============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 1 0.900 -16.854 54.482 27.412 -99.200 -91.000 HIS 2 0.900 -23.627 51.924 26.174 -99.200 -91.000 HIS 3 0.900 -15.936 49.448 27.825 -99.200 -91.000 HIS 4 0.900 -16.562 47.213 18.085 -99.200 -91.000 TYR 8 0.840 -14.418 34.441 24.515 -99.200 -91.000 PHE 9 1.000 -21.057 38.348 23.568 -99.200 -91.000 PHE 13 1.000 -18.434 28.274 16.563 -99.200 -91.000 PHE 14 1.000 -24.349 30.225 22.476 -99.200 -91.000 TYR 16 0.840 -24.001 26.169 12.398 -99.200 -91.000 TRP 18 1.040 -29.821 29.938 19.551 -99.200 -91.000 TRP6 18 1.020 -29.303 32.094 20.361 -99.200 -91.000 TRP 24 1.040 -31.911 19.726 11.859 -99.200 -91.000 TRP6 24 1.020 -32.274 17.612 10.873 -99.200 -91.000 PHE 25 1.000 -37.598 23.397 17.182 -99.200 -91.000 TRP 27 1.040 -36.061 17.026 7.863 -99.200 -91.000 TRP6 27 1.020 -36.289 15.291 9.465 -99.200 -91.000 HIS 29 0.900 -46.018 20.920 9.814 -99.200 -91.000 TYR 49 0.840 -35.074 13.000 26.181 -99.200 -91.000 PHE 52 1.000 -37.436 18.467 27.369 -99.200 -91.000 HIS 53 0.900 -29.849 15.955 26.040 -99.200 -91.000 TYR 59 0.840 -33.985 28.381 30.845 -99.200 -91.000 TRP 61 1.040 -24.475 23.137 30.862 -99.200 -91.000 TRP6 61 1.020 -22.957 22.999 32.665 -99.200 -91.000 PHE 75 1.000 -39.536 14.050 25.404 -99.200 -91.000 TYR 78 0.840 -42.458 21.561 27.870 -99.200 -91.000 PHE 91 1.000 -36.705 27.348 28.755 -99.200 -91.000 HIS 102 0.900 -22.866 36.257 33.118 -99.200 -91.000 TRP 115 1.040 -25.674 19.716 36.548 -99.200 -91.000 TRP6 115 1.020 -26.663 21.765 35.893 -99.200 -91.000 TYR 121 0.840 -17.648 21.841 34.845 -99.200 -91.000 HIS 128 0.900 -14.724 27.369 23.973 -99.200 -91.000 HIS 129 0.900 -20.845 20.422 27.654 -99.200 -91.000 HIS 133 0.900 -25.894 18.852 24.644 -99.200 -91.000 HIS 136 0.900 -22.708 14.309 20.180 -99.200 -91.000 HIS 137 0.900 -27.255 15.240 21.868 -99.200 -91.000 TRP 144 1.040 -31.585 8.588 14.608 -99.200 -91.000 TRP6 144 1.020 -31.886 9.849 16.574 -99.200 -91.000 PHE 157 1.000 -20.590 29.521 11.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qe9B1 HIS -10 HA -0.11 -0.09 0.22 -0.75 4.63 3.89 2qe9B1 HIS -10 HB2 -0.08 -0.02 0.04 -0.04 3.26 3.15 2qe9B1 HIS -10 HB3 -0.12 -0.03 0.02 -0.04 3.20 3.03 2qe9B1 HIS -10 HD2 -0.79 -0.07 -0.34 -0.04 6.97 5.72 2qe9B1 HIS -10 HE1 -0.06 -0.03 0.00 -0.04 7.75 7.62 2qe9B1 HIS -9 H -0.43 0.10 0.11 -0.55 8.41 7.64 2qe9B1 HIS -9 HA -0.14 0.15 0.78 -0.75 4.63 4.66 2qe9B1 HIS -9 HB2 -0.20 -0.05 0.05 -0.04 3.26 3.02 2qe9B1 HIS -9 HB3 -0.10 0.06 0.01 -0.04 3.20 3.13 2qe9B1 HIS -9 HD2 -0.10 -0.03 0.01 -0.04 6.97 6.81 2qe9B1 HIS -9 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.65 2qe9B1 HIS -8 H 0.12 0.18 0.16 -0.55 8.41 8.32 2qe9B1 HIS -8 HA 0.05 0.13 0.84 -0.75 4.63 4.89 2qe9B1 HIS -8 HB2 0.05 -0.00 0.01 -0.04 3.26 3.28 2qe9B1 HIS -8 HB3 0.09 0.02 0.06 -0.04 3.20 3.32 2qe9B1 HIS -8 HD2 0.14 -0.02 -0.00 -0.04 6.97 7.03 2qe9B1 HIS -8 HE1 0.10 0.05 -0.04 -0.04 7.75 7.81 2qe9B1 HIS -7 H 0.25 0.09 0.11 -0.55 8.41 8.31 2qe9B1 HIS -7 HA 0.06 0.05 0.44 -0.75 4.63 4.42 2qe9B1 HIS -7 HB2 0.06 -0.01 0.11 -0.04 3.26 3.39 2qe9B1 HIS -7 HB3 0.08 -0.02 0.01 -0.04 3.20 3.23 2qe9B1 HIS -7 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 2qe9B1 HIS -7 HE1 0.04 -0.01 0.00 -0.04 7.75 7.75 2qe9B1 GLU -6 H -0.19 0.09 0.15 -0.55 8.60 8.10 2qe9B1 GLU -6 HA 0.11 0.07 0.45 -0.75 4.29 4.17 2qe9B1 GLU -6 HB2 0.09 -0.05 0.11 -0.04 2.09 2.20 2qe9B1 GLU -6 HB3 0.23 0.06 0.01 -0.04 1.99 2.25 2qe9B1 GLU -6 HG2 0.11 0.05 0.07 -0.04 2.34 2.53 2qe9B1 GLU -6 HG3 -0.02 -0.03 0.11 -0.04 2.34 2.36 2qe9B1 ASN -5 H 0.17 0.16 0.21 -0.55 8.53 8.53 2qe9B1 ASN -5 HA 0.15 0.13 0.58 -0.75 4.76 4.87 2qe9B1 ASN -5 HB2 0.13 -0.08 0.15 -0.04 2.88 3.04 2qe9B1 ASN -5 HB3 0.10 0.10 0.13 -0.04 2.79 3.08 2qe9B1 ASN -5 HD21 0.10 0.47 0.14 -0.04 7.03 7.70 2qe9B1 ASN -5 HD22 0.05 -0.05 0.09 -0.04 7.74 7.79 2qe9B1 LEU -4 H 0.12 0.17 0.17 -0.55 8.37 8.28 2qe9B1 LEU -4 HA 0.10 0.13 0.38 -0.75 4.35 4.19 2qe9B1 LEU -4 HB2 0.09 -0.05 0.11 -0.04 1.64 1.75 2qe9B1 LEU -4 HB3 0.06 0.05 -0.00 -0.04 1.64 1.70 2qe9B1 LEU -4 HG 0.05 0.00 0.10 -0.04 1.64 1.76 2qe9B1 LEU -4 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 2qe9B1 LEU -4 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 2qe9B1 TYR -3 H 0.24 0.04 -0.16 -0.55 8.29 7.87 2qe9B1 TYR -3 HA 0.06 0.08 0.42 -0.75 4.56 4.36 2qe9B1 TYR -3 HB2 0.07 -0.00 0.08 -0.04 3.06 3.17 2qe9B1 TYR -3 HB3 0.10 -0.05 0.07 -0.04 2.98 3.06 2qe9B1 TYR -3 HD2 0.12 0.01 -0.07 -0.04 7.15 7.17 2qe9B1 TYR -3 HE2 0.16 0.05 -0.05 -0.04 6.85 6.97 2qe9B1 PHE -2 H 0.37 0.03 -0.23 -0.55 8.34 7.95 2qe9B1 PHE -2 HA -0.14 0.06 0.32 -0.75 4.62 4.11 2qe9B1 PHE -2 HB2 0.15 0.08 0.15 -0.04 3.15 3.48 2qe9B1 PHE -2 HB3 0.08 -0.00 0.15 -0.04 3.06 3.25 2qe9B1 PHE -2 HD2 0.05 -0.04 -0.02 -0.04 7.28 7.23 2qe9B1 PHE -2 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 2qe9B1 PHE -2 HZ 0.02 -0.07 -0.31 -0.04 7.32 6.92 2qe9B1 GLN -1 H 0.12 0.39 -0.15 -0.55 8.47 8.29 2qe9B1 GLN -1 HA -0.14 0.03 0.42 -0.75 4.36 3.92 2qe9B1 GLN -1 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 2qe9B1 GLN -1 HB3 -0.00 -0.03 -0.01 -0.04 2.02 1.94 2qe9B1 GLN -1 HG2 0.09 -0.02 -0.01 -0.04 2.40 2.42 2qe9B1 GLN -1 HG3 0.16 0.11 -0.14 -0.04 2.39 2.48 2qe9B1 GLN -1 HE21 0.12 -0.02 -0.01 -0.04 6.97 7.01 2qe9B1 GLN -1 HE22 0.08 -0.03 -0.01 -0.04 7.69 7.69 2qe9B1 GLY 0 H -0.08 0.46 -0.26 -0.55 8.43 8.00 2qe9B1 GLY 0 HA2 -0.17 -0.01 0.24 -0.51 4.01 3.56 2qe9B1 GLY 0 HA3 -0.12 -0.01 0.22 -0.51 4.01 3.59 2qe9B1 LYS 3 HA -0.05 -0.09 0.33 -0.75 4.32 3.75 2qe9B1 LYS 3 HB2 -0.25 0.15 -0.68 -0.04 1.87 1.04 2qe9B1 LYS 3 HB3 0.05 -0.09 -0.11 -0.04 1.79 1.61 2qe9B1 LYS 3 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.32 2qe9B1 LYS 3 HG3 -0.10 0.14 -0.20 -0.04 1.46 1.26 2qe9B1 LYS 3 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.54 2qe9B1 LYS 3 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2qe9B1 LYS 3 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.81 2qe9B1 LYS 3 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2qe9B1 PHE 4 H -0.06 0.43 0.23 -0.55 8.34 8.39 2qe9B1 PHE 4 HA 0.12 0.07 0.63 -0.75 4.62 4.69 2qe9B1 PHE 4 HB2 -0.25 0.04 0.10 -0.04 3.15 2.99 2qe9B1 PHE 4 HB3 -0.26 -0.04 -0.01 -0.04 3.06 2.71 2qe9B1 PHE 4 HD2 -0.17 0.03 0.07 -0.04 7.28 7.17 2qe9B1 PHE 4 HE2 -0.29 -0.03 0.02 -0.04 7.38 7.05 2qe9B1 PHE 4 HZ -0.26 -0.03 0.01 -0.04 7.32 7.00 2qe9B1 PHE 5 H 0.01 0.24 -0.08 -0.55 8.34 7.97 2qe9B1 PHE 5 HA -0.56 0.06 0.51 -0.75 4.62 3.88 2qe9B1 PHE 5 HB2 -0.57 0.07 0.07 -0.04 3.15 2.67 2qe9B1 PHE 5 HB3 -1.77 0.01 -0.07 -0.04 3.06 1.20 2qe9B1 PHE 5 HD2 -0.26 0.02 -0.01 -0.04 7.28 6.98 2qe9B1 PHE 5 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2qe9B1 PHE 5 HZ 0.01 -0.01 0.00 -0.04 7.32 7.29 2qe9B1 GLU 6 H -0.20 0.19 -0.26 -0.55 8.60 7.79 2qe9B1 GLU 6 HA -0.01 0.02 0.34 -0.75 4.29 3.88 2qe9B1 GLU 6 HB2 -0.04 0.13 0.10 -0.04 2.09 2.24 2qe9B1 GLU 6 HB3 0.02 0.01 0.00 -0.04 1.99 1.98 2qe9B1 GLU 6 HG2 0.10 -0.01 0.03 -0.04 2.34 2.41 2qe9B1 GLU 6 HG3 -0.08 -0.06 0.04 -0.04 2.34 2.19 2qe9B1 TYR 7 H 0.04 0.54 -0.17 -0.55 8.29 8.15 2qe9B1 TYR 7 HA -0.16 0.02 0.48 -0.75 4.56 4.15 2qe9B1 TYR 7 HB2 -0.44 0.01 0.14 -0.04 3.06 2.73 2qe9B1 TYR 7 HB3 0.06 0.10 0.27 -0.04 2.98 3.37 2qe9B1 TYR 7 HD2 -0.11 0.05 0.01 -0.04 7.15 7.06 2qe9B1 TYR 7 HE2 0.05 0.06 -0.27 -0.04 6.85 6.64 2qe9B1 ASN 8 H -0.06 0.63 -0.11 -0.55 8.53 8.45 2qe9B1 ASN 8 HA -0.31 0.00 0.36 -0.75 4.76 4.06 2qe9B1 ASN 8 HB2 -0.30 0.10 0.22 -0.04 2.88 2.86 2qe9B1 ASN 8 HB3 -0.05 -0.07 0.00 -0.04 2.79 2.63 2qe9B1 ASN 8 HD21 -0.18 0.13 0.13 -0.04 7.03 7.07 2qe9B1 ASN 8 HD22 -0.35 -0.05 0.01 -0.04 7.74 7.32 2qe9B1 TRP 9 H -0.09 0.65 -0.12 -0.55 7.97 7.87 2qe9B1 TRP 9 HA 0.05 -0.03 0.36 -0.75 4.62 4.24 2qe9B1 TRP 9 HB2 0.07 0.09 0.12 -0.04 3.23 3.47 2qe9B1 TRP 9 HB3 0.08 -0.06 0.02 -0.04 3.23 3.23 2qe9B1 TRP 9 HD1 0.11 -0.06 -0.10 -0.04 7.22 7.13 2qe9B1 TRP 9 HE1 0.27 -0.02 -0.04 -0.04 10.20 10.36 2qe9B1 TRP 9 HE3 0.09 0.01 -0.08 -0.04 7.59 7.57 2qe9B1 TRP 9 HZ2 0.12 -0.00 -0.08 -0.04 7.44 7.44 2qe9B1 TRP 9 HZ3 0.06 0.00 -0.07 -0.04 7.13 7.08 2qe9B1 TRP 9 HH2 -0.03 0.01 -0.10 -0.04 7.19 7.02 2qe9B1 GLN 10 H 0.11 0.60 -0.11 -0.55 8.47 8.53 2qe9B1 GLN 10 HA 0.10 -0.02 0.45 -0.75 4.36 4.13 2qe9B1 GLN 10 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 2qe9B1 GLN 10 HB3 -0.05 0.13 0.18 -0.04 2.02 2.24 2qe9B1 GLN 10 HG2 -0.03 0.00 -0.23 -0.04 2.40 2.10 2qe9B1 GLN 10 HG3 0.02 -0.07 0.03 -0.04 2.39 2.32 2qe9B1 GLN 10 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 2qe9B1 GLN 10 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.55 2qe9B1 VAL 11 H -0.16 0.67 -0.07 -0.55 8.24 8.13 2qe9B1 VAL 11 HA -0.08 0.02 0.43 -0.75 4.13 3.75 2qe9B1 VAL 11 HB -0.29 0.08 0.14 -0.04 2.12 2.01 2qe9B1 VAL 11 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 2qe9B1 VAL 11 HG23 -0.49 0.04 -0.00 -0.04 0.95 0.46 2qe9B1 ARG 12 H 0.03 0.68 -0.13 -0.55 8.46 8.50 2qe9B1 ARG 12 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 2qe9B1 ARG 12 HB2 0.05 0.10 0.11 -0.04 1.90 2.12 2qe9B1 ARG 12 HB3 0.12 0.12 0.14 -0.04 1.80 2.14 2qe9B1 ARG 12 HG2 -0.70 -0.07 -0.09 -0.04 1.67 0.77 2qe9B1 ARG 12 HG3 -0.23 -0.04 0.02 -0.04 1.67 1.39 2qe9B1 ARG 12 HD2 0.24 0.02 -0.04 -0.04 3.22 3.40 2qe9B1 ARG 12 HD3 0.14 -0.04 -0.03 -0.04 3.22 3.25 2qe9B1 ASP 13 H 0.12 0.57 -0.14 -0.55 8.40 8.41 2qe9B1 ASP 13 HA 0.42 -0.04 0.42 -0.75 4.63 4.66 2qe9B1 ASP 13 HB2 0.12 0.21 0.20 -0.04 2.71 3.19 2qe9B1 ASP 13 HB3 0.14 -0.06 0.03 -0.04 2.70 2.77 2qe9B1 GLN 14 H 0.04 0.50 -0.19 -0.55 8.47 8.27 2qe9B1 GLN 14 HA 0.02 -0.02 0.50 -0.75 4.36 4.11 2qe9B1 GLN 14 HB2 -0.13 0.20 0.18 -0.04 2.15 2.36 2qe9B1 GLN 14 HB3 -0.17 -0.08 0.07 -0.04 2.02 1.80 2qe9B1 GLN 14 HG2 -0.03 -0.07 0.04 -0.04 2.40 2.30 2qe9B1 GLN 14 HG3 -0.01 0.14 0.08 -0.04 2.39 2.56 2qe9B1 GLN 14 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.89 2qe9B1 GLN 14 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 2qe9B1 TRP 15 H 0.13 0.54 -0.10 -0.55 7.97 8.00 2qe9B1 TRP 15 HA 0.07 0.00 0.59 -0.75 4.62 4.53 2qe9B1 TRP 15 HB2 -0.23 0.13 0.17 -0.04 3.23 3.27 2qe9B1 TRP 15 HB3 -0.11 -0.08 0.00 -0.04 3.23 3.01 2qe9B1 TRP 15 HD1 -0.18 0.11 -0.16 -0.04 7.22 6.95 2qe9B1 TRP 15 HE1 -0.21 0.07 -0.10 -0.04 10.20 9.92 2qe9B1 TRP 15 HE3 -0.36 -0.03 0.01 -0.04 7.59 7.16 2qe9B1 TRP 15 HZ2 -0.32 0.13 -0.00 -0.04 7.44 7.20 2qe9B1 TRP 15 HZ3 -2.48 0.05 -0.09 -0.04 7.13 4.57 2qe9B1 TRP 15 HH2 -0.65 0.05 -0.16 -0.04 7.19 6.38 2qe9B1 PHE 16 H 0.12 0.60 -0.06 -0.55 8.34 8.45 2qe9B1 PHE 16 HA 0.26 -0.04 0.40 -0.75 4.62 4.48 2qe9B1 PHE 16 HB2 0.13 0.19 0.18 -0.04 3.15 3.61 2qe9B1 PHE 16 HB3 0.14 -0.07 0.00 -0.04 3.06 3.08 2qe9B1 PHE 16 HD2 0.14 -0.02 -0.02 -0.04 7.28 7.33 2qe9B1 PHE 16 HE2 0.09 -0.04 -0.10 -0.04 7.38 7.29 2qe9B1 PHE 16 HZ 0.06 0.00 -0.10 -0.04 7.32 7.25 2qe9B1 THR 17 H 0.26 0.51 -0.15 -0.55 8.28 8.35 2qe9B1 THR 17 HA 0.16 -0.01 0.43 -0.75 4.39 4.21 2qe9B1 THR 17 HB 0.10 0.14 0.15 -0.04 4.32 4.67 2qe9B1 THR 17 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2qe9B1 TRP 18 H 0.29 0.54 -0.09 -0.55 7.97 8.17 2qe9B1 TRP 18 HA -0.00 0.01 0.47 -0.75 4.62 4.35 2qe9B1 TRP 18 HB2 -0.29 0.05 0.15 -0.04 3.23 3.09 2qe9B1 TRP 18 HB3 -0.01 0.07 0.22 -0.04 3.23 3.47 2qe9B1 TRP 18 HD1 -0.21 0.01 -0.04 -0.04 7.22 6.94 2qe9B1 TRP 18 HE1 -0.03 0.28 -0.15 -0.04 10.20 10.27 2qe9B1 TRP 18 HE3 0.41 0.09 -0.21 -0.04 7.59 7.83 2qe9B1 TRP 18 HZ2 0.19 0.06 -0.12 -0.04 7.44 7.52 2qe9B1 TRP 18 HZ3 0.31 -0.06 -0.10 -0.04 7.13 7.24 2qe9B1 TRP 18 HH2 0.27 0.01 -0.13 -0.04 7.19 7.30 2qe9B1 CYS 19 H 0.57 0.71 -0.15 -0.55 8.50 9.08 2qe9B1 CYS 19 HA 0.16 -0.01 0.32 -0.75 4.58 4.29 2qe9B1 CYS 19 HB2 0.40 0.18 0.12 -0.04 2.97 3.63 2qe9B1 CYS 19 HB3 0.28 -0.14 0.02 -0.04 2.97 3.09 2qe9B1 HIS 20 H 0.22 0.40 -0.54 -0.55 8.41 7.95 2qe9B1 HIS 20 HA 0.03 -0.06 0.42 -0.75 4.63 4.27 2qe9B1 HIS 20 HB2 0.06 0.03 0.16 -0.04 3.26 3.48 2qe9B1 HIS 20 HB3 -0.00 0.11 0.07 -0.04 3.20 3.32 2qe9B1 HIS 20 HD2 0.03 -0.06 0.02 -0.04 6.97 6.92 2qe9B1 HIS 20 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2qe9B1 GLN 21 H -0.14 0.44 -0.25 -0.55 8.47 7.98 2qe9B1 GLN 21 HA -0.08 0.06 0.60 -0.75 4.36 4.18 2qe9B1 GLN 21 HB2 -0.16 -0.06 0.15 -0.04 2.15 2.04 2qe9B1 GLN 21 HB3 -0.16 -0.01 0.11 -0.04 2.02 1.91 2qe9B1 GLN 21 HG2 -0.66 0.24 0.04 -0.04 2.40 1.99 2qe9B1 GLN 21 HG3 -0.41 -0.07 -0.16 -0.04 2.39 1.72 2qe9B1 GLN 21 HE21 -0.69 -0.04 0.02 -0.04 6.97 6.21 2qe9B1 GLN 21 HE22 -1.95 0.15 0.04 -0.04 7.69 5.89 2qe9B1 LEU 22 H -0.15 0.50 -0.29 -0.55 8.37 7.88 2qe9B1 LEU 22 HA -0.11 0.11 0.88 -0.75 4.35 4.48 2qe9B1 LEU 22 HB2 -0.04 0.11 0.06 -0.04 1.64 1.73 2qe9B1 LEU 22 HB3 -0.03 -0.13 0.04 -0.04 1.64 1.48 2qe9B1 LEU 22 HG -0.43 0.03 -0.12 -0.04 1.64 1.09 2qe9B1 LEU 22 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2qe9B1 LEU 22 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 2qe9B1 THR 23 H -0.05 0.09 0.19 -0.55 8.28 7.96 2qe9B1 THR 23 HA -0.06 0.20 0.58 -0.75 4.39 4.36 2qe9B1 THR 23 HB -0.03 -0.06 0.19 -0.04 4.32 4.38 2qe9B1 THR 23 HG23 -0.04 0.06 0.08 -0.04 1.22 1.28 2qe9B1 THR 24 H -0.03 0.19 0.21 -0.55 8.28 8.11 2qe9B1 THR 24 HA 0.02 0.08 0.45 -0.75 4.39 4.19 2qe9B1 THR 24 HB -0.02 0.00 0.13 -0.04 4.32 4.40 2qe9B1 THR 24 HG23 -0.00 -0.00 0.09 -0.04 1.22 1.26 2qe9B1 GLU 25 H -0.02 0.07 -0.11 -0.55 8.60 7.99 2qe9B1 GLU 25 HA -0.01 0.11 0.45 -0.75 4.29 4.09 2qe9B1 GLU 25 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2qe9B1 GLU 25 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 2qe9B1 GLU 26 H -0.01 0.02 -0.21 -0.55 8.60 7.85 2qe9B1 GLU 26 HA -0.01 0.10 0.48 -0.75 4.29 4.11 2qe9B1 GLU 26 HB2 -0.01 0.00 0.18 -0.04 2.09 2.23 2qe9B1 GLU 26 HB3 0.01 0.10 0.03 -0.04 1.99 2.08 2qe9B1 GLU 26 HG2 -0.01 0.09 0.07 -0.04 2.34 2.45 2qe9B1 GLU 26 HG3 -0.02 -0.11 0.08 -0.04 2.34 2.25 2qe9B1 LEU 27 H 0.03 0.54 -0.12 -0.55 8.37 8.27 2qe9B1 LEU 27 HA 0.11 0.02 0.42 -0.75 4.35 4.16 2qe9B1 LEU 27 HB2 0.08 0.07 0.13 -0.04 1.64 1.87 2qe9B1 LEU 27 HB3 0.15 -0.14 0.02 -0.04 1.64 1.63 2qe9B1 LEU 27 HG 0.06 0.13 -0.09 -0.04 1.64 1.70 2qe9B1 LEU 27 HD13 0.09 0.00 -0.09 -0.04 0.93 0.90 2qe9B1 LEU 27 HD23 0.22 0.01 -0.01 -0.04 0.89 1.07 2qe9B1 LEU 28 H 0.03 0.36 -0.35 -0.55 8.37 7.86 2qe9B1 LEU 28 HA 0.09 -0.04 0.70 -0.75 4.35 4.35 2qe9B1 LEU 28 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 2qe9B1 LEU 28 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 2qe9B1 LEU 28 HG 0.08 -0.06 -0.10 -0.04 1.64 1.52 2qe9B1 LEU 28 HD13 -0.03 0.03 -0.00 -0.04 0.93 0.89 2qe9B1 LEU 28 HD23 0.13 -0.03 -0.02 -0.04 0.89 0.93 2qe9B1 LYS 29 H -0.02 0.28 -0.16 -0.55 8.42 7.96 2qe9B1 LYS 29 HA -0.05 -0.08 0.43 -0.75 4.32 3.87 2qe9B1 LYS 29 HB2 -0.04 0.02 0.16 -0.04 1.87 1.97 2qe9B1 LYS 29 HB3 -0.08 0.06 0.17 -0.04 1.79 1.90 2qe9B1 LYS 29 HG2 -0.10 0.19 -0.22 -0.04 1.46 1.30 2qe9B1 LYS 29 HG3 -0.05 -0.08 0.04 -0.04 1.46 1.33 2qe9B1 LYS 29 HD2 -0.04 -0.07 -0.00 -0.04 1.69 1.54 2qe9B1 LYS 29 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2qe9B1 LYS 29 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2qe9B1 LYS 29 HE3 -0.05 0.06 -0.01 -0.04 2.99 2.95 2qe9B1 ASN 30 H -0.07 0.02 0.22 -0.55 8.53 8.16 2qe9B1 ASN 30 HA -0.15 0.16 0.46 -0.75 4.76 4.48 2qe9B1 ASN 30 HB2 -0.05 -0.08 0.14 -0.04 2.88 2.86 2qe9B1 ASN 30 HB3 -0.06 0.05 0.01 -0.04 2.79 2.75 2qe9B1 ASN 30 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 2qe9B1 ASN 30 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.68 2qe9B1 ARG 31 H -0.28 0.75 0.41 -0.55 8.46 8.79 2qe9B1 ARG 31 HA -0.15 0.06 0.72 -0.75 4.34 4.21 2qe9B1 ARG 31 HB2 -1.10 0.04 -0.03 -0.04 1.90 0.77 2qe9B1 ARG 31 HB3 -0.42 -0.09 0.13 -0.04 1.80 1.38 2qe9B1 ARG 31 HG2 -0.34 -0.01 -0.17 -0.04 1.67 1.11 2qe9B1 ARG 31 HG3 -0.54 0.24 -0.19 -0.04 1.67 1.14 2qe9B1 ARG 31 HD2 -1.87 -0.07 -0.06 -0.04 3.22 1.17 2qe9B1 ARG 31 HD3 -0.65 -0.04 -0.02 -0.04 3.22 2.48 2qe9B1 LEU 32 H 0.06 0.13 0.16 -0.55 8.37 8.18 2qe9B1 LEU 32 HA 0.10 0.09 0.70 -0.75 4.35 4.49 2qe9B1 LEU 32 HB2 0.12 0.01 0.13 -0.04 1.64 1.86 2qe9B1 LEU 32 HB3 0.09 -0.01 0.04 -0.04 1.64 1.71 2qe9B1 LEU 32 HG 0.03 -0.02 -0.02 -0.04 1.64 1.59 2qe9B1 LEU 32 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 2qe9B1 LEU 32 HD23 0.04 0.02 -0.05 -0.04 0.89 0.85 2qe9B1 GLY 33 H 0.16 0.13 0.08 -0.55 8.43 8.26 2qe9B1 GLY 33 HA2 0.11 -0.04 0.37 -0.51 4.01 3.94 2qe9B1 GLY 33 HA3 0.22 0.21 0.78 -0.51 4.01 4.71 2qe9B1 GLY 34 H 0.05 0.11 0.12 -0.55 8.43 8.17 2qe9B1 GLY 34 HA2 0.11 0.06 0.34 -0.51 4.01 4.01 2qe9B1 GLY 34 HA3 0.09 -0.00 0.35 -0.51 4.01 3.93 2qe9B1 VAL 35 H 0.07 0.12 0.12 -0.55 8.24 7.99 2qe9B1 VAL 35 HA 0.07 0.18 0.67 -0.75 4.13 4.30 2qe9B1 VAL 35 HB -0.00 0.01 0.13 -0.04 2.12 2.22 2qe9B1 VAL 35 HG13 -0.56 0.00 -0.04 -0.04 0.97 0.33 2qe9B1 VAL 35 HG23 -0.33 0.00 -0.13 -0.04 0.95 0.45 2qe9B1 GLU 36 H 0.33 0.48 -0.31 -0.55 8.60 8.55 2qe9B1 GLU 36 HA 0.12 0.19 0.24 -0.75 4.29 4.08 2qe9B1 GLU 36 HB2 0.04 0.06 -0.24 -0.04 2.09 1.91 2qe9B1 GLU 36 HB3 -0.03 -0.08 0.09 -0.04 1.99 1.93 2qe9B1 GLU 36 HG2 0.10 0.04 0.03 -0.04 2.34 2.47 2qe9B1 GLU 36 HG3 0.09 -0.03 -0.22 -0.04 2.34 2.13 2qe9B1 ASN 37 H 0.06 0.31 -0.00 -0.55 8.53 8.35 2qe9B1 ASN 37 HA -0.45 0.35 0.73 -0.75 4.76 4.64 2qe9B1 ASN 37 HB2 -0.04 0.08 -0.12 -0.04 2.88 2.76 2qe9B1 ASN 37 HB3 -0.08 0.10 -0.39 -0.04 2.79 2.38 2qe9B1 ASN 37 HD21 0.13 -0.08 0.02 -0.04 7.03 7.06 2qe9B1 ASN 37 HD22 0.02 0.05 -0.05 -0.04 7.74 7.72 2qe9B1 ILE 38 H -0.08 0.39 0.13 -0.55 8.25 8.14 2qe9B1 ILE 38 HA 0.32 0.02 0.35 -0.75 4.18 4.13 2qe9B1 ILE 38 HB 0.18 0.09 0.21 -0.04 1.89 2.33 2qe9B1 ILE 38 HG12 0.46 -0.04 -0.01 -0.04 1.49 1.86 2qe9B1 ILE 38 HG13 0.05 0.03 0.03 -0.04 1.21 1.28 2qe9B1 ILE 38 HG23 0.33 -0.01 -0.13 -0.04 0.93 1.08 2qe9B1 ILE 38 HD13 0.39 0.03 -0.08 -0.04 0.88 1.18 2qe9B1 LEU 39 H 0.17 0.70 0.07 -0.55 8.37 8.75 2qe9B1 LEU 39 HA 0.25 0.05 0.38 -0.75 4.35 4.28 2qe9B1 LEU 39 HB2 0.22 0.02 -0.08 -0.04 1.64 1.76 2qe9B1 LEU 39 HB3 0.37 0.04 -0.08 -0.04 1.64 1.93 2qe9B1 LEU 39 HG 0.48 0.03 -0.17 -0.04 1.64 1.94 2qe9B1 LEU 39 HD13 0.27 -0.00 -0.19 -0.04 0.93 0.97 2qe9B1 LEU 39 HD23 0.19 -0.02 -0.36 -0.04 0.89 0.65 2qe9B1 TYR 40 H 0.17 0.18 -0.23 -0.55 8.29 7.85 2qe9B1 TYR 40 HA -0.80 0.04 0.47 -0.75 4.56 3.51 2qe9B1 TYR 40 HB2 -0.62 0.02 0.07 -0.04 3.06 2.49 2qe9B1 TYR 40 HB3 -0.21 0.12 0.07 -0.04 2.98 2.91 2qe9B1 TYR 40 HD2 -0.99 0.15 0.08 -0.04 7.15 6.36 2qe9B1 TYR 40 HE2 -0.04 -0.01 0.02 -0.04 6.85 6.77 2qe9B1 THR 41 H 0.06 0.50 -0.28 -0.55 8.28 8.00 2qe9B1 THR 41 HA -0.25 -0.03 0.47 -0.75 4.39 3.82 2qe9B1 THR 41 HB 0.07 0.19 0.11 -0.04 4.32 4.65 2qe9B1 THR 41 HG23 -0.20 -0.01 -0.12 -0.04 1.22 0.85 2qe9B1 LEU 42 H 0.05 0.47 -0.16 -0.55 8.37 8.18 2qe9B1 LEU 42 HA -0.05 0.03 0.43 -0.75 4.35 4.00 2qe9B1 LEU 42 HB2 0.22 0.10 0.15 -0.04 1.64 2.07 2qe9B1 LEU 42 HB3 0.20 -0.04 -0.01 -0.04 1.64 1.76 2qe9B1 LEU 42 HG -0.01 0.08 0.03 -0.04 1.64 1.70 2qe9B1 LEU 42 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.97 2qe9B1 LEU 42 HD23 -0.30 -0.01 -0.02 -0.04 0.89 0.51 2qe9B1 PHE 43 H 0.22 0.57 -0.06 -0.55 8.34 8.51 2qe9B1 PHE 43 HA 0.08 0.01 0.39 -0.75 4.62 4.35 2qe9B1 PHE 43 HB2 0.25 0.07 0.11 -0.04 3.15 3.54 2qe9B1 PHE 43 HB3 -0.16 0.06 0.16 -0.04 3.06 3.08 2qe9B1 PHE 43 HD2 0.09 0.04 -0.12 -0.04 7.28 7.25 2qe9B1 PHE 43 HE2 -0.02 0.02 -0.16 -0.04 7.38 7.17 2qe9B1 PHE 43 HZ 0.16 0.07 -0.64 -0.04 7.32 6.87 2qe9B1 HIS 44 H -0.10 0.70 -0.18 -0.55 8.41 8.29 2qe9B1 HIS 44 HA -0.22 -0.04 0.44 -0.75 4.63 4.07 2qe9B1 HIS 44 HB2 -0.84 0.02 0.13 -0.04 3.26 2.54 2qe9B1 HIS 44 HB3 -0.49 0.13 0.21 -0.04 3.20 3.01 2qe9B1 HIS 44 HD2 -1.05 0.01 -0.05 -0.04 6.97 5.84 2qe9B1 HIS 44 HE1 0.06 0.00 -0.02 -0.04 7.75 7.75 2qe9B1 ILE 45 H -0.12 0.60 -0.12 -0.55 8.25 8.06 2qe9B1 ILE 45 HA -0.02 -0.02 0.43 -0.75 4.18 3.82 2qe9B1 ILE 45 HB -0.05 0.17 0.20 -0.04 1.89 2.17 2qe9B1 ILE 45 HG12 -0.08 -0.06 0.04 -0.04 1.49 1.35 2qe9B1 ILE 45 HG13 -0.17 0.09 0.09 -0.04 1.21 1.18 2qe9B1 ILE 45 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 2qe9B1 ILE 45 HD13 -0.15 -0.03 -0.07 -0.04 0.88 0.59 2qe9B1 ILE 46 H -0.06 0.54 -0.13 -0.55 8.25 8.05 2qe9B1 ILE 46 HA 0.08 -0.01 0.38 -0.75 4.18 3.88 2qe9B1 ILE 46 HB -0.15 0.14 0.16 -0.04 1.89 2.00 2qe9B1 ILE 46 HG12 0.14 -0.06 0.03 -0.04 1.49 1.56 2qe9B1 ILE 46 HG13 0.10 0.09 0.08 -0.04 1.21 1.43 2qe9B1 ILE 46 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2qe9B1 ILE 46 HD13 0.24 -0.04 -0.08 -0.04 0.88 0.96 2qe9B1 ASP 47 H -0.34 0.71 -0.08 -0.55 8.40 8.14 2qe9B1 ASP 47 HA -0.16 -0.01 0.38 -0.75 4.63 4.09 2qe9B1 ASP 47 HB2 -0.85 0.05 0.07 -0.04 2.71 1.95 2qe9B1 ASP 47 HB3 -0.29 0.05 0.19 -0.04 2.70 2.61 2qe9B1 VAL 48 H -0.22 0.69 -0.01 -0.55 8.24 8.15 2qe9B1 VAL 48 HA -0.19 -0.02 0.42 -0.75 4.13 3.58 2qe9B1 VAL 48 HB -0.23 0.12 0.15 -0.04 2.12 2.12 2qe9B1 VAL 48 HG13 -0.21 -0.02 -0.10 -0.04 0.97 0.60 2qe9B1 VAL 48 HG23 -0.43 0.01 0.05 -0.04 0.95 0.54 2qe9B1 GLU 49 H 0.06 0.62 -0.13 -0.55 8.60 8.61 2qe9B1 GLU 49 HA 0.26 -0.03 0.38 -0.75 4.29 4.14 2qe9B1 GLU 49 HB2 0.22 0.06 0.13 -0.04 2.09 2.45 2qe9B1 GLU 49 HB3 0.22 0.10 0.15 -0.04 1.99 2.42 2qe9B1 GLU 49 HG2 0.36 -0.03 -0.22 -0.04 2.34 2.41 2qe9B1 GLU 49 HG3 0.42 -0.05 0.01 -0.04 2.34 2.68 2qe9B1 TYR 50 H 0.15 0.59 -0.09 -0.55 8.29 8.39 2qe9B1 TYR 50 HA -0.05 -0.02 0.46 -0.75 4.56 4.20 2qe9B1 TYR 50 HB2 -0.23 0.01 0.12 -0.04 3.06 2.92 2qe9B1 TYR 50 HB3 -0.37 0.11 0.14 -0.04 2.98 2.81 2qe9B1 TYR 50 HD2 -0.48 0.00 -0.00 -0.04 7.15 6.62 2qe9B1 TYR 50 HE2 -0.26 0.01 0.00 -0.04 6.85 6.57 2qe9B1 SER 51 H -0.08 0.62 -0.08 -0.55 8.46 8.38 2qe9B1 SER 51 HA -0.23 0.09 0.43 -0.75 4.49 4.01 2qe9B1 SER 51 HB2 -0.48 0.02 0.10 -0.04 3.95 3.54 2qe9B1 SER 51 HB3 -0.53 -0.08 0.01 -0.04 3.93 3.28 2qe9B1 TRP 52 H 0.16 0.55 -0.12 -0.55 7.97 8.01 2qe9B1 TRP 52 HA 0.24 0.02 0.53 -0.75 4.62 4.65 2qe9B1 TRP 52 HB2 0.10 0.18 0.15 -0.04 3.23 3.62 2qe9B1 TRP 52 HB3 0.12 -0.06 -0.02 -0.04 3.23 3.23 2qe9B1 TRP 52 HD1 0.03 0.17 -0.01 -0.04 7.22 7.37 2qe9B1 TRP 52 HE1 0.09 -0.02 -0.04 -0.04 10.20 10.19 2qe9B1 TRP 52 HE3 0.13 -0.01 0.01 -0.04 7.59 7.68 2qe9B1 TRP 52 HZ2 0.14 -0.00 -0.06 -0.04 7.44 7.48 2qe9B1 TRP 52 HZ3 0.14 0.02 -0.11 -0.04 7.13 7.14 2qe9B1 TRP 52 HH2 0.24 -0.00 -0.09 -0.04 7.19 7.30 2qe9B1 ILE 53 H 0.17 0.51 -0.08 -0.55 8.25 8.29 2qe9B1 ILE 53 HA 0.08 0.01 0.53 -0.75 4.18 4.04 2qe9B1 ILE 53 HB 0.02 0.09 0.16 -0.04 1.89 2.13 2qe9B1 ILE 53 HG12 0.22 0.13 0.09 -0.04 1.49 1.88 2qe9B1 ILE 53 HG13 0.20 -0.05 0.00 -0.04 1.21 1.32 2qe9B1 ILE 53 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 2qe9B1 ILE 53 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.90 2qe9B1 ARG 54 H -0.25 0.65 -0.14 -0.55 8.46 8.17 2qe9B1 ARG 54 HA -0.17 -0.04 0.48 -0.75 4.34 3.86 2qe9B1 ARG 54 HB2 -0.25 0.14 0.15 -0.04 1.90 1.89 2qe9B1 ARG 54 HB3 -0.19 0.05 -0.05 -0.04 1.80 1.57 2qe9B1 ARG 54 HG2 -1.13 0.01 0.07 -0.04 1.67 0.58 2qe9B1 ARG 54 HG3 -0.93 0.03 0.00 -0.04 1.67 0.73 2qe9B1 ARG 54 HD2 -0.22 -0.10 0.03 -0.04 3.22 2.89 2qe9B1 ARG 54 HD3 -0.41 -0.07 -0.00 -0.04 3.22 2.69 2qe9B1 ALA 55 H 0.01 0.38 -0.21 -0.55 8.40 8.04 2qe9B1 ALA 55 HA -0.07 0.10 0.53 -0.75 4.34 4.15 2qe9B1 ALA 55 HB3 -0.03 0.05 0.13 -0.04 1.41 1.51 2qe9B1 ILE 56 H 0.06 0.54 -0.11 -0.55 8.25 8.19 2qe9B1 ILE 56 HA -0.02 0.00 0.43 -0.75 4.18 3.84 2qe9B1 ILE 56 HB -0.07 0.14 0.20 -0.04 1.89 2.12 2qe9B1 ILE 56 HG12 0.03 -0.07 0.02 -0.04 1.49 1.42 2qe9B1 ILE 56 HG13 0.15 0.12 0.05 -0.04 1.21 1.49 2qe9B1 ILE 56 HG23 -0.57 -0.02 -0.10 -0.04 0.93 0.20 2qe9B1 ILE 56 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.82 2qe9B1 GLN 57 H -0.06 0.41 -0.17 -0.55 8.47 8.10 2qe9B1 GLN 57 HA 0.05 0.00 0.41 -0.75 4.36 4.06 2qe9B1 GLN 57 HB2 -0.03 0.09 0.14 -0.04 2.15 2.30 2qe9B1 GLN 57 HB3 0.02 -0.06 0.01 -0.04 2.02 1.94 2qe9B1 GLN 57 HG2 0.06 -0.03 0.04 -0.04 2.40 2.43 2qe9B1 GLN 57 HG3 -0.01 0.10 0.05 -0.04 2.39 2.49 2qe9B1 GLN 57 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.80 2qe9B1 GLN 57 HE22 -0.10 0.07 -0.08 -0.04 7.69 7.54 2qe9B1 GLY 58 H -0.02 0.27 -0.60 -0.55 8.43 7.53 2qe9B1 GLY 58 HA2 -0.03 0.09 0.32 -0.51 4.01 3.88 2qe9B1 GLY 58 HA3 0.00 0.01 0.50 -0.51 4.01 4.01 2qe9B1 LYS 59 H -0.03 0.43 -0.01 -0.55 8.42 8.26 2qe9B1 LYS 59 HA -0.01 0.05 0.56 -0.75 4.32 4.17 2qe9B1 LYS 59 HB2 -0.05 0.04 0.05 -0.04 1.87 1.87 2qe9B1 LYS 59 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 2qe9B1 LYS 59 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 2qe9B1 LYS 59 HG3 -0.00 -0.01 -0.16 -0.04 1.46 1.24 2qe9B1 LYS 59 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.62 2qe9B1 LYS 59 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2qe9B1 LYS 59 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2qe9B1 LYS 59 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 2qe9B1 GLU 60 H 0.00 0.04 0.11 -0.55 8.60 8.21 2qe9B1 GLU 60 HA -0.00 0.03 0.38 -0.75 4.29 3.95 2qe9B1 ASP 61 H 0.03 0.03 0.09 -0.55 8.40 8.01 2qe9B1 ASP 61 HA 0.07 0.16 0.26 -0.75 4.63 4.36 2qe9B1 ASP 61 HB2 0.14 0.02 0.09 -0.04 2.71 2.91 2qe9B1 ASP 61 HB3 0.09 -0.13 0.13 -0.04 2.70 2.75 2qe9B1 ILE 62 H 0.05 0.00 -0.02 -0.55 8.25 7.74 2qe9B1 ILE 62 HA 0.06 -0.05 0.30 -0.75 4.18 3.73 2qe9B1 ALA 63 H 0.06 0.06 0.02 -0.55 8.40 7.99 2qe9B1 ALA 63 HA 0.04 0.15 0.61 -0.75 4.34 4.39 2qe9B1 ALA 63 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 2qe9B1 VAL 64 H 0.15 0.19 0.14 -0.55 8.24 8.17 2qe9B1 VAL 64 HA 0.25 0.04 0.48 -0.75 4.13 4.14 2qe9B1 VAL 64 HB 0.19 0.00 0.08 -0.04 2.12 2.35 2qe9B1 VAL 64 HG13 0.34 -0.02 -0.21 -0.04 0.97 1.05 2qe9B1 VAL 64 HG23 0.29 0.03 -0.00 -0.04 0.95 1.23 2qe9B1 GLN 65 H 0.32 0.15 0.12 -0.55 8.47 8.52 2qe9B1 GLN 65 HA 0.24 0.17 0.73 -0.75 4.36 4.75 2qe9B1 GLN 65 HB2 0.12 -0.04 0.11 -0.04 2.15 2.30 2qe9B1 GLN 65 HB3 0.08 -0.06 0.02 -0.04 2.02 2.02 2qe9B1 GLN 65 HG2 0.14 0.08 -0.01 -0.04 2.40 2.57 2qe9B1 GLN 65 HG3 0.08 0.01 -0.00 -0.04 2.39 2.44 2qe9B1 GLN 65 HE21 0.10 -0.06 -0.14 -0.04 6.97 6.83 2qe9B1 GLN 65 HE22 0.14 0.42 -0.41 -0.04 7.69 7.79 2qe9B1 PHE 66 H 0.08 0.22 0.11 -0.55 8.34 8.20 2qe9B1 PHE 66 HA -1.15 0.10 0.28 -0.75 4.62 3.10 2qe9B1 PHE 66 HB2 -0.57 0.05 0.08 -0.04 3.15 2.67 2qe9B1 PHE 66 HB3 -0.33 -0.00 0.07 -0.04 3.06 2.76 2qe9B1 PHE 66 HD2 -0.63 0.00 -0.01 -0.04 7.28 6.60 2qe9B1 PHE 66 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.30 2qe9B1 PHE 66 HZ 0.07 -0.06 -0.14 -0.04 7.32 7.15 2qe9B1 ALA 67 H -0.08 0.06 -0.28 -0.55 8.40 7.56 2qe9B1 ALA 67 HA -0.31 0.08 0.31 -0.75 4.34 3.65 2qe9B1 ALA 67 HB3 -0.09 0.01 0.01 -0.04 1.41 1.31 2qe9B1 ASP 68 H -0.02 0.38 -0.35 -0.55 8.40 7.86 2qe9B1 ASP 68 HA -0.21 0.12 0.62 -0.75 4.63 4.41 2qe9B1 ASP 68 HB2 -0.02 0.10 0.06 -0.04 2.71 2.80 2qe9B1 ASP 68 HB3 -0.36 -0.01 0.13 -0.04 2.70 2.42 2qe9B1 TYR 69 H -0.15 0.63 -0.46 -0.55 8.29 7.76 2qe9B1 TYR 69 HA -0.02 0.03 0.68 -0.75 4.56 4.51 2qe9B1 TYR 69 HB2 0.10 0.03 0.06 -0.04 3.06 3.20 2qe9B1 TYR 69 HB3 0.21 -0.07 -0.03 -0.04 2.98 3.05 2qe9B1 TYR 69 HD2 0.11 0.09 -0.23 -0.04 7.15 7.08 2qe9B1 TYR 69 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.80 2qe9B1 GLN 70 H -0.15 0.19 -0.10 -0.55 8.47 7.86 2qe9B1 GLN 70 HA -0.29 0.19 0.60 -0.75 4.36 4.10 2qe9B1 GLN 70 HB2 -0.16 -0.00 0.04 -0.04 2.15 2.00 2qe9B1 GLN 70 HB3 -0.17 -0.02 0.15 -0.04 2.02 1.94 2qe9B1 GLN 70 HG2 -0.36 0.06 -0.12 -0.04 2.40 1.94 2qe9B1 GLN 70 HG3 -0.24 0.02 0.03 -0.04 2.39 2.16 2qe9B1 GLN 70 HE21 -2.03 -0.09 -0.24 -0.04 6.97 4.58 2qe9B1 GLN 70 HE22 -1.17 0.49 -0.34 -0.04 7.69 6.62 2qe9B1 THR 71 H 0.04 0.14 -0.25 -0.55 8.28 7.66 2qe9B1 THR 71 HA 0.04 0.26 0.81 -0.75 4.39 4.74 2qe9B1 THR 71 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 2qe9B1 THR 71 HG23 -0.03 0.04 -0.16 -0.04 1.22 1.02 2qe9B1 LEU 72 H 0.07 0.23 0.12 -0.55 8.37 8.26 2qe9B1 LEU 72 HA 0.19 0.11 0.41 -0.75 4.35 4.31 2qe9B1 LEU 72 HB2 0.13 0.08 0.08 -0.04 1.64 1.89 2qe9B1 LEU 72 HB3 0.08 -0.03 0.12 -0.04 1.64 1.76 2qe9B1 LEU 72 HG 0.15 -0.04 -0.19 -0.04 1.64 1.52 2qe9B1 LEU 72 HD13 0.39 0.00 0.04 -0.04 0.93 1.32 2qe9B1 LEU 72 HD23 0.18 0.11 -0.18 -0.04 0.89 0.96 2qe9B1 ASN 73 H 0.04 0.11 -0.08 -0.55 8.53 8.05 2qe9B1 ASN 73 HA -0.02 0.12 0.37 -0.75 4.76 4.48 2qe9B1 ASN 73 HB2 0.01 -0.05 0.05 -0.04 2.88 2.85 2qe9B1 ASN 73 HB3 -0.00 0.07 -0.02 -0.04 2.79 2.80 2qe9B1 ASN 73 HD21 0.04 0.06 0.01 -0.04 7.03 7.11 2qe9B1 ASN 73 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 2qe9B1 LYS 74 H 0.04 0.04 -0.32 -0.55 8.42 7.62 2qe9B1 LYS 74 HA 0.06 0.11 0.50 -0.75 4.32 4.23 2qe9B1 LYS 74 HB2 0.08 -0.10 0.07 -0.04 1.87 1.89 2qe9B1 LYS 74 HB3 0.12 0.11 0.07 -0.04 1.79 2.04 2qe9B1 LYS 74 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 2qe9B1 LYS 74 HG3 -0.01 -0.10 -0.01 -0.04 1.46 1.31 2qe9B1 LYS 74 HD2 -0.08 -0.00 -0.01 -0.04 1.69 1.56 2qe9B1 LYS 74 HD3 -0.10 -0.15 0.01 -0.04 1.68 1.40 2qe9B1 LYS 74 HE2 -0.34 0.16 0.14 -0.04 2.99 2.91 2qe9B1 LYS 74 HE3 -0.14 -0.04 0.03 -0.04 2.99 2.80 2qe9B1 VAL 75 H 0.16 0.51 -0.10 -0.55 8.24 8.26 2qe9B1 VAL 75 HA 0.22 0.04 0.47 -0.75 4.13 4.10 2qe9B1 VAL 75 HB 0.26 0.06 0.12 -0.04 2.12 2.53 2qe9B1 VAL 75 HG13 0.39 -0.01 -0.14 -0.04 0.97 1.16 2qe9B1 VAL 75 HG23 0.42 0.02 0.00 -0.04 0.95 1.36 2qe9B1 LYS 76 H -0.14 0.65 -0.06 -0.55 8.42 8.32 2qe9B1 LYS 76 HA -1.10 0.02 0.44 -0.75 4.32 2.92 2qe9B1 LYS 76 HB2 -0.66 0.03 0.08 -0.04 1.87 1.28 2qe9B1 LYS 76 HB3 -0.25 0.05 0.11 -0.04 1.79 1.67 2qe9B1 SER 77 H -0.09 0.49 -0.20 -0.55 8.46 8.11 2qe9B1 SER 77 HA -0.12 0.02 0.48 -0.75 4.49 4.12 2qe9B1 SER 77 HB2 -0.00 0.08 0.17 -0.04 3.95 4.16 2qe9B1 SER 77 HB3 -0.05 -0.04 0.04 -0.04 3.93 3.84 2qe9B1 LEU 78 H -0.05 0.49 -0.18 -0.55 8.37 8.09 2qe9B1 LEU 78 HA -0.37 -0.00 0.41 -0.75 4.35 3.63 2qe9B1 LEU 78 HB2 -0.23 0.07 0.13 -0.04 1.64 1.57 2qe9B1 LEU 78 HB3 -0.17 0.13 0.14 -0.04 1.64 1.70 2qe9B1 LEU 78 HG -0.53 -0.01 -0.17 -0.04 1.64 0.88 2qe9B1 LEU 78 HD13 -0.62 -0.01 0.00 -0.04 0.93 0.25 2qe9B1 LEU 78 HD23 -0.56 -0.01 -0.07 -0.04 0.89 0.21 2qe9B1 SER 79 H -0.13 0.53 -0.14 -0.55 8.46 8.16 2qe9B1 SER 79 HA -0.04 -0.01 0.43 -0.75 4.49 4.12 2qe9B1 SER 79 HB2 0.19 0.03 0.11 -0.04 3.95 4.24 2qe9B1 SER 79 HB3 -0.07 0.19 0.15 -0.04 3.93 4.16 2qe9B1 ASN 80 H -0.16 0.44 -0.20 -0.55 8.53 8.06 2qe9B1 ASN 80 HA -0.13 -0.01 0.42 -0.75 4.76 4.29 2qe9B1 ASN 80 HB2 -0.12 0.14 0.16 -0.04 2.88 3.03 2qe9B1 ASN 80 HB3 -0.09 -0.06 0.02 -0.04 2.79 2.62 2qe9B1 ASN 80 HD21 -0.08 -0.04 -0.03 -0.04 7.03 6.84 2qe9B1 ASN 80 HD22 -0.08 -0.03 -0.01 -0.04 7.74 7.58 2qe9B1 THR 81 H -0.27 0.50 -0.13 -0.55 8.28 7.83 2qe9B1 THR 81 HA -0.14 -0.01 0.39 -0.75 4.39 3.88 2qe9B1 THR 81 HB -0.73 0.13 0.17 -0.04 4.32 3.84 2qe9B1 THR 81 HG23 -0.16 -0.03 -0.04 -0.04 1.22 0.95 2qe9B1 PHE 82 H -0.33 0.42 -0.20 -0.55 8.34 7.67 2qe9B1 PHE 82 HA -0.20 0.10 0.59 -0.75 4.62 4.36 2qe9B1 PHE 82 HB2 -0.22 0.11 0.06 -0.04 3.15 3.06 2qe9B1 PHE 82 HB3 -0.27 -0.08 0.08 -0.04 3.06 2.75 2qe9B1 PHE 82 HD2 -0.45 0.01 -0.08 -0.04 7.28 6.71 2qe9B1 PHE 82 HE2 -0.31 -0.03 -0.07 -0.04 7.38 6.93 2qe9B1 PHE 82 HZ -0.21 -0.05 -0.02 -0.04 7.32 7.00 2qe9B1 ARG 83 H -0.09 0.40 -0.17 -0.55 8.46 8.05 2qe9B1 ARG 83 HA -0.24 0.01 0.32 -0.75 4.34 3.67 2qe9B1 ARG 83 HB2 -0.26 0.13 0.14 -0.04 1.90 1.86 2qe9B1 ARG 83 HB3 -0.16 0.06 0.14 -0.04 1.80 1.80 2qe9B1 ARG 83 HG2 -0.30 0.02 -0.03 -0.04 1.67 1.31 2qe9B1 ARG 83 HG3 -0.26 -0.03 -0.26 -0.04 1.67 1.07 2qe9B1 ARG 83 HD2 -1.13 -0.00 -0.04 -0.04 3.22 2.00 2qe9B1 ARG 83 HD3 -1.01 -0.09 0.04 -0.04 3.22 2.11 2qe9B1 THR 84 H -0.05 0.28 -0.10 -0.55 8.28 7.86 2qe9B1 THR 84 HA -0.02 0.04 0.45 -0.75 4.39 4.12 2qe9B1 THR 84 HB 0.02 0.01 0.05 -0.04 4.32 4.35 2qe9B1 THR 84 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 2qe9B1 GLU 85 H 0.07 0.21 -0.20 -0.55 8.60 8.13 2qe9B1 GLU 85 HA 0.09 0.03 0.41 -0.75 4.29 4.06 2qe9B1 GLU 85 HB2 0.15 0.00 0.12 -0.04 2.09 2.32 2qe9B1 GLU 85 HB3 0.24 0.14 0.14 -0.04 1.99 2.47 2qe9B1 GLU 85 HG2 0.14 -0.01 -0.15 -0.04 2.34 2.27 2qe9B1 GLU 85 HG3 0.11 -0.03 0.05 -0.04 2.34 2.43 2qe9B1 ILE 86 H 0.11 0.59 -0.07 -0.55 8.25 8.32 2qe9B1 ILE 86 HA 0.13 -0.01 0.37 -0.75 4.18 3.92 2qe9B1 ILE 86 HB 0.04 0.10 0.12 -0.04 1.89 2.11 2qe9B1 ILE 86 HG12 0.24 -0.04 -0.01 -0.04 1.49 1.64 2qe9B1 ILE 86 HG13 0.28 0.10 0.03 -0.04 1.21 1.57 2qe9B1 ILE 86 HG23 0.35 -0.02 -0.12 -0.04 0.93 1.10 2qe9B1 ILE 86 HD13 0.25 -0.02 -0.13 -0.04 0.88 0.93 2qe9B1 ILE 87 H 0.04 0.66 -0.06 -0.55 8.25 8.34 2qe9B1 ILE 87 HA 0.22 -0.01 0.41 -0.75 4.18 4.05 2qe9B1 ILE 87 HB 0.06 0.09 0.17 -0.04 1.89 2.17 2qe9B1 ILE 87 HG12 0.34 -0.05 0.01 -0.04 1.49 1.76 2qe9B1 ILE 87 HG13 -0.09 0.12 0.06 -0.04 1.21 1.26 2qe9B1 ILE 87 HG23 0.14 -0.01 -0.10 -0.04 0.93 0.91 2qe9B1 ILE 87 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.77 2qe9B1 ASP 88 H 0.08 0.58 -0.10 -0.55 8.40 8.42 2qe9B1 ASP 88 HA 0.08 -0.02 0.41 -0.75 4.63 4.36 2qe9B1 ASP 88 HB2 0.08 0.12 0.19 -0.04 2.71 3.06 2qe9B1 ASP 88 HB3 0.07 -0.04 0.04 -0.04 2.70 2.72 2qe9B1 VAL 89 H 0.10 0.59 -0.10 -0.55 8.24 8.28 2qe9B1 VAL 89 HA 0.16 0.01 0.37 -0.75 4.13 3.91 2qe9B1 VAL 89 HB 0.07 0.07 0.13 -0.04 2.12 2.35 2qe9B1 VAL 89 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.82 2qe9B1 VAL 89 HG23 0.06 0.07 0.01 -0.04 0.95 1.05 2qe9B1 LEU 90 H 0.11 0.60 -0.07 -0.55 8.37 8.46 2qe9B1 LEU 90 HA 0.15 0.01 0.40 -0.75 4.35 4.15 2qe9B1 LEU 90 HB2 0.13 0.10 0.17 -0.04 1.64 2.00 2qe9B1 LEU 90 HB3 0.14 -0.04 -0.00 -0.04 1.64 1.70 2qe9B1 LEU 90 HG -0.04 0.15 0.08 -0.04 1.64 1.78 2qe9B1 LEU 90 HD13 -0.50 -0.03 -0.06 -0.04 0.93 0.29 2qe9B1 LEU 90 HD23 -0.23 -0.02 -0.00 -0.04 0.89 0.59 2qe9B1 GLN 91 H 0.16 0.60 -0.13 -0.55 8.47 8.56 2qe9B1 GLN 91 HA -0.01 -0.02 0.39 -0.75 4.36 3.96 2qe9B1 GLN 91 HB2 0.08 0.13 0.17 -0.04 2.15 2.49 2qe9B1 GLN 91 HB3 0.04 -0.07 0.02 -0.04 2.02 1.97 2qe9B1 GLN 91 HG2 0.19 -0.07 0.03 -0.04 2.40 2.50 2qe9B1 GLN 91 HG3 0.19 0.15 0.07 -0.04 2.39 2.76 2qe9B1 GLN 91 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.95 2qe9B1 GLN 91 HE22 0.14 -0.01 -0.02 -0.04 7.69 7.75 2qe9B1 THR 92 H 0.09 0.61 -0.12 -0.55 8.28 8.32 2qe9B1 THR 92 HA -0.04 -0.02 0.48 -0.75 4.39 4.05 2qe9B1 THR 92 HB 0.21 0.13 0.14 -0.04 4.32 4.76 2qe9B1 THR 92 HG23 -0.12 -0.03 0.01 -0.04 1.22 1.04 2qe9B1 HIS 93 H 0.15 0.43 -0.47 -0.55 8.41 7.98 2qe9B1 HIS 93 HA -0.00 0.02 0.75 -0.75 4.63 4.64 2qe9B1 HIS 93 HB2 0.07 0.12 0.13 -0.04 3.26 3.55 2qe9B1 HIS 93 HB3 0.07 -0.12 0.17 -0.04 3.20 3.28 2qe9B1 HIS 93 HD2 0.04 0.17 -0.06 -0.04 6.97 7.07 2qe9B1 HIS 93 HE1 0.03 0.06 -0.01 -0.04 7.75 7.79 2qe9B1 SER 94 H -0.17 0.25 -0.26 -0.55 8.46 7.74 2qe9B1 SER 94 HA -0.26 0.16 0.67 -0.75 4.49 4.30 2qe9B1 SER 94 HB2 -1.51 -0.17 0.18 -0.04 3.95 2.42 2qe9B1 SER 94 HB3 -1.24 0.15 0.11 -0.04 3.93 2.91 2qe9B1 ASP 95 H -0.05 0.10 -0.20 -0.55 8.40 7.70 2qe9B1 ASP 95 HA -0.05 0.15 0.44 -0.75 4.63 4.41 2qe9B1 ASP 95 HB2 -0.07 -0.07 0.17 -0.04 2.71 2.70 2qe9B1 ASP 95 HB3 -0.08 0.13 0.07 -0.04 2.70 2.78 2qe9B1 GLN 96 H -0.04 0.16 0.15 -0.55 8.47 8.20 2qe9B1 GLN 96 HA -0.04 0.00 0.49 -0.75 4.36 4.05 2qe9B1 GLN 96 HB2 -0.04 0.00 0.11 -0.04 2.15 2.17 2qe9B1 GLN 96 HB3 -0.05 0.00 0.18 -0.04 2.02 2.11 2qe9B1 GLN 96 HG2 0.00 0.00 0.06 -0.04 2.40 2.42 2qe9B1 GLN 96 HG3 -0.02 0.00 0.08 -0.04 2.39 2.41 2qe9B1 GLN 96 HE21 -0.04 0.03 0.03 -0.04 6.97 6.95 2qe9B1 GLN 96 HE22 -0.06 0.02 0.05 -0.04 7.69 7.66 2qe9B1 ILE 97 H -0.02 0.14 -0.37 -0.55 8.25 7.45 2qe9B1 ILE 97 HA -0.03 0.12 0.54 -0.75 4.18 4.05 2qe9B1 ILE 97 HB -0.01 0.06 0.16 -0.04 1.89 2.06 2qe9B1 ILE 97 HG12 -0.03 -0.09 0.03 -0.04 1.49 1.36 2qe9B1 ILE 97 HG13 -0.02 0.09 0.03 -0.04 1.21 1.26 2qe9B1 ILE 97 HG23 -0.01 0.00 -0.00 -0.04 0.93 0.88 2qe9B1 ILE 97 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 2qe9B1 LYS 98 H -0.08 0.49 -0.04 -0.55 8.42 8.24 2qe9B1 LYS 98 HA 0.03 0.17 0.21 -0.75 4.32 3.98 2qe9B1 LYS 98 HB2 -0.12 -0.06 0.09 -0.04 1.87 1.75 2qe9B1 LYS 98 HB3 -0.34 0.10 0.01 -0.04 1.79 1.51 2qe9B1 LYS 98 HG2 -0.46 0.02 0.02 -0.04 1.46 1.00 2qe9B1 LYS 98 HG3 -0.20 0.10 0.11 -0.04 1.46 1.43 2qe9B1 LYS 98 HD2 -0.07 -0.04 -0.12 -0.04 1.69 1.42 2qe9B1 LYS 98 HD3 -0.06 -0.09 -0.20 -0.04 1.68 1.29 2qe9B1 LYS 98 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 2qe9B1 LYS 98 HE3 -0.10 0.03 0.01 -0.04 2.99 2.90 2qe9B1 ASP 99 H -0.02 0.11 -0.22 -0.55 8.40 7.72 2qe9B1 ASP 99 HA 0.02 0.04 0.78 -0.75 4.63 4.72 2qe9B1 ASP 99 HB2 -0.01 0.03 0.05 -0.04 2.71 2.73 2qe9B1 ASP 99 HB3 -0.00 0.04 0.15 -0.04 2.70 2.84 2qe9B1 GLU 100 H 0.04 0.33 -0.38 -0.55 8.60 8.04 2qe9B1 GLU 100 HA 0.03 -0.00 0.47 -0.75 4.29 4.04 2qe9B1 GLU 100 HB2 0.06 0.13 0.17 -0.04 2.09 2.42 2qe9B1 GLU 100 HB3 0.10 -0.12 0.13 -0.04 1.99 2.05 2qe9B1 GLU 100 HG2 0.09 0.14 -0.30 -0.04 2.34 2.23 2qe9B1 GLU 100 HG3 0.07 -0.03 0.06 -0.04 2.34 2.40 2qe9B1 LEU 101 H 0.02 0.08 0.23 -0.55 8.37 8.16 2qe9B1 LEU 101 HA 0.03 0.11 0.55 -0.75 4.35 4.29 2qe9B1 LEU 101 HB2 0.00 -0.02 0.11 -0.04 1.64 1.69 2qe9B1 LEU 101 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 2qe9B1 LEU 101 HG 0.00 -0.01 0.09 -0.04 1.64 1.69 2qe9B1 LEU 101 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 2qe9B1 LEU 101 HD23 -0.00 -0.00 -0.13 -0.04 0.89 0.72 2qe9B1 VAL 102 H 0.04 0.66 0.35 -0.55 8.24 8.74 2qe9B1 VAL 102 HA 0.02 0.17 0.83 -0.75 4.13 4.40 2qe9B1 VAL 102 HB 0.14 -0.09 -0.02 -0.04 2.12 2.11 2qe9B1 VAL 102 HG13 0.08 0.09 -0.32 -0.04 0.97 0.79 2qe9B1 VAL 102 HG23 0.07 0.02 -0.24 -0.04 0.95 0.76 2qe9B1 SER 103 H -0.04 0.20 0.13 -0.55 8.46 8.21 2qe9B1 SER 103 HA -0.12 0.15 0.71 -0.75 4.49 4.47 2qe9B1 SER 103 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.88 2qe9B1 SER 103 HB3 -0.10 0.04 0.05 -0.04 3.93 3.89 2qe9B1 VAL 104 H -0.25 0.41 0.21 -0.55 8.24 8.07 2qe9B1 VAL 104 HA -0.76 0.17 0.67 -0.75 4.13 3.45 2qe9B1 VAL 104 HB -0.39 0.10 0.20 -0.04 2.12 1.99 2qe9B1 VAL 104 HG13 -1.25 -0.06 -0.11 -0.04 0.97 -0.48 2qe9B1 VAL 104 HG23 0.03 0.04 -0.16 -0.04 0.95 0.81 2qe9B1 PRO 105 HA -0.19 0.09 0.39 -0.51 4.44 4.21 2qe9B1 PRO 105 HB2 0.06 -0.03 -0.00 -0.04 2.28 2.27 2qe9B1 PRO 105 HB3 -0.04 -0.02 0.08 -0.04 2.02 1.99 2qe9B1 PRO 105 HG2 -0.12 0.10 0.03 -0.04 2.03 2.00 2qe9B1 PRO 105 HG3 -0.17 0.11 0.00 -0.04 2.03 1.93 2qe9B1 PRO 105 HD2 -1.42 0.04 0.18 -0.04 3.68 2.44 2qe9B1 PRO 105 HD3 -0.52 0.44 0.23 -0.04 3.65 3.77 2qe9B1 TRP 106 H -0.91 0.10 -0.32 -0.55 7.97 6.29 2qe9B1 TRP 106 HA -0.04 0.15 0.60 -0.75 4.62 4.58 2qe9B1 TRP 106 HB2 -0.04 0.02 0.11 -0.04 3.23 3.27 2qe9B1 TRP 106 HB3 -0.08 -0.02 -0.00 -0.04 3.23 3.09 2qe9B1 TRP 106 HD1 -0.02 0.01 -0.20 -0.04 7.22 6.97 2qe9B1 TRP 106 HE1 -0.18 0.00 -0.09 -0.04 10.20 9.89 2qe9B1 TRP 106 HE3 -0.18 -0.06 -0.06 -0.04 7.59 7.26 2qe9B1 TRP 106 HZ2 -2.66 -0.01 -0.09 -0.04 7.44 4.65 2qe9B1 TRP 106 HZ3 -0.30 0.08 -0.03 -0.04 7.13 6.84 2qe9B1 TRP 106 HH2 -0.84 0.11 -0.29 -0.04 7.19 6.13 2qe9B1 GLU 107 H -0.31 0.47 -0.42 -0.55 8.60 7.79 2qe9B1 GLU 107 HA 0.02 0.11 0.64 -0.75 4.29 4.31 2qe9B1 GLU 107 HB2 -0.16 -0.04 0.08 -0.04 2.09 1.93 2qe9B1 GLU 107 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 2qe9B1 GLU 107 HG2 0.16 0.10 0.01 -0.04 2.34 2.57 2qe9B1 GLU 107 HG3 0.19 -0.08 -0.30 -0.04 2.34 2.11 2qe9B1 THR 108 H -0.02 0.13 0.02 -0.55 8.28 7.86 2qe9B1 THR 108 HA -0.06 0.05 0.40 -0.75 4.39 4.02 2qe9B1 THR 108 HB -0.02 0.01 0.08 -0.04 4.32 4.35 2qe9B1 THR 108 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 2qe9B1 GLY 109 H -0.08 0.13 0.21 -0.55 8.43 8.15 2qe9B1 GLY 109 HA2 -0.07 -0.00 0.32 -0.51 4.01 3.75 2qe9B1 GLY 109 HA3 -0.06 0.04 0.35 -0.51 4.01 3.83 2qe9B1 VAL 110 H -0.14 0.38 -0.20 -0.55 8.24 7.73 2qe9B1 VAL 110 HA -0.19 0.13 0.85 -0.75 4.13 4.17 2qe9B1 VAL 110 HB -0.21 0.04 0.01 -0.04 2.12 1.92 2qe9B1 VAL 110 HG13 -0.52 -0.01 -0.13 -0.04 0.97 0.26 2qe9B1 VAL 110 HG23 -0.07 0.05 -0.19 -0.04 0.95 0.69 2qe9B1 LEU 111 H -0.30 0.24 0.20 -0.55 8.37 7.96 2qe9B1 LEU 111 HA -0.21 0.31 0.97 -0.75 4.35 4.67 2qe9B1 LEU 111 HB2 -0.12 -0.04 0.03 -0.04 1.64 1.46 2qe9B1 LEU 111 HB3 -0.08 0.01 -0.04 -0.04 1.64 1.49 2qe9B1 LEU 111 HG -0.11 -0.03 -0.40 -0.04 1.64 1.05 2qe9B1 LEU 111 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.74 2qe9B1 LEU 111 HD23 -0.09 0.03 -0.18 -0.04 0.89 0.61 2qe9B1 TYR 112 H -0.01 0.64 0.31 -0.55 8.29 8.68 2qe9B1 TYR 112 HA -0.02 0.13 0.76 -0.75 4.56 4.68 2qe9B1 TYR 112 HB2 0.01 0.06 -0.01 -0.04 3.06 3.09 2qe9B1 TYR 112 HB3 -0.09 -0.09 0.10 -0.04 2.98 2.86 2qe9B1 TYR 112 HD2 0.13 -0.00 -0.02 -0.04 7.15 7.22 2qe9B1 TYR 112 HE2 0.14 -0.00 -0.07 -0.04 6.85 6.88 2qe9B1 THR 113 H 0.12 0.04 0.16 -0.55 8.28 8.05 2qe9B1 THR 113 HA 0.06 0.44 0.70 -0.75 4.39 4.84 2qe9B1 THR 113 HB 0.05 0.07 0.21 -0.04 4.32 4.60 2qe9B1 THR 113 HG23 0.03 0.06 -0.01 -0.04 1.22 1.25 2qe9B1 ARG 114 H 0.08 0.68 0.20 -0.55 8.46 8.86 2qe9B1 ARG 114 HA 0.09 0.07 0.48 -0.75 4.34 4.22 2qe9B1 ARG 114 HB2 0.12 0.09 0.14 -0.04 1.90 2.20 2qe9B1 ARG 114 HB3 0.12 0.05 0.20 -0.04 1.80 2.13 2qe9B1 ARG 114 HG2 0.17 -0.11 -0.13 -0.04 1.67 1.56 2qe9B1 ARG 114 HG3 0.13 0.04 0.05 -0.04 1.67 1.85 2qe9B1 ARG 114 HD2 0.21 -0.12 -0.04 -0.04 3.22 3.23 2qe9B1 ARG 114 HD3 0.25 0.23 0.04 -0.04 3.22 3.70 2qe9B1 ASP 115 H 0.11 0.52 0.06 -0.55 8.40 8.53 2qe9B1 ASP 115 HA 0.30 0.09 0.37 -0.75 4.63 4.64 2qe9B1 ASP 115 HB2 0.11 0.10 0.09 -0.04 2.71 2.97 2qe9B1 ASP 115 HB3 0.08 -0.09 0.06 -0.04 2.70 2.71 2qe9B1 GLU 116 H 0.05 0.07 -0.20 -0.55 8.60 7.97 2qe9B1 GLU 116 HA -0.04 0.00 0.41 -0.75 4.29 3.90 2qe9B1 GLU 116 HB2 -0.02 0.00 0.18 -0.04 2.09 2.21 2qe9B1 GLU 116 HB3 -0.17 0.00 -0.00 -0.04 1.99 1.78 2qe9B1 GLU 116 HG2 -0.07 0.00 0.06 -0.04 2.34 2.28 2qe9B1 GLU 116 HG3 -0.01 0.00 0.07 -0.04 2.34 2.35 2qe9B1 ILE 117 H -0.05 0.60 -0.16 -0.55 8.25 8.09 2qe9B1 ILE 117 HA -0.51 0.00 0.42 -0.75 4.18 3.33 2qe9B1 ILE 117 HB -0.01 0.15 0.14 -0.04 1.89 2.14 2qe9B1 ILE 117 HG12 -0.70 -0.05 -0.03 -0.04 1.49 0.67 2qe9B1 ILE 117 HG13 -0.15 -0.05 -0.03 -0.04 1.21 0.95 2qe9B1 ILE 117 HG23 -0.12 0.01 -0.12 -0.04 0.93 0.66 2qe9B1 ILE 117 HD13 0.25 0.02 -0.19 -0.04 0.88 0.92 2qe9B1 LEU 118 H 0.07 0.60 -0.09 -0.55 8.37 8.40 2qe9B1 LEU 118 HA 0.14 0.03 0.38 -0.75 4.35 4.14 2qe9B1 LEU 118 HB2 0.11 0.05 0.13 -0.04 1.64 1.89 2qe9B1 LEU 118 HB3 0.13 -0.03 0.02 -0.04 1.64 1.71 2qe9B1 LEU 118 HG 0.14 0.18 0.05 -0.04 1.64 1.97 2qe9B1 LEU 118 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 2qe9B1 LEU 118 HD23 0.18 -0.02 -0.02 -0.04 0.89 0.99 2qe9B1 HIS 119 H 0.15 0.48 -0.11 -0.55 8.41 8.38 2qe9B1 HIS 119 HA -0.17 0.03 0.47 -0.75 4.63 4.20 2qe9B1 HIS 119 HB2 -0.08 0.09 0.17 -0.04 3.26 3.40 2qe9B1 HIS 119 HB3 -0.12 -0.04 -0.02 -0.04 3.20 2.99 2qe9B1 HIS 119 HD2 -0.11 -0.01 0.02 -0.04 6.97 6.82 2qe9B1 HIS 119 HE1 0.19 -0.05 -0.01 -0.04 7.75 7.84 2qe9B1 HIS 120 H -0.02 0.56 -0.14 -0.55 8.41 8.26 2qe9B1 HIS 120 HA -0.16 -0.01 0.44 -0.75 4.63 4.14 2qe9B1 HIS 120 HB2 -0.35 0.02 0.11 -0.04 3.26 3.01 2qe9B1 HIS 120 HB3 -0.51 0.11 0.20 -0.04 3.20 2.97 2qe9B1 HIS 120 HD2 -0.71 0.03 -0.13 -0.04 6.97 6.12 2qe9B1 HIS 120 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.64 2qe9B1 ILE 121 H -0.13 0.73 -0.00 -0.55 8.25 8.30 2qe9B1 ILE 121 HA -0.09 -0.02 0.37 -0.75 4.18 3.69 2qe9B1 ILE 121 HB 0.04 0.13 0.17 -0.04 1.89 2.19 2qe9B1 ILE 121 HG12 0.19 -0.04 0.04 -0.04 1.49 1.64 2qe9B1 ILE 121 HG13 -0.07 0.09 0.07 -0.04 1.21 1.26 2qe9B1 ILE 121 HG23 0.18 -0.02 -0.15 -0.04 0.93 0.90 2qe9B1 ILE 121 HD13 0.30 -0.03 -0.07 -0.04 0.88 1.04 2qe9B1 ILE 122 H -0.26 0.58 -0.16 -0.55 8.25 7.85 2qe9B1 ILE 122 HA -0.43 -0.00 0.44 -0.75 4.18 3.43 2qe9B1 ILE 122 HB -0.44 0.12 0.19 -0.04 1.89 1.72 2qe9B1 ILE 122 HG12 -0.84 -0.11 -0.07 -0.04 1.49 0.44 2qe9B1 ILE 122 HG13 -0.74 0.11 0.07 -0.04 1.21 0.61 2qe9B1 ILE 122 HG23 -0.70 -0.01 -0.13 -0.04 0.93 0.05 2qe9B1 ILE 122 HD13 -0.33 -0.01 -0.05 -0.04 0.88 0.45 2qe9B1 ALA 123 H -0.25 0.64 -0.04 -0.55 8.40 8.21 2qe9B1 ALA 123 HA -0.20 -0.01 0.44 -0.75 4.34 3.81 2qe9B1 ALA 123 HB3 -0.19 0.01 0.09 -0.04 1.41 1.29 2qe9B1 HIS 124 H -0.19 0.66 -0.16 -0.55 8.41 8.17 2qe9B1 HIS 124 HA -0.19 -0.04 0.40 -0.75 4.63 4.04 2qe9B1 HIS 124 HB2 -0.46 0.12 0.10 -0.04 3.26 2.98 2qe9B1 HIS 124 HB3 -0.15 0.11 0.16 -0.04 3.20 3.27 2qe9B1 HIS 124 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.91 2qe9B1 HIS 124 HE1 -0.64 0.03 -0.16 -0.04 7.75 6.94 2qe9B1 GLU 125 H -0.05 0.51 -0.09 -0.55 8.60 8.42 2qe9B1 GLU 125 HA -0.09 -0.01 0.43 -0.75 4.29 3.87 2qe9B1 GLU 125 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 2qe9B1 GLU 125 HB3 -0.07 0.12 0.16 -0.04 1.99 2.16 2qe9B1 GLU 125 HG2 -0.07 0.03 -0.15 -0.04 2.34 2.11 2qe9B1 GLU 125 HG3 -0.07 -0.09 0.03 -0.04 2.34 2.17 2qe9B1 ILE 126 H -0.10 0.44 -0.07 -0.55 8.25 7.97 2qe9B1 ILE 126 HA -0.05 0.02 0.37 -0.75 4.18 3.77 2qe9B1 ILE 126 HB -0.07 0.06 0.13 -0.04 1.89 1.97 2qe9B1 ILE 126 HG12 0.26 -0.02 0.04 -0.04 1.49 1.73 2qe9B1 ILE 126 HG13 -0.01 0.09 0.13 -0.04 1.21 1.38 2qe9B1 ILE 126 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2qe9B1 ILE 126 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 2qe9B1 HIS 127 H -0.08 0.66 -0.15 -0.55 8.41 8.30 2qe9B1 HIS 127 HA -0.22 -0.00 0.47 -0.75 4.63 4.12 2qe9B1 HIS 127 HB2 -0.24 -0.01 0.10 -0.04 3.26 3.08 2qe9B1 HIS 127 HB3 -0.39 0.19 0.20 -0.04 3.20 3.15 2qe9B1 HIS 127 HD2 -1.14 0.03 -0.03 -0.04 6.97 5.78 2qe9B1 HIS 127 HE1 -0.16 -0.02 -0.01 -0.04 7.75 7.51 2qe9B1 HIS 128 H -0.30 0.58 0.00 -0.55 8.41 8.14 2qe9B1 HIS 128 HA -0.52 -0.03 0.49 -0.75 4.63 3.81 2qe9B1 HIS 128 HB2 -0.31 0.13 0.17 -0.04 3.26 3.21 2qe9B1 HIS 128 HB3 -0.27 -0.06 0.02 -0.04 3.20 2.85 2qe9B1 HIS 128 HD2 -1.10 0.07 -0.03 -0.04 6.97 5.87 2qe9B1 HIS 128 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.66 2qe9B1 ILE 129 H -0.23 0.72 -0.05 -0.55 8.25 8.14 2qe9B1 ILE 129 HA -0.62 -0.03 0.47 -0.75 4.18 3.25 2qe9B1 ILE 129 HB -0.18 0.11 0.12 -0.04 1.89 1.90 2qe9B1 ILE 129 HG12 -0.23 0.10 0.07 -0.04 1.49 1.39 2qe9B1 ILE 129 HG13 -0.17 -0.02 -0.06 -0.04 1.21 0.93 2qe9B1 ILE 129 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2qe9B1 ILE 129 HD13 -0.53 -0.02 -0.04 -0.04 0.88 0.24 2qe9B1 GLY 130 H -0.26 0.58 -0.24 -0.55 8.43 7.96 2qe9B1 GLY 130 HA2 -0.18 -0.01 0.43 -0.51 4.01 3.74 2qe9B1 GLY 130 HA3 -0.22 0.08 0.32 -0.51 4.01 3.67 2qe9B1 GLN 131 H -0.49 0.35 -0.30 -0.55 8.47 7.48 2qe9B1 GLN 131 HA -0.57 0.02 0.45 -0.75 4.36 3.50 2qe9B1 GLN 131 HB2 -0.65 0.20 0.16 -0.04 2.15 1.81 2qe9B1 GLN 131 HB3 -1.01 -0.06 -0.02 -0.04 2.02 0.88 2qe9B1 GLN 131 HG2 -0.45 -0.05 0.03 -0.04 2.40 1.89 2qe9B1 GLN 131 HG3 -0.63 0.25 0.10 -0.04 2.39 2.07 2qe9B1 GLN 131 HE21 -0.09 -0.07 0.06 -0.04 6.97 6.82 2qe9B1 GLN 131 HE22 -0.30 0.04 0.02 -0.04 7.69 7.41 2qe9B1 LEU 132 H -0.68 0.43 -0.11 -0.55 8.37 7.47 2qe9B1 LEU 132 HA -0.50 -0.03 0.32 -0.75 4.35 3.39 2qe9B1 LEU 132 HB2 -1.54 0.20 0.12 -0.04 1.64 0.39 2qe9B1 LEU 132 HB3 -1.40 -0.05 0.00 -0.04 1.64 0.15 2qe9B1 LEU 132 HG -0.64 0.14 0.04 -0.04 1.64 1.14 2qe9B1 LEU 132 HD13 -1.01 -0.01 -0.02 -0.04 0.93 -0.15 2qe9B1 LEU 132 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 2qe9B1 SER 133 H -0.40 0.43 -0.29 -0.55 8.46 7.65 2qe9B1 SER 133 HA 0.14 -0.01 0.43 -0.75 4.49 4.29 2qe9B1 SER 133 HB2 0.05 -0.05 0.09 -0.04 3.95 4.00 2qe9B1 SER 133 HB3 0.06 0.05 0.11 -0.04 3.93 4.10 2qe9B1 VAL 134 H -0.29 0.41 -0.27 -0.55 8.24 7.54 2qe9B1 VAL 134 HA -0.02 0.06 0.61 -0.75 4.13 4.02 2qe9B1 VAL 134 HB -0.37 0.13 0.19 -0.04 2.12 2.03 2qe9B1 VAL 134 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.86 2qe9B1 VAL 134 HG23 -0.15 0.03 0.05 -0.04 0.95 0.84 2qe9B1 TRP 135 H -0.25 0.38 0.02 -0.55 7.97 7.57 2qe9B1 TRP 135 HA 0.05 0.02 0.40 -0.75 4.62 4.33 2qe9B1 TRP 135 HB2 -0.00 0.08 0.07 -0.04 3.23 3.33 2qe9B1 TRP 135 HB3 0.08 -0.01 0.01 -0.04 3.23 3.27 2qe9B1 TRP 135 HD1 0.01 -0.04 -0.04 -0.04 7.22 7.11 2qe9B1 TRP 135 HE1 -0.01 0.30 0.01 -0.04 10.20 10.45 2qe9B1 TRP 135 HE3 -0.07 -0.01 -0.14 -0.04 7.59 7.33 2qe9B1 TRP 135 HZ2 -0.02 0.15 -0.41 -0.04 7.44 7.12 2qe9B1 TRP 135 HZ3 -0.08 -0.01 -0.42 -0.04 7.13 6.57 2qe9B1 TRP 135 HH2 -0.05 -0.17 -0.34 -0.04 7.19 6.59 2qe9B1 ALA 136 H 0.17 0.49 -0.30 -0.55 8.40 8.22 2qe9B1 ALA 136 HA 0.64 -0.00 0.35 -0.75 4.34 4.57 2qe9B1 ALA 136 HB3 0.17 0.05 -0.07 -0.04 1.41 1.52 2qe9B1 ARG 137 H 0.15 0.34 -0.16 -0.55 8.46 8.24 2qe9B1 ARG 137 HA 0.15 0.12 0.53 -0.75 4.34 4.39 2qe9B1 ARG 137 HB2 0.08 0.09 0.19 -0.04 1.90 2.22 2qe9B1 ARG 137 HB3 0.08 -0.07 0.05 -0.04 1.80 1.82 2qe9B1 ARG 137 HG2 0.08 0.09 0.11 -0.04 1.67 1.91 2qe9B1 ARG 137 HG3 0.05 -0.07 0.06 -0.04 1.67 1.67 2qe9B1 ARG 137 HD2 0.07 -0.06 0.01 -0.04 3.22 3.20 2qe9B1 ARG 137 HD3 0.11 0.21 -0.05 -0.04 3.22 3.45 2qe9B1 GLU 138 H 0.19 0.42 -0.19 -0.55 8.60 8.48 2qe9B1 GLU 138 HA 0.11 0.03 0.57 -0.75 4.29 4.25 2qe9B1 GLU 138 HB2 0.23 0.09 0.15 -0.04 2.09 2.51 2qe9B1 GLU 138 HB3 0.13 -0.05 0.06 -0.04 1.99 2.09 2qe9B1 GLU 138 HG2 0.12 -0.04 0.03 -0.04 2.34 2.40 2qe9B1 GLU 138 HG3 0.16 0.19 0.02 -0.04 2.34 2.67 2qe9B1 LEU 139 H 0.22 0.44 -0.27 -0.55 8.37 8.21 2qe9B1 LEU 139 HA 0.10 0.05 0.62 -0.75 4.35 4.37 2qe9B1 LEU 139 HB2 0.31 0.14 0.13 -0.04 1.64 2.17 2qe9B1 LEU 139 HB3 0.13 -0.07 0.12 -0.04 1.64 1.78 2qe9B1 LEU 139 HG 0.17 0.03 -0.02 -0.04 1.64 1.77 2qe9B1 LEU 139 HD13 0.30 -0.01 -0.09 -0.04 0.93 1.09 2qe9B1 LEU 139 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 2qe9B1 LYS 140 H 0.13 0.29 -0.70 -0.55 8.42 7.58 2qe9B1 LYS 140 HA 0.09 0.06 0.27 -0.75 4.32 3.99 2qe9B1 LYS 140 HB2 0.05 0.12 0.04 -0.04 1.87 2.05 2qe9B1 LYS 140 HB3 0.05 -0.09 0.17 -0.04 1.79 1.89 2qe9B1 LYS 140 HG2 0.06 0.01 -0.00 -0.04 1.46 1.48 2qe9B1 LYS 140 HG3 0.06 0.08 -0.29 -0.04 1.46 1.27 2qe9B1 LEU 141 H 0.21 0.53 -0.08 -0.55 8.37 8.48 2qe9B1 LEU 141 HA 0.13 0.10 0.81 -0.75 4.35 4.63 2qe9B1 LEU 141 HB2 0.53 0.01 -0.09 -0.04 1.64 2.06 2qe9B1 LEU 141 HB3 0.27 0.00 -0.04 -0.04 1.64 1.83 2qe9B1 LEU 141 HG 0.09 0.18 -0.34 -0.04 1.64 1.54 2qe9B1 LEU 141 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.52 2qe9B1 LEU 141 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.79 2qe9B1 SER 142 H 0.16 0.09 0.08 -0.55 8.46 8.25 2qe9B1 SER 142 HA 0.11 0.09 0.50 -0.75 4.49 4.44 2qe9B1 SER 142 HB2 0.07 -0.03 0.08 -0.04 3.95 4.03 2qe9B1 SER 142 HB3 0.10 -0.04 0.11 -0.04 3.93 4.06 2qe9B1 PRO 143 HA -0.47 0.07 0.41 -0.51 4.44 3.94 2qe9B1 PRO 143 HB2 0.01 0.13 0.02 -0.04 2.28 2.40 2qe9B1 PRO 143 HB3 0.09 0.03 0.15 -0.04 2.02 2.25 2qe9B1 PRO 143 HG2 -0.01 -0.03 -0.07 -0.04 2.03 1.88 2qe9B1 PRO 143 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2qe9B1 PRO 143 HD2 0.03 0.01 0.17 -0.04 3.68 3.86 2qe9B1 PRO 143 HD3 0.08 0.21 0.19 -0.04 3.65 4.09 2qe9B1 VAL 144 H -1.75 0.08 0.08 -0.55 8.24 6.10 2qe9B1 VAL 144 HA -0.44 0.08 0.64 -0.75 4.13 3.66 2qe9B1 VAL 144 HB -2.02 -0.04 0.03 -0.04 2.12 0.05 2qe9B1 VAL 144 HG13 -0.40 0.06 -0.10 -0.04 0.97 0.49 2qe9B1 VAL 144 HG23 -1.18 -0.01 -0.16 -0.04 0.95 -0.44 2qe9B1 SER 145 H -0.15 0.11 0.09 -0.55 8.46 7.96 2qe9B1 SER 145 HA -0.03 0.03 0.38 -0.75 4.49 4.12 2qe9B1 SER 145 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 2qe9B1 SER 145 HB3 -0.04 0.06 0.12 -0.04 3.93 4.02 2qe9B1 ALA 146 H 0.05 0.09 0.14 -0.55 8.40 8.14 2qe9B1 ALA 146 HA 0.14 0.24 0.78 -0.75 4.34 4.75 2qe9B1 ALA 146 HB3 0.12 0.00 0.05 -0.04 1.41 1.55 2qe9B1 SER 147 H 0.07 -0.00 -0.14 -0.55 8.46 7.84 2qe9B1 SER 147 HA 0.09 -0.05 0.36 -0.75 4.49 4.15 2qe9B1 SER 147 HB2 0.04 -0.06 0.08 -0.04 3.95 3.97 2qe9B1 SER 147 HB3 0.04 0.09 0.04 -0.04 3.93 4.06 2qe9B1 PHE 148 H 0.13 0.03 0.19 -0.55 8.34 8.14 2qe9B1 PHE 148 HA -0.08 0.15 0.51 -0.75 4.62 4.44 2qe9B1 PHE 148 HB2 -0.41 0.04 0.12 -0.04 3.15 2.86 2qe9B1 PHE 148 HB3 -0.18 -0.10 0.09 -0.04 3.06 2.83 2qe9B1 PHE 148 HD2 -0.74 -0.01 -0.16 -0.04 7.28 6.32 2qe9B1 PHE 148 HE2 -0.31 -0.01 -0.07 -0.04 7.38 6.96 2qe9B1 PHE 148 HZ -0.34 0.02 -0.12 -0.04 7.32 6.85 2qe9B1 ILE 149 H 0.13 -0.01 -0.01 -0.55 8.25 7.81 2qe9B1 ILE 149 HA 0.07 0.01 0.46 -0.75 4.18 3.97 2qe9B1 ILE 149 HB 0.05 -0.02 0.06 -0.04 1.89 1.94 2qe9B1 ILE 149 HG12 0.07 0.02 0.02 -0.04 1.49 1.56 2qe9B1 ILE 149 HG13 0.11 -0.04 0.02 -0.04 1.21 1.25 2qe9B1 ILE 149 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2qe9B1 ILE 149 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 2qe9B1 GLY 150 H -0.01 0.02 0.12 -0.55 8.43 8.02 2qe9B1 GLY 150 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 2qe9B1 GLY 150 HA3 -0.01 0.13 0.50 -0.51 4.01 4.12 2qe9B1 ARG 151 H -0.05 -0.04 0.01 -0.55 8.46 7.82 2qe9B1 ARG 151 HA -0.04 0.18 0.41 -0.75 4.34 4.14 2qe9B1 ARG 151 HB2 -0.17 0.06 -0.05 -0.04 1.90 1.70 2qe9B1 ARG 151 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 2qe9B1 ARG 151 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.52 2qe9B1 ARG 151 HG3 -0.05 0.08 -0.84 -0.04 1.67 0.82 2qe9B1 ARG 151 HD2 -0.04 0.10 -0.05 -0.04 3.22 3.19 2qe9B1 ARG 151 HD3 -0.04 -0.12 -0.04 -0.04 3.22 2.97