============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 19 0.840 -3.513 31.195 -5.764 -99.200 -91.000 PHE 20 1.000 -0.134 28.359 2.617 -99.200 -91.000 HIS 24 0.900 9.093 24.899 -0.373 -99.200 -91.000 TRP 25 1.040 2.896 20.032 -3.147 -99.200 -91.000 TRP6 25 1.020 1.220 21.742 -3.032 -99.200 -91.000 PHE 32 1.000 9.370 7.492 -7.694 -99.200 -91.000 HIS 36 0.900 14.810 18.746 -5.826 -99.200 -91.000 TYR 46 0.840 7.200 -6.850 -4.970 -99.200 -91.000 HIS 51 0.900 8.967 -17.175 -13.986 -99.200 -91.000 PHE 52 1.000 13.975 -13.933 -11.836 -99.200 -91.000 TYR 53 0.840 12.116 -13.329 -3.529 -99.200 -91.000 TRP 69 1.040 -0.245 -24.613 -6.860 -99.200 -91.000 TRP6 69 1.020 -0.652 -22.647 -8.171 -99.200 -91.000 TYR 79 0.840 0.233 -21.676 -16.184 -99.200 -91.000 HIS 80 0.900 -4.597 -28.089 -13.447 -99.200 -91.000 HIS 82 0.900 -3.978 -34.154 -12.200 -99.200 -91.000 HIS 94 0.900 2.860 -25.276 -3.481 -99.200 -91.000 TYR 96 0.840 4.860 -22.518 -0.668 -99.200 -91.000 TRP 107 1.040 -0.908 -15.051 -11.991 -99.200 -91.000 TRP6 107 1.020 -1.225 -17.404 -12.329 -99.200 -91.000 TYR 109 0.840 -5.404 -21.251 -11.421 -99.200 -91.000 HIS 124 0.900 2.982 -1.885 0.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1urkA10 GLN 6 HA 0.00 -0.04 0.10 -0.75 4.36 3.67 1urkA10 GLN 6 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 1urkA10 GLN 6 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 1urkA10 GLN 6 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 1urkA10 GLN 6 HG3 0.00 -0.00 0.05 -0.04 2.39 2.40 1urkA10 GLN 6 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 1urkA10 GLN 6 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1urkA10 VAL 7 H 0.00 0.22 0.04 -0.55 8.24 7.96 1urkA10 VAL 7 HA 0.01 0.21 0.89 -0.75 4.13 4.48 1urkA10 VAL 7 HB 0.01 -0.05 0.04 -0.04 2.12 2.07 1urkA10 VAL 7 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 1urkA10 VAL 7 HG23 0.01 0.03 -0.23 -0.04 0.95 0.72 1urkA10 PRO 8 HA -0.00 0.03 0.31 -0.51 4.44 4.26 1urkA10 PRO 8 HB2 0.02 -0.00 0.17 -0.04 2.28 2.43 1urkA10 PRO 8 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1urkA10 PRO 8 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 1urkA10 PRO 8 HG3 0.00 0.04 0.03 -0.04 2.03 2.07 1urkA10 PRO 8 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 1urkA10 PRO 8 HD3 0.01 0.26 0.06 -0.04 3.65 3.93 1urkA10 SER 9 H -0.02 0.18 0.29 -0.55 8.46 8.37 1urkA10 SER 9 HA -0.00 0.05 0.47 -0.75 4.49 4.26 1urkA10 SER 9 HB2 -0.20 -0.05 0.08 -0.04 3.95 3.74 1urkA10 SER 9 HB3 -0.07 0.10 0.17 -0.04 3.93 4.10 1urkA10 ASN 10 H 0.10 0.41 0.01 -0.55 8.53 8.51 1urkA10 ASN 10 HA -0.03 0.14 0.89 -0.75 4.76 5.00 1urkA10 ASN 10 HB2 -0.10 0.02 0.06 -0.04 2.88 2.82 1urkA10 ASN 10 HB3 -0.06 0.02 -0.02 -0.04 2.79 2.70 1urkA10 ASN 10 HD21 -0.03 -0.06 -0.12 -0.04 7.03 6.79 1urkA10 ASN 10 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.60 1urkA10 CYS 11 H -0.02 0.13 -0.01 -0.55 8.50 8.05 1urkA10 CYS 11 HA 0.15 -0.08 0.27 -0.75 4.58 4.17 1urkA10 CYS 11 HB2 -0.04 0.00 0.12 -0.04 2.97 3.00 1urkA10 CYS 11 HB3 -0.03 0.03 -0.10 -0.04 2.97 2.83 1urkA10 ASP 12 H 0.32 -0.04 0.06 -0.55 8.40 8.18 1urkA10 ASP 12 HA 0.03 -0.08 0.35 -0.75 4.63 4.18 1urkA10 ASP 12 HB2 -0.17 0.19 -0.51 -0.04 2.71 2.17 1urkA10 ASP 12 HB3 -0.19 -0.02 0.22 -0.04 2.70 2.67 1urkA10 CYS 13 H 0.13 -0.13 0.06 -0.55 8.50 8.01 1urkA10 CYS 13 HA 0.24 0.03 0.33 -0.75 4.58 4.42 1urkA10 CYS 13 HB2 0.11 -0.20 -0.02 -0.04 2.97 2.82 1urkA10 CYS 13 HB3 0.17 0.12 0.22 -0.04 2.97 3.43 1urkA10 LEU 14 H 0.16 0.30 0.41 -0.55 8.37 8.69 1urkA10 LEU 14 HA 0.06 0.12 0.91 -0.75 4.35 4.69 1urkA10 LEU 14 HB2 0.06 0.15 -0.56 -0.04 1.64 1.24 1urkA10 LEU 14 HB3 0.02 -0.15 0.16 -0.04 1.64 1.63 1urkA10 LEU 14 HG 0.04 0.23 -0.03 -0.04 1.64 1.84 1urkA10 LEU 14 HD13 0.09 -0.00 -0.18 -0.04 0.93 0.80 1urkA10 LEU 14 HD23 0.01 -0.03 0.05 -0.04 0.89 0.87 1urkA10 ASN 15 H 0.04 0.15 0.19 -0.55 8.53 8.36 1urkA10 ASN 15 HA 0.05 0.01 0.36 -0.75 4.76 4.42 1urkA10 ASN 15 HB2 0.05 0.15 -0.43 -0.04 2.88 2.61 1urkA10 ASN 15 HB3 0.35 -0.00 0.23 -0.04 2.79 3.33 1urkA10 ASN 15 HD21 -0.07 -0.01 -0.03 -0.04 7.03 6.88 1urkA10 ASN 15 HD22 0.06 0.00 0.02 -0.04 7.74 7.79 1urkA10 GLY 16 H 0.07 0.00 -0.34 -0.55 8.43 7.62 1urkA10 GLY 16 HA2 0.05 -0.00 0.24 -0.51 4.01 3.79 1urkA10 GLY 16 HA3 0.07 0.08 0.56 -0.51 4.01 4.22 1urkA10 GLY 17 H 0.11 0.00 -0.40 -0.55 8.43 7.60 1urkA10 GLY 17 HA2 0.07 0.10 0.36 -0.51 4.01 4.03 1urkA10 GLY 17 HA3 0.12 -0.12 0.23 -0.51 4.01 3.72 1urkA10 THR 18 H 0.05 0.32 -0.09 -0.55 8.28 8.01 1urkA10 THR 18 HA 0.03 0.23 0.89 -0.75 4.39 4.78 1urkA10 THR 18 HB 0.05 0.10 0.28 -0.04 4.32 4.71 1urkA10 THR 18 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 1urkA10 CYS 19 H 0.03 0.16 -0.08 -0.55 8.50 8.07 1urkA10 CYS 19 HA 0.01 -0.21 0.66 -0.75 4.58 4.28 1urkA10 CYS 19 HB2 0.07 -0.25 0.13 -0.04 2.97 2.87 1urkA10 CYS 19 HB3 -0.01 0.22 -0.23 -0.04 2.97 2.90 1urkA10 VAL 20 H -0.31 0.38 0.32 -0.55 8.24 8.08 1urkA10 VAL 20 HA -0.20 0.24 0.85 -0.75 4.13 4.26 1urkA10 VAL 20 HB -0.53 -0.16 0.13 -0.04 2.12 1.52 1urkA10 VAL 20 HG13 -0.06 0.04 -0.14 -0.04 0.97 0.77 1urkA10 VAL 20 HG23 -1.76 0.01 0.02 -0.04 0.95 -0.83 1urkA10 SER 21 H -0.41 0.18 -0.01 -0.55 8.46 7.67 1urkA10 SER 21 HA -0.25 -0.07 0.59 -0.75 4.49 4.01 1urkA10 SER 21 HB2 -0.15 0.07 -0.34 -0.04 3.95 3.49 1urkA10 SER 21 HB3 -0.14 0.02 0.10 -0.04 3.93 3.87 1urkA10 ASN 22 H -0.28 0.02 -0.01 -0.55 8.53 7.72 1urkA10 ASN 22 HA -0.10 0.03 0.30 -0.75 4.76 4.24 1urkA10 ASN 22 HB2 0.13 0.08 -0.00 -0.04 2.88 3.05 1urkA10 ASN 22 HB3 -0.03 -0.06 -0.12 -0.04 2.79 2.54 1urkA10 ASN 22 HD21 0.16 0.10 -0.49 -0.04 7.03 6.76 1urkA10 ASN 22 HD22 0.07 -0.19 -0.19 -0.04 7.74 7.38 1urkA10 LYS 23 H -0.10 -0.11 0.17 -0.55 8.42 7.82 1urkA10 LYS 23 HA -0.20 0.25 0.84 -0.75 4.32 4.47 1urkA10 LYS 23 HB2 -0.38 0.07 -0.08 -0.04 1.87 1.44 1urkA10 LYS 23 HB3 -1.38 -0.04 0.04 -0.04 1.79 0.36 1urkA10 LYS 23 HG2 -0.24 0.03 0.14 -0.04 1.46 1.35 1urkA10 LYS 23 HG3 -0.23 0.02 0.02 -0.04 1.46 1.24 1urkA10 LYS 23 HD2 -0.28 -0.01 -0.03 -0.04 1.69 1.34 1urkA10 LYS 23 HD3 -0.81 -0.02 -0.18 -0.04 1.68 0.63 1urkA10 LYS 23 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 1urkA10 LYS 23 HE3 -0.10 0.02 0.03 -0.04 2.99 2.89 1urkA10 TYR 24 H -0.18 -0.03 0.11 -0.55 8.29 7.63 1urkA10 TYR 24 HA 0.04 0.28 0.82 -0.75 4.56 4.94 1urkA10 TYR 24 HB2 0.04 -0.02 0.21 -0.04 3.06 3.25 1urkA10 TYR 24 HB3 0.01 0.06 0.17 -0.04 2.98 3.18 1urkA10 TYR 24 HD2 0.06 0.02 0.01 -0.04 7.15 7.20 1urkA10 TYR 24 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 1urkA10 PHE 25 H 0.16 0.18 -0.60 -0.55 8.34 7.52 1urkA10 PHE 25 HA 0.08 0.24 0.71 -0.75 4.62 4.89 1urkA10 PHE 25 HB2 0.10 -0.10 -0.18 -0.04 3.15 2.93 1urkA10 PHE 25 HB3 0.07 -0.22 0.07 -0.04 3.06 2.94 1urkA10 PHE 25 HD2 0.11 -0.12 0.01 -0.04 7.28 7.24 1urkA10 PHE 25 HE2 0.06 0.04 -0.00 -0.04 7.38 7.43 1urkA10 PHE 25 HZ 0.04 0.04 0.00 -0.04 7.32 7.36 1urkA10 SER 26 H 0.58 -0.14 0.12 -0.55 8.46 8.47 1urkA10 SER 26 HA 0.13 0.25 0.76 -0.75 4.49 4.87 1urkA10 SER 26 HB2 0.22 -0.06 -0.12 -0.04 3.95 3.95 1urkA10 SER 26 HB3 0.15 0.03 -0.07 -0.04 3.93 4.00 1urkA10 ASN 27 H 0.18 -0.03 0.07 -0.55 8.53 8.20 1urkA10 ASN 27 HA 0.14 0.13 0.55 -0.75 4.76 4.83 1urkA10 ASN 27 HB2 0.09 0.01 -0.30 -0.04 2.88 2.64 1urkA10 ASN 27 HB3 0.06 0.02 0.20 -0.04 2.79 3.02 1urkA10 ASN 27 HD21 0.07 -0.01 0.08 -0.04 7.03 7.13 1urkA10 ASN 27 HD22 0.08 0.23 0.18 -0.04 7.74 8.19 1urkA10 ILE 28 H -0.05 0.07 0.04 -0.55 8.25 7.76 1urkA10 ILE 28 HA -0.25 0.32 0.88 -0.75 4.18 4.37 1urkA10 ILE 28 HB -0.37 0.09 0.16 -0.04 1.89 1.73 1urkA10 ILE 28 HG12 -0.19 -0.16 0.00 -0.04 1.49 1.10 1urkA10 ILE 28 HG13 -0.01 -0.01 -0.25 -0.04 1.21 0.90 1urkA10 ILE 28 HG23 -1.92 -0.05 -0.05 -0.04 0.93 -1.13 1urkA10 ILE 28 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.77 1urkA10 HIS 29 H 0.04 0.04 -0.20 -0.55 8.41 7.75 1urkA10 HIS 29 HA -0.21 -0.20 0.37 -0.75 4.63 3.84 1urkA10 HIS 29 HB2 -0.11 0.09 0.03 -0.04 3.26 3.23 1urkA10 HIS 29 HB3 -0.07 -0.00 0.09 -0.04 3.20 3.17 1urkA10 HIS 29 HD2 -0.01 -0.03 -0.31 -0.04 6.97 6.57 1urkA10 HIS 29 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.73 1urkA10 TRP 30 H -0.42 0.16 0.13 -0.55 7.97 7.30 1urkA10 TRP 30 HA -0.05 0.11 0.64 -0.75 4.62 4.57 1urkA10 TRP 30 HB2 -0.07 0.02 0.08 -0.04 3.23 3.22 1urkA10 TRP 30 HB3 -0.13 0.17 -0.24 -0.04 3.23 3.00 1urkA10 TRP 30 HD1 -0.01 0.32 -0.75 -0.04 7.22 6.74 1urkA10 TRP 30 HE1 -0.00 0.03 -0.15 -0.04 10.20 10.03 1urkA10 TRP 30 HE3 -0.12 0.42 0.01 -0.04 7.59 7.86 1urkA10 TRP 30 HZ2 0.01 0.03 -0.04 -0.04 7.44 7.40 1urkA10 TRP 30 HZ3 -0.03 -0.06 -0.03 -0.04 7.13 6.97 1urkA10 TRP 30 HH2 0.03 -0.01 -0.04 -0.04 7.19 7.14 1urkA10 CYS 31 H 0.22 0.18 0.15 -0.55 8.50 8.50 1urkA10 CYS 31 HA 0.05 -0.03 0.79 -0.75 4.58 4.63 1urkA10 CYS 31 HB2 0.07 0.05 0.07 -0.04 2.97 3.11 1urkA10 CYS 31 HB3 0.11 0.05 -0.02 -0.04 2.97 3.07 1urkA10 ASN 32 H 0.11 0.16 -0.28 -0.55 8.53 7.98 1urkA10 ASN 32 HA 0.21 0.21 0.88 -0.75 4.76 5.30 1urkA10 ASN 32 HB2 0.22 0.02 0.13 -0.04 2.88 3.21 1urkA10 ASN 32 HB3 0.11 -0.03 0.36 -0.04 2.79 3.19 1urkA10 ASN 32 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 1urkA10 ASN 32 HD22 0.06 -0.02 0.00 -0.04 7.74 7.74 1urkA10 CYS 33 H 0.08 0.24 -0.19 -0.55 8.50 8.09 1urkA10 CYS 33 HA -0.04 0.20 0.93 -0.75 4.58 4.92 1urkA10 CYS 33 HB2 0.15 0.09 0.13 -0.04 2.97 3.30 1urkA10 CYS 33 HB3 0.11 -0.18 -0.07 -0.04 2.97 2.80 1urkA10 PRO 34 HA -0.22 0.04 0.39 -0.51 4.44 4.15 1urkA10 PRO 34 HB2 -1.03 -0.05 -0.02 -0.04 2.28 1.13 1urkA10 PRO 34 HB3 -0.50 0.02 0.10 -0.04 2.02 1.60 1urkA10 PRO 34 HG2 -2.92 0.11 0.06 -0.04 2.03 -0.77 1urkA10 PRO 34 HG3 -0.68 0.09 0.09 -0.04 2.03 1.48 1urkA10 PRO 34 HD2 -0.55 0.13 0.20 -0.04 3.68 3.42 1urkA10 PRO 34 HD3 -0.32 0.22 0.22 -0.04 3.65 3.72 1urkA10 LYS 35 H -0.06 0.13 0.21 -0.55 8.42 8.14 1urkA10 LYS 35 HA 0.02 0.18 0.51 -0.75 4.32 4.27 1urkA10 LYS 35 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 1urkA10 LYS 35 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1urkA10 LYS 35 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 1urkA10 LYS 35 HG3 0.02 0.02 0.05 -0.04 1.46 1.52 1urkA10 LYS 35 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1urkA10 LYS 35 HD3 0.00 0.06 0.10 -0.04 1.68 1.80 1urkA10 LYS 35 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.95 1urkA10 LYS 35 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1urkA10 LYS 36 H 0.04 0.03 -0.18 -0.55 8.42 7.76 1urkA10 LYS 36 HA 0.10 0.11 0.43 -0.75 4.32 4.20 1urkA10 LYS 36 HB2 0.15 -0.11 0.08 -0.04 1.87 1.94 1urkA10 LYS 36 HB3 0.11 0.00 0.03 -0.04 1.79 1.90 1urkA10 LYS 36 HG2 0.14 -0.05 -0.12 -0.04 1.46 1.39 1urkA10 LYS 36 HG3 0.32 0.04 -0.10 -0.04 1.46 1.68 1urkA10 LYS 36 HD2 0.08 0.01 0.01 -0.04 1.69 1.75 1urkA10 LYS 36 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.60 1urkA10 LYS 36 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 1urkA10 LYS 36 HE3 0.12 0.04 0.00 -0.04 2.99 3.10 1urkA10 PHE 37 H 0.25 0.37 -0.88 -0.55 8.34 7.53 1urkA10 PHE 37 HA 0.01 0.32 0.83 -0.75 4.62 5.03 1urkA10 PHE 37 HB2 0.02 0.30 0.03 -0.04 3.15 3.46 1urkA10 PHE 37 HB3 0.02 -0.10 -0.02 -0.04 3.06 2.91 1urkA10 PHE 37 HD2 0.02 -0.08 -0.30 -0.04 7.28 6.88 1urkA10 PHE 37 HE2 0.02 0.06 -0.02 -0.04 7.38 7.39 1urkA10 PHE 37 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 1urkA10 GLY 38 H -0.03 0.31 0.25 -0.55 8.43 8.42 1urkA10 GLY 38 HA2 0.05 0.15 0.50 -0.51 4.01 4.20 1urkA10 GLY 38 HA3 0.02 0.07 0.22 -0.51 4.01 3.80 1urkA10 GLY 39 H 0.01 0.19 0.00 -0.55 8.43 8.08 1urkA10 GLY 39 HA2 -0.00 0.06 0.33 -0.51 4.01 3.90 1urkA10 GLY 39 HA3 -0.01 0.19 0.67 -0.51 4.01 4.36 1urkA10 GLN 40 H 0.01 0.16 0.08 -0.55 8.47 8.17 1urkA10 GLN 40 HA 0.01 0.06 0.36 -0.75 4.36 4.04 1urkA10 GLN 40 HB2 0.07 -0.01 -0.23 -0.04 2.15 1.94 1urkA10 GLN 40 HB3 0.17 0.11 0.04 -0.04 2.02 2.30 1urkA10 GLN 40 HG2 0.06 0.07 0.01 -0.04 2.40 2.50 1urkA10 GLN 40 HG3 0.03 -0.03 0.08 -0.04 2.39 2.43 1urkA10 GLN 40 HE21 0.01 0.06 -0.04 -0.04 6.97 6.95 1urkA10 GLN 40 HE22 0.01 -0.11 0.00 -0.04 7.69 7.55 1urkA10 HIS 41 H 0.15 0.14 0.12 -0.55 8.41 8.28 1urkA10 HIS 41 HA 0.04 0.11 0.75 -0.75 4.63 4.78 1urkA10 HIS 41 HB2 0.02 -0.04 0.07 -0.04 3.26 3.27 1urkA10 HIS 41 HB3 0.03 0.10 0.22 -0.04 3.20 3.51 1urkA10 HIS 41 HD2 0.02 -0.53 -0.41 -0.04 6.97 6.00 1urkA10 HIS 41 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.68 1urkA10 CYS 42 H 0.04 0.12 -0.65 -0.55 8.50 7.47 1urkA10 CYS 42 HA 0.09 -0.08 0.01 -0.75 4.58 3.85 1urkA10 CYS 42 HB2 0.17 -0.05 -0.32 -0.04 2.97 2.72 1urkA10 CYS 42 HB3 0.34 0.05 0.24 -0.04 2.97 3.55 1urkA10 GLU 43 H 0.00 0.33 -0.06 -0.55 8.60 8.33 1urkA10 GLU 43 HA -0.07 0.12 0.79 -0.75 4.29 4.38 1urkA10 GLU 43 HB2 -0.03 -0.02 0.19 -0.04 2.09 2.19 1urkA10 GLU 43 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 1urkA10 GLU 43 HG2 0.05 -0.04 -0.22 -0.04 2.34 2.09 1urkA10 GLU 43 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.27 1urkA10 ILE 44 H -0.20 0.09 0.09 -0.55 8.25 7.69 1urkA10 ILE 44 HA -0.15 0.18 0.79 -0.75 4.18 4.24 1urkA10 ILE 44 HB -0.07 -0.18 -0.16 -0.04 1.89 1.44 1urkA10 ILE 44 HG12 -0.05 -0.11 -0.51 -0.04 1.49 0.78 1urkA10 ILE 44 HG13 -0.03 -0.17 -0.40 -0.04 1.21 0.56 1urkA10 ILE 44 HG23 -0.06 0.00 -0.09 -0.04 0.93 0.74 1urkA10 ILE 44 HD13 -0.04 0.06 -0.03 -0.04 0.88 0.83 1urkA10 ASP 45 H -0.14 0.21 -0.00 -0.55 8.40 7.93 1urkA10 ASP 45 HA -0.19 0.24 0.94 -0.75 4.63 4.86 1urkA10 ASP 45 HB2 -0.12 -0.01 0.10 -0.04 2.71 2.65 1urkA10 ASP 45 HB3 -0.05 0.07 0.09 -0.04 2.70 2.77 1urkA10 LYS 46 H -0.00 0.42 -0.04 -0.55 8.42 8.25 1urkA10 LYS 46 HA -0.02 0.02 0.26 -0.75 4.32 3.82 1urkA10 LYS 46 HB2 0.04 0.04 -0.02 -0.04 1.87 1.89 1urkA10 LYS 46 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1urkA10 LYS 46 HG2 -0.00 -0.03 -0.10 -0.04 1.46 1.30 1urkA10 LYS 46 HG3 -0.00 -0.11 -0.16 -0.04 1.46 1.14 1urkA10 LYS 46 HD2 0.07 0.04 -0.87 -0.04 1.69 0.89 1urkA10 LYS 46 HD3 0.04 -0.00 -0.19 -0.04 1.68 1.49 1urkA10 LYS 46 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.83 1urkA10 LYS 46 HE3 0.02 -0.17 -0.14 -0.04 2.99 2.66 1urkA10 SER 47 H 0.04 0.07 -0.68 -0.55 8.46 7.34 1urkA10 SER 47 HA -0.02 0.02 0.49 -0.75 4.49 4.23 1urkA10 SER 47 HB2 0.09 -0.08 0.06 -0.04 3.95 3.98 1urkA10 SER 47 HB3 0.06 0.02 0.14 -0.04 3.93 4.11 1urkA10 LYS 48 H -0.08 0.38 0.08 -0.55 8.42 8.24 1urkA10 LYS 48 HA -0.19 0.07 0.51 -0.75 4.32 3.95 1urkA10 LYS 48 HB2 -0.07 0.11 -0.10 -0.04 1.87 1.77 1urkA10 LYS 48 HB3 -0.07 0.03 -0.06 -0.04 1.79 1.66 1urkA10 LYS 48 HG2 -0.06 -0.02 0.17 -0.04 1.46 1.51 1urkA10 LYS 48 HG3 -0.10 -0.01 0.10 -0.04 1.46 1.41 1urkA10 LYS 48 HD2 -0.04 -0.05 0.06 -0.04 1.69 1.62 1urkA10 LYS 48 HD3 -0.05 0.02 0.04 -0.04 1.68 1.65 1urkA10 LYS 48 HE2 -0.04 0.01 0.02 -0.04 2.99 2.95 1urkA10 LYS 48 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1urkA10 THR 49 H -0.17 0.06 0.14 -0.55 8.28 7.77 1urkA10 THR 49 HA -0.08 0.18 0.74 -0.75 4.39 4.48 1urkA10 THR 49 HB -0.06 0.03 0.02 -0.04 4.32 4.27 1urkA10 THR 49 HG23 -0.07 -0.04 -0.00 -0.04 1.22 1.06 1urkA10 CYS 50 H -0.29 -0.10 0.10 -0.55 8.50 7.66 1urkA10 CYS 50 HA -0.05 0.27 0.99 -0.75 4.58 5.03 1urkA10 CYS 50 HB2 -0.15 -0.22 0.01 -0.04 2.97 2.57 1urkA10 CYS 50 HB3 0.00 0.05 0.01 -0.04 2.97 2.98 1urkA10 TYR 51 H -0.64 0.06 0.14 -0.55 8.29 7.29 1urkA10 TYR 51 HA -0.57 0.10 0.54 -0.75 4.56 3.87 1urkA10 TYR 51 HB2 -0.27 0.04 -0.06 -0.04 3.06 2.73 1urkA10 TYR 51 HB3 -0.18 0.13 -0.15 -0.04 2.98 2.74 1urkA10 TYR 51 HD2 -0.07 0.17 -0.43 -0.04 7.15 6.78 1urkA10 TYR 51 HE2 0.01 -0.04 -0.13 -0.04 6.85 6.66 1urkA10 GLU 52 H -0.37 0.14 0.06 -0.55 8.60 7.89 1urkA10 GLU 52 HA -0.06 0.11 0.78 -0.75 4.29 4.37 1urkA10 GLU 52 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 1urkA10 GLU 52 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 1urkA10 GLU 52 HG2 0.01 0.00 -0.01 -0.04 2.34 2.31 1urkA10 GLU 52 HG3 -0.08 0.03 -0.16 -0.04 2.34 2.09 1urkA10 GLY 53 H 0.05 0.13 0.15 -0.55 8.43 8.21 1urkA10 GLY 53 HA2 0.08 0.05 0.33 -0.51 4.01 3.96 1urkA10 GLY 53 HA3 0.02 -0.06 0.39 -0.51 4.01 3.85 1urkA10 ASN 54 H -0.03 0.04 0.20 -0.55 8.53 8.19 1urkA10 ASN 54 HA -0.12 0.26 0.51 -0.75 4.76 4.66 1urkA10 ASN 54 HB2 -0.08 -0.05 -0.37 -0.04 2.88 2.34 1urkA10 ASN 54 HB3 -0.04 -0.03 0.15 -0.04 2.79 2.83 1urkA10 ASN 54 HD21 -0.08 -0.06 0.07 -0.04 7.03 6.92 1urkA10 ASN 54 HD22 -0.04 0.00 0.15 -0.04 7.74 7.81 1urkA10 GLY 55 H -0.20 -0.06 -0.12 -0.55 8.43 7.50 1urkA10 GLY 55 HA2 -0.19 -0.00 0.28 -0.51 4.01 3.58 1urkA10 GLY 55 HA3 -0.11 0.21 0.67 -0.51 4.01 4.28 1urkA10 HIS 56 H -0.39 0.02 0.07 -0.55 8.41 7.57 1urkA10 HIS 56 HA -0.20 0.14 0.44 -0.75 4.63 4.26 1urkA10 HIS 56 HB2 -0.15 0.04 0.05 -0.04 3.26 3.16 1urkA10 HIS 56 HB3 -0.29 -0.08 0.10 -0.04 3.20 2.89 1urkA10 HIS 56 HD2 0.18 -0.03 -0.06 -0.04 6.97 7.01 1urkA10 HIS 56 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.52 1urkA10 PHE 57 H -1.32 0.02 -0.08 -0.55 8.34 6.41 1urkA10 PHE 57 HA -0.23 0.30 0.81 -0.75 4.62 4.75 1urkA10 PHE 57 HB2 -0.06 0.05 0.17 -0.04 3.15 3.26 1urkA10 PHE 57 HB3 -0.17 0.04 0.00 -0.04 3.06 2.89 1urkA10 PHE 57 HD2 0.05 0.06 -0.14 -0.04 7.28 7.21 1urkA10 PHE 57 HE2 0.07 0.02 -0.03 -0.04 7.38 7.40 1urkA10 PHE 57 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.30 1urkA10 TYR 58 H -0.07 0.15 -0.54 -0.55 8.29 7.28 1urkA10 TYR 58 HA 0.05 0.16 0.66 -0.75 4.56 4.68 1urkA10 TYR 58 HB2 -0.10 -0.10 0.04 -0.04 3.06 2.86 1urkA10 TYR 58 HB3 -0.09 0.06 0.07 -0.04 2.98 2.97 1urkA10 TYR 58 HD2 0.02 -0.03 -0.01 -0.04 7.15 7.09 1urkA10 TYR 58 HE2 0.02 -0.00 0.00 -0.04 6.85 6.83 1urkA10 ARG 59 H -0.04 0.09 -0.10 -0.55 8.46 7.87 1urkA10 ARG 59 HA -0.09 0.09 0.29 -0.75 4.34 3.88 1urkA10 ARG 59 HB2 -0.17 0.03 -0.62 -0.04 1.90 1.09 1urkA10 ARG 59 HB3 -0.20 -0.01 0.28 -0.04 1.80 1.83 1urkA10 ARG 59 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.50 1urkA10 ARG 59 HG3 -0.07 0.08 0.04 -0.04 1.67 1.68 1urkA10 ARG 59 HD2 -0.08 0.04 -0.07 -0.04 3.22 3.07 1urkA10 ARG 59 HD3 -0.07 -0.02 -0.28 -0.04 3.22 2.81 1urkA10 GLY 60 H 0.06 -0.04 -0.09 -0.55 8.43 7.81 1urkA10 GLY 60 HA2 0.01 0.02 0.27 -0.51 4.01 3.81 1urkA10 GLY 60 HA3 0.12 -0.01 0.31 -0.51 4.01 3.93 1urkA10 LYS 61 H -0.02 0.02 0.19 -0.55 8.42 8.05 1urkA10 LYS 61 HA -0.44 0.28 0.85 -0.75 4.32 4.25 1urkA10 LYS 61 HB2 -0.14 0.02 0.04 -0.04 1.87 1.76 1urkA10 LYS 61 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 1urkA10 LYS 61 HG2 -0.08 -0.06 0.05 -0.04 1.46 1.33 1urkA10 LYS 61 HG3 -0.36 0.08 0.13 -0.04 1.46 1.26 1urkA10 LYS 61 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 1urkA10 LYS 61 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.58 1urkA10 LYS 61 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1urkA10 LYS 61 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1urkA10 ALA 62 H -0.00 -0.05 0.02 -0.55 8.40 7.82 1urkA10 ALA 62 HA 0.03 -0.10 0.37 -0.75 4.34 3.89 1urkA10 ALA 62 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1urkA10 SER 63 H 0.06 -0.07 0.24 -0.55 8.46 8.14 1urkA10 SER 63 HA 0.15 0.18 0.79 -0.75 4.49 4.85 1urkA10 SER 63 HB2 0.09 -0.13 0.12 -0.04 3.95 3.98 1urkA10 SER 63 HB3 0.07 -0.01 0.15 -0.04 3.93 4.10 1urkA10 THR 64 H 0.03 -0.08 0.08 -0.55 8.28 7.77 1urkA10 THR 64 HA -0.01 0.23 0.77 -0.75 4.39 4.63 1urkA10 THR 64 HB 0.01 -0.25 -0.26 -0.04 4.32 3.78 1urkA10 THR 64 HG23 0.01 -0.08 -0.15 -0.04 1.22 0.96 1urkA10 ASP 65 H -0.00 0.10 0.04 -0.55 8.40 7.99 1urkA10 ASP 65 HA 0.02 0.27 0.59 -0.75 4.63 4.76 1urkA10 ASP 65 HB2 0.02 -0.06 0.16 -0.04 2.71 2.78 1urkA10 ASP 65 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 1urkA10 THR 66 H 0.01 0.17 -0.02 -0.55 8.28 7.90 1urkA10 THR 66 HA 0.01 0.16 0.61 -0.75 4.39 4.42 1urkA10 THR 66 HB 0.01 0.03 0.19 -0.04 4.32 4.50 1urkA10 THR 66 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 1urkA10 MET 67 H 0.01 -0.11 -0.73 -0.55 8.47 7.09 1urkA10 MET 67 HA 0.01 0.26 0.87 -0.75 4.52 4.89 1urkA10 MET 67 HB2 0.00 -0.11 -0.04 -0.04 2.15 1.96 1urkA10 MET 67 HB3 0.00 -0.04 -0.06 -0.04 2.03 1.90 1urkA10 MET 67 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 1urkA10 MET 67 HG3 0.00 0.17 0.04 -0.04 2.56 2.74 1urkA10 MET 67 HE3 0.00 -0.05 -0.25 -0.04 2.10 1.76 1urkA10 GLY 68 H 0.01 -0.08 -0.02 -0.55 8.43 7.80 1urkA10 GLY 68 HA2 0.01 0.08 0.26 -0.51 4.01 3.85 1urkA10 GLY 68 HA3 0.01 0.21 0.72 -0.51 4.01 4.44 1urkA10 ARG 69 H -0.00 0.01 -0.00 -0.55 8.46 7.91 1urkA10 ARG 69 HA -0.01 0.15 0.38 -0.75 4.34 4.12 1urkA10 ARG 69 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1urkA10 ARG 69 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 1urkA10 ARG 69 HG2 -0.00 -0.28 0.14 -0.04 1.67 1.49 1urkA10 ARG 69 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.57 1urkA10 ARG 69 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1urkA10 ARG 69 HD3 -0.01 0.10 0.02 -0.04 3.22 3.29 1urkA10 PRO 70 HA -0.01 0.13 0.33 -0.51 4.44 4.37 1urkA10 PRO 70 HB2 -0.05 0.11 0.10 -0.04 2.28 2.40 1urkA10 PRO 70 HB3 -0.02 0.00 0.12 -0.04 2.02 2.09 1urkA10 PRO 70 HG2 -0.04 0.05 0.01 -0.04 2.03 2.01 1urkA10 PRO 70 HG3 -0.02 0.01 0.07 -0.04 2.03 2.06 1urkA10 PRO 70 HD2 -0.02 -0.00 0.22 -0.04 3.68 3.84 1urkA10 PRO 70 HD3 -0.01 0.16 0.20 -0.04 3.65 3.97 1urkA10 CYS 71 H -0.04 -0.20 -0.64 -0.55 8.50 7.07 1urkA10 CYS 71 HA -0.06 -0.21 0.31 -0.75 4.58 3.86 1urkA10 CYS 71 HB2 -0.06 -0.05 -0.40 -0.04 2.97 2.42 1urkA10 CYS 71 HB3 -0.15 0.34 0.03 -0.04 2.97 3.15 1urkA10 LEU 72 H -0.10 0.19 0.26 -0.55 8.37 8.18 1urkA10 LEU 72 HA -0.12 0.05 0.60 -0.75 4.35 4.13 1urkA10 LEU 72 HB2 -0.09 0.29 0.21 -0.04 1.64 2.00 1urkA10 LEU 72 HB3 -0.09 -0.07 0.15 -0.04 1.64 1.58 1urkA10 LEU 72 HG -0.05 -0.15 0.10 -0.04 1.64 1.49 1urkA10 LEU 72 HD13 -0.00 0.04 -0.11 -0.04 0.93 0.82 1urkA10 LEU 72 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.82 1urkA10 PRO 73 HA -0.49 0.39 0.62 -0.51 4.44 4.45 1urkA10 PRO 73 HB2 -0.06 -0.22 0.18 -0.04 2.28 2.13 1urkA10 PRO 73 HB3 -0.14 0.13 0.06 -0.04 2.02 2.03 1urkA10 PRO 73 HG2 -0.07 -0.27 0.16 -0.04 2.03 1.81 1urkA10 PRO 73 HG3 -0.07 0.12 0.10 -0.04 2.03 2.14 1urkA10 PRO 73 HD2 -0.10 -0.03 0.31 -0.04 3.68 3.82 1urkA10 PRO 73 HD3 -0.11 0.29 0.26 -0.04 3.65 4.05 1urkA10 TRP 74 H -0.29 0.61 0.39 -0.55 7.97 8.14 1urkA10 TRP 74 HA 0.12 0.11 0.37 -0.75 4.62 4.47 1urkA10 TRP 74 HB2 0.08 0.06 0.01 -0.04 3.23 3.34 1urkA10 TRP 74 HB3 0.13 -0.05 -0.35 -0.04 3.23 2.92 1urkA10 TRP 74 HD1 0.17 0.19 0.01 -0.04 7.22 7.55 1urkA10 TRP 74 HE1 -0.23 -0.11 -0.09 -0.04 10.20 9.74 1urkA10 TRP 74 HE3 0.41 0.12 0.27 -0.04 7.59 8.34 1urkA10 TRP 74 HZ2 -0.00 0.17 -0.18 -0.04 7.44 7.38 1urkA10 TRP 74 HZ3 0.63 0.01 0.03 -0.04 7.13 7.76 1urkA10 TRP 74 HH2 -0.10 0.04 -0.12 -0.04 7.19 6.97 1urkA10 ASN 75 H 0.06 -0.02 -0.62 -0.55 8.53 7.40 1urkA10 ASN 75 HA 0.03 0.15 0.57 -0.75 4.76 4.75 1urkA10 ASN 75 HB2 0.04 -0.04 -0.07 -0.04 2.88 2.78 1urkA10 ASN 75 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 1urkA10 ASN 75 HD21 -0.04 0.01 0.02 -0.04 7.03 6.97 1urkA10 ASN 75 HD22 -0.08 0.04 0.04 -0.04 7.74 7.70 1urkA10 SER 76 H -0.03 0.18 -0.14 -0.55 8.46 7.92 1urkA10 SER 76 HA -0.04 -0.01 0.38 -0.75 4.49 4.07 1urkA10 SER 76 HB2 -0.06 0.04 0.19 -0.04 3.95 4.07 1urkA10 SER 76 HB3 -0.08 0.39 0.19 -0.04 3.93 4.40 1urkA10 ALA 77 H -0.03 0.12 0.24 -0.55 8.40 8.17 1urkA10 ALA 77 HA -0.05 0.11 0.36 -0.75 4.34 4.01 1urkA10 ALA 77 HB3 -0.03 0.00 0.10 -0.04 1.41 1.45 1urkA10 THR 78 H -0.05 -0.06 -0.65 -0.55 8.28 6.97 1urkA10 THR 78 HA -0.06 0.08 0.41 -0.75 4.39 4.06 1urkA10 THR 78 HB -0.05 -0.02 0.04 -0.04 4.32 4.24 1urkA10 THR 78 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.11 1urkA10 VAL 79 H -0.09 0.15 0.00 -0.55 8.24 7.74 1urkA10 VAL 79 HA -0.38 -0.02 0.32 -0.75 4.13 3.30 1urkA10 VAL 79 HB -0.11 -0.05 0.04 -0.04 2.12 1.97 1urkA10 VAL 79 HG13 -0.03 0.14 -0.11 -0.04 0.97 0.93 1urkA10 VAL 79 HG23 -0.26 -0.02 -0.14 -0.04 0.95 0.50 1urkA10 LEU 80 H -0.14 0.37 -0.65 -0.55 8.37 7.41 1urkA10 LEU 80 HA -0.91 -0.12 0.22 -0.75 4.35 2.79 1urkA10 LEU 80 HB2 -0.13 0.20 0.09 -0.04 1.64 1.76 1urkA10 LEU 80 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.37 1urkA10 LEU 80 HG -0.06 0.10 -0.66 -0.04 1.64 0.98 1urkA10 LEU 80 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.82 1urkA10 LEU 80 HD23 0.11 -0.05 -0.06 -0.04 0.89 0.85 1urkA10 GLN 81 H -0.18 0.41 -0.24 -0.55 8.47 7.92 1urkA10 GLN 81 HA -0.13 -0.07 0.42 -0.75 4.36 3.82 1urkA10 GLN 81 HB2 -0.10 0.12 0.30 -0.04 2.15 2.43 1urkA10 GLN 81 HB3 -0.08 -0.09 0.00 -0.04 2.02 1.81 1urkA10 GLN 81 HG2 -0.05 -0.04 0.08 -0.04 2.40 2.34 1urkA10 GLN 81 HG3 -0.06 -0.03 0.07 -0.04 2.39 2.33 1urkA10 GLN 81 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.86 1urkA10 GLN 81 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 1urkA10 GLN 82 H -0.25 0.19 -0.38 -0.55 8.47 7.48 1urkA10 GLN 82 HA -0.05 -0.02 0.48 -0.75 4.36 4.01 1urkA10 GLN 82 HB2 -0.74 0.16 0.11 -0.04 2.15 1.64 1urkA10 GLN 82 HB3 -0.02 -0.25 0.14 -0.04 2.02 1.86 1urkA10 GLN 82 HG2 -0.09 -0.03 -0.09 -0.04 2.40 2.15 1urkA10 GLN 82 HG3 -0.13 -0.08 -0.05 -0.04 2.39 2.08 1urkA10 GLN 82 HE21 0.10 -0.07 -0.03 -0.04 6.97 6.92 1urkA10 GLN 82 HE22 0.09 0.02 0.03 -0.04 7.69 7.78 1urkA10 THR 83 H 0.19 -0.02 -0.00 -0.55 8.28 7.90 1urkA10 THR 83 HA 0.19 0.26 0.74 -0.75 4.39 4.83 1urkA10 THR 83 HB -0.09 -0.04 0.12 -0.04 4.32 4.26 1urkA10 THR 83 HG23 0.09 0.02 -0.06 -0.04 1.22 1.24 1urkA10 TYR 84 H -0.29 0.09 0.02 -0.55 8.29 7.55 1urkA10 TYR 84 HA 0.14 -0.11 0.22 -0.75 4.56 4.05 1urkA10 TYR 84 HB2 0.88 0.00 -0.08 -0.04 3.06 3.82 1urkA10 TYR 84 HB3 0.31 0.05 0.05 -0.04 2.98 3.36 1urkA10 TYR 84 HD2 0.24 -0.03 -0.07 -0.04 7.15 7.25 1urkA10 TYR 84 HE2 0.13 0.01 -0.06 -0.04 6.85 6.88 1urkA10 HIS 85 H -0.23 -0.12 -0.43 -0.55 8.41 7.08 1urkA10 HIS 85 HA 0.74 0.12 0.82 -0.75 4.63 5.56 1urkA10 HIS 85 HB2 0.09 0.01 -0.17 -0.04 3.26 3.15 1urkA10 HIS 85 HB3 -0.06 0.36 -0.38 -0.04 3.20 3.07 1urkA10 HIS 85 HD2 0.05 -0.10 -0.21 -0.04 6.97 6.67 1urkA10 HIS 85 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.68 1urkA10 ALA 86 H 0.47 0.39 0.05 -0.55 8.40 8.77 1urkA10 ALA 86 HA 0.06 0.09 0.78 -0.75 4.34 4.52 1urkA10 ALA 86 HB3 0.09 -0.05 -0.19 -0.04 1.41 1.22 1urkA10 HIS 87 H -0.71 0.05 -0.49 -0.55 8.41 6.71 1urkA10 HIS 87 HA 0.03 0.08 0.45 -0.75 4.63 4.43 1urkA10 HIS 87 HB2 0.54 -0.03 -0.16 -0.04 3.26 3.57 1urkA10 HIS 87 HB3 0.33 0.02 0.17 -0.04 3.20 3.68 1urkA10 HIS 87 HD2 0.07 -0.00 -0.01 -0.04 6.97 6.98 1urkA10 HIS 87 HE1 0.04 -0.05 0.05 -0.04 7.75 7.75 1urkA10 ARG 88 H -0.06 0.22 0.10 -0.55 8.46 8.16 1urkA10 ARG 88 HA -0.01 0.22 0.47 -0.75 4.34 4.27 1urkA10 ARG 88 HB2 -0.08 -0.00 0.12 -0.04 1.90 1.90 1urkA10 ARG 88 HB3 -0.23 0.25 -0.34 -0.04 1.80 1.44 1urkA10 ARG 88 HG2 -0.10 -0.28 -0.34 -0.04 1.67 0.92 1urkA10 ARG 88 HG3 -0.18 0.04 -0.14 -0.04 1.67 1.34 1urkA10 ARG 88 HD2 -0.21 0.21 -0.22 -0.04 3.22 2.96 1urkA10 ARG 88 HD3 -0.74 -0.19 -0.50 -0.04 3.22 1.75 1urkA10 SER 89 H -0.04 0.24 0.06 -0.55 8.46 8.18 1urkA10 SER 89 HA -0.01 0.18 0.76 -0.75 4.49 4.67 1urkA10 SER 89 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 1urkA10 SER 89 HB3 0.01 0.04 0.24 -0.04 3.93 4.17 1urkA10 ASP 90 H -0.02 0.01 -0.43 -0.55 8.40 7.41 1urkA10 ASP 90 HA 0.11 0.24 0.83 -0.75 4.63 5.06 1urkA10 ASP 90 HB2 0.20 0.01 -0.08 -0.04 2.71 2.79 1urkA10 ASP 90 HB3 0.54 0.07 0.03 -0.04 2.70 3.30 1urkA10 ALA 91 H -0.04 0.03 0.00 -0.55 8.40 7.85 1urkA10 ALA 91 HA -0.12 -0.08 0.25 -0.75 4.34 3.63 1urkA10 ALA 91 HB3 -0.04 0.06 -0.01 -0.04 1.41 1.38 1urkA10 LEU 92 H -0.01 -0.10 -0.94 -0.55 8.37 6.78 1urkA10 LEU 92 HA -0.02 0.10 0.36 -0.75 4.35 4.03 1urkA10 LEU 92 HB2 0.00 0.07 -0.04 -0.04 1.64 1.64 1urkA10 LEU 92 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 1urkA10 LEU 92 HG 0.02 0.02 -0.11 -0.04 1.64 1.52 1urkA10 LEU 92 HD13 0.03 0.05 0.02 -0.04 0.93 1.00 1urkA10 LEU 92 HD23 0.01 0.02 -0.34 -0.04 0.89 0.55 1urkA10 GLN 93 H 0.01 0.08 0.06 -0.55 8.47 8.08 1urkA10 GLN 93 HA -0.01 0.09 0.47 -0.75 4.36 4.16 1urkA10 GLN 93 HB2 0.05 -0.06 0.17 -0.04 2.15 2.27 1urkA10 GLN 93 HB3 0.05 0.03 -0.01 -0.04 2.02 2.05 1urkA10 GLN 93 HG2 0.03 0.03 0.09 -0.04 2.40 2.51 1urkA10 GLN 93 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 1urkA10 GLN 93 HE21 0.58 -0.01 -0.02 -0.04 6.97 7.49 1urkA10 GLN 93 HE22 0.15 -0.03 0.01 -0.04 7.69 7.78 1urkA10 LEU 94 H -0.05 0.30 -0.21 -0.55 8.37 7.87 1urkA10 LEU 94 HA -0.12 0.20 0.67 -0.75 4.35 4.34 1urkA10 LEU 94 HB2 -0.24 -0.10 -0.20 -0.04 1.64 1.07 1urkA10 LEU 94 HB3 -0.34 0.06 0.00 -0.04 1.64 1.32 1urkA10 LEU 94 HG -0.32 -0.07 -0.02 -0.04 1.64 1.19 1urkA10 LEU 94 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.62 1urkA10 LEU 94 HD23 0.01 -0.08 0.01 -0.04 0.89 0.78 1urkA10 GLY 95 H -0.09 0.21 -0.60 -0.55 8.43 7.41 1urkA10 GLY 95 HA2 -0.09 0.14 0.45 -0.51 4.01 3.99 1urkA10 GLY 95 HA3 -0.10 -0.03 0.33 -0.51 4.01 3.69 1urkA10 LEU 96 H -0.20 -0.17 -0.09 -0.55 8.37 7.37 1urkA10 LEU 96 HA -0.45 0.25 0.56 -0.75 4.35 3.95 1urkA10 LEU 96 HB2 -0.28 -0.03 0.03 -0.04 1.64 1.33 1urkA10 LEU 96 HB3 -0.97 -0.08 0.06 -0.04 1.64 0.61 1urkA10 LEU 96 HG -0.55 0.06 -0.50 -0.04 1.64 0.61 1urkA10 LEU 96 HD13 -0.17 -0.06 -0.30 -0.04 0.93 0.36 1urkA10 LEU 96 HD23 -2.14 0.04 -0.14 -0.04 0.89 -1.39 1urkA10 GLY 97 H 0.16 0.13 0.02 -0.55 8.43 8.20 1urkA10 GLY 97 HA2 0.11 -0.02 0.23 -0.51 4.01 3.82 1urkA10 GLY 97 HA3 0.08 0.27 0.81 -0.51 4.01 4.65 1urkA10 LYS 98 H 0.09 0.17 0.06 -0.55 8.42 8.19 1urkA10 LYS 98 HA 0.10 -0.14 0.41 -0.75 4.32 3.94 1urkA10 LYS 98 HB2 0.04 0.02 0.11 -0.04 1.87 1.99 1urkA10 LYS 98 HB3 0.04 -0.01 0.15 -0.04 1.79 1.93 1urkA10 LYS 98 HG2 0.06 -0.02 0.12 -0.04 1.46 1.58 1urkA10 LYS 98 HG3 0.05 0.05 0.17 -0.04 1.46 1.69 1urkA10 LYS 98 HD2 0.03 0.01 0.05 -0.04 1.69 1.74 1urkA10 LYS 98 HD3 0.03 -0.02 0.07 -0.04 1.68 1.72 1urkA10 LYS 98 HE2 0.02 -0.00 0.04 -0.04 2.99 3.01 1urkA10 LYS 98 HE3 0.03 -0.02 0.06 -0.04 2.99 3.02 1urkA10 HIS 99 H 0.19 0.16 0.54 -0.55 8.41 8.75 1urkA10 HIS 99 HA -0.06 0.04 0.37 -0.75 4.63 4.22 1urkA10 HIS 99 HB2 -0.10 0.03 0.17 -0.04 3.26 3.32 1urkA10 HIS 99 HB3 0.05 -0.01 -0.81 -0.04 3.20 2.38 1urkA10 HIS 99 HD2 -1.18 0.03 -0.05 -0.04 6.97 5.73 1urkA10 HIS 99 HE1 0.35 0.10 -0.09 -0.04 7.75 8.07 1urkA10 ASN 100 H -0.90 0.27 0.09 -0.55 8.53 7.44 1urkA10 ASN 100 HA -0.72 0.00 0.77 -0.75 4.76 4.06 1urkA10 ASN 100 HB2 -0.36 -0.12 -0.26 -0.04 2.88 2.10 1urkA10 ASN 100 HB3 -0.25 -0.00 0.14 -0.04 2.79 2.63 1urkA10 ASN 100 HD21 -0.39 -0.19 -0.14 -0.04 7.03 6.27 1urkA10 ASN 100 HD22 -0.79 0.01 0.05 -0.04 7.74 6.97 1urkA10 TYR 101 H 0.26 0.10 0.10 -0.55 8.29 8.20 1urkA10 TYR 101 HA 0.07 0.28 0.73 -0.75 4.56 4.88 1urkA10 TYR 101 HB2 0.67 -0.05 -0.01 -0.04 3.06 3.64 1urkA10 TYR 101 HB3 0.22 0.08 0.15 -0.04 2.98 3.39 1urkA10 TYR 101 HD2 0.14 0.11 0.15 -0.04 7.15 7.51 1urkA10 TYR 101 HE2 0.07 -0.06 0.04 -0.04 6.85 6.85 1urkA10 CYS 102 H 0.15 -0.06 0.01 -0.55 8.50 8.06 1urkA10 CYS 102 HA 0.17 -0.14 0.21 -0.75 4.58 4.07 1urkA10 CYS 102 HB2 0.07 0.10 -0.52 -0.04 2.97 2.57 1urkA10 CYS 102 HB3 0.01 0.11 -0.14 -0.04 2.97 2.91 1urkA10 ARG 103 H -0.31 0.42 0.13 -0.55 8.46 8.15 1urkA10 ARG 103 HA -0.24 0.12 0.35 -0.75 4.34 3.82 1urkA10 ARG 103 HB2 -0.20 0.15 -0.48 -0.04 1.90 1.33 1urkA10 ARG 103 HB3 -0.65 -0.13 -0.10 -0.04 1.80 0.88 1urkA10 ARG 103 HG2 -0.37 -0.15 0.04 -0.04 1.67 1.14 1urkA10 ARG 103 HG3 -0.25 -0.11 0.18 -0.04 1.67 1.44 1urkA10 ARG 103 HD2 -0.06 0.37 0.17 -0.04 3.22 3.67 1urkA10 ARG 103 HD3 -0.36 -0.04 -0.00 -0.04 3.22 2.78 1urkA10 ASN 104 H -0.40 0.20 0.04 -0.55 8.53 7.82 1urkA10 ASN 104 HA -1.11 0.06 0.66 -0.75 4.76 3.61 1urkA10 ASN 104 HB2 -0.33 0.04 -0.39 -0.04 2.88 2.15 1urkA10 ASN 104 HB3 -0.18 0.00 0.01 -0.04 2.79 2.58 1urkA10 ASN 104 HD21 0.07 -0.09 -0.34 -0.04 7.03 6.63 1urkA10 ASN 104 HD22 -0.06 -0.02 -0.19 -0.04 7.74 7.44 1urkA10 PRO 105 HA -0.22 0.14 0.47 -0.51 4.44 4.32 1urkA10 PRO 105 HB2 -1.01 -0.01 0.05 -0.04 2.28 1.27 1urkA10 PRO 105 HB3 -0.35 0.03 0.08 -0.04 2.02 1.74 1urkA10 PRO 105 HG2 -1.41 0.00 -0.08 -0.04 2.03 0.50 1urkA10 PRO 105 HG3 -0.71 0.05 -0.03 -0.04 2.03 1.30 1urkA10 PRO 105 HD2 -1.31 0.18 -0.21 -0.04 3.68 2.30 1urkA10 PRO 105 HD3 -0.65 0.04 0.04 -0.04 3.65 3.04 1urkA10 ASP 106 H 0.32 -0.04 -0.67 -0.55 8.40 7.46 1urkA10 ASP 106 HA 0.19 0.18 0.70 -0.75 4.63 4.94 1urkA10 ASP 106 HB2 0.40 -0.02 -0.04 -0.04 2.71 3.01 1urkA10 ASP 106 HB3 0.25 -0.00 0.02 -0.04 2.70 2.92 1urkA10 ASN 107 H 0.10 0.13 0.00 -0.55 8.53 8.21 1urkA10 ASN 107 HA 0.05 0.26 0.92 -0.75 4.76 5.23 1urkA10 ASN 107 HB2 0.04 -0.05 0.17 -0.04 2.88 3.00 1urkA10 ASN 107 HB3 0.03 0.01 0.08 -0.04 2.79 2.87 1urkA10 ASN 107 HD21 0.03 0.01 -0.04 -0.04 7.03 7.00 1urkA10 ASN 107 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 1urkA10 ARG 108 H 0.10 0.35 0.00 -0.55 8.46 8.37 1urkA10 ARG 108 HA 0.07 0.15 0.78 -0.75 4.34 4.58 1urkA10 ARG 108 HB2 0.46 -0.04 -0.11 -0.04 1.90 2.16 1urkA10 ARG 108 HB3 0.24 0.05 0.05 -0.04 1.80 2.10 1urkA10 ARG 108 HG2 0.04 0.08 0.17 -0.04 1.67 1.91 1urkA10 ARG 108 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.45 1urkA10 ARG 108 HD2 0.27 0.09 0.02 -0.04 3.22 3.56 1urkA10 ARG 108 HD3 0.05 -0.04 0.06 -0.04 3.22 3.26 1urkA10 ARG 109 H 0.05 0.10 0.16 -0.55 8.46 8.22 1urkA10 ARG 109 HA 0.01 0.13 0.72 -0.75 4.34 4.45 1urkA10 ARG 109 HB2 0.02 -0.01 0.05 -0.04 1.90 1.92 1urkA10 ARG 109 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1urkA10 ARG 109 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1urkA10 ARG 109 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 1urkA10 ARG 109 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 1urkA10 ARG 109 HD3 0.03 0.03 -0.13 -0.04 3.22 3.11 1urkA10 ARG 110 H 0.05 -0.01 0.01 -0.55 8.46 7.96 1urkA10 ARG 110 HA -0.13 0.34 0.88 -0.75 4.34 4.67 1urkA10 ARG 110 HB2 0.00 -0.15 -0.06 -0.04 1.90 1.65 1urkA10 ARG 110 HB3 -0.10 0.20 -0.11 -0.04 1.80 1.75 1urkA10 ARG 110 HG2 -0.17 0.15 -0.14 -0.04 1.67 1.47 1urkA10 ARG 110 HG3 -0.04 -0.19 -0.42 -0.04 1.67 0.98 1urkA10 ARG 110 HD2 -0.02 -0.08 -0.08 -0.04 3.22 3.00 1urkA10 ARG 110 HD3 -0.05 0.08 -0.11 -0.04 3.22 3.09 1urkA10 PRO 111 HA -0.37 0.06 0.31 -0.51 4.44 3.93 1urkA10 PRO 111 HB2 -0.15 0.02 -0.08 -0.04 2.28 2.03 1urkA10 PRO 111 HB3 -0.18 0.05 -0.06 -0.04 2.02 1.79 1urkA10 PRO 111 HG2 -0.13 0.13 0.05 -0.04 2.03 2.04 1urkA10 PRO 111 HG3 -0.16 0.07 0.07 -0.04 2.03 1.96 1urkA10 PRO 111 HD2 -0.22 0.02 0.11 -0.04 3.68 3.56 1urkA10 PRO 111 HD3 -0.23 0.53 0.25 -0.04 3.65 4.16 1urkA10 TRP 112 H -1.15 0.43 0.33 -0.55 7.97 7.04 1urkA10 TRP 112 HA -0.03 0.11 0.71 -0.75 4.62 4.65 1urkA10 TRP 112 HB2 -0.08 -0.15 -0.53 -0.04 3.23 2.43 1urkA10 TRP 112 HB3 -0.05 -0.03 -0.39 -0.04 3.23 2.72 1urkA10 TRP 112 HD1 -0.05 0.09 0.01 -0.04 7.22 7.22 1urkA10 TRP 112 HE1 -0.07 -0.11 -0.10 -0.04 10.20 9.88 1urkA10 TRP 112 HE3 -0.16 -0.04 -0.74 -0.04 7.59 6.62 1urkA10 TRP 112 HZ2 -0.21 -0.22 -0.12 -0.04 7.44 6.84 1urkA10 TRP 112 HZ3 -0.11 0.06 -0.17 -0.04 7.13 6.86 1urkA10 TRP 112 HH2 -0.02 -0.03 -0.12 -0.04 7.19 6.98 1urkA10 CYS 113 H 0.21 0.31 0.21 -0.55 8.50 8.67 1urkA10 CYS 113 HA 0.21 0.21 0.87 -0.75 4.58 5.11 1urkA10 CYS 113 HB2 -0.21 0.05 0.01 -0.04 2.97 2.78 1urkA10 CYS 113 HB3 0.01 0.06 -0.15 -0.04 2.97 2.86 1urkA10 TYR 114 H -0.19 0.24 0.02 -0.55 8.29 7.82 1urkA10 TYR 114 HA 0.08 0.09 0.11 -0.75 4.56 4.09 1urkA10 TYR 114 HB2 -0.23 0.08 0.11 -0.04 3.06 2.98 1urkA10 TYR 114 HB3 -0.03 -0.10 0.03 -0.04 2.98 2.84 1urkA10 TYR 114 HD2 0.41 0.13 -0.11 -0.04 7.15 7.54 1urkA10 TYR 114 HE2 0.41 0.00 -0.25 -0.04 6.85 6.97 1urkA10 VAL 115 H 0.05 0.71 0.38 -0.55 8.24 8.83 1urkA10 VAL 115 HA -0.03 -0.18 0.93 -0.75 4.13 4.11 1urkA10 VAL 115 HB -0.02 0.01 0.03 -0.04 2.12 2.10 1urkA10 VAL 115 HG13 0.02 0.06 0.23 -0.04 0.97 1.24 1urkA10 VAL 115 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.74 1urkA10 GLN 116 H -0.01 0.12 0.12 -0.55 8.47 8.15 1urkA10 GLN 116 HA 0.01 -0.00 0.20 -0.75 4.36 3.82 1urkA10 GLN 116 HB2 -0.01 0.03 0.12 -0.04 2.15 2.24 1urkA10 GLN 116 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.89 1urkA10 GLN 116 HG2 -0.00 -0.03 -0.24 -0.04 2.40 2.09 1urkA10 GLN 116 HG3 -0.02 0.03 -0.07 -0.04 2.39 2.29 1urkA10 GLN 116 HE21 -0.01 0.12 -0.10 -0.04 6.97 6.93 1urkA10 GLN 116 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.55 1urkA10 VAL 117 H 0.01 0.32 0.18 -0.55 8.24 8.20 1urkA10 VAL 117 HA 0.00 0.19 0.72 -0.75 4.13 4.28 1urkA10 VAL 117 HB 0.00 0.00 0.20 -0.04 2.12 2.29 1urkA10 VAL 117 HG13 -0.00 0.00 0.17 -0.04 0.97 1.10 1urkA10 VAL 117 HG23 0.00 0.02 0.06 -0.04 0.95 1.00 1urkA10 GLY 118 H -0.00 0.03 -0.55 -0.55 8.43 7.37 1urkA10 GLY 118 HA2 -0.00 0.05 0.27 -0.51 4.01 3.82 1urkA10 GLY 118 HA3 -0.00 0.25 0.84 -0.51 4.01 4.59 1urkA10 LEU 119 H -0.00 -0.03 -0.12 -0.55 8.37 7.67 1urkA10 LEU 119 HA -0.01 0.21 0.75 -0.75 4.35 4.54 1urkA10 LEU 119 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1urkA10 LEU 119 HB3 -0.01 0.08 -0.10 -0.04 1.64 1.57 1urkA10 LEU 119 HG -0.00 0.03 -0.09 -0.04 1.64 1.54 1urkA10 LEU 119 HD13 -0.00 -0.06 -0.15 -0.04 0.93 0.68 1urkA10 LEU 119 HD23 -0.00 -0.06 -0.16 -0.04 0.89 0.63 1urkA10 LYS 120 H 0.00 -0.09 0.06 -0.55 8.42 7.83 1urkA10 LYS 120 HA -0.00 0.26 0.70 -0.75 4.32 4.53 1urkA10 LYS 120 HB2 0.01 -0.09 -0.05 -0.04 1.87 1.70 1urkA10 LYS 120 HB3 0.02 0.09 -0.17 -0.04 1.79 1.68 1urkA10 LYS 120 HG2 -0.01 0.30 0.02 -0.04 1.46 1.73 1urkA10 LYS 120 HG3 -0.00 -0.06 -0.26 -0.04 1.46 1.10 1urkA10 LYS 120 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1urkA10 LYS 120 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1urkA10 LYS 120 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1urkA10 LYS 120 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.82 1urkA10 PRO 121 HA 0.06 0.00 -0.08 -0.51 4.44 3.92 1urkA10 PRO 121 HB2 0.13 0.07 -0.00 -0.04 2.28 2.44 1urkA10 PRO 121 HB3 0.09 0.08 -0.20 -0.04 2.02 1.94 1urkA10 PRO 121 HG2 -0.06 0.10 -0.50 -0.04 2.03 1.52 1urkA10 PRO 121 HG3 -0.02 -0.04 -0.11 -0.04 2.03 1.82 1urkA10 PRO 121 HD2 -0.00 0.21 0.04 -0.04 3.68 3.89 1urkA10 PRO 121 HD3 -0.01 0.17 0.02 -0.04 3.65 3.79 1urkA10 LEU 122 H 0.05 0.31 0.45 -0.55 8.37 8.64 1urkA10 LEU 122 HA 0.03 0.10 0.68 -0.75 4.35 4.41 1urkA10 LEU 122 HB2 0.01 0.00 0.20 -0.04 1.64 1.81 1urkA10 LEU 122 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1urkA10 LEU 122 HG -0.02 -0.01 0.00 -0.04 1.64 1.57 1urkA10 LEU 122 HD13 -0.07 -0.06 0.02 -0.04 0.93 0.78 1urkA10 LEU 122 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1urkA10 VAL 123 H -0.17 0.14 0.07 -0.55 8.24 7.73 1urkA10 VAL 123 HA -0.02 0.36 0.42 -0.75 4.13 4.13 1urkA10 VAL 123 HB -0.34 0.00 -0.19 -0.04 2.12 1.55 1urkA10 VAL 123 HG13 -1.01 0.01 -0.14 -0.04 0.97 -0.22 1urkA10 VAL 123 HG23 -0.64 -0.02 0.10 -0.04 0.95 0.35 1urkA10 GLN 124 H 0.07 0.41 0.35 -0.55 8.47 8.76 1urkA10 GLN 124 HA 0.04 0.14 0.76 -0.75 4.36 4.54 1urkA10 GLN 124 HB2 0.03 0.01 0.21 -0.04 2.15 2.36 1urkA10 GLN 124 HB3 0.03 -0.12 -0.04 -0.04 2.02 1.85 1urkA10 GLN 124 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.33 1urkA10 GLN 124 HG3 0.01 0.06 -0.10 -0.04 2.39 2.31 1urkA10 GLN 124 HE21 0.01 0.07 -0.18 -0.04 6.97 6.82 1urkA10 GLN 124 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.55 1urkA10 GLU 125 H 0.08 0.15 0.06 -0.55 8.60 8.34 1urkA10 GLU 125 HA 0.17 0.14 -0.11 -0.75 4.29 3.74 1urkA10 GLU 125 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1urkA10 GLU 125 HB3 0.02 0.06 -0.20 -0.04 1.99 1.83 1urkA10 GLU 125 HG2 0.20 0.09 -0.12 -0.04 2.34 2.47 1urkA10 GLU 125 HG3 0.07 -0.04 0.07 -0.04 2.34 2.41 1urkA10 CYS 126 H 0.06 0.12 0.53 -0.55 8.50 8.65 1urkA10 CYS 126 HA 0.02 -0.40 0.25 -0.75 4.58 3.70 1urkA10 CYS 126 HB2 -0.01 0.00 0.08 -0.04 2.97 3.00 1urkA10 CYS 126 HB3 0.01 0.22 0.03 -0.04 2.97 3.19 1urkA10 MET 127 H 0.01 -0.20 -0.20 -0.55 8.47 7.53 1urkA10 MET 127 HA -0.01 -0.00 0.28 -0.75 4.52 4.03 1urkA10 MET 127 HB2 0.02 -0.14 0.13 -0.04 2.15 2.12 1urkA10 MET 127 HB3 0.01 -0.06 0.18 -0.04 2.03 2.12 1urkA10 MET 127 HG2 0.02 0.19 -0.15 -0.04 2.63 2.66 1urkA10 MET 127 HG3 0.04 -0.06 -0.31 -0.04 2.56 2.19 1urkA10 MET 127 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.01 1urkA10 VAL 128 H 0.07 -0.05 0.07 -0.55 8.24 7.78 1urkA10 VAL 128 HA 0.07 0.05 0.36 -0.75 4.13 3.86 1urkA10 VAL 128 HB 0.01 0.30 -0.03 -0.04 2.12 2.35 1urkA10 VAL 128 HG13 -0.09 -0.04 -0.15 -0.04 0.97 0.66 1urkA10 VAL 128 HG23 0.14 -0.02 0.11 -0.04 0.95 1.14 1urkA10 HIS 129 H 0.18 -0.01 0.05 -0.55 8.41 8.09 1urkA10 HIS 129 HA 0.10 0.13 0.53 -0.75 4.63 4.64 1urkA10 HIS 129 HB2 0.05 -0.05 0.13 -0.04 3.26 3.35 1urkA10 HIS 129 HB3 0.03 0.03 0.12 -0.04 3.20 3.34 1urkA10 HIS 129 HD2 0.08 0.10 0.00 -0.04 6.97 7.10 1urkA10 HIS 129 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.67 1urkA10 ASP 130 H -0.51 -0.00 0.08 -0.55 8.40 7.42 1urkA10 ASP 130 HA -0.17 0.11 0.34 -0.75 4.63 4.16 1urkA10 ASP 130 HB2 0.01 -0.10 -0.37 -0.04 2.71 2.21 1urkA10 ASP 130 HB3 -0.01 0.15 0.01 -0.04 2.70 2.82 1urkA10 CYS 131 H -0.05 0.10 0.12 -0.55 8.50 8.13 1urkA10 CYS 131 HA -0.02 -0.02 0.32 -0.75 4.58 4.11 1urkA10 CYS 131 HB2 -0.00 -0.05 0.17 -0.04 2.97 3.04 1urkA10 CYS 131 HB3 0.00 0.07 -0.45 -0.04 2.97 2.55 1urkA10 ALA 132 H -0.08 0.04 -0.29 -0.55 8.40 7.53 1urkA10 ALA 132 HA -0.05 0.08 0.39 -0.75 4.34 4.00 1urkA10 ALA 132 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.20 1urkA10 ASP 133 H -0.14 0.10 -0.09 -0.55 8.40 7.72 1urkA10 ASP 133 HA -0.05 0.28 0.79 -0.75 4.63 4.90 1urkA10 ASP 133 HB2 -0.04 0.05 -0.11 -0.04 2.71 2.57 1urkA10 ASP 133 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.66 1urkA10 GLY 134 H -0.02 0.11 0.10 -0.55 8.43 8.07 1urkA10 GLY 134 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 1urkA10 GLY 134 HA3 -0.05 0.05 0.49 -0.51 4.01 4.00 1urkA10 LYS 135 H -0.01 0.02 -0.06 -0.55 8.42 7.82 1urkA10 LYS 135 HA -0.01 0.04 0.13 -0.75 4.32 3.73 1urkA10 LYS 135 HB2 -0.00 0.05 0.04 -0.04 1.87 1.92 1urkA10 LYS 135 HB3 -0.00 -0.01 -0.00 -0.04 1.79 1.73 1urkA10 LYS 135 HG2 0.01 -0.26 -0.73 -0.04 1.46 0.44 1urkA10 LYS 135 HG3 0.01 0.34 -0.34 -0.04 1.46 1.43 1urkA10 LYS 135 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1urkA10 LYS 135 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 1urkA10 LYS 135 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 1urkA10 LYS 135 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93