============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 11 1.000 1.245 -3.301 -4.990 -99.200 -91.000 TYR 14 0.840 4.615 -6.631 -10.034 -99.200 -91.000 TYR 21 0.840 10.966 5.333 -12.418 -99.200 -91.000 TRP 23 1.040 13.721 0.019 -1.549 -99.200 -91.000 TRP6 23 1.020 11.439 -0.364 -1.042 -99.200 -91.000 PHE 26 1.000 24.324 3.193 -3.886 -99.200 -91.000 PHE 53 1.000 -7.185 0.655 -7.886 -99.200 -91.000 TYR 57 0.840 -11.432 1.850 -10.492 -99.200 -91.000 PHE 61 1.000 -5.099 5.444 -6.208 -99.200 -91.000 HIS 69 0.900 3.167 19.651 -3.208 -99.200 -91.000 TYR 76 0.840 1.536 7.331 9.784 -99.200 -91.000 PHE 79 1.000 0.607 6.834 3.538 -99.200 -91.000 PHE 87 1.000 -8.449 1.613 3.509 -99.200 -91.000 TRP 93 1.040 -10.703 -9.184 1.565 -99.200 -91.000 TRP6 93 1.020 -8.687 -9.199 2.861 -99.200 -91.000 PHE 99 1.000 -2.436 0.946 2.543 -99.200 -91.000 PHE 100 1.000 -0.748 -3.570 0.215 -99.200 -91.000 PHE 102 1.000 -2.437 7.582 -2.184 -99.200 -91.000 TRP 125 1.040 5.495 7.806 6.264 -99.200 -91.000 TRP6 125 1.020 5.453 9.551 4.658 -99.200 -91.000 TYR 129 0.840 -4.057 3.909 6.943 -99.200 -91.000 HIS 133 0.900 -5.165 4.083 10.893 -99.200 -91.000 TRP 137 1.040 -12.287 -5.230 7.599 -99.200 -91.000 TRP6 137 1.020 -11.566 -6.321 5.628 -99.200 -91.000 TRP 144 1.040 -2.760 -10.240 4.597 -99.200 -91.000 TRP6 144 1.020 -3.296 -8.793 2.772 -99.200 -91.000 PHE 147 1.000 -5.674 -9.938 -1.781 -99.200 -91.000 TYR 151 0.840 -9.312 -8.914 -4.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ihfA1 SER 2 HA 0.05 -0.03 0.27 -0.75 4.49 4.02 3ihfA1 SER 2 HB2 0.08 0.11 0.09 -0.04 3.95 4.19 3ihfA1 SER 2 HB3 0.10 0.06 0.11 -0.04 3.93 4.16 3ihfA1 GLN 3 H 0.04 0.18 0.14 -0.55 8.47 8.29 3ihfA1 GLN 3 HA 0.04 0.15 0.39 -0.75 4.36 4.19 3ihfA1 GLN 3 HB2 0.02 0.08 0.11 -0.04 2.15 2.32 3ihfA1 GLN 3 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 3ihfA1 GLN 3 HG2 0.01 -0.06 -0.05 -0.04 2.40 2.25 3ihfA1 GLN 3 HG3 0.01 0.04 0.07 -0.04 2.39 2.46 3ihfA1 GLN 3 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 3ihfA1 GLN 3 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 3ihfA1 SER 4 H 0.06 0.08 -0.19 -0.55 8.46 7.87 3ihfA1 SER 4 HA 0.01 0.20 0.83 -0.75 4.49 4.78 3ihfA1 SER 4 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 3ihfA1 SER 4 HB3 0.02 0.06 0.04 -0.04 3.93 4.00 3ihfA1 ASN 5 H 0.13 0.16 -0.08 -0.55 8.53 8.19 3ihfA1 ASN 5 HA 0.17 0.05 0.57 -0.75 4.76 4.79 3ihfA1 ASN 5 HB2 0.19 0.16 0.08 -0.04 2.88 3.27 3ihfA1 ASN 5 HB3 0.28 0.04 -0.00 -0.04 2.79 3.07 3ihfA1 ASN 5 HD21 0.31 0.00 -0.06 -0.04 7.03 7.25 3ihfA1 ASN 5 HD22 0.22 0.10 -0.08 -0.04 7.74 7.93 3ihfA1 ARG 6 H 0.10 0.34 -0.28 -0.55 8.46 8.07 3ihfA1 ARG 6 HA 0.11 0.06 0.52 -0.75 4.34 4.29 3ihfA1 ARG 6 HB2 0.07 0.14 0.11 -0.04 1.90 2.19 3ihfA1 ARG 6 HB3 0.05 0.11 0.09 -0.04 1.80 2.01 3ihfA1 ARG 6 HG2 0.03 -0.02 -0.12 -0.04 1.67 1.52 3ihfA1 ARG 6 HG3 0.07 -0.01 0.03 -0.04 1.67 1.71 3ihfA1 ARG 6 HD2 0.05 0.05 -0.02 -0.04 3.22 3.25 3ihfA1 ARG 6 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 3ihfA1 GLU 7 H 0.03 0.29 -0.26 -0.55 8.60 8.12 3ihfA1 GLU 7 HA -0.02 0.04 0.48 -0.75 4.29 4.04 3ihfA1 GLU 7 HB2 -0.01 0.21 0.28 -0.04 2.09 2.53 3ihfA1 GLU 7 HB3 -0.03 0.03 0.13 -0.04 1.99 2.07 3ihfA1 GLU 7 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 3ihfA1 GLU 7 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 3ihfA1 LEU 8 H 0.00 0.63 -0.05 -0.55 8.37 8.40 3ihfA1 LEU 8 HA -0.06 0.02 0.57 -0.75 4.35 4.12 3ihfA1 LEU 8 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 3ihfA1 LEU 8 HB3 -0.26 -0.01 -0.01 -0.04 1.64 1.32 3ihfA1 LEU 8 HG -0.23 0.14 0.04 -0.04 1.64 1.55 3ihfA1 LEU 8 HD13 -1.02 -0.02 -0.08 -0.04 0.93 -0.23 3ihfA1 LEU 8 HD23 -0.40 -0.01 -0.09 -0.04 0.89 0.35 3ihfA1 VAL 9 H 0.19 0.51 -0.29 -0.55 8.24 8.10 3ihfA1 VAL 9 HA 0.45 0.02 0.41 -0.75 4.13 4.26 3ihfA1 VAL 9 HB 0.17 0.14 0.16 -0.04 2.12 2.55 3ihfA1 VAL 9 HG13 0.14 0.03 -0.03 -0.04 0.97 1.08 3ihfA1 VAL 9 HG23 0.17 0.04 -0.06 -0.04 0.95 1.05 3ihfA1 VAL 10 H 0.09 0.36 -0.27 -0.55 8.24 7.88 3ihfA1 VAL 10 HA 0.20 0.04 0.36 -0.75 4.13 3.97 3ihfA1 VAL 10 HB -0.09 0.08 0.17 -0.04 2.12 2.24 3ihfA1 VAL 10 HG13 -0.57 -0.01 -0.10 -0.04 0.97 0.25 3ihfA1 VAL 10 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85 3ihfA1 ASP 11 H 0.02 0.52 -0.01 -0.55 8.40 8.39 3ihfA1 ASP 11 HA 0.00 0.03 0.44 -0.75 4.63 4.34 3ihfA1 ASP 11 HB2 -0.03 -0.00 0.12 -0.04 2.71 2.75 3ihfA1 ASP 11 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 3ihfA1 PHE 12 H 0.26 0.50 -0.32 -0.55 8.34 8.23 3ihfA1 PHE 12 HA 0.10 0.04 0.30 -0.75 4.62 4.30 3ihfA1 PHE 12 HB2 -0.05 -0.01 0.05 -0.04 3.15 3.09 3ihfA1 PHE 12 HB3 0.25 0.06 0.11 -0.04 3.06 3.44 3ihfA1 PHE 12 HD2 0.10 -0.02 -0.23 -0.04 7.28 7.09 3ihfA1 PHE 12 HE2 0.13 0.08 -0.13 -0.04 7.38 7.43 3ihfA1 PHE 12 HZ 0.18 0.03 -0.12 -0.04 7.32 7.37 3ihfA1 LEU 13 H 0.37 0.56 -0.09 -0.55 8.37 8.67 3ihfA1 LEU 13 HA 0.15 0.01 0.38 -0.75 4.35 4.13 3ihfA1 LEU 13 HB2 0.56 0.05 0.10 -0.04 1.64 2.31 3ihfA1 LEU 13 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.68 3ihfA1 LEU 13 HG 0.33 0.25 0.13 -0.04 1.64 2.31 3ihfA1 LEU 13 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.87 3ihfA1 LEU 13 HD23 0.17 -0.02 -0.20 -0.04 0.89 0.80 3ihfA1 SER 14 H 0.27 0.76 -0.11 -0.55 8.46 8.83 3ihfA1 SER 14 HA 0.32 0.01 0.58 -0.75 4.49 4.65 3ihfA1 SER 14 HB2 0.14 -0.05 0.09 -0.04 3.95 4.09 3ihfA1 SER 14 HB3 0.30 -0.08 0.10 -0.04 3.93 4.20 3ihfA1 TYR 15 H 0.15 0.52 -0.21 -0.55 8.29 8.21 3ihfA1 TYR 15 HA -0.03 0.00 0.44 -0.75 4.56 4.22 3ihfA1 TYR 15 HB2 -0.06 -0.03 0.12 -0.04 3.06 3.05 3ihfA1 TYR 15 HB3 -0.19 0.19 0.19 -0.04 2.98 3.12 3ihfA1 TYR 15 HD2 -0.20 0.01 -0.02 -0.04 7.15 6.90 3ihfA1 TYR 15 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.80 3ihfA1 LYS 16 H -0.12 0.42 -0.11 -0.55 8.42 8.06 3ihfA1 LYS 16 HA -0.33 0.07 0.50 -0.75 4.32 3.81 3ihfA1 LYS 16 HB2 -0.10 0.01 0.12 -0.04 1.87 1.86 3ihfA1 LYS 16 HB3 -0.06 -0.00 -0.08 -0.04 1.79 1.60 3ihfA1 LYS 16 HG2 -0.62 0.04 -0.01 -0.04 1.46 0.83 3ihfA1 LYS 16 HG3 -0.39 -0.06 -0.04 -0.04 1.46 0.92 3ihfA1 LYS 16 HD2 0.06 -0.00 -0.06 -0.04 1.69 1.65 3ihfA1 LYS 16 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 3ihfA1 LYS 16 HE2 -0.04 -0.00 -0.10 -0.04 2.99 2.81 3ihfA1 LYS 16 HE3 0.14 -0.04 -0.13 -0.04 2.99 2.92 3ihfA1 LEU 17 H -0.00 0.54 -0.10 -0.55 8.37 8.27 3ihfA1 LEU 17 HA 0.08 0.02 0.43 -0.75 4.35 4.12 3ihfA1 LEU 17 HB2 0.10 0.07 0.04 -0.04 1.64 1.81 3ihfA1 LEU 17 HB3 0.08 -0.08 -0.44 -0.04 1.64 1.17 3ihfA1 LEU 17 HG -0.03 0.06 -0.02 -0.04 1.64 1.62 3ihfA1 LEU 17 HD13 -0.14 -0.01 -0.24 -0.04 0.93 0.50 3ihfA1 LEU 17 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 3ihfA1 SER 18 H 0.00 0.64 -0.14 -0.55 8.46 8.41 3ihfA1 SER 18 HA -0.00 0.20 0.40 -0.75 4.49 4.33 3ihfA1 SER 18 HB2 0.03 -0.04 0.13 -0.04 3.95 4.03 3ihfA1 SER 18 HB3 -0.04 0.04 0.19 -0.04 3.93 4.08 3ihfA1 GLN 19 H -0.25 0.52 -0.13 -0.55 8.47 8.07 3ihfA1 GLN 19 HA -0.16 -0.03 0.35 -0.75 4.36 3.76 3ihfA1 GLN 19 HB2 -0.62 0.09 0.18 -0.04 2.15 1.76 3ihfA1 GLN 19 HB3 -0.28 0.11 0.12 -0.04 2.02 1.93 3ihfA1 GLN 19 HG2 -0.13 0.01 -0.08 -0.04 2.40 2.16 3ihfA1 GLN 19 HG3 -0.20 -0.06 0.05 -0.04 2.39 2.15 3ihfA1 GLN 19 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3ihfA1 GLN 19 HE22 -0.11 -0.03 -0.01 -0.04 7.69 7.50 3ihfA1 LYS 20 H -0.09 0.39 -0.37 -0.55 8.42 7.79 3ihfA1 LYS 20 HA -0.12 0.14 0.88 -0.75 4.32 4.47 3ihfA1 LYS 20 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 3ihfA1 LYS 20 HB3 -0.07 -0.06 0.15 -0.04 1.79 1.77 3ihfA1 LYS 20 HG2 -0.05 0.13 0.00 -0.04 1.46 1.50 3ihfA1 LYS 20 HG3 0.04 -0.09 0.00 -0.04 1.46 1.38 3ihfA1 LYS 20 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3ihfA1 LYS 20 HD3 -0.04 0.04 -0.16 -0.04 1.68 1.48 3ihfA1 LYS 20 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 3ihfA1 LYS 20 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 3ihfA1 GLY 21 H -0.13 0.78 -0.16 -0.55 8.43 8.37 3ihfA1 GLY 21 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.70 3ihfA1 GLY 21 HA3 -0.24 0.03 0.54 -0.51 4.01 3.83 3ihfA1 TYR 22 H -0.05 0.54 -0.04 -0.55 8.29 8.19 3ihfA1 TYR 22 HA -0.03 0.17 0.82 -0.75 4.56 4.77 3ihfA1 TYR 22 HB2 -0.05 0.03 -0.05 -0.04 3.06 2.94 3ihfA1 TYR 22 HB3 -0.06 -0.10 0.09 -0.04 2.98 2.88 3ihfA1 TYR 22 HD2 -0.05 -0.03 -0.02 -0.04 7.15 7.01 3ihfA1 TYR 22 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.69 3ihfA1 SER 23 H 0.11 0.25 0.09 -0.55 8.46 8.37 3ihfA1 SER 23 HA 0.11 0.23 0.72 -0.75 4.49 4.80 3ihfA1 SER 23 HB2 0.11 -0.19 0.04 -0.04 3.95 3.87 3ihfA1 SER 23 HB3 0.08 0.15 -0.23 -0.04 3.93 3.88 3ihfA1 TRP 24 H 0.27 0.15 0.11 -0.55 7.97 7.95 3ihfA1 TRP 24 HA -0.05 0.10 0.46 -0.75 4.62 4.38 3ihfA1 TRP 24 HB2 -0.02 0.04 0.12 -0.04 3.23 3.34 3ihfA1 TRP 24 HB3 -0.02 -0.05 0.14 -0.04 3.23 3.25 3ihfA1 TRP 24 HD1 -0.04 -0.03 -0.27 -0.04 7.22 6.83 3ihfA1 TRP 24 HE1 -0.05 -0.01 -0.06 -0.04 10.20 10.03 3ihfA1 TRP 24 HE3 -0.02 0.02 -0.09 -0.04 7.59 7.46 3ihfA1 TRP 24 HZ2 -0.06 -0.01 -0.06 -0.04 7.44 7.26 3ihfA1 TRP 24 HZ3 -0.00 -0.01 -0.04 -0.04 7.13 7.04 3ihfA1 TRP 24 HH2 -0.03 -0.01 -0.07 -0.04 7.19 7.04 3ihfA1 SER 25 H 0.21 0.08 0.05 -0.55 8.46 8.26 3ihfA1 SER 25 HA -0.06 0.25 0.84 -0.75 4.49 4.77 3ihfA1 SER 25 HB2 0.20 0.10 -0.03 -0.04 3.95 4.18 3ihfA1 SER 25 HB3 0.18 -0.00 0.03 -0.04 3.93 4.09 3ihfA1 GLN 26 H -0.28 0.20 0.10 -0.55 8.47 7.94 3ihfA1 GLN 26 HA -0.16 0.12 0.27 -0.75 4.36 3.85 3ihfA1 GLN 26 HB2 -0.23 0.07 0.12 -0.04 2.15 2.07 3ihfA1 GLN 26 HB3 -0.30 -0.01 0.12 -0.04 2.02 1.79 3ihfA1 GLN 26 HG2 -1.46 -0.10 -0.12 -0.04 2.40 0.69 3ihfA1 GLN 26 HG3 -0.80 0.06 -0.25 -0.04 2.39 1.36 3ihfA1 GLN 26 HE21 -0.12 0.03 -0.01 -0.04 6.97 6.82 3ihfA1 GLN 26 HE22 -0.47 -0.05 -0.02 -0.04 7.69 7.11 3ihfA1 PHE 27 H -0.29 -0.04 -0.61 -0.55 8.34 6.84 3ihfA1 PHE 27 HA 0.02 0.20 0.40 -0.75 4.62 4.49 3ihfA1 PHE 27 HB2 0.02 0.01 0.20 -0.04 3.15 3.33 3ihfA1 PHE 27 HB3 0.01 0.09 0.16 -0.04 3.06 3.28 3ihfA1 PHE 27 HD2 0.02 0.05 -0.10 -0.04 7.28 7.21 3ihfA1 PHE 27 HE2 0.01 0.01 -0.06 -0.04 7.38 7.31 3ihfA1 PHE 27 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 3ihfA1 SER 28 H 0.08 0.60 0.02 -0.55 8.46 8.62 3ihfA1 SER 28 HA 0.13 0.23 0.74 -0.75 4.49 4.83 3ihfA1 SER 28 HB2 0.10 0.06 0.17 -0.04 3.95 4.24 3ihfA1 SER 28 HB3 0.15 -0.06 0.09 -0.04 3.93 4.07 3ihfA1 ASP 29 H 0.08 0.11 -0.27 -0.55 8.40 7.78 3ihfA1 ASP 29 HA 0.05 0.13 0.36 -0.75 4.63 4.41 3ihfA1 ASP 29 HB2 0.05 0.00 -0.03 -0.04 2.71 2.70 3ihfA1 ASP 29 HB3 0.04 0.04 0.00 -0.04 2.70 2.74 3ihfA1 SER 73 HA 0.00 -0.08 0.18 -0.75 4.49 3.83 3ihfA1 SER 73 HB2 0.00 -0.08 -0.02 -0.04 3.95 3.82 3ihfA1 SER 73 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 3ihfA1 SER 74 H 0.01 0.02 0.06 -0.55 8.46 8.00 3ihfA1 SER 74 HA 0.01 0.00 0.24 -0.75 4.49 3.98 3ihfA1 SER 74 HB2 0.01 -0.07 0.16 -0.04 3.95 4.01 3ihfA1 SER 74 HB3 0.01 0.21 0.11 -0.04 3.93 4.23 3ihfA1 LEU 75 H 0.01 0.22 0.12 -0.55 8.37 8.17 3ihfA1 LEU 75 HA 0.01 0.01 0.40 -0.75 4.35 4.02 3ihfA1 LEU 75 HB2 0.00 0.07 0.47 -0.04 1.64 2.14 3ihfA1 LEU 75 HB3 0.01 0.09 -0.14 -0.04 1.64 1.55 3ihfA1 LEU 75 HG 0.01 -0.53 0.26 -0.04 1.64 1.33 3ihfA1 LEU 75 HD13 0.00 0.01 0.10 -0.04 0.93 1.00 3ihfA1 LEU 75 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 3ihfA1 ASP 76 H 0.01 0.09 0.17 -0.55 8.40 8.12 3ihfA1 ASP 76 HA 0.01 0.17 0.49 -0.75 4.63 4.54 3ihfA1 ASP 76 HB2 0.01 -0.02 0.13 -0.04 2.71 2.78 3ihfA1 ASP 76 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 3ihfA1 ALA 77 H 0.01 0.01 0.06 -0.55 8.40 7.93 3ihfA1 ALA 77 HA 0.01 0.20 0.90 -0.75 4.34 4.69 3ihfA1 ALA 77 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 3ihfA1 ARG 78 H 0.01 0.30 0.15 -0.55 8.46 8.37 3ihfA1 ARG 78 HA 0.01 0.04 0.36 -0.75 4.34 3.99 3ihfA1 ARG 78 HB2 0.01 0.01 -0.93 -0.04 1.90 0.95 3ihfA1 ARG 78 HB3 0.02 -0.06 -0.10 -0.04 1.80 1.62 3ihfA1 ARG 78 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 3ihfA1 ARG 78 HG3 0.01 -0.14 0.06 -0.04 1.67 1.56 3ihfA1 ARG 78 HD2 0.01 0.64 0.22 -0.04 3.22 4.05 3ihfA1 ARG 78 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 3ihfA1 GLU 79 H 0.02 0.07 0.03 -0.55 8.60 8.17 3ihfA1 GLU 79 HA 0.03 -0.09 0.29 -0.75 4.29 3.76 3ihfA1 GLU 79 HB2 0.02 0.76 1.11 -0.04 2.09 3.94 3ihfA1 GLU 79 HB3 0.03 -0.08 0.21 -0.04 1.99 2.11 3ihfA1 GLU 79 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 3ihfA1 GLU 79 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 3ihfA1 VAL 80 H 0.04 0.22 0.13 -0.55 8.24 8.08 3ihfA1 VAL 80 HA 0.06 0.23 0.84 -0.75 4.13 4.50 3ihfA1 VAL 80 HB 0.04 -0.17 0.19 -0.04 2.12 2.14 3ihfA1 VAL 80 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 3ihfA1 VAL 80 HG23 0.03 0.00 -0.18 -0.04 0.95 0.75 3ihfA1 ILE 81 H 0.05 0.06 0.14 -0.55 8.25 7.96 3ihfA1 ILE 81 HA 0.12 0.15 0.02 -0.75 4.18 3.71 3ihfA1 ILE 81 HB 0.17 0.01 0.04 -0.04 1.89 2.08 3ihfA1 ILE 81 HG12 -0.02 -0.10 -0.26 -0.04 1.49 1.07 3ihfA1 ILE 81 HG13 0.11 0.03 -0.28 -0.04 1.21 1.03 3ihfA1 ILE 81 HG23 0.05 -0.01 0.12 -0.04 0.93 1.05 3ihfA1 ILE 81 HD13 -0.13 0.00 -0.08 -0.04 0.88 0.63 3ihfA1 PRO 82 HA 0.02 -0.03 0.38 -0.51 4.44 4.29 3ihfA1 PRO 82 HB2 0.00 -0.02 -0.05 -0.04 2.28 2.17 3ihfA1 PRO 82 HB3 0.02 0.10 -0.04 -0.04 2.02 2.06 3ihfA1 PRO 82 HG2 0.01 -0.06 0.09 -0.04 2.03 2.03 3ihfA1 PRO 82 HG3 0.02 0.14 0.00 -0.04 2.03 2.15 3ihfA1 PRO 82 HD2 0.04 -0.00 0.51 -0.04 3.68 4.19 3ihfA1 PRO 82 HD3 0.05 0.30 -0.17 -0.04 3.65 3.79 3ihfA1 MET 83 H -0.02 0.20 0.15 -0.55 8.47 8.25 3ihfA1 MET 83 HA -0.09 0.05 -0.10 -0.75 4.52 3.62 3ihfA1 MET 83 HB2 -0.04 -0.01 0.15 -0.04 2.15 2.21 3ihfA1 MET 83 HB3 -0.04 0.08 0.11 -0.04 2.03 2.13 3ihfA1 MET 83 HG2 -0.06 0.07 -0.02 -0.04 2.63 2.58 3ihfA1 MET 83 HG3 -0.09 0.01 -0.10 -0.04 2.56 2.34 3ihfA1 MET 83 HE3 -0.04 -0.02 0.03 -0.04 2.10 2.03 3ihfA1 ALA 84 H -0.03 0.15 0.08 -0.55 8.40 8.05 3ihfA1 ALA 84 HA -0.05 0.09 0.22 -0.75 4.34 3.85 3ihfA1 ALA 84 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 3ihfA1 ALA 85 H -0.02 0.16 -0.21 -0.55 8.40 7.78 3ihfA1 ALA 85 HA -0.02 0.16 0.62 -0.75 4.34 4.35 3ihfA1 ALA 85 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 3ihfA1 VAL 86 H -0.05 0.22 -0.16 -0.55 8.24 7.70 3ihfA1 VAL 86 HA 0.07 0.08 0.42 -0.75 4.13 3.95 3ihfA1 VAL 86 HB -0.29 0.04 -0.01 -0.04 2.12 1.82 3ihfA1 VAL 86 HG13 -0.82 -0.01 -0.12 -0.04 0.97 -0.02 3ihfA1 VAL 86 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.70 3ihfA1 LYS 87 H -0.11 0.56 -0.13 -0.55 8.42 8.19 3ihfA1 LYS 87 HA -0.16 0.01 0.30 -0.75 4.32 3.72 3ihfA1 LYS 87 HB2 -0.08 0.09 0.08 -0.04 1.87 1.92 3ihfA1 LYS 87 HB3 -0.09 0.02 -0.04 -0.04 1.79 1.63 3ihfA1 LYS 87 HG2 -0.10 -0.01 -0.00 -0.04 1.46 1.30 3ihfA1 LYS 87 HG3 -0.16 -0.04 0.00 -0.04 1.46 1.23 3ihfA1 LYS 87 HD2 -0.08 -0.07 -0.28 -0.04 1.69 1.23 3ihfA1 LYS 87 HD3 -0.07 0.05 -0.05 -0.04 1.68 1.56 3ihfA1 LYS 87 HE2 -0.06 0.04 -0.05 -0.04 2.99 2.89 3ihfA1 LYS 87 HE3 -0.07 -0.07 -0.12 -0.04 2.99 2.69 3ihfA1 GLN 88 H -0.05 0.35 -0.25 -0.55 8.47 7.96 3ihfA1 GLN 88 HA -0.10 0.05 0.50 -0.75 4.36 4.06 3ihfA1 GLN 88 HB2 -0.05 0.07 0.16 -0.04 2.15 2.29 3ihfA1 GLN 88 HB3 -0.03 0.05 0.15 -0.04 2.02 2.16 3ihfA1 GLN 88 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 3ihfA1 GLN 88 HG3 -0.03 0.01 -0.10 -0.04 2.39 2.23 3ihfA1 GLN 88 HE21 -0.08 0.01 0.01 -0.04 6.97 6.87 3ihfA1 GLN 88 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.61 3ihfA1 ALA 89 H 0.02 0.41 -0.14 -0.55 8.40 8.14 3ihfA1 ALA 89 HA 0.03 0.12 0.42 -0.75 4.34 4.16 3ihfA1 ALA 89 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3ihfA1 LEU 90 H 0.10 0.57 -0.20 -0.55 8.37 8.30 3ihfA1 LEU 90 HA 0.24 0.02 0.50 -0.75 4.35 4.36 3ihfA1 LEU 90 HB2 -0.31 0.02 0.05 -0.04 1.64 1.36 3ihfA1 LEU 90 HB3 -0.14 0.06 0.09 -0.04 1.64 1.62 3ihfA1 LEU 90 HG -0.50 0.01 -0.16 -0.04 1.64 0.95 3ihfA1 LEU 90 HD13 -0.75 -0.02 -0.02 -0.04 0.93 0.10 3ihfA1 LEU 90 HD23 -1.21 -0.01 -0.07 -0.04 0.89 -0.45 3ihfA1 ARG 91 H 0.03 0.50 -0.12 -0.55 8.46 8.32 3ihfA1 ARG 91 HA 0.14 -0.01 0.46 -0.75 4.34 4.18 3ihfA1 ARG 91 HB2 -0.16 0.34 0.27 -0.04 1.90 2.31 3ihfA1 ARG 91 HB3 -0.42 -0.03 -0.03 -0.04 1.80 1.27 3ihfA1 ARG 91 HG2 -0.94 -0.06 0.05 -0.04 1.67 0.68 3ihfA1 ARG 91 HG3 -0.23 0.16 0.11 -0.04 1.67 1.67 3ihfA1 ARG 91 HD2 -0.31 -0.03 -0.01 -0.04 3.22 2.83 3ihfA1 ARG 91 HD3 -0.87 -0.01 0.00 -0.04 3.22 2.31 3ihfA1 GLU 92 H 0.05 0.55 -0.07 -0.55 8.60 8.58 3ihfA1 GLU 92 HA 0.12 0.02 0.43 -0.75 4.29 4.10 3ihfA1 GLU 92 HB2 0.08 0.13 0.16 -0.04 2.09 2.42 3ihfA1 GLU 92 HB3 0.08 -0.04 0.06 -0.04 1.99 2.06 3ihfA1 GLU 92 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 3ihfA1 GLU 92 HG3 0.01 0.25 0.11 -0.04 2.34 2.66 3ihfA1 ALA 93 H 0.19 0.63 -0.11 -0.55 8.40 8.56 3ihfA1 ALA 93 HA 0.30 -0.01 0.42 -0.75 4.34 4.30 3ihfA1 ALA 93 HB3 0.20 0.02 0.17 -0.04 1.41 1.76 3ihfA1 GLY 94 H 0.32 0.68 -0.14 -0.55 8.43 8.75 3ihfA1 GLY 94 HA2 0.37 -0.02 0.42 -0.51 4.01 4.27 3ihfA1 GLY 94 HA3 0.61 0.05 0.28 -0.51 4.01 4.44 3ihfA1 ASP 95 H 0.29 0.47 -0.25 -0.55 8.40 8.37 3ihfA1 ASP 95 HA 0.22 0.03 0.53 -0.75 4.63 4.66 3ihfA1 ASP 95 HB2 0.19 0.12 0.23 -0.04 2.71 3.22 3ihfA1 ASP 95 HB3 0.15 -0.05 0.01 -0.04 2.70 2.77 3ihfA1 GLU 96 H 0.21 0.66 0.03 -0.55 8.60 8.96 3ihfA1 GLU 96 HA 0.12 0.01 0.49 -0.75 4.29 4.15 3ihfA1 GLU 96 HB2 0.24 0.08 0.16 -0.04 2.09 2.53 3ihfA1 GLU 96 HB3 0.16 -0.05 -0.06 -0.04 1.99 1.99 3ihfA1 GLU 96 HG2 0.13 0.12 0.04 -0.04 2.34 2.59 3ihfA1 GLU 96 HG3 0.11 -0.03 0.00 -0.04 2.34 2.39 3ihfA1 PHE 97 H 0.42 0.71 -0.09 -0.55 8.34 8.82 3ihfA1 PHE 97 HA 0.24 -0.03 0.52 -0.75 4.62 4.60 3ihfA1 PHE 97 HB2 0.27 0.03 0.09 -0.04 3.15 3.49 3ihfA1 PHE 97 HB3 0.27 0.16 0.11 -0.04 3.06 3.56 3ihfA1 PHE 97 HD2 0.28 0.05 -0.19 -0.04 7.28 7.37 3ihfA1 PHE 97 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.24 3ihfA1 PHE 97 HZ -0.20 -0.07 -0.01 -0.04 7.32 7.00 3ihfA1 GLU 98 H 0.37 0.46 -0.25 -0.55 8.60 8.63 3ihfA1 GLU 98 HA 0.22 0.06 0.41 -0.75 4.29 4.22 3ihfA1 GLU 98 HB2 0.34 0.04 0.12 -0.04 2.09 2.54 3ihfA1 GLU 98 HB3 0.19 0.09 0.13 -0.04 1.99 2.36 3ihfA1 GLU 98 HG2 0.11 -0.00 -0.17 -0.04 2.34 2.24 3ihfA1 GLU 98 HG3 0.19 -0.00 0.01 -0.04 2.34 2.50 3ihfA1 LEU 99 H 0.10 0.58 -0.07 -0.55 8.37 8.44 3ihfA1 LEU 99 HA 0.01 0.03 0.55 -0.75 4.35 4.18 3ihfA1 LEU 99 HB2 0.04 0.08 0.15 -0.04 1.64 1.86 3ihfA1 LEU 99 HB3 0.00 -0.07 0.02 -0.04 1.64 1.56 3ihfA1 LEU 99 HG 0.07 0.17 0.06 -0.04 1.64 1.90 3ihfA1 LEU 99 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 3ihfA1 LEU 99 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 3ihfA1 ARG 100 H -0.11 0.33 -0.42 -0.55 8.46 7.70 3ihfA1 ARG 100 HA -0.21 0.10 0.56 -0.75 4.34 4.03 3ihfA1 ARG 100 HB2 -0.23 -0.04 0.05 -0.04 1.90 1.64 3ihfA1 ARG 100 HB3 -0.33 0.12 0.15 -0.04 1.80 1.70 3ihfA1 ARG 100 HG2 -0.80 -0.05 -0.04 -0.04 1.67 0.74 3ihfA1 ARG 100 HG3 -1.64 -0.00 -0.46 -0.04 1.67 -0.47 3ihfA1 ARG 100 HD2 -0.29 0.03 0.08 -0.04 3.22 3.00 3ihfA1 ARG 100 HD3 -0.31 -0.03 0.01 -0.04 3.22 2.84 3ihfA1 TYR 101 H -0.23 0.49 -0.17 -0.55 8.29 7.83 3ihfA1 TYR 101 HA -0.19 0.12 0.89 -0.75 4.56 4.63 3ihfA1 TYR 101 HB2 -0.75 0.21 0.19 -0.04 3.06 2.67 3ihfA1 TYR 101 HB3 -0.38 -0.25 0.14 -0.04 2.98 2.45 3ihfA1 TYR 101 HD2 -0.81 0.04 0.04 -0.04 7.15 6.39 3ihfA1 TYR 101 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.68 3ihfA1 ARG 102 H -0.06 0.24 -0.19 -0.55 8.46 7.89 3ihfA1 ARG 102 HA -0.00 0.18 0.47 -0.75 4.34 4.24 3ihfA1 ARG 102 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.89 3ihfA1 ARG 102 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.75 3ihfA1 ARG 102 HG2 -0.00 0.11 0.05 -0.04 1.67 1.79 3ihfA1 ARG 102 HG3 -0.02 0.04 0.03 -0.04 1.67 1.68 3ihfA1 ARG 102 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3ihfA1 ARG 102 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 3ihfA1 ARG 103 H -0.01 0.00 -0.29 -0.55 8.46 7.61 3ihfA1 ARG 103 HA -0.01 0.08 0.28 -0.75 4.34 3.93 3ihfA1 ARG 103 HB2 -0.03 -0.06 -0.05 -0.04 1.90 1.72 3ihfA1 ARG 103 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 3ihfA1 ARG 103 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 3ihfA1 ARG 103 HG3 0.01 -0.09 0.06 -0.04 1.67 1.62 3ihfA1 ARG 103 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3ihfA1 ARG 103 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3ihfA1 ALA 104 H -0.17 0.15 -0.06 -0.55 8.40 7.78 3ihfA1 ALA 104 HA -0.19 -0.13 0.20 -0.75 4.34 3.46 3ihfA1 ALA 104 HB3 -0.76 0.04 0.06 -0.04 1.41 0.71 3ihfA1 PHE 105 H 0.01 0.08 0.13 -0.55 8.34 8.01 3ihfA1 PHE 105 HA -0.04 -0.06 0.41 -0.75 4.62 4.17 3ihfA1 PHE 105 HB2 0.21 0.32 0.28 -0.04 3.15 3.93 3ihfA1 PHE 105 HB3 0.39 -0.09 0.11 -0.04 3.06 3.43 3ihfA1 PHE 105 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.25 3ihfA1 PHE 105 HE2 0.13 0.01 -0.18 -0.04 7.38 7.30 3ihfA1 PHE 105 HZ -0.16 -0.00 -0.00 -0.04 7.32 7.12 3ihfA1 SER 106 H 0.09 0.47 -0.39 -0.55 8.46 8.08 3ihfA1 SER 106 HA 0.13 0.08 0.47 -0.75 4.49 4.42 3ihfA1 SER 106 HB2 0.05 0.04 0.10 -0.04 3.95 4.09 3ihfA1 SER 106 HB3 0.05 -0.01 -0.02 -0.04 3.93 3.91 3ihfA1 ASP 107 H 0.05 0.05 -0.20 -0.55 8.40 7.76 3ihfA1 ASP 107 HA 0.04 0.15 0.49 -0.75 4.63 4.54 3ihfA1 ASP 107 HB2 0.01 -0.11 0.06 -0.04 2.71 2.63 3ihfA1 ASP 107 HB3 0.00 0.07 -0.10 -0.04 2.70 2.63 3ihfA1 LEU 108 H 0.07 -0.10 -0.18 -0.55 8.37 7.61 3ihfA1 LEU 108 HA -0.02 0.09 0.47 -0.75 4.35 4.14 3ihfA1 LEU 108 HB2 0.01 -0.17 0.21 -0.04 1.64 1.64 3ihfA1 LEU 108 HB3 -0.30 0.06 0.01 -0.04 1.64 1.37 3ihfA1 LEU 108 HG -0.58 0.05 -0.02 -0.04 1.64 1.06 3ihfA1 LEU 108 HD13 -0.14 -0.00 0.00 -0.04 0.93 0.75 3ihfA1 LEU 108 HD23 -0.20 -0.01 0.00 -0.04 0.89 0.64 3ihfA1 THR 109 H 0.25 1.41 0.15 -0.55 8.28 9.55 3ihfA1 THR 109 HA 0.26 -0.01 0.48 -0.75 4.39 4.37 3ihfA1 THR 109 HB 0.13 -0.05 0.07 -0.04 4.32 4.43 3ihfA1 THR 109 HG23 0.39 0.07 -0.09 -0.04 1.22 1.55 3ihfA1 SER 110 H 0.11 0.54 -0.12 -0.55 8.46 8.45 3ihfA1 SER 110 HA 0.12 0.02 0.55 -0.75 4.49 4.43 3ihfA1 SER 110 HB2 0.06 0.08 0.13 -0.04 3.95 4.17 3ihfA1 SER 110 HB3 0.05 -0.05 0.10 -0.04 3.93 3.99 3ihfA1 GLN 111 H 0.08 0.20 -0.67 -0.55 8.47 7.54 3ihfA1 GLN 111 HA 0.04 0.06 0.49 -0.75 4.36 4.20 3ihfA1 GLN 111 HB2 0.02 0.08 0.10 -0.04 2.15 2.30 3ihfA1 GLN 111 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 3ihfA1 GLN 111 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 3ihfA1 GLN 111 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 3ihfA1 GLN 111 HE21 -0.05 0.02 -0.07 -0.04 6.97 6.83 3ihfA1 GLN 111 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.55 3ihfA1 LEU 112 H 0.12 0.34 -0.02 -0.55 8.37 8.26 3ihfA1 LEU 112 HA 0.07 0.03 0.43 -0.75 4.35 4.12 3ihfA1 LEU 112 HB2 0.19 0.09 0.17 -0.04 1.64 2.05 3ihfA1 LEU 112 HB3 0.11 -0.08 -0.04 -0.04 1.64 1.59 3ihfA1 LEU 112 HG 0.16 0.00 0.01 -0.04 1.64 1.76 3ihfA1 LEU 112 HD13 0.24 -0.03 -0.03 -0.04 0.93 1.07 3ihfA1 LEU 112 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 3ihfA1 HIS 113 H 0.15 0.43 -0.21 -0.55 8.41 8.24 3ihfA1 HIS 113 HA 0.04 0.01 0.28 -0.75 4.63 4.21 3ihfA1 HIS 113 HB2 0.03 0.15 0.01 -0.04 3.26 3.41 3ihfA1 HIS 113 HB3 0.03 0.04 -0.04 -0.04 3.20 3.19 3ihfA1 HIS 113 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.92 3ihfA1 HIS 113 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 3ihfA1 ILE 114 H -0.04 0.05 -0.10 -0.55 8.25 7.62 3ihfA1 ILE 114 HA 0.01 0.06 0.12 -0.75 4.18 3.62 3ihfA1 ILE 114 HB 0.07 -0.04 -0.01 -0.04 1.89 1.87 3ihfA1 ILE 114 HG12 0.09 0.10 -0.10 -0.04 1.49 1.54 3ihfA1 ILE 114 HG13 0.27 -0.04 -0.02 -0.04 1.21 1.38 3ihfA1 ILE 114 HG23 -0.06 -0.00 -0.02 -0.04 0.93 0.81 3ihfA1 ILE 114 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 3ihfA1 THR 115 H 0.00 0.08 0.23 -0.55 8.28 8.04 3ihfA1 THR 115 HA -0.09 0.29 0.73 -0.75 4.39 4.57 3ihfA1 THR 115 HB -0.03 0.05 0.25 -0.04 4.32 4.54 3ihfA1 THR 115 HG23 -0.14 0.09 -0.09 -0.04 1.22 1.03 3ihfA1 PRO 116 HA -0.01 0.10 0.60 -0.51 4.44 4.62 3ihfA1 PRO 116 HB2 -0.01 0.04 0.05 -0.04 2.28 2.32 3ihfA1 PRO 116 HB3 -0.02 0.02 0.13 -0.04 2.02 2.10 3ihfA1 PRO 116 HG2 -0.03 0.09 0.10 -0.04 2.03 2.15 3ihfA1 PRO 116 HG3 -0.05 -0.00 0.09 -0.04 2.03 2.02 3ihfA1 PRO 116 HD2 -0.03 0.12 0.23 -0.04 3.68 3.96 3ihfA1 PRO 116 HD3 -0.05 0.19 0.17 -0.04 3.65 3.91 3ihfA1 GLY 117 H 0.02 0.04 -0.29 -0.55 8.43 7.65 3ihfA1 GLY 117 HA2 0.05 0.11 0.52 -0.51 4.01 4.18 3ihfA1 GLY 117 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 3ihfA1 THR 118 H 0.11 0.40 -0.19 -0.55 8.28 8.05 3ihfA1 THR 118 HA 0.04 0.02 0.22 -0.75 4.39 3.93 3ihfA1 THR 118 HB 0.34 0.06 0.07 -0.04 4.32 4.74 3ihfA1 THR 118 HG23 -0.04 0.04 -0.06 -0.04 1.22 1.12 3ihfA1 ALA 119 H -0.06 0.08 0.22 -0.55 8.40 8.10 3ihfA1 ALA 119 HA 0.06 0.22 0.75 -0.75 4.34 4.61 3ihfA1 ALA 119 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3ihfA1 TYR 120 H -0.14 0.21 0.15 -0.55 8.29 7.95 3ihfA1 TYR 120 HA -1.61 0.08 0.48 -0.75 4.56 2.76 3ihfA1 TYR 120 HB2 -0.48 0.07 0.13 -0.04 3.06 2.74 3ihfA1 TYR 120 HB3 -0.20 0.00 0.15 -0.04 2.98 2.89 3ihfA1 TYR 120 HD2 -0.22 -0.01 -0.02 -0.04 7.15 6.85 3ihfA1 TYR 120 HE2 0.25 0.12 -0.01 -0.04 6.85 7.16 3ihfA1 GLN 121 H -0.09 0.13 -0.07 -0.55 8.47 7.90 3ihfA1 GLN 121 HA -0.20 0.06 0.35 -0.75 4.36 3.81 3ihfA1 GLN 121 HB2 -0.09 -0.06 0.01 -0.04 2.15 1.97 3ihfA1 GLN 121 HB3 -0.08 0.08 -0.16 -0.04 2.02 1.81 3ihfA1 GLN 121 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 3ihfA1 GLN 121 HG3 0.01 -0.03 0.05 -0.04 2.39 2.37 3ihfA1 GLN 121 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.96 3ihfA1 GLN 121 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3ihfA1 SER 122 H -0.22 0.17 -0.34 -0.55 8.46 7.52 3ihfA1 SER 122 HA -0.11 0.10 0.54 -0.75 4.49 4.27 3ihfA1 SER 122 HB2 -0.13 0.07 0.08 -0.04 3.95 3.92 3ihfA1 SER 122 HB3 -0.05 0.11 0.01 -0.04 3.93 3.97 3ihfA1 PHE 123 H -0.33 0.28 -0.03 -0.55 8.34 7.70 3ihfA1 PHE 123 HA -0.08 0.06 0.62 -0.75 4.62 4.46 3ihfA1 PHE 123 HB2 -0.36 0.02 0.07 -0.04 3.15 2.84 3ihfA1 PHE 123 HB3 -0.71 0.10 0.18 -0.04 3.06 2.58 3ihfA1 PHE 123 HD2 0.05 0.02 -0.10 -0.04 7.28 7.21 3ihfA1 PHE 123 HE2 0.20 0.03 -0.18 -0.04 7.38 7.39 3ihfA1 PHE 123 HZ 0.11 -0.00 -0.09 -0.04 7.32 7.30 3ihfA1 GLU 124 H -0.45 0.67 -0.04 -0.55 8.60 8.24 3ihfA1 GLU 124 HA -0.06 -0.02 0.34 -0.75 4.29 3.79 3ihfA1 GLU 124 HB2 -0.85 -0.03 0.02 -0.04 2.09 1.19 3ihfA1 GLU 124 HB3 -0.30 0.11 0.10 -0.04 1.99 1.86 3ihfA1 GLU 124 HG2 -0.08 0.01 -0.14 -0.04 2.34 2.09 3ihfA1 GLU 124 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.26 3ihfA1 GLN 125 H -0.17 0.46 -0.30 -0.55 8.47 7.90 3ihfA1 GLN 125 HA -0.09 0.02 0.38 -0.75 4.36 3.92 3ihfA1 GLN 125 HB2 -0.09 0.08 0.13 -0.04 2.15 2.23 3ihfA1 GLN 125 HB3 -0.09 0.10 0.08 -0.04 2.02 2.08 3ihfA1 GLN 125 HG2 -0.06 0.00 -0.17 -0.04 2.40 2.13 3ihfA1 GLN 125 HG3 -0.06 -0.04 0.01 -0.04 2.39 2.27 3ihfA1 GLN 125 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 3ihfA1 GLN 125 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 3ihfA1 VAL 126 H -0.14 0.47 -0.07 -0.55 8.24 7.96 3ihfA1 VAL 126 HA -0.13 0.06 0.65 -0.75 4.13 3.96 3ihfA1 VAL 126 HB -0.09 0.07 0.17 -0.04 2.12 2.23 3ihfA1 VAL 126 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.77 3ihfA1 VAL 126 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.93 3ihfA1 VAL 127 H -0.39 0.61 -0.09 -0.55 8.24 7.82 3ihfA1 VAL 127 HA -0.45 -0.01 0.37 -0.75 4.13 3.28 3ihfA1 VAL 127 HB -0.77 0.09 0.06 -0.04 2.12 1.46 3ihfA1 VAL 127 HG13 -0.80 -0.02 -0.13 -0.04 0.97 -0.01 3ihfA1 VAL 127 HG23 -0.85 0.02 -0.03 -0.04 0.95 0.05 3ihfA1 ASN 128 H -0.12 0.56 -0.20 -0.55 8.53 8.22 3ihfA1 ASN 128 HA 0.08 -0.02 0.35 -0.75 4.76 4.42 3ihfA1 ASN 128 HB2 -0.07 0.20 0.03 -0.04 2.88 3.00 3ihfA1 ASN 128 HB3 -0.04 -0.04 -0.08 -0.04 2.79 2.59 3ihfA1 ASN 128 HD21 -0.06 -0.09 -0.09 -0.04 7.03 6.75 3ihfA1 ASN 128 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.60 3ihfA1 GLU 129 H -0.14 0.32 -0.60 -0.55 8.60 7.63 3ihfA1 GLU 129 HA -0.09 0.05 0.64 -0.75 4.29 4.14 3ihfA1 GLU 129 HB2 -0.16 0.17 0.16 -0.04 2.09 2.22 3ihfA1 GLU 129 HB3 -0.11 -0.09 0.08 -0.04 1.99 1.83 3ihfA1 GLU 129 HG2 -0.09 0.23 0.07 -0.04 2.34 2.51 3ihfA1 GLU 129 HG3 -0.08 -0.04 0.05 -0.04 2.34 2.23 3ihfA1 LEU 130 H -0.31 0.00 0.03 -0.55 8.37 7.54 3ihfA1 LEU 130 HA -0.28 -0.02 0.52 -0.75 4.35 3.82 3ihfA1 LEU 130 HB2 -0.71 0.13 0.00 -0.04 1.64 1.02 3ihfA1 LEU 130 HB3 -0.73 -0.06 -0.05 -0.04 1.64 0.76 3ihfA1 LEU 130 HG -0.29 -0.06 0.00 -0.04 1.64 1.25 3ihfA1 LEU 130 HD13 -0.49 0.03 0.17 -0.04 0.93 0.60 3ihfA1 LEU 130 HD23 -0.51 -0.02 -0.11 -0.04 0.89 0.21 3ihfA1 PHE 131 H -0.08 0.31 -0.58 -0.55 8.34 7.45 3ihfA1 PHE 131 HA -0.15 0.26 1.02 -0.75 4.62 5.00 3ihfA1 PHE 131 HB2 -0.13 0.07 0.02 -0.04 3.15 3.06 3ihfA1 PHE 131 HB3 -0.17 -0.09 0.02 -0.04 3.06 2.78 3ihfA1 PHE 131 HD2 -0.28 0.11 -0.12 -0.04 7.28 6.95 3ihfA1 PHE 131 HE2 -0.49 -0.11 -0.19 -0.04 7.38 6.56 3ihfA1 PHE 131 HZ -0.28 -0.07 -0.18 -0.04 7.32 6.75 3ihfA1 ARG 132 H -0.08 0.45 -0.43 -0.55 8.46 7.84 3ihfA1 ARG 132 HA -0.02 0.08 0.34 -0.75 4.34 3.99 3ihfA1 ARG 132 HB2 -0.04 -0.06 0.08 -0.04 1.90 1.84 3ihfA1 ARG 132 HB3 -0.05 0.02 0.20 -0.04 1.80 1.93 3ihfA1 ARG 132 HG2 -0.08 0.20 0.14 -0.04 1.67 1.89 3ihfA1 ARG 132 HG3 -0.05 -0.08 -0.01 -0.04 1.67 1.49 3ihfA1 ARG 132 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.10 3ihfA1 ARG 132 HD3 -0.07 0.01 0.08 -0.04 3.22 3.20 3ihfA1 ASP 133 H -0.04 0.12 -0.16 -0.55 8.40 7.77 3ihfA1 ASP 133 HA -0.02 0.14 0.75 -0.75 4.63 4.75 3ihfA1 ASP 133 HB2 -0.03 0.01 -0.00 -0.04 2.71 2.64 3ihfA1 ASP 133 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.78 3ihfA1 GLY 134 H -0.01 0.51 -0.53 -0.55 8.43 7.85 3ihfA1 GLY 134 HA2 -0.06 0.02 0.27 -0.51 4.01 3.73 3ihfA1 GLY 134 HA3 -0.05 0.12 0.65 -0.51 4.01 4.22 3ihfA1 VAL 135 H -0.29 0.15 0.17 -0.55 8.24 7.71 3ihfA1 VAL 135 HA -0.18 0.12 0.79 -0.75 4.13 4.11 3ihfA1 VAL 135 HB -1.61 -0.00 0.07 -0.04 2.12 0.55 3ihfA1 VAL 135 HG13 -1.40 -0.01 -0.05 -0.04 0.97 -0.53 3ihfA1 VAL 135 HG23 -0.54 0.02 -0.02 -0.04 0.95 0.37 3ihfA1 ASN 136 H -0.40 0.29 0.26 -0.55 8.53 8.13 3ihfA1 ASN 136 HA -0.45 0.18 0.29 -0.75 4.76 4.02 3ihfA1 ASN 136 HB2 0.11 -0.07 0.19 -0.04 2.88 3.06 3ihfA1 ASN 136 HB3 -0.01 0.26 0.09 -0.04 2.79 3.09 3ihfA1 ASN 136 HD21 0.01 0.03 -0.14 -0.04 7.03 6.90 3ihfA1 ASN 136 HD22 -0.02 0.17 -0.30 -0.04 7.74 7.55 3ihfA1 TRP 137 H 0.32 0.25 0.15 -0.55 7.97 8.15 3ihfA1 TRP 137 HA 0.14 0.09 0.31 -0.75 4.62 4.41 3ihfA1 TRP 137 HB2 0.47 0.04 0.08 -0.04 3.23 3.78 3ihfA1 TRP 137 HB3 0.47 0.04 0.01 -0.04 3.23 3.71 3ihfA1 TRP 137 HD1 0.35 0.04 0.01 -0.04 7.22 7.57 3ihfA1 TRP 137 HE1 0.14 0.18 -0.04 -0.04 10.20 10.44 3ihfA1 TRP 137 HE3 0.01 -0.05 -0.02 -0.04 7.59 7.49 3ihfA1 TRP 137 HZ2 -0.12 0.22 -0.15 -0.04 7.44 7.35 3ihfA1 TRP 137 HZ3 -1.33 -0.04 -0.10 -0.04 7.13 5.62 3ihfA1 TRP 137 HH2 -0.55 -0.09 -0.32 -0.04 7.19 6.19 3ihfA1 GLY 138 H 0.39 0.11 -0.03 -0.55 8.43 8.36 3ihfA1 GLY 138 HA2 0.39 0.14 0.56 -0.51 4.01 4.59 3ihfA1 GLY 138 HA3 0.30 0.12 0.24 -0.51 4.01 4.16 3ihfA1 ALA 139 H 0.07 0.09 -0.25 -0.55 8.40 7.76 3ihfA1 ALA 139 HA -0.13 0.12 0.54 -0.75 4.34 4.11 3ihfA1 ALA 139 HB3 -0.19 0.03 0.09 -0.04 1.41 1.30 3ihfA1 ILE 140 H 0.12 0.35 -0.10 -0.55 8.25 8.07 3ihfA1 ILE 140 HA 0.40 0.05 0.54 -0.75 4.18 4.42 3ihfA1 ILE 140 HB 0.30 0.08 0.15 -0.04 1.89 2.37 3ihfA1 ILE 140 HG12 0.07 -0.03 -0.00 -0.04 1.49 1.49 3ihfA1 ILE 140 HG13 -0.00 -0.00 -0.00 -0.04 1.21 1.16 3ihfA1 ILE 140 HG23 0.50 -0.01 -0.13 -0.04 0.93 1.25 3ihfA1 ILE 140 HD13 -0.39 -0.00 -0.10 -0.04 0.88 0.34 3ihfA1 VAL 141 H 0.20 0.41 -0.20 -0.55 8.24 8.10 3ihfA1 VAL 141 HA 0.10 0.00 0.48 -0.75 4.13 3.96 3ihfA1 VAL 141 HB 0.17 0.10 0.15 -0.04 2.12 2.50 3ihfA1 VAL 141 HG13 0.13 0.00 -0.21 -0.04 0.97 0.86 3ihfA1 VAL 141 HG23 0.04 0.07 0.04 -0.04 0.95 1.05 3ihfA1 ALA 142 H -0.05 0.41 -0.28 -0.55 8.40 7.94 3ihfA1 ALA 142 HA -0.91 0.06 0.45 -0.75 4.34 3.18 3ihfA1 ALA 142 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 3ihfA1 PHE 143 H 0.04 0.58 -0.18 -0.55 8.34 8.23 3ihfA1 PHE 143 HA -0.23 -0.00 0.56 -0.75 4.62 4.20 3ihfA1 PHE 143 HB2 -0.11 0.04 0.07 -0.04 3.15 3.10 3ihfA1 PHE 143 HB3 0.07 0.11 0.19 -0.04 3.06 3.38 3ihfA1 PHE 143 HD2 -0.25 0.03 -0.02 -0.04 7.28 7.00 3ihfA1 PHE 143 HE2 -0.29 -0.02 -0.07 -0.04 7.38 6.96 3ihfA1 PHE 143 HZ 0.08 0.10 0.05 -0.04 7.32 7.51 3ihfA1 PHE 144 H 0.20 0.51 -0.10 -0.55 8.34 8.40 3ihfA1 PHE 144 HA -0.55 -0.02 0.50 -0.75 4.62 3.80 3ihfA1 PHE 144 HB2 -0.51 0.13 0.13 -0.04 3.15 2.85 3ihfA1 PHE 144 HB3 -1.58 -0.02 -0.08 -0.04 3.06 1.33 3ihfA1 PHE 144 HD2 -0.13 0.19 0.01 -0.04 7.28 7.31 3ihfA1 PHE 144 HE2 0.28 -0.04 -0.19 -0.04 7.38 7.39 3ihfA1 PHE 144 HZ 0.23 -0.06 -0.10 -0.04 7.32 7.35 3ihfA1 SER 145 H -0.09 0.59 -0.18 -0.55 8.46 8.24 3ihfA1 SER 145 HA 0.41 0.00 0.46 -0.75 4.49 4.61 3ihfA1 SER 145 HB2 0.00 0.03 0.03 -0.04 3.95 3.98 3ihfA1 SER 145 HB3 0.43 0.02 0.03 -0.04 3.93 4.37 3ihfA1 PHE 146 H -0.20 0.58 -0.21 -0.55 8.34 7.97 3ihfA1 PHE 146 HA -0.82 0.04 0.47 -0.75 4.62 3.55 3ihfA1 PHE 146 HB2 -1.12 0.10 0.14 -0.04 3.15 2.23 3ihfA1 PHE 146 HB3 -0.49 0.13 0.18 -0.04 3.06 2.83 3ihfA1 PHE 146 HD2 -0.59 0.02 -0.02 -0.04 7.28 6.65 3ihfA1 PHE 146 HE2 -0.17 -0.02 -0.09 -0.04 7.38 7.06 3ihfA1 PHE 146 HZ -0.07 0.05 -0.18 -0.04 7.32 7.08 3ihfA1 GLY 147 H -0.23 0.52 -0.08 -0.55 8.43 8.09 3ihfA1 GLY 147 HA2 -0.26 -0.03 0.45 -0.51 4.01 3.66 3ihfA1 GLY 147 HA3 -0.20 0.05 0.26 -0.51 4.01 3.62 3ihfA1 GLY 148 H 0.17 0.75 -0.04 -0.55 8.43 8.76 3ihfA1 GLY 148 HA2 0.10 -0.06 0.42 -0.51 4.01 3.96 3ihfA1 GLY 148 HA3 0.24 0.10 0.25 -0.51 4.01 4.09 3ihfA1 ALA 149 H 0.07 0.57 -0.28 -0.55 8.40 8.22 3ihfA1 ALA 149 HA 0.07 0.00 0.31 -0.75 4.34 3.97 3ihfA1 ALA 149 HB3 0.21 0.02 0.10 -0.04 1.41 1.69 3ihfA1 LEU 150 H -0.25 0.57 -0.05 -0.55 8.37 8.10 3ihfA1 LEU 150 HA -0.13 0.02 0.52 -0.75 4.35 4.00 3ihfA1 LEU 150 HB2 -0.38 0.14 0.19 -0.04 1.64 1.55 3ihfA1 LEU 150 HB3 -0.21 -0.05 -0.10 -0.04 1.64 1.25 3ihfA1 LEU 150 HG -0.14 -0.05 0.01 -0.04 1.64 1.42 3ihfA1 LEU 150 HD13 -0.28 0.01 -0.00 -0.04 0.93 0.62 3ihfA1 LEU 150 HD23 -0.52 -0.00 -0.07 -0.04 0.89 0.26 3ihfA1 CYS 151 H -0.15 0.57 -0.20 -0.55 8.50 8.17 3ihfA1 CYS 151 HA -0.23 -0.04 0.54 -0.75 4.58 4.10 3ihfA1 CYS 151 HB2 -0.10 0.24 0.20 -0.04 2.97 3.27 3ihfA1 CYS 151 HB3 -0.19 -0.05 -0.07 -0.04 2.97 2.62 3ihfA1 VAL 152 H -0.06 0.64 0.01 -0.55 8.24 8.28 3ihfA1 VAL 152 HA -0.12 0.01 0.43 -0.75 4.13 3.69 3ihfA1 VAL 152 HB 0.02 0.06 0.12 -0.04 2.12 2.28 3ihfA1 VAL 152 HG13 0.16 0.01 -0.18 -0.04 0.97 0.91 3ihfA1 VAL 152 HG23 0.06 0.03 -0.07 -0.04 0.95 0.93 3ihfA1 GLU 153 H -0.05 0.55 -0.12 -0.55 8.60 8.44 3ihfA1 GLU 153 HA -0.04 0.03 0.47 -0.75 4.29 4.00 3ihfA1 GLU 153 HB2 0.01 -0.01 0.10 -0.04 2.09 2.14 3ihfA1 GLU 153 HB3 -0.04 0.19 0.18 -0.04 1.99 2.28 3ihfA1 GLU 153 HG2 -0.03 -0.03 -0.06 -0.04 2.34 2.18 3ihfA1 GLU 153 HG3 -0.05 0.00 -0.50 -0.04 2.34 1.75 3ihfA1 SER 154 H -0.14 0.61 -0.24 -0.55 8.46 8.14 3ihfA1 SER 154 HA -0.13 0.03 0.40 -0.75 4.49 4.04 3ihfA1 SER 154 HB2 -0.22 0.11 0.11 -0.04 3.95 3.91 3ihfA1 SER 154 HB3 -0.20 0.00 -0.06 -0.04 3.93 3.64 3ihfA1 VAL 155 H -0.31 0.60 -0.19 -0.55 8.24 7.80 3ihfA1 VAL 155 HA -0.30 -0.15 0.34 -0.75 4.13 3.26 3ihfA1 VAL 155 HB -0.96 0.17 0.18 -0.04 2.12 1.47 3ihfA1 VAL 155 HG13 -0.57 -0.03 -0.05 -0.04 0.97 0.29 3ihfA1 VAL 155 HG23 -0.33 0.02 0.05 -0.04 0.95 0.64 3ihfA1 ASP 156 H -0.34 0.61 -0.15 -0.55 8.40 7.97 3ihfA1 ASP 156 HA -0.08 -0.01 0.26 -0.75 4.63 4.05 3ihfA1 ASP 156 HB2 -0.09 0.16 0.22 -0.04 2.71 2.96 3ihfA1 ASP 156 HB3 -0.03 0.04 0.02 -0.04 2.70 2.68 3ihfA1 LYS 157 H -0.12 0.45 -0.31 -0.55 8.42 7.89 3ihfA1 LYS 157 HA -0.04 0.10 0.69 -0.75 4.32 4.31 3ihfA1 LYS 157 HB2 -0.08 0.04 0.08 -0.04 1.87 1.87 3ihfA1 LYS 157 HB3 -0.05 -0.07 0.15 -0.04 1.79 1.78 3ihfA1 LYS 157 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3ihfA1 LYS 157 HG3 -0.03 0.06 -0.02 -0.04 1.46 1.43 3ihfA1 LYS 157 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 3ihfA1 LYS 157 HD3 -0.04 -0.00 -0.08 -0.04 1.68 1.51 3ihfA1 LYS 157 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 3ihfA1 LYS 157 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.94 3ihfA1 GLU 158 H -0.12 0.64 -0.33 -0.55 8.60 8.24 3ihfA1 GLU 158 HA -0.09 -0.01 0.37 -0.75 4.29 3.81 3ihfA1 GLU 158 HB2 -0.05 0.20 0.30 -0.04 2.09 2.50 3ihfA1 GLU 158 HB3 -0.05 -0.13 0.23 -0.04 1.99 2.00 3ihfA1 GLU 158 HG2 -0.04 0.04 -0.43 -0.04 2.34 1.86 3ihfA1 GLU 158 HG3 -0.03 -0.04 -0.06 -0.04 2.34 2.16 3ihfA1 MET 159 H -0.14 0.74 -0.07 -0.55 8.47 8.44 3ihfA1 MET 159 HA -0.11 0.15 0.90 -0.75 4.52 4.71 3ihfA1 MET 159 HB2 -0.12 0.11 0.03 -0.04 2.15 2.12 3ihfA1 MET 159 HB3 -0.12 -0.16 0.14 -0.04 2.03 1.85 3ihfA1 MET 159 HG2 -0.07 -0.06 0.03 -0.04 2.63 2.48 3ihfA1 MET 159 HG3 -0.07 0.21 -0.40 -0.04 2.56 2.26 3ihfA1 MET 159 HE3 -0.05 0.02 0.03 -0.04 2.10 2.06 3ihfA1 GLN 160 H -0.15 0.25 -0.17 -0.55 8.47 7.85 3ihfA1 GLN 160 HA -0.25 0.10 0.42 -0.75 4.36 3.87 3ihfA1 GLN 160 HB2 -0.18 0.09 0.10 -0.04 2.15 2.12 3ihfA1 GLN 160 HB3 -0.17 -0.00 0.02 -0.04 2.02 1.83 3ihfA1 GLN 160 HG2 -0.21 -0.10 0.01 -0.04 2.40 2.06 3ihfA1 GLN 160 HG3 -0.28 0.02 0.19 -0.04 2.39 2.28 3ihfA1 GLN 160 HE21 -0.11 0.00 -0.20 -0.04 6.97 6.61 3ihfA1 GLN 160 HE22 -0.24 0.06 0.03 -0.04 7.69 7.49 3ihfA1 VAL 161 H -0.15 0.13 -0.51 -0.55 8.24 7.16 3ihfA1 VAL 161 HA -0.17 0.05 0.45 -0.75 4.13 3.70 3ihfA1 VAL 161 HB -0.10 0.01 0.07 -0.04 2.12 2.05 3ihfA1 VAL 161 HG13 -0.10 0.01 -0.00 -0.04 0.97 0.84 3ihfA1 VAL 161 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.78 3ihfA1 LEU 162 H -0.23 0.56 -0.34 -0.55 8.37 7.82 3ihfA1 LEU 162 HA -0.34 0.05 0.39 -0.75 4.35 3.69 3ihfA1 LEU 162 HB2 -0.23 0.18 0.06 -0.04 1.64 1.61 3ihfA1 LEU 162 HB3 -0.26 -0.06 -0.01 -0.04 1.64 1.28 3ihfA1 LEU 162 HG -0.15 -0.01 -0.03 -0.04 1.64 1.41 3ihfA1 LEU 162 HD13 -0.10 -0.02 -0.22 -0.04 0.93 0.55 3ihfA1 LEU 162 HD23 -0.12 -0.02 -0.23 -0.04 0.89 0.47 3ihfA1 VAL 163 H -0.37 0.40 -0.25 -0.55 8.24 7.47 3ihfA1 VAL 163 HA -0.49 0.01 0.29 -0.75 4.13 3.19 3ihfA1 VAL 163 HB -0.69 0.14 0.21 -0.04 2.12 1.74 3ihfA1 VAL 163 HG13 -1.58 -0.02 -0.09 -0.04 0.97 -0.75 3ihfA1 VAL 163 HG23 -0.43 0.01 0.08 -0.04 0.95 0.57 3ihfA1 SER 164 H -0.40 0.25 -0.10 -0.55 8.46 7.66 3ihfA1 SER 164 HA -0.10 0.04 0.50 -0.75 4.49 4.18 3ihfA1 SER 164 HB2 -0.14 0.10 0.04 -0.04 3.95 3.91 3ihfA1 SER 164 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 3ihfA1 ARG 165 H -0.44 0.28 -0.31 -0.55 8.46 7.43 3ihfA1 ARG 165 HA -0.67 0.02 0.57 -0.75 4.34 3.50 3ihfA1 ARG 165 HB2 -0.79 0.10 0.18 -0.04 1.90 1.35 3ihfA1 ARG 165 HB3 -1.71 -0.03 -0.03 -0.04 1.80 -0.01 3ihfA1 ARG 165 HG2 -0.30 -0.07 0.03 -0.04 1.67 1.29 3ihfA1 ARG 165 HG3 -0.31 0.13 0.08 -0.04 1.67 1.53 3ihfA1 ARG 165 HD2 -0.21 0.00 -0.04 -0.04 3.22 2.93 3ihfA1 ARG 165 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 3ihfA1 ILE 166 H -0.76 0.74 0.04 -0.55 8.25 7.72 3ihfA1 ILE 166 HA -0.70 -0.03 0.42 -0.75 4.18 3.11 3ihfA1 ILE 166 HB -0.37 0.12 0.08 -0.04 1.89 1.68 3ihfA1 ILE 166 HG12 -0.19 -0.05 -0.03 -0.04 1.49 1.18 3ihfA1 ILE 166 HG13 -0.55 0.01 0.02 -0.04 1.21 0.65 3ihfA1 ILE 166 HG23 -0.21 0.00 -0.09 -0.04 0.93 0.58 3ihfA1 ILE 166 HD13 -0.26 -0.01 -0.29 -0.04 0.88 0.29 3ihfA1 ALA 167 H -0.30 0.65 -0.19 -0.55 8.40 8.01 3ihfA1 ALA 167 HA 0.01 -0.02 0.28 -0.75 4.34 3.87 3ihfA1 ALA 167 HB3 0.17 0.03 0.05 -0.04 1.41 1.61 3ihfA1 SER 168 H -0.19 0.49 -0.26 -0.55 8.46 7.95 3ihfA1 SER 168 HA 0.04 -0.02 0.47 -0.75 4.49 4.23 3ihfA1 SER 168 HB2 -0.05 0.02 0.16 -0.04 3.95 4.04 3ihfA1 SER 168 HB3 -0.27 0.17 0.31 -0.04 3.93 4.10 3ihfA1 TRP 169 H -0.22 0.80 0.02 -0.55 7.97 8.02 3ihfA1 TRP 169 HA 0.14 -0.05 0.52 -0.75 4.62 4.48 3ihfA1 TRP 169 HB2 -0.72 0.14 0.16 -0.04 3.23 2.77 3ihfA1 TRP 169 HB3 -0.50 -0.08 0.01 -0.04 3.23 2.62 3ihfA1 TRP 169 HD1 0.04 -0.06 -0.06 -0.04 7.22 7.09 3ihfA1 TRP 169 HE1 0.05 -0.02 -0.00 -0.04 10.20 10.18 3ihfA1 TRP 169 HE3 -0.78 -0.00 -0.07 -0.04 7.59 6.70 3ihfA1 TRP 169 HZ2 -0.00 0.15 -0.09 -0.04 7.44 7.46 3ihfA1 TRP 169 HZ3 -0.08 0.00 -0.11 -0.04 7.13 6.91 3ihfA1 TRP 169 HH2 -0.04 0.11 -0.17 -0.04 7.19 7.04 3ihfA1 MET 170 H 0.07 0.77 -0.11 -0.55 8.47 8.65 3ihfA1 MET 170 HA 0.66 -0.00 0.44 -0.75 4.52 4.86 3ihfA1 MET 170 HB2 0.05 0.14 0.15 -0.04 2.15 2.45 3ihfA1 MET 170 HB3 -0.00 -0.07 -0.04 -0.04 2.03 1.87 3ihfA1 MET 170 HG2 -0.07 -0.05 -0.01 -0.04 2.63 2.47 3ihfA1 MET 170 HG3 -0.05 0.14 0.03 -0.04 2.56 2.63 3ihfA1 MET 170 HE3 -0.78 0.02 -0.02 -0.04 2.10 1.27 3ihfA1 ALA 171 H 0.17 0.67 -0.10 -0.55 8.40 8.59 3ihfA1 ALA 171 HA 0.21 -0.04 0.30 -0.75 4.34 4.06 3ihfA1 ALA 171 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 3ihfA1 THR 172 H 0.22 0.47 -0.27 -0.55 8.28 8.15 3ihfA1 THR 172 HA 0.06 0.04 0.47 -0.75 4.39 4.21 3ihfA1 THR 172 HB -0.01 0.07 0.13 -0.04 4.32 4.47 3ihfA1 THR 172 HG23 -0.29 -0.02 -0.09 -0.04 1.22 0.78 3ihfA1 TYR 173 H 0.57 0.81 -0.02 -0.55 8.29 9.10 3ihfA1 TYR 173 HA 0.46 -0.00 0.47 -0.75 4.56 4.73 3ihfA1 TYR 173 HB2 0.66 0.08 0.11 -0.04 3.06 3.86 3ihfA1 TYR 173 HB3 0.45 0.06 0.14 -0.04 2.98 3.58 3ihfA1 TYR 173 HD2 -0.19 -0.03 -0.19 -0.04 7.15 6.70 3ihfA1 TYR 173 HE2 -0.56 0.09 -0.05 -0.04 6.85 6.29 3ihfA1 LEU 174 H 0.37 0.76 -0.14 -0.55 8.37 8.82 3ihfA1 LEU 174 HA 0.07 -0.06 0.35 -0.75 4.35 3.96 3ihfA1 LEU 174 HB2 0.32 0.35 0.17 -0.04 1.64 2.44 3ihfA1 LEU 174 HB3 0.23 0.07 0.07 -0.04 1.64 1.97 3ihfA1 LEU 174 HG 0.38 -0.09 -0.05 -0.04 1.64 1.84 3ihfA1 LEU 174 HD13 0.39 -0.02 -0.05 -0.04 0.93 1.21 3ihfA1 LEU 174 HD23 0.39 0.01 -0.10 -0.04 0.89 1.14 3ihfA1 ASN 175 H 0.13 0.51 -0.18 -0.55 8.53 8.44 3ihfA1 ASN 175 HA 0.06 -0.04 0.59 -0.75 4.76 4.62 3ihfA1 ASN 175 HB2 0.06 0.11 0.22 -0.04 2.88 3.23 3ihfA1 ASN 175 HB3 0.03 -0.01 0.09 -0.04 2.79 2.87 3ihfA1 ASN 175 HD21 0.11 -0.06 0.12 -0.04 7.03 7.16 3ihfA1 ASN 175 HD22 0.09 0.02 0.03 -0.04 7.74 7.84 3ihfA1 ASP 176 H -0.03 0.61 -0.02 -0.55 8.40 8.41 3ihfA1 ASP 176 HA -0.15 0.07 0.61 -0.75 4.63 4.41 3ihfA1 ASP 176 HB2 -0.30 0.05 0.13 -0.04 2.71 2.55 3ihfA1 ASP 176 HB3 -0.49 -0.03 -0.01 -0.04 2.70 2.12 3ihfA1 HIS 177 H -0.16 0.61 0.04 -0.55 8.41 8.35 3ihfA1 HIS 177 HA -0.24 0.19 0.80 -0.75 4.63 4.62 3ihfA1 HIS 177 HB2 -0.81 0.07 0.07 -0.04 3.26 2.55 3ihfA1 HIS 177 HB3 -0.48 -0.03 0.00 -0.04 3.20 2.65 3ihfA1 HIS 177 HD2 -0.90 -0.02 0.11 -0.04 6.97 6.12 3ihfA1 HIS 177 HE1 -0.16 -0.00 -0.04 -0.04 7.75 7.50 3ihfA1 LEU 178 H -0.07 0.40 0.14 -0.55 8.37 8.30 3ihfA1 LEU 178 HA -0.17 0.19 0.78 -0.75 4.35 4.40 3ihfA1 LEU 178 HB2 -0.07 0.03 0.11 -0.04 1.64 1.67 3ihfA1 LEU 178 HB3 -0.19 -0.09 0.03 -0.04 1.64 1.34 3ihfA1 LEU 178 HG -0.24 0.02 -0.17 -0.04 1.64 1.22 3ihfA1 LEU 178 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.21 3ihfA1 LEU 178 HD23 -1.07 0.02 -0.15 -0.04 0.89 -0.35 3ihfA1 GLU 179 H 0.00 0.65 0.17 -0.55 8.60 8.88 3ihfA1 GLU 179 HA 0.05 -0.11 0.39 -0.75 4.29 3.86 3ihfA1 GLU 179 HB2 0.03 0.27 0.25 -0.04 2.09 2.60 3ihfA1 GLU 179 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 3ihfA1 GLU 179 HG2 0.15 -0.08 -0.00 -0.04 2.34 2.37 3ihfA1 GLU 179 HG3 0.11 0.02 0.04 -0.04 2.34 2.46 3ihfA1 PRO 180 HA -0.02 0.04 0.56 -0.51 4.44 4.51 3ihfA1 PRO 180 HB2 -0.02 0.05 0.00 -0.04 2.28 2.28 3ihfA1 PRO 180 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 3ihfA1 PRO 180 HG2 -0.05 0.14 -0.01 -0.04 2.03 2.07 3ihfA1 PRO 180 HG3 -0.03 0.03 0.03 -0.04 2.03 2.01 3ihfA1 PRO 180 HD2 -0.04 0.15 -0.46 -0.04 3.68 3.28 3ihfA1 PRO 180 HD3 -0.03 0.22 -0.05 -0.04 3.65 3.75 3ihfA1 TRP 181 H 0.10 0.26 -0.22 -0.55 7.97 7.56 3ihfA1 TRP 181 HA -0.15 0.06 0.54 -0.75 4.62 4.32 3ihfA1 TRP 181 HB2 -0.20 0.05 0.10 -0.04 3.23 3.14 3ihfA1 TRP 181 HB3 -0.28 0.12 0.09 -0.04 3.23 3.12 3ihfA1 TRP 181 HD1 -0.15 0.02 0.02 -0.04 7.22 7.07 3ihfA1 TRP 181 HE1 -0.16 0.07 -0.01 -0.04 10.20 10.06 3ihfA1 TRP 181 HE3 -0.68 0.04 -0.33 -0.04 7.59 6.57 3ihfA1 TRP 181 HZ2 -0.33 0.05 -0.05 -0.04 7.44 7.07 3ihfA1 TRP 181 HZ3 -2.71 -0.03 -0.18 -0.04 7.13 4.17 3ihfA1 TRP 181 HH2 -1.71 -0.07 -0.10 -0.04 7.19 5.26 3ihfA1 ILE 182 H 0.07 0.57 -0.00 -0.55 8.25 8.34 3ihfA1 ILE 182 HA -0.40 0.05 0.43 -0.75 4.18 3.50 3ihfA1 ILE 182 HB -0.07 0.11 0.10 -0.04 1.89 1.99 3ihfA1 ILE 182 HG12 -0.38 -0.04 -0.07 -0.04 1.49 0.95 3ihfA1 ILE 182 HG13 0.03 0.08 -0.04 -0.04 1.21 1.24 3ihfA1 ILE 182 HG23 -0.32 -0.02 -0.21 -0.04 0.93 0.33 3ihfA1 ILE 182 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.59 3ihfA1 GLN 183 H -0.09 0.59 -0.19 -0.55 8.47 8.23 3ihfA1 GLN 183 HA -0.04 -0.05 0.34 -0.75 4.36 3.85 3ihfA1 GLN 183 HB2 -0.04 0.18 0.17 -0.04 2.15 2.42 3ihfA1 GLN 183 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 3ihfA1 GLN 183 HG2 0.02 0.07 0.01 -0.04 2.40 2.47 3ihfA1 GLN 183 HG3 0.02 0.00 0.01 -0.04 2.39 2.38 3ihfA1 GLN 183 HE21 0.17 -0.12 -0.04 -0.04 6.97 6.93 3ihfA1 GLN 183 HE22 0.09 0.06 -0.03 -0.04 7.69 7.77 3ihfA1 GLU 184 H -0.21 0.33 -0.19 -0.55 8.60 7.98 3ihfA1 GLU 184 HA -0.14 0.07 0.52 -0.75 4.29 3.99 3ihfA1 GLU 184 HB2 -0.14 -0.04 0.12 -0.04 2.09 1.98 3ihfA1 GLU 184 HB3 -0.17 0.17 0.19 -0.04 1.99 2.14 3ihfA1 GLU 184 HG2 -0.52 0.09 0.07 -0.04 2.34 1.93 3ihfA1 GLU 184 HG3 -0.33 -0.02 -0.21 -0.04 2.34 1.73 3ihfA1 ASN 185 H -0.58 0.35 -0.33 -0.55 8.53 7.41 3ihfA1 ASN 185 HA -0.37 0.22 0.75 -0.75 4.76 4.61 3ihfA1 ASN 185 HB2 -1.95 0.01 0.10 -0.04 2.88 1.00 3ihfA1 ASN 185 HB3 -0.85 -0.07 0.19 -0.04 2.79 2.02 3ihfA1 ASN 185 HD21 -0.42 -0.01 -0.04 -0.04 7.03 6.52 3ihfA1 ASN 185 HD22 -0.39 -0.01 0.00 -0.04 7.74 7.31 3ihfA1 GLY 186 H -0.10 0.31 -0.44 -0.55 8.43 7.64 3ihfA1 GLY 186 HA2 0.02 0.02 0.27 -0.51 4.01 3.82 3ihfA1 GLY 186 HA3 0.10 0.12 0.74 -0.51 4.01 4.45 3ihfA1 GLY 187 H 0.01 0.37 -0.09 -0.55 8.43 8.17 3ihfA1 GLY 187 HA2 0.04 0.11 0.15 -0.51 4.01 3.80 3ihfA1 GLY 187 HA3 0.10 0.01 0.41 -0.51 4.01 4.03 3ihfA1 TRP 188 H 0.34 0.14 0.12 -0.55 7.97 8.03 3ihfA1 TRP 188 HA 0.05 0.07 0.26 -0.75 4.62 4.24 3ihfA1 TRP 188 HB2 0.08 0.01 0.07 -0.04 3.23 3.35 3ihfA1 TRP 188 HB3 0.04 0.02 -0.07 -0.04 3.23 3.18 3ihfA1 TRP 188 HD1 0.12 -0.00 -0.03 -0.04 7.22 7.26 3ihfA1 TRP 188 HE1 0.16 -0.01 -0.07 -0.04 10.20 10.24 3ihfA1 TRP 188 HE3 -0.31 -0.05 -0.01 -0.04 7.59 7.18 3ihfA1 TRP 188 HZ2 0.29 0.01 -0.07 -0.04 7.44 7.63 3ihfA1 TRP 188 HZ3 -1.52 0.04 -0.08 -0.04 7.13 5.53 3ihfA1 TRP 188 HH2 -0.01 0.04 -0.09 -0.04 7.19 7.10 3ihfA1 ASP 189 H 0.21 0.14 -0.07 -0.55 8.40 8.13 3ihfA1 ASP 189 HA 0.11 0.04 0.46 -0.75 4.63 4.49 3ihfA1 ASP 189 HB2 0.06 0.01 0.02 -0.04 2.71 2.76 3ihfA1 ASP 189 HB3 0.08 0.06 0.16 -0.04 2.70 2.96 3ihfA1 THR 190 H 0.08 0.37 -0.70 -0.55 8.28 7.47 3ihfA1 THR 190 HA 0.01 0.08 0.47 -0.75 4.39 4.20 3ihfA1 THR 190 HB 0.19 0.23 -0.02 -0.04 4.32 4.68 3ihfA1 THR 190 HG23 0.20 0.03 -0.05 -0.04 1.22 1.36 3ihfA1 PHE 191 H -0.36 0.23 -0.06 -0.55 8.34 7.60 3ihfA1 PHE 191 HA -0.96 0.04 0.44 -0.75 4.62 3.38 3ihfA1 PHE 191 HB2 -2.34 -0.02 0.06 -0.04 3.15 0.81 3ihfA1 PHE 191 HB3 -0.30 0.13 0.14 -0.04 3.06 3.00 3ihfA1 PHE 191 HD2 -0.18 -0.01 -0.11 -0.04 7.28 6.94 3ihfA1 PHE 191 HE2 -0.38 0.01 -0.16 -0.04 7.38 6.82 3ihfA1 PHE 191 HZ -0.18 0.07 -0.19 -0.04 7.32 6.97 3ihfA1 VAL 192 H 0.08 0.48 -0.23 -0.55 8.24 8.02 3ihfA1 VAL 192 HA -0.17 0.01 0.45 -0.75 4.13 3.68 3ihfA1 VAL 192 HB 0.04 0.16 0.07 -0.04 2.12 2.35 3ihfA1 VAL 192 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 3ihfA1 VAL 192 HG23 0.13 0.01 -0.14 -0.04 0.95 0.90 3ihfA1 ASP 193 H -0.07 0.29 -0.34 -0.55 8.40 7.74 3ihfA1 ASP 193 HA -0.05 0.03 0.29 -0.75 4.63 4.14 3ihfA1 ASP 193 HB2 -0.02 0.07 0.18 -0.04 2.71 2.90 3ihfA1 ASP 193 HB3 -0.02 -0.03 0.11 -0.04 2.70 2.73 3ihfA1 LEU 194 H -0.15 0.30 -0.28 -0.55 8.37 7.70 3ihfA1 LEU 194 HA -0.11 0.17 0.94 -0.75 4.35 4.59 3ihfA1 LEU 194 HB2 -0.05 0.03 0.07 -0.04 1.64 1.64 3ihfA1 LEU 194 HB3 -0.21 -0.05 -0.00 -0.04 1.64 1.34 3ihfA1 LEU 194 HG -0.02 0.12 -0.01 -0.04 1.64 1.69 3ihfA1 LEU 194 HD13 0.26 -0.03 -0.01 -0.04 0.93 1.10 3ihfA1 LEU 194 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 3ihfA1 TYR 195 H -0.26 0.61 0.07 -0.55 8.29 8.16 3ihfA1 TYR 195 HA -0.17 0.26 1.04 -0.75 4.56 4.93 3ihfA1 TYR 195 HB2 -1.09 0.01 0.00 -0.04 3.06 1.94 3ihfA1 TYR 195 HB3 -0.26 -0.01 0.18 -0.04 2.98 2.85 3ihfA1 TYR 195 HD2 -0.25 0.04 -0.03 -0.04 7.15 6.87 3ihfA1 TYR 195 HE2 0.22 -0.05 -0.06 -0.04 6.85 6.92 3ihfA1 GLY 196 H -0.13 0.73 0.03 -0.55 8.43 8.51 3ihfA1 GLY 196 HA2 -0.05 -0.01 0.46 -0.51 4.01 3.91 3ihfA1 GLY 196 HA3 -0.05 0.09 0.23 -0.51 4.01 3.76