============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 1 1.000 7.084 -20.526 21.785 -99.200 -91.000 TRP 14 1.040 22.035 -24.356 7.420 -99.200 -91.000 TRP6 14 1.020 21.915 -22.009 7.092 -99.200 -91.000 TYR 34 0.840 20.566 -2.815 5.208 -99.200 -91.000 TRP 36 1.040 24.036 1.241 9.372 -99.200 -91.000 TRP6 36 1.020 22.247 1.702 7.907 -99.200 -91.000 PHE 40 1.000 29.408 -1.506 14.218 -99.200 -91.000 PHE 41 1.000 32.178 -6.433 10.024 -99.200 -91.000 PHE 44 1.000 36.631 -8.027 8.398 -99.200 -91.000 HIS 62 0.900 33.079 -11.889 10.631 -99.200 -91.000 PHE 70 1.000 22.466 -16.353 11.022 -99.200 -91.000 PHE 84 1.000 23.728 -17.698 17.826 -99.200 -91.000 HIS 91 0.900 28.706 -10.008 17.680 -99.200 -91.000 HIS 96 0.900 32.142 -1.103 22.281 -99.200 -91.000 PHE 102 1.000 23.178 -8.267 17.180 -99.200 -91.000 HIS 115 0.900 20.648 -13.754 -6.379 -99.200 -91.000 HIS 116 0.900 23.117 -18.793 -3.035 -99.200 -91.000 PHE 117 1.000 18.652 -22.844 -1.559 -99.200 -91.000 HIS 119 0.900 9.946 -18.458 -9.097 -99.200 -91.000 PHE 121 1.000 13.690 -18.293 1.494 -99.200 -91.000 PHE 129 1.000 15.721 -21.241 6.405 -99.200 -91.000 HIS 142 0.900 18.860 -13.057 27.536 -99.200 -91.000 TYR 144 0.840 24.337 -5.986 22.723 -99.200 -91.000 HIS 145 0.900 26.887 -5.317 30.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gqpB1 PHE 2 HA -0.02 -0.03 0.14 -0.75 4.62 3.96 3gqpB1 PHE 2 HB2 -0.02 0.00 0.07 -0.04 3.15 3.16 3gqpB1 PHE 2 HB3 -0.02 -0.02 0.01 -0.04 3.06 2.99 3gqpB1 PHE 2 HD2 -0.02 0.00 0.03 -0.04 7.28 7.26 3gqpB1 PHE 2 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 3gqpB1 PHE 2 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 3gqpB1 LEU 3 H 0.01 0.24 0.09 -0.55 8.37 8.16 3gqpB1 LEU 3 HA -0.09 0.06 0.75 -0.75 4.35 4.32 3gqpB1 LEU 3 HB2 -0.04 0.10 0.10 -0.04 1.64 1.76 3gqpB1 LEU 3 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.51 3gqpB1 LEU 3 HG -0.08 -0.17 0.07 -0.04 1.64 1.42 3gqpB1 LEU 3 HD13 -0.06 0.04 -0.01 -0.04 0.93 0.85 3gqpB1 LEU 3 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.69 3gqpB1 THR 4 H -0.10 0.06 0.15 -0.55 8.28 7.84 3gqpB1 THR 4 HA -0.09 0.33 0.90 -0.75 4.39 4.78 3gqpB1 THR 4 HB -0.07 -0.07 0.19 -0.04 4.32 4.33 3gqpB1 THR 4 HG23 -0.13 0.06 0.00 -0.04 1.22 1.12 3gqpB1 ALA 5 H -0.05 0.22 0.16 -0.55 8.40 8.18 3gqpB1 ALA 5 HA -0.04 0.15 0.43 -0.75 4.34 4.13 3gqpB1 ALA 5 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 3gqpB1 GLU 6 H -0.04 0.11 -0.02 -0.55 8.60 8.10 3gqpB1 GLU 6 HA -0.03 0.13 0.42 -0.75 4.29 4.06 3gqpB1 GLU 6 HB2 -0.03 0.05 0.09 -0.04 2.09 2.16 3gqpB1 GLU 6 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.92 3gqpB1 GLU 6 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.12 3gqpB1 GLU 6 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 3gqpB1 GLU 7 H -0.06 0.05 -0.48 -0.55 8.60 7.57 3gqpB1 GLU 7 HA -0.06 0.10 0.57 -0.75 4.29 4.14 3gqpB1 GLU 7 HB2 -0.08 -0.04 0.18 -0.04 2.09 2.11 3gqpB1 GLU 7 HB3 -0.09 0.09 -0.00 -0.04 1.99 1.95 3gqpB1 GLU 7 HG2 -0.07 0.04 0.06 -0.04 2.34 2.34 3gqpB1 GLU 7 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.19 3gqpB1 LYS 8 H -0.07 0.60 0.05 -0.55 8.42 8.45 3gqpB1 LYS 8 HA -0.10 0.02 0.49 -0.75 4.32 3.98 3gqpB1 LYS 8 HB2 -0.04 0.10 0.08 -0.04 1.87 1.97 3gqpB1 LYS 8 HB3 -0.05 -0.00 0.06 -0.04 1.79 1.76 3gqpB1 LYS 8 HG2 -0.07 -0.05 0.01 -0.04 1.46 1.32 3gqpB1 LYS 8 HG3 -0.06 0.47 0.02 -0.04 1.46 1.85 3gqpB1 LYS 8 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 3gqpB1 LYS 8 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.56 3gqpB1 LYS 8 HE2 -0.04 -0.14 -0.34 -0.04 2.99 2.43 3gqpB1 LYS 8 HE3 -0.03 0.00 -0.10 -0.04 2.99 2.82 3gqpB1 GLY 9 H -0.04 0.41 -0.40 -0.55 8.43 7.86 3gqpB1 GLY 9 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 3gqpB1 GLY 9 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 3gqpB1 LEU 10 H -0.02 0.39 -0.07 -0.55 8.37 8.12 3gqpB1 LEU 10 HA 0.03 0.04 0.53 -0.75 4.35 4.20 3gqpB1 LEU 10 HB2 -0.03 0.09 0.19 -0.04 1.64 1.85 3gqpB1 LEU 10 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 3gqpB1 LEU 10 HG -0.02 0.23 0.15 -0.04 1.64 1.96 3gqpB1 LEU 10 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.64 3gqpB1 LEU 10 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 3gqpB1 VAL 11 H -0.10 0.65 -0.08 -0.55 8.24 8.16 3gqpB1 VAL 11 HA -0.37 0.03 0.37 -0.75 4.13 3.40 3gqpB1 VAL 11 HB -0.23 0.01 0.16 -0.04 2.12 2.02 3gqpB1 VAL 11 HG13 -0.47 0.00 -0.14 -0.04 0.97 0.32 3gqpB1 VAL 11 HG23 -0.63 0.01 -0.10 -0.04 0.95 0.18 3gqpB1 ASN 12 H -0.03 0.76 0.09 -0.55 8.53 8.80 3gqpB1 ASN 12 HA 0.11 0.01 0.42 -0.75 4.76 4.54 3gqpB1 ASN 12 HB2 0.02 0.10 0.13 -0.04 2.88 3.09 3gqpB1 ASN 12 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 3gqpB1 ASN 12 HD21 -0.03 0.00 0.00 -0.04 7.03 6.96 3gqpB1 ASN 12 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 3gqpB1 GLY 13 H 0.06 0.41 -0.22 -0.55 8.43 8.13 3gqpB1 GLY 13 HA2 0.07 -0.01 0.42 -0.51 4.01 3.98 3gqpB1 GLY 13 HA3 0.06 0.15 0.29 -0.51 4.01 4.00 3gqpB1 LEU 14 H 0.17 0.53 -0.11 -0.55 8.37 8.42 3gqpB1 LEU 14 HA -0.08 0.05 0.52 -0.75 4.35 4.08 3gqpB1 LEU 14 HB2 0.13 0.07 0.14 -0.04 1.64 1.93 3gqpB1 LEU 14 HB3 0.39 0.05 0.06 -0.04 1.64 2.09 3gqpB1 LEU 14 HG -0.69 -0.04 -0.06 -0.04 1.64 0.81 3gqpB1 LEU 14 HD13 -0.57 -0.00 -0.02 -0.04 0.93 0.30 3gqpB1 LEU 14 HD23 -0.30 -0.01 -0.09 -0.04 0.89 0.45 3gqpB1 TRP 15 H 0.43 0.49 -0.21 -0.55 7.97 8.13 3gqpB1 TRP 15 HA 0.11 -0.01 0.38 -0.75 4.62 4.33 3gqpB1 TRP 15 HB2 0.22 0.13 0.11 -0.04 3.23 3.64 3gqpB1 TRP 15 HB3 0.09 0.07 0.10 -0.04 3.23 3.45 3gqpB1 TRP 15 HD1 0.07 0.04 -0.10 -0.04 7.22 7.18 3gqpB1 TRP 15 HE1 0.09 -0.03 -0.00 -0.04 10.20 10.21 3gqpB1 TRP 15 HE3 0.37 0.04 -0.05 -0.04 7.59 7.90 3gqpB1 TRP 15 HZ2 0.13 0.10 -0.04 -0.04 7.44 7.58 3gqpB1 TRP 15 HZ3 0.04 -0.00 -0.07 -0.04 7.13 7.06 3gqpB1 TRP 15 HH2 -0.04 -0.02 -0.05 -0.04 7.19 7.04 3gqpB1 GLY 16 H 0.20 0.49 -0.17 -0.55 8.43 8.40 3gqpB1 GLY 16 HA2 0.10 -0.01 0.42 -0.51 4.01 4.01 3gqpB1 GLY 16 HA3 0.09 0.04 0.31 -0.51 4.01 3.95 3gqpB1 LYS 17 H 0.02 0.31 -0.74 -0.55 8.42 7.45 3gqpB1 LYS 17 HA 0.04 0.14 0.81 -0.75 4.32 4.55 3gqpB1 LYS 17 HB2 0.06 0.19 0.06 -0.04 1.87 2.14 3gqpB1 LYS 17 HB3 0.22 -0.09 0.13 -0.04 1.79 2.01 3gqpB1 LYS 17 HG2 0.06 -0.02 -0.05 -0.04 1.46 1.41 3gqpB1 LYS 17 HG3 0.04 0.10 -0.07 -0.04 1.46 1.49 3gqpB1 LYS 17 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 3gqpB1 LYS 17 HD3 0.13 -0.04 0.02 -0.04 1.68 1.74 3gqpB1 LYS 17 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 3gqpB1 LYS 17 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 3gqpB1 VAL 18 H -0.20 0.58 -0.12 -0.55 8.24 7.95 3gqpB1 VAL 18 HA -0.07 0.04 0.52 -0.75 4.13 3.87 3gqpB1 VAL 18 HB -1.06 0.21 0.18 -0.04 2.12 1.40 3gqpB1 VAL 18 HG13 -0.72 -0.08 -0.22 -0.04 0.97 -0.09 3gqpB1 VAL 18 HG23 -0.47 0.03 -0.01 -0.04 0.95 0.45 3gqpB1 ASN 19 H -0.23 0.16 0.14 -0.55 8.53 8.05 3gqpB1 ASN 19 HA -0.11 0.22 0.81 -0.75 4.76 4.93 3gqpB1 ASN 19 HB2 -0.09 0.17 0.17 -0.04 2.88 3.09 3gqpB1 ASN 19 HB3 -0.10 -0.18 0.31 -0.04 2.79 2.78 3gqpB1 ASN 19 HD21 -0.04 0.03 0.02 -0.04 7.03 7.00 3gqpB1 ASN 19 HD22 -0.05 0.08 0.04 -0.04 7.74 7.77 3gqpB1 VAL 20 H -0.14 0.43 -0.01 -0.55 8.24 7.97 3gqpB1 VAL 20 HA -0.12 -0.00 0.25 -0.75 4.13 3.51 3gqpB1 VAL 20 HB -0.06 0.10 0.05 -0.04 2.12 2.17 3gqpB1 VAL 20 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 3gqpB1 VAL 20 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.93 3gqpB1 ASP 21 H -0.05 0.09 -0.30 -0.55 8.40 7.60 3gqpB1 ASP 21 HA -0.02 0.10 0.49 -0.75 4.63 4.45 3gqpB1 ASP 21 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.61 3gqpB1 ASP 21 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.66 3gqpB1 GLU 22 H -0.06 0.34 -0.14 -0.55 8.60 8.19 3gqpB1 GLU 22 HA -0.01 0.19 0.75 -0.75 4.29 4.47 3gqpB1 GLU 22 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.07 3gqpB1 GLU 22 HB3 0.05 0.01 0.13 -0.04 1.99 2.14 3gqpB1 GLU 22 HG2 0.06 -0.02 -0.06 -0.04 2.34 2.28 3gqpB1 GLU 22 HG3 0.00 0.03 0.01 -0.04 2.34 2.33 3gqpB1 VAL 23 H -0.14 0.66 0.18 -0.55 8.24 8.40 3gqpB1 VAL 23 HA -0.17 0.05 0.14 -0.75 4.13 3.40 3gqpB1 VAL 23 HB -0.27 0.00 -0.08 -0.04 2.12 1.73 3gqpB1 VAL 23 HG13 -0.29 0.01 -0.10 -0.04 0.97 0.55 3gqpB1 VAL 23 HG23 -0.65 0.04 0.06 -0.04 0.95 0.36 3gqpB1 GLY 24 H -0.07 0.23 -0.36 -0.55 8.43 7.69 3gqpB1 GLY 24 HA2 -0.01 0.04 0.43 -0.51 4.01 3.96 3gqpB1 GLY 24 HA3 -0.00 0.16 -0.01 -0.51 4.01 3.65 3gqpB1 GLY 25 H -0.02 0.24 -0.18 -0.55 8.43 7.93 3gqpB1 GLY 25 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 3gqpB1 GLY 25 HA3 -0.01 0.13 0.31 -0.51 4.01 3.92 3gqpB1 GLU 26 H -0.02 0.46 -0.39 -0.55 8.60 8.10 3gqpB1 GLU 26 HA -0.01 0.04 0.40 -0.75 4.29 3.97 3gqpB1 GLU 26 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 3gqpB1 GLU 26 HB3 0.02 -0.02 -0.11 -0.04 1.99 1.84 3gqpB1 GLU 26 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 3gqpB1 GLU 26 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 3gqpB1 ALA 27 H -0.04 0.66 0.01 -0.55 8.40 8.48 3gqpB1 ALA 27 HA -0.02 0.03 0.42 -0.75 4.34 4.01 3gqpB1 ALA 27 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 3gqpB1 LEU 28 H -0.02 0.57 -0.10 -0.55 8.37 8.28 3gqpB1 LEU 28 HA -0.02 -0.00 0.28 -0.75 4.35 3.86 3gqpB1 LEU 28 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 3gqpB1 LEU 28 HB3 -0.03 0.09 0.05 -0.04 1.64 1.71 3gqpB1 LEU 28 HG -0.13 -0.00 -0.25 -0.04 1.64 1.22 3gqpB1 LEU 28 HD13 -0.34 -0.02 -0.05 -0.04 0.93 0.48 3gqpB1 LEU 28 HD23 -0.01 0.09 -0.10 -0.04 0.89 0.83 3gqpB1 GLY 29 H -0.02 0.54 -0.14 -0.55 8.43 8.26 3gqpB1 GLY 29 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 3gqpB1 GLY 29 HA3 -0.02 0.14 0.23 -0.51 4.01 3.84 3gqpB1 ARG 30 H -0.03 0.61 -0.19 -0.55 8.46 8.29 3gqpB1 ARG 30 HA -0.06 -0.03 0.48 -0.75 4.34 3.97 3gqpB1 ARG 30 HB2 -0.03 0.21 0.16 -0.04 1.90 2.20 3gqpB1 ARG 30 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.62 3gqpB1 ARG 30 HG2 -0.08 -0.08 0.03 -0.04 1.67 1.50 3gqpB1 ARG 30 HG3 -0.05 0.04 0.04 -0.04 1.67 1.65 3gqpB1 ARG 30 HD2 -0.05 0.04 -0.06 -0.04 3.22 3.11 3gqpB1 ARG 30 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.03 3gqpB1 LEU 31 H 0.00 0.62 -0.15 -0.55 8.37 8.29 3gqpB1 LEU 31 HA 0.14 -0.02 0.50 -0.75 4.35 4.21 3gqpB1 LEU 31 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 3gqpB1 LEU 31 HB3 0.03 0.19 0.13 -0.04 1.64 1.95 3gqpB1 LEU 31 HG 0.06 0.01 -0.20 -0.04 1.64 1.47 3gqpB1 LEU 31 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.85 3gqpB1 LEU 31 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 3gqpB1 LEU 32 H -0.03 0.47 -0.24 -0.55 8.37 8.03 3gqpB1 LEU 32 HA -0.03 0.06 0.25 -0.75 4.35 3.88 3gqpB1 LEU 32 HB2 -0.02 0.07 0.00 -0.04 1.64 1.65 3gqpB1 LEU 32 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 3gqpB1 LEU 32 HG -0.07 0.30 0.04 -0.04 1.64 1.88 3gqpB1 LEU 32 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 3gqpB1 LEU 32 HD23 -0.04 -0.05 -0.20 -0.04 0.89 0.56 3gqpB1 VAL 33 H -0.07 0.29 -0.38 -0.55 8.24 7.53 3gqpB1 VAL 33 HA -0.07 0.05 0.50 -0.75 4.13 3.85 3gqpB1 VAL 33 HB -0.09 0.03 0.16 -0.04 2.12 2.17 3gqpB1 VAL 33 HG13 -0.08 -0.03 -0.12 -0.04 0.97 0.70 3gqpB1 VAL 33 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.89 3gqpB1 VAL 34 H -0.18 0.77 0.08 -0.55 8.24 8.36 3gqpB1 VAL 34 HA -0.31 -0.02 0.34 -0.75 4.13 3.39 3gqpB1 VAL 34 HB -0.53 0.07 0.12 -0.04 2.12 1.74 3gqpB1 VAL 34 HG13 -1.02 -0.03 -0.07 -0.04 0.97 -0.19 3gqpB1 VAL 34 HG23 -0.19 -0.01 0.06 -0.04 0.95 0.78 3gqpB1 TYR 35 H -0.28 0.53 -0.26 -0.55 8.29 7.73 3gqpB1 TYR 35 HA -0.78 0.14 0.85 -0.75 4.56 4.01 3gqpB1 TYR 35 HB2 -0.60 0.08 0.20 -0.04 3.06 2.70 3gqpB1 TYR 35 HB3 -1.85 -0.11 0.08 -0.04 2.98 1.06 3gqpB1 TYR 35 HD2 -0.21 0.03 0.01 -0.04 7.15 6.94 3gqpB1 TYR 35 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 3gqpB1 PRO 36 HA -0.07 0.28 0.38 -0.51 4.44 4.52 3gqpB1 PRO 36 HB2 0.07 -0.06 0.00 -0.04 2.28 2.26 3gqpB1 PRO 36 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 3gqpB1 PRO 36 HG2 0.02 -0.04 0.05 -0.04 2.03 2.03 3gqpB1 PRO 36 HG3 -0.06 0.20 0.02 -0.04 2.03 2.15 3gqpB1 PRO 36 HD2 -0.10 -0.02 0.15 -0.04 3.68 3.67 3gqpB1 PRO 36 HD3 -0.23 0.44 -0.30 -0.04 3.65 3.53 3gqpB1 TRP 37 H 0.16 0.12 -0.16 -0.55 7.97 7.55 3gqpB1 TRP 37 HA 0.06 0.07 0.51 -0.75 4.62 4.51 3gqpB1 TRP 37 HB2 0.07 0.02 0.03 -0.04 3.23 3.31 3gqpB1 TRP 37 HB3 0.07 0.02 0.09 -0.04 3.23 3.36 3gqpB1 TRP 37 HD1 0.20 0.02 -0.21 -0.04 7.22 7.19 3gqpB1 TRP 37 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.13 3gqpB1 TRP 37 HE3 0.09 -0.00 0.03 -0.04 7.59 7.67 3gqpB1 TRP 37 HZ2 -0.07 -0.02 -0.02 -0.04 7.44 7.30 3gqpB1 TRP 37 HZ3 0.13 0.04 0.04 -0.04 7.13 7.30 3gqpB1 TRP 37 HH2 0.24 0.02 0.01 -0.04 7.19 7.41 3gqpB1 THR 38 H -0.48 0.29 -0.22 -0.55 8.28 7.32 3gqpB1 THR 38 HA 0.54 0.00 0.39 -0.75 4.39 4.57 3gqpB1 THR 38 HB 0.24 -0.05 -0.02 -0.04 4.32 4.45 3gqpB1 THR 38 HG23 -0.15 -0.03 0.02 -0.04 1.22 1.02 3gqpB1 GLN 39 H 0.10 0.44 -0.43 -0.55 8.47 8.03 3gqpB1 GLN 39 HA 0.22 -0.01 0.36 -0.75 4.36 4.18 3gqpB1 GLN 39 HB2 0.08 0.26 0.12 -0.04 2.15 2.56 3gqpB1 GLN 39 HB3 0.08 -0.08 -0.06 -0.04 2.02 1.92 3gqpB1 GLN 39 HG2 0.06 -0.10 0.05 -0.04 2.40 2.37 3gqpB1 GLN 39 HG3 0.04 0.05 0.12 -0.04 2.39 2.56 3gqpB1 GLN 39 HE21 0.00 -0.11 0.05 -0.04 6.97 6.87 3gqpB1 GLN 39 HE22 -0.01 0.49 0.11 -0.04 7.69 8.24 3gqpB1 ARG 40 H 0.08 0.53 -0.21 -0.55 8.46 8.32 3gqpB1 ARG 40 HA -0.05 0.00 0.40 -0.75 4.34 3.94 3gqpB1 ARG 40 HB2 -0.08 -0.06 0.12 -0.04 1.90 1.83 3gqpB1 ARG 40 HB3 -0.05 0.30 0.20 -0.04 1.80 2.21 3gqpB1 ARG 40 HG2 -0.78 0.01 -0.09 -0.04 1.67 0.77 3gqpB1 ARG 40 HG3 -0.43 -0.01 -0.20 -0.04 1.67 1.00 3gqpB1 ARG 40 HD2 -0.15 -0.04 0.01 -0.04 3.22 3.01 3gqpB1 ARG 40 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 3gqpB1 PHE 41 H 0.08 0.38 -0.31 -0.55 8.34 7.94 3gqpB1 PHE 41 HA -0.20 0.13 0.65 -0.75 4.62 4.44 3gqpB1 PHE 41 HB2 -0.58 0.10 0.05 -0.04 3.15 2.68 3gqpB1 PHE 41 HB3 -0.56 -0.03 0.10 -0.04 3.06 2.53 3gqpB1 PHE 41 HD2 -0.02 0.16 0.08 -0.04 7.28 7.46 3gqpB1 PHE 41 HE2 0.13 0.09 -0.13 -0.04 7.38 7.43 3gqpB1 PHE 41 HZ 0.07 -0.07 0.05 -0.04 7.32 7.33 3gqpB1 PHE 42 H 0.05 0.56 -0.37 -0.55 8.34 8.02 3gqpB1 PHE 42 HA -0.39 0.13 0.86 -0.75 4.62 4.47 3gqpB1 PHE 42 HB2 -0.19 0.07 0.10 -0.04 3.15 3.09 3gqpB1 PHE 42 HB3 -0.91 -0.11 0.10 -0.04 3.06 2.10 3gqpB1 PHE 42 HD2 -0.80 0.04 -0.10 -0.04 7.28 6.38 3gqpB1 PHE 42 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.15 3gqpB1 PHE 42 HZ 0.19 -0.03 -0.09 -0.04 7.32 7.35 3gqpB1 GLU 43 H -0.02 0.29 -0.18 -0.55 8.60 8.15 3gqpB1 GLU 43 HA 0.07 0.14 0.52 -0.75 4.29 4.26 3gqpB1 GLU 43 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 3gqpB1 GLU 43 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 3gqpB1 GLU 43 HG2 0.01 -0.06 0.03 -0.04 2.34 2.29 3gqpB1 GLU 43 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 3gqpB1 SER 44 H 0.10 0.14 -0.16 -0.55 8.46 8.00 3gqpB1 SER 44 HA 0.13 0.11 0.44 -0.75 4.49 4.41 3gqpB1 SER 44 HB2 0.16 0.01 0.08 -0.04 3.95 4.16 3gqpB1 SER 44 HB3 0.12 0.03 0.07 -0.04 3.93 4.10 3gqpB1 PHE 45 H 0.36 0.28 -0.76 -0.55 8.34 7.66 3gqpB1 PHE 45 HA 0.06 0.06 0.35 -0.75 4.62 4.34 3gqpB1 PHE 45 HB2 0.13 0.36 0.00 -0.04 3.15 3.61 3gqpB1 PHE 45 HB3 0.06 -0.12 -0.06 -0.04 3.06 2.89 3gqpB1 PHE 45 HD2 0.05 -0.10 -0.32 -0.04 7.28 6.86 3gqpB1 PHE 45 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 3gqpB1 PHE 45 HZ -0.11 0.00 -0.05 -0.04 7.32 7.12 3gqpB1 GLY 46 H 0.18 0.29 -0.23 -0.55 8.43 8.13 3gqpB1 GLY 46 HA2 0.08 0.06 0.18 -0.51 4.01 3.82 3gqpB1 GLY 46 HA3 0.08 0.07 0.75 -0.51 4.01 4.40 3gqpB1 ASP 47 H 0.05 0.15 0.14 -0.55 8.40 8.19 3gqpB1 ASP 47 HA 0.04 0.04 0.56 -0.75 4.63 4.51 3gqpB1 ASP 47 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 3gqpB1 ASP 47 HB3 0.03 0.05 0.16 -0.04 2.70 2.90 3gqpB1 LEU 48 H 0.05 0.21 0.18 -0.55 8.37 8.26 3gqpB1 LEU 48 HA 0.04 0.14 0.59 -0.75 4.35 4.36 3gqpB1 LEU 48 HB2 0.06 0.05 0.04 -0.04 1.64 1.74 3gqpB1 LEU 48 HB3 0.04 0.02 0.16 -0.04 1.64 1.83 3gqpB1 LEU 48 HG 0.07 -0.03 -0.04 -0.04 1.64 1.60 3gqpB1 LEU 48 HD13 0.13 0.15 -0.64 -0.04 0.93 0.53 3gqpB1 LEU 48 HD23 0.10 0.01 -0.03 -0.04 0.89 0.94 3gqpB1 SER 49 H 0.02 0.06 -0.03 -0.55 8.46 7.97 3gqpB1 SER 49 HA 0.02 0.18 0.32 -0.75 4.49 4.26 3gqpB1 SER 49 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 3gqpB1 SER 49 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 3gqpB1 SER 50 H 0.01 0.17 -0.37 -0.55 8.46 7.72 3gqpB1 SER 50 HA -0.00 0.22 0.43 -0.75 4.49 4.38 3gqpB1 SER 50 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 3gqpB1 SER 50 HB3 0.00 0.21 -0.19 -0.04 3.93 3.91 3gqpB1 ALA 51 H -0.02 0.22 0.12 -0.55 8.40 8.17 3gqpB1 ALA 51 HA -0.03 0.17 0.46 -0.75 4.34 4.18 3gqpB1 ALA 51 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 3gqpB1 ASP 52 H -0.01 0.11 -0.06 -0.55 8.40 7.89 3gqpB1 ASP 52 HA -0.01 0.11 0.38 -0.75 4.63 4.36 3gqpB1 ASP 52 HB2 -0.01 -0.07 0.01 -0.04 2.71 2.60 3gqpB1 ASP 52 HB3 -0.01 0.08 -0.07 -0.04 2.70 2.66 3gqpB1 ALA 53 H -0.00 -0.01 -0.43 -0.55 8.40 7.41 3gqpB1 ALA 53 HA 0.01 0.07 0.28 -0.75 4.34 3.94 3gqpB1 ALA 53 HB3 0.01 -0.01 -0.09 -0.04 1.41 1.28 3gqpB1 ILE 54 H 0.00 0.54 -0.14 -0.55 8.25 8.10 3gqpB1 ILE 54 HA 0.03 0.07 0.46 -0.75 4.18 3.98 3gqpB1 ILE 54 HB -0.01 0.05 0.13 -0.04 1.89 2.01 3gqpB1 ILE 54 HG12 0.02 -0.03 0.05 -0.04 1.49 1.50 3gqpB1 ILE 54 HG13 0.01 -0.13 0.01 -0.04 1.21 1.06 3gqpB1 ILE 54 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3gqpB1 ILE 54 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.61 3gqpB1 MET 55 H -0.01 0.66 -0.08 -0.55 8.47 8.49 3gqpB1 MET 55 HA -0.01 0.04 0.48 -0.75 4.52 4.28 3gqpB1 MET 55 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 3gqpB1 MET 55 HB3 -0.02 -0.05 0.03 -0.04 2.03 1.96 3gqpB1 MET 55 HG2 -0.03 0.26 0.00 -0.04 2.63 2.83 3gqpB1 MET 55 HG3 -0.03 -0.07 -0.08 -0.04 2.56 2.33 3gqpB1 MET 55 HE3 -0.03 0.02 -0.01 -0.04 2.10 2.04 3gqpB1 SER 56 H -0.00 0.48 -0.23 -0.55 8.46 8.15 3gqpB1 SER 56 HA -0.01 0.16 0.88 -0.75 4.49 4.77 3gqpB1 SER 56 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.97 3gqpB1 SER 56 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.90 3gqpB1 ASN 57 H 0.01 0.29 -0.39 -0.55 8.53 7.89 3gqpB1 ASN 57 HA 0.01 0.00 0.51 -0.75 4.76 4.53 3gqpB1 ASN 57 HB2 0.04 0.27 0.21 -0.04 2.88 3.36 3gqpB1 ASN 57 HB3 0.05 -0.02 0.23 -0.04 2.79 3.01 3gqpB1 ASN 57 HD21 0.08 0.36 0.02 -0.04 7.03 7.45 3gqpB1 ASN 57 HD22 0.06 0.27 0.01 -0.04 7.74 8.04 3gqpB1 ALA 58 H -0.01 0.20 0.28 -0.55 8.40 8.32 3gqpB1 ALA 58 HA -0.02 0.10 0.46 -0.75 4.34 4.12 3gqpB1 ALA 58 HB3 -0.03 0.02 0.12 -0.04 1.41 1.49 3gqpB1 LYS 59 H -0.07 0.16 -0.03 -0.55 8.42 7.93 3gqpB1 LYS 59 HA -0.27 0.07 0.62 -0.75 4.32 3.99 3gqpB1 LYS 59 HB2 -0.19 0.09 0.14 -0.04 1.87 1.87 3gqpB1 LYS 59 HB3 -1.24 -0.01 0.01 -0.04 1.79 0.52 3gqpB1 LYS 59 HG2 -0.12 -0.05 0.12 -0.04 1.46 1.37 3gqpB1 LYS 59 HG3 -0.18 0.13 0.11 -0.04 1.46 1.48 3gqpB1 LYS 59 HD2 -0.32 0.02 0.01 -0.04 1.69 1.36 3gqpB1 LYS 59 HD3 -0.23 -0.06 0.02 -0.04 1.68 1.36 3gqpB1 LYS 59 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 3gqpB1 LYS 59 HE3 -0.08 0.07 0.01 -0.04 2.99 2.95 3gqpB1 VAL 60 H 0.03 0.16 -0.20 -0.55 8.24 7.68 3gqpB1 VAL 60 HA 0.23 0.02 0.35 -0.75 4.13 3.97 3gqpB1 VAL 60 HB 0.04 0.22 0.19 -0.04 2.12 2.54 3gqpB1 VAL 60 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 3gqpB1 VAL 60 HG23 0.13 -0.01 0.02 -0.04 0.95 1.05 3gqpB1 LYS 61 H 0.00 0.55 -0.11 -0.55 8.42 8.31 3gqpB1 LYS 61 HA 0.00 -0.06 0.39 -0.75 4.32 3.90 3gqpB1 LYS 61 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 3gqpB1 LYS 61 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 3gqpB1 LYS 61 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.37 3gqpB1 LYS 61 HG3 -0.00 0.20 -0.02 -0.04 1.46 1.60 3gqpB1 LYS 61 HD2 -0.01 -0.01 -0.12 -0.04 1.69 1.51 3gqpB1 LYS 61 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 3gqpB1 LYS 61 HE2 -0.01 -0.09 0.00 -0.04 2.99 2.85 3gqpB1 LYS 61 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3gqpB1 ALA 62 H -0.02 0.49 -0.19 -0.55 8.40 8.14 3gqpB1 ALA 62 HA 0.01 0.02 0.49 -0.75 4.34 4.10 3gqpB1 ALA 62 HB3 -0.03 0.01 0.13 -0.04 1.41 1.49 3gqpB1 HIS 63 H 0.08 0.65 0.02 -0.55 8.41 8.62 3gqpB1 HIS 63 HA 0.09 0.01 0.65 -0.75 4.63 4.63 3gqpB1 HIS 63 HB2 0.20 0.00 0.10 -0.04 3.26 3.52 3gqpB1 HIS 63 HB3 0.27 0.11 0.07 -0.04 3.20 3.61 3gqpB1 HIS 63 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.80 3gqpB1 HIS 63 HE1 0.24 -0.00 -0.03 -0.04 7.75 7.91 3gqpB1 GLY 64 H 0.04 0.62 -0.32 -0.55 8.43 8.23 3gqpB1 GLY 64 HA2 -0.10 -0.00 0.35 -0.51 4.01 3.75 3gqpB1 GLY 64 HA3 -0.02 0.11 -0.11 -0.51 4.01 3.49 3gqpB1 LYS 65 H 0.01 0.51 -0.20 -0.55 8.42 8.19 3gqpB1 LYS 65 HA 0.03 0.02 0.58 -0.75 4.32 4.19 3gqpB1 LYS 65 HB2 0.03 0.24 0.23 -0.04 1.87 2.33 3gqpB1 LYS 65 HB3 0.04 -0.05 -0.07 -0.04 1.79 1.67 3gqpB1 LYS 65 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3gqpB1 LYS 65 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 3gqpB1 LYS 65 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 3gqpB1 LYS 65 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 3gqpB1 LYS 65 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 3gqpB1 LYS 65 HE3 -0.00 0.09 0.08 -0.04 2.99 3.11 3gqpB1 LYS 66 H 0.05 0.43 -0.12 -0.55 8.42 8.22 3gqpB1 LYS 66 HA 0.08 0.02 0.53 -0.75 4.32 4.20 3gqpB1 LYS 66 HB2 0.15 0.13 0.20 -0.04 1.87 2.32 3gqpB1 LYS 66 HB3 0.15 -0.02 0.02 -0.04 1.79 1.89 3gqpB1 LYS 66 HG2 0.09 -0.03 0.04 -0.04 1.46 1.52 3gqpB1 LYS 66 HG3 0.09 0.01 0.05 -0.04 1.46 1.56 3gqpB1 LYS 66 HD2 0.23 0.00 0.02 -0.04 1.69 1.91 3gqpB1 LYS 66 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.72 3gqpB1 LYS 66 HE2 0.12 0.28 -0.10 -0.04 2.99 3.25 3gqpB1 LYS 66 HE3 0.14 -0.04 -0.10 -0.04 2.99 2.95 3gqpB1 VAL 67 H -0.07 0.55 -0.18 -0.55 8.24 7.99 3gqpB1 VAL 67 HA 0.10 0.02 0.37 -0.75 4.13 3.87 3gqpB1 VAL 67 HB 0.01 0.13 0.10 -0.04 2.12 2.33 3gqpB1 VAL 67 HG13 0.26 -0.02 -0.09 -0.04 0.97 1.08 3gqpB1 VAL 67 HG23 -0.27 0.08 0.01 -0.04 0.95 0.73 3gqpB1 LEU 68 H 0.12 0.39 -0.28 -0.55 8.37 8.05 3gqpB1 LEU 68 HA 0.43 0.05 0.56 -0.75 4.35 4.64 3gqpB1 LEU 68 HB2 0.10 0.06 0.14 -0.04 1.64 1.90 3gqpB1 LEU 68 HB3 0.12 0.10 0.15 -0.04 1.64 1.96 3gqpB1 LEU 68 HG 0.34 -0.02 -0.05 -0.04 1.64 1.86 3gqpB1 LEU 68 HD13 0.17 0.01 -0.07 -0.04 0.93 1.00 3gqpB1 LEU 68 HD23 -0.14 -0.05 -0.10 -0.04 0.89 0.56 3gqpB1 ASN 69 H 0.15 0.67 -0.04 -0.55 8.53 8.76 3gqpB1 ASN 69 HA 0.20 -0.01 0.60 -0.75 4.76 4.80 3gqpB1 ASN 69 HB2 0.10 0.15 0.23 -0.04 2.88 3.32 3gqpB1 ASN 69 HB3 0.08 -0.04 0.00 -0.04 2.79 2.80 3gqpB1 ASN 69 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 3gqpB1 ASN 69 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.71 3gqpB1 SER 70 H 0.16 0.43 -0.29 -0.55 8.46 8.21 3gqpB1 SER 70 HA -0.00 0.06 0.56 -0.75 4.49 4.35 3gqpB1 SER 70 HB2 0.04 -0.03 0.06 -0.04 3.95 3.97 3gqpB1 SER 70 HB3 0.08 0.08 0.07 -0.04 3.93 4.12 3gqpB1 PHE 71 H 0.34 0.41 -0.17 -0.55 8.34 8.36 3gqpB1 PHE 71 HA 0.09 0.03 0.57 -0.75 4.62 4.56 3gqpB1 PHE 71 HB2 0.23 0.11 0.23 -0.04 3.15 3.68 3gqpB1 PHE 71 HB3 -0.09 -0.03 -0.03 -0.04 3.06 2.86 3gqpB1 PHE 71 HD2 0.00 0.13 0.00 -0.04 7.28 7.37 3gqpB1 PHE 71 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.23 3gqpB1 PHE 71 HZ -0.04 -0.01 -0.07 -0.04 7.32 7.16 3gqpB1 SER 72 H 0.35 0.58 -0.11 -0.55 8.46 8.73 3gqpB1 SER 72 HA -0.09 0.01 0.56 -0.75 4.49 4.22 3gqpB1 SER 72 HB2 0.23 0.18 0.19 -0.04 3.95 4.51 3gqpB1 SER 72 HB3 0.24 -0.04 0.00 -0.04 3.93 4.09 3gqpB1 ASP 73 H 0.04 0.48 -0.24 -0.55 8.40 8.14 3gqpB1 ASP 73 HA -0.05 -0.01 0.44 -0.75 4.63 4.25 3gqpB1 ASP 73 HB2 -0.19 0.16 0.16 -0.04 2.71 2.80 3gqpB1 ASP 73 HB3 -0.21 -0.04 0.02 -0.04 2.70 2.42 3gqpB1 GLY 74 H 0.00 0.44 -0.29 -0.55 8.43 8.04 3gqpB1 GLY 74 HA2 0.10 0.01 0.32 -0.51 4.01 3.93 3gqpB1 GLY 74 HA3 0.15 0.04 0.24 -0.51 4.01 3.93 3gqpB1 LEU 75 H -0.15 0.48 -0.22 -0.55 8.37 7.93 3gqpB1 LEU 75 HA -0.15 -0.02 0.38 -0.75 4.35 3.81 3gqpB1 LEU 75 HB2 -0.31 0.16 0.17 -0.04 1.64 1.61 3gqpB1 LEU 75 HB3 -0.22 -0.06 -0.00 -0.04 1.64 1.32 3gqpB1 LEU 75 HG -0.48 0.14 0.04 -0.04 1.64 1.30 3gqpB1 LEU 75 HD13 -1.21 -0.01 -0.05 -0.04 0.93 -0.39 3gqpB1 LEU 75 HD23 -0.30 -0.03 -0.04 -0.04 0.89 0.49 3gqpB1 LYS 76 H -0.07 0.51 -0.13 -0.55 8.42 8.17 3gqpB1 LYS 76 HA -0.03 -0.00 0.36 -0.75 4.32 3.89 3gqpB1 LYS 76 HB2 -0.04 0.07 0.01 -0.04 1.87 1.87 3gqpB1 LYS 76 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 3gqpB1 LYS 76 HG2 -0.02 0.52 0.17 -0.04 1.46 2.09 3gqpB1 LYS 76 HG3 0.00 -0.07 -0.02 -0.04 1.46 1.33 3gqpB1 LYS 76 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 3gqpB1 LYS 76 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3gqpB1 LYS 76 HE2 0.09 -0.03 -0.07 -0.04 2.99 2.94 3gqpB1 LYS 76 HE3 0.11 -0.04 -0.02 -0.04 2.99 3.00 3gqpB1 ASN 77 H -0.06 0.40 -0.60 -0.55 8.53 7.72 3gqpB1 ASN 77 HA -0.04 0.09 0.81 -0.75 4.76 4.87 3gqpB1 ASN 77 HB2 -0.10 0.19 0.09 -0.04 2.88 3.03 3gqpB1 ASN 77 HB3 -0.06 -0.11 0.14 -0.04 2.79 2.72 3gqpB1 ASN 77 HD21 -0.08 -0.06 -0.04 -0.04 7.03 6.81 3gqpB1 ASN 77 HD22 -0.11 0.31 0.02 -0.04 7.74 7.92 3gqpB1 ILE 78 H -0.04 0.39 -0.22 -0.55 8.25 7.83 3gqpB1 ILE 78 HA -0.02 0.11 0.40 -0.75 4.18 3.91 3gqpB1 ILE 78 HB -0.06 0.15 0.16 -0.04 1.89 2.11 3gqpB1 ILE 78 HG12 -0.08 0.15 -0.07 -0.04 1.49 1.45 3gqpB1 ILE 78 HG13 -0.11 -0.09 0.04 -0.04 1.21 1.01 3gqpB1 ILE 78 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.74 3gqpB1 ILE 78 HD13 -0.05 -0.03 0.02 -0.04 0.88 0.77 3gqpB1 ASP 79 H -0.02 0.10 -0.38 -0.55 8.40 7.56 3gqpB1 ASP 79 HA 0.01 0.25 0.76 -0.75 4.63 4.89 3gqpB1 ASP 79 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.69 3gqpB1 ASP 79 HB3 0.00 0.00 0.11 -0.04 2.70 2.77 3gqpB1 ASP 80 H -0.01 0.47 -0.42 -0.55 8.40 7.89 3gqpB1 ASP 80 HA -0.02 0.13 0.71 -0.75 4.63 4.69 3gqpB1 ASP 80 HB2 -0.02 0.08 -0.21 -0.04 2.71 2.52 3gqpB1 ASP 80 HB3 -0.03 0.04 0.09 -0.04 2.70 2.76 3gqpB1 LEU 81 H -0.00 0.25 -0.06 -0.55 8.37 8.00 3gqpB1 LEU 81 HA 0.11 0.16 0.45 -0.75 4.35 4.31 3gqpB1 LEU 81 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 3gqpB1 LEU 81 HB3 0.08 0.00 -0.04 -0.04 1.64 1.64 3gqpB1 LEU 81 HG 0.02 0.07 0.04 -0.04 1.64 1.72 3gqpB1 LEU 81 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 3gqpB1 LEU 81 HD23 0.11 0.02 -0.07 -0.04 0.89 0.90 3gqpB1 LYS 82 H -0.04 0.14 -0.05 -0.55 8.42 7.92 3gqpB1 LYS 82 HA -0.03 0.11 0.37 -0.75 4.32 4.01 3gqpB1 LYS 82 HB2 -0.15 -0.04 0.08 -0.04 1.87 1.72 3gqpB1 LYS 82 HB3 -0.21 0.05 -0.04 -0.04 1.79 1.54 3gqpB1 LYS 82 HG2 -0.67 0.05 0.07 -0.04 1.46 0.87 3gqpB1 LYS 82 HG3 -0.20 -0.02 0.04 -0.04 1.46 1.23 3gqpB1 LYS 82 HD2 -0.27 -0.02 0.01 -0.04 1.69 1.36 3gqpB1 LYS 82 HD3 -0.95 0.03 0.00 -0.04 1.68 0.72 3gqpB1 LYS 82 HE2 -0.11 0.07 -0.03 -0.04 2.99 2.88 3gqpB1 LYS 82 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 3gqpB1 GLY 83 H -0.03 0.07 -0.53 -0.55 8.43 7.39 3gqpB1 GLY 83 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 3gqpB1 GLY 83 HA3 -0.03 0.05 0.26 -0.51 4.01 3.77 3gqpB1 ALA 84 H -0.04 0.57 0.09 -0.55 8.40 8.47 3gqpB1 ALA 84 HA -0.15 0.01 0.49 -0.75 4.34 3.93 3gqpB1 ALA 84 HB3 -0.22 0.01 0.09 -0.04 1.41 1.24 3gqpB1 PHE 85 H 0.07 0.58 -0.30 -0.55 8.34 8.14 3gqpB1 PHE 85 HA -0.07 0.09 0.70 -0.75 4.62 4.59 3gqpB1 PHE 85 HB2 -0.10 0.17 -0.09 -0.04 3.15 3.09 3gqpB1 PHE 85 HB3 -0.12 -0.06 -0.10 -0.04 3.06 2.74 3gqpB1 PHE 85 HD2 -0.16 -0.01 -0.03 -0.04 7.28 7.05 3gqpB1 PHE 85 HE2 -0.24 -0.05 -0.06 -0.04 7.38 6.99 3gqpB1 PHE 85 HZ -0.37 0.10 -0.17 -0.04 7.32 6.84 3gqpB1 ALA 86 H 0.02 0.35 -0.39 -0.55 8.40 7.84 3gqpB1 ALA 86 HA 0.10 0.07 0.41 -0.75 4.34 4.16 3gqpB1 ALA 86 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 3gqpB1 LYS 87 H 0.01 0.22 -0.07 -0.55 8.42 8.03 3gqpB1 LYS 87 HA 0.04 0.08 0.39 -0.75 4.32 4.08 3gqpB1 LYS 87 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3gqpB1 LYS 87 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 3gqpB1 LYS 87 HG2 -0.01 0.00 0.10 -0.04 1.46 1.51 3gqpB1 LYS 87 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3gqpB1 LYS 87 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 3gqpB1 LYS 87 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 3gqpB1 LYS 87 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 3gqpB1 LYS 87 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 3gqpB1 LEU 88 H 0.06 0.15 -0.24 -0.55 8.37 7.80 3gqpB1 LEU 88 HA 0.16 0.02 0.48 -0.75 4.35 4.26 3gqpB1 LEU 88 HB2 0.17 0.08 0.06 -0.04 1.64 1.90 3gqpB1 LEU 88 HB3 0.14 0.01 0.01 -0.04 1.64 1.76 3gqpB1 LEU 88 HG 0.05 -0.04 -0.00 -0.04 1.64 1.61 3gqpB1 LEU 88 HD13 0.05 0.02 -0.01 -0.04 0.93 0.95 3gqpB1 LEU 88 HD23 0.19 -0.00 -0.00 -0.04 0.89 1.03 3gqpB1 SER 89 H 0.12 0.49 -0.20 -0.55 8.46 8.32 3gqpB1 SER 89 HA 0.16 0.18 0.72 -0.75 4.49 4.80 3gqpB1 SER 89 HB2 0.14 0.17 0.19 -0.04 3.95 4.41 3gqpB1 SER 89 HB3 0.14 0.07 0.19 -0.04 3.93 4.29 3gqpB1 GLU 90 H 0.09 0.50 -0.02 -0.55 8.60 8.63 3gqpB1 GLU 90 HA -0.00 0.04 0.44 -0.75 4.29 4.02 3gqpB1 GLU 90 HB2 0.05 0.11 0.20 -0.04 2.09 2.42 3gqpB1 GLU 90 HB3 0.04 0.11 0.11 -0.04 1.99 2.21 3gqpB1 GLU 90 HG2 0.03 -0.06 0.03 -0.04 2.34 2.30 3gqpB1 GLU 90 HG3 0.05 0.03 0.08 -0.04 2.34 2.47 3gqpB1 LEU 91 H 0.08 0.43 -0.15 -0.55 8.37 8.18 3gqpB1 LEU 91 HA -0.03 0.03 0.53 -0.75 4.35 4.13 3gqpB1 LEU 91 HB2 0.03 0.03 0.09 -0.04 1.64 1.74 3gqpB1 LEU 91 HB3 0.11 0.05 0.15 -0.04 1.64 1.92 3gqpB1 LEU 91 HG -0.18 -0.02 -0.22 -0.04 1.64 1.18 3gqpB1 LEU 91 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3gqpB1 LEU 91 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 3gqpB1 HIS 92 H 0.30 0.55 -0.11 -0.55 8.41 8.61 3gqpB1 HIS 92 HA 0.03 -0.06 0.39 -0.75 4.63 4.23 3gqpB1 HIS 92 HB2 0.26 0.23 0.23 -0.04 3.26 3.94 3gqpB1 HIS 92 HB3 0.42 -0.05 0.04 -0.04 3.20 3.57 3gqpB1 HIS 92 HD2 0.19 -0.04 -0.02 -0.04 6.97 7.05 3gqpB1 HIS 92 HE1 0.08 -0.06 0.00 -0.04 7.75 7.72 3gqpB1 CYS 93 H -0.17 0.55 -0.18 -0.55 8.50 8.16 3gqpB1 CYS 93 HA -0.54 0.06 0.59 -0.75 4.58 3.94 3gqpB1 CYS 93 HB2 -1.78 0.04 0.03 -0.04 2.97 1.22 3gqpB1 CYS 93 HB3 -0.43 0.01 0.15 -0.04 2.97 2.66 3gqpB1 ASP 94 H -0.16 0.56 0.09 -0.55 8.40 8.35 3gqpB1 ASP 94 HA -0.07 0.04 0.30 -0.75 4.63 4.15 3gqpB1 ASP 94 HB2 -0.04 0.13 0.14 -0.04 2.71 2.90 3gqpB1 ASP 94 HB3 0.00 -0.07 0.10 -0.04 2.70 2.69 3gqpB1 LYS 95 H -0.21 0.46 -0.10 -0.55 8.42 8.02 3gqpB1 LYS 95 HA -0.19 0.21 1.01 -0.75 4.32 4.60 3gqpB1 LYS 95 HB2 -0.13 0.09 0.12 -0.04 1.87 1.91 3gqpB1 LYS 95 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.61 3gqpB1 LYS 95 HG2 -0.06 -0.04 -0.16 -0.04 1.46 1.15 3gqpB1 LYS 95 HG3 -0.05 -0.06 -0.01 -0.04 1.46 1.29 3gqpB1 LYS 95 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 3gqpB1 LYS 95 HD3 -0.03 0.15 -0.08 -0.04 1.68 1.67 3gqpB1 LYS 95 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3gqpB1 LYS 95 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 3gqpB1 LEU 96 H -0.27 0.24 0.07 -0.55 8.37 7.87 3gqpB1 LEU 96 HA -0.13 0.17 0.75 -0.75 4.35 4.39 3gqpB1 LEU 96 HB2 -0.16 0.01 0.08 -0.04 1.64 1.53 3gqpB1 LEU 96 HB3 -0.12 -0.02 0.07 -0.04 1.64 1.54 3gqpB1 LEU 96 HG -0.21 -0.01 -0.17 -0.04 1.64 1.22 3gqpB1 LEU 96 HD13 -0.55 -0.03 -0.14 -0.04 0.93 0.17 3gqpB1 LEU 96 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.63 3gqpB1 HIS 97 H -0.30 0.22 -0.05 -0.55 8.41 7.72 3gqpB1 HIS 97 HA 0.07 0.16 0.36 -0.75 4.63 4.47 3gqpB1 HIS 97 HB2 0.14 0.07 0.06 -0.04 3.26 3.50 3gqpB1 HIS 97 HB3 0.08 -0.09 0.12 -0.04 3.20 3.26 3gqpB1 HIS 97 HD2 0.02 0.00 -0.23 -0.04 6.97 6.72 3gqpB1 HIS 97 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.66 3gqpB1 VAL 98 H 0.17 0.47 -0.00 -0.55 8.24 8.33 3gqpB1 VAL 98 HA -0.06 0.07 0.53 -0.75 4.13 3.92 3gqpB1 VAL 98 HB 0.22 -0.03 -0.02 -0.04 2.12 2.26 3gqpB1 VAL 98 HG13 -0.31 0.02 -0.14 -0.04 0.97 0.50 3gqpB1 VAL 98 HG23 -0.28 0.01 -0.10 -0.04 0.95 0.54 3gqpB1 ASP 99 H 0.08 0.17 0.18 -0.55 8.40 8.28 3gqpB1 ASP 99 HA -0.10 0.16 0.60 -0.75 4.63 4.55 3gqpB1 ASP 99 HB2 0.01 0.12 0.17 -0.04 2.71 2.96 3gqpB1 ASP 99 HB3 -0.05 -0.09 0.18 -0.04 2.70 2.70 3gqpB1 PRO 100 HA -2.10 0.07 0.41 -0.51 4.44 2.31 3gqpB1 PRO 100 HB2 -0.39 -0.01 -0.03 -0.04 2.28 1.81 3gqpB1 PRO 100 HB3 -0.44 0.07 0.10 -0.04 2.02 1.71 3gqpB1 PRO 100 HG2 -0.72 0.07 0.11 -0.04 2.03 1.45 3gqpB1 PRO 100 HG3 -1.76 0.14 0.11 -0.04 2.03 0.48 3gqpB1 PRO 100 HD2 -0.34 0.02 0.22 -0.04 3.68 3.55 3gqpB1 PRO 100 HD3 -0.42 0.36 0.33 -0.04 3.65 3.88 3gqpB1 GLU 101 H -0.28 0.13 -0.38 -0.55 8.60 7.52 3gqpB1 GLU 101 HA -0.13 0.08 0.51 -0.75 4.29 4.00 3gqpB1 GLU 101 HB2 -0.13 -0.01 0.01 -0.04 2.09 1.92 3gqpB1 GLU 101 HB3 -0.08 0.02 -0.11 -0.04 1.99 1.78 3gqpB1 GLU 101 HG2 -0.11 0.02 0.01 -0.04 2.34 2.22 3gqpB1 GLU 101 HG3 -0.08 0.03 -0.00 -0.04 2.34 2.24 3gqpB1 ASN 102 H -0.22 0.46 -0.18 -0.55 8.53 8.04 3gqpB1 ASN 102 HA 0.01 0.04 0.51 -0.75 4.76 4.57 3gqpB1 ASN 102 HB2 -0.12 0.17 0.02 -0.04 2.88 2.90 3gqpB1 ASN 102 HB3 0.06 -0.02 0.01 -0.04 2.79 2.80 3gqpB1 ASN 102 HD21 0.20 -0.01 0.03 -0.04 7.03 7.21 3gqpB1 ASN 102 HD22 -0.05 0.16 0.09 -0.04 7.74 7.90 3gqpB1 PHE 103 H -0.37 0.36 -0.36 -0.55 8.34 7.43 3gqpB1 PHE 103 HA -0.02 0.03 0.37 -0.75 4.62 4.24 3gqpB1 PHE 103 HB2 -0.09 0.14 0.08 -0.04 3.15 3.24 3gqpB1 PHE 103 HB3 -0.10 -0.06 0.04 -0.04 3.06 2.90 3gqpB1 PHE 103 HD2 -0.11 0.04 -0.02 -0.04 7.28 7.15 3gqpB1 PHE 103 HE2 -0.11 0.04 -0.23 -0.04 7.38 7.04 3gqpB1 PHE 103 HZ 0.14 0.06 -0.08 -0.04 7.32 7.40 3gqpB1 ARG 104 H 0.04 0.34 -0.33 -0.55 8.46 7.95 3gqpB1 ARG 104 HA 0.07 0.04 0.38 -0.75 4.34 4.08 3gqpB1 ARG 104 HB2 0.00 0.18 0.08 -0.04 1.90 2.13 3gqpB1 ARG 104 HB3 0.03 -0.04 0.00 -0.04 1.80 1.75 3gqpB1 ARG 104 HG2 0.03 -0.02 0.00 -0.04 1.67 1.64 3gqpB1 ARG 104 HG3 0.02 0.05 0.05 -0.04 1.67 1.74 3gqpB1 ARG 104 HD2 -0.01 0.04 0.05 -0.04 3.22 3.25 3gqpB1 ARG 104 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 3gqpB1 LEU 105 H -0.01 0.23 -0.27 -0.55 8.37 7.78 3gqpB1 LEU 105 HA -0.09 0.03 0.48 -0.75 4.35 4.02 3gqpB1 LEU 105 HB2 -0.11 0.23 0.20 -0.04 1.64 1.92 3gqpB1 LEU 105 HB3 -0.49 -0.01 -0.01 -0.04 1.64 1.08 3gqpB1 LEU 105 HG -0.09 0.07 0.05 -0.04 1.64 1.63 3gqpB1 LEU 105 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.72 3gqpB1 LEU 105 HD23 -0.45 -0.01 -0.02 -0.04 0.89 0.38 3gqpB1 LEU 106 H 0.08 0.50 -0.11 -0.55 8.37 8.29 3gqpB1 LEU 106 HA 0.08 0.04 0.51 -0.75 4.35 4.23 3gqpB1 LEU 106 HB2 0.13 0.03 0.05 -0.04 1.64 1.81 3gqpB1 LEU 106 HB3 0.17 0.09 0.09 -0.04 1.64 1.95 3gqpB1 LEU 106 HG 0.19 -0.01 -0.15 -0.04 1.64 1.63 3gqpB1 LEU 106 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 3gqpB1 LEU 106 HD23 0.17 0.01 -0.06 -0.04 0.89 0.97 3gqpB1 GLY 107 H 0.13 0.61 -0.11 -0.55 8.43 8.51 3gqpB1 GLY 107 HA2 0.09 0.00 0.50 -0.51 4.01 4.09 3gqpB1 GLY 107 HA3 0.12 0.09 0.29 -0.51 4.01 4.01 3gqpB1 ASN 108 H 0.07 0.51 -0.24 -0.55 8.53 8.32 3gqpB1 ASN 108 HA 0.08 0.03 0.58 -0.75 4.76 4.70 3gqpB1 ASN 108 HB2 0.07 0.12 0.13 -0.04 2.88 3.17 3gqpB1 ASN 108 HB3 0.09 -0.05 0.03 -0.04 2.79 2.82 3gqpB1 ASN 108 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.96 3gqpB1 ASN 108 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.70 3gqpB1 VAL 109 H 0.07 0.40 -0.21 -0.55 8.24 7.95 3gqpB1 VAL 109 HA 0.05 0.05 0.54 -0.75 4.13 4.02 3gqpB1 VAL 109 HB 0.07 0.08 0.18 -0.04 2.12 2.41 3gqpB1 VAL 109 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 3gqpB1 VAL 109 HG23 0.18 0.02 -0.04 -0.04 0.95 1.07 3gqpB1 LEU 110 H -0.01 0.54 -0.13 -0.55 8.37 8.22 3gqpB1 LEU 110 HA -0.08 -0.00 0.44 -0.75 4.35 3.95 3gqpB1 LEU 110 HB2 -0.20 0.07 0.12 -0.04 1.64 1.58 3gqpB1 LEU 110 HB3 -0.15 0.15 0.14 -0.04 1.64 1.74 3gqpB1 LEU 110 HG -0.08 -0.01 -0.20 -0.04 1.64 1.31 3gqpB1 LEU 110 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.79 3gqpB1 LEU 110 HD23 -0.70 0.00 -0.03 -0.04 0.89 0.11 3gqpB1 VAL 111 H 0.01 0.46 -0.21 -0.55 8.24 7.95 3gqpB1 VAL 111 HA -0.05 0.00 0.42 -0.75 4.13 3.76 3gqpB1 VAL 111 HB 0.09 0.11 0.15 -0.04 2.12 2.42 3gqpB1 VAL 111 HG13 0.28 -0.01 -0.15 -0.04 0.97 1.05 3gqpB1 VAL 111 HG23 0.20 0.02 -0.03 -0.04 0.95 1.10 3gqpB1 CYS 112 H 0.01 0.54 -0.15 -0.55 8.50 8.35 3gqpB1 CYS 112 HA -0.01 -0.00 0.46 -0.75 4.58 4.27 3gqpB1 CYS 112 HB2 -0.01 0.16 0.16 -0.04 2.97 3.25 3gqpB1 CYS 112 HB3 -0.02 -0.06 -0.02 -0.04 2.97 2.83 3gqpB1 VAL 113 H -0.05 0.67 -0.11 -0.55 8.24 8.20 3gqpB1 VAL 113 HA 0.04 0.01 0.48 -0.75 4.13 3.91 3gqpB1 VAL 113 HB -0.09 0.10 0.15 -0.04 2.12 2.25 3gqpB1 VAL 113 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.76 3gqpB1 VAL 113 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 3gqpB1 LEU 114 H -0.20 0.76 -0.05 -0.55 8.37 8.33 3gqpB1 LEU 114 HA -0.16 -0.03 0.50 -0.75 4.35 3.91 3gqpB1 LEU 114 HB2 -0.68 0.18 0.16 -0.04 1.64 1.27 3gqpB1 LEU 114 HB3 -0.74 -0.06 -0.03 -0.04 1.64 0.77 3gqpB1 LEU 114 HG -0.17 0.22 -0.02 -0.04 1.64 1.63 3gqpB1 LEU 114 HD13 -0.35 -0.03 -0.08 -0.04 0.93 0.43 3gqpB1 LEU 114 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.64 3gqpB1 ALA 115 H -0.41 0.54 -0.13 -0.55 8.40 7.86 3gqpB1 ALA 115 HA -0.31 0.04 0.50 -0.75 4.34 3.81 3gqpB1 ALA 115 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3gqpB1 HIS 116 H 0.03 0.51 -0.19 -0.55 8.41 8.21 3gqpB1 HIS 116 HA -0.07 -0.00 0.33 -0.75 4.63 4.13 3gqpB1 HIS 116 HB2 -0.05 0.06 0.13 -0.04 3.26 3.36 3gqpB1 HIS 116 HB3 -0.03 0.07 0.17 -0.04 3.20 3.37 3gqpB1 HIS 116 HD2 -0.07 -0.02 0.03 -0.04 6.97 6.87 3gqpB1 HIS 116 HE1 -0.12 -0.03 -0.03 -0.04 7.75 7.53 3gqpB1 HIS 117 H 0.03 0.46 -0.15 -0.55 8.41 8.21 3gqpB1 HIS 117 HA -0.41 0.04 0.55 -0.75 4.63 4.06 3gqpB1 HIS 117 HB2 -0.39 0.12 0.17 -0.04 3.26 3.12 3gqpB1 HIS 117 HB3 -1.08 -0.02 -0.02 -0.04 3.20 2.03 3gqpB1 HIS 117 HD2 -0.11 0.26 0.06 -0.04 6.97 7.14 3gqpB1 HIS 117 HE1 -0.15 -0.08 -0.00 -0.04 7.75 7.47 3gqpB1 PHE 118 H 0.00 0.36 -0.24 -0.55 8.34 7.92 3gqpB1 PHE 118 HA -0.04 0.15 0.59 -0.75 4.62 4.57 3gqpB1 PHE 118 HB2 -0.03 0.18 0.05 -0.04 3.15 3.30 3gqpB1 PHE 118 HB3 0.05 -0.15 0.03 -0.04 3.06 2.95 3gqpB1 PHE 118 HD2 -0.11 0.14 0.03 -0.04 7.28 7.31 3gqpB1 PHE 118 HE2 -0.14 -0.03 -0.04 -0.04 7.38 7.13 3gqpB1 PHE 118 HZ -0.13 0.04 -0.27 -0.04 7.32 6.91 3gqpB1 GLY 119 H -0.05 0.30 -0.22 -0.55 8.43 7.91 3gqpB1 GLY 119 HA2 -0.05 0.14 0.35 -0.51 4.01 3.94 3gqpB1 GLY 119 HA3 -0.15 -0.07 0.40 -0.51 4.01 3.67 3gqpB1 HIS 120 H -0.17 0.12 0.20 -0.55 8.41 8.01 3gqpB1 HIS 120 HA 0.08 0.10 0.19 -0.75 4.63 4.26 3gqpB1 HIS 120 HB2 0.04 0.01 0.09 -0.04 3.26 3.37 3gqpB1 HIS 120 HB3 0.04 -0.01 0.10 -0.04 3.20 3.29 3gqpB1 HIS 120 HD2 0.06 0.05 -0.11 -0.04 6.97 6.92 3gqpB1 HIS 120 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 3gqpB1 ASP 121 H 0.15 0.47 -0.18 -0.55 8.40 8.30 3gqpB1 ASP 121 HA 0.10 0.01 0.60 -0.75 4.63 4.59 3gqpB1 ASP 121 HB2 0.21 0.28 0.12 -0.04 2.71 3.28 3gqpB1 ASP 121 HB3 0.10 -0.06 0.02 -0.04 2.70 2.71 3gqpB1 PHE 122 H 0.29 0.61 -0.34 -0.55 8.34 8.36 3gqpB1 PHE 122 HA -0.00 -0.01 0.54 -0.75 4.62 4.39 3gqpB1 PHE 122 HB2 0.09 0.04 0.01 -0.04 3.15 3.25 3gqpB1 PHE 122 HB3 0.07 0.05 0.16 -0.04 3.06 3.29 3gqpB1 PHE 122 HD2 -0.06 0.01 -0.07 -0.04 7.28 7.12 3gqpB1 PHE 122 HE2 -0.30 -0.02 -0.10 -0.04 7.38 6.92 3gqpB1 PHE 122 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.13 3gqpB1 ASN 123 H -0.01 0.58 -0.12 -0.55 8.53 8.44 3gqpB1 ASN 123 HA -0.01 0.19 0.40 -0.75 4.76 4.59 3gqpB1 ASN 123 HB2 -0.09 -0.29 0.12 -0.04 2.88 2.58 3gqpB1 ASN 123 HB3 -0.05 -0.19 0.09 -0.04 2.79 2.60 3gqpB1 ASN 123 HD21 0.00 0.05 0.07 -0.04 7.03 7.11 3gqpB1 ASN 123 HD22 -0.01 -0.08 0.09 -0.04 7.74 7.69 3gqpB1 PRO 124 HA -0.07 0.13 0.59 -0.51 4.44 4.59 3gqpB1 PRO 124 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 3gqpB1 PRO 124 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 3gqpB1 PRO 124 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 3gqpB1 PRO 124 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 3gqpB1 PRO 124 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 3gqpB1 PRO 124 HD3 -0.00 0.24 0.19 -0.04 3.65 4.04 3gqpB1 GLN 125 H -0.06 0.15 -0.15 -0.55 8.47 7.86 3gqpB1 GLN 125 HA -0.05 0.11 0.47 -0.75 4.36 4.14 3gqpB1 GLN 125 HB2 -0.04 0.03 0.02 -0.04 2.15 2.12 3gqpB1 GLN 125 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 3gqpB1 GLN 125 HG2 -0.03 -0.09 0.07 -0.04 2.40 2.30 3gqpB1 GLN 125 HG3 -0.02 0.06 0.05 -0.04 2.39 2.43 3gqpB1 GLN 125 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 3gqpB1 GLN 125 HE22 -0.03 -0.03 -0.08 -0.04 7.69 7.51 3gqpB1 VAL 126 H -0.13 0.08 -0.22 -0.55 8.24 7.42 3gqpB1 VAL 126 HA -0.01 0.04 0.36 -0.75 4.13 3.77 3gqpB1 VAL 126 HB -0.31 0.07 0.09 -0.04 2.12 1.94 3gqpB1 VAL 126 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 3gqpB1 VAL 126 HG23 -0.02 0.01 0.10 -0.04 0.95 0.99 3gqpB1 GLN 127 H -0.59 0.76 -0.14 -0.55 8.47 7.95 3gqpB1 GLN 127 HA -0.54 0.03 0.51 -0.75 4.36 3.61 3gqpB1 GLN 127 HB2 -0.57 0.14 0.02 -0.04 2.15 1.70 3gqpB1 GLN 127 HB3 -0.18 0.06 0.10 -0.04 2.02 1.96 3gqpB1 GLN 127 HG2 0.06 -0.08 -0.23 -0.04 2.40 2.11 3gqpB1 GLN 127 HG3 0.27 -0.00 -0.03 -0.04 2.39 2.58 3gqpB1 GLN 127 HE21 0.09 0.00 -0.04 -0.04 6.97 6.98 3gqpB1 GLN 127 HE22 0.11 -0.04 -0.06 -0.04 7.69 7.66 3gqpB1 ALA 128 H -0.08 0.53 -0.28 -0.55 8.40 8.01 3gqpB1 ALA 128 HA 0.01 0.01 0.27 -0.75 4.34 3.87 3gqpB1 ALA 128 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3gqpB1 ALA 129 H -0.01 0.40 -0.38 -0.55 8.40 7.86 3gqpB1 ALA 129 HA -0.04 0.02 0.48 -0.75 4.34 4.04 3gqpB1 ALA 129 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 3gqpB1 PHE 130 H 0.22 0.51 -0.12 -0.55 8.34 8.40 3gqpB1 PHE 130 HA 0.04 0.01 0.62 -0.75 4.62 4.54 3gqpB1 PHE 130 HB2 0.15 0.16 0.19 -0.04 3.15 3.61 3gqpB1 PHE 130 HB3 0.19 -0.05 0.01 -0.04 3.06 3.17 3gqpB1 PHE 130 HD2 0.09 0.14 -0.00 -0.04 7.28 7.47 3gqpB1 PHE 130 HE2 0.23 0.03 -0.06 -0.04 7.38 7.54 3gqpB1 PHE 130 HZ 0.32 0.11 0.04 -0.04 7.32 7.74 3gqpB1 GLN 131 H 0.14 0.62 -0.15 -0.55 8.47 8.53 3gqpB1 GLN 131 HA 0.13 0.01 0.45 -0.75 4.36 4.19 3gqpB1 GLN 131 HB2 0.06 0.17 0.12 -0.04 2.15 2.45 3gqpB1 GLN 131 HB3 0.06 -0.05 0.00 -0.04 2.02 2.00 3gqpB1 GLN 131 HG2 0.11 0.19 -0.09 -0.04 2.40 2.57 3gqpB1 GLN 131 HG3 0.07 -0.03 -0.08 -0.04 2.39 2.31 3gqpB1 GLN 131 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.98 3gqpB1 GLN 131 HE22 0.08 -0.02 0.03 -0.04 7.69 7.74 3gqpB1 LYS 132 H 0.03 0.34 -0.33 -0.55 8.42 7.91 3gqpB1 LYS 132 HA 0.02 0.02 0.41 -0.75 4.32 4.02 3gqpB1 LYS 132 HB2 -0.03 0.19 0.19 -0.04 1.87 2.18 3gqpB1 LYS 132 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 3gqpB1 LYS 132 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 3gqpB1 LYS 132 HG3 -0.00 0.26 0.12 -0.04 1.46 1.80 3gqpB1 LYS 132 HD2 -0.04 -0.08 0.04 -0.04 1.69 1.57 3gqpB1 LYS 132 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 3gqpB1 LYS 132 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 3gqpB1 LYS 132 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3gqpB1 VAL 133 H -0.04 0.44 -0.06 -0.55 8.24 8.02 3gqpB1 VAL 133 HA -0.04 0.04 0.57 -0.75 4.13 3.95 3gqpB1 VAL 133 HB -0.04 0.10 0.20 -0.04 2.12 2.33 3gqpB1 VAL 133 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 3gqpB1 VAL 133 HG23 -0.27 0.05 0.06 -0.04 0.95 0.75 3gqpB1 VAL 134 H 0.10 0.69 -0.11 -0.55 8.24 8.37 3gqpB1 VAL 134 HA 0.22 -0.01 0.29 -0.75 4.13 3.88 3gqpB1 VAL 134 HB 0.16 -0.12 0.11 -0.04 2.12 2.22 3gqpB1 VAL 134 HG13 0.13 0.11 0.07 -0.04 0.97 1.24 3gqpB1 VAL 134 HG23 0.10 0.04 -0.06 -0.04 0.95 0.99 3gqpB1 ALA 135 H 0.06 0.59 -0.09 -0.55 8.40 8.41 3gqpB1 ALA 135 HA 0.03 -0.01 0.55 -0.75 4.34 4.16 3gqpB1 ALA 135 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3gqpB1 GLY 136 H 0.01 0.59 -0.14 -0.55 8.43 8.34 3gqpB1 GLY 136 HA2 -0.02 -0.02 0.48 -0.51 4.01 3.94 3gqpB1 GLY 136 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 3gqpB1 VAL 137 H -0.08 0.61 -0.13 -0.55 8.24 8.09 3gqpB1 VAL 137 HA -0.48 -0.00 0.44 -0.75 4.13 3.34 3gqpB1 VAL 137 HB -0.16 0.08 0.11 -0.04 2.12 2.10 3gqpB1 VAL 137 HG13 -1.28 -0.01 -0.15 -0.04 0.97 -0.51 3gqpB1 VAL 137 HG23 -0.20 0.04 -0.02 -0.04 0.95 0.72 3gqpB1 ALA 138 H -0.09 0.67 -0.03 -0.55 8.40 8.41 3gqpB1 ALA 138 HA -0.14 -0.01 0.44 -0.75 4.34 3.87 3gqpB1 ALA 138 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 3gqpB1 ASN 139 H -0.04 0.66 -0.18 -0.55 8.53 8.42 3gqpB1 ASN 139 HA 0.02 0.00 0.45 -0.75 4.76 4.48 3gqpB1 ASN 139 HB2 -0.02 0.15 0.17 -0.04 2.88 3.13 3gqpB1 ASN 139 HB3 -0.00 -0.06 -0.05 -0.04 2.79 2.64 3gqpB1 ASN 139 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 3gqpB1 ASN 139 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 3gqpB1 ALA 140 H -0.13 0.55 -0.16 -0.55 8.40 8.11 3gqpB1 ALA 140 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 3gqpB1 ALA 140 HB3 -0.06 0.01 -0.15 -0.04 1.41 1.16 3gqpB1 LEU 141 H -0.35 0.69 -0.03 -0.55 8.37 8.13 3gqpB1 LEU 141 HA -0.08 0.06 0.52 -0.75 4.35 4.11 3gqpB1 LEU 141 HB2 -0.84 0.11 0.09 -0.04 1.64 0.96 3gqpB1 LEU 141 HB3 -0.97 -0.03 0.01 -0.04 1.64 0.60 3gqpB1 LEU 141 HG -0.75 -0.01 -0.01 -0.04 1.64 0.83 3gqpB1 LEU 141 HD13 -0.92 -0.01 -0.09 -0.04 0.93 -0.13 3gqpB1 LEU 141 HD23 -0.31 -0.01 -0.15 -0.04 0.89 0.38 3gqpB1 ALA 142 H 0.05 0.30 -0.52 -0.55 8.40 7.69 3gqpB1 ALA 142 HA 0.06 0.07 0.71 -0.75 4.34 4.43 3gqpB1 ALA 142 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 3gqpB1 HIS 143 H 0.20 0.36 -0.30 -0.55 8.41 8.13 3gqpB1 HIS 143 HA 0.07 0.05 0.27 -0.75 4.63 4.27 3gqpB1 HIS 143 HB2 0.04 0.08 0.21 -0.04 3.26 3.55 3gqpB1 HIS 143 HB3 0.07 0.04 0.13 -0.04 3.20 3.39 3gqpB1 HIS 143 HD2 0.02 0.00 0.02 -0.04 6.97 6.97 3gqpB1 HIS 143 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 3gqpB1 LYS 144 H 0.26 0.15 -0.19 -0.55 8.42 8.08 3gqpB1 LYS 144 HA 0.09 0.15 0.47 -0.75 4.32 4.28 3gqpB1 LYS 144 HB2 0.13 -0.05 -0.09 -0.04 1.87 1.82 3gqpB1 LYS 144 HB3 0.11 -0.03 0.12 -0.04 1.79 1.95 3gqpB1 LYS 144 HG2 0.20 -0.01 0.04 -0.04 1.46 1.65 3gqpB1 LYS 144 HG3 0.12 0.12 0.14 -0.04 1.46 1.80 3gqpB1 LYS 144 HD2 0.10 -0.02 -0.00 -0.04 1.69 1.73 3gqpB1 LYS 144 HD3 0.21 0.05 -0.15 -0.04 1.68 1.75 3gqpB1 LYS 144 HE2 0.18 0.04 -0.01 -0.04 2.99 3.16 3gqpB1 LYS 144 HE3 0.10 -0.07 0.04 -0.04 2.99 3.02 3gqpB1 TYR 145 H 0.38 0.28 -0.61 -0.55 8.29 7.79 3gqpB1 TYR 145 HA 0.01 -0.00 0.57 -0.75 4.56 4.38 3gqpB1 TYR 145 HB2 0.02 0.22 0.12 -0.04 3.06 3.39 3gqpB1 TYR 145 HB3 -0.01 -0.04 -0.06 -0.04 2.98 2.83 3gqpB1 TYR 145 HD2 0.05 -0.06 -0.07 -0.04 7.15 7.03 3gqpB1 TYR 145 HE2 0.15 0.14 0.03 -0.04 6.85 7.13 3gqpB1 HIS 146 H -0.34 0.19 0.08 -0.55 8.41 7.79 3gqpB1 HIS 146 HA 0.03 0.24 0.70 -0.75 4.63 4.85 3gqpB1 HIS 146 HB2 0.00 -0.03 0.03 -0.04 3.26 3.23 3gqpB1 HIS 146 HB3 0.00 0.09 -0.20 -0.04 3.20 3.05 3gqpB1 HIS 146 HD2 -0.03 0.38 0.08 -0.04 6.97 7.35 3gqpB1 HIS 146 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.71