============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 3 0.840 11.487 -15.748 9.375 -99.200 -91.000 TYR 10 0.840 1.561 -5.163 -12.781 -99.200 -91.000 HIS 16 0.900 5.210 2.334 -15.430 -99.200 -91.000 PHE 17 1.000 7.392 -3.904 -10.126 -99.200 -91.000 HIS 36 0.900 18.142 2.563 -4.957 -99.200 -91.000 TYR 50 0.840 2.894 3.080 9.726 -99.200 -91.000 TYR 59 0.840 9.572 5.741 8.570 -99.200 -91.000 TYR 69 0.840 6.504 13.752 2.503 -99.200 -91.000 PHE 80 1.000 -0.166 6.526 2.630 -99.200 -91.000 HIS 88 0.900 -7.053 -11.695 -7.587 -99.200 -91.000 TYR 89 0.840 -5.243 -4.541 -10.541 -99.200 -91.000 TYR 92 0.840 -1.528 -0.359 -0.655 -99.200 -91.000 HIS 97 0.900 -2.735 14.359 3.993 -99.200 -91.000 TRP 102 1.040 -6.452 13.918 -1.328 -99.200 -91.000 TRP6 102 1.020 -4.910 15.412 -0.378 -99.200 -91.000 PHE 103 1.000 -8.805 6.336 -3.695 -99.200 -91.000 HIS 119 0.900 -13.715 11.121 -7.625 -99.200 -91.000 TYR 120 0.840 -14.871 2.072 -7.268 -99.200 -91.000 PHE 127 1.000 -0.103 1.193 -6.370 -99.200 -91.000 HIS 138 0.900 12.392 -24.104 4.693 -99.200 -91.000 HIS 139 0.900 15.287 -25.894 12.754 -99.200 -91.000 HIS 140 0.900 7.232 -24.420 11.105 -99.200 -91.000 HIS 141 0.900 13.081 -27.152 18.253 -99.200 -91.000 HIS 142 0.900 8.556 -31.971 13.328 -99.200 -91.000 HIS 143 0.900 11.153 -32.601 22.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rq9A6 MET 1 HA -0.00 -0.07 0.09 -0.75 4.52 3.78 2rq9A6 MET 1 HB2 0.02 0.00 0.03 -0.04 2.15 2.16 2rq9A6 MET 1 HB3 0.02 -0.01 -0.10 -0.04 2.03 1.90 2rq9A6 MET 1 HG2 -0.00 -0.02 0.01 -0.04 2.63 2.58 2rq9A6 MET 1 HG3 -0.01 -0.03 0.05 -0.04 2.56 2.53 2rq9A6 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 2rq9A6 ASN 2 H -0.03 0.06 0.01 -0.55 8.53 8.03 2rq9A6 ASN 2 HA -0.11 -0.05 0.38 -0.75 4.76 4.23 2rq9A6 ASN 2 HB2 0.09 0.24 -0.15 -0.04 2.88 3.03 2rq9A6 ASN 2 HB3 0.17 0.00 0.13 -0.04 2.79 3.04 2rq9A6 ASN 2 HD21 0.13 0.01 0.01 -0.04 7.03 7.14 2rq9A6 ASN 2 HD22 0.04 -0.04 0.00 -0.04 7.74 7.71 2rq9A6 TYR 3 H 0.18 0.40 0.45 -0.55 8.29 8.78 2rq9A6 TYR 3 HA 0.01 0.06 0.92 -0.75 4.56 4.80 2rq9A6 TYR 3 HB2 0.02 -0.01 0.14 -0.04 3.06 3.17 2rq9A6 TYR 3 HB3 0.01 0.10 0.00 -0.04 2.98 3.05 2rq9A6 TYR 3 HD2 0.02 -0.03 0.00 -0.04 7.15 7.10 2rq9A6 TYR 3 HE2 0.04 -0.11 -0.01 -0.04 6.85 6.73 2rq9A6 LYS 4 H 0.10 0.03 0.09 -0.55 8.42 8.08 2rq9A6 LYS 4 HA 0.04 0.18 0.49 -0.75 4.32 4.28 2rq9A6 LYS 4 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 2rq9A6 LYS 4 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 2rq9A6 LYS 4 HG2 0.04 -0.02 0.04 -0.04 1.46 1.47 2rq9A6 LYS 4 HG3 0.05 0.01 -0.12 -0.04 1.46 1.36 2rq9A6 LYS 4 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.57 2rq9A6 LYS 4 HD3 0.00 0.01 -0.06 -0.04 1.68 1.60 2rq9A6 LYS 4 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2rq9A6 LYS 4 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2rq9A6 LYS 5 H 0.02 0.06 0.03 -0.55 8.42 7.97 2rq9A6 LYS 5 HA 0.01 0.31 0.53 -0.75 4.32 4.41 2rq9A6 LYS 5 HB2 0.03 0.17 -0.14 -0.04 1.87 1.90 2rq9A6 LYS 5 HB3 0.03 -0.02 0.09 -0.04 1.79 1.85 2rq9A6 LYS 5 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 2rq9A6 LYS 5 HG3 0.01 0.14 0.20 -0.04 1.46 1.77 2rq9A6 LYS 5 HD2 0.01 -0.11 0.06 -0.04 1.69 1.61 2rq9A6 LYS 5 HD3 0.02 0.04 0.03 -0.04 1.68 1.74 2rq9A6 LYS 5 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2rq9A6 LYS 5 HE3 0.02 0.01 0.01 -0.04 2.99 3.00 2rq9A6 PRO 6 HA -0.03 0.10 0.86 -0.51 4.44 4.86 2rq9A6 PRO 6 HB2 -0.05 -0.09 -0.13 -0.04 2.28 1.97 2rq9A6 PRO 6 HB3 -0.03 -0.05 -0.34 -0.04 2.02 1.56 2rq9A6 PRO 6 HG2 -0.03 0.02 -0.04 -0.04 2.03 1.94 2rq9A6 PRO 6 HG3 -0.02 0.02 -0.04 -0.04 2.03 1.94 2rq9A6 PRO 6 HD2 -0.01 0.21 0.08 -0.04 3.68 3.93 2rq9A6 PRO 6 HD3 0.00 -0.04 0.05 -0.04 3.65 3.62 2rq9A6 LYS 7 H -0.05 0.47 0.43 -0.55 8.42 8.71 2rq9A6 LYS 7 HA -0.07 0.12 0.88 -0.75 4.32 4.50 2rq9A6 LYS 7 HB2 0.01 -0.15 0.14 -0.04 1.87 1.83 2rq9A6 LYS 7 HB3 0.00 0.03 -0.13 -0.04 1.79 1.65 2rq9A6 LYS 7 HG2 -0.02 -0.06 -0.06 -0.04 1.46 1.29 2rq9A6 LYS 7 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.31 2rq9A6 LYS 7 HD2 -0.00 0.13 -0.30 -0.04 1.69 1.48 2rq9A6 LYS 7 HD3 -0.01 -0.12 0.18 -0.04 1.68 1.69 2rq9A6 LYS 7 HE2 0.03 -0.10 -0.02 -0.04 2.99 2.86 2rq9A6 LYS 7 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 2rq9A6 LEU 8 H -0.08 0.21 0.34 -0.55 8.37 8.29 2rq9A6 LEU 8 HA -0.10 0.27 1.01 -0.75 4.35 4.77 2rq9A6 LEU 8 HB2 -0.74 0.00 0.01 -0.04 1.64 0.87 2rq9A6 LEU 8 HB3 -0.52 -0.04 0.05 -0.04 1.64 1.09 2rq9A6 LEU 8 HG -1.17 0.00 -0.09 -0.04 1.64 0.34 2rq9A6 LEU 8 HD13 -0.23 0.04 -0.39 -0.04 0.93 0.31 2rq9A6 LEU 8 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.50 2rq9A6 LEU 9 H 0.03 0.07 0.22 -0.55 8.37 8.15 2rq9A6 LEU 9 HA 0.04 0.14 0.65 -0.75 4.35 4.42 2rq9A6 LEU 9 HB2 -0.43 -0.07 0.20 -0.04 1.64 1.30 2rq9A6 LEU 9 HB3 -1.71 0.04 -0.01 -0.04 1.64 -0.08 2rq9A6 LEU 9 HG -0.53 0.02 -0.12 -0.04 1.64 0.97 2rq9A6 LEU 9 HD13 -0.10 0.03 -0.28 -0.04 0.93 0.53 2rq9A6 LEU 9 HD23 -0.61 0.01 -0.09 -0.04 0.89 0.16 2rq9A6 TYR 10 H 0.44 0.60 0.25 -0.55 8.29 9.02 2rq9A6 TYR 10 HA 0.10 0.13 0.53 -0.75 4.56 4.57 2rq9A6 TYR 10 HB2 0.25 0.31 0.26 -0.04 3.06 3.84 2rq9A6 TYR 10 HB3 0.26 -0.16 0.37 -0.04 2.98 3.41 2rq9A6 TYR 10 HD2 0.11 -0.06 -0.24 -0.04 7.15 6.92 2rq9A6 TYR 10 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 2rq9A6 CYS 11 H 0.11 0.67 0.43 -0.55 8.50 9.17 2rq9A6 CYS 11 HA 0.09 0.31 0.68 -0.75 4.58 4.90 2rq9A6 CYS 11 HB2 0.38 0.08 0.08 -0.04 2.97 3.46 2rq9A6 CYS 11 HB3 0.16 -0.12 0.19 -0.04 2.97 3.16 2rq9A6 SER 12 H 0.15 0.62 0.04 -0.55 8.46 8.72 2rq9A6 SER 12 HA 0.36 -0.02 0.25 -0.75 4.49 4.34 2rq9A6 SER 12 HB2 0.06 0.00 0.03 -0.04 3.95 4.00 2rq9A6 SER 12 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 2rq9A6 ASN 13 H -0.10 0.17 -0.50 -0.55 8.53 7.57 2rq9A6 ASN 13 HA -0.05 -0.12 0.31 -0.75 4.76 4.15 2rq9A6 ASN 13 HB2 -0.09 0.03 0.19 -0.04 2.88 2.97 2rq9A6 ASN 13 HB3 -0.00 0.13 -0.03 -0.04 2.79 2.84 2rq9A6 ASN 13 HD21 -0.02 0.23 -0.13 -0.04 7.03 7.06 2rq9A6 ASN 13 HD22 -0.04 -0.11 -0.11 -0.04 7.74 7.44 2rq9A6 GLY 14 H 0.03 0.49 -0.03 -0.55 8.43 8.38 2rq9A6 GLY 14 HA2 -0.00 0.14 0.76 -0.51 4.01 4.40 2rq9A6 GLY 14 HA3 0.14 -0.06 0.32 -0.51 4.01 3.90 2rq9A6 GLY 15 H -0.07 0.45 -0.09 -0.55 8.43 8.17 2rq9A6 GLY 15 HA2 -0.48 -0.13 0.09 -0.51 4.01 2.98 2rq9A6 GLY 15 HA3 -0.43 0.06 0.30 -0.51 4.01 3.43 2rq9A6 HIS 16 H -0.32 0.04 0.14 -0.55 8.41 7.73 2rq9A6 HIS 16 HA -0.38 0.10 0.31 -0.75 4.63 3.91 2rq9A6 HIS 16 HB2 -0.04 -0.00 -0.20 -0.04 3.26 2.98 2rq9A6 HIS 16 HB3 -0.06 -0.19 -0.08 -0.04 3.20 2.83 2rq9A6 HIS 16 HD2 -0.05 -0.08 -0.42 -0.04 6.97 6.38 2rq9A6 HIS 16 HE1 -0.05 -0.07 -0.01 -0.04 7.75 7.57 2rq9A6 PHE 17 H 0.06 0.25 0.08 -0.55 8.34 8.17 2rq9A6 PHE 17 HA 0.02 0.34 0.94 -0.75 4.62 5.17 2rq9A6 PHE 17 HB2 0.01 0.24 0.18 -0.04 3.15 3.54 2rq9A6 PHE 17 HB3 -0.00 0.03 -0.05 -0.04 3.06 2.99 2rq9A6 PHE 17 HD2 -0.01 -0.01 -0.21 -0.04 7.28 7.02 2rq9A6 PHE 17 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 2rq9A6 PHE 17 HZ 0.00 0.04 -0.09 -0.04 7.32 7.24 2rq9A6 LEU 18 H 0.11 0.00 0.23 -0.55 8.37 8.17 2rq9A6 LEU 18 HA 0.07 0.12 0.55 -0.75 4.35 4.34 2rq9A6 LEU 18 HB2 -0.09 0.00 0.06 -0.04 1.64 1.58 2rq9A6 LEU 18 HB3 -0.11 -0.03 0.16 -0.04 1.64 1.62 2rq9A6 LEU 18 HG -0.02 0.08 -0.21 -0.04 1.64 1.45 2rq9A6 LEU 18 HD13 0.10 -0.00 -0.20 -0.04 0.93 0.79 2rq9A6 LEU 18 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 2rq9A6 ARG 19 H 0.05 0.50 0.34 -0.55 8.46 8.80 2rq9A6 ARG 19 HA 0.03 0.26 1.12 -0.75 4.34 4.99 2rq9A6 ARG 19 HB2 0.07 0.07 -0.30 -0.04 1.90 1.70 2rq9A6 ARG 19 HB3 0.07 -0.03 -0.14 -0.04 1.80 1.66 2rq9A6 ARG 19 HG2 0.04 0.05 0.08 -0.04 1.67 1.80 2rq9A6 ARG 19 HG3 0.04 -0.06 -0.41 -0.04 1.67 1.20 2rq9A6 ARG 19 HD2 0.05 -0.03 -0.19 -0.04 3.22 3.01 2rq9A6 ARG 19 HD3 0.02 0.03 -0.22 -0.04 3.22 3.00 2rq9A6 ILE 20 H 0.04 0.51 0.23 -0.55 8.25 8.48 2rq9A6 ILE 20 HA 0.03 0.32 1.14 -0.75 4.18 4.92 2rq9A6 ILE 20 HB 0.02 -0.10 0.10 -0.04 1.89 1.87 2rq9A6 ILE 20 HG12 -0.01 0.08 -0.46 -0.04 1.49 1.06 2rq9A6 ILE 20 HG13 -0.01 0.03 -0.27 -0.04 1.21 0.92 2rq9A6 ILE 20 HG23 0.02 0.01 -0.13 -0.04 0.93 0.78 2rq9A6 ILE 20 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 2rq9A6 LEU 21 H 0.03 0.73 0.31 -0.55 8.37 8.90 2rq9A6 LEU 21 HA 0.07 0.19 0.62 -0.75 4.35 4.48 2rq9A6 LEU 21 HB2 0.01 -0.17 0.09 -0.04 1.64 1.53 2rq9A6 LEU 21 HB3 -0.01 0.05 0.12 -0.04 1.64 1.76 2rq9A6 LEU 21 HG 0.01 0.09 -0.10 -0.04 1.64 1.61 2rq9A6 LEU 21 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.80 2rq9A6 LEU 21 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.70 2rq9A6 PRO 22 HA 0.03 0.12 0.51 -0.51 4.44 4.60 2rq9A6 PRO 22 HB2 0.03 0.07 0.07 -0.04 2.28 2.41 2rq9A6 PRO 22 HB3 0.05 0.05 0.12 -0.04 2.02 2.20 2rq9A6 PRO 22 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 2rq9A6 PRO 22 HG3 0.15 0.08 0.07 -0.04 2.03 2.29 2rq9A6 PRO 22 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 2rq9A6 PRO 22 HD3 0.15 0.18 0.26 -0.04 3.65 4.19 2rq9A6 ASP 23 H 0.02 -0.01 -0.48 -0.55 8.40 7.38 2rq9A6 ASP 23 HA 0.00 0.24 0.68 -0.75 4.63 4.81 2rq9A6 ASP 23 HB2 -0.00 -0.08 -0.01 -0.04 2.71 2.59 2rq9A6 ASP 23 HB3 0.00 0.04 0.01 -0.04 2.70 2.72 2rq9A6 GLY 24 H 0.02 0.26 -0.44 -0.55 8.43 7.72 2rq9A6 GLY 24 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 2rq9A6 GLY 24 HA3 0.04 0.14 0.51 -0.51 4.01 4.20 2rq9A6 THR 25 H 0.03 0.10 0.09 -0.55 8.28 7.95 2rq9A6 THR 25 HA 0.05 0.27 0.94 -0.75 4.39 4.90 2rq9A6 THR 25 HB 0.01 -0.14 -0.05 -0.04 4.32 4.09 2rq9A6 THR 25 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 2rq9A6 VAL 26 H 0.04 0.29 0.18 -0.55 8.24 8.20 2rq9A6 VAL 26 HA 0.03 0.37 1.11 -0.75 4.13 4.88 2rq9A6 VAL 26 HB 0.04 -0.02 0.07 -0.04 2.12 2.16 2rq9A6 VAL 26 HG13 0.02 0.07 -0.09 -0.04 0.97 0.92 2rq9A6 VAL 26 HG23 0.04 0.09 -0.58 -0.04 0.95 0.46 2rq9A6 ASP 27 H 0.02 0.47 0.26 -0.55 8.40 8.61 2rq9A6 ASP 27 HA 0.01 0.03 0.83 -0.75 4.63 4.75 2rq9A6 ASP 27 HB2 -0.01 0.06 -0.07 -0.04 2.71 2.66 2rq9A6 ASP 27 HB3 -0.02 0.10 0.21 -0.04 2.70 2.95 2rq9A6 GLY 28 H -0.04 0.76 0.18 -0.55 8.43 8.79 2rq9A6 GLY 28 HA2 0.07 0.34 0.64 -0.51 4.01 4.54 2rq9A6 GLY 28 HA3 -0.02 -0.11 0.11 -0.51 4.01 3.48 2rq9A6 THR 29 H 0.11 0.13 0.26 -0.55 8.28 8.23 2rq9A6 THR 29 HA 0.06 0.12 0.57 -0.75 4.39 4.39 2rq9A6 THR 29 HB 0.04 0.15 -0.44 -0.04 4.32 4.03 2rq9A6 THR 29 HG23 0.13 -0.05 -0.11 -0.04 1.22 1.15 2rq9A6 ARG 30 H 0.12 0.28 0.07 -0.55 8.46 8.39 2rq9A6 ARG 30 HA -0.24 0.10 0.80 -0.75 4.34 4.24 2rq9A6 ARG 30 HB2 -0.10 0.19 0.21 -0.04 1.90 2.16 2rq9A6 ARG 30 HB3 -0.08 -0.01 0.27 -0.04 1.80 1.94 2rq9A6 ARG 30 HG2 -0.44 -0.10 -0.04 -0.04 1.67 1.05 2rq9A6 ARG 30 HG3 -0.59 0.10 -0.31 -0.04 1.67 0.83 2rq9A6 ARG 30 HD2 -0.29 0.12 0.05 -0.04 3.22 3.06 2rq9A6 ARG 30 HD3 -0.15 -0.04 0.09 -0.04 3.22 3.08 2rq9A6 ASP 31 H 0.17 0.30 -0.59 -0.55 8.40 7.73 2rq9A6 ASP 31 HA 0.08 0.22 0.82 -0.75 4.63 4.99 2rq9A6 ASP 31 HB2 0.05 0.01 -0.19 -0.04 2.71 2.54 2rq9A6 ASP 31 HB3 0.07 -0.06 0.12 -0.04 2.70 2.79 2rq9A6 ARG 32 H 0.19 0.22 -0.02 -0.55 8.46 8.30 2rq9A6 ARG 32 HA 0.05 0.06 0.29 -0.75 4.34 3.99 2rq9A6 ARG 32 HB2 0.08 -0.04 0.08 -0.04 1.90 1.99 2rq9A6 ARG 32 HB3 0.01 0.09 -0.08 -0.04 1.80 1.79 2rq9A6 ARG 32 HG2 -0.05 0.06 -0.01 -0.04 1.67 1.63 2rq9A6 ARG 32 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.57 2rq9A6 ARG 32 HD2 0.41 -0.01 -0.04 -0.04 3.22 3.54 2rq9A6 ARG 32 HD3 0.16 -0.02 0.00 -0.04 3.22 3.32 2rq9A6 SER 33 H 0.06 -0.00 -0.41 -0.55 8.46 7.56 2rq9A6 SER 33 HA 0.03 0.03 0.24 -0.75 4.49 4.03 2rq9A6 SER 33 HB2 0.04 -0.06 0.01 -0.04 3.95 3.90 2rq9A6 SER 33 HB3 0.04 0.02 -0.11 -0.04 3.93 3.83 2rq9A6 ASP 34 H 0.06 0.65 -0.49 -0.55 8.40 8.07 2rq9A6 ASP 34 HA 0.07 -0.04 0.37 -0.75 4.63 4.28 2rq9A6 ASP 34 HB2 0.08 0.29 0.10 -0.04 2.71 3.13 2rq9A6 ASP 34 HB3 0.08 -0.19 -0.08 -0.04 2.70 2.47 2rq9A6 GLN 35 H 0.19 0.13 0.19 -0.55 8.47 8.43 2rq9A6 GLN 35 HA -0.00 0.26 0.91 -0.75 4.36 4.77 2rq9A6 GLN 35 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 2rq9A6 GLN 35 HB3 -0.07 0.01 0.23 -0.04 2.02 2.15 2rq9A6 GLN 35 HG2 0.03 0.27 -0.10 -0.04 2.40 2.55 2rq9A6 GLN 35 HG3 0.02 -0.03 0.06 -0.04 2.39 2.39 2rq9A6 GLN 35 HE21 0.00 -0.01 0.02 -0.04 6.97 6.93 2rq9A6 GLN 35 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2rq9A6 HIS 36 H 0.17 0.09 -0.33 -0.55 8.41 7.80 2rq9A6 HIS 36 HA -0.01 0.25 0.89 -0.75 4.63 5.01 2rq9A6 HIS 36 HB2 0.00 -0.02 -0.04 -0.04 3.26 3.17 2rq9A6 HIS 36 HB3 -0.00 0.09 0.08 -0.04 3.20 3.33 2rq9A6 HIS 36 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 2rq9A6 HIS 36 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.69 2rq9A6 ILE 37 H 0.02 0.12 -0.20 -0.55 8.25 7.64 2rq9A6 ILE 37 HA 0.02 0.18 0.83 -0.75 4.18 4.46 2rq9A6 ILE 37 HB -0.05 -0.03 -0.13 -0.04 1.89 1.65 2rq9A6 ILE 37 HG12 0.01 0.14 -0.04 -0.04 1.49 1.56 2rq9A6 ILE 37 HG13 -0.09 -0.05 -0.01 -0.04 1.21 1.02 2rq9A6 ILE 37 HG23 0.10 -0.00 -0.27 -0.04 0.93 0.71 2rq9A6 ILE 37 HD13 -0.17 -0.03 -0.07 -0.04 0.88 0.57 2rq9A6 GLN 38 H -0.06 0.01 -0.10 -0.55 8.47 7.78 2rq9A6 GLN 38 HA -0.10 0.04 0.24 -0.75 4.36 3.80 2rq9A6 GLN 38 HB2 -0.06 -0.01 0.05 -0.04 2.15 2.08 2rq9A6 GLN 38 HB3 -0.06 0.03 -0.03 -0.04 2.02 1.92 2rq9A6 GLN 38 HG2 -0.08 0.04 -0.05 -0.04 2.40 2.28 2rq9A6 GLN 38 HG3 -0.08 -0.01 0.03 -0.04 2.39 2.28 2rq9A6 GLN 38 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.85 2rq9A6 GLN 38 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2rq9A6 LEU 39 H -0.08 0.30 0.37 -0.55 8.37 8.41 2rq9A6 LEU 39 HA -0.05 0.05 0.93 -0.75 4.35 4.53 2rq9A6 LEU 39 HB2 -0.09 0.13 0.25 -0.04 1.64 1.88 2rq9A6 LEU 39 HB3 -0.09 -0.07 -0.04 -0.04 1.64 1.40 2rq9A6 LEU 39 HG -0.05 0.31 -0.03 -0.04 1.64 1.83 2rq9A6 LEU 39 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 2rq9A6 LEU 39 HD23 -0.04 -0.01 -0.27 -0.04 0.89 0.53 2rq9A6 GLN 40 H -0.04 0.74 0.33 -0.55 8.47 8.96 2rq9A6 GLN 40 HA -0.03 0.10 1.00 -0.75 4.36 4.68 2rq9A6 GLN 40 HB2 -0.02 0.06 0.07 -0.04 2.15 2.23 2rq9A6 GLN 40 HB3 -0.01 0.00 -0.06 -0.04 2.02 1.91 2rq9A6 GLN 40 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 2rq9A6 GLN 40 HG3 -0.01 -0.00 -0.06 -0.04 2.39 2.27 2rq9A6 GLN 40 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 2rq9A6 GLN 40 HE22 0.00 0.11 -0.11 -0.04 7.69 7.65 2rq9A6 LEU 41 H -0.02 0.24 0.18 -0.55 8.37 8.22 2rq9A6 LEU 41 HA -0.04 0.41 1.06 -0.75 4.35 5.02 2rq9A6 LEU 41 HB2 -0.01 0.04 0.14 -0.04 1.64 1.76 2rq9A6 LEU 41 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 2rq9A6 LEU 41 HG -0.14 0.01 -0.13 -0.04 1.64 1.34 2rq9A6 LEU 41 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.71 2rq9A6 LEU 41 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.54 2rq9A6 SER 42 H 0.03 0.47 0.42 -0.55 8.46 8.82 2rq9A6 SER 42 HA 0.03 0.26 0.89 -0.75 4.49 4.92 2rq9A6 SER 42 HB2 0.10 -0.11 -0.06 -0.04 3.95 3.84 2rq9A6 SER 42 HB3 0.05 0.05 0.03 -0.04 3.93 4.02 2rq9A6 ALA 43 H 0.03 0.30 0.16 -0.55 8.40 8.35 2rq9A6 ALA 43 HA -0.01 0.23 1.16 -0.75 4.34 4.96 2rq9A6 ALA 43 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2rq9A6 GLU 44 H -0.06 0.18 0.08 -0.55 8.60 8.26 2rq9A6 GLU 44 HA 0.02 0.23 0.92 -0.75 4.29 4.71 2rq9A6 GLU 44 HB2 -0.08 -0.05 0.02 -0.04 2.09 1.94 2rq9A6 GLU 44 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 2rq9A6 GLU 44 HG2 -0.11 -0.01 -0.18 -0.04 2.34 2.00 2rq9A6 GLU 44 HG3 0.36 0.01 -0.13 -0.04 2.34 2.54 2rq9A6 SER 45 H -0.06 0.11 0.17 -0.55 8.46 8.12 2rq9A6 SER 45 HA -0.01 0.25 0.94 -0.75 4.49 4.92 2rq9A6 SER 45 HB2 -0.03 0.12 -0.09 -0.04 3.95 3.90 2rq9A6 SER 45 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 2rq9A6 VAL 46 H -0.01 0.14 0.13 -0.55 8.24 7.95 2rq9A6 VAL 46 HA -0.00 0.03 0.46 -0.75 4.13 3.87 2rq9A6 VAL 46 HB -0.00 0.02 0.14 -0.04 2.12 2.24 2rq9A6 VAL 46 HG13 -0.01 -0.01 0.10 -0.04 0.97 1.01 2rq9A6 VAL 46 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.90 2rq9A6 GLY 47 H 0.01 0.14 0.28 -0.55 8.43 8.31 2rq9A6 GLY 47 HA2 0.02 0.08 0.43 -0.51 4.01 4.03 2rq9A6 GLY 47 HA3 -0.00 0.09 0.58 -0.51 4.01 4.17 2rq9A6 GLU 48 H -0.02 0.51 0.06 -0.55 8.60 8.61 2rq9A6 GLU 48 HA -0.04 0.39 1.18 -0.75 4.29 5.07 2rq9A6 GLU 48 HB2 -0.08 -0.19 0.10 -0.04 2.09 1.88 2rq9A6 GLU 48 HB3 -0.19 -0.04 0.03 -0.04 1.99 1.76 2rq9A6 GLU 48 HG2 -0.06 0.19 -0.27 -0.04 2.34 2.16 2rq9A6 GLU 48 HG3 -0.05 0.06 -0.40 -0.04 2.34 1.92 2rq9A6 VAL 49 H -0.05 0.71 0.41 -0.55 8.24 8.77 2rq9A6 VAL 49 HA -0.05 0.25 1.11 -0.75 4.13 4.68 2rq9A6 VAL 49 HB 0.01 0.08 0.09 -0.04 2.12 2.25 2rq9A6 VAL 49 HG13 0.08 -0.05 -0.33 -0.04 0.97 0.63 2rq9A6 VAL 49 HG23 0.07 0.00 -0.18 -0.04 0.95 0.81 2rq9A6 TYR 50 H 0.05 0.70 0.41 -0.55 8.29 8.89 2rq9A6 TYR 50 HA -0.03 0.29 1.07 -0.75 4.56 5.13 2rq9A6 TYR 50 HB2 -0.06 -0.03 0.03 -0.04 3.06 2.95 2rq9A6 TYR 50 HB3 -0.11 0.03 -0.11 -0.04 2.98 2.75 2rq9A6 TYR 50 HD2 -0.04 0.17 -0.10 -0.04 7.15 7.14 2rq9A6 TYR 50 HE2 -0.02 -0.05 -0.32 -0.04 6.85 6.42 2rq9A6 ILE 51 H 0.07 0.33 0.22 -0.55 8.25 8.32 2rq9A6 ILE 51 HA -0.08 0.37 1.04 -0.75 4.18 4.76 2rq9A6 ILE 51 HB -0.24 -0.02 0.16 -0.04 1.89 1.74 2rq9A6 ILE 51 HG12 -0.30 0.09 -0.35 -0.04 1.49 0.89 2rq9A6 ILE 51 HG13 -0.30 0.00 -0.30 -0.04 1.21 0.57 2rq9A6 ILE 51 HG23 -0.19 -0.00 -0.14 -0.04 0.93 0.56 2rq9A6 ILE 51 HD13 -0.66 -0.01 -0.13 -0.04 0.88 0.04 2rq9A6 LYS 52 H -0.03 0.64 0.27 -0.55 8.42 8.75 2rq9A6 LYS 52 HA 0.09 0.20 1.06 -0.75 4.32 4.92 2rq9A6 LYS 52 HB2 0.09 -0.04 -0.17 -0.04 1.87 1.71 2rq9A6 LYS 52 HB3 -0.01 0.03 -0.06 -0.04 1.79 1.70 2rq9A6 LYS 52 HG2 0.14 -0.00 -0.14 -0.04 1.46 1.42 2rq9A6 LYS 52 HG3 0.38 -0.01 -0.27 -0.04 1.46 1.52 2rq9A6 LYS 52 HD2 0.02 -0.04 -0.22 -0.04 1.69 1.41 2rq9A6 LYS 52 HD3 0.03 -0.02 -0.73 -0.04 1.68 0.91 2rq9A6 LYS 52 HE2 0.03 0.07 -0.10 -0.04 2.99 2.95 2rq9A6 LYS 52 HE3 0.14 -0.01 -0.14 -0.04 2.99 2.94 2rq9A6 SER 53 H 0.04 0.59 0.29 -0.55 8.46 8.83 2rq9A6 SER 53 HA -0.02 0.19 0.68 -0.75 4.49 4.59 2rq9A6 SER 53 HB2 0.00 0.13 0.21 -0.04 3.95 4.25 2rq9A6 SER 53 HB3 -0.01 -0.41 0.18 -0.04 3.93 3.65 2rq9A6 THR 54 H -0.04 0.48 0.23 -0.55 8.28 8.41 2rq9A6 THR 54 HA -0.02 0.18 0.64 -0.75 4.39 4.43 2rq9A6 THR 54 HB -0.03 0.01 0.12 -0.04 4.32 4.38 2rq9A6 THR 54 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.07 2rq9A6 GLU 55 H -0.05 -0.16 -0.49 -0.55 8.60 7.35 2rq9A6 GLU 55 HA -0.09 0.29 0.99 -0.75 4.29 4.72 2rq9A6 GLU 55 HB2 -0.21 -0.02 0.04 -0.04 2.09 1.86 2rq9A6 GLU 55 HB3 -0.28 0.16 0.12 -0.04 1.99 1.95 2rq9A6 GLU 55 HG2 -0.06 -0.21 0.09 -0.04 2.34 2.12 2rq9A6 GLU 55 HG3 -0.13 0.02 0.11 -0.04 2.34 2.30 2rq9A6 THR 56 H -0.04 -0.03 0.08 -0.55 8.28 7.74 2rq9A6 THR 56 HA -0.02 0.21 0.71 -0.75 4.39 4.53 2rq9A6 THR 56 HB -0.00 0.06 0.05 -0.04 4.32 4.39 2rq9A6 THR 56 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.17 2rq9A6 GLY 57 H -0.02 -0.15 0.08 -0.55 8.43 7.79 2rq9A6 GLY 57 HA2 -0.00 0.20 0.26 -0.51 4.01 3.96 2rq9A6 GLY 57 HA3 -0.04 0.22 0.80 -0.51 4.01 4.47 2rq9A6 GLN 58 H -0.03 -0.10 0.20 -0.55 8.47 7.98 2rq9A6 GLN 58 HA -0.34 0.40 0.97 -0.75 4.36 4.63 2rq9A6 GLN 58 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 2rq9A6 GLN 58 HB3 -0.06 0.00 -0.06 -0.04 2.02 1.86 2rq9A6 GLN 58 HG2 -0.07 0.15 -0.25 -0.04 2.40 2.18 2rq9A6 GLN 58 HG3 -0.05 -0.19 -0.36 -0.04 2.39 1.75 2rq9A6 GLN 58 HE21 0.01 -0.23 -0.14 -0.04 6.97 6.58 2rq9A6 GLN 58 HE22 -0.01 0.10 -0.12 -0.04 7.69 7.61 2rq9A6 TYR 59 H -0.30 0.37 0.20 -0.55 8.29 8.01 2rq9A6 TYR 59 HA -0.05 0.18 0.93 -0.75 4.56 4.87 2rq9A6 TYR 59 HB2 -0.02 -0.09 0.08 -0.04 3.06 2.99 2rq9A6 TYR 59 HB3 -0.05 0.06 0.04 -0.04 2.98 2.99 2rq9A6 TYR 59 HD2 -0.06 -0.04 -0.37 -0.04 7.15 6.65 2rq9A6 TYR 59 HE2 -0.07 -0.01 -0.19 -0.04 6.85 6.54 2rq9A6 LEU 60 H 0.03 0.85 0.41 -0.55 8.37 9.12 2rq9A6 LEU 60 HA -0.06 0.05 0.54 -0.75 4.35 4.13 2rq9A6 LEU 60 HB2 -0.10 -0.04 -0.01 -0.04 1.64 1.45 2rq9A6 LEU 60 HB3 -0.21 0.02 0.20 -0.04 1.64 1.62 2rq9A6 LEU 60 HG -0.21 0.03 -0.27 -0.04 1.64 1.15 2rq9A6 LEU 60 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 2rq9A6 LEU 60 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.32 2rq9A6 ALA 61 H -0.21 0.56 0.39 -0.55 8.40 8.59 2rq9A6 ALA 61 HA 0.33 0.33 0.80 -0.75 4.34 5.04 2rq9A6 ALA 61 HB3 -0.26 -0.05 -0.31 -0.04 1.41 0.75 2rq9A6 MET 62 H 0.05 0.27 0.13 -0.55 8.47 8.37 2rq9A6 MET 62 HA 0.02 0.21 0.98 -0.75 4.52 4.98 2rq9A6 MET 62 HB2 0.24 -0.00 -0.09 -0.04 2.15 2.26 2rq9A6 MET 62 HB3 -0.03 -0.07 0.11 -0.04 2.03 2.00 2rq9A6 MET 62 HG2 0.12 0.20 -0.24 -0.04 2.63 2.66 2rq9A6 MET 62 HG3 0.07 0.07 -0.36 -0.04 2.56 2.29 2rq9A6 MET 62 HE3 0.22 0.06 -0.27 -0.04 2.10 2.07 2rq9A6 ASP 63 H 0.20 0.56 0.21 -0.55 8.40 8.82 2rq9A6 ASP 63 HA 0.37 0.11 0.39 -0.75 4.63 4.75 2rq9A6 ASP 63 HB2 0.17 -0.15 0.19 -0.04 2.71 2.88 2rq9A6 ASP 63 HB3 0.38 0.10 0.06 -0.04 2.70 3.20 2rq9A6 THR 64 H 0.21 0.17 0.15 -0.55 8.28 8.27 2rq9A6 THR 64 HA 0.56 0.20 0.54 -0.75 4.39 4.93 2rq9A6 THR 64 HB 0.27 0.06 0.13 -0.04 4.32 4.73 2rq9A6 THR 64 HG23 0.26 0.02 0.03 -0.04 1.22 1.49 2rq9A6 ASP 65 H 0.10 -0.03 -0.35 -0.55 8.40 7.58 2rq9A6 ASP 65 HA 0.00 0.21 0.59 -0.75 4.63 4.68 2rq9A6 ASP 65 HB2 0.03 -0.09 0.03 -0.04 2.71 2.64 2rq9A6 ASP 65 HB3 -0.01 0.06 0.07 -0.04 2.70 2.79 2rq9A6 GLY 66 H -0.04 0.27 -0.42 -0.55 8.43 7.70 2rq9A6 GLY 66 HA2 -0.43 0.11 0.30 -0.51 4.01 3.48 2rq9A6 GLY 66 HA3 -0.36 0.09 0.76 -0.51 4.01 3.99 2rq9A6 LEU 67 H -0.00 -0.09 -0.32 -0.55 8.37 7.41 2rq9A6 LEU 67 HA 0.01 0.22 0.55 -0.75 4.35 4.38 2rq9A6 LEU 67 HB2 0.05 -0.09 -0.02 -0.04 1.64 1.55 2rq9A6 LEU 67 HB3 0.05 0.10 0.07 -0.04 1.64 1.82 2rq9A6 LEU 67 HG 0.00 0.04 -0.01 -0.04 1.64 1.64 2rq9A6 LEU 67 HD13 -0.03 -0.01 -0.29 -0.04 0.93 0.56 2rq9A6 LEU 67 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.73 2rq9A6 LEU 68 H 0.06 0.15 0.16 -0.55 8.37 8.18 2rq9A6 LEU 68 HA 0.03 0.24 0.91 -0.75 4.35 4.78 2rq9A6 LEU 68 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 2rq9A6 LEU 68 HB3 0.00 0.01 -0.05 -0.04 1.64 1.57 2rq9A6 LEU 68 HG 0.08 0.03 -0.22 -0.04 1.64 1.49 2rq9A6 LEU 68 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 2rq9A6 LEU 68 HD23 0.09 0.00 -0.27 -0.04 0.89 0.67 2rq9A6 TYR 69 H -0.19 0.85 0.40 -0.55 8.29 8.80 2rq9A6 TYR 69 HA 0.02 0.09 0.50 -0.75 4.56 4.42 2rq9A6 TYR 69 HB2 0.02 0.10 0.04 -0.04 3.06 3.19 2rq9A6 TYR 69 HB3 0.03 -0.03 -0.38 -0.04 2.98 2.56 2rq9A6 TYR 69 HD2 0.04 0.05 -0.58 -0.04 7.15 6.62 2rq9A6 TYR 69 HE2 0.06 -0.09 -0.26 -0.04 6.85 6.52 2rq9A6 GLY 70 H 0.22 0.14 0.01 -0.55 8.43 8.25 2rq9A6 GLY 70 HA2 0.04 0.40 0.65 -0.51 4.01 4.60 2rq9A6 GLY 70 HA3 0.07 -0.04 0.23 -0.51 4.01 3.77 2rq9A6 SER 71 H 0.06 0.50 0.29 -0.55 8.46 8.77 2rq9A6 SER 71 HA 0.33 0.09 0.67 -0.75 4.49 4.83 2rq9A6 SER 71 HB2 0.19 0.00 0.03 -0.04 3.95 4.13 2rq9A6 SER 71 HB3 0.17 0.03 0.09 -0.04 3.93 4.17 2rq9A6 GLN 72 H 0.05 0.10 0.18 -0.55 8.47 8.25 2rq9A6 GLN 72 HA -0.11 0.15 0.46 -0.75 4.36 4.10 2rq9A6 GLN 72 HB2 -0.02 0.01 0.12 -0.04 2.15 2.23 2rq9A6 GLN 72 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 2rq9A6 GLN 72 HG2 -0.03 -0.02 -0.03 -0.04 2.40 2.28 2rq9A6 GLN 72 HG3 -0.06 0.06 0.10 -0.04 2.39 2.45 2rq9A6 GLN 72 HE21 -0.04 0.04 -0.00 -0.04 6.97 6.93 2rq9A6 GLN 72 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2rq9A6 THR 73 H 0.04 -0.00 -0.06 -0.55 8.28 7.71 2rq9A6 THR 73 HA 0.05 0.30 0.87 -0.75 4.39 4.86 2rq9A6 THR 73 HB 0.07 0.08 -0.02 -0.04 4.32 4.41 2rq9A6 THR 73 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 2rq9A6 PRO 74 HA 0.26 0.05 0.53 -0.51 4.44 4.77 2rq9A6 PRO 74 HB2 -0.08 0.00 -0.00 -0.04 2.28 2.16 2rq9A6 PRO 74 HB3 -0.29 0.06 0.03 -0.04 2.02 1.78 2rq9A6 PRO 74 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 2rq9A6 PRO 74 HG3 0.11 0.09 0.06 -0.04 2.03 2.24 2rq9A6 PRO 74 HD2 0.11 0.07 0.16 -0.04 3.68 3.98 2rq9A6 PRO 74 HD3 0.22 0.22 0.20 -0.04 3.65 4.25 2rq9A6 ASN 75 H 0.15 0.22 0.26 -0.55 8.53 8.62 2rq9A6 ASN 75 HA 0.09 0.30 0.98 -0.75 4.76 5.37 2rq9A6 ASN 75 HB2 0.14 0.03 0.07 -0.04 2.88 3.08 2rq9A6 ASN 75 HB3 0.11 -0.11 0.08 -0.04 2.79 2.82 2rq9A6 ASN 75 HD21 0.15 -0.01 -0.06 -0.04 7.03 7.07 2rq9A6 ASN 75 HD22 0.10 0.01 -0.12 -0.04 7.74 7.69 2rq9A6 GLU 76 H 0.08 0.25 0.16 -0.55 8.60 8.55 2rq9A6 GLU 76 HA 0.11 0.12 0.38 -0.75 4.29 4.14 2rq9A6 GLU 76 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 2rq9A6 GLU 76 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 2rq9A6 GLU 76 HG2 0.02 0.04 0.07 -0.04 2.34 2.42 2rq9A6 GLU 76 HG3 0.05 0.01 0.07 -0.04 2.34 2.43 2rq9A6 GLU 77 H 0.10 0.01 -0.60 -0.55 8.60 7.57 2rq9A6 GLU 77 HA 0.00 -0.02 0.47 -0.75 4.29 3.99 2rq9A6 GLU 77 HB2 0.13 -0.04 0.00 -0.04 2.09 2.14 2rq9A6 GLU 77 HB3 0.05 0.03 -0.03 -0.04 1.99 2.00 2rq9A6 GLU 77 HG2 0.27 -0.02 0.03 -0.04 2.34 2.58 2rq9A6 GLU 77 HG3 0.18 -0.06 -0.00 -0.04 2.34 2.42 2rq9A6 CYS 78 H 0.18 0.84 -0.10 -0.55 8.50 8.87 2rq9A6 CYS 78 HA 0.36 0.32 0.59 -0.75 4.58 5.10 2rq9A6 CYS 78 HB2 0.14 0.01 0.04 -0.04 2.97 3.12 2rq9A6 CYS 78 HB3 0.14 -0.02 0.05 -0.04 2.97 3.10 2rq9A6 LEU 79 H 0.21 0.16 -0.35 -0.55 8.37 7.85 2rq9A6 LEU 79 HA -0.12 0.15 0.77 -0.75 4.35 4.40 2rq9A6 LEU 79 HB2 0.04 -0.09 0.06 -0.04 1.64 1.61 2rq9A6 LEU 79 HB3 -0.05 0.01 0.22 -0.04 1.64 1.78 2rq9A6 LEU 79 HG -0.20 0.03 -0.05 -0.04 1.64 1.37 2rq9A6 LEU 79 HD13 -1.00 0.00 -0.02 -0.04 0.93 -0.12 2rq9A6 LEU 79 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 2rq9A6 PHE 80 H 0.13 0.51 0.42 -0.55 8.34 8.85 2rq9A6 PHE 80 HA -0.01 0.13 1.11 -0.75 4.62 5.10 2rq9A6 PHE 80 HB2 -0.02 0.06 0.02 -0.04 3.15 3.17 2rq9A6 PHE 80 HB3 0.08 -0.09 -0.06 -0.04 3.06 2.96 2rq9A6 PHE 80 HD2 0.06 -0.03 -0.70 -0.04 7.28 6.57 2rq9A6 PHE 80 HE2 0.03 0.11 0.03 -0.04 7.38 7.51 2rq9A6 PHE 80 HZ -0.04 -0.20 -0.12 -0.04 7.32 6.92 2rq9A6 LEU 81 H 0.12 0.75 0.42 -0.55 8.37 9.12 2rq9A6 LEU 81 HA 0.06 0.39 1.15 -0.75 4.35 5.19 2rq9A6 LEU 81 HB2 0.01 -0.09 0.12 -0.04 1.64 1.64 2rq9A6 LEU 81 HB3 0.01 0.08 0.12 -0.04 1.64 1.81 2rq9A6 LEU 81 HG -0.04 -0.03 -0.01 -0.04 1.64 1.52 2rq9A6 LEU 81 HD13 -0.04 0.04 -0.27 -0.04 0.93 0.62 2rq9A6 LEU 81 HD23 -0.08 -0.03 -0.17 -0.04 0.89 0.56 2rq9A6 GLU 82 H 0.09 0.23 0.09 -0.55 8.60 8.47 2rq9A6 GLU 82 HA 0.13 0.45 1.14 -0.75 4.29 5.26 2rq9A6 GLU 82 HB2 0.40 -0.00 -0.05 -0.04 2.09 2.39 2rq9A6 GLU 82 HB3 0.14 -0.06 -0.02 -0.04 1.99 2.01 2rq9A6 GLU 82 HG2 -0.01 0.01 0.15 -0.04 2.34 2.44 2rq9A6 GLU 82 HG3 0.22 -0.02 -0.04 -0.04 2.34 2.46 2rq9A6 ARG 83 H -0.02 0.34 0.32 -0.55 8.46 8.55 2rq9A6 ARG 83 HA 0.02 0.16 0.75 -0.75 4.34 4.52 2rq9A6 ARG 83 HB2 0.03 0.02 -0.30 -0.04 1.90 1.61 2rq9A6 ARG 83 HB3 0.04 -0.02 -0.16 -0.04 1.80 1.61 2rq9A6 ARG 83 HG2 0.01 -0.13 0.19 -0.04 1.67 1.70 2rq9A6 ARG 83 HG3 0.01 0.04 0.03 -0.04 1.67 1.71 2rq9A6 ARG 83 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 2rq9A6 ARG 83 HD3 0.02 0.06 -0.10 -0.04 3.22 3.16 2rq9A6 LEU 84 H 0.01 0.18 0.17 -0.55 8.37 8.18 2rq9A6 LEU 84 HA 0.01 0.21 1.02 -0.75 4.35 4.83 2rq9A6 LEU 84 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.62 2rq9A6 LEU 84 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2rq9A6 LEU 84 HG -0.05 -0.02 0.00 -0.04 1.64 1.54 2rq9A6 LEU 84 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 2rq9A6 LEU 84 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 2rq9A6 GLU 85 H 0.04 0.56 0.33 -0.55 8.60 8.98 2rq9A6 GLU 85 HA 0.07 0.21 0.81 -0.75 4.29 4.62 2rq9A6 GLU 85 HB2 0.13 0.10 0.02 -0.04 2.09 2.31 2rq9A6 GLU 85 HB3 0.14 -0.06 0.01 -0.04 1.99 2.04 2rq9A6 GLU 85 HG2 0.09 -0.00 -0.34 -0.04 2.34 2.05 2rq9A6 GLU 85 HG3 0.11 0.03 -0.28 -0.04 2.34 2.16 2rq9A6 GLU 86 H 0.10 0.19 0.08 -0.55 8.60 8.43 2rq9A6 GLU 86 HA 0.02 0.19 0.69 -0.75 4.29 4.43 2rq9A6 GLU 86 HB2 0.08 0.00 0.16 -0.04 2.09 2.28 2rq9A6 GLU 86 HB3 0.04 0.04 0.22 -0.04 1.99 2.25 2rq9A6 GLU 86 HG2 0.02 0.04 -0.08 -0.04 2.34 2.28 2rq9A6 GLU 86 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2rq9A6 ASN 87 H 0.05 0.13 -0.69 -0.55 8.53 7.47 2rq9A6 ASN 87 HA 0.01 0.25 0.73 -0.75 4.76 5.00 2rq9A6 ASN 87 HB2 0.17 -0.10 -0.12 -0.04 2.88 2.79 2rq9A6 ASN 87 HB3 0.19 0.04 0.09 -0.04 2.79 3.07 2rq9A6 ASN 87 HD21 0.14 -0.03 -0.07 -0.04 7.03 7.02 2rq9A6 ASN 87 HD22 0.02 0.03 -0.06 -0.04 7.74 7.70 2rq9A6 HIS 88 H -0.02 0.20 0.07 -0.55 8.41 8.12 2rq9A6 HIS 88 HA -0.07 0.05 0.35 -0.75 4.63 4.21 2rq9A6 HIS 88 HB2 -0.17 -0.05 -0.37 -0.04 3.26 2.62 2rq9A6 HIS 88 HB3 -0.31 0.08 0.19 -0.04 3.20 3.13 2rq9A6 HIS 88 HD2 -0.06 -0.01 -0.02 -0.04 6.97 6.83 2rq9A6 HIS 88 HE1 -0.03 0.00 0.03 -0.04 7.75 7.70 2rq9A6 TYR 89 H 0.09 -0.16 -0.36 -0.55 8.29 7.31 2rq9A6 TYR 89 HA 0.07 0.35 1.00 -0.75 4.56 5.22 2rq9A6 TYR 89 HB2 0.03 -0.16 -0.10 -0.04 3.06 2.79 2rq9A6 TYR 89 HB3 0.03 -0.06 0.03 -0.04 2.98 2.94 2rq9A6 TYR 89 HD2 0.03 0.05 -0.13 -0.04 7.15 7.05 2rq9A6 TYR 89 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 2rq9A6 ASN 90 H 0.24 0.92 0.51 -0.55 8.53 9.65 2rq9A6 ASN 90 HA 0.01 0.23 1.17 -0.75 4.76 5.42 2rq9A6 ASN 90 HB2 0.02 -0.03 0.03 -0.04 2.88 2.86 2rq9A6 ASN 90 HB3 -0.22 0.03 0.11 -0.04 2.79 2.67 2rq9A6 ASN 90 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.01 2rq9A6 ASN 90 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.70 2rq9A6 THR 91 H -0.17 0.34 0.34 -0.55 8.28 8.25 2rq9A6 THR 91 HA -0.03 0.36 0.95 -0.75 4.39 4.92 2rq9A6 THR 91 HB 0.25 0.02 -0.05 -0.04 4.32 4.50 2rq9A6 THR 91 HG23 0.09 -0.02 -0.39 -0.04 1.22 0.86 2rq9A6 TYR 92 H 0.27 0.21 0.23 -0.55 8.29 8.45 2rq9A6 TYR 92 HA 0.17 0.47 0.95 -0.75 4.56 5.39 2rq9A6 TYR 92 HB2 0.23 -0.10 0.07 -0.04 3.06 3.22 2rq9A6 TYR 92 HB3 0.14 0.04 -0.09 -0.04 2.98 3.03 2rq9A6 TYR 92 HD2 0.20 0.01 -0.13 -0.04 7.15 7.19 2rq9A6 TYR 92 HE2 0.01 -0.03 -0.15 -0.04 6.85 6.63 2rq9A6 ILE 93 H 0.27 0.44 0.34 -0.55 8.25 8.76 2rq9A6 ILE 93 HA 0.13 0.29 1.08 -0.75 4.18 4.92 2rq9A6 ILE 93 HB -0.09 -0.07 0.10 -0.04 1.89 1.80 2rq9A6 ILE 93 HG12 -0.93 0.25 -0.13 -0.04 1.49 0.64 2rq9A6 ILE 93 HG13 -0.22 -0.16 -0.61 -0.04 1.21 0.18 2rq9A6 ILE 93 HG23 -0.19 0.06 0.10 -0.04 0.93 0.86 2rq9A6 ILE 93 HD13 -0.42 -0.03 -0.13 -0.04 0.88 0.26 2rq9A6 SER 94 H -0.09 0.27 0.14 -0.55 8.46 8.24 2rq9A6 SER 94 HA -1.64 0.18 0.52 -0.75 4.49 2.80 2rq9A6 SER 94 HB2 -0.35 0.05 0.10 -0.04 3.95 3.71 2rq9A6 SER 94 HB3 -0.22 -0.12 -0.03 -0.04 3.93 3.52 2rq9A6 LYS 95 H -0.41 0.88 0.43 -0.55 8.42 8.76 2rq9A6 LYS 95 HA -0.14 0.08 0.43 -0.75 4.32 3.94 2rq9A6 LYS 95 HB2 -0.13 0.24 0.04 -0.04 1.87 1.97 2rq9A6 LYS 95 HB3 -0.09 -0.10 0.17 -0.04 1.79 1.73 2rq9A6 LYS 95 HG2 -0.09 -0.04 -0.01 -0.04 1.46 1.28 2rq9A6 LYS 95 HG3 -0.08 0.04 -0.07 -0.04 1.46 1.30 2rq9A6 LYS 95 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.56 2rq9A6 LYS 95 HD3 -0.06 -0.06 -0.05 -0.04 1.68 1.48 2rq9A6 LYS 95 HE2 -0.06 -0.02 -0.06 -0.04 2.99 2.82 2rq9A6 LYS 95 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.88 2rq9A6 LYS 96 H -0.06 0.25 -0.02 -0.55 8.42 8.04 2rq9A6 LYS 96 HA -0.12 0.06 0.32 -0.75 4.32 3.82 2rq9A6 LYS 96 HB2 0.08 -0.03 -0.04 -0.04 1.87 1.84 2rq9A6 LYS 96 HB3 -0.07 0.07 -0.08 -0.04 1.79 1.67 2rq9A6 LYS 96 HG2 -0.10 0.06 0.06 -0.04 1.46 1.43 2rq9A6 LYS 96 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 2rq9A6 LYS 96 HD2 0.06 -0.19 -0.03 -0.04 1.69 1.50 2rq9A6 LYS 96 HD3 0.05 0.06 -0.01 -0.04 1.68 1.74 2rq9A6 LYS 96 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 2rq9A6 LYS 96 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2rq9A6 HIS 97 H 0.01 0.02 -1.12 -0.55 8.41 6.77 2rq9A6 HIS 97 HA -0.44 0.15 0.86 -0.75 4.63 4.45 2rq9A6 HIS 97 HB2 -0.20 0.00 0.08 -0.04 3.26 3.11 2rq9A6 HIS 97 HB3 -1.04 0.01 0.05 -0.04 3.20 2.18 2rq9A6 HIS 97 HD2 -0.14 -0.21 -0.21 -0.04 6.97 6.36 2rq9A6 HIS 97 HE1 0.15 -0.10 -0.16 -0.04 7.75 7.61 2rq9A6 ALA 98 H -0.20 0.37 -0.08 -0.55 8.40 7.94 2rq9A6 ALA 98 HA -0.18 0.16 0.80 -0.75 4.34 4.36 2rq9A6 ALA 98 HB3 -0.13 -0.00 0.15 -0.04 1.41 1.39 2rq9A6 GLU 99 H -0.20 0.14 0.07 -0.55 8.60 8.05 2rq9A6 GLU 99 HA -0.12 0.14 0.48 -0.75 4.29 4.05 2rq9A6 GLU 99 HB2 -0.17 0.00 0.10 -0.04 2.09 1.98 2rq9A6 GLU 99 HB3 -0.13 0.04 0.01 -0.04 1.99 1.87 2rq9A6 GLU 99 HG2 -0.08 0.03 0.05 -0.04 2.34 2.30 2rq9A6 GLU 99 HG3 -0.10 -0.01 0.02 -0.04 2.34 2.21 2rq9A6 LYS 100 H -0.41 0.01 -0.60 -0.55 8.42 6.87 2rq9A6 LYS 100 HA -0.27 0.14 0.47 -0.75 4.32 3.90 2rq9A6 LYS 100 HB2 -1.62 0.04 -0.12 -0.04 1.87 0.13 2rq9A6 LYS 100 HB3 -1.44 0.04 0.00 -0.04 1.79 0.35 2rq9A6 LYS 100 HG2 -0.41 -0.01 -0.14 -0.04 1.46 0.86 2rq9A6 LYS 100 HG3 -0.70 -0.03 -0.01 -0.04 1.46 0.68 2rq9A6 LYS 100 HD2 -0.44 -0.02 -0.01 -0.04 1.69 1.18 2rq9A6 LYS 100 HD3 -1.01 0.02 -0.02 -0.04 1.68 0.63 2rq9A6 LYS 100 HE2 -0.09 0.05 -0.00 -0.04 2.99 2.90 2rq9A6 LYS 100 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 2rq9A6 ASN 101 H -0.20 0.23 -0.82 -0.55 8.53 7.19 2rq9A6 ASN 101 HA -0.14 0.06 0.25 -0.75 4.76 4.18 2rq9A6 ASN 101 HB2 0.14 0.11 0.16 -0.04 2.88 3.24 2rq9A6 ASN 101 HB3 0.14 -0.09 0.02 -0.04 2.79 2.82 2rq9A6 ASN 101 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 2rq9A6 ASN 101 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.66 2rq9A6 TRP 102 H -0.04 0.20 -0.01 -0.55 7.97 7.58 2rq9A6 TRP 102 HA 0.06 0.51 0.98 -0.75 4.62 5.42 2rq9A6 TRP 102 HB2 -0.03 0.01 0.07 -0.04 3.23 3.24 2rq9A6 TRP 102 HB3 0.02 -0.05 0.00 -0.04 3.23 3.17 2rq9A6 TRP 102 HD1 0.02 0.43 -0.67 -0.04 7.22 6.95 2rq9A6 TRP 102 HE1 0.02 0.04 -0.01 -0.04 10.20 10.20 2rq9A6 TRP 102 HE3 -0.04 0.00 -0.06 -0.04 7.59 7.45 2rq9A6 TRP 102 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.46 2rq9A6 TRP 102 HZ3 0.17 0.07 -0.03 -0.04 7.13 7.29 2rq9A6 TRP 102 HH2 0.13 0.02 0.02 -0.04 7.19 7.32 2rq9A6 PHE 103 H 0.42 0.34 0.25 -0.55 8.34 8.79 2rq9A6 PHE 103 HA 0.21 0.28 1.08 -0.75 4.62 5.43 2rq9A6 PHE 103 HB2 0.07 0.02 0.04 -0.04 3.15 3.24 2rq9A6 PHE 103 HB3 0.08 -0.09 -0.02 -0.04 3.06 3.00 2rq9A6 PHE 103 HD2 0.10 0.04 -0.13 -0.04 7.28 7.26 2rq9A6 PHE 103 HE2 0.08 0.04 -0.21 -0.04 7.38 7.24 2rq9A6 PHE 103 HZ 0.06 -0.02 -0.17 -0.04 7.32 7.16 2rq9A6 VAL 104 H 0.36 0.29 0.22 -0.55 8.24 8.56 2rq9A6 VAL 104 HA 0.23 0.10 0.41 -0.75 4.13 4.12 2rq9A6 VAL 104 HB 0.54 -0.11 0.22 -0.04 2.12 2.73 2rq9A6 VAL 104 HG13 0.32 0.04 -0.12 -0.04 0.97 1.16 2rq9A6 VAL 104 HG23 0.23 -0.02 -0.08 -0.04 0.95 1.05 2rq9A6 GLY 105 H 0.26 0.02 0.04 -0.55 8.43 8.20 2rq9A6 GLY 105 HA2 -0.62 0.21 0.33 -0.51 4.01 3.41 2rq9A6 GLY 105 HA3 -0.15 -0.10 -0.10 -0.51 4.01 3.15 2rq9A6 LEU 106 H -0.08 0.24 0.21 -0.55 8.37 8.19 2rq9A6 LEU 106 HA 0.04 0.08 1.02 -0.75 4.35 4.73 2rq9A6 LEU 106 HB2 0.12 -0.06 -0.03 -0.04 1.64 1.63 2rq9A6 LEU 106 HB3 0.05 0.01 -0.21 -0.04 1.64 1.45 2rq9A6 LEU 106 HG 0.30 -0.05 -0.92 -0.04 1.64 0.93 2rq9A6 LEU 106 HD13 0.30 -0.02 -0.33 -0.04 0.93 0.85 2rq9A6 LEU 106 HD23 0.10 -0.01 -0.52 -0.04 0.89 0.42 2rq9A6 LYS 107 H -0.00 0.43 0.07 -0.55 8.42 8.37 2rq9A6 LYS 107 HA -0.02 0.10 0.31 -0.75 4.32 3.97 2rq9A6 LYS 107 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 2rq9A6 LYS 107 HB3 -0.02 -0.14 0.18 -0.04 1.79 1.77 2rq9A6 LYS 107 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 2rq9A6 LYS 107 HG3 -0.02 0.12 -0.17 -0.04 1.46 1.36 2rq9A6 LYS 107 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.60 2rq9A6 LYS 107 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 2rq9A6 LYS 107 HE2 -0.02 0.03 0.06 -0.04 2.99 3.01 2rq9A6 LYS 107 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 2rq9A6 LYS 108 H -0.01 0.16 0.15 -0.55 8.42 8.17 2rq9A6 LYS 108 HA 0.07 0.24 0.62 -0.75 4.32 4.50 2rq9A6 LYS 108 HB2 0.00 -0.05 0.10 -0.04 1.87 1.89 2rq9A6 LYS 108 HB3 0.01 0.02 0.03 -0.04 1.79 1.82 2rq9A6 LYS 108 HG2 0.06 0.03 0.15 -0.04 1.46 1.65 2rq9A6 LYS 108 HG3 0.02 0.10 -0.12 -0.04 1.46 1.43 2rq9A6 LYS 108 HD2 0.01 0.11 0.09 -0.04 1.69 1.86 2rq9A6 LYS 108 HD3 0.00 -0.07 0.04 -0.04 1.68 1.61 2rq9A6 LYS 108 HE2 0.01 -0.05 0.02 -0.04 2.99 2.94 2rq9A6 LYS 108 HE3 0.02 0.03 0.07 -0.04 2.99 3.07 2rq9A6 ASN 109 H -0.04 -0.03 -0.21 -0.55 8.53 7.70 2rq9A6 ASN 109 HA -0.05 0.25 0.62 -0.75 4.76 4.82 2rq9A6 ASN 109 HB2 -0.04 -0.08 0.05 -0.04 2.88 2.77 2rq9A6 ASN 109 HB3 -0.05 0.03 -0.03 -0.04 2.79 2.69 2rq9A6 ASN 109 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 2rq9A6 ASN 109 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 2rq9A6 GLY 110 H -0.19 0.17 -0.75 -0.55 8.43 7.11 2rq9A6 GLY 110 HA2 -0.54 0.05 0.08 -0.51 4.01 3.09 2rq9A6 GLY 110 HA3 -0.49 0.16 0.34 -0.51 4.01 3.52 2rq9A6 SER 111 H -0.08 0.02 -0.17 -0.55 8.46 7.68 2rq9A6 SER 111 HA -0.03 0.16 1.00 -0.75 4.49 4.87 2rq9A6 SER 111 HB2 -0.04 -0.12 -0.10 -0.04 3.95 3.65 2rq9A6 SER 111 HB3 -0.02 0.12 0.06 -0.04 3.93 4.06 2rq9A6 CYS 112 H 0.01 0.22 0.19 -0.55 8.50 8.37 2rq9A6 CYS 112 HA 0.06 0.21 0.61 -0.75 4.58 4.70 2rq9A6 CYS 112 HB2 0.05 0.17 0.02 -0.04 2.97 3.18 2rq9A6 CYS 112 HB3 0.05 -0.01 0.04 -0.04 2.97 3.01 2rq9A6 LYS 113 H 0.04 0.63 0.19 -0.55 8.42 8.72 2rq9A6 LYS 113 HA -0.01 -0.05 0.74 -0.75 4.32 4.24 2rq9A6 LYS 113 HB2 -0.01 -0.23 -0.13 -0.04 1.87 1.46 2rq9A6 LYS 113 HB3 0.01 0.24 -0.03 -0.04 1.79 1.97 2rq9A6 LYS 113 HG2 -0.02 0.25 -0.13 -0.04 1.46 1.52 2rq9A6 LYS 113 HG3 -0.02 -0.14 0.03 -0.04 1.46 1.28 2rq9A6 LYS 113 HD2 -0.02 0.07 0.01 -0.04 1.69 1.71 2rq9A6 LYS 113 HD3 -0.03 -0.16 -0.09 -0.04 1.68 1.36 2rq9A6 LYS 113 HE2 -0.02 -0.09 -0.17 -0.04 2.99 2.67 2rq9A6 LYS 113 HE3 0.01 0.28 -0.12 -0.04 2.99 3.13 2rq9A6 ARG 114 H -0.05 -0.00 0.12 -0.55 8.46 7.98 2rq9A6 ARG 114 HA -0.12 0.09 0.19 -0.75 4.34 3.74 2rq9A6 ARG 114 HB2 -0.10 -0.02 0.10 -0.04 1.90 1.84 2rq9A6 ARG 114 HB3 -0.22 -0.08 -0.07 -0.04 1.80 1.39 2rq9A6 ARG 114 HG2 -0.14 0.05 0.07 -0.04 1.67 1.61 2rq9A6 ARG 114 HG3 -0.13 0.00 0.05 -0.04 1.67 1.55 2rq9A6 ARG 114 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.15 2rq9A6 ARG 114 HD3 -0.06 -0.02 0.07 -0.04 3.22 3.17 2rq9A6 GLY 115 H -0.42 -0.05 0.32 -0.55 8.43 7.73 2rq9A6 GLY 115 HA2 -0.05 0.29 0.63 -0.51 4.01 4.37 2rq9A6 GLY 115 HA3 -0.44 -0.03 0.35 -0.51 4.01 3.38 2rq9A6 PRO 116 HA -0.38 0.27 0.50 -0.51 4.44 4.31 2rq9A6 PRO 116 HB2 -0.13 0.02 0.07 -0.04 2.28 2.20 2rq9A6 PRO 116 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 2rq9A6 PRO 116 HG2 -0.40 0.05 -0.04 -0.04 2.03 1.60 2rq9A6 PRO 116 HG3 -0.86 0.08 -0.04 -0.04 2.03 1.16 2rq9A6 PRO 116 HD2 -0.60 -0.01 0.12 -0.04 3.68 3.14 2rq9A6 PRO 116 HD3 -1.61 0.04 0.17 -0.04 3.65 2.21 2rq9A6 ARG 117 H -0.25 0.11 -1.20 -0.55 8.46 6.57 2rq9A6 ARG 117 HA -0.04 0.24 0.90 -0.75 4.34 4.68 2rq9A6 ARG 117 HB2 -0.09 -0.01 -0.02 -0.04 1.90 1.74 2rq9A6 ARG 117 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.81 2rq9A6 ARG 117 HG2 -0.09 0.08 -0.44 -0.04 1.67 1.18 2rq9A6 ARG 117 HG3 -0.10 -0.05 -0.09 -0.04 1.67 1.38 2rq9A6 ARG 117 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.09 2rq9A6 ARG 117 HD3 -0.02 0.03 -0.00 -0.04 3.22 3.19 2rq9A6 THR 118 H 0.02 0.32 -0.20 -0.55 8.28 7.87 2rq9A6 THR 118 HA 0.03 0.09 0.88 -0.75 4.39 4.63 2rq9A6 THR 118 HB 0.27 -0.15 0.11 -0.04 4.32 4.51 2rq9A6 THR 118 HG23 0.12 0.01 -0.10 -0.04 1.22 1.21 2rq9A6 HIS 119 H -0.11 0.21 0.21 -0.55 8.41 8.17 2rq9A6 HIS 119 HA 0.04 0.15 0.37 -0.75 4.63 4.44 2rq9A6 HIS 119 HB2 0.01 -0.01 -0.49 -0.04 3.26 2.73 2rq9A6 HIS 119 HB3 -0.00 0.00 -0.06 -0.04 3.20 3.10 2rq9A6 HIS 119 HD2 0.11 -0.11 0.12 -0.04 6.97 7.05 2rq9A6 HIS 119 HE1 0.07 -0.03 0.02 -0.04 7.75 7.77 2rq9A6 TYR 120 H 0.27 0.22 0.13 -0.55 8.29 8.37 2rq9A6 TYR 120 HA -0.18 0.07 0.77 -0.75 4.56 4.46 2rq9A6 TYR 120 HB2 0.02 0.03 0.08 -0.04 3.06 3.15 2rq9A6 TYR 120 HB3 -0.01 0.04 0.17 -0.04 2.98 3.13 2rq9A6 TYR 120 HD2 -0.05 0.00 -0.01 -0.04 7.15 7.06 2rq9A6 TYR 120 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 2rq9A6 GLY 121 H -0.27 0.18 0.19 -0.55 8.43 7.97 2rq9A6 GLY 121 HA2 -0.36 0.03 0.29 -0.51 4.01 3.45 2rq9A6 GLY 121 HA3 -0.21 0.22 0.78 -0.51 4.01 4.30 2rq9A6 GLN 122 H -0.14 0.16 0.00 -0.55 8.47 7.94 2rq9A6 GLN 122 HA -0.09 0.22 0.67 -0.75 4.36 4.41 2rq9A6 GLN 122 HB2 -0.12 -0.05 0.12 -0.04 2.15 2.07 2rq9A6 GLN 122 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 2rq9A6 GLN 122 HG2 -0.05 0.06 -0.13 -0.04 2.40 2.24 2rq9A6 GLN 122 HG3 -0.05 -0.01 -0.19 -0.04 2.39 2.09 2rq9A6 GLN 122 HE21 -0.01 0.13 -0.03 -0.04 6.97 7.02 2rq9A6 GLN 122 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.55 2rq9A6 LYS 123 H -0.09 0.25 0.13 -0.55 8.42 8.15 2rq9A6 LYS 123 HA -0.16 0.15 0.66 -0.75 4.32 4.22 2rq9A6 LYS 123 HB2 -0.07 0.05 0.08 -0.04 1.87 1.89 2rq9A6 LYS 123 HB3 -0.08 0.05 0.10 -0.04 1.79 1.82 2rq9A6 LYS 123 HG2 -0.22 -0.05 0.03 -0.04 1.46 1.17 2rq9A6 LYS 123 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.37 2rq9A6 LYS 123 HD2 -0.03 0.12 -0.26 -0.04 1.69 1.48 2rq9A6 LYS 123 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 2rq9A6 LYS 123 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 2rq9A6 LYS 123 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 2rq9A6 ALA 124 H -0.15 -0.01 -0.64 -0.55 8.40 7.04 2rq9A6 ALA 124 HA -0.19 0.20 0.90 -0.75 4.34 4.50 2rq9A6 ALA 124 HB3 -0.09 0.04 -0.07 -0.04 1.41 1.25 2rq9A6 ILE 125 H -0.18 0.05 0.00 -0.55 8.25 7.57 2rq9A6 ILE 125 HA -0.09 0.04 0.32 -0.75 4.18 3.69 2rq9A6 ILE 125 HB 0.05 -0.01 0.05 -0.04 1.89 1.94 2rq9A6 ILE 125 HG12 -0.18 0.06 0.09 -0.04 1.49 1.41 2rq9A6 ILE 125 HG13 -0.08 0.02 -0.32 -0.04 1.21 0.78 2rq9A6 ILE 125 HG23 -0.40 0.03 0.02 -0.04 0.93 0.55 2rq9A6 ILE 125 HD13 -0.47 0.05 0.00 -0.04 0.88 0.42 2rq9A6 LEU 126 H -0.26 -0.05 -0.45 -0.55 8.37 7.06 2rq9A6 LEU 126 HA -0.11 0.14 0.42 -0.75 4.35 4.04 2rq9A6 LEU 126 HB2 -0.59 -0.00 -0.06 -0.04 1.64 0.95 2rq9A6 LEU 126 HB3 -0.51 0.01 -0.03 -0.04 1.64 1.07 2rq9A6 LEU 126 HG -0.15 0.02 0.04 -0.04 1.64 1.52 2rq9A6 LEU 126 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2rq9A6 LEU 126 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2rq9A6 PHE 127 H 0.08 0.39 0.45 -0.55 8.34 8.70 2rq9A6 PHE 127 HA 0.03 0.33 0.86 -0.75 4.62 5.08 2rq9A6 PHE 127 HB2 0.01 0.23 -0.01 -0.04 3.15 3.34 2rq9A6 PHE 127 HB3 0.21 -0.09 -0.12 -0.04 3.06 3.01 2rq9A6 PHE 127 HD2 0.23 0.00 -0.30 -0.04 7.28 7.17 2rq9A6 PHE 127 HE2 0.15 -0.06 -0.09 -0.04 7.38 7.34 2rq9A6 PHE 127 HZ 0.09 0.01 -0.20 -0.04 7.32 7.18 2rq9A6 LEU 128 H 0.50 0.11 0.24 -0.55 8.37 8.67 2rq9A6 LEU 128 HA 0.30 0.25 1.02 -0.75 4.35 5.16 2rq9A6 LEU 128 HB2 0.42 -0.02 -0.02 -0.04 1.64 1.98 2rq9A6 LEU 128 HB3 0.22 -0.07 0.16 -0.04 1.64 1.92 2rq9A6 LEU 128 HG 0.12 0.06 0.05 -0.04 1.64 1.83 2rq9A6 LEU 128 HD13 0.10 0.01 0.23 -0.04 0.93 1.23 2rq9A6 LEU 128 HD23 -0.15 -0.02 0.01 -0.04 0.89 0.69 2rq9A6 PRO 129 HA 0.14 0.36 0.69 -0.51 4.44 5.12 2rq9A6 PRO 129 HB2 0.09 0.06 -0.04 -0.04 2.28 2.35 2rq9A6 PRO 129 HB3 0.12 -0.00 -0.01 -0.04 2.02 2.09 2rq9A6 PRO 129 HG2 0.12 0.05 0.08 -0.04 2.03 2.24 2rq9A6 PRO 129 HG3 0.17 0.02 0.01 -0.04 2.03 2.19 2rq9A6 PRO 129 HD2 0.17 0.15 0.23 -0.04 3.68 4.19 2rq9A6 PRO 129 HD3 0.22 0.12 0.06 -0.04 3.65 4.00 2rq9A6 LEU 130 H 0.11 0.23 0.42 -0.55 8.37 8.58 2rq9A6 LEU 130 HA 0.10 0.26 0.90 -0.75 4.35 4.86 2rq9A6 LEU 130 HB2 0.12 -0.12 0.15 -0.04 1.64 1.75 2rq9A6 LEU 130 HB3 0.10 0.07 -0.03 -0.04 1.64 1.74 2rq9A6 LEU 130 HG 0.41 -0.05 -0.03 -0.04 1.64 1.93 2rq9A6 LEU 130 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 2rq9A6 LEU 130 HD23 0.43 -0.08 -0.25 -0.04 0.89 0.95 2rq9A6 PRO 131 HA 0.00 0.15 0.56 -0.51 4.44 4.64 2rq9A6 PRO 131 HB2 0.00 -0.01 0.03 -0.04 2.28 2.27 2rq9A6 PRO 131 HB3 0.01 0.06 0.04 -0.04 2.02 2.09 2rq9A6 PRO 131 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 2rq9A6 PRO 131 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2rq9A6 PRO 131 HD2 0.05 0.07 0.19 -0.04 3.68 3.95 2rq9A6 PRO 131 HD3 0.06 0.24 0.26 -0.04 3.65 4.17 2rq9A6 VAL 132 H -0.03 0.50 0.39 -0.55 8.24 8.54 2rq9A6 VAL 132 HA -0.04 0.12 0.72 -0.75 4.13 4.18 2rq9A6 VAL 132 HB -0.11 -0.07 0.02 -0.04 2.12 1.91 2rq9A6 VAL 132 HG13 -0.06 0.00 -0.22 -0.04 0.97 0.65 2rq9A6 VAL 132 HG23 -0.10 -0.02 0.04 -0.04 0.95 0.82 2rq9A6 SER 133 H -0.02 0.08 -0.15 -0.55 8.46 7.83 2rq9A6 SER 133 HA -0.01 -0.00 0.32 -0.75 4.49 4.04 2rq9A6 SER 133 HB2 -0.02 0.04 -0.45 -0.04 3.95 3.48 2rq9A6 SER 133 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.77 2rq9A6 SER 134 H -0.02 0.25 0.17 -0.55 8.46 8.32 2rq9A6 SER 134 HA -0.00 0.29 0.49 -0.75 4.49 4.51 2rq9A6 SER 134 HB2 -0.02 -0.03 0.19 -0.04 3.95 4.05 2rq9A6 SER 134 HB3 -0.01 0.09 -0.19 -0.04 3.93 3.78 2rq9A6 ASP 135 H -0.06 0.18 0.10 -0.55 8.40 8.07 2rq9A6 ASP 135 HA -0.13 0.02 0.40 -0.75 4.63 4.17 2rq9A6 ASP 135 HB2 -0.09 -0.05 -0.01 -0.04 2.71 2.52 2rq9A6 ASP 135 HB3 -0.09 0.08 -0.01 -0.04 2.70 2.63 2rq9A6 LEU 136 H -0.09 0.25 0.45 -0.55 8.37 8.43 2rq9A6 LEU 136 HA -0.03 -0.03 0.33 -0.75 4.35 3.86 2rq9A6 LEU 136 HB2 0.03 0.00 -0.51 -0.04 1.64 1.12 2rq9A6 LEU 136 HB3 0.11 0.04 0.17 -0.04 1.64 1.91 2rq9A6 LEU 136 HG 0.03 -0.01 0.09 -0.04 1.64 1.71 2rq9A6 LEU 136 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 2rq9A6 LEU 136 HD23 0.11 -0.01 0.07 -0.04 0.89 1.02 2rq9A6 GLU 137 H 0.12 0.03 0.15 -0.55 8.60 8.36 2rq9A6 GLU 137 HA 0.15 -0.03 0.32 -0.75 4.29 3.98 2rq9A6 GLU 137 HB2 0.32 0.02 0.15 -0.04 2.09 2.54 2rq9A6 GLU 137 HB3 0.28 -0.03 -0.04 -0.04 1.99 2.16 2rq9A6 GLU 137 HG2 0.14 -0.01 0.07 -0.04 2.34 2.50 2rq9A6 GLU 137 HG3 0.13 0.01 0.07 -0.04 2.34 2.51 2rq9A6 HIS 138 H 0.33 0.08 -0.00 -0.55 8.41 8.28 2rq9A6 HIS 138 HA 0.03 0.04 0.55 -0.75 4.63 4.50 2rq9A6 HIS 138 HB2 -0.05 -0.04 0.06 -0.04 3.26 3.19 2rq9A6 HIS 138 HB3 -0.07 0.30 -0.21 -0.04 3.20 3.17 2rq9A6 HIS 138 HD2 -0.07 -0.02 0.00 -0.04 6.97 6.84 2rq9A6 HIS 138 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 2rq9A6 HIS 139 H 0.22 0.07 0.05 -0.55 8.41 8.21 2rq9A6 HIS 139 HA -0.08 0.18 0.68 -0.75 4.63 4.66 2rq9A6 HIS 139 HB2 0.04 -0.01 0.05 -0.04 3.26 3.30 2rq9A6 HIS 139 HB3 0.07 -0.09 0.11 -0.04 3.20 3.24 2rq9A6 HIS 139 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 2rq9A6 HIS 139 HE1 -0.09 -0.02 -0.11 -0.04 7.75 7.49 2rq9A6 HIS 140 H 0.22 -0.03 0.05 -0.55 8.41 8.10 2rq9A6 HIS 140 HA 0.05 -0.08 0.40 -0.75 4.63 4.25 2rq9A6 HIS 140 HB2 -0.05 0.00 -0.52 -0.04 3.26 2.65 2rq9A6 HIS 140 HB3 -0.11 0.10 0.19 -0.04 3.20 3.34 2rq9A6 HIS 140 HD2 -0.09 0.03 -0.01 -0.04 6.97 6.87 2rq9A6 HIS 140 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2rq9A6 HIS 141 H 0.04 -0.01 0.08 -0.55 8.41 7.97 2rq9A6 HIS 141 HA 0.08 0.06 0.28 -0.75 4.63 4.30 2rq9A6 HIS 141 HB2 -0.11 -0.05 0.12 -0.04 3.26 3.18 2rq9A6 HIS 141 HB3 -0.04 0.02 -0.03 -0.04 3.20 3.11 2rq9A6 HIS 141 HD2 -0.02 0.03 -0.05 -0.04 6.97 6.88 2rq9A6 HIS 141 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.64 2rq9A6 HIS 142 H -0.41 0.25 0.21 -0.55 8.41 7.91 2rq9A6 HIS 142 HA 0.07 0.11 0.58 -0.75 4.63 4.65 2rq9A6 HIS 142 HB2 -0.02 0.10 -0.20 -0.04 3.26 3.10 2rq9A6 HIS 142 HB3 -0.01 -0.05 -0.05 -0.04 3.20 3.05 2rq9A6 HIS 142 HD2 0.07 -0.07 0.14 -0.04 6.97 7.06 2rq9A6 HIS 142 HE1 0.02 -0.02 0.02 -0.04 7.75 7.73 2rq9A6 HIS 143 H 0.19 0.15 0.05 -0.55 8.41 8.24 2rq9A6 HIS 143 HA 0.01 0.12 0.23 -0.75 4.63 4.22 2rq9A6 HIS 143 HB2 0.15 0.11 -0.44 -0.04 3.26 3.04 2rq9A6 HIS 143 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 2rq9A6 HIS 143 HD2 0.01 -0.01 0.07 -0.04 6.97 7.00 2rq9A6 HIS 143 HE1 0.04 -0.01 0.02 -0.04 7.75 7.75