============================================================================= 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 -8.660 41.232 2.443 -99.200 -91.000 PHE 20 1.000 -2.913 41.052 -2.522 -99.200 -91.000 HIS 24 0.900 3.130 37.891 -3.995 -99.200 -91.000 TRP 25 1.040 -1.445 30.919 -1.071 -99.200 -91.000 TRP6 25 1.020 -2.873 32.698 -0.342 -99.200 -91.000 PHE 32 1.000 1.896 17.864 -7.870 -99.200 -91.000 HIS 36 0.900 6.884 29.138 -11.778 -99.200 -91.000 TYR 46 0.840 -2.017 0.187 -5.099 -99.200 -91.000 HIS 51 0.900 -12.093 6.629 -9.675 -99.200 -91.000 PHE 52 1.000 -7.631 9.499 -6.409 -99.200 -91.000 TYR 53 0.840 -0.308 6.435 -10.166 -99.200 -91.000 TRP 69 1.040 -8.884 0.836 -21.972 -99.200 -91.000 TRP6 69 1.020 -9.893 -0.067 -19.991 -99.200 -91.000 TYR 79 0.840 -17.143 1.517 -15.942 -99.200 -91.000 HIS 80 0.900 -17.074 0.089 -24.386 -99.200 -91.000 HIS 82 0.900 -17.172 3.664 -29.542 -99.200 -91.000 HIS 94 0.900 -6.642 3.904 -22.587 -99.200 -91.000 TYR 96 0.840 -0.889 3.763 -20.233 -99.200 -91.000 TRP 107 1.040 -11.514 -2.752 -12.181 -99.200 -91.000 TRP6 107 1.020 -12.504 -2.154 -14.281 -99.200 -91.000 TYR 109 0.840 -14.090 -4.140 -18.971 -99.200 -91.000 HIS 124 0.900 2.229 -4.723 -2.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1urkA11 GLN 6 HA 0.02 -0.10 0.22 -0.75 4.36 3.74 1urkA11 GLN 6 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 1urkA11 GLN 6 HB3 0.01 -0.00 -0.08 -0.04 2.02 1.90 1urkA11 GLN 6 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1urkA11 GLN 6 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1urkA11 GLN 6 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 1urkA11 GLN 6 HE22 0.00 0.15 -0.20 -0.04 7.69 7.61 1urkA11 VAL 7 H 0.03 0.07 0.11 -0.55 8.24 7.90 1urkA11 VAL 7 HA 0.03 0.24 0.86 -0.75 4.13 4.51 1urkA11 VAL 7 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 1urkA11 VAL 7 HG13 0.06 0.02 -0.03 -0.04 0.97 0.97 1urkA11 VAL 7 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.94 1urkA11 PRO 8 HA -0.01 0.13 0.42 -0.51 4.44 4.47 1urkA11 PRO 8 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 1urkA11 PRO 8 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1urkA11 PRO 8 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1urkA11 PRO 8 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 1urkA11 PRO 8 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 1urkA11 PRO 8 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 1urkA11 SER 9 H 0.00 0.03 -0.40 -0.55 8.46 7.54 1urkA11 SER 9 HA -0.07 -0.03 0.21 -0.75 4.49 3.84 1urkA11 SER 9 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.93 1urkA11 SER 9 HB3 -0.01 0.02 -0.24 -0.04 3.93 3.66 1urkA11 ASN 10 H 0.03 0.04 -0.51 -0.55 8.53 7.54 1urkA11 ASN 10 HA 0.04 0.09 0.76 -0.75 4.76 4.90 1urkA11 ASN 10 HB2 0.05 -0.07 -0.03 -0.04 2.88 2.79 1urkA11 ASN 10 HB3 0.30 0.06 -0.02 -0.04 2.79 3.09 1urkA11 ASN 10 HD21 0.01 -0.12 -0.07 -0.04 7.03 6.81 1urkA11 ASN 10 HD22 0.01 0.69 -0.34 -0.04 7.74 8.06 1urkA11 CYS 11 H -0.01 0.10 -0.03 -0.55 8.50 8.01 1urkA11 CYS 11 HA 0.08 0.13 0.57 -0.75 4.58 4.61 1urkA11 CYS 11 HB2 -0.06 0.04 -0.02 -0.04 2.97 2.88 1urkA11 CYS 11 HB3 -0.08 0.05 0.04 -0.04 2.97 2.93 1urkA11 ASP 12 H -0.12 -0.03 0.08 -0.55 8.40 7.79 1urkA11 ASP 12 HA -0.15 -0.08 0.36 -0.75 4.63 4.00 1urkA11 ASP 12 HB2 -0.28 -0.05 -0.52 -0.04 2.71 1.82 1urkA11 ASP 12 HB3 -0.47 0.08 0.40 -0.04 2.70 2.67 1urkA11 CYS 13 H -0.04 -0.15 -0.02 -0.55 8.50 7.73 1urkA11 CYS 13 HA 0.15 0.08 0.36 -0.75 4.58 4.42 1urkA11 CYS 13 HB2 0.06 -0.20 0.01 -0.04 2.97 2.80 1urkA11 CYS 13 HB3 0.13 0.12 0.21 -0.04 2.97 3.38 1urkA11 LEU 14 H 0.10 0.40 0.30 -0.55 8.37 8.63 1urkA11 LEU 14 HA 0.01 0.07 0.77 -0.75 4.35 4.45 1urkA11 LEU 14 HB2 0.04 0.06 -0.85 -0.04 1.64 0.84 1urkA11 LEU 14 HB3 -0.01 -0.20 0.18 -0.04 1.64 1.57 1urkA11 LEU 14 HG 0.02 0.32 -0.10 -0.04 1.64 1.84 1urkA11 LEU 14 HD13 0.10 -0.04 -0.17 -0.04 0.93 0.78 1urkA11 LEU 14 HD23 0.00 -0.04 0.04 -0.04 0.89 0.85 1urkA11 ASN 15 H -0.03 0.08 0.21 -0.55 8.53 8.25 1urkA11 ASN 15 HA -0.05 -0.03 0.37 -0.75 4.76 4.30 1urkA11 ASN 15 HB2 -0.31 0.16 -0.23 -0.04 2.88 2.45 1urkA11 ASN 15 HB3 -0.17 -0.01 0.19 -0.04 2.79 2.75 1urkA11 ASN 15 HD21 -0.14 -0.09 0.02 -0.04 7.03 6.78 1urkA11 ASN 15 HD22 -0.12 -0.13 0.11 -0.04 7.74 7.56 1urkA11 GLY 16 H 0.03 -0.06 -0.43 -0.55 8.43 7.42 1urkA11 GLY 16 HA2 0.03 -0.04 0.25 -0.51 4.01 3.74 1urkA11 GLY 16 HA3 0.07 0.09 0.58 -0.51 4.01 4.24 1urkA11 GLY 17 H 0.07 0.01 -0.29 -0.55 8.43 7.67 1urkA11 GLY 17 HA2 0.10 0.13 0.43 -0.51 4.01 4.16 1urkA11 GLY 17 HA3 0.09 -0.12 0.25 -0.51 4.01 3.72 1urkA11 THR 18 H 0.02 0.37 0.12 -0.55 8.28 8.24 1urkA11 THR 18 HA -0.03 0.12 0.81 -0.75 4.39 4.54 1urkA11 THR 18 HB -0.01 0.02 0.18 -0.04 4.32 4.47 1urkA11 THR 18 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1urkA11 CYS 19 H -0.07 0.14 0.09 -0.55 8.50 8.11 1urkA11 CYS 19 HA -0.12 -0.12 0.55 -0.75 4.58 4.14 1urkA11 CYS 19 HB2 -0.10 -0.23 0.20 -0.04 2.97 2.80 1urkA11 CYS 19 HB3 -0.11 0.10 0.08 -0.04 2.97 3.00 1urkA11 VAL 20 H -0.44 0.33 0.18 -0.55 8.24 7.77 1urkA11 VAL 20 HA -0.36 0.16 0.76 -0.75 4.13 3.92 1urkA11 VAL 20 HB -0.65 -0.06 0.11 -0.04 2.12 1.48 1urkA11 VAL 20 HG13 -0.14 0.04 -0.23 -0.04 0.97 0.60 1urkA11 VAL 20 HG23 -1.12 -0.06 -0.00 -0.04 0.95 -0.28 1urkA11 SER 21 H -0.62 0.37 0.24 -0.55 8.46 7.90 1urkA11 SER 21 HA -1.09 -0.10 0.43 -0.75 4.49 2.97 1urkA11 SER 21 HB2 -0.27 0.14 -0.09 -0.04 3.95 3.69 1urkA11 SER 21 HB3 -0.43 0.13 0.07 -0.04 3.93 3.66 1urkA11 ASN 22 H -0.91 0.04 -0.03 -0.55 8.53 7.08 1urkA11 ASN 22 HA -0.15 0.18 0.56 -0.75 4.76 4.60 1urkA11 ASN 22 HB2 -0.42 -0.01 0.06 -0.04 2.88 2.47 1urkA11 ASN 22 HB3 -0.31 -0.08 0.03 -0.04 2.79 2.39 1urkA11 ASN 22 HD21 -0.12 0.06 -0.01 -0.04 7.03 6.92 1urkA11 ASN 22 HD22 -0.15 0.00 -0.03 -0.04 7.74 7.52 1urkA11 LYS 23 H -0.21 -0.07 0.12 -0.55 8.42 7.70 1urkA11 LYS 23 HA 0.28 0.23 0.74 -0.75 4.32 4.82 1urkA11 LYS 23 HB2 0.07 0.04 -0.21 -0.04 1.87 1.73 1urkA11 LYS 23 HB3 0.15 -0.03 0.02 -0.04 1.79 1.90 1urkA11 LYS 23 HG2 0.08 0.02 0.11 -0.04 1.46 1.61 1urkA11 LYS 23 HG3 0.07 0.03 0.00 -0.04 1.46 1.52 1urkA11 LYS 23 HD2 0.16 -0.03 -0.07 -0.04 1.69 1.70 1urkA11 LYS 23 HD3 0.09 0.00 -0.10 -0.04 1.68 1.62 1urkA11 LYS 23 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1urkA11 LYS 23 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 1urkA11 TYR 24 H -0.71 0.02 0.10 -0.55 8.29 7.15 1urkA11 TYR 24 HA 0.00 0.26 0.77 -0.75 4.56 4.84 1urkA11 TYR 24 HB2 0.04 0.05 0.24 -0.04 3.06 3.35 1urkA11 TYR 24 HB3 0.04 0.04 0.09 -0.04 2.98 3.11 1urkA11 TYR 24 HD2 0.08 0.04 0.06 -0.04 7.15 7.29 1urkA11 TYR 24 HE2 0.07 0.04 0.01 -0.04 6.85 6.92 1urkA11 PHE 25 H -0.22 0.20 -0.66 -0.55 8.34 7.11 1urkA11 PHE 25 HA 0.02 0.24 0.80 -0.75 4.62 4.93 1urkA11 PHE 25 HB2 -0.05 -0.12 0.09 -0.04 3.15 3.03 1urkA11 PHE 25 HB3 -0.16 -0.02 -0.10 -0.04 3.06 2.73 1urkA11 PHE 25 HD2 -0.15 -0.31 -0.27 -0.04 7.28 6.51 1urkA11 PHE 25 HE2 -0.05 0.23 -0.43 -0.04 7.38 7.09 1urkA11 PHE 25 HZ -0.03 0.09 -0.11 -0.04 7.32 7.22 1urkA11 SER 26 H 0.41 -0.12 0.09 -0.55 8.46 8.29 1urkA11 SER 26 HA -0.27 0.19 0.62 -0.75 4.49 4.27 1urkA11 SER 26 HB2 -0.00 0.02 -0.31 -0.04 3.95 3.62 1urkA11 SER 26 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.88 1urkA11 ASN 27 H 0.25 0.01 0.05 -0.55 8.53 8.29 1urkA11 ASN 27 HA 0.22 0.26 0.81 -0.75 4.76 5.30 1urkA11 ASN 27 HB2 0.08 -0.04 0.12 -0.04 2.88 3.00 1urkA11 ASN 27 HB3 0.09 0.03 0.17 -0.04 2.79 3.04 1urkA11 ASN 27 HD21 0.09 -0.00 -0.01 -0.04 7.03 7.07 1urkA11 ASN 27 HD22 0.20 0.00 0.08 -0.04 7.74 7.99 1urkA11 ILE 28 H 0.24 0.26 -0.05 -0.55 8.25 8.15 1urkA11 ILE 28 HA -0.46 0.24 0.90 -0.75 4.18 4.11 1urkA11 ILE 28 HB -1.42 -0.12 0.02 -0.04 1.89 0.33 1urkA11 ILE 28 HG12 0.21 -0.37 -0.32 -0.04 1.49 0.97 1urkA11 ILE 28 HG13 -0.08 0.01 -0.06 -0.04 1.21 1.04 1urkA11 ILE 28 HG23 -0.06 0.03 0.01 -0.04 0.93 0.87 1urkA11 ILE 28 HD13 -0.04 0.15 -0.07 -0.04 0.88 0.88 1urkA11 HIS 29 H -0.20 0.17 -0.01 -0.55 8.41 7.82 1urkA11 HIS 29 HA -0.34 0.08 0.57 -0.75 4.63 4.18 1urkA11 HIS 29 HB2 -0.07 -0.05 -0.00 -0.04 3.26 3.10 1urkA11 HIS 29 HB3 -0.10 0.10 0.22 -0.04 3.20 3.38 1urkA11 HIS 29 HD2 0.12 0.08 -0.17 -0.04 6.97 6.95 1urkA11 HIS 29 HE1 0.05 0.03 -0.11 -0.04 7.75 7.67 1urkA11 TRP 30 H -0.54 0.30 0.17 -0.55 7.97 7.36 1urkA11 TRP 30 HA 0.04 0.15 1.02 -0.75 4.62 5.07 1urkA11 TRP 30 HB2 -0.01 0.08 0.07 -0.04 3.23 3.33 1urkA11 TRP 30 HB3 -0.04 -0.08 -0.03 -0.04 3.23 3.04 1urkA11 TRP 30 HD1 -0.02 0.32 -0.30 -0.04 7.22 7.18 1urkA11 TRP 30 HE1 -0.04 0.02 -0.09 -0.04 10.20 10.06 1urkA11 TRP 30 HE3 -0.16 -0.11 -0.04 -0.04 7.59 7.24 1urkA11 TRP 30 HZ2 -0.06 0.04 -0.07 -0.04 7.44 7.31 1urkA11 TRP 30 HZ3 -0.24 -0.09 -0.13 -0.04 7.13 6.63 1urkA11 TRP 30 HH2 -0.12 0.02 -0.16 -0.04 7.19 6.90 1urkA11 CYS 31 H 0.14 0.14 0.14 -0.55 8.50 8.37 1urkA11 CYS 31 HA -0.08 -0.10 0.56 -0.75 4.58 4.20 1urkA11 CYS 31 HB2 0.06 0.01 0.08 -0.04 2.97 3.08 1urkA11 CYS 31 HB3 0.10 0.08 -0.02 -0.04 2.97 3.09 1urkA11 ASN 32 H 0.01 0.20 -0.06 -0.55 8.53 8.13 1urkA11 ASN 32 HA 0.16 0.17 0.91 -0.75 4.76 5.25 1urkA11 ASN 32 HB2 0.06 0.03 0.04 -0.04 2.88 2.98 1urkA11 ASN 32 HB3 0.03 0.00 0.30 -0.04 2.79 3.08 1urkA11 ASN 32 HD21 0.15 -0.04 -0.03 -0.04 7.03 7.07 1urkA11 ASN 32 HD22 0.23 -0.00 -0.03 -0.04 7.74 7.90 1urkA11 CYS 33 H 0.07 0.30 -0.00 -0.55 8.50 8.32 1urkA11 CYS 33 HA -0.00 0.22 0.86 -0.75 4.58 4.90 1urkA11 CYS 33 HB2 0.15 -0.03 -0.02 -0.04 2.97 3.03 1urkA11 CYS 33 HB3 0.12 -0.09 -0.09 -0.04 2.97 2.87 1urkA11 PRO 34 HA -0.23 0.01 0.37 -0.51 4.44 4.08 1urkA11 PRO 34 HB2 -1.30 -0.02 -0.06 -0.04 2.28 0.86 1urkA11 PRO 34 HB3 -0.54 -0.00 0.08 -0.04 2.02 1.52 1urkA11 PRO 34 HG2 -2.35 0.13 0.04 -0.04 2.03 -0.19 1urkA11 PRO 34 HG3 -0.58 0.06 0.07 -0.04 2.03 1.53 1urkA11 PRO 34 HD2 -0.39 0.19 0.17 -0.04 3.68 3.61 1urkA11 PRO 34 HD3 -0.24 0.21 0.16 -0.04 3.65 3.74 1urkA11 LYS 35 H -0.09 0.11 0.20 -0.55 8.42 8.08 1urkA11 LYS 35 HA 0.01 0.18 0.51 -0.75 4.32 4.26 1urkA11 LYS 35 HB2 -0.03 -0.05 0.19 -0.04 1.87 1.93 1urkA11 LYS 35 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.74 1urkA11 LYS 35 HG2 0.00 0.07 0.10 -0.04 1.46 1.60 1urkA11 LYS 35 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.46 1urkA11 LYS 35 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1urkA11 LYS 35 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1urkA11 LYS 35 HE2 0.01 0.05 0.09 -0.04 2.99 3.10 1urkA11 LYS 35 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 1urkA11 LYS 36 H -0.04 0.01 -0.21 -0.55 8.42 7.63 1urkA11 LYS 36 HA 0.07 0.13 0.50 -0.75 4.32 4.27 1urkA11 LYS 36 HB2 0.11 -0.11 0.14 -0.04 1.87 1.97 1urkA11 LYS 36 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 1urkA11 LYS 36 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1urkA11 LYS 36 HG3 -0.03 -0.00 -0.13 -0.04 1.46 1.26 1urkA11 LYS 36 HD2 0.29 0.08 -0.14 -0.04 1.69 1.88 1urkA11 LYS 36 HD3 0.15 -0.14 -0.03 -0.04 1.68 1.61 1urkA11 LYS 36 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1urkA11 LYS 36 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1urkA11 PHE 37 H 0.20 0.37 -0.87 -0.55 8.34 7.48 1urkA11 PHE 37 HA 0.02 0.10 0.66 -0.75 4.62 4.64 1urkA11 PHE 37 HB2 0.02 0.32 -0.06 -0.04 3.15 3.39 1urkA11 PHE 37 HB3 0.03 -0.02 -0.15 -0.04 3.06 2.88 1urkA11 PHE 37 HD2 0.02 -0.04 -0.33 -0.04 7.28 6.88 1urkA11 PHE 37 HE2 0.02 0.07 -0.05 -0.04 7.38 7.38 1urkA11 PHE 37 HZ 0.03 0.01 0.01 -0.04 7.32 7.32 1urkA11 GLY 38 H -0.01 0.59 0.02 -0.55 8.43 8.49 1urkA11 GLY 38 HA2 0.06 0.15 0.50 -0.51 4.01 4.21 1urkA11 GLY 38 HA3 0.03 0.03 0.19 -0.51 4.01 3.75 1urkA11 GLY 39 H 0.01 0.20 0.05 -0.55 8.43 8.14 1urkA11 GLY 39 HA2 -0.01 0.10 0.38 -0.51 4.01 3.97 1urkA11 GLY 39 HA3 -0.02 -0.05 0.98 -0.51 4.01 4.41 1urkA11 GLN 40 H -0.02 0.15 0.12 -0.55 8.47 8.18 1urkA11 GLN 40 HA -0.08 0.07 0.40 -0.75 4.36 3.99 1urkA11 GLN 40 HB2 -0.11 0.11 0.09 -0.04 2.15 2.21 1urkA11 GLN 40 HB3 -0.06 0.04 0.07 -0.04 2.02 2.02 1urkA11 GLN 40 HG2 -0.01 -0.24 -0.61 -0.04 2.40 1.49 1urkA11 GLN 40 HG3 0.01 0.17 -0.37 -0.04 2.39 2.16 1urkA11 GLN 40 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.94 1urkA11 GLN 40 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.55 1urkA11 HIS 41 H 0.05 0.14 0.20 -0.55 8.41 8.25 1urkA11 HIS 41 HA 0.02 0.13 0.57 -0.75 4.63 4.60 1urkA11 HIS 41 HB2 0.00 -0.09 0.04 -0.04 3.26 3.17 1urkA11 HIS 41 HB3 0.01 0.01 0.17 -0.04 3.20 3.35 1urkA11 HIS 41 HD2 0.01 -0.23 -0.32 -0.04 6.97 6.39 1urkA11 HIS 41 HE1 -0.01 -0.14 -0.07 -0.04 7.75 7.49 1urkA11 CYS 42 H 0.05 0.05 -1.15 -0.55 8.50 6.91 1urkA11 CYS 42 HA 0.08 -0.13 -0.23 -0.75 4.58 3.55 1urkA11 CYS 42 HB2 0.16 0.05 -0.24 -0.04 2.97 2.90 1urkA11 CYS 42 HB3 0.15 0.02 -0.44 -0.04 2.97 2.66 1urkA11 GLU 43 H -0.01 0.03 -0.05 -0.55 8.60 8.03 1urkA11 GLU 43 HA -0.07 0.00 0.75 -0.75 4.29 4.22 1urkA11 GLU 43 HB2 0.00 0.01 -0.04 -0.04 2.09 2.03 1urkA11 GLU 43 HB3 -0.02 -0.12 0.19 -0.04 1.99 2.00 1urkA11 GLU 43 HG2 -0.04 -0.04 -0.10 -0.04 2.34 2.11 1urkA11 GLU 43 HG3 -0.07 0.01 -0.14 -0.04 2.34 2.11 1urkA11 ILE 44 H -0.06 -0.08 0.31 -0.55 8.25 7.87 1urkA11 ILE 44 HA -0.09 0.00 0.33 -0.75 4.18 3.67 1urkA11 ILE 44 HB -0.05 -0.08 -0.18 -0.04 1.89 1.54 1urkA11 ILE 44 HG12 -0.03 -0.11 -0.12 -0.04 1.49 1.19 1urkA11 ILE 44 HG13 -0.02 0.01 -0.06 -0.04 1.21 1.10 1urkA11 ILE 44 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.81 1urkA11 ILE 44 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1urkA11 ASP 45 H -0.11 0.14 0.05 -0.55 8.40 7.94 1urkA11 ASP 45 HA -0.37 0.14 0.86 -0.75 4.63 4.51 1urkA11 ASP 45 HB2 -0.11 -0.01 0.02 -0.04 2.71 2.57 1urkA11 ASP 45 HB3 -0.38 0.09 -0.04 -0.04 2.70 2.34 1urkA11 LYS 46 H 0.03 0.25 -0.03 -0.55 8.42 8.12 1urkA11 LYS 46 HA 0.01 -0.02 0.25 -0.75 4.32 3.81 1urkA11 LYS 46 HB2 0.08 0.01 0.23 -0.04 1.87 2.14 1urkA11 LYS 46 HB3 0.03 -0.06 0.06 -0.04 1.79 1.77 1urkA11 LYS 46 HG2 0.02 -0.06 -0.02 -0.04 1.46 1.36 1urkA11 LYS 46 HG3 0.04 0.02 -0.01 -0.04 1.46 1.47 1urkA11 LYS 46 HD2 0.06 0.03 0.03 -0.04 1.69 1.77 1urkA11 LYS 46 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.59 1urkA11 LYS 46 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 1urkA11 LYS 46 HE3 0.03 -0.08 -0.11 -0.04 2.99 2.78 1urkA11 SER 47 H 0.06 0.02 0.00 -0.55 8.46 7.99 1urkA11 SER 47 HA -0.02 -0.12 0.37 -0.75 4.49 3.97 1urkA11 SER 47 HB2 -0.02 0.15 0.15 -0.04 3.95 4.18 1urkA11 SER 47 HB3 -0.07 -0.06 0.04 -0.04 3.93 3.81 1urkA11 LYS 48 H -0.03 -0.07 0.01 -0.55 8.42 7.78 1urkA11 LYS 48 HA 0.00 0.01 0.28 -0.75 4.32 3.86 1urkA11 LYS 48 HB2 -0.03 -0.11 0.06 -0.04 1.87 1.74 1urkA11 LYS 48 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.81 1urkA11 LYS 48 HG2 -0.07 0.07 -0.07 -0.04 1.46 1.35 1urkA11 LYS 48 HG3 -0.07 -0.00 -0.10 -0.04 1.46 1.25 1urkA11 LYS 48 HD2 -0.03 0.00 0.04 -0.04 1.69 1.66 1urkA11 LYS 48 HD3 -0.04 -0.06 0.05 -0.04 1.68 1.59 1urkA11 LYS 48 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1urkA11 LYS 48 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.86 1urkA11 THR 49 H 0.02 0.03 0.18 -0.55 8.28 7.96 1urkA11 THR 49 HA 0.15 0.11 0.47 -0.75 4.39 4.37 1urkA11 THR 49 HB 0.03 -0.05 0.13 -0.04 4.32 4.38 1urkA11 THR 49 HG23 0.06 -0.01 -0.00 -0.04 1.22 1.22 1urkA11 CYS 50 H -0.01 -0.10 -0.20 -0.55 8.50 7.64 1urkA11 CYS 50 HA 0.02 0.07 0.26 -0.75 4.58 4.18 1urkA11 CYS 50 HB2 -0.14 0.01 -0.19 -0.04 2.97 2.61 1urkA11 CYS 50 HB3 -0.19 0.00 -0.00 -0.04 2.97 2.74 1urkA11 TYR 51 H -0.05 0.13 0.16 -0.55 8.29 7.98 1urkA11 TYR 51 HA -0.03 0.13 0.60 -0.75 4.56 4.50 1urkA11 TYR 51 HB2 0.10 0.05 -0.00 -0.04 3.06 3.16 1urkA11 TYR 51 HB3 0.16 0.02 0.10 -0.04 2.98 3.22 1urkA11 TYR 51 HD2 0.04 0.19 -0.30 -0.04 7.15 7.04 1urkA11 TYR 51 HE2 0.08 -0.08 -0.13 -0.04 6.85 6.68 1urkA11 GLU 52 H -0.10 0.15 0.10 -0.55 8.60 8.21 1urkA11 GLU 52 HA -0.09 0.08 0.75 -0.75 4.29 4.27 1urkA11 GLU 52 HB2 -0.09 0.01 0.08 -0.04 2.09 2.05 1urkA11 GLU 52 HB3 -0.03 -0.07 -0.01 -0.04 1.99 1.84 1urkA11 GLU 52 HG2 -0.09 -0.03 -0.11 -0.04 2.34 2.07 1urkA11 GLU 52 HG3 -0.16 0.15 -0.17 -0.04 2.34 2.12 1urkA11 GLY 53 H 0.04 0.06 0.09 -0.55 8.43 8.07 1urkA11 GLY 53 HA2 0.09 0.00 0.30 -0.51 4.01 3.89 1urkA11 GLY 53 HA3 0.06 -0.04 0.35 -0.51 4.01 3.87 1urkA11 ASN 54 H 0.05 0.02 0.16 -0.55 8.53 8.21 1urkA11 ASN 54 HA -0.00 0.19 0.42 -0.75 4.76 4.61 1urkA11 ASN 54 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 1urkA11 ASN 54 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 1urkA11 ASN 54 HD21 0.15 0.04 0.09 -0.04 7.03 7.26 1urkA11 ASN 54 HD22 0.07 0.02 0.13 -0.04 7.74 7.93 1urkA11 GLY 55 H -0.24 -0.07 -0.09 -0.55 8.43 7.48 1urkA11 GLY 55 HA2 -0.27 0.05 0.16 -0.51 4.01 3.45 1urkA11 GLY 55 HA3 -0.10 0.26 0.64 -0.51 4.01 4.30 1urkA11 HIS 56 H -0.11 -0.06 -0.11 -0.55 8.41 7.59 1urkA11 HIS 56 HA -0.10 0.05 0.22 -0.75 4.63 4.04 1urkA11 HIS 56 HB2 0.04 -0.06 0.06 -0.04 3.26 3.26 1urkA11 HIS 56 HB3 0.24 -0.06 0.03 -0.04 3.20 3.37 1urkA11 HIS 56 HD2 -0.07 0.15 -0.05 -0.04 6.97 6.96 1urkA11 HIS 56 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 1urkA11 PHE 57 H -1.08 -0.05 -0.63 -0.55 8.34 6.03 1urkA11 PHE 57 HA -0.17 0.21 0.90 -0.75 4.62 4.81 1urkA11 PHE 57 HB2 -0.00 0.01 0.03 -0.04 3.15 3.14 1urkA11 PHE 57 HB3 -0.08 0.03 -0.04 -0.04 3.06 2.92 1urkA11 PHE 57 HD2 0.08 0.03 -0.04 -0.04 7.28 7.31 1urkA11 PHE 57 HE2 0.06 -0.02 0.01 -0.04 7.38 7.39 1urkA11 PHE 57 HZ 0.05 -0.03 0.00 -0.04 7.32 7.30 1urkA11 TYR 58 H 0.00 0.30 -0.05 -0.55 8.29 7.99 1urkA11 TYR 58 HA 0.02 -0.07 0.41 -0.75 4.56 4.16 1urkA11 TYR 58 HB2 -0.11 0.14 0.04 -0.04 3.06 3.08 1urkA11 TYR 58 HB3 -0.10 0.09 -0.12 -0.04 2.98 2.80 1urkA11 TYR 58 HD2 0.04 -0.06 0.03 -0.04 7.15 7.11 1urkA11 TYR 58 HE2 0.05 0.07 -0.05 -0.04 6.85 6.88 1urkA11 ARG 59 H 0.02 0.05 0.11 -0.55 8.46 8.09 1urkA11 ARG 59 HA -0.10 0.15 0.57 -0.75 4.34 4.20 1urkA11 ARG 59 HB2 -0.00 -0.07 0.21 -0.04 1.90 1.99 1urkA11 ARG 59 HB3 -0.04 0.03 0.19 -0.04 1.80 1.94 1urkA11 ARG 59 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 1urkA11 ARG 59 HG3 0.15 0.07 0.06 -0.04 1.67 1.91 1urkA11 ARG 59 HD2 -0.03 0.07 -0.04 -0.04 3.22 3.18 1urkA11 ARG 59 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.13 1urkA11 GLY 60 H -0.39 -0.02 0.11 -0.55 8.43 7.58 1urkA11 GLY 60 HA2 -0.28 0.02 0.35 -0.51 4.01 3.59 1urkA11 GLY 60 HA3 -0.60 0.15 0.44 -0.51 4.01 3.49 1urkA11 LYS 61 H -0.13 0.03 0.19 -0.55 8.42 7.97 1urkA11 LYS 61 HA -0.29 0.21 0.85 -0.75 4.32 4.33 1urkA11 LYS 61 HB2 -0.06 -0.03 0.06 -0.04 1.87 1.80 1urkA11 LYS 61 HB3 -0.08 -0.01 -0.01 -0.04 1.79 1.64 1urkA11 LYS 61 HG2 -0.09 -0.03 0.04 -0.04 1.46 1.34 1urkA11 LYS 61 HG3 -0.08 0.06 0.05 -0.04 1.46 1.45 1urkA11 LYS 61 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1urkA11 LYS 61 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1urkA11 LYS 61 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1urkA11 LYS 61 HE3 0.00 0.04 -0.05 -0.04 2.99 2.95 1urkA11 ALA 62 H -0.11 -0.02 0.12 -0.55 8.40 7.84 1urkA11 ALA 62 HA -0.08 -0.08 0.38 -0.75 4.34 3.81 1urkA11 ALA 62 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 1urkA11 SER 63 H -0.12 -0.07 0.35 -0.55 8.46 8.07 1urkA11 SER 63 HA -0.13 0.05 0.94 -0.75 4.49 4.60 1urkA11 SER 63 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.88 1urkA11 SER 63 HB3 -0.23 -0.07 0.08 -0.04 3.93 3.67 1urkA11 THR 64 H -0.05 -0.12 0.12 -0.55 8.28 7.68 1urkA11 THR 64 HA -0.03 0.19 0.63 -0.75 4.39 4.43 1urkA11 THR 64 HB -0.01 -0.25 -0.30 -0.04 4.32 3.71 1urkA11 THR 64 HG23 -0.02 -0.07 -0.08 -0.04 1.22 1.00 1urkA11 ASP 65 H -0.01 0.10 0.08 -0.55 8.40 8.03 1urkA11 ASP 65 HA 0.03 0.27 0.55 -0.75 4.63 4.73 1urkA11 ASP 65 HB2 0.04 -0.07 0.18 -0.04 2.71 2.82 1urkA11 ASP 65 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 1urkA11 THR 66 H 0.03 0.17 -0.01 -0.55 8.28 7.93 1urkA11 THR 66 HA 0.03 0.14 0.63 -0.75 4.39 4.43 1urkA11 THR 66 HB 0.03 0.03 0.21 -0.04 4.32 4.54 1urkA11 THR 66 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.08 1urkA11 MET 67 H 0.01 -0.12 -0.71 -0.55 8.47 7.11 1urkA11 MET 67 HA 0.01 0.26 0.89 -0.75 4.52 4.93 1urkA11 MET 67 HB2 0.00 -0.11 0.01 -0.04 2.15 2.01 1urkA11 MET 67 HB3 0.00 -0.02 -0.04 -0.04 2.03 1.93 1urkA11 MET 67 HG2 0.00 0.01 0.02 -0.04 2.63 2.61 1urkA11 MET 67 HG3 0.01 0.20 -0.03 -0.04 2.56 2.70 1urkA11 MET 67 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.87 1urkA11 GLY 68 H 0.00 -0.07 0.01 -0.55 8.43 7.83 1urkA11 GLY 68 HA2 -0.00 0.09 0.29 -0.51 4.01 3.87 1urkA11 GLY 68 HA3 -0.00 0.20 0.76 -0.51 4.01 4.46 1urkA11 ARG 69 H -0.01 0.00 0.02 -0.55 8.46 7.93 1urkA11 ARG 69 HA -0.01 0.15 0.42 -0.75 4.34 4.14 1urkA11 ARG 69 HB2 -0.02 0.03 0.10 -0.04 1.90 1.96 1urkA11 ARG 69 HB3 -0.01 0.07 0.12 -0.04 1.80 1.93 1urkA11 ARG 69 HG2 -0.01 -0.28 0.17 -0.04 1.67 1.51 1urkA11 ARG 69 HG3 -0.02 -0.04 0.01 -0.04 1.67 1.58 1urkA11 ARG 69 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1urkA11 ARG 69 HD3 -0.01 0.09 0.02 -0.04 3.22 3.27 1urkA11 PRO 70 HA -0.03 0.12 0.37 -0.51 4.44 4.39 1urkA11 PRO 70 HB2 -0.02 0.09 0.12 -0.04 2.28 2.42 1urkA11 PRO 70 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 1urkA11 PRO 70 HG2 -0.03 0.09 0.04 -0.04 2.03 2.09 1urkA11 PRO 70 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1urkA11 PRO 70 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1urkA11 PRO 70 HD3 -0.01 0.16 0.23 -0.04 3.65 3.98 1urkA11 CYS 71 H -0.04 -0.20 -0.64 -0.55 8.50 7.07 1urkA11 CYS 71 HA -0.07 -0.19 0.28 -0.75 4.58 3.85 1urkA11 CYS 71 HB2 -0.07 0.02 -0.40 -0.04 2.97 2.48 1urkA11 CYS 71 HB3 -0.18 0.36 0.08 -0.04 2.97 3.19 1urkA11 LEU 72 H -0.14 0.33 0.22 -0.55 8.37 8.23 1urkA11 LEU 72 HA -0.11 0.06 0.65 -0.75 4.35 4.19 1urkA11 LEU 72 HB2 -0.10 0.35 0.30 -0.04 1.64 2.14 1urkA11 LEU 72 HB3 -0.09 -0.06 0.11 -0.04 1.64 1.56 1urkA11 LEU 72 HG -0.06 -0.17 0.08 -0.04 1.64 1.45 1urkA11 LEU 72 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 1urkA11 LEU 72 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1urkA11 PRO 73 HA -0.35 0.33 0.59 -0.51 4.44 4.50 1urkA11 PRO 73 HB2 -0.04 -0.31 0.12 -0.04 2.28 2.01 1urkA11 PRO 73 HB3 -0.03 0.16 0.12 -0.04 2.02 2.23 1urkA11 PRO 73 HG2 -0.04 -0.03 0.10 -0.04 2.03 2.02 1urkA11 PRO 73 HG3 -0.05 0.14 0.09 -0.04 2.03 2.16 1urkA11 PRO 73 HD2 -0.08 -0.06 0.28 -0.04 3.68 3.79 1urkA11 PRO 73 HD3 -0.10 0.43 0.38 -0.04 3.65 4.33 1urkA11 TRP 74 H -0.26 0.35 0.25 -0.55 7.97 7.76 1urkA11 TRP 74 HA 0.03 0.11 0.42 -0.75 4.62 4.42 1urkA11 TRP 74 HB2 0.03 0.34 0.02 -0.04 3.23 3.58 1urkA11 TRP 74 HB3 0.05 -0.22 0.02 -0.04 3.23 3.04 1urkA11 TRP 74 HD1 -1.05 -0.22 -0.19 -0.04 7.22 5.72 1urkA11 TRP 74 HE1 -0.69 0.08 -0.15 -0.04 10.20 9.40 1urkA11 TRP 74 HE3 -0.10 0.01 0.01 -0.04 7.59 7.47 1urkA11 TRP 74 HZ2 -0.16 0.30 0.11 -0.04 7.44 7.65 1urkA11 TRP 74 HZ3 -0.36 0.02 -0.01 -0.04 7.13 6.74 1urkA11 TRP 74 HH2 -0.29 0.05 0.13 -0.04 7.19 7.04 1urkA11 ASN 75 H 0.08 -0.02 -0.55 -0.55 8.53 7.49 1urkA11 ASN 75 HA 0.04 0.19 0.65 -0.75 4.76 4.88 1urkA11 ASN 75 HB2 0.07 -0.02 0.04 -0.04 2.88 2.93 1urkA11 ASN 75 HB3 0.05 -0.02 0.01 -0.04 2.79 2.79 1urkA11 ASN 75 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1urkA11 ASN 75 HD22 -0.03 0.03 0.02 -0.04 7.74 7.73 1urkA11 SER 76 H -0.01 0.25 -0.21 -0.55 8.46 7.94 1urkA11 SER 76 HA -0.01 -0.00 0.40 -0.75 4.49 4.12 1urkA11 SER 76 HB2 -0.04 -0.08 0.16 -0.04 3.95 3.96 1urkA11 SER 76 HB3 -0.03 -0.04 0.12 -0.04 3.93 3.93 1urkA11 ALA 77 H -0.01 0.16 0.26 -0.55 8.40 8.26 1urkA11 ALA 77 HA -0.03 0.11 0.29 -0.75 4.34 3.96 1urkA11 ALA 77 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1urkA11 THR 78 H -0.02 -0.06 -0.73 -0.55 8.28 6.93 1urkA11 THR 78 HA -0.01 0.07 0.38 -0.75 4.39 4.08 1urkA11 THR 78 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1urkA11 THR 78 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 1urkA11 VAL 79 H 0.01 0.19 0.02 -0.55 8.24 7.91 1urkA11 VAL 79 HA 0.23 -0.02 0.36 -0.75 4.13 3.94 1urkA11 VAL 79 HB 0.15 -0.01 0.08 -0.04 2.12 2.30 1urkA11 VAL 79 HG13 0.00 0.06 -0.04 -0.04 0.97 0.96 1urkA11 VAL 79 HG23 0.39 -0.02 -0.14 -0.04 0.95 1.14 1urkA11 LEU 80 H -0.06 0.40 -0.62 -0.55 8.37 7.54 1urkA11 LEU 80 HA -1.27 -0.09 0.10 -0.75 4.35 2.33 1urkA11 LEU 80 HB2 -0.10 0.07 -0.01 -0.04 1.64 1.56 1urkA11 LEU 80 HB3 -0.14 -0.03 -0.10 -0.04 1.64 1.34 1urkA11 LEU 80 HG -0.04 0.01 -0.82 -0.04 1.64 0.75 1urkA11 LEU 80 HD13 -0.05 -0.05 -0.01 -0.04 0.93 0.77 1urkA11 LEU 80 HD23 0.06 -0.02 -0.08 -0.04 0.89 0.82 1urkA11 GLN 81 H -0.08 0.43 -0.46 -0.55 8.47 7.82 1urkA11 GLN 81 HA -0.02 -0.05 0.44 -0.75 4.36 3.98 1urkA11 GLN 81 HB2 -0.02 0.13 0.26 -0.04 2.15 2.48 1urkA11 GLN 81 HB3 -0.00 -0.08 0.01 -0.04 2.02 1.91 1urkA11 GLN 81 HG2 0.00 0.00 0.10 -0.04 2.40 2.46 1urkA11 GLN 81 HG3 -0.01 -0.07 0.04 -0.04 2.39 2.32 1urkA11 GLN 81 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.88 1urkA11 GLN 81 HE22 0.00 -0.02 0.01 -0.04 7.69 7.65 1urkA11 GLN 82 H 0.06 0.17 -0.25 -0.55 8.47 7.91 1urkA11 GLN 82 HA 0.08 -0.05 0.30 -0.75 4.36 3.94 1urkA11 GLN 82 HB2 0.59 0.20 0.06 -0.04 2.15 2.96 1urkA11 GLN 82 HB3 0.20 -0.23 0.15 -0.04 2.02 2.11 1urkA11 GLN 82 HG2 0.04 0.09 0.04 -0.04 2.40 2.54 1urkA11 GLN 82 HG3 0.08 -0.10 0.01 -0.04 2.39 2.35 1urkA11 GLN 82 HE21 -0.12 -0.05 -0.09 -0.04 6.97 6.67 1urkA11 GLN 82 HE22 -0.06 -0.03 -0.05 -0.04 7.69 7.50 1urkA11 THR 83 H 0.51 -0.02 0.01 -0.55 8.28 8.24 1urkA11 THR 83 HA 0.19 0.28 0.86 -0.75 4.39 4.96 1urkA11 THR 83 HB -0.15 -0.06 0.05 -0.04 4.32 4.12 1urkA11 THR 83 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1urkA11 TYR 84 H 0.41 0.08 0.07 -0.55 8.29 8.30 1urkA11 TYR 84 HA 0.04 -0.07 0.41 -0.75 4.56 4.19 1urkA11 TYR 84 HB2 0.32 -0.02 0.15 -0.04 3.06 3.47 1urkA11 TYR 84 HB3 0.12 0.06 0.00 -0.04 2.98 3.12 1urkA11 TYR 84 HD2 0.21 -0.01 -0.06 -0.04 7.15 7.24 1urkA11 TYR 84 HE2 0.13 0.05 -0.09 -0.04 6.85 6.90 1urkA11 HIS 85 H -0.17 0.07 0.24 -0.55 8.41 8.00 1urkA11 HIS 85 HA 0.58 0.09 0.44 -0.75 4.63 4.98 1urkA11 HIS 85 HB2 0.26 0.01 -0.10 -0.04 3.26 3.40 1urkA11 HIS 85 HB3 0.29 0.15 -0.60 -0.04 3.20 3.00 1urkA11 HIS 85 HD2 0.15 -0.12 -0.53 -0.04 6.97 6.42 1urkA11 HIS 85 HE1 0.12 0.04 -0.09 -0.04 7.75 7.77 1urkA11 ALA 86 H 0.52 0.61 0.11 -0.55 8.40 9.10 1urkA11 ALA 86 HA 0.10 -0.10 0.82 -0.75 4.34 4.41 1urkA11 ALA 86 HB3 0.13 0.19 0.01 -0.04 1.41 1.70 1urkA11 HIS 87 H -0.22 0.08 -0.41 -0.55 8.41 7.32 1urkA11 HIS 87 HA 0.08 0.01 0.32 -0.75 4.63 4.29 1urkA11 HIS 87 HB2 0.54 -0.03 -0.37 -0.04 3.26 3.36 1urkA11 HIS 87 HB3 0.40 0.02 0.21 -0.04 3.20 3.79 1urkA11 HIS 87 HD2 0.09 -0.02 0.01 -0.04 6.97 7.01 1urkA11 HIS 87 HE1 0.06 -0.07 0.04 -0.04 7.75 7.73 1urkA11 ARG 88 H -0.13 0.05 0.22 -0.55 8.46 8.04 1urkA11 ARG 88 HA -0.05 0.36 0.97 -0.75 4.34 4.87 1urkA11 ARG 88 HB2 -0.56 0.21 0.04 -0.04 1.90 1.55 1urkA11 ARG 88 HB3 -0.18 -0.39 0.07 -0.04 1.80 1.26 1urkA11 ARG 88 HG2 -0.08 -0.19 0.19 -0.04 1.67 1.54 1urkA11 ARG 88 HG3 -0.06 0.31 0.09 -0.04 1.67 1.97 1urkA11 ARG 88 HD2 -0.38 -0.01 -0.65 -0.04 3.22 2.14 1urkA11 ARG 88 HD3 -0.30 -0.21 -0.13 -0.04 3.22 2.54 1urkA11 SER 89 H -0.05 0.27 0.15 -0.55 8.46 8.29 1urkA11 SER 89 HA -0.02 0.16 0.60 -0.75 4.49 4.48 1urkA11 SER 89 HB2 -0.02 0.02 0.11 -0.04 3.95 4.01 1urkA11 SER 89 HB3 -0.01 0.03 0.20 -0.04 3.93 4.11 1urkA11 ASP 90 H -0.06 -0.07 -0.52 -0.55 8.40 7.20 1urkA11 ASP 90 HA 0.04 0.24 0.79 -0.75 4.63 4.94 1urkA11 ASP 90 HB2 -0.13 -0.02 -0.06 -0.04 2.71 2.46 1urkA11 ASP 90 HB3 0.21 0.04 0.11 -0.04 2.70 3.03 1urkA11 ALA 91 H -0.03 0.19 -0.02 -0.55 8.40 7.99 1urkA11 ALA 91 HA 0.06 0.16 0.57 -0.75 4.34 4.38 1urkA11 ALA 91 HB3 -0.08 0.00 0.28 -0.04 1.41 1.57 1urkA11 LEU 92 H -0.00 0.13 -0.36 -0.55 8.37 7.59 1urkA11 LEU 92 HA -0.04 0.11 0.60 -0.75 4.35 4.27 1urkA11 LEU 92 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 1urkA11 LEU 92 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 1urkA11 LEU 92 HG -0.00 0.06 -0.07 -0.04 1.64 1.59 1urkA11 LEU 92 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 1urkA11 LEU 92 HD23 0.01 -0.06 -0.24 -0.04 0.89 0.56 1urkA11 GLN 93 H 0.03 0.21 -0.43 -0.55 8.47 7.73 1urkA11 GLN 93 HA 0.01 0.15 0.56 -0.75 4.36 4.32 1urkA11 GLN 93 HB2 0.08 0.06 0.13 -0.04 2.15 2.38 1urkA11 GLN 93 HB3 0.08 0.05 -0.00 -0.04 2.02 2.11 1urkA11 GLN 93 HG2 0.03 -0.04 -0.05 -0.04 2.40 2.30 1urkA11 GLN 93 HG3 0.06 -0.00 0.04 -0.04 2.39 2.44 1urkA11 GLN 93 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 1urkA11 GLN 93 HE22 0.04 -0.02 0.02 -0.04 7.69 7.68 1urkA11 LEU 94 H -0.04 -0.01 -0.36 -0.55 8.37 7.42 1urkA11 LEU 94 HA -0.13 0.24 0.77 -0.75 4.35 4.48 1urkA11 LEU 94 HB2 -0.20 -0.04 -0.06 -0.04 1.64 1.29 1urkA11 LEU 94 HB3 -0.27 0.02 -0.01 -0.04 1.64 1.34 1urkA11 LEU 94 HG -0.25 -0.12 0.01 -0.04 1.64 1.24 1urkA11 LEU 94 HD13 0.07 0.10 -0.30 -0.04 0.93 0.75 1urkA11 LEU 94 HD23 0.12 -0.15 0.02 -0.04 0.89 0.85 1urkA11 GLY 95 H -0.11 0.01 -0.22 -0.55 8.43 7.57 1urkA11 GLY 95 HA2 -0.14 -0.07 0.29 -0.51 4.01 3.58 1urkA11 GLY 95 HA3 -0.16 0.09 0.37 -0.51 4.01 3.80 1urkA11 LEU 96 H -0.18 0.17 0.06 -0.55 8.37 7.87 1urkA11 LEU 96 HA -0.34 0.22 0.59 -0.75 4.35 4.07 1urkA11 LEU 96 HB2 -0.17 -0.07 0.18 -0.04 1.64 1.54 1urkA11 LEU 96 HB3 -0.42 0.00 -0.11 -0.04 1.64 1.07 1urkA11 LEU 96 HG -0.60 0.07 -0.33 -0.04 1.64 0.74 1urkA11 LEU 96 HD13 -0.13 0.04 0.13 -0.04 0.93 0.93 1urkA11 LEU 96 HD23 -1.70 -0.00 -0.18 -0.04 0.89 -1.03 1urkA11 GLY 97 H -0.02 0.08 0.07 -0.55 8.43 8.02 1urkA11 GLY 97 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 1urkA11 GLY 97 HA3 -0.05 0.15 0.52 -0.51 4.01 4.12 1urkA11 LYS 98 H 0.08 0.20 0.06 -0.55 8.42 8.20 1urkA11 LYS 98 HA 0.23 0.07 0.83 -0.75 4.32 4.70 1urkA11 LYS 98 HB2 0.07 0.02 0.22 -0.04 1.87 2.15 1urkA11 LYS 98 HB3 0.08 -0.02 0.07 -0.04 1.79 1.87 1urkA11 LYS 98 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 1urkA11 LYS 98 HG3 0.06 -0.12 -0.34 -0.04 1.46 1.02 1urkA11 LYS 98 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1urkA11 LYS 98 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1urkA11 LYS 98 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 1urkA11 LYS 98 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1urkA11 HIS 99 H 0.46 0.15 0.02 -0.55 8.41 8.48 1urkA11 HIS 99 HA 0.08 0.14 0.57 -0.75 4.63 4.67 1urkA11 HIS 99 HB2 -0.02 -0.14 0.19 -0.04 3.26 3.26 1urkA11 HIS 99 HB3 -0.03 0.13 -0.11 -0.04 3.20 3.14 1urkA11 HIS 99 HD2 0.13 -0.26 -0.92 -0.04 6.97 5.88 1urkA11 HIS 99 HE1 -0.30 0.12 -0.08 -0.04 7.75 7.45 1urkA11 ASN 100 H 0.28 0.16 0.14 -0.55 8.53 8.56 1urkA11 ASN 100 HA -0.17 0.12 0.75 -0.75 4.76 4.70 1urkA11 ASN 100 HB2 -0.01 0.29 0.19 -0.04 2.88 3.31 1urkA11 ASN 100 HB3 0.01 -0.08 -0.10 -0.04 2.79 2.57 1urkA11 ASN 100 HD21 0.12 -0.03 -0.00 -0.04 7.03 7.07 1urkA11 ASN 100 HD22 0.05 0.02 0.04 -0.04 7.74 7.80 1urkA11 TYR 101 H 0.50 -0.06 0.05 -0.55 8.29 8.23 1urkA11 TYR 101 HA 0.10 0.14 0.61 -0.75 4.56 4.65 1urkA11 TYR 101 HB2 0.42 -0.09 0.07 -0.04 3.06 3.42 1urkA11 TYR 101 HB3 0.11 0.23 0.03 -0.04 2.98 3.30 1urkA11 TYR 101 HD2 0.06 -0.09 -0.15 -0.04 7.15 6.93 1urkA11 TYR 101 HE2 0.01 -0.03 -0.00 -0.04 6.85 6.79 1urkA11 CYS 102 H 0.04 0.28 0.18 -0.55 8.50 8.45 1urkA11 CYS 102 HA 0.25 0.01 0.59 -0.75 4.58 4.67 1urkA11 CYS 102 HB2 -0.05 0.16 0.07 -0.04 2.97 3.12 1urkA11 CYS 102 HB3 -0.04 -0.07 -0.23 -0.04 2.97 2.60 1urkA11 ARG 103 H -0.01 0.31 0.24 -0.55 8.46 8.44 1urkA11 ARG 103 HA -0.27 0.26 0.76 -0.75 4.34 4.34 1urkA11 ARG 103 HB2 -0.49 0.03 -0.25 -0.04 1.90 1.15 1urkA11 ARG 103 HB3 -0.67 -0.12 -0.06 -0.04 1.80 0.90 1urkA11 ARG 103 HG2 -0.43 -0.12 -0.07 -0.04 1.67 1.00 1urkA11 ARG 103 HG3 -0.35 -0.15 0.12 -0.04 1.67 1.26 1urkA11 ARG 103 HD2 -0.21 -0.04 -0.16 -0.04 3.22 2.76 1urkA11 ARG 103 HD3 -0.27 0.28 -0.02 -0.04 3.22 3.18 1urkA11 ASN 104 H -0.38 0.25 0.01 -0.55 8.53 7.86 1urkA11 ASN 104 HA -1.42 0.16 0.90 -0.75 4.76 3.65 1urkA11 ASN 104 HB2 0.01 -0.07 0.02 -0.04 2.88 2.80 1urkA11 ASN 104 HB3 -0.19 0.00 -0.08 -0.04 2.79 2.48 1urkA11 ASN 104 HD21 -0.16 0.22 -0.42 -0.04 7.03 6.62 1urkA11 ASN 104 HD22 -0.09 -0.23 -0.72 -0.04 7.74 6.66 1urkA11 PRO 105 HA -0.14 0.09 0.30 -0.51 4.44 4.18 1urkA11 PRO 105 HB2 -1.89 -0.01 -0.09 -0.04 2.28 0.26 1urkA11 PRO 105 HB3 -1.28 0.00 0.04 -0.04 2.02 0.74 1urkA11 PRO 105 HG2 -0.31 0.02 -0.04 -0.04 2.03 1.65 1urkA11 PRO 105 HG3 -0.48 0.05 -0.04 -0.04 2.03 1.52 1urkA11 PRO 105 HD2 -1.79 0.22 -0.19 -0.04 3.68 1.88 1urkA11 PRO 105 HD3 -0.75 0.01 -0.42 -0.04 3.65 2.45 1urkA11 ASP 106 H 0.52 0.07 -0.80 -0.55 8.40 7.64 1urkA11 ASP 106 HA 0.12 0.15 0.89 -0.75 4.63 5.04 1urkA11 ASP 106 HB2 0.33 -0.02 0.02 -0.04 2.71 2.99 1urkA11 ASP 106 HB3 0.16 0.04 -0.08 -0.04 2.70 2.77 1urkA11 ASN 107 H 0.00 0.16 0.01 -0.55 8.53 8.16 1urkA11 ASN 107 HA 0.04 0.01 0.31 -0.75 4.76 4.37 1urkA11 ASN 107 HB2 0.02 0.01 0.19 -0.04 2.88 3.05 1urkA11 ASN 107 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 1urkA11 ASN 107 HD21 -0.08 0.03 0.05 -0.04 7.03 6.99 1urkA11 ASN 107 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.73 1urkA11 ARG 108 H 0.21 0.18 0.19 -0.55 8.46 8.48 1urkA11 ARG 108 HA 0.10 0.13 0.84 -0.75 4.34 4.66 1urkA11 ARG 108 HB2 0.53 0.16 0.13 -0.04 1.90 2.68 1urkA11 ARG 108 HB3 0.36 0.06 0.11 -0.04 1.80 2.30 1urkA11 ARG 108 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1urkA11 ARG 108 HG3 0.05 -0.03 0.12 -0.04 1.67 1.78 1urkA11 ARG 108 HD2 0.09 0.15 -0.16 -0.04 3.22 3.26 1urkA11 ARG 108 HD3 -0.26 -0.07 -0.03 -0.04 3.22 2.82 1urkA11 ARG 109 H 0.06 0.01 -0.25 -0.55 8.46 7.74 1urkA11 ARG 109 HA 0.02 -0.09 0.34 -0.75 4.34 3.86 1urkA11 ARG 109 HB2 0.04 -0.04 -0.38 -0.04 1.90 1.48 1urkA11 ARG 109 HB3 0.03 0.02 0.44 -0.04 1.80 2.25 1urkA11 ARG 109 HG2 0.03 0.01 -0.05 -0.04 1.67 1.61 1urkA11 ARG 109 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.58 1urkA11 ARG 109 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 1urkA11 ARG 109 HD3 0.02 0.03 -0.05 -0.04 3.22 3.18 1urkA11 ARG 110 H 0.03 0.38 0.01 -0.55 8.46 8.32 1urkA11 ARG 110 HA -0.29 0.30 0.72 -0.75 4.34 4.31 1urkA11 ARG 110 HB2 0.01 -0.08 -0.07 -0.04 1.90 1.73 1urkA11 ARG 110 HB3 -0.12 0.09 -0.02 -0.04 1.80 1.71 1urkA11 ARG 110 HG2 -0.09 0.05 -0.11 -0.04 1.67 1.47 1urkA11 ARG 110 HG3 -0.01 -0.07 0.00 -0.04 1.67 1.55 1urkA11 ARG 110 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1urkA11 ARG 110 HD3 0.00 0.05 -0.04 -0.04 3.22 3.18 1urkA11 PRO 111 HA -0.28 -0.00 0.28 -0.51 4.44 3.93 1urkA11 PRO 111 HB2 -0.15 0.04 -0.20 -0.04 2.28 1.94 1urkA11 PRO 111 HB3 -0.19 0.09 -0.12 -0.04 2.02 1.76 1urkA11 PRO 111 HG2 -0.11 0.12 0.04 -0.04 2.03 2.05 1urkA11 PRO 111 HG3 -0.16 0.07 0.03 -0.04 2.03 1.93 1urkA11 PRO 111 HD2 -0.30 0.00 0.14 -0.04 3.68 3.48 1urkA11 PRO 111 HD3 -0.46 0.33 0.18 -0.04 3.65 3.66 1urkA11 TRP 112 H -0.88 0.28 0.19 -0.55 7.97 7.01 1urkA11 TRP 112 HA 0.04 0.12 0.78 -0.75 4.62 4.81 1urkA11 TRP 112 HB2 0.09 -0.16 -0.40 -0.04 3.23 2.72 1urkA11 TRP 112 HB3 0.04 0.00 -0.35 -0.04 3.23 2.88 1urkA11 TRP 112 HD1 0.02 0.15 -0.00 -0.04 7.22 7.35 1urkA11 TRP 112 HE1 0.02 0.23 0.04 -0.04 10.20 10.44 1urkA11 TRP 112 HE3 0.31 -0.05 -0.72 -0.04 7.59 7.09 1urkA11 TRP 112 HZ2 -0.14 -0.19 -0.10 -0.04 7.44 6.96 1urkA11 TRP 112 HZ3 0.18 -0.02 -0.09 -0.04 7.13 7.17 1urkA11 TRP 112 HH2 0.05 -0.06 -0.04 -0.04 7.19 7.10 1urkA11 CYS 113 H 0.41 0.17 0.26 -0.55 8.50 8.79 1urkA11 CYS 113 HA 0.44 0.18 0.81 -0.75 4.58 5.26 1urkA11 CYS 113 HB2 0.09 0.09 -0.14 -0.04 2.97 2.98 1urkA11 CYS 113 HB3 0.06 -0.05 -0.08 -0.04 2.97 2.85 1urkA11 TYR 114 H -0.06 0.25 0.05 -0.55 8.29 7.99 1urkA11 TYR 114 HA 0.06 0.08 0.09 -0.75 4.56 4.04 1urkA11 TYR 114 HB2 -0.26 0.10 0.18 -0.04 3.06 3.04 1urkA11 TYR 114 HB3 -0.05 -0.07 0.04 -0.04 2.98 2.86 1urkA11 TYR 114 HD2 0.30 -0.11 -0.16 -0.04 7.15 7.14 1urkA11 TYR 114 HE2 0.07 -0.12 -0.06 -0.04 6.85 6.70 1urkA11 VAL 115 H 0.07 0.70 0.38 -0.55 8.24 8.85 1urkA11 VAL 115 HA -0.05 -0.18 0.91 -0.75 4.13 4.05 1urkA11 VAL 115 HB -0.02 0.00 0.05 -0.04 2.12 2.11 1urkA11 VAL 115 HG13 0.04 0.04 0.22 -0.04 0.97 1.24 1urkA11 VAL 115 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.82 1urkA11 GLN 116 H -0.04 0.10 0.12 -0.55 8.47 8.10 1urkA11 GLN 116 HA -0.04 -0.04 0.19 -0.75 4.36 3.72 1urkA11 GLN 116 HB2 -0.03 0.02 0.10 -0.04 2.15 2.20 1urkA11 GLN 116 HB3 -0.03 0.00 -0.10 -0.04 2.02 1.85 1urkA11 GLN 116 HG2 -0.03 -0.06 -0.20 -0.04 2.40 2.08 1urkA11 GLN 116 HG3 -0.03 0.04 -0.06 -0.04 2.39 2.30 1urkA11 GLN 116 HE21 -0.02 0.43 -0.32 -0.04 6.97 7.02 1urkA11 GLN 116 HE22 -0.03 -0.38 -0.47 -0.04 7.69 6.77 1urkA11 VAL 117 H -0.04 0.11 0.02 -0.55 8.24 7.78 1urkA11 VAL 117 HA -0.02 0.23 0.86 -0.75 4.13 4.44 1urkA11 VAL 117 HB -0.04 0.02 0.18 -0.04 2.12 2.25 1urkA11 VAL 117 HG13 -0.02 -0.00 0.17 -0.04 0.97 1.07 1urkA11 VAL 117 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 1urkA11 GLY 118 H -0.02 0.09 -0.25 -0.55 8.43 7.70 1urkA11 GLY 118 HA2 -0.02 0.05 0.31 -0.51 4.01 3.85 1urkA11 GLY 118 HA3 -0.02 0.24 0.86 -0.51 4.01 4.57 1urkA11 LEU 119 H -0.03 0.04 -0.05 -0.55 8.37 7.78 1urkA11 LEU 119 HA -0.02 0.18 0.69 -0.75 4.35 4.44 1urkA11 LEU 119 HB2 -0.02 0.02 0.11 -0.04 1.64 1.72 1urkA11 LEU 119 HB3 -0.02 0.03 -0.22 -0.04 1.64 1.39 1urkA11 LEU 119 HG -0.02 0.02 -0.07 -0.04 1.64 1.52 1urkA11 LEU 119 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 1urkA11 LEU 119 HD23 -0.03 0.02 -0.47 -0.04 0.89 0.37 1urkA11 LYS 120 H -0.04 -0.07 0.01 -0.55 8.42 7.77 1urkA11 LYS 120 HA -0.04 0.26 0.71 -0.75 4.32 4.49 1urkA11 LYS 120 HB2 -0.07 0.09 -0.13 -0.04 1.87 1.72 1urkA11 LYS 120 HB3 -0.04 0.11 -0.12 -0.04 1.79 1.69 1urkA11 LYS 120 HG2 -0.04 0.04 -0.12 -0.04 1.46 1.30 1urkA11 LYS 120 HG3 -0.05 -0.21 0.10 -0.04 1.46 1.26 1urkA11 LYS 120 HD2 -0.08 -0.02 -0.12 -0.04 1.69 1.43 1urkA11 LYS 120 HD3 -0.07 0.07 -0.10 -0.04 1.68 1.54 1urkA11 LYS 120 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.89 1urkA11 LYS 120 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1urkA11 PRO 121 HA -0.05 -0.02 -0.07 -0.51 4.44 3.78 1urkA11 PRO 121 HB2 -0.11 0.04 0.00 -0.04 2.28 2.18 1urkA11 PRO 121 HB3 -0.01 0.12 -0.21 -0.04 2.02 1.88 1urkA11 PRO 121 HG2 -0.01 0.07 -0.25 -0.04 2.03 1.80 1urkA11 PRO 121 HG3 -0.02 -0.02 -0.07 -0.04 2.03 1.87 1urkA11 PRO 121 HD2 -0.06 0.20 0.07 -0.04 3.68 3.85 1urkA11 PRO 121 HD3 -0.04 0.16 -0.01 -0.04 3.65 3.73 1urkA11 LEU 122 H -0.07 0.31 0.31 -0.55 8.37 8.37 1urkA11 LEU 122 HA -0.19 0.09 0.71 -0.75 4.35 4.21 1urkA11 LEU 122 HB2 -0.06 -0.01 0.17 -0.04 1.64 1.70 1urkA11 LEU 122 HB3 -0.05 -0.00 -0.04 -0.04 1.64 1.50 1urkA11 LEU 122 HG -0.07 -0.02 0.02 -0.04 1.64 1.54 1urkA11 LEU 122 HD13 -0.11 -0.07 0.06 -0.04 0.93 0.77 1urkA11 LEU 122 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.70 1urkA11 VAL 123 H -0.20 0.12 0.12 -0.55 8.24 7.72 1urkA11 VAL 123 HA 0.26 0.30 0.39 -0.75 4.13 4.33 1urkA11 VAL 123 HB -0.09 0.01 -0.15 -0.04 2.12 1.85 1urkA11 VAL 123 HG13 -0.41 -0.00 -0.02 -0.04 0.97 0.49 1urkA11 VAL 123 HG23 -0.43 -0.01 0.02 -0.04 0.95 0.49 1urkA11 GLN 124 H 0.22 0.41 0.41 -0.55 8.47 8.96 1urkA11 GLN 124 HA 0.08 0.20 0.95 -0.75 4.36 4.84 1urkA11 GLN 124 HB2 0.07 0.04 0.20 -0.04 2.15 2.42 1urkA11 GLN 124 HB3 0.06 -0.19 -0.02 -0.04 2.02 1.84 1urkA11 GLN 124 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 1urkA11 GLN 124 HG3 0.02 0.10 -0.02 -0.04 2.39 2.45 1urkA11 GLN 124 HE21 -0.01 0.08 -0.04 -0.04 6.97 6.96 1urkA11 GLN 124 HE22 0.02 -0.21 -1.02 -0.04 7.69 6.44 1urkA11 GLU 125 H 0.13 0.16 0.04 -0.55 8.60 8.38 1urkA11 GLU 125 HA 0.23 0.18 0.03 -0.75 4.29 3.98 1urkA11 GLU 125 HB2 0.07 -0.10 0.10 -0.04 2.09 2.11 1urkA11 GLU 125 HB3 0.06 0.05 -0.16 -0.04 1.99 1.91 1urkA11 GLU 125 HG2 0.24 0.06 -0.14 -0.04 2.34 2.46 1urkA11 GLU 125 HG3 0.10 -0.07 0.05 -0.04 2.34 2.38 1urkA11 CYS 126 H 0.10 0.11 0.46 -0.55 8.50 8.63 1urkA11 CYS 126 HA 0.04 -0.37 0.20 -0.75 4.58 3.70 1urkA11 CYS 126 HB2 -0.01 -0.04 -0.02 -0.04 2.97 2.86 1urkA11 CYS 126 HB3 -0.00 0.24 -0.10 -0.04 2.97 3.07 1urkA11 MET 127 H 0.04 -0.09 -0.30 -0.55 8.47 7.57 1urkA11 MET 127 HA 0.06 -0.03 0.36 -0.75 4.52 4.15 1urkA11 MET 127 HB2 0.04 0.02 0.19 -0.04 2.15 2.35 1urkA11 MET 127 HB3 0.06 -0.06 0.06 -0.04 2.03 2.04 1urkA11 MET 127 HG2 0.04 0.09 0.10 -0.04 2.63 2.82 1urkA11 MET 127 HG3 0.03 -0.01 0.13 -0.04 2.56 2.67 1urkA11 MET 127 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10 1urkA11 VAL 128 H 0.11 0.11 0.15 -0.55 8.24 8.06 1urkA11 VAL 128 HA 0.10 0.17 0.89 -0.75 4.13 4.53 1urkA11 VAL 128 HB 0.05 0.12 -0.02 -0.04 2.12 2.23 1urkA11 VAL 128 HG13 0.12 0.01 0.11 -0.04 0.97 1.16 1urkA11 VAL 128 HG23 0.21 -0.05 0.13 -0.04 0.95 1.20 1urkA11 HIS 129 H 0.19 0.13 -0.16 -0.55 8.41 8.03 1urkA11 HIS 129 HA 0.09 0.19 0.86 -0.75 4.63 5.01 1urkA11 HIS 129 HB2 0.11 -0.00 -0.03 -0.04 3.26 3.30 1urkA11 HIS 129 HB3 0.05 0.00 -0.03 -0.04 3.20 3.18 1urkA11 HIS 129 HD2 0.01 0.13 0.06 -0.04 6.97 7.12 1urkA11 HIS 129 HE1 0.01 0.00 0.02 -0.04 7.75 7.73 1urkA11 ASP 130 H -0.95 0.07 0.06 -0.55 8.40 7.04 1urkA11 ASP 130 HA -0.22 -0.09 0.39 -0.75 4.63 3.96 1urkA11 ASP 130 HB2 0.00 -0.02 -0.45 -0.04 2.71 2.20 1urkA11 ASP 130 HB3 -0.02 0.08 0.14 -0.04 2.70 2.86 1urkA11 CYS 131 H -0.12 0.02 0.08 -0.55 8.50 7.93 1urkA11 CYS 131 HA -0.04 0.14 0.46 -0.75 4.58 4.39 1urkA11 CYS 131 HB2 -0.03 -0.07 0.16 -0.04 2.97 2.99 1urkA11 CYS 131 HB3 -0.03 0.19 -0.08 -0.04 2.97 3.01 1urkA11 ALA 132 H -0.06 0.02 -0.02 -0.55 8.40 7.80 1urkA11 ALA 132 HA -0.03 0.24 0.64 -0.75 4.34 4.44 1urkA11 ALA 132 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1urkA11 ASP 133 H -0.02 0.10 -0.15 -0.55 8.40 7.78 1urkA11 ASP 133 HA -0.02 0.26 0.82 -0.75 4.63 4.94 1urkA11 ASP 133 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 1urkA11 ASP 133 HB3 -0.02 -0.00 -0.10 -0.04 2.70 2.54 1urkA11 GLY 134 H -0.01 0.10 0.09 -0.55 8.43 8.07 1urkA11 GLY 134 HA2 -0.01 0.09 0.37 -0.51 4.01 3.95 1urkA11 GLY 134 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.82 1urkA11 LYS 135 H -0.01 0.00 -0.15 -0.55 8.42 7.71 1urkA11 LYS 135 HA -0.00 0.21 0.43 -0.75 4.32 4.20 1urkA11 LYS 135 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.81 1urkA11 LYS 135 HB3 -0.00 0.05 0.02 -0.04 1.79 1.81 1urkA11 LYS 135 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.47 1urkA11 LYS 135 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.33 1urkA11 LYS 135 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1urkA11 LYS 135 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1urkA11 LYS 135 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1urkA11 LYS 135 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95