============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 11 0.840 24.897 11.114 12.537 -99.200 -91.000 TRP 12 1.040 29.862 9.127 7.998 -99.200 -91.000 TRP6 12 1.020 31.539 10.314 9.172 -99.200 -91.000 PHE 14 1.000 29.615 3.906 13.938 -99.200 -91.000 TYR 20 0.840 26.576 -6.221 9.945 -99.200 -91.000 TRP 22 1.040 35.443 -1.662 12.627 -99.200 -91.000 TRP6 22 1.020 34.083 0.237 12.978 -99.200 -91.000 PHE 29 1.000 33.894 -6.844 26.594 -99.200 -91.000 HIS 47 0.900 35.105 5.635 12.633 -99.200 -91.000 TRP 51 1.040 23.173 7.874 24.734 -99.200 -91.000 TRP6 51 1.020 21.222 6.765 24.002 -99.200 -91.000 PHE 96 1.000 27.427 5.258 30.098 -99.200 -91.000 TRP 103 1.040 23.628 14.584 26.453 -99.200 -91.000 TRP6 103 1.020 24.994 12.681 26.695 -99.200 -91.000 TYR 105 0.840 25.615 16.889 15.766 -99.200 -91.000 HIS 113 0.900 26.135 16.178 29.695 -99.200 -91.000 TYR 117 0.840 27.240 7.337 26.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7kE1 PRO 1 HA -0.61 0.15 0.16 -0.51 4.44 3.63 1u7kE1 PRO 1 HB2 -3.39 -0.08 -0.07 -0.04 2.28 -1.29 1u7kE1 PRO 1 HB3 -1.14 0.06 0.05 -0.04 2.02 0.94 1u7kE1 PRO 1 HG2 -1.48 -0.03 -0.23 -0.04 2.03 0.26 1u7kE1 PRO 1 HG3 -1.00 -0.07 -0.01 -0.04 2.03 0.90 1u7kE1 PRO 1 HD2 -1.16 -0.25 0.10 -0.04 3.68 2.32 1u7kE1 PRO 1 HD3 -1.89 -0.10 0.06 -0.04 3.65 1.67 1u7kE1 LEU 2 H -0.27 0.64 0.16 -0.55 8.37 8.36 1u7kE1 LEU 2 HA -0.08 0.27 1.01 -0.75 4.35 4.81 1u7kE1 LEU 2 HB2 -0.08 0.16 0.13 -0.04 1.64 1.81 1u7kE1 LEU 2 HB3 -0.09 -0.09 0.01 -0.04 1.64 1.44 1u7kE1 LEU 2 HG -0.15 -0.07 -0.24 -0.04 1.64 1.14 1u7kE1 LEU 2 HD13 -0.13 0.00 -0.05 -0.04 0.93 0.71 1u7kE1 LEU 2 HD23 -0.69 -0.02 -0.15 -0.04 0.89 -0.01 1u7kE1 ARG 3 H 0.18 0.55 0.26 -0.55 8.46 8.90 1u7kE1 ARG 3 HA 0.11 0.22 0.39 -0.75 4.34 4.31 1u7kE1 ARG 3 HB2 0.10 -0.00 0.12 -0.04 1.90 2.08 1u7kE1 ARG 3 HB3 0.42 0.10 -0.14 -0.04 1.80 2.13 1u7kE1 ARG 3 HG2 0.17 0.03 -0.07 -0.04 1.67 1.76 1u7kE1 ARG 3 HG3 0.01 0.02 -0.08 -0.04 1.67 1.59 1u7kE1 ARG 3 HD2 -0.14 0.01 -0.04 -0.04 3.22 3.01 1u7kE1 ARG 3 HD3 -0.65 0.01 -0.11 -0.04 3.22 2.43 1u7kE1 GLY 5 HA2 -0.01 -0.04 0.10 -0.51 4.01 3.56 1u7kE1 GLY 5 HA3 0.02 -0.06 0.29 -0.51 4.01 3.75 1u7kE1 GLY 6 H -0.00 0.12 0.11 -0.55 8.43 8.11 1u7kE1 GLY 6 HA2 -0.00 0.16 0.52 -0.51 4.01 4.17 1u7kE1 GLY 6 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 1u7kE1 ASN 7 H 0.02 0.11 -0.27 -0.55 8.53 7.84 1u7kE1 ASN 7 HA 0.01 0.24 0.89 -0.75 4.76 5.15 1u7kE1 ASN 7 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 1u7kE1 ASN 7 HB3 0.01 -0.01 -0.04 -0.04 2.79 2.71 1u7kE1 ASN 7 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 1u7kE1 ASN 7 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1u7kE1 GLY 8 H 0.02 0.26 -0.30 -0.55 8.43 7.86 1u7kE1 GLY 8 HA2 0.02 0.09 0.23 -0.51 4.01 3.84 1u7kE1 GLY 8 HA3 0.02 0.00 0.32 -0.51 4.01 3.85 1u7kE1 GLN 9 H 0.04 -0.11 -0.62 -0.55 8.47 7.23 1u7kE1 GLN 9 HA 0.06 0.14 0.84 -0.75 4.36 4.65 1u7kE1 GLN 9 HB2 0.05 -0.09 -0.08 -0.04 2.15 1.98 1u7kE1 GLN 9 HB3 0.07 0.04 -0.15 -0.04 2.02 1.94 1u7kE1 GLN 9 HG2 0.05 0.05 0.00 -0.04 2.40 2.46 1u7kE1 GLN 9 HG3 0.05 -0.07 -0.01 -0.04 2.39 2.33 1u7kE1 GLN 9 HE21 0.05 -0.05 0.05 -0.04 6.97 6.98 1u7kE1 GLN 9 HE22 0.04 -0.03 0.03 -0.04 7.69 7.69 1u7kE1 LEU 10 H 0.12 0.09 0.10 -0.55 8.37 8.14 1u7kE1 LEU 10 HA 0.08 0.22 0.45 -0.75 4.35 4.34 1u7kE1 LEU 10 HB2 0.16 -0.00 0.10 -0.04 1.64 1.86 1u7kE1 LEU 10 HB3 0.26 -0.09 -0.03 -0.04 1.64 1.74 1u7kE1 LEU 10 HG -0.05 -0.01 -0.05 -0.04 1.64 1.49 1u7kE1 LEU 10 HD13 0.05 0.04 -0.06 -0.04 0.93 0.92 1u7kE1 LEU 10 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.97 1u7kE1 GLN 11 H 0.08 0.75 0.44 -0.55 8.47 9.19 1u7kE1 GLN 11 HA 0.16 0.07 0.93 -0.75 4.36 4.76 1u7kE1 GLN 11 HB2 0.08 -0.06 -0.04 -0.04 2.15 2.09 1u7kE1 GLN 11 HB3 0.08 0.18 0.06 -0.04 2.02 2.30 1u7kE1 GLN 11 HG2 0.17 0.00 -0.45 -0.04 2.40 2.07 1u7kE1 GLN 11 HG3 0.11 0.00 -0.08 -0.04 2.39 2.38 1u7kE1 GLN 11 HE21 -0.12 -0.05 -0.06 -0.04 6.97 6.69 1u7kE1 GLN 11 HE22 -0.05 0.06 -0.10 -0.04 7.69 7.55 1u7kE1 TYR 12 H 0.26 0.10 0.18 -0.55 8.29 8.27 1u7kE1 TYR 12 HA -0.01 0.44 1.03 -0.75 4.56 5.26 1u7kE1 TYR 12 HB2 -0.17 -0.06 0.03 -0.04 3.06 2.83 1u7kE1 TYR 12 HB3 0.11 -0.07 0.12 -0.04 2.98 3.09 1u7kE1 TYR 12 HD2 -0.09 -0.02 -0.16 -0.04 7.15 6.84 1u7kE1 TYR 12 HE2 -0.10 -0.11 -0.08 -0.04 6.85 6.52 1u7kE1 TRP 13 H -0.79 0.76 0.30 -0.55 7.97 7.69 1u7kE1 TRP 13 HA -0.26 0.06 0.41 -0.75 4.62 4.07 1u7kE1 TRP 13 HB2 -0.12 -0.04 0.12 -0.04 3.23 3.15 1u7kE1 TRP 13 HB3 -0.14 0.00 -0.09 -0.04 3.23 2.96 1u7kE1 TRP 13 HD1 -0.08 0.04 -0.09 -0.04 7.22 7.05 1u7kE1 TRP 13 HE1 -0.00 -0.13 -0.06 -0.04 10.20 9.97 1u7kE1 TRP 13 HE3 -0.19 -0.01 -0.30 -0.04 7.59 7.05 1u7kE1 TRP 13 HZ2 -0.04 -0.05 -0.07 -0.04 7.44 7.23 1u7kE1 TRP 13 HZ3 -0.12 0.01 -0.52 -0.04 7.13 6.46 1u7kE1 TRP 13 HH2 -0.13 0.08 -0.13 -0.04 7.19 6.97 1u7kE1 PRO 14 HA -0.37 0.05 0.51 -0.51 4.44 4.12 1u7kE1 PRO 14 HB2 0.03 0.12 -0.06 -0.04 2.28 2.34 1u7kE1 PRO 14 HB3 0.08 -0.02 0.09 -0.04 2.02 2.13 1u7kE1 PRO 14 HG2 0.10 0.02 0.05 -0.04 2.03 2.16 1u7kE1 PRO 14 HG3 0.18 0.02 0.05 -0.04 2.03 2.24 1u7kE1 PRO 14 HD2 0.16 0.09 0.16 -0.04 3.68 4.05 1u7kE1 PRO 14 HD3 0.12 0.13 0.16 -0.04 3.65 4.03 1u7kE1 PHE 15 H -0.19 0.06 0.15 -0.55 8.34 7.81 1u7kE1 PHE 15 HA -0.19 0.08 0.45 -0.75 4.62 4.21 1u7kE1 PHE 15 HB2 -0.11 -0.05 0.06 -0.04 3.15 3.00 1u7kE1 PHE 15 HB3 -0.15 0.06 -0.13 -0.04 3.06 2.80 1u7kE1 PHE 15 HD2 -0.05 -0.04 0.04 -0.04 7.28 7.19 1u7kE1 PHE 15 HE2 -0.08 0.06 -0.02 -0.04 7.38 7.29 1u7kE1 PHE 15 HZ -0.04 0.04 -0.09 -0.04 7.32 7.18 1u7kE1 SER 16 H 0.17 0.14 0.18 -0.55 8.46 8.39 1u7kE1 SER 16 HA 0.06 0.15 0.64 -0.75 4.49 4.58 1u7kE1 SER 16 HB2 0.11 0.16 0.14 -0.04 3.95 4.32 1u7kE1 SER 16 HB3 -0.01 -0.07 0.16 -0.04 3.93 3.98 1u7kE1 SER 17 H -0.01 0.21 0.16 -0.55 8.46 8.27 1u7kE1 SER 17 HA -0.24 0.13 0.37 -0.75 4.49 4.00 1u7kE1 SER 17 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1u7kE1 SER 17 HB3 -0.00 0.08 0.11 -0.04 3.93 4.07 1u7kE1 SER 18 H -0.04 0.08 -0.16 -0.55 8.46 7.79 1u7kE1 SER 18 HA -0.00 0.10 0.38 -0.75 4.49 4.21 1u7kE1 SER 18 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.86 1u7kE1 SER 18 HB3 -0.05 0.07 -0.02 -0.04 3.93 3.89 1u7kE1 ASP 19 H -0.27 0.09 -0.32 -0.55 8.40 7.35 1u7kE1 ASP 19 HA -0.70 0.08 0.44 -0.75 4.63 3.69 1u7kE1 ASP 19 HB2 -0.56 0.09 0.13 -0.04 2.71 2.34 1u7kE1 ASP 19 HB3 -1.80 0.05 -0.03 -0.04 2.70 0.88 1u7kE1 LEU 20 H -0.61 0.34 -0.14 -0.55 8.37 7.41 1u7kE1 LEU 20 HA -0.46 0.05 0.32 -0.75 4.35 3.50 1u7kE1 LEU 20 HB2 -0.59 0.03 0.14 -0.04 1.64 1.17 1u7kE1 LEU 20 HB3 -0.45 0.04 -0.02 -0.04 1.64 1.17 1u7kE1 LEU 20 HG -0.58 -0.01 -0.02 -0.04 1.64 0.99 1u7kE1 LEU 20 HD13 -0.25 -0.00 -0.11 -0.04 0.93 0.53 1u7kE1 LEU 20 HD23 -0.47 0.01 -0.02 -0.04 0.89 0.37 1u7kE1 TYR 21 H -0.36 0.61 -0.06 -0.55 8.29 7.93 1u7kE1 TYR 21 HA -0.07 0.08 0.49 -0.75 4.56 4.31 1u7kE1 TYR 21 HB2 -0.10 0.03 0.08 -0.04 3.06 3.02 1u7kE1 TYR 21 HB3 -0.06 -0.02 0.03 -0.04 2.98 2.89 1u7kE1 TYR 21 HD2 -0.05 -0.01 -0.07 -0.04 7.15 6.98 1u7kE1 TYR 21 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 1u7kE1 ASN 22 H -0.19 0.56 -0.18 -0.55 8.53 8.17 1u7kE1 ASN 22 HA -0.00 -0.01 0.45 -0.75 4.76 4.45 1u7kE1 ASN 22 HB2 -0.32 0.08 0.18 -0.04 2.88 2.78 1u7kE1 ASN 22 HB3 -0.05 -0.04 -0.01 -0.04 2.79 2.65 1u7kE1 ASN 22 HD21 -0.05 -0.08 -0.05 -0.04 7.03 6.80 1u7kE1 ASN 22 HD22 -0.10 -0.03 -0.07 -0.04 7.74 7.51 1u7kE1 TRP 23 H -0.28 0.58 -0.19 -0.55 7.97 7.54 1u7kE1 TRP 23 HA -0.02 0.01 0.35 -0.75 4.62 4.20 1u7kE1 TRP 23 HB2 -0.12 0.12 0.11 -0.04 3.23 3.29 1u7kE1 TRP 23 HB3 -0.08 -0.05 -0.02 -0.04 3.23 3.04 1u7kE1 TRP 23 HD1 -0.02 -0.01 -0.09 -0.04 7.22 7.05 1u7kE1 TRP 23 HE1 0.00 -0.04 -0.03 -0.04 10.20 10.09 1u7kE1 TRP 23 HE3 -0.33 0.04 -0.07 -0.04 7.59 7.19 1u7kE1 TRP 23 HZ2 -0.08 -0.01 -0.04 -0.04 7.44 7.27 1u7kE1 TRP 23 HZ3 -0.92 -0.02 -0.08 -0.04 7.13 6.07 1u7kE1 TRP 23 HH2 -0.57 -0.00 -0.04 -0.04 7.19 6.53 1u7kE1 LYS 24 H 0.12 0.40 -0.18 -0.55 8.42 8.21 1u7kE1 LYS 24 HA 0.10 0.05 0.44 -0.75 4.32 4.16 1u7kE1 LYS 24 HB2 0.09 0.01 0.06 -0.04 1.87 1.98 1u7kE1 LYS 24 HB3 0.13 0.02 0.19 -0.04 1.79 2.08 1u7kE1 LYS 24 HG2 0.08 0.01 -0.38 -0.04 1.46 1.13 1u7kE1 LYS 24 HG3 0.07 -0.03 -0.03 -0.04 1.46 1.44 1u7kE1 LYS 24 HD2 0.17 -0.06 -0.00 -0.04 1.69 1.77 1u7kE1 LYS 24 HD3 0.07 -0.08 -0.03 -0.04 1.68 1.60 1u7kE1 LYS 24 HE2 0.09 0.10 -0.00 -0.04 2.99 3.13 1u7kE1 LYS 24 HE3 0.11 -0.08 0.03 -0.04 2.99 3.00 1u7kE1 ASN 25 H 0.08 0.53 -0.15 -0.55 8.53 8.45 1u7kE1 ASN 25 HA 0.05 0.04 0.26 -0.75 4.76 4.36 1u7kE1 ASN 25 HB2 0.04 0.04 0.12 -0.04 2.88 3.05 1u7kE1 ASN 25 HB3 0.03 -0.08 0.05 -0.04 2.79 2.74 1u7kE1 ASN 25 HD21 -0.01 -0.10 -0.03 -0.04 7.03 6.85 1u7kE1 ASN 25 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.57 1u7kE1 ASN 26 H 0.09 0.41 -0.32 -0.55 8.53 8.17 1u7kE1 ASN 26 HA 0.05 0.10 0.76 -0.75 4.76 4.91 1u7kE1 ASN 26 HB2 0.11 0.15 0.09 -0.04 2.88 3.19 1u7kE1 ASN 26 HB3 0.07 -0.08 0.16 -0.04 2.79 2.89 1u7kE1 ASN 26 HD21 0.04 -0.12 -0.02 -0.04 7.03 6.89 1u7kE1 ASN 26 HD22 0.07 0.49 0.11 -0.04 7.74 8.36 1u7kE1 ASN 27 H 0.06 0.44 -0.36 -0.55 8.53 8.13 1u7kE1 ASN 27 HA 0.04 0.10 0.87 -0.75 4.76 5.01 1u7kE1 ASN 27 HB2 0.06 0.14 0.04 -0.04 2.88 3.09 1u7kE1 ASN 27 HB3 0.04 -0.01 0.04 -0.04 2.79 2.81 1u7kE1 ASN 27 HD21 0.07 -0.11 -0.12 -0.04 7.03 6.82 1u7kE1 ASN 27 HD22 0.11 0.49 -0.06 -0.04 7.74 8.25 1u7kE1 PRO 28 HA 0.02 0.06 0.57 -0.51 4.44 4.58 1u7kE1 PRO 28 HB2 0.00 0.09 -0.03 -0.04 2.28 2.31 1u7kE1 PRO 28 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1u7kE1 PRO 28 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 1u7kE1 PRO 28 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1u7kE1 PRO 28 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 1u7kE1 PRO 28 HD3 0.02 0.18 0.21 -0.04 3.65 4.01 1u7kE1 SER 29 H 0.03 0.03 0.16 -0.55 8.46 8.14 1u7kE1 SER 29 HA 0.07 0.28 0.54 -0.75 4.49 4.63 1u7kE1 SER 29 HB2 0.07 -0.04 0.19 -0.04 3.95 4.12 1u7kE1 SER 29 HB3 0.04 0.12 0.17 -0.04 3.93 4.22 1u7kE1 PHE 30 H 0.20 0.21 0.20 -0.55 8.34 8.39 1u7kE1 PHE 30 HA -0.01 0.12 0.31 -0.75 4.62 4.29 1u7kE1 PHE 30 HB2 -0.01 0.11 0.12 -0.04 3.15 3.33 1u7kE1 PHE 30 HB3 -0.01 -0.13 0.12 -0.04 3.06 3.00 1u7kE1 PHE 30 HD2 -0.02 -0.06 -0.07 -0.04 7.28 7.10 1u7kE1 PHE 30 HE2 -0.02 0.06 -0.13 -0.04 7.38 7.26 1u7kE1 PHE 30 HZ -0.02 -0.01 -0.17 -0.04 7.32 7.07 1u7kE1 SER 31 H 0.11 -0.02 -0.15 -0.55 8.46 7.85 1u7kE1 SER 31 HA -0.09 0.19 0.36 -0.75 4.49 4.20 1u7kE1 SER 31 HB2 0.03 -0.09 0.05 -0.04 3.95 3.91 1u7kE1 SER 31 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 1u7kE1 GLU 32 H -0.01 -0.06 -0.39 -0.55 8.60 7.60 1u7kE1 GLU 32 HA -0.03 0.09 0.49 -0.75 4.29 4.08 1u7kE1 GLU 32 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.16 1u7kE1 GLU 32 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 1u7kE1 GLU 32 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1u7kE1 GLU 32 HG3 0.00 -0.09 0.01 -0.04 2.34 2.22 1u7kE1 ASP 33 H -0.08 0.42 -0.39 -0.55 8.40 7.80 1u7kE1 ASP 33 HA -0.09 0.14 0.64 -0.75 4.63 4.57 1u7kE1 ASP 33 HB2 -0.03 0.05 -0.32 -0.04 2.71 2.37 1u7kE1 ASP 33 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.71 1u7kE1 PRO 34 HA -0.57 -0.01 0.41 -0.51 4.44 3.76 1u7kE1 PRO 34 HB2 -0.31 -0.01 -0.01 -0.04 2.28 1.90 1u7kE1 PRO 34 HB3 -1.23 -0.01 0.10 -0.04 2.02 0.85 1u7kE1 PRO 34 HG2 -0.26 0.15 0.11 -0.04 2.03 1.99 1u7kE1 PRO 34 HG3 -0.50 0.13 0.13 -0.04 2.03 1.74 1u7kE1 PRO 34 HD2 -0.16 0.03 0.15 -0.04 3.68 3.66 1u7kE1 PRO 34 HD3 -0.21 0.25 -0.09 -0.04 3.65 3.55 1u7kE1 GLY 35 H -0.11 0.14 -0.30 -0.55 8.43 7.62 1u7kE1 GLY 35 HA2 -0.02 0.08 0.34 -0.51 4.01 3.90 1u7kE1 GLY 35 HA3 -0.04 0.05 0.26 -0.51 4.01 3.78 1u7kE1 LYS 36 H -0.02 0.39 -0.21 -0.55 8.42 8.02 1u7kE1 LYS 36 HA -0.01 0.05 0.44 -0.75 4.32 4.05 1u7kE1 LYS 36 HB2 0.01 0.10 0.14 -0.04 1.87 2.09 1u7kE1 LYS 36 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 1u7kE1 LYS 36 HG2 -0.02 -0.07 0.06 -0.04 1.46 1.39 1u7kE1 LYS 36 HG3 -0.00 0.03 0.07 -0.04 1.46 1.52 1u7kE1 LYS 36 HD2 0.00 0.05 0.04 -0.04 1.69 1.73 1u7kE1 LYS 36 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1u7kE1 LYS 36 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1u7kE1 LYS 36 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1u7kE1 LEU 37 H 0.06 0.27 -0.03 -0.55 8.37 8.12 1u7kE1 LEU 37 HA -0.00 0.06 0.48 -0.75 4.35 4.13 1u7kE1 LEU 37 HB2 0.21 0.01 0.06 -0.04 1.64 1.87 1u7kE1 LEU 37 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.62 1u7kE1 LEU 37 HG 0.07 0.13 -0.01 -0.04 1.64 1.79 1u7kE1 LEU 37 HD13 0.09 -0.04 0.02 -0.04 0.93 0.96 1u7kE1 LEU 37 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1u7kE1 THR 38 H 0.10 0.45 -0.36 -0.55 8.28 7.92 1u7kE1 THR 38 HA 0.05 0.03 0.37 -0.75 4.39 4.09 1u7kE1 THR 38 HB 0.05 0.00 0.12 -0.04 4.32 4.45 1u7kE1 THR 38 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1u7kE1 ALA 39 H -0.00 0.59 -0.06 -0.55 8.40 8.37 1u7kE1 ALA 39 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1u7kE1 ALA 39 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1u7kE1 LEU 40 H -0.07 0.48 -0.23 -0.55 8.37 8.01 1u7kE1 LEU 40 HA -0.18 0.00 0.44 -0.75 4.35 3.86 1u7kE1 LEU 40 HB2 -0.12 0.06 0.10 -0.04 1.64 1.64 1u7kE1 LEU 40 HB3 -0.16 0.07 0.16 -0.04 1.64 1.66 1u7kE1 LEU 40 HG -0.55 -0.08 0.02 -0.04 1.64 0.99 1u7kE1 LEU 40 HD13 -0.14 0.01 -0.02 -0.04 0.93 0.74 1u7kE1 LEU 40 HD23 -0.82 -0.01 -0.24 -0.04 0.89 -0.23 1u7kE1 ILE 41 H -0.13 0.77 -0.03 -0.55 8.25 8.31 1u7kE1 ILE 41 HA -0.26 -0.05 0.40 -0.75 4.18 3.51 1u7kE1 ILE 41 HB -0.09 0.17 0.13 -0.04 1.89 2.06 1u7kE1 ILE 41 HG12 -0.18 -0.09 -0.03 -0.04 1.49 1.15 1u7kE1 ILE 41 HG13 -0.16 0.03 0.04 -0.04 1.21 1.08 1u7kE1 ILE 41 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.63 1u7kE1 ILE 41 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 1u7kE1 GLU 42 H -0.07 0.69 -0.16 -0.55 8.60 8.52 1u7kE1 GLU 42 HA -0.03 0.01 0.37 -0.75 4.29 3.88 1u7kE1 GLU 42 HB2 -0.02 0.06 0.11 -0.04 2.09 2.19 1u7kE1 GLU 42 HB3 -0.04 0.11 0.18 -0.04 1.99 2.19 1u7kE1 GLU 42 HG2 -0.02 -0.03 -0.30 -0.04 2.34 1.95 1u7kE1 GLU 42 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.26 1u7kE1 SER 43 H -0.09 0.48 -0.29 -0.55 8.46 8.01 1u7kE1 SER 43 HA -0.03 0.00 0.44 -0.75 4.49 4.15 1u7kE1 SER 43 HB2 -0.06 0.10 0.17 -0.04 3.95 4.11 1u7kE1 SER 43 HB3 -0.14 0.13 0.21 -0.04 3.93 4.10 1u7kE1 VAL 44 H -0.21 0.64 0.00 -0.55 8.24 8.12 1u7kE1 VAL 44 HA 0.05 -0.08 0.40 -0.75 4.13 3.76 1u7kE1 VAL 44 HB -0.37 0.11 0.14 -0.04 2.12 1.95 1u7kE1 VAL 44 HG13 -0.24 -0.02 -0.12 -0.04 0.97 0.55 1u7kE1 VAL 44 HG23 -1.06 0.03 0.02 -0.04 0.95 -0.11 1u7kE1 LEU 45 H -0.05 0.77 -0.17 -0.55 8.37 8.38 1u7kE1 LEU 45 HA 0.05 -0.04 0.38 -0.75 4.35 3.99 1u7kE1 LEU 45 HB2 0.00 0.19 0.09 -0.04 1.64 1.89 1u7kE1 LEU 45 HB3 0.04 -0.06 0.02 -0.04 1.64 1.59 1u7kE1 LEU 45 HG -0.03 0.22 0.01 -0.04 1.64 1.80 1u7kE1 LEU 45 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.85 1u7kE1 LEU 45 HD23 0.06 -0.04 -0.00 -0.04 0.89 0.86 1u7kE1 THR 46 H 0.02 0.38 -0.38 -0.55 8.28 7.75 1u7kE1 THR 46 HA 0.04 0.12 0.90 -0.75 4.39 4.69 1u7kE1 THR 46 HB 0.02 0.13 0.23 -0.04 4.32 4.65 1u7kE1 THR 46 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 1u7kE1 THR 47 H 0.07 0.60 0.22 -0.55 8.28 8.62 1u7kE1 THR 47 HA 0.03 0.05 0.37 -0.75 4.39 4.09 1u7kE1 THR 47 HB 0.01 -0.04 0.05 -0.04 4.32 4.29 1u7kE1 THR 47 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 1u7kE1 HIS 48 H 0.24 0.56 -0.07 -0.55 8.41 8.59 1u7kE1 HIS 48 HA 0.03 0.16 0.73 -0.75 4.63 4.79 1u7kE1 HIS 48 HB2 0.11 0.17 0.05 -0.04 3.26 3.55 1u7kE1 HIS 48 HB3 -0.12 -0.10 0.06 -0.04 3.20 3.00 1u7kE1 HIS 48 HD2 0.19 -0.03 -0.02 -0.04 6.97 7.07 1u7kE1 HIS 48 HE1 0.32 -0.01 -0.05 -0.04 7.75 7.96 1u7kE1 GLN 49 H 0.06 0.20 -0.48 -0.55 8.47 7.71 1u7kE1 GLN 49 HA 0.03 0.25 0.36 -0.75 4.36 4.25 1u7kE1 GLN 49 HB2 -0.02 0.17 -0.16 -0.04 2.15 2.10 1u7kE1 GLN 49 HB3 -0.01 -0.13 0.17 -0.04 2.02 2.01 1u7kE1 GLN 49 HG2 0.03 0.02 0.09 -0.04 2.40 2.50 1u7kE1 GLN 49 HG3 0.03 0.19 -0.04 -0.04 2.39 2.53 1u7kE1 GLN 49 HE21 0.03 -0.12 -0.04 -0.04 6.97 6.80 1u7kE1 GLN 49 HE22 0.03 0.11 -0.01 -0.04 7.69 7.78 1u7kE1 PRO 50 HA -0.16 0.01 0.35 -0.51 4.44 4.13 1u7kE1 PRO 50 HB2 0.08 -0.01 -0.12 -0.04 2.28 2.19 1u7kE1 PRO 50 HB3 0.06 -0.02 -0.05 -0.04 2.02 1.97 1u7kE1 PRO 50 HG2 0.10 0.04 0.03 -0.04 2.03 2.16 1u7kE1 PRO 50 HG3 0.12 -0.00 -0.08 -0.04 2.03 2.02 1u7kE1 PRO 50 HD2 0.06 0.38 0.22 -0.04 3.68 4.30 1u7kE1 PRO 50 HD3 0.09 0.08 -0.23 -0.04 3.65 3.55 1u7kE1 THR 51 H 0.01 0.06 0.15 -0.55 8.28 7.96 1u7kE1 THR 51 HA 0.15 0.24 0.65 -0.75 4.39 4.67 1u7kE1 THR 51 HB 0.17 -0.07 0.19 -0.04 4.32 4.57 1u7kE1 THR 51 HG23 0.07 0.06 0.04 -0.04 1.22 1.34 1u7kE1 TRP 52 H 0.32 0.18 0.13 -0.55 7.97 8.05 1u7kE1 TRP 52 HA -0.19 0.18 0.39 -0.75 4.62 4.25 1u7kE1 TRP 52 HB2 -0.27 0.07 0.11 -0.04 3.23 3.10 1u7kE1 TRP 52 HB3 -0.26 -0.06 0.12 -0.04 3.23 2.99 1u7kE1 TRP 52 HD1 -1.64 0.05 -0.01 -0.04 7.22 5.58 1u7kE1 TRP 52 HE1 -0.53 0.46 -0.08 -0.04 10.20 10.01 1u7kE1 TRP 52 HE3 -0.20 -0.08 -0.29 -0.04 7.59 6.98 1u7kE1 TRP 52 HZ2 -0.18 0.15 -0.62 -0.04 7.44 6.74 1u7kE1 TRP 52 HZ3 -0.13 -0.03 -0.07 -0.04 7.13 6.85 1u7kE1 TRP 52 HH2 -0.12 -0.00 -0.12 -0.04 7.19 6.90 1u7kE1 ASP 53 H 0.25 0.10 -0.11 -0.55 8.40 8.09 1u7kE1 ASP 53 HA -0.03 0.12 0.43 -0.75 4.63 4.40 1u7kE1 ASP 53 HB2 0.07 -0.01 0.02 -0.04 2.71 2.75 1u7kE1 ASP 53 HB3 0.08 0.04 0.01 -0.04 2.70 2.80 1u7kE1 ASP 54 H 0.06 0.04 -0.33 -0.55 8.40 7.62 1u7kE1 ASP 54 HA 0.10 0.02 0.39 -0.75 4.63 4.38 1u7kE1 ASP 54 HB2 0.01 0.17 0.10 -0.04 2.71 2.94 1u7kE1 ASP 54 HB3 -0.05 0.06 -0.02 -0.04 2.70 2.65 1u7kE1 CYS 55 H -0.02 0.55 -0.32 -0.55 8.50 8.16 1u7kE1 CYS 55 HA 0.05 0.01 0.37 -0.75 4.58 4.25 1u7kE1 CYS 55 HB2 -0.13 0.13 0.10 -0.04 2.97 3.03 1u7kE1 CYS 55 HB3 0.05 -0.02 -0.05 -0.04 2.97 2.91 1u7kE1 GLN 56 H -0.38 0.43 -0.20 -0.55 8.47 7.77 1u7kE1 GLN 56 HA -0.26 0.05 0.42 -0.75 4.36 3.82 1u7kE1 GLN 56 HB2 -0.26 0.04 0.06 -0.04 2.15 1.95 1u7kE1 GLN 56 HB3 -0.28 -0.04 0.04 -0.04 2.02 1.70 1u7kE1 GLN 56 HG2 -1.26 0.18 0.07 -0.04 2.40 1.36 1u7kE1 GLN 56 HG3 -1.12 -0.06 -0.02 -0.04 2.39 1.15 1u7kE1 GLN 56 HE21 -0.83 0.04 -0.08 -0.04 6.97 6.05 1u7kE1 GLN 56 HE22 -1.80 0.26 0.03 -0.04 7.69 6.14 1u7kE1 GLN 57 H -0.05 0.50 -0.19 -0.55 8.47 8.19 1u7kE1 GLN 57 HA -0.03 0.01 0.36 -0.75 4.36 3.94 1u7kE1 GLN 57 HB2 0.16 0.18 0.20 -0.04 2.15 2.65 1u7kE1 GLN 57 HB3 0.05 -0.06 -0.12 -0.04 2.02 1.85 1u7kE1 GLN 57 HG2 0.03 -0.03 0.02 -0.04 2.40 2.38 1u7kE1 GLN 57 HG3 0.07 0.04 -0.00 -0.04 2.39 2.46 1u7kE1 GLN 57 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 1u7kE1 GLN 57 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 1u7kE1 LEU 58 H 0.04 0.70 -0.05 -0.55 8.37 8.51 1u7kE1 LEU 58 HA -0.18 -0.02 0.45 -0.75 4.35 3.85 1u7kE1 LEU 58 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 1u7kE1 LEU 58 HB3 -0.01 0.11 0.16 -0.04 1.64 1.85 1u7kE1 LEU 58 HG -0.11 0.00 -0.20 -0.04 1.64 1.29 1u7kE1 LEU 58 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 1u7kE1 LEU 58 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1u7kE1 LEU 59 H -0.07 0.70 -0.06 -0.55 8.37 8.39 1u7kE1 LEU 59 HA -0.09 -0.00 0.36 -0.75 4.35 3.86 1u7kE1 LEU 59 HB2 -0.09 0.08 0.12 -0.04 1.64 1.70 1u7kE1 LEU 59 HB3 -0.09 -0.08 -0.00 -0.04 1.64 1.42 1u7kE1 LEU 59 HG -0.07 0.18 0.07 -0.04 1.64 1.79 1u7kE1 LEU 59 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1u7kE1 LEU 59 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 1u7kE1 GLY 60 H -0.07 0.59 -0.23 -0.55 8.43 8.17 1u7kE1 GLY 60 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.73 1u7kE1 GLY 60 HA3 -0.05 0.02 0.31 -0.51 4.01 3.79 1u7kE1 THR 61 H -0.07 0.32 -0.48 -0.55 8.28 7.51 1u7kE1 THR 61 HA -0.02 0.06 0.66 -0.75 4.39 4.33 1u7kE1 THR 61 HB -0.12 0.08 0.14 -0.04 4.32 4.38 1u7kE1 THR 61 HG23 -0.18 -0.05 -0.08 -0.04 1.22 0.87 1u7kE1 LEU 62 H -0.05 0.47 0.05 -0.55 8.37 8.29 1u7kE1 LEU 62 HA 0.02 0.10 0.46 -0.75 4.35 4.17 1u7kE1 LEU 62 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 1u7kE1 LEU 62 HB3 0.00 -0.06 0.04 -0.04 1.64 1.58 1u7kE1 LEU 62 HG -0.02 0.12 0.08 -0.04 1.64 1.78 1u7kE1 LEU 62 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1u7kE1 LEU 62 HD23 0.08 0.02 -0.13 -0.04 0.89 0.82 1u7kE1 LEU 63 H -0.05 0.63 -0.04 -0.55 8.37 8.36 1u7kE1 LEU 63 HA -0.01 0.00 0.94 -0.75 4.35 4.53 1u7kE1 LEU 63 HB2 -0.10 0.17 0.03 -0.04 1.64 1.70 1u7kE1 LEU 63 HB3 -0.12 -0.19 -0.01 -0.04 1.64 1.28 1u7kE1 LEU 63 HG -0.15 0.02 -0.09 -0.04 1.64 1.38 1u7kE1 LEU 63 HD13 -0.35 0.00 -0.14 -0.04 0.93 0.40 1u7kE1 LEU 63 HD23 -0.27 0.03 -0.14 -0.04 0.89 0.46 1u7kE1 THR 64 H 0.02 -0.02 0.15 -0.55 8.28 7.88 1u7kE1 THR 64 HA 0.01 0.25 0.55 -0.75 4.39 4.45 1u7kE1 THR 64 HB 0.02 -0.04 0.20 -0.04 4.32 4.45 1u7kE1 THR 64 HG23 0.03 0.04 0.08 -0.04 1.22 1.33 1u7kE1 GLY 65 H 0.01 0.18 0.17 -0.55 8.43 8.24 1u7kE1 GLY 65 HA2 -0.01 0.17 0.40 -0.51 4.01 4.06 1u7kE1 GLY 65 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1u7kE1 GLU 66 H 0.01 0.08 -0.08 -0.55 8.60 8.06 1u7kE1 GLU 66 HA 0.01 0.12 0.38 -0.75 4.29 4.05 1u7kE1 GLU 66 HB2 0.03 0.01 -0.04 -0.04 2.09 2.05 1u7kE1 GLU 66 HB3 0.02 0.08 0.03 -0.04 1.99 2.09 1u7kE1 GLU 66 HG2 0.02 0.07 0.03 -0.04 2.34 2.41 1u7kE1 GLU 66 HG3 0.01 -0.13 0.10 -0.04 2.34 2.28 1u7kE1 GLU 67 H 0.02 -0.02 -0.29 -0.55 8.60 7.77 1u7kE1 GLU 67 HA 0.07 0.13 0.43 -0.75 4.29 4.16 1u7kE1 GLU 67 HB2 -0.01 0.00 0.12 -0.04 2.09 2.17 1u7kE1 GLU 67 HB3 -0.04 0.10 -0.01 -0.04 1.99 1.99 1u7kE1 GLU 67 HG2 0.23 0.12 -0.00 -0.04 2.34 2.65 1u7kE1 GLU 67 HG3 0.08 -0.06 0.04 -0.04 2.34 2.36 1u7kE1 LYS 68 H -0.04 0.64 -0.20 -0.55 8.42 8.27 1u7kE1 LYS 68 HA -0.12 0.04 0.32 -0.75 4.32 3.81 1u7kE1 LYS 68 HB2 -0.06 0.15 -0.06 -0.04 1.87 1.86 1u7kE1 LYS 68 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 1u7kE1 LYS 68 HG2 -0.03 -0.03 -0.19 -0.04 1.46 1.17 1u7kE1 LYS 68 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.27 1u7kE1 LYS 68 HD2 -0.06 0.10 -0.39 -0.04 1.69 1.30 1u7kE1 LYS 68 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.48 1u7kE1 LYS 68 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.82 1u7kE1 LYS 68 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1u7kE1 GLN 69 H -0.01 0.56 -0.16 -0.55 8.47 8.31 1u7kE1 GLN 69 HA 0.01 0.01 0.39 -0.75 4.36 4.02 1u7kE1 GLN 69 HB2 0.01 0.18 0.18 -0.04 2.15 2.48 1u7kE1 GLN 69 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1u7kE1 GLN 69 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1u7kE1 GLN 69 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 1u7kE1 GLN 69 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1u7kE1 GLN 69 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.65 1u7kE1 ARG 70 H -0.00 0.43 -0.31 -0.55 8.46 8.03 1u7kE1 ARG 70 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1u7kE1 ARG 70 HB2 0.04 0.14 0.21 -0.04 1.90 2.24 1u7kE1 ARG 70 HB3 0.05 0.07 0.04 -0.04 1.80 1.91 1u7kE1 ARG 70 HG2 0.04 0.01 0.03 -0.04 1.67 1.70 1u7kE1 ARG 70 HG3 0.03 -0.06 0.05 -0.04 1.67 1.64 1u7kE1 ARG 70 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.21 1u7kE1 ARG 70 HD3 0.07 0.13 0.01 -0.04 3.22 3.39 1u7kE1 VAL 71 H -0.06 0.48 -0.11 -0.55 8.24 8.00 1u7kE1 VAL 71 HA -0.06 0.13 0.48 -0.75 4.13 3.93 1u7kE1 VAL 71 HB -0.13 0.08 0.17 -0.04 2.12 2.20 1u7kE1 VAL 71 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.67 1u7kE1 VAL 71 HG23 -0.33 0.04 -0.03 -0.04 0.95 0.59 1u7kE1 LEU 72 H -0.02 0.61 -0.04 -0.55 8.37 8.37 1u7kE1 LEU 72 HA -0.00 0.05 0.44 -0.75 4.35 4.08 1u7kE1 LEU 72 HB2 0.07 0.04 0.09 -0.04 1.64 1.79 1u7kE1 LEU 72 HB3 0.22 -0.02 0.01 -0.04 1.64 1.81 1u7kE1 LEU 72 HG 0.03 0.19 0.03 -0.04 1.64 1.86 1u7kE1 LEU 72 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1u7kE1 LEU 72 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.02 1u7kE1 LEU 73 H -0.01 0.53 -0.21 -0.55 8.37 8.14 1u7kE1 LEU 73 HA -0.00 -0.02 0.44 -0.75 4.35 4.01 1u7kE1 LEU 73 HB2 -0.01 0.15 0.20 -0.04 1.64 1.94 1u7kE1 LEU 73 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.54 1u7kE1 LEU 73 HG 0.01 0.43 0.14 -0.04 1.64 2.19 1u7kE1 LEU 73 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.80 1u7kE1 LEU 73 HD23 0.02 -0.04 0.00 -0.04 0.89 0.84 1u7kE1 GLU 74 H -0.05 0.58 -0.11 -0.55 8.60 8.47 1u7kE1 GLU 74 HA -0.05 -0.01 0.42 -0.75 4.29 3.89 1u7kE1 GLU 74 HB2 -0.06 0.17 0.21 -0.04 2.09 2.37 1u7kE1 GLU 74 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.88 1u7kE1 GLU 74 HG2 -0.01 0.26 0.12 -0.04 2.34 2.67 1u7kE1 GLU 74 HG3 0.00 -0.05 -0.09 -0.04 2.34 2.17 1u7kE1 ALA 75 H -0.23 0.52 -0.15 -0.55 8.40 7.99 1u7kE1 ALA 75 HA -0.31 0.08 0.46 -0.75 4.34 3.82 1u7kE1 ALA 75 HB3 -0.98 0.00 0.00 -0.04 1.41 0.39 1u7kE1 ARG 76 H -0.27 0.53 -0.20 -0.55 8.46 7.96 1u7kE1 ARG 76 HA -0.11 0.05 0.42 -0.75 4.34 3.94 1u7kE1 ARG 76 HB2 -0.02 0.12 0.14 -0.04 1.90 2.09 1u7kE1 ARG 76 HB3 0.03 -0.12 0.03 -0.04 1.80 1.71 1u7kE1 ARG 76 HG2 0.24 0.04 0.02 -0.04 1.67 1.93 1u7kE1 ARG 76 HG3 -0.02 0.02 0.01 -0.04 1.67 1.64 1u7kE1 ARG 76 HD2 0.35 0.03 -0.06 -0.04 3.22 3.50 1u7kE1 ARG 76 HD3 0.14 0.02 -0.08 -0.04 3.22 3.26 1u7kE1 LYS 77 H -0.09 0.33 -0.40 -0.55 8.42 7.70 1u7kE1 LYS 77 HA -0.02 0.01 0.56 -0.75 4.32 4.12 1u7kE1 LYS 77 HB2 -0.05 0.13 0.13 -0.04 1.87 2.04 1u7kE1 LYS 77 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.71 1u7kE1 LYS 77 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 1u7kE1 LYS 77 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1u7kE1 LYS 77 HD2 -0.01 -0.09 -0.03 -0.04 1.69 1.52 1u7kE1 LYS 77 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.55 1u7kE1 LYS 77 HE2 -0.02 0.08 -0.02 -0.04 2.99 2.98 1u7kE1 LYS 77 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1u7kE1 ALA 78 H -0.10 0.40 -0.57 -0.55 8.40 7.58 1u7kE1 ALA 78 HA -0.03 0.10 0.73 -0.75 4.34 4.38 1u7kE1 ALA 78 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1u7kE1 VAL 79 H -0.01 0.25 -0.38 -0.55 8.24 7.54 1u7kE1 VAL 79 HA 0.03 0.07 0.55 -0.75 4.13 4.03 1u7kE1 VAL 79 HB 0.04 0.06 0.03 -0.04 2.12 2.21 1u7kE1 VAL 79 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.81 1u7kE1 VAL 79 HG23 0.08 0.02 0.04 -0.04 0.95 1.05 1u7kE1 ARG 80 H 0.04 0.18 0.16 -0.55 8.46 8.28 1u7kE1 ARG 80 HA 0.02 0.11 0.75 -0.75 4.34 4.47 1u7kE1 ARG 80 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.81 1u7kE1 ARG 80 HB3 0.01 -0.09 -0.25 -0.04 1.80 1.43 1u7kE1 ARG 80 HG2 0.01 0.01 -0.44 -0.04 1.67 1.20 1u7kE1 ARG 80 HG3 0.01 0.11 -0.23 -0.04 1.67 1.52 1u7kE1 ARG 80 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.03 1u7kE1 ARG 80 HD3 0.00 0.15 -0.35 -0.04 3.22 2.98 1u7kE1 GLY 81 H 0.02 0.67 0.17 -0.55 8.43 8.73 1u7kE1 GLY 81 HA2 0.03 0.17 0.65 -0.51 4.01 4.35 1u7kE1 GLY 81 HA3 0.02 -0.03 0.35 -0.51 4.01 3.84 1u7kE1 ASN 82 H 0.02 0.14 0.14 -0.55 8.53 8.28 1u7kE1 ASN 82 HA 0.00 0.18 0.39 -0.75 4.76 4.58 1u7kE1 ASN 82 HB2 0.01 -0.03 0.08 -0.04 2.88 2.89 1u7kE1 ASN 82 HB3 0.00 0.05 0.11 -0.04 2.79 2.90 1u7kE1 ASN 82 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1u7kE1 ASN 82 HD22 0.01 -0.02 0.03 -0.04 7.74 7.73 1u7kE1 ASP 83 H 0.01 -0.02 -0.44 -0.55 8.40 7.41 1u7kE1 ASP 83 HA 0.00 0.20 0.70 -0.75 4.63 4.78 1u7kE1 ASP 83 HB2 0.00 0.06 0.10 -0.04 2.71 2.83 1u7kE1 ASP 83 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 1u7kE1 GLY 84 H 0.01 0.43 -0.32 -0.55 8.43 8.00 1u7kE1 GLY 84 HA2 0.00 0.08 0.22 -0.51 4.01 3.81 1u7kE1 GLY 84 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 1u7kE1 ARG 85 H 0.01 -0.11 -0.17 -0.55 8.46 7.64 1u7kE1 ARG 85 HA 0.00 0.27 0.84 -0.75 4.34 4.70 1u7kE1 ARG 85 HB2 0.01 -0.08 -0.04 -0.04 1.90 1.74 1u7kE1 ARG 85 HB3 0.00 0.07 0.06 -0.04 1.80 1.89 1u7kE1 ARG 85 HG2 0.00 0.12 -0.27 -0.04 1.67 1.48 1u7kE1 ARG 85 HG3 0.00 -0.05 -0.40 -0.04 1.67 1.19 1u7kE1 ARG 85 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1u7kE1 ARG 85 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1u7kE1 PRO 86 HA 0.01 0.27 0.44 -0.51 4.44 4.65 1u7kE1 PRO 86 HB2 0.00 -0.07 -0.01 -0.04 2.28 2.16 1u7kE1 PRO 86 HB3 0.00 0.17 0.07 -0.04 2.02 2.22 1u7kE1 PRO 86 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 1u7kE1 PRO 86 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 1u7kE1 PRO 86 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 1u7kE1 PRO 86 HD3 0.00 0.18 0.23 -0.04 3.65 4.02 1u7kE1 THR 87 H 0.01 0.79 0.28 -0.55 8.28 8.81 1u7kE1 THR 87 HA 0.02 0.07 0.75 -0.75 4.39 4.47 1u7kE1 THR 87 HB 0.02 0.03 -0.15 -0.04 4.32 4.18 1u7kE1 THR 87 HG23 0.04 0.03 -0.45 -0.04 1.22 0.80 1u7kE1 GLN 88 H 0.02 0.09 0.10 -0.55 8.47 8.12 1u7kE1 GLN 88 HA 0.02 0.35 0.78 -0.75 4.36 4.76 1u7kE1 GLN 88 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 1u7kE1 GLN 88 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1u7kE1 GLN 88 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1u7kE1 GLN 88 HG3 0.01 0.21 -0.04 -0.04 2.39 2.52 1u7kE1 GLN 88 HE21 0.00 -0.02 -0.20 -0.04 6.97 6.72 1u7kE1 GLN 88 HE22 0.00 0.22 -0.20 -0.04 7.69 7.67 1u7kE1 LEU 89 H 0.03 0.03 -0.02 -0.55 8.37 7.87 1u7kE1 LEU 89 HA 0.02 0.17 0.54 -0.75 4.35 4.33 1u7kE1 LEU 89 HB2 0.03 -0.06 0.14 -0.04 1.64 1.71 1u7kE1 LEU 89 HB3 0.03 -0.02 0.08 -0.04 1.64 1.68 1u7kE1 LEU 89 HG 0.02 -0.05 0.10 -0.04 1.64 1.68 1u7kE1 LEU 89 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1u7kE1 LEU 89 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 1u7kE1 PRO 90 HA 0.04 0.14 0.34 -0.51 4.44 4.46 1u7kE1 PRO 90 HB2 0.03 -0.03 0.06 -0.04 2.28 2.30 1u7kE1 PRO 90 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1u7kE1 PRO 90 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 1u7kE1 PRO 90 HG3 0.02 0.13 0.14 -0.04 2.03 2.29 1u7kE1 PRO 90 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 1u7kE1 PRO 90 HD3 0.02 0.30 0.37 -0.04 3.65 4.30 1u7kE1 ASN 91 H 0.03 0.11 -0.21 -0.55 8.53 7.91 1u7kE1 ASN 91 HA 0.04 0.11 0.43 -0.75 4.76 4.59 1u7kE1 ASN 91 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 1u7kE1 ASN 91 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1u7kE1 ASN 91 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.95 1u7kE1 ASN 91 HD22 0.04 0.03 -0.12 -0.04 7.74 7.65 1u7kE1 GLU 92 H 0.05 0.14 -0.24 -0.55 8.60 8.01 1u7kE1 GLU 92 HA 0.08 0.08 0.47 -0.75 4.29 4.17 1u7kE1 GLU 92 HB2 0.05 0.07 -0.02 -0.04 2.09 2.15 1u7kE1 GLU 92 HB3 0.06 0.09 -0.02 -0.04 1.99 2.08 1u7kE1 GLU 92 HG2 0.05 0.02 -0.03 -0.04 2.34 2.33 1u7kE1 GLU 92 HG3 0.04 -0.09 0.02 -0.04 2.34 2.27 1u7kE1 VAL 93 H 0.07 0.49 -0.24 -0.55 8.24 8.01 1u7kE1 VAL 93 HA 0.12 0.11 0.37 -0.75 4.13 3.98 1u7kE1 VAL 93 HB 0.07 -0.03 0.03 -0.04 2.12 2.14 1u7kE1 VAL 93 HG13 0.10 0.01 -0.12 -0.04 0.97 0.93 1u7kE1 VAL 93 HG23 0.05 0.02 -0.19 -0.04 0.95 0.80 1u7kE1 ASP 94 H 0.09 0.65 -0.06 -0.55 8.40 8.53 1u7kE1 ASP 94 HA 0.12 0.09 0.20 -0.75 4.63 4.29 1u7kE1 ASP 94 HB2 0.05 0.08 0.12 -0.04 2.71 2.92 1u7kE1 ASP 94 HB3 0.03 -0.05 -0.06 -0.04 2.70 2.58 1u7kE1 ALA 95 H 0.12 0.31 -0.46 -0.55 8.40 7.83 1u7kE1 ALA 95 HA 0.13 0.01 0.49 -0.75 4.34 4.22 1u7kE1 ALA 95 HB3 0.16 -0.02 0.08 -0.04 1.41 1.60 1u7kE1 ALA 96 H 0.23 0.39 -0.24 -0.55 8.40 8.24 1u7kE1 ALA 96 HA 0.40 0.03 0.63 -0.75 4.34 4.65 1u7kE1 ALA 96 HB3 0.22 -0.00 0.06 -0.04 1.41 1.65 1u7kE1 PHE 97 H 0.36 0.49 -0.19 -0.55 8.34 8.45 1u7kE1 PHE 97 HA 0.61 0.15 0.78 -0.75 4.62 5.41 1u7kE1 PHE 97 HB2 0.17 -0.02 -0.27 -0.04 3.15 2.99 1u7kE1 PHE 97 HB3 0.16 -0.03 0.08 -0.04 3.06 3.22 1u7kE1 PHE 97 HD2 0.06 -0.01 -0.08 -0.04 7.28 7.21 1u7kE1 PHE 97 HE2 -0.32 -0.01 -0.04 -0.04 7.38 6.97 1u7kE1 PHE 97 HZ -0.27 -0.06 -0.06 -0.04 7.32 6.89 1u7kE1 PRO 98 HA 0.06 -0.05 0.55 -0.51 4.44 4.48 1u7kE1 PRO 98 HB2 -0.49 0.23 0.00 -0.04 2.28 1.98 1u7kE1 PRO 98 HB3 -0.26 0.01 0.13 -0.04 2.02 1.86 1u7kE1 PRO 98 HG2 -1.02 -0.06 0.04 -0.04 2.03 0.96 1u7kE1 PRO 98 HG3 -0.66 -0.04 0.04 -0.04 2.03 1.34 1u7kE1 PRO 98 HD2 0.28 0.11 -0.05 -0.04 3.68 3.98 1u7kE1 PRO 98 HD3 0.31 0.19 -0.50 -0.04 3.65 3.62 1u7kE1 LEU 99 H 0.08 0.06 0.20 -0.55 8.37 8.16 1u7kE1 LEU 99 HA 0.28 0.20 0.69 -0.75 4.35 4.76 1u7kE1 LEU 99 HB2 0.10 -0.06 0.07 -0.04 1.64 1.70 1u7kE1 LEU 99 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 1u7kE1 LEU 99 HG 0.21 0.10 -0.02 -0.04 1.64 1.89 1u7kE1 LEU 99 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 1u7kE1 LEU 99 HD23 0.23 0.02 -0.05 -0.04 0.89 1.05 1u7kE1 GLU 100 H -0.07 0.05 -0.02 -0.55 8.60 8.02 1u7kE1 GLU 100 HA 0.05 0.17 0.82 -0.75 4.29 4.58 1u7kE1 GLU 100 HB2 -0.15 -0.01 -0.01 -0.04 2.09 1.88 1u7kE1 GLU 100 HB3 -0.14 0.01 0.03 -0.04 1.99 1.84 1u7kE1 GLU 100 HG2 0.01 -0.06 -0.27 -0.04 2.34 1.98 1u7kE1 GLU 100 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.21 1u7kE1 ARG 101 H -0.37 0.07 0.06 -0.55 8.46 7.67 1u7kE1 ARG 101 HA -2.58 0.09 0.25 -0.75 4.34 1.35 1u7kE1 ARG 101 HB2 -0.35 -0.03 0.09 -0.04 1.90 1.58 1u7kE1 ARG 101 HB3 -0.37 -0.04 0.11 -0.04 1.80 1.46 1u7kE1 ARG 101 HG2 -0.39 0.06 -0.16 -0.04 1.67 1.14 1u7kE1 ARG 101 HG3 -0.66 0.04 0.02 -0.04 1.67 1.02 1u7kE1 ARG 101 HD2 0.03 -0.08 -0.00 -0.04 3.22 3.13 1u7kE1 ARG 101 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1u7kE1 PRO 102 HA -0.70 0.13 0.58 -0.51 4.44 3.94 1u7kE1 PRO 102 HB2 -2.22 -0.17 0.06 -0.04 2.28 -0.09 1u7kE1 PRO 102 HB3 -1.50 0.17 0.13 -0.04 2.02 0.78 1u7kE1 PRO 102 HG2 -2.03 -0.09 0.07 -0.04 2.03 -0.06 1u7kE1 PRO 102 HG3 -2.72 0.19 0.07 -0.04 2.03 -0.46 1u7kE1 PRO 102 HD2 -1.64 -0.03 0.18 -0.04 3.68 2.15 1u7kE1 PRO 102 HD3 -3.17 0.26 0.11 -0.04 3.65 0.81 1u7kE1 ASP 103 H -0.35 0.17 0.12 -0.55 8.40 7.78 1u7kE1 ASP 103 HA -0.19 0.19 0.55 -0.75 4.63 4.43 1u7kE1 ASP 103 HB2 -0.07 -0.01 0.17 -0.04 2.71 2.76 1u7kE1 ASP 103 HB3 -0.13 0.03 0.08 -0.04 2.70 2.64 1u7kE1 TRP 104 H -0.33 0.09 -0.66 -0.55 7.97 6.52 1u7kE1 TRP 104 HA -0.09 -0.04 0.32 -0.75 4.62 4.06 1u7kE1 TRP 104 HB2 -0.10 -0.01 0.05 -0.04 3.23 3.13 1u7kE1 TRP 104 HB3 -0.02 0.02 -0.06 -0.04 3.23 3.13 1u7kE1 TRP 104 HD1 -0.23 -0.09 -0.09 -0.04 7.22 6.76 1u7kE1 TRP 104 HE1 -0.71 0.08 0.04 -0.04 10.20 9.56 1u7kE1 TRP 104 HE3 -0.03 -0.13 -0.02 -0.04 7.59 7.36 1u7kE1 TRP 104 HZ2 -0.17 0.29 0.01 -0.04 7.44 7.53 1u7kE1 TRP 104 HZ3 -0.14 -0.01 -0.03 -0.04 7.13 6.90 1u7kE1 TRP 104 HH2 0.12 0.19 0.01 -0.04 7.19 7.47 1u7kE1 ASP 105 H 0.11 0.09 0.21 -0.55 8.40 8.27 1u7kE1 ASP 105 HA -0.06 0.21 0.87 -0.75 4.63 4.89 1u7kE1 ASP 105 HB2 -0.03 0.18 0.10 -0.04 2.71 2.92 1u7kE1 ASP 105 HB3 -0.01 -0.11 0.26 -0.04 2.70 2.80 1u7kE1 TYR 106 H -0.12 0.27 0.11 -0.55 8.29 7.99 1u7kE1 TYR 106 HA 0.04 0.07 0.29 -0.75 4.56 4.20 1u7kE1 TYR 106 HB2 0.06 0.08 0.09 -0.04 3.06 3.25 1u7kE1 TYR 106 HB3 0.08 0.01 0.03 -0.04 2.98 3.06 1u7kE1 TYR 106 HD2 0.05 -0.00 -0.14 -0.04 7.15 7.02 1u7kE1 TYR 106 HE2 -0.01 0.08 -0.05 -0.04 6.85 6.83 1u7kE1 THR 107 H -0.22 -0.02 -0.46 -0.55 8.28 7.02 1u7kE1 THR 107 HA 0.07 0.22 0.77 -0.75 4.39 4.69 1u7kE1 THR 107 HB -0.02 0.05 0.15 -0.04 4.32 4.46 1u7kE1 THR 107 HG23 -0.23 0.00 -0.00 -0.04 1.22 0.95 1u7kE1 THR 108 H -0.01 0.43 -0.10 -0.55 8.28 8.05 1u7kE1 THR 108 HA 0.00 0.24 0.91 -0.75 4.39 4.78 1u7kE1 THR 108 HB -0.00 -0.07 0.18 -0.04 4.32 4.39 1u7kE1 THR 108 HG23 -0.02 0.02 0.01 -0.04 1.22 1.19 1u7kE1 GLN 109 H -0.00 0.19 0.19 -0.55 8.47 8.30 1u7kE1 GLN 109 HA -0.00 0.17 0.47 -0.75 4.36 4.24 1u7kE1 GLN 109 HB2 -0.01 0.05 0.16 -0.04 2.15 2.32 1u7kE1 GLN 109 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 1u7kE1 GLN 109 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1u7kE1 GLN 109 HG3 -0.01 0.05 0.07 -0.04 2.39 2.46 1u7kE1 GLN 109 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1u7kE1 GLN 109 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 1u7kE1 ARG 110 H -0.01 0.07 -0.04 -0.55 8.46 7.92 1u7kE1 ARG 110 HA -0.08 0.13 0.42 -0.75 4.34 4.06 1u7kE1 ARG 110 HB2 0.01 -0.04 0.07 -0.04 1.90 1.91 1u7kE1 ARG 110 HB3 0.02 0.08 0.03 -0.04 1.80 1.89 1u7kE1 ARG 110 HG2 -0.02 0.07 0.04 -0.04 1.67 1.72 1u7kE1 ARG 110 HG3 -0.01 -0.10 0.10 -0.04 1.67 1.61 1u7kE1 ARG 110 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 1u7kE1 ARG 110 HD3 0.02 0.04 0.02 -0.04 3.22 3.26 1u7kE1 GLY 111 H -0.01 0.07 -0.25 -0.55 8.43 7.70 1u7kE1 GLY 111 HA2 -0.15 0.03 0.39 -0.51 4.01 3.78 1u7kE1 GLY 111 HA3 0.02 0.14 0.18 -0.51 4.01 3.84 1u7kE1 ARG 112 H -0.00 0.51 -0.14 -0.55 8.46 8.27 1u7kE1 ARG 112 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1u7kE1 ARG 112 HB2 0.00 0.05 0.18 -0.04 1.90 2.09 1u7kE1 ARG 112 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 1u7kE1 ARG 112 HG2 0.08 -0.04 0.07 -0.04 1.67 1.74 1u7kE1 ARG 112 HG3 0.09 0.11 0.07 -0.04 1.67 1.90 1u7kE1 ARG 112 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.17 1u7kE1 ARG 112 HD3 0.08 0.06 0.01 -0.04 3.22 3.33 1u7kE1 ASN 113 H -0.10 0.59 -0.14 -0.55 8.53 8.33 1u7kE1 ASN 113 HA -0.10 0.03 0.47 -0.75 4.76 4.42 1u7kE1 ASN 113 HB2 -0.19 0.05 0.16 -0.04 2.88 2.86 1u7kE1 ASN 113 HB3 -0.19 -0.02 -0.01 -0.04 2.79 2.53 1u7kE1 ASN 113 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 1u7kE1 ASN 113 HD22 -0.10 -0.03 -0.02 -0.04 7.74 7.55 1u7kE1 HIS 114 H -0.31 0.49 -0.17 -0.55 8.41 7.88 1u7kE1 HIS 114 HA -0.42 0.05 0.54 -0.75 4.63 4.05 1u7kE1 HIS 114 HB2 -1.23 0.03 0.22 -0.04 3.26 2.25 1u7kE1 HIS 114 HB3 -2.96 -0.01 0.01 -0.04 3.20 0.20 1u7kE1 HIS 114 HD2 -0.32 -0.08 -0.06 -0.04 6.97 6.47 1u7kE1 HIS 114 HE1 0.08 -0.01 -0.08 -0.04 7.75 7.70 1u7kE1 LEU 115 H -0.24 0.40 -0.27 -0.55 8.37 7.71 1u7kE1 LEU 115 HA 0.07 0.01 0.45 -0.75 4.35 4.12 1u7kE1 LEU 115 HB2 0.02 0.10 0.21 -0.04 1.64 1.93 1u7kE1 LEU 115 HB3 0.10 0.08 -0.03 -0.04 1.64 1.75 1u7kE1 LEU 115 HG 0.19 -0.01 -0.01 -0.04 1.64 1.78 1u7kE1 LEU 115 HD13 0.19 -0.01 -0.07 -0.04 0.93 1.00 1u7kE1 LEU 115 HD23 0.34 -0.01 0.04 -0.04 0.89 1.22 1u7kE1 VAL 116 H -0.03 0.53 -0.02 -0.55 8.24 8.17 1u7kE1 VAL 116 HA 0.05 0.06 0.43 -0.75 4.13 3.91 1u7kE1 VAL 116 HB -0.03 0.09 0.18 -0.04 2.12 2.31 1u7kE1 VAL 116 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1u7kE1 VAL 116 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 1u7kE1 LEU 117 H -0.03 0.46 -0.20 -0.55 8.37 8.05 1u7kE1 LEU 117 HA 0.05 -0.00 0.48 -0.75 4.35 4.12 1u7kE1 LEU 117 HB2 -0.03 -0.05 0.13 -0.04 1.64 1.65 1u7kE1 LEU 117 HB3 -0.01 0.14 0.22 -0.04 1.64 1.94 1u7kE1 LEU 117 HG 0.18 0.13 -0.18 -0.04 1.64 1.72 1u7kE1 LEU 117 HD13 0.06 -0.03 0.05 -0.04 0.93 0.96 1u7kE1 LEU 117 HD23 0.04 -0.02 0.02 -0.04 0.89 0.90 1u7kE1 TYR 118 H 0.21 0.61 -0.02 -0.55 8.29 8.54 1u7kE1 TYR 118 HA 0.37 0.10 0.47 -0.75 4.56 4.74 1u7kE1 TYR 118 HB2 0.48 0.11 0.19 -0.04 3.06 3.80 1u7kE1 TYR 118 HB3 0.29 0.03 0.17 -0.04 2.98 3.44 1u7kE1 TYR 118 HD2 0.11 0.11 -0.04 -0.04 7.15 7.30 1u7kE1 TYR 118 HE2 -0.71 0.03 -0.08 -0.04 6.85 6.04 1u7kE1 ARG 119 H 0.23 0.63 -0.17 -0.55 8.46 8.59 1u7kE1 ARG 119 HA 0.10 -0.02 0.42 -0.75 4.34 4.09 1u7kE1 ARG 119 HB2 0.09 0.11 0.12 -0.04 1.90 2.18 1u7kE1 ARG 119 HB3 0.07 -0.07 0.00 -0.04 1.80 1.77 1u7kE1 ARG 119 HG2 0.16 -0.10 0.02 -0.04 1.67 1.72 1u7kE1 ARG 119 HG3 0.22 0.14 0.06 -0.04 1.67 2.06 1u7kE1 ARG 119 HD2 0.08 -0.05 -0.01 -0.04 3.22 3.20 1u7kE1 ARG 119 HD3 0.08 0.10 0.09 -0.04 3.22 3.44 1u7kE1 GLN 120 H 0.08 0.48 -0.20 -0.55 8.47 8.28 1u7kE1 GLN 120 HA 0.02 -0.00 0.47 -0.75 4.36 4.09 1u7kE1 GLN 120 HB2 0.04 0.13 0.22 -0.04 2.15 2.50 1u7kE1 GLN 120 HB3 0.02 -0.07 0.03 -0.04 2.02 1.96 1u7kE1 GLN 120 HG2 0.02 -0.08 0.05 -0.04 2.40 2.34 1u7kE1 GLN 120 HG3 0.03 0.28 0.13 -0.04 2.39 2.79 1u7kE1 GLN 120 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 1u7kE1 GLN 120 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1u7kE1 LEU 121 H 0.08 0.63 -0.10 -0.55 8.37 8.43 1u7kE1 LEU 121 HA -0.04 0.03 0.45 -0.75 4.35 4.03 1u7kE1 LEU 121 HB2 0.23 0.12 0.10 -0.04 1.64 2.05 1u7kE1 LEU 121 HB3 -0.20 -0.01 -0.06 -0.04 1.64 1.34 1u7kE1 LEU 121 HG 0.09 0.04 0.03 -0.04 1.64 1.76 1u7kE1 LEU 121 HD13 0.24 -0.01 -0.16 -0.04 0.93 0.96 1u7kE1 LEU 121 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 1u7kE1 LEU 122 H 0.01 0.54 -0.19 -0.55 8.37 8.19 1u7kE1 LEU 122 HA -0.09 -0.02 0.43 -0.75 4.35 3.92 1u7kE1 LEU 122 HB2 -0.11 0.07 0.11 -0.04 1.64 1.67 1u7kE1 LEU 122 HB3 -0.02 0.13 0.15 -0.04 1.64 1.86 1u7kE1 LEU 122 HG -0.01 -0.06 -0.02 -0.04 1.64 1.51 1u7kE1 LEU 122 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 1u7kE1 LEU 122 HD23 -0.04 -0.00 -0.27 -0.04 0.89 0.53 1u7kE1 LEU 123 H -0.02 0.51 -0.23 -0.55 8.37 8.08 1u7kE1 LEU 123 HA -0.03 -0.02 0.34 -0.75 4.35 3.89 1u7kE1 LEU 123 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1u7kE1 LEU 123 HB3 -0.01 0.17 0.19 -0.04 1.64 1.95 1u7kE1 LEU 123 HG -0.01 0.01 -0.20 -0.04 1.64 1.40 1u7kE1 LEU 123 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1u7kE1 LEU 123 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1u7kE1 ALA 124 H -0.04 0.42 -0.15 -0.55 8.40 8.09 1u7kE1 ALA 124 HA -0.03 -0.05 0.39 -0.75 4.34 3.90 1u7kE1 ALA 124 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 1u7kE1 GLY 125 H -0.12 0.68 -0.22 -0.55 8.43 8.22 1u7kE1 GLY 125 HA2 -0.09 -0.07 0.02 -0.51 4.01 3.37 1u7kE1 GLY 125 HA3 -0.15 0.11 0.22 -0.51 4.01 3.67 1u7kE1 GLN 127 HA 0.04 -0.14 0.31 -0.75 4.36 3.82 1u7kE1 GLN 127 HB2 -0.00 0.14 0.14 -0.04 2.15 2.38 1u7kE1 GLN 127 HB3 0.00 -0.11 -0.02 -0.04 2.02 1.85 1u7kE1 GLN 127 HG2 0.01 -0.12 0.04 -0.04 2.40 2.28 1u7kE1 GLN 127 HG3 0.01 0.29 0.12 -0.04 2.39 2.76 1u7kE1 GLN 127 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1u7kE1 GLN 127 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 1u7kE1 ASN 128 H 0.00 0.81 -0.49 -0.55 8.53 8.31 1u7kE1 ASN 128 HA 0.00 -0.04 0.43 -0.75 4.76 4.40 1u7kE1 ASN 128 HB2 -0.02 0.07 0.04 -0.04 2.88 2.94 1u7kE1 ASN 128 HB3 -0.01 -0.10 0.02 -0.04 2.79 2.66 1u7kE1 ASN 128 HD21 -0.03 -0.07 -0.08 -0.04 7.03 6.82 1u7kE1 ASN 128 HD22 -0.04 0.02 -0.12 -0.04 7.74 7.57 1u7kE1 ALA 129 H 0.05 0.70 0.24 -0.55 8.40 8.85 1u7kE1 ALA 129 HA 0.06 0.01 0.42 -0.75 4.34 4.08 1u7kE1 ALA 129 HB3 0.16 -0.01 -0.04 -0.04 1.41 1.49 1u7kE1 GLY 130 H 0.15 0.16 -0.34 -0.55 8.43 7.85 1u7kE1 GLY 130 HA2 -0.25 -0.02 0.34 -0.51 4.01 3.56 1u7kE1 GLY 130 HA3 -0.07 -0.02 0.22 -0.51 4.01 3.63 1u7kE1 ARG 131 H -0.00 0.48 -0.24 -0.55 8.46 8.15 1u7kE1 ARG 131 HA -0.03 0.01 0.31 -0.75 4.34 3.87 1u7kE1 ARG 131 HB2 -0.01 0.14 0.13 -0.04 1.90 2.12 1u7kE1 ARG 131 HB3 -0.01 -0.09 0.06 -0.04 1.80 1.72 1u7kE1 ARG 131 HG2 -0.02 -0.08 -0.01 -0.04 1.67 1.51 1u7kE1 ARG 131 HG3 -0.01 0.13 0.01 -0.04 1.67 1.76 1u7kE1 ARG 131 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.15 1u7kE1 ARG 131 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10