 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.90 3h7bB1 GLN 8 HE22 0.17 -0.01 -0.11 -0.04 7.69 7.70 3h7bB1 VAL 9 H 0.25 0.21 0.11 -0.55 8.24 8.27 3h7bB1 VAL 9 HA 0.10 0.39 1.07 -0.75 4.13 4.94 3h7bB1 VAL 9 HB 0.09 -0.01 -0.01 -0.04 2.12 2.15 3h7bB1 VAL 9 HG13 0.20 0.01 -0.17 -0.04 0.97 0.97 3h7bB1 VAL 9 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 3h7bB1 TYR 10 H -0.24 0.64 0.35 -0.55 8.29 8.49 3h7bB1 TYR 10 HA 0.47 0.09 0.67 -0.75 4.56 5.03 3h7bB1 TYR 10 HB2 0.17 0.10 0.06 -0.04 3.06 3.35 3h7bB1 TYR 10 HB3 0.18 0.09 -0.11 -0.04 2.98 3.10 3h7bB1 TYR 10 HD2 0.08 0.09 -0.52 -0.04 7.15 6.76 3h7bB1 TYR 10 HE2 0.06 -0.01 -0.14 -0.04 6.85 6.71 3h7bB1 SER 11 H 0.49 0.15 0.15 -0.55 8.46 8.71 3h7bB1 SER 11 HA -0.07 0.22 1.09 -0.75 4.49 4.99 3h7bB1 SER 11 HB2 0.27 -0.04 0.17 -0.04 3.95 4.31 3h7bB1 SER 11 HB3 0.20 -0.10 0.07 -0.04 3.93 4.06 3h7bB1 ARG 12 H 0.10 0.38 0.30 -0.55 8.46 8.69 3h7bB1 ARG 12 HA 0.01 0.07 0.45 -0.75 4.34 4.11 3h7bB1 ARG 12 HB2 -0.08 -0.01 0.06 -0.04 1.90 1.83 3h7bB1 ARG 12 HB3 0.02 -0.12 0.19 -0.04 1.80 1.85 3h7bB1 ARG 12 HG2 -0.91 0.04 -0.33 -0.04 1.67 0.44 3h7bB1 ARG 12 HG3 -0.28 0.00 -0.02 -0.04 1.67 1.33 3h7bB1 ARG 12 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.07 3h7bB1 ARG 12 HD3 -0.23 0.01 -0.06 -0.04 3.22 2.89 3h7bB1 HIS 13 H 0.12 0.00 0.02 -0.55 8.41 8.01 3h7bB1 HIS 13 HA 0.08 0.19 0.75 -0.75 4.63 4.89 3h7bB1 HIS 13 HB2 0.08 -0.00 -0.01 -0.04 3.26 3.29 3h7bB1 HIS 13 HB3 0.06 0.09 0.05 -0.04 3.20 3.36 3h7bB1 HIS 13 HD2 0.13 -0.08 0.04 -0.04 6.97 7.01 3h7bB1 HIS 13 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 3h7bB1 PRO 14 HA 0.16 0.01 0.48 -0.51 4.44 4.58 3h7bB1 PRO 14 HB2 0.09 0.01 0.01 -0.04 2.28 2.35 3h7bB1 PRO 14 HB3 0.09 0.05 0.05 -0.04 2.02 2.17 3h7bB1 PRO 14 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 3h7bB1 PRO 14 HG3 0.09 0.05 0.05 -0.04 2.03 2.18 3h7bB1 PRO 14 HD2 0.17 0.07 0.17 -0.04 3.68 4.06 3h7bB1 PRO 14 HD3 0.12 0.17 0.15 -0.04 3.65 4.04 3h7bB1 ALA 15 H 0.21 0.08 0.15 -0.55 8.40 8.30 3h7bB1 ALA 15 HA 0.18 0.09 0.37 -0.75 4.34 4.22 3h7bB1 ALA 15 HB3 0.45 -0.01 0.08 -0.04 1.41 1.89 3h7bB1 GLU 16 H 0.05 0.33 0.14 -0.55 8.60 8.57 3h7bB1 GLU 16 HA 0.04 0.09 0.76 -0.75 4.29 4.44 3h7bB1 GLU 16 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 3h7bB1 GLU 16 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 3h7bB1 GLU 16 HG2 0.04 0.03 -0.18 -0.04 2.34 2.18 3h7bB1 GLU 16 HG3 0.05 0.18 -0.44 -0.04 2.34 2.09 3h7bB1 ASN 17 H 0.03 0.11 0.01 -0.55 8.53 8.14 3h7bB1 ASN 17 HA 0.02 0.19 0.28 -0.75 4.76 4.50 3h7bB1 ASN 17 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 3h7bB1 ASN 17 HB3 0.03 -0.03 0.03 -0.04 2.79 2.77 3h7bB1 ASN 17 HD21 0.04 0.07 -0.07 -0.04 7.03 7.02 3h7bB1 ASN 17 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 3h7bB1 GLY 18 H -0.02 0.63 0.26 -0.55 8.43 8.75 3h7bB1 GLY 18 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 3h7bB1 GLY 18 HA3 -0.01 0.07 0.40 -0.51 4.01 3.96 3h7bB1 LYS 19 H -0.05 0.47 -0.22 -0.55 8.42 8.07 3h7bB1 LYS 19 HA -0.05 0.11 1.01 -0.75 4.32 4.63 3h7bB1 LYS 19 HB2 -0.03 0.05 0.06 -0.04 1.87 1.90 3h7bB1 LYS 19 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 3h7bB1 LYS 19 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 3h7bB1 LYS 19 HG3 -0.02 0.11 -0.27 -0.04 1.46 1.24 3h7bB1 LYS 19 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 3h7bB1 LYS 19 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 3h7bB1 LYS 19 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 3h7bB1 LYS 19 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.86 3h7bB1 SER 20 H -0.06 0.08 0.18 -0.55 8.46 8.11 3h7bB1 SER 20 HA -0.15 0.08 0.18 -0.75 4.49 3.85 3h7bB1 SER 20 HB2 -0.09 -0.00 0.06 -0.04 3.95 3.88 3h7bB1 SER 20 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.89 3h7bB1 ASN 21 H -0.16 0.41 0.42 -0.55 8.53 8.65 3h7bB1 ASN 21 HA 0.21 0.08 0.71 -0.75 4.76 5.00 3h7bB1 ASN 21 HB2 -0.17 0.21 -0.24 -0.04 2.88 2.63 3h7bB1 ASN 21 HB3 -0.28 -0.03 0.02 -0.04 2.79 2.45 3h7bB1 ASN 21 HD21 0.22 0.39 -0.23 -0.04 7.03 7.37 3h7bB1 ASN 21 HD22 0.05 -0.01 -0.10 -0.04 7.74 7.63 3h7bB1 PHE 22 H 0.34 0.19 0.30 -0.55 8.34 8.61 3h7bB1 PHE 22 HA 0.13 0.25 0.93 -0.75 4.62 5.18 3h7bB1 PHE 22 HB2 0.00 -0.10 0.07 -0.04 3.15 3.09 3h7bB1 PHE 22 HB3 -0.01 0.06 -0.17 -0.04 3.06 2.90 3h7bB1 PHE 22 HD2 0.15 -0.05 -0.26 -0.04 7.28 7.07 3h7bB1 PHE 22 HE2 0.13 0.01 -0.09 -0.04 7.38 7.39 3h7bB1 PHE 22 HZ 0.06 0.01 -0.04 -0.04 7.32 7.30 3h7bB1 LEU 23 H -0.16 0.71 0.30 -0.55 8.37 8.67 3h7bB1 LEU 23 HA -0.64 0.12 0.77 -0.75 4.35 3.84 3h7bB1 LEU 23 HB2 -2.22 -0.04 -0.03 -0.04 1.64 -0.69 3h7bB1 LEU 23 HB3 -0.68 0.01 0.11 -0.04 1.64 1.04 3h7bB1 LEU 23 HG -0.50 0.08 -0.31 -0.04 1.64 0.87 3h7bB1 LEU 23 HD13 -1.23 0.00 -0.13 -0.04 0.93 -0.47 3h7bB1 LEU 23 HD23 -0.56 -0.02 -0.10 -0.04 0.89 0.18 3h7bB1 ASN 24 H -0.45 0.80 0.41 -0.55 8.53 8.75 3h7bB1 ASN 24 HA -0.10 0.25 0.99 -0.75 4.76 5.15 3h7bB1 ASN 24 HB2 -1.32 0.08 0.03 -0.04 2.88 1.63 3h7bB1 ASN 24 HB3 -0.56 -0.03 -0.10 -0.04 2.79 2.06 3h7bB1 ASN 24 HD21 -0.11 -0.05 -0.17 -0.04 7.03 6.66 3h7bB1 ASN 24 HD22 -0.28 0.06 -0.29 -0.04 7.74 7.19 3h7bB1 CYS 25 H 0.05 0.80 0.29 -0.55 8.50 9.09 3h7bB1 CYS 25 HA 0.05 0.29 0.82 -0.75 4.58 4.98 3h7bB1 CYS 25 HB2 -0.01 -0.02 -0.00 -0.04 2.97 2.89 3h7bB1 CYS 25 HB3 0.08 -0.06 0.14 -0.04 2.97 3.09 3h7bB1 TYR 26 H 0.37 0.62 0.20 -0.55 8.29 8.92 3h7bB1 TYR 26 HA 0.23 0.15 1.01 -0.75 4.56 5.19 3h7bB1 TYR 26 HB2 0.38 -0.02 0.04 -0.04 3.06 3.41 3h7bB1 TYR 26 HB3 0.32 -0.06 0.18 -0.04 2.98 3.38 3h7bB1 TYR 26 HD2 0.16 0.00 -0.07 -0.04 7.15 7.20 3h7bB1 TYR 26 HE2 0.10 -0.03 -0.17 -0.04 6.85 6.71 3h7bB1 VAL 27 H 0.18 0.57 0.36 -0.55 8.24 8.79 3h7bB1 VAL 27 HA -0.02 0.38 1.12 -0.75 4.13 4.85 3h7bB1 VAL 27 HB -0.11 0.01 0.00 -0.04 2.12 1.98 3h7bB1 VAL 27 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.71 3h7bB1 VAL 27 HG23 0.17 -0.02 0.02 -0.04 0.95 1.08 3h7bB1 SER 28 H 0.04 0.57 0.32 -0.55 8.46 8.84 3h7bB1 SER 28 HA 0.14 0.30 1.03 -0.75 4.49 5.21 3h7bB1 SER 28 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.85 3h7bB1 SER 28 HB3 -0.68 0.01 -0.34 -0.04 3.93 2.88 3h7bB1 GLY 29 H 0.04 0.20 0.07 -0.55 8.43 8.18 3h7bB1 GLY 29 HA2 0.04 -0.07 0.26 -0.51 4.01 3.72 3h7bB1 GLY 29 HA3 0.06 0.08 0.51 -0.51 4.01 4.15 3h7bB1 PHE 30 H -0.17 0.23 -0.20 -0.55 8.34 7.64 3h7bB1 PHE 30 HA 0.02 0.33 0.50 -0.75 4.62 4.71 3h7bB1 PHE 30 HB2 -0.46 0.11 -0.05 -0.04 3.15 2.71 3h7bB1 PHE 30 HB3 -0.20 -0.05 -0.30 -0.04 3.06 2.47 3h7bB1 PHE 30 HD2 0.07 0.11 -0.29 -0.04 7.28 7.13 3h7bB1 PHE 30 HE2 0.01 0.09 -0.25 -0.04 7.38 7.19 3h7bB1 PHE 30 HZ 0.07 -0.01 -0.23 -0.04 7.32 7.11 3h7bB1 HIS 31 H 0.37 0.56 0.30 -0.55 8.41 9.10 3h7bB1 HIS 31 HA 0.46 0.03 0.33 -0.75 4.63 4.70 3h7bB1 HIS 31 HB2 0.09 -0.02 -0.31 -0.04 3.26 2.98 3h7bB1 HIS 31 HB3 0.14 -0.02 -0.14 -0.04 3.20 3.14 3h7bB1 HIS 31 HD2 -0.26 0.11 -0.20 -0.04 6.97 6.58 3h7bB1 HIS 31 HE1 0.06 -0.04 0.01 -0.04 7.75 7.74 3h7bB1 PRO 32 HA -0.08 0.09 0.31 -0.51 4.44 4.25 3h7bB1 PRO 32 HB2 0.02 -0.13 0.14 -0.04 2.28 2.27 3h7bB1 PRO 32 HB3 0.13 0.09 0.15 -0.04 2.02 2.35 3h7bB1 PRO 32 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 3h7bB1 PRO 32 HG3 0.02 0.07 0.12 -0.04 2.03 2.20 3h7bB1 PRO 32 HD2 0.12 0.08 0.64 -0.04 3.68 4.48 3h7bB1 PRO 32 HD3 0.18 0.27 0.17 -0.04 3.65 4.24 3h7bB1 SER 33 H -0.15 0.12 0.11 -0.55 8.46 8.00 3h7bB1 SER 33 HA -0.08 0.17 0.15 -0.75 4.49 3.97 3h7bB1 SER 33 HB2 -0.59 0.02 0.07 -0.04 3.95 3.40 3h7bB1 SER 33 HB3 -2.02 0.03 0.04 -0.04 3.93 1.94 3h7bB1 ASP 34 H -0.04 -0.01 -0.21 -0.55 8.40 7.59 3h7bB1 ASP 34 HA -0.04 0.06 0.46 -0.75 4.63 4.35 3h7bB1 ASP 34 HB2 -0.08 -0.04 0.08 -0.04 2.71 2.63 3h7bB1 ASP 34 HB3 -0.07 0.04 -0.08 -0.04 2.70 2.55 3h7bB1 ILE 35 H -0.04 0.26 0.25 -0.55 8.25 8.17 3h7bB1 ILE 35 HA -0.04 0.16 0.73 -0.75 4.18 4.28 3h7bB1 ILE 35 HB -0.24 0.07 -0.34 -0.04 1.89 1.34 3h7bB1 ILE 35 HG12 -0.28 -0.00 -0.17 -0.04 1.49 1.00 3h7bB1 ILE 35 HG13 -0.16 0.10 0.06 -0.04 1.21 1.17 3h7bB1 ILE 35 HG23 -0.17 -0.00 -0.09 -0.04 0.93 0.63 3h7bB1 ILE 35 HD13 -0.94 -0.02 -0.13 -0.04 0.88 -0.25 3h7bB1 GLU 36 H -0.10 0.66 0.27 -0.55 8.60 8.89 3h7bB1 GLU 36 HA -0.11 0.16 0.93 -0.75 4.29 4.52 3h7bB1 GLU 36 HB2 -0.07 0.00 -0.01 -0.04 2.09 1.98 3h7bB1 GLU 36 HB3 -0.08 -0.08 0.17 -0.04 1.99 1.96 3h7bB1 GLU 36 HG2 -0.09 0.01 -0.22 -0.04 2.34 1.99 3h7bB1 GLU 36 HG3 -0.07 0.04 -0.01 -0.04 2.34 2.26 3h7bB1 VAL 37 H -0.32 0.23 0.10 -0.55 8.24 7.70 3h7bB1 VAL 37 HA -0.30 0.31 0.97 -0.75 4.13 4.36 3h7bB1 VAL 37 HB -2.03 -0.02 0.04 -0.04 2.12 0.07 3h7bB1 VAL 37 HG13 -0.42 -0.01 -0.16 -0.04 0.97 0.34 3h7bB1 VAL 37 HG23 -0.45 -0.01 -0.25 -0.04 0.95 0.20 3h7bB1 ASP 38 H -0.16 0.65 0.25 -0.55 8.40 8.59 3h7bB1 ASP 38 HA -0.09 0.21 0.88 -0.75 4.63 4.88 3h7bB1 ASP 38 HB2 -0.06 -0.03 -0.00 -0.04 2.71 2.58 3h7bB1 ASP 38 HB3 -0.04 0.03 -0.04 -0.04 2.70 2.60 3h7bB1 LEU 39 H -0.03 0.22 0.13 -0.55 8.37 8.14 3h7bB1 LEU 39 HA -0.03 0.27 0.98 -0.75 4.35 4.81 3h7bB1 LEU 39 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 3h7bB1 LEU 39 HB3 -0.05 0.03 0.01 -0.04 1.64 1.58 3h7bB1 LEU 39 HG -0.01 -0.05 -0.22 -0.04 1.64 1.32 3h7bB1 LEU 39 HD13 -0.04 0.01 -0.25 -0.04 0.93 0.61 3h7bB1 LEU 39 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 3h7bB1 LEU 40 H 0.02 0.68 0.29 -0.55 8.37 8.81 3h7bB1 LEU 40 HA -0.00 0.33 0.74 -0.75 4.35 4.66 3h7bB1 LEU 40 HB2 0.01 -0.10 -0.15 -0.04 1.64 1.36 3h7bB1 LEU 40 HB3 -0.01 -0.07 -0.34 -0.04 1.64 1.18 3h7bB1 LEU 40 HG -0.01 0.02 -0.44 -0.04 1.64 1.17 3h7bB1 LEU 40 HD13 -0.01 0.01 -0.27 -0.04 0.93 0.63 3h7bB1 LEU 40 HD23 -0.02 0.03 -0.53 -0.04 0.89 0.33 3h7bB1 LYS 41 H -0.02 0.74 0.16 -0.55 8.42 8.75 3h7bB1 LYS 41 HA -0.37 0.23 0.90 -0.75 4.32 4.33 3h7bB1 LYS 41 HB2 0.08 0.00 -0.04 -0.04 1.87 1.87 3h7bB1 LYS 41 HB3 -0.02 0.05 0.09 -0.04 1.79 1.87 3h7bB1 LYS 41 HG2 -0.17 0.02 -0.22 -0.04 1.46 1.05 3h7bB1 LYS 41 HG3 -0.45 -0.02 -0.02 -0.04 1.46 0.93 3h7bB1 LYS 41 HD2 0.10 0.00 -0.04 -0.04 1.69 1.72 3h7bB1 LYS 41 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3h7bB1 LYS 41 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3h7bB1 LYS 41 HE3 0.13 -0.02 -0.04 -0.04 2.99 3.02 3h7bB1 ASN 42 H -0.24 0.67 0.24 -0.55 8.53 8.65 3h7bB1 ASN 42 HA -0.07 0.04 0.33 -0.75 4.76 4.31 3h7bB1 ASN 42 HB2 -0.06 0.09 -0.02 -0.04 2.88 2.85 3h7bB1 ASN 42 HB3 -0.04 0.03 0.22 -0.04 2.79 2.96 3h7bB1 ASN 42 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.86 3h7bB1 ASN 42 HD22 -0.06 0.06 -0.10 -0.04 7.74 7.60 3h7bB1 GLY 43 H -0.04 0.04 -0.54 -0.55 8.43 7.34 3h7bB1 GLY 43 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.60 3h7bB1 GLY 43 HA3 -0.02 0.15 0.28 -0.51 4.01 3.91 3h7bB1 GLU 44 H -0.03 0.50 -0.29 -0.55 8.60 8.23 3h7bB1 GLU 44 HA -0.01 0.19 0.97 -0.75 4.29 4.69 3h7bB1 GLU 44 HB2 -0.01 0.02 -0.06 -0.04 2.09 2.00 3h7bB1 GLU 44 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 3h7bB1 GLU 44 HG2 -0.02 0.07 -0.14 -0.04 2.34 2.21 3h7bB1 GLU 44 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 3h7bB1 ARG 45 H -0.01 0.12 0.10 -0.55 8.46 8.12 3h7bB1 ARG 45 HA -0.01 0.13 0.30 -0.75 4.34 4.00 3h7bB1 ARG 45 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 3h7bB1 ARG 45 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.77 3h7bB1 ARG 45 HG2 -0.01 0.16 -0.25 -0.04 1.67 1.53 3h7bB1 ARG 45 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 3h7bB1 ARG 45 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 3h7bB1 ARG 45 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.10 3h7bB1 ILE 46 H -0.00 0.83 0.35 -0.55 8.25 8.88 3h7bB1 ILE 46 HA 0.01 0.06 0.75 -0.75 4.18 4.24 3h7bB1 ILE 46 HB -0.00 -0.02 0.02 -0.04 1.89 1.84 3h7bB1 ILE 46 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.40 3h7bB1 ILE 46 HG13 0.03 0.07 -0.27 -0.04 1.21 1.00 3h7bB1 ILE 46 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 3h7bB1 ILE 46 HD13 0.09 -0.01 -0.24 -0.04 0.88 0.67 3h7bB1 GLU 47 H 0.00 0.12 0.15 -0.55 8.60 8.32 3h7bB1 GLU 47 HA 0.00 0.13 0.46 -0.75 4.29 4.13 3h7bB1 GLU 47 HB2 0.00 -0.04 0.12 -0.04 2.09 2.12 3h7bB1 GLU 47 HB3 -0.00 0.01 0.01 -0.04 1.99 1.98 3h7bB1 GLU 47 HG2 0.00 0.03 0.10 -0.04 2.34 2.43 3h7bB1 GLU 47 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 3h7bB1 LYS 48 H -0.01 0.06 -0.08 -0.55 8.42 7.84 3h7bB1 LYS 48 HA -0.01 0.19 0.58 -0.75 4.32 4.31 3h7bB1 LYS 48 HB2 -0.01 -0.04 0.21 -0.04 1.87 1.99 3h7bB1 LYS 48 HB3 -0.02 0.01 0.18 -0.04 1.79 1.92 3h7bB1 LYS 48 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 3h7bB1 LYS 48 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 3h7bB1 LYS 48 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 3h7bB1 LYS 48 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 3h7bB1 LYS 48 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 3h7bB1 LYS 48 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.94 3h7bB1 VAL 49 H -0.01 0.44 0.09 -0.55 8.24 8.21 3h7bB1 VAL 49 HA -0.07 0.23 1.07 -0.75 4.13 4.60 3h7bB1 VAL 49 HB 0.04 0.05 0.07 -0.04 2.12 2.24 3h7bB1 VAL 49 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.90 3h7bB1 VAL 49 HG23 -0.01 -0.05 -0.26 -0.04 0.95 0.59 3h7bB1 GLU 50 H -0.37 0.58 0.40 -0.55 8.60 8.66 3h7bB1 GLU 50 HA -0.22 0.19 0.97 -0.75 4.29 4.48 3h7bB1 GLU 50 HB2 -1.04 -0.01 0.09 -0.04 2.09 1.09 3h7bB1 GLU 50 HB3 -0.41 0.02 0.15 -0.04 1.99 1.71 3h7bB1 GLU 50 HG2 -0.14 0.03 -0.00 -0.04 2.34 2.18 3h7bB1 GLU 50 HG3 -0.16 -0.04 -0.25 -0.04 2.34 1.85 3h7bB1 HIS 51 H -0.49 0.27 0.28 -0.55 8.41 7.93 3h7bB1 HIS 51 HA -0.27 0.25 0.89 -0.75 4.63 4.75 3h7bB1 HIS 51 HB2 -0.80 -0.01 0.09 -0.04 3.26 2.49 3h7bB1 HIS 51 HB3 -1.35 -0.01 -0.03 -0.04 3.20 1.76 3h7bB1 HIS 51 HD2 -0.14 0.02 -0.04 -0.04 6.97 6.76 3h7bB1 HIS 51 HE1 -0.05 -0.07 0.03 -0.04 7.75 7.61 3h7bB1 SER 52 H 0.15 0.47 0.32 -0.55 8.46 8.85 3h7bB1 SER 52 HA 0.07 0.09 0.68 -0.75 4.49 4.57 3h7bB1 SER 52 HB2 0.10 0.02 0.18 -0.04 3.95 4.21 3h7bB1 SER 52 HB3 0.14 0.01 0.18 -0.04 3.93 4.22 3h7bB1 ASP 53 H 0.04 0.10 0.18 -0.55 8.40 8.17 3h7bB1 ASP 53 HA 0.05 0.10 0.61 -0.75 4.63 4.63 3h7bB1 ASP 53 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 3h7bB1 ASP 53 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3h7bB1 LEU 54 H 0.06 0.08 0.19 -0.55 8.37 8.16 3h7bB1 LEU 54 HA 0.01 0.13 0.48 -0.75 4.35 4.21 3h7bB1 LEU 54 HB2 0.01 0.01 0.17 -0.04 1.64 1.79 3h7bB1 LEU 54 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 3h7bB1 LEU 54 HG 0.13 0.07 -0.11 -0.04 1.64 1.69 3h7bB1 LEU 54 HD13 -0.12 0.02 0.03 -0.04 0.93 0.81 3h7bB1 LEU 54 HD23 -0.34 -0.02 -0.01 -0.04 0.89 0.48 3h7bB1 SER 55 H -0.24 0.38 0.39 -0.55 8.46 8.45 3h7bB1 SER 55 HA -0.12 0.13 0.61 -0.75 4.49 4.35 3h7bB1 SER 55 HB2 -0.18 0.07 -0.02 -0.04 3.95 3.79 3h7bB1 SER 55 HB3 -0.66 -0.02 0.04 -0.04 3.93 3.25 3h7bB1 PHE 56 H -0.52 0.28 0.21 -0.55 8.34 7.75 3h7bB1 PHE 56 HA -0.15 0.13 0.96 -0.75 4.62 4.80 3h7bB1 PHE 56 HB2 -0.22 0.02 -0.32 -0.04 3.15 2.59 3h7bB1 PHE 56 HB3 -0.38 0.03 -0.37 -0.04 3.06 2.31 3h7bB1 PHE 56 HD2 0.03 0.12 -0.27 -0.04 7.28 7.12 3h7bB1 PHE 56 HE2 0.09 -0.00 -0.06 -0.04 7.38 7.37 3h7bB1 PHE 56 HZ 0.25 -0.02 -0.03 -0.04 7.32 7.48 3h7bB1 SER 57 H 0.17 0.53 0.11 -0.55 8.46 8.73 3h7bB1 SER 57 HA 0.10 0.16 0.34 -0.75 4.49 4.34 3h7bB1 SER 57 HB2 0.05 -0.09 0.03 -0.04 3.95 3.90 3h7bB1 SER 57 HB3 0.02 -0.09 0.14 -0.04 3.93 3.95 3h7bB1 LYS 58 H -0.06 0.15 0.15 -0.55 8.42 8.11 3h7bB1 LYS 58 HA -0.28 0.15 0.44 -0.75 4.32 3.88 3h7bB1 LYS 58 HB2 -0.10 0.02 0.15 -0.04 1.87 1.90 3h7bB1 LYS 58 HB3 -0.10 -0.03 0.12 -0.04 1.79 1.74 3h7bB1 LYS 58 HG2 -0.10 0.01 0.02 -0.04 1.46 1.35 3h7bB1 LYS 58 HG3 -0.15 0.02 -0.08 -0.04 1.46 1.21 3h7bB1 LYS 58 HD2 -0.29 0.03 0.13 -0.04 1.69 1.52 3h7bB1 LYS 58 HD3 -0.16 -0.00 0.06 -0.04 1.68 1.54 3h7bB1 LYS 58 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.88 3h7bB1 LYS 58 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.86 3h7bB1 ASP 59 H -0.10 0.02 -0.17 -0.55 8.40 7.60 3h7bB1 ASP 59 HA -0.18 0.24 0.69 -0.75 4.63 4.61 3h7bB1 ASP 59 HB2 0.00 0.07 0.12 -0.04 2.71 2.86 3h7bB1 ASP 59 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 3h7bB1 TRP 60 H -0.16 0.29 -0.57 -0.55 7.97 6.97 3h7bB1 TRP 60 HA -0.18 0.11 0.14 -0.75 4.62 3.94 3h7bB1 TRP 60 HB2 -0.21 0.21 0.09 -0.04 3.23 3.28 3h7bB1 TRP 60 HB3 -0.32 -0.05 0.07 -0.04 3.23 2.90 3h7bB1 TRP 60 HD1 -0.10 0.06 -0.18 -0.04 7.22 6.96 3h7bB1 TRP 60 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.05 3h7bB1 TRP 60 HE3 -0.77 -0.01 -0.03 -0.04 7.59 6.74 3h7bB1 TRP 60 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.35 3h7bB1 TRP 60 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 3h7bB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.14 3h7bB1 SER 61 H 0.02 -0.12 -0.39 -0.55 8.46 7.42 3h7bB1 SER 61 HA -0.01 0.26 0.23 -0.75 4.49 4.22 3h7bB1 SER 61 HB2 0.02 0.06 -0.48 -0.04 3.95 3.51 3h7bB1 SER 61 HB3 0.05 0.08 -0.20 -0.04 3.93 3.81 3h7bB1 PHE 62 H -0.31 0.71 0.28 -0.55 8.34 8.46 3h7bB1 PHE 62 HA -0.13 0.17 0.58 -0.75 4.62 4.48 3h7bB1 PHE 62 HB2 -1.50 0.01 0.02 -0.04 3.15 1.63 3h7bB1 PHE 62 HB3 -0.50 0.04 0.05 -0.04 3.06 2.60 3h7bB1 PHE 62 HD2 -0.19 0.16 -0.12 -0.04 7.28 7.08 3h7bB1 PHE 62 HE2 -0.47 -0.07 -0.06 -0.04 7.38 6.74 3h7bB1 PHE 62 HZ -0.17 -0.04 -0.02 -0.04 7.32 7.06 3h7bB1 TYR 63 H -0.22 0.59 0.37 -0.55 8.29 8.49 3h7bB1 TYR 63 HA 0.07 0.30 0.77 -0.75 4.56 4.94 3h7bB1 TYR 63 HB2 0.05 0.05 0.07 -0.04 3.06 3.18 3h7bB1 TYR 63 HB3 -0.00 -0.10 0.03 -0.04 2.98 2.87 3h7bB1 TYR 63 HD2 0.18 -0.02 -0.28 -0.04 7.15 6.99 3h7bB1 TYR 63 HE2 0.04 0.03 -0.24 -0.04 6.85 6.65 3h7bB1 LEU 64 H 0.35 0.71 0.34 -0.55 8.37 9.22 3h7bB1 LEU 64 HA 0.25 0.10 0.70 -0.75 4.35 4.64 3h7bB1 LEU 64 HB2 0.41 -0.02 0.02 -0.04 1.64 2.01 3h7bB1 LEU 64 HB3 0.15 0.02 -0.10 -0.04 1.64 1.67 3h7bB1 LEU 64 HG 0.31 -0.02 -0.39 -0.04 1.64 1.49 3h7bB1 LEU 64 HD13 0.17 0.00 -0.07 -0.04 0.93 1.00 3h7bB1 LEU 64 HD23 0.08 0.02 -0.08 -0.04 0.89 0.87 3h7bB1 LEU 65 H 0.27 0.12 0.18 -0.55 8.37 8.39 3h7bB1 LEU 65 HA 0.44 0.22 1.04 -0.75 4.35 5.29 3h7bB1 LEU 65 HB2 0.25 0.01 0.06 -0.04 1.64 1.92 3h7bB1 LEU 65 HB3 0.21 -0.10 0.15 -0.04 1.64 1.86 3h7bB1 LEU 65 HG 0.22 0.06 -0.38 -0.04 1.64 1.50 3h7bB1 LEU 65 HD13 0.14 0.02 -0.12 -0.04 0.93 0.92 3h7bB1 LEU 65 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 3h7bB1 TYR 66 H 0.41 0.74 0.32 -0.55 8.29 9.21 3h7bB1 TYR 66 HA 0.13 0.27 1.10 -0.75 4.56 5.31 3h7bB1 TYR 66 HB2 0.04 -0.01 0.14 -0.04 3.06 3.19 3h7bB1 TYR 66 HB3 0.00 0.01 -0.02 -0.04 2.98 2.93 3h7bB1 TYR 66 HD2 0.04 0.03 -0.12 -0.04 7.15 7.06 3h7bB1 TYR 66 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.68 3h7bB1 TYR 67 H -0.16 0.71 0.36 -0.55 8.29 8.65 3h7bB1 TYR 67 HA -0.00 0.31 1.00 -0.75 4.56 5.11 3h7bB1 TYR 67 HB2 0.14 -0.02 -0.08 -0.04 3.06 3.05 3h7bB1 TYR 67 HB3 0.01 0.01 -0.35 -0.04 2.98 2.60 3h7bB1 TYR 67 HD2 0.17 -0.01 -0.36 -0.04 7.15 6.91 3h7bB1 TYR 67 HE2 0.02 -0.01 -0.22 -0.04 6.85 6.59 3h7bB1 THR 68 H 0.10 0.53 0.34 -0.55 8.28 8.70 3h7bB1 THR 68 HA 0.04 0.09 0.74 -0.75 4.39 4.51 3h7bB1 THR 68 HB -0.04 -0.00 -0.14 -0.04 4.32 4.09 3h7bB1 THR 68 HG23 -0.13 -0.01 -0.11 -0.04 1.22 0.93 3h7bB1 GLU 69 H -0.17 0.14 0.19 -0.55 8.60 8.21 3h7bB1 GLU 69 HA -0.74 0.22 0.85 -0.75 4.29 3.87 3h7bB1 GLU 69 HB2 -0.19 -0.02 0.21 -0.04 2.09 2.05 3h7bB1 GLU 69 HB3 -0.24 0.01 0.04 -0.04 1.99 1.76 3h7bB1 GLU 69 HG2 -0.49 0.03 0.07 -0.04 2.34 1.91 3h7bB1 GLU 69 HG3 -1.39 -0.03 0.10 -0.04 2.34 0.97 3h7bB1 PHE 70 H -0.04 0.64 0.26 -0.55 8.34 8.65 3h7bB1 PHE 70 HA -0.15 0.09 0.42 -0.75 4.62 4.23 3h7bB1 PHE 70 HB2 -0.26 -0.01 -0.00 -0.04 3.15 2.83 3h7bB1 PHE 70 HB3 -0.29 0.09 -0.35 -0.04 3.06 2.46 3h7bB1 PHE 70 HD2 -0.68 -0.02 -0.33 -0.04 7.28 6.21 3h7bB1 PHE 70 HE2 -0.67 0.02 -0.25 -0.04 7.38 6.44 3h7bB1 PHE 70 HZ -1.13 -0.00 -0.12 -0.04 7.32 6.02 3h7bB1 THR 71 H -0.07 0.20 0.01 -0.55 8.28 7.87 3h7bB1 THR 71 HA -0.37 0.36 0.86 -0.75 4.39 4.48 3h7bB1 THR 71 HB -0.06 -0.05 0.07 -0.04 4.32 4.24 3h7bB1 THR 71 HG23 -0.08 0.04 -0.32 -0.04 1.22 0.82 3h7bB1 PRO 72 HA 0.08 0.02 0.39 -0.51 4.44 4.42 3h7bB1 PRO 72 HB2 0.07 -0.04 -0.24 -0.04 2.28 2.02 3h7bB1 PRO 72 HB3 0.36 0.06 -0.02 -0.04 2.02 2.38 3h7bB1 PRO 72 HG2 -0.13 0.00 -0.00 -0.04 2.03 1.86 3h7bB1 PRO 72 HG3 -0.56 -0.00 -0.04 -0.04 2.03 1.38 3h7bB1 PRO 72 HD2 -0.40 0.53 0.22 -0.04 3.68 4.00 3h7bB1 PRO 72 HD3 -1.43 0.13 -0.16 -0.04 3.65 2.14 3h7bB1 THR 73 H 0.25 0.20 0.21 -0.55 8.28 8.39 3h7bB1 THR 73 HA 0.07 0.14 0.63 -0.75 4.39 4.47 3h7bB1 THR 73 HB 0.06 -0.07 0.21 -0.04 4.32 4.48 3h7bB1 THR 73 HG23 0.06 0.07 -0.04 -0.04 1.22 1.26 3h7bB1 GLU 74 H 0.06 0.15 0.14 -0.55 8.60 8.40 3h7bB1 GLU 74 HA 0.06 0.13 0.51 -0.75 4.29 4.24 3h7bB1 GLU 74 HB2 0.03 -0.01 0.14 -0.04 2.09 2.22 3h7bB1 GLU 74 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 3h7bB1 GLU 74 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 3h7bB1 GLU 74 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 3h7bB1 LYS 75 H 0.06 -0.05 -0.13 -0.55 8.42 7.75 3h7bB1 LYS 75 HA 0.04 0.28 0.70 -0.75 4.32 4.59 3h7bB1 LYS 75 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 3h7bB1 LYS 75 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 3h7bB1 LYS 75 HG2 0.02 0.08 -0.13 -0.04 1.46 1.40 3h7bB1 LYS 75 HG3 0.03 -0.09 -0.05 -0.04 1.46 1.31 3h7bB1 LYS 75 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3h7bB1 LYS 75 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3h7bB1 LYS 75 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3h7bB1 LYS 75 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3h7bB1 ASP 76 H 0.11 -0.07 -0.09 -0.55 8.40 7.81 3h7bB1 ASP 76 HA -0.01 0.05 0.43 -0.75 4.63 4.34 3h7bB1 ASP 76 HB2 0.26 -0.06 0.07 -0.04 2.71 2.93 3h7bB1 ASP 76 HB3 -0.21 0.04 -0.06 -0.04 2.70 2.43 3h7bB1 GLU 77 H -0.11 0.08 0.25 -0.55 8.60 8.28 3h7bB1 GLU 77 HA 0.18 0.21 0.84 -0.75 4.29 4.76 3h7bB1 GLU 77 HB2 -0.02 -0.13 0.14 -0.04 2.09 2.03 3h7bB1 GLU 77 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 3h7bB1 GLU 77 HG2 0.04 0.10 -0.05 -0.04 2.34 2.39 3h7bB1 GLU 77 HG3 0.01 0.05 0.08 -0.04 2.34 2.43 3h7bB1 TYR 78 H 0.46 0.25 0.25 -0.55 8.29 8.70 3h7bB1 TYR 78 HA 0.06 0.34 1.08 -0.75 4.56 5.29 3h7bB1 TYR 78 HB2 0.15 -0.04 0.05 -0.04 3.06 3.18 3h7bB1 TYR 78 HB3 -0.16 0.05 0.09 -0.04 2.98 2.92 3h7bB1 TYR 78 HD2 0.18 0.10 -0.10 -0.04 7.15 7.29 3h7bB1 TYR 78 HE2 0.18 -0.01 -0.12 -0.04 6.85 6.85 3h7bB1 ALA 79 H 0.12 0.51 0.35 -0.55 8.40 8.83 3h7bB1 ALA 79 HA 0.13 0.14 0.67 -0.75 4.34 4.54 3h7bB1 ALA 79 HB3 0.05 0.01 -0.19 -0.04 1.41 1.24 3h7bB1 CYS 80 H 0.05 0.67 0.29 -0.55 8.50 8.97 3h7bB1 CYS 80 HA -0.02 0.27 0.93 -0.75 4.58 5.00 3h7bB1 CYS 80 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 3h7bB1 CYS 80 HB3 0.02 -0.02 0.08 -0.04 2.97 3.02 3h7bB1 ARG 81 H -0.06 0.70 0.23 -0.55 8.46 8.78 3h7bB1 ARG 81 HA -0.03 0.34 0.98 -0.75 4.34 4.87 3h7bB1 ARG 81 HB2 -0.02 -0.04 -0.18 -0.04 1.90 1.61 3h7bB1 ARG 81 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.71 3h7bB1 ARG 81 HG2 -0.05 -0.00 -0.41 -0.04 1.67 1.17 3h7bB1 ARG 81 HG3 -0.03 0.03 -0.28 -0.04 1.67 1.35 3h7bB1 ARG 81 HD2 -0.02 0.02 -0.15 -0.04 3.22 3.02 3h7bB1 ARG 81 HD3 -0.02 -0.00 -0.16 -0.04 3.22 2.99 3h7bB1 VAL 82 H -0.05 0.55 0.28 -0.55 8.24 8.47 3h7bB1 VAL 82 HA -0.14 0.36 1.02 -0.75 4.13 4.62 3h7bB1 VAL 82 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 3h7bB1 VAL 82 HG13 -0.16 -0.00 -0.17 -0.04 0.97 0.59 3h7bB1 VAL 82 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 3h7bB1 ASN 83 H -0.10 0.59 0.40 -0.55 8.53 8.87 3h7bB1 ASN 83 HA -0.02 0.18 0.80 -0.75 4.76 4.96 3h7bB1 ASN 83 HB2 -0.04 -0.03 -0.09 -0.04 2.88 2.68 3h7bB1 ASN 83 HB3 -0.05 -0.05 0.00 -0.04 2.79 2.66 3h7bB1 ASN 83 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.93 3h7bB1 ASN 83 HD22 -0.03 -0.05 -0.07 -0.04 7.74 7.54 3h7bB1 HIS 84 H 0.03 0.44 0.20 -0.55 8.41 8.53 3h7bB1 HIS 84 HA -0.08 0.20 0.68 -0.75 4.63 4.68 3h7bB1 HIS 84 HB2 -0.14 0.06 -0.31 -0.04 3.26 2.83 3h7bB1 HIS 84 HB3 -0.05 -0.07 -0.06 -0.04 3.20 2.98 3h7bB1 HIS 84 HD2 -0.17 0.09 0.01 -0.04 6.97 6.85 3h7bB1 HIS 84 HE1 0.16 0.26 -0.06 -0.04 7.75 8.06 3h7bB1 VAL 85 H -0.75 0.25 0.13 -0.55 8.24 7.32 3h7bB1 VAL 85 HA -0.09 0.13 0.54 -0.75 4.13 3.96 3h7bB1 VAL 85 HB -0.05 0.05 0.05 -0.04 2.12 2.12 3h7bB1 VAL 85 HG13 -0.10 -0.00 0.05 -0.04 0.97 0.88 3h7bB1 VAL 85 HG23 -0.23 0.02 0.07 -0.04 0.95 0.77 3h7bB1 THR 86 H 0.32 0.04 -0.32 -0.55 8.28 7.77 3h7bB1 THR 86 HA 0.08 0.16 0.37 -0.75 4.39 4.25 3h7bB1 THR 86 HB 0.11 -0.01 0.01 -0.04 4.32 4.39 3h7bB1 THR 86 HG23 0.24 -0.01 -0.27 -0.04 1.22 1.14 3h7bB1 LEU 87 H 0.06 0.41 -0.49 -0.55 8.37 7.81 3h7bB1 LEU 87 HA 0.03 0.11 0.79 -0.75 4.35 4.53 3h7bB1 LEU 87 HB2 0.03 -0.10 0.09 -0.04 1.64 1.62 3h7bB1 LEU 87 HB3 0.01 0.27 0.04 -0.04 1.64 1.92 3h7bB1 LEU 87 HG 0.06 -0.14 -0.22 -0.04 1.64 1.30 3h7bB1 LEU 87 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3h7bB1 LEU 87 HD23 0.02 0.04 -0.04 -0.04 0.89 0.86 3h7bB1 SER 88 H 0.01 0.13 0.15 -0.55 8.46 8.21 3h7bB1 SER 88 HA 0.00 0.16 0.50 -0.75 4.49 4.41 3h7bB1 SER 88 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 3h7bB1 SER 88 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 3h7bB1 GLN 89 H 0.00 0.13 -0.06 -0.55 8.47 8.00 3h7bB1 GLN 89 HA -0.01 0.16 0.45 -0.75 4.36 4.21 3h7bB1 GLN 89 HB2 0.00 -0.10 -0.03 -0.04 2.15 1.98 3h7bB1 GLN 89 HB3 -0.00 0.11 -0.01 -0.04 2.02 2.07 3h7bB1 GLN 89 HG2 -0.00 -0.01 0.10 -0.04 2.40 2.44 3h7bB1 GLN 89 HG3 -0.00 0.21 0.05 -0.04 2.39 2.61 3h7bB1 GLN 89 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 3h7bB1 GLN 89 HE22 -0.00 0.06 -0.05 -0.04 7.69 7.65 3h7bB1 PRO 90 HA -0.02 0.24 0.65 -0.51 4.44 4.79 3h7bB1 PRO 90 HB2 -0.02 -0.02 -0.16 -0.04 2.28 2.03 3h7bB1 PRO 90 HB3 -0.03 0.01 -0.12 -0.04 2.02 1.84 3h7bB1 PRO 90 HG2 -0.01 0.01 0.03 -0.04 2.03 2.01 3h7bB1 PRO 90 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.99 3h7bB1 PRO 90 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 3h7bB1 PRO 90 HD3 -0.02 0.14 0.04 -0.04 3.65 3.77 3h7bB1 LYS 91 H -0.02 0.58 0.38 -0.55 8.42 8.80 3h7bB1 LYS 91 HA -0.00 0.10 0.75 -0.75 4.32 4.41 3h7bB1 LYS 91 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 3h7bB1 LYS 91 HB3 -0.02 0.01 0.22 -0.04 1.79 1.96 3h7bB1 LYS 91 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.40 3h7bB1 LYS 91 HG3 0.00 -0.03 -0.28 -0.04 1.46 1.11 3h7bB1 LYS 91 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3h7bB1 LYS 91 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3h7bB1 LYS 91 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3h7bB1 LYS 91 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 3h7bB1 ILE 92 H 0.00 0.19 0.15 -0.55 8.25 8.04 3h7bB1 ILE 92 HA 0.00 0.35 1.05 -0.75 4.18 4.83 3h7bB1 ILE 92 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 3h7bB1 ILE 92 HG12 -0.01 -0.01 -0.20 -0.04 1.49 1.24 3h7bB1 ILE 92 HG13 -0.01 -0.01 -0.38 -0.04 1.21 0.77 3h7bB1 ILE 92 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 3h7bB1 ILE 92 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.72 3h7bB1 VAL 93 H 0.03 0.68 0.30 -0.55 8.24 8.69 3h7bB1 VAL 93 HA 0.05 0.18 1.02 -0.75 4.13 4.62 3h7bB1 VAL 93 HB 0.07 -0.07 0.08 -0.04 2.12 2.16 3h7bB1 VAL 93 HG13 0.09 0.04 -0.08 -0.04 0.97 0.98 3h7bB1 VAL 93 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 3h7bB1 LYS 94 H 0.07 0.16 0.11 -0.55 8.42 8.20 3h7bB1 LYS 94 HA 0.13 0.09 0.65 -0.75 4.32 4.43 3h7bB1 LYS 94 HB2 0.06 -0.02 0.04 -0.04 1.87 1.90 3h7bB1 LYS 94 HB3 0.09 0.11 0.05 -0.04 1.79 2.01 3h7bB1 LYS 94 HG2 0.06 -0.01 -0.07 -0.04 1.46 1.40 3h7bB1 LYS 94 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 3h7bB1 LYS 94 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 3h7bB1 LYS 94 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 3h7bB1 LYS 94 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 3h7bB1 LYS 94 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 3h7bB1 TRP 95 H 0.35 0.57 0.22 -0.55 7.97 8.56 3h7bB1 TRP 95 HA 0.08 0.11 0.60 -0.75 4.62 4.65 3h7bB1 TRP 95 HB2 0.07 -0.03 -0.10 -0.04 3.23 3.13 3h7bB1 TRP 95 HB3 0.14 -0.06 0.13 -0.04 3.23 3.40 3h7bB1 TRP 95 HD1 0.10 0.19 -0.25 -0.04 7.22 7.22 3h7bB1 TRP 95 HE1 0.14 -0.08 -0.03 -0.04 10.20 10.19 3h7bB1 TRP 95 HE3 0.35 -0.07 -0.01 -0.04 7.59 7.81 3h7bB1 TRP 95 HZ2 0.21 0.00 -0.01 -0.04 7.44 7.60 3h7bB1 TRP 95 HZ3 0.38 0.07 -0.04 -0.04 7.13 7.50 3h7bB1 TRP 95 HH2 0.18 -0.01 -0.05 -0.04 7.19 7.27 3h7bB1 ASP 96 H 0.01 0.28 0.22 -0.55 8.40 8.36 3h7bB1 ASP 96 HA -0.29 0.15 0.75 -0.75 4.63 4.49 3h7bB1 ASP 96 HB2 -0.04 0.08 0.01 -0.04 2.71 2.73 3h7bB1 ASP 96 HB3 -0.06 -0.09 0.15 -0.04 2.70 2.67 3h7bB1 ARG 97 H -0.65 0.22 0.02 -0.55 8.46 7.49 3h7bB1 ARG 97 HA -0.52 0.08 0.52 -0.75 4.34 3.66 3h7bB1 ARG 97 HB2 -0.20 0.01 0.21 -0.04 1.90 1.88 3h7bB1 ARG 97 HB3 -1.28 -0.01 0.07 -0.04 1.80 0.55 3h7bB1 ARG 97 HG2 -0.48 0.02 0.08 -0.04 1.67 1.25 3h7bB1 ARG 97 HG3 -0.25 0.01 0.09 -0.04 1.67 1.49 3h7bB1 ARG 97 HD2 -0.09 0.01 0.03 -0.04 3.22 3.12 3h7bB1 ARG 97 HD3 -0.07 0.02 0.04 -0.04 3.22 3.16 3h7bB1 ASP 98 H -0.08 0.23 0.18 -0.55 8.40 8.18 3h7bB1 ASP 98 HA -0.02 0.10 0.62 -0.75 4.63 4.58 3h7bB1 ASP 98 HB2 -0.10 -0.12 -0.41 -0.04 2.71 2.04 3h7bB1 ASP 98 HB3 -0.04 0.01 -0.06 -0.04 2.70 2.57 3h7bB1 MET 99 H 0.02 0.17 0.22 -0.55 8.47 8.33 3h7bB1 MET 99 HA 0.03 0.20 0.52 -0.75 4.52 4.52 3h7bB1 MET 99 HB2 0.04 -0.03 0.10 -0.04 2.15 2.22 3h7bB1 MET 99 HB3 0.07 0.03 0.15 -0.04 2.03 2.24 3h7bB1 MET 99 HG2 0.02 0.00 0.07 -0.04 2.63 2.69 3h7bB1 MET 99 HG3 0.01 0.22 -0.06 -0.04 2.56 2.68 3h7bB1 MET 99 HE3 0.02 0.00 0.02 -0.04 2.10 2.10