============================================================================= 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 13.151 30.974 12.674 -99.200 -91.000 PHE 20 1.000 16.332 24.409 4.565 -99.200 -91.000 HIS 24 0.900 12.077 25.605 -1.482 -99.200 -91.000 TRP 25 1.040 6.061 21.918 3.743 -99.200 -91.000 TRP6 25 1.020 7.148 23.393 5.285 -99.200 -91.000 PHE 32 1.000 -6.276 17.342 -4.214 -99.200 -91.000 HIS 36 0.900 4.941 20.729 -10.549 -99.200 -91.000 TYR 46 0.840 3.293 -4.981 -6.951 -99.200 -91.000 HIS 51 0.900 10.086 -0.192 -15.089 -99.200 -91.000 PHE 52 1.000 4.626 -0.669 -17.471 -99.200 -91.000 TYR 53 0.840 4.261 0.269 -9.070 -99.200 -91.000 TRP 69 1.040 12.994 7.966 -8.776 -99.200 -91.000 TRP6 69 1.020 13.970 5.788 -8.543 -99.200 -91.000 TYR 79 0.840 19.167 2.017 -13.727 -99.200 -91.000 HIS 80 0.900 20.912 10.198 -11.833 -99.200 -91.000 HIS 82 0.900 18.465 15.342 -14.293 -99.200 -91.000 HIS 94 0.900 9.184 9.701 -10.469 -99.200 -91.000 TYR 96 0.840 4.061 6.736 -7.821 -99.200 -91.000 TRP 107 1.040 15.111 -1.640 -7.866 -99.200 -91.000 TRP6 107 1.020 16.067 0.444 -8.567 -99.200 -91.000 TYR 109 0.840 19.567 4.142 -6.924 -99.200 -91.000 HIS 124 0.900 -1.024 -9.087 -0.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1urkA3 GLN 6 HA -0.01 -0.06 0.15 -0.75 4.36 3.68 1urkA3 GLN 6 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 1urkA3 GLN 6 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 1urkA3 GLN 6 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 1urkA3 GLN 6 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1urkA3 GLN 6 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1urkA3 GLN 6 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 1urkA3 VAL 7 H -0.02 0.12 -0.04 -0.55 8.24 7.76 1urkA3 VAL 7 HA -0.02 0.15 0.76 -0.75 4.13 4.27 1urkA3 VAL 7 HB -0.03 0.09 -0.09 -0.04 2.12 2.05 1urkA3 VAL 7 HG13 -0.03 0.01 0.01 -0.04 0.97 0.91 1urkA3 VAL 7 HG23 -0.03 -0.03 0.12 -0.04 0.95 0.97 1urkA3 PRO 8 HA -0.01 0.11 0.46 -0.51 4.44 4.48 1urkA3 PRO 8 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1urkA3 PRO 8 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1urkA3 PRO 8 HG2 -0.01 0.06 -0.09 -0.04 2.03 1.95 1urkA3 PRO 8 HG3 -0.01 0.04 -0.03 -0.04 2.03 1.99 1urkA3 PRO 8 HD2 -0.01 0.25 -0.28 -0.04 3.68 3.59 1urkA3 PRO 8 HD3 -0.01 0.02 -0.18 -0.04 3.65 3.44 1urkA3 SER 9 H -0.01 0.06 -0.61 -0.55 8.46 7.35 1urkA3 SER 9 HA -0.00 0.10 0.42 -0.75 4.49 4.26 1urkA3 SER 9 HB2 -0.00 0.09 -0.25 -0.04 3.95 3.75 1urkA3 SER 9 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1urkA3 ASN 10 H -0.01 0.28 -0.20 -0.55 8.53 8.05 1urkA3 ASN 10 HA 0.01 0.13 0.63 -0.75 4.76 4.77 1urkA3 ASN 10 HB2 -0.01 0.07 -0.11 -0.04 2.88 2.80 1urkA3 ASN 10 HB3 -0.02 -0.03 0.10 -0.04 2.79 2.80 1urkA3 ASN 10 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.93 1urkA3 ASN 10 HD22 -0.02 0.04 0.04 -0.04 7.74 7.75 1urkA3 CYS 11 H 0.01 0.25 0.04 -0.55 8.50 8.25 1urkA3 CYS 11 HA -0.04 0.12 0.56 -0.75 4.58 4.47 1urkA3 CYS 11 HB2 -0.02 -0.05 -0.17 -0.04 2.97 2.68 1urkA3 CYS 11 HB3 -0.04 0.05 0.10 -0.04 2.97 3.05 1urkA3 ASP 12 H -0.05 0.15 0.15 -0.55 8.40 8.09 1urkA3 ASP 12 HA -0.28 0.17 0.92 -0.75 4.63 4.68 1urkA3 ASP 12 HB2 -0.05 -0.04 0.08 -0.04 2.71 2.66 1urkA3 ASP 12 HB3 -0.08 -0.03 0.00 -0.04 2.70 2.55 1urkA3 CYS 13 H -0.16 0.02 0.06 -0.55 8.50 7.87 1urkA3 CYS 13 HA 0.05 0.04 -0.27 -0.75 4.58 3.64 1urkA3 CYS 13 HB2 0.03 0.20 -0.01 -0.04 2.97 3.15 1urkA3 CYS 13 HB3 0.09 0.05 -0.01 -0.04 2.97 3.05 1urkA3 LEU 14 H 0.03 0.55 0.21 -0.55 8.37 8.62 1urkA3 LEU 14 HA 0.01 0.16 0.82 -0.75 4.35 4.58 1urkA3 LEU 14 HB2 -0.03 -0.21 0.22 -0.04 1.64 1.58 1urkA3 LEU 14 HB3 0.02 0.04 -0.11 -0.04 1.64 1.55 1urkA3 LEU 14 HG 0.02 0.41 -0.09 -0.04 1.64 1.94 1urkA3 LEU 14 HD13 -0.12 -0.03 -0.12 -0.04 0.93 0.61 1urkA3 LEU 14 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.79 1urkA3 ASN 15 H -0.10 0.15 0.19 -0.55 8.53 8.22 1urkA3 ASN 15 HA -0.23 0.00 0.36 -0.75 4.76 4.14 1urkA3 ASN 15 HB2 -0.70 0.36 -0.13 -0.04 2.88 2.36 1urkA3 ASN 15 HB3 -1.46 -0.03 0.22 -0.04 2.79 1.47 1urkA3 ASN 15 HD21 -0.20 0.04 -0.24 -0.04 7.03 6.59 1urkA3 ASN 15 HD22 -0.43 0.01 -0.16 -0.04 7.74 7.12 1urkA3 GLY 16 H -0.02 -0.02 -0.32 -0.55 8.43 7.52 1urkA3 GLY 16 HA2 0.06 -0.01 0.21 -0.51 4.01 3.75 1urkA3 GLY 16 HA3 0.17 0.16 0.77 -0.51 4.01 4.59 1urkA3 GLY 17 H 0.07 -0.07 -0.37 -0.55 8.43 7.50 1urkA3 GLY 17 HA2 0.14 0.02 0.33 -0.51 4.01 3.99 1urkA3 GLY 17 HA3 0.09 0.04 0.04 -0.51 4.01 3.67 1urkA3 THR 18 H 0.05 0.36 0.04 -0.55 8.28 8.18 1urkA3 THR 18 HA -0.01 0.10 0.67 -0.75 4.39 4.41 1urkA3 THR 18 HB 0.01 0.04 0.16 -0.04 4.32 4.49 1urkA3 THR 18 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.00 1urkA3 CYS 19 H -0.06 0.15 0.17 -0.55 8.50 8.22 1urkA3 CYS 19 HA -0.14 0.05 0.78 -0.75 4.58 4.52 1urkA3 CYS 19 HB2 -0.06 0.02 0.10 -0.04 2.97 2.99 1urkA3 CYS 19 HB3 -0.10 0.02 0.02 -0.04 2.97 2.88 1urkA3 VAL 20 H -0.40 0.16 0.11 -0.55 8.24 7.57 1urkA3 VAL 20 HA -0.32 0.21 0.83 -0.75 4.13 4.10 1urkA3 VAL 20 HB -0.72 -0.10 0.08 -0.04 2.12 1.34 1urkA3 VAL 20 HG13 -0.25 0.03 -0.32 -0.04 0.97 0.39 1urkA3 VAL 20 HG23 -2.53 0.10 -0.05 -0.04 0.95 -1.57 1urkA3 SER 21 H -0.50 0.15 -0.00 -0.55 8.46 7.56 1urkA3 SER 21 HA -0.31 -0.02 0.45 -0.75 4.49 3.87 1urkA3 SER 21 HB2 -0.07 0.06 0.08 -0.04 3.95 3.98 1urkA3 SER 21 HB3 -0.12 0.12 0.21 -0.04 3.93 4.10 1urkA3 ASN 22 H 0.05 0.03 -0.05 -0.55 8.53 8.02 1urkA3 ASN 22 HA 0.05 0.10 0.35 -0.75 4.76 4.51 1urkA3 ASN 22 HB2 0.45 0.04 0.09 -0.04 2.88 3.42 1urkA3 ASN 22 HB3 0.18 -0.08 0.08 -0.04 2.79 2.93 1urkA3 ASN 22 HD21 0.14 0.15 0.04 -0.04 7.03 7.31 1urkA3 ASN 22 HD22 0.17 -0.03 -0.03 -0.04 7.74 7.81 1urkA3 LYS 23 H 0.00 -0.15 0.15 -0.55 8.42 7.86 1urkA3 LYS 23 HA 0.01 0.16 0.44 -0.75 4.32 4.17 1urkA3 LYS 23 HB2 -0.19 0.17 -0.41 -0.04 1.87 1.39 1urkA3 LYS 23 HB3 -0.60 -0.04 -0.07 -0.04 1.79 1.04 1urkA3 LYS 23 HG2 -0.09 -0.05 0.01 -0.04 1.46 1.29 1urkA3 LYS 23 HG3 -0.04 0.03 0.17 -0.04 1.46 1.58 1urkA3 LYS 23 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 1urkA3 LYS 23 HD3 -0.10 0.07 -0.00 -0.04 1.68 1.60 1urkA3 LYS 23 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1urkA3 LYS 23 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1urkA3 TYR 24 H -0.07 0.02 0.13 -0.55 8.29 7.82 1urkA3 TYR 24 HA 0.08 0.22 0.70 -0.75 4.56 4.81 1urkA3 TYR 24 HB2 0.09 -0.02 0.16 -0.04 3.06 3.25 1urkA3 TYR 24 HB3 0.07 0.06 0.22 -0.04 2.98 3.29 1urkA3 TYR 24 HD2 0.05 0.05 -0.03 -0.04 7.15 7.18 1urkA3 TYR 24 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 1urkA3 PHE 25 H 0.26 0.13 -0.70 -0.55 8.34 7.47 1urkA3 PHE 25 HA 0.08 0.23 0.65 -0.75 4.62 4.83 1urkA3 PHE 25 HB2 0.09 0.10 -0.12 -0.04 3.15 3.17 1urkA3 PHE 25 HB3 0.10 -0.14 -0.16 -0.04 3.06 2.82 1urkA3 PHE 25 HD2 0.06 -0.05 -0.26 -0.04 7.28 7.00 1urkA3 PHE 25 HE2 0.04 0.23 -0.18 -0.04 7.38 7.43 1urkA3 PHE 25 HZ 0.01 0.04 -0.00 -0.04 7.32 7.33 1urkA3 SER 26 H 0.11 0.19 -0.06 -0.55 8.46 8.15 1urkA3 SER 26 HA 0.01 0.06 0.38 -0.75 4.49 4.18 1urkA3 SER 26 HB2 -0.29 0.06 0.43 -0.04 3.95 4.10 1urkA3 SER 26 HB3 -0.09 -0.01 0.06 -0.04 3.93 3.85 1urkA3 ASN 27 H 0.07 0.43 -0.31 -0.55 8.53 8.17 1urkA3 ASN 27 HA 0.22 0.16 0.57 -0.75 4.76 4.95 1urkA3 ASN 27 HB2 0.10 0.08 -0.11 -0.04 2.88 2.91 1urkA3 ASN 27 HB3 0.17 -0.03 0.05 -0.04 2.79 2.93 1urkA3 ASN 27 HD21 -0.12 -0.01 -0.13 -0.04 7.03 6.73 1urkA3 ASN 27 HD22 0.13 0.05 -0.06 -0.04 7.74 7.82 1urkA3 ILE 28 H 0.39 0.09 -0.17 -0.55 8.25 8.02 1urkA3 ILE 28 HA -0.09 0.21 0.78 -0.75 4.18 4.32 1urkA3 ILE 28 HB 0.13 -0.10 -0.08 -0.04 1.89 1.80 1urkA3 ILE 28 HG12 -2.86 0.07 -0.03 -0.04 1.49 -1.38 1urkA3 ILE 28 HG13 -0.62 -0.02 -0.04 -0.04 1.21 0.49 1urkA3 ILE 28 HG23 0.23 0.03 -0.16 -0.04 0.93 0.99 1urkA3 ILE 28 HD13 -0.28 0.02 0.03 -0.04 0.88 0.61 1urkA3 HIS 29 H -0.38 0.22 0.06 -0.55 8.41 7.76 1urkA3 HIS 29 HA -0.19 0.06 0.51 -0.75 4.63 4.26 1urkA3 HIS 29 HB2 -0.08 -0.00 -0.02 -0.04 3.26 3.12 1urkA3 HIS 29 HB3 -0.06 0.16 0.00 -0.04 3.20 3.25 1urkA3 HIS 29 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.91 1urkA3 HIS 29 HE1 0.13 0.11 -0.01 -0.04 7.75 7.94 1urkA3 TRP 30 H -0.57 0.22 0.00 -0.55 7.97 7.07 1urkA3 TRP 30 HA -0.05 0.12 0.91 -0.75 4.62 4.85 1urkA3 TRP 30 HB2 -0.07 0.06 0.07 -0.04 3.23 3.25 1urkA3 TRP 30 HB3 -0.13 -0.07 -0.13 -0.04 3.23 2.86 1urkA3 TRP 30 HD1 -0.03 0.44 -0.14 -0.04 7.22 7.45 1urkA3 TRP 30 HE1 -0.03 0.02 -0.05 -0.04 10.20 10.10 1urkA3 TRP 30 HE3 -0.16 -0.07 -0.16 -0.04 7.59 7.16 1urkA3 TRP 30 HZ2 -0.03 0.05 -0.04 -0.04 7.44 7.37 1urkA3 TRP 30 HZ3 -0.11 -0.13 -0.05 -0.04 7.13 6.80 1urkA3 TRP 30 HH2 -0.05 0.01 -0.05 -0.04 7.19 7.06 1urkA3 CYS 31 H 0.08 0.06 0.10 -0.55 8.50 8.19 1urkA3 CYS 31 HA -0.09 0.11 0.46 -0.75 4.58 4.31 1urkA3 CYS 31 HB2 -0.00 0.40 -0.08 -0.04 2.97 3.25 1urkA3 CYS 31 HB3 -0.00 -0.14 -0.00 -0.04 2.97 2.79 1urkA3 ASN 32 H 0.02 0.38 0.10 -0.55 8.53 8.49 1urkA3 ASN 32 HA 0.16 0.13 0.71 -0.75 4.76 5.01 1urkA3 ASN 32 HB2 0.07 0.05 -0.20 -0.04 2.88 2.76 1urkA3 ASN 32 HB3 0.04 -0.07 0.21 -0.04 2.79 2.93 1urkA3 ASN 32 HD21 0.07 -0.04 -0.07 -0.04 7.03 6.95 1urkA3 ASN 32 HD22 0.06 -0.02 -0.11 -0.04 7.74 7.64 1urkA3 CYS 33 H 0.10 0.12 -0.02 -0.55 8.50 8.14 1urkA3 CYS 33 HA 0.12 0.17 0.80 -0.75 4.58 4.92 1urkA3 CYS 33 HB2 0.42 0.13 0.02 -0.04 2.97 3.49 1urkA3 CYS 33 HB3 0.17 -0.07 0.02 -0.04 2.97 3.05 1urkA3 PRO 34 HA -0.12 0.05 0.36 -0.51 4.44 4.22 1urkA3 PRO 34 HB2 -0.89 -0.06 0.01 -0.04 2.28 1.30 1urkA3 PRO 34 HB3 -0.32 0.01 0.14 -0.04 2.02 1.81 1urkA3 PRO 34 HG2 -0.55 0.09 0.06 -0.04 2.03 1.60 1urkA3 PRO 34 HG3 -0.17 0.06 0.10 -0.04 2.03 1.98 1urkA3 PRO 34 HD2 0.13 0.15 0.08 -0.04 3.68 4.00 1urkA3 PRO 34 HD3 0.04 0.26 0.24 -0.04 3.65 4.15 1urkA3 LYS 35 H -0.10 0.11 0.19 -0.55 8.42 8.06 1urkA3 LYS 35 HA -0.01 0.16 0.50 -0.75 4.32 4.23 1urkA3 LYS 35 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1urkA3 LYS 35 HB3 -0.02 -0.00 0.15 -0.04 1.79 1.87 1urkA3 LYS 35 HG2 -0.06 -0.03 0.10 -0.04 1.46 1.43 1urkA3 LYS 35 HG3 -0.07 0.01 -0.06 -0.04 1.46 1.29 1urkA3 LYS 35 HD2 -0.02 0.03 -0.11 -0.04 1.69 1.56 1urkA3 LYS 35 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1urkA3 LYS 35 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1urkA3 LYS 35 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1urkA3 LYS 36 H -0.23 -0.03 -0.26 -0.55 8.42 7.35 1urkA3 LYS 36 HA 0.00 0.11 0.37 -0.75 4.32 4.05 1urkA3 LYS 36 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1urkA3 LYS 36 HB3 -0.09 -0.03 0.07 -0.04 1.79 1.70 1urkA3 LYS 36 HG2 -0.41 -0.10 0.02 -0.04 1.46 0.93 1urkA3 LYS 36 HG3 -1.07 0.05 -0.15 -0.04 1.46 0.25 1urkA3 LYS 36 HD2 -0.92 0.05 -0.04 -0.04 1.69 0.74 1urkA3 LYS 36 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 1urkA3 LYS 36 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1urkA3 LYS 36 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.81 1urkA3 PHE 37 H -0.08 0.32 -0.68 -0.55 8.34 7.35 1urkA3 PHE 37 HA 0.02 0.42 0.93 -0.75 4.62 5.24 1urkA3 PHE 37 HB2 0.03 0.07 -0.05 -0.04 3.15 3.15 1urkA3 PHE 37 HB3 0.02 -0.00 0.01 -0.04 3.06 3.04 1urkA3 PHE 37 HD2 0.02 0.09 -0.34 -0.04 7.28 7.01 1urkA3 PHE 37 HE2 0.01 0.00 -0.06 -0.04 7.38 7.30 1urkA3 PHE 37 HZ 0.01 -0.05 0.04 -0.04 7.32 7.28 1urkA3 GLY 38 H 0.14 0.08 0.24 -0.55 8.43 8.34 1urkA3 GLY 38 HA2 0.10 0.04 0.36 -0.51 4.01 4.00 1urkA3 GLY 38 HA3 0.09 0.11 0.33 -0.51 4.01 4.03 1urkA3 GLY 39 H -0.02 0.16 0.02 -0.55 8.43 8.04 1urkA3 GLY 39 HA2 -0.13 0.05 0.34 -0.51 4.01 3.76 1urkA3 GLY 39 HA3 -0.04 0.22 0.62 -0.51 4.01 4.30 1urkA3 GLN 40 H -0.09 0.15 0.09 -0.55 8.47 8.08 1urkA3 GLN 40 HA 0.08 0.08 0.40 -0.75 4.36 4.18 1urkA3 GLN 40 HB2 -0.01 0.02 -0.21 -0.04 2.15 1.90 1urkA3 GLN 40 HB3 0.07 0.07 0.08 -0.04 2.02 2.21 1urkA3 GLN 40 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1urkA3 GLN 40 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.37 1urkA3 GLN 40 HE21 -0.12 0.05 -0.03 -0.04 6.97 6.84 1urkA3 GLN 40 HE22 -0.12 0.01 -0.02 -0.04 7.69 7.52 1urkA3 HIS 41 H 0.14 0.16 0.19 -0.55 8.41 8.36 1urkA3 HIS 41 HA 0.02 0.07 0.79 -0.75 4.63 4.76 1urkA3 HIS 41 HB2 -0.01 0.04 0.11 -0.04 3.26 3.37 1urkA3 HIS 41 HB3 -0.00 -0.01 0.11 -0.04 3.20 3.26 1urkA3 HIS 41 HD2 0.02 -0.12 -0.41 -0.04 6.97 6.42 1urkA3 HIS 41 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 1urkA3 CYS 42 H 0.08 0.15 -0.83 -0.55 8.50 7.34 1urkA3 CYS 42 HA 0.08 -0.17 0.02 -0.75 4.58 3.76 1urkA3 CYS 42 HB2 0.09 -0.07 -0.21 -0.04 2.97 2.74 1urkA3 CYS 42 HB3 0.10 -0.03 0.24 -0.04 2.97 3.24 1urkA3 GLU 43 H 0.01 0.34 -0.18 -0.55 8.60 8.22 1urkA3 GLU 43 HA -0.11 0.15 0.82 -0.75 4.29 4.39 1urkA3 GLU 43 HB2 -0.06 -0.03 0.16 -0.04 2.09 2.12 1urkA3 GLU 43 HB3 -0.02 0.02 -0.13 -0.04 1.99 1.82 1urkA3 GLU 43 HG2 -0.01 0.12 -0.05 -0.04 2.34 2.36 1urkA3 GLU 43 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.27 1urkA3 ILE 44 H 0.01 -0.04 0.11 -0.55 8.25 7.78 1urkA3 ILE 44 HA -0.02 0.12 0.73 -0.75 4.18 4.26 1urkA3 ILE 44 HB 0.03 -0.12 -0.30 -0.04 1.89 1.46 1urkA3 ILE 44 HG12 -0.03 0.20 -0.19 -0.04 1.49 1.43 1urkA3 ILE 44 HG13 -0.02 -0.03 -0.35 -0.04 1.21 0.77 1urkA3 ILE 44 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1urkA3 ILE 44 HD13 -0.05 -0.04 -0.14 -0.04 0.88 0.61 1urkA3 ASP 45 H 0.04 0.13 0.05 -0.55 8.40 8.07 1urkA3 ASP 45 HA 0.20 0.40 0.88 -0.75 4.63 5.36 1urkA3 ASP 45 HB2 0.05 -0.09 0.13 -0.04 2.71 2.76 1urkA3 ASP 45 HB3 0.07 -0.02 0.21 -0.04 2.70 2.92 1urkA3 LYS 46 H 0.14 0.39 -0.08 -0.55 8.42 8.32 1urkA3 LYS 46 HA 0.09 -0.07 0.24 -0.75 4.32 3.82 1urkA3 LYS 46 HB2 0.08 0.14 -0.00 -0.04 1.87 2.05 1urkA3 LYS 46 HB3 0.07 -0.00 -0.02 -0.04 1.79 1.80 1urkA3 LYS 46 HG2 0.12 -0.07 -0.09 -0.04 1.46 1.38 1urkA3 LYS 46 HG3 0.11 -0.01 -0.33 -0.04 1.46 1.18 1urkA3 LYS 46 HD2 0.09 0.25 0.02 -0.04 1.69 2.01 1urkA3 LYS 46 HD3 0.11 -0.06 0.00 -0.04 1.68 1.69 1urkA3 LYS 46 HE2 0.20 -0.07 -0.03 -0.04 2.99 3.05 1urkA3 LYS 46 HE3 0.12 -0.03 0.04 -0.04 2.99 3.07 1urkA3 SER 47 H 0.07 0.09 0.06 -0.55 8.46 8.13 1urkA3 SER 47 HA 0.04 0.14 0.69 -0.75 4.49 4.61 1urkA3 SER 47 HB2 0.05 0.16 -0.13 -0.04 3.95 3.98 1urkA3 SER 47 HB3 0.05 0.03 0.12 -0.04 3.93 4.09 1urkA3 LYS 48 H 0.03 0.20 0.18 -0.55 8.42 8.28 1urkA3 LYS 48 HA 0.03 0.20 0.95 -0.75 4.32 4.74 1urkA3 LYS 48 HB2 0.02 0.01 -0.08 -0.04 1.87 1.79 1urkA3 LYS 48 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 1urkA3 LYS 48 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 1urkA3 LYS 48 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1urkA3 LYS 48 HD2 0.01 0.08 0.04 -0.04 1.69 1.78 1urkA3 LYS 48 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1urkA3 LYS 48 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1urkA3 LYS 48 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1urkA3 THR 49 H 0.02 0.29 0.18 -0.55 8.28 8.23 1urkA3 THR 49 HA 0.04 0.02 0.33 -0.75 4.39 4.03 1urkA3 THR 49 HB 0.05 0.16 0.22 -0.04 4.32 4.70 1urkA3 THR 49 HG23 0.05 -0.03 -0.50 -0.04 1.22 0.70 1urkA3 CYS 50 H 0.05 0.27 0.12 -0.55 8.50 8.40 1urkA3 CYS 50 HA 0.02 0.07 0.81 -0.75 4.58 4.73 1urkA3 CYS 50 HB2 0.08 0.18 -0.05 -0.04 2.97 3.14 1urkA3 CYS 50 HB3 0.05 0.04 -0.10 -0.04 2.97 2.93 1urkA3 TYR 51 H 0.19 0.14 0.15 -0.55 8.29 8.21 1urkA3 TYR 51 HA -0.00 0.09 0.50 -0.75 4.56 4.40 1urkA3 TYR 51 HB2 0.00 -0.01 0.05 -0.04 3.06 3.07 1urkA3 TYR 51 HB3 -0.33 -0.07 0.09 -0.04 2.98 2.63 1urkA3 TYR 51 HD2 -0.10 -0.08 -0.03 -0.04 7.15 6.90 1urkA3 TYR 51 HE2 -0.08 0.11 -0.18 -0.04 6.85 6.66 1urkA3 GLU 52 H -0.12 0.15 0.01 -0.55 8.60 8.10 1urkA3 GLU 52 HA -0.28 0.11 0.84 -0.75 4.29 4.20 1urkA3 GLU 52 HB2 -0.10 0.04 0.16 -0.04 2.09 2.14 1urkA3 GLU 52 HB3 -0.13 0.05 0.23 -0.04 1.99 2.10 1urkA3 GLU 52 HG2 -0.06 0.08 -0.02 -0.04 2.34 2.30 1urkA3 GLU 52 HG3 -0.05 -0.06 -0.25 -0.04 2.34 1.93 1urkA3 GLY 53 H -2.39 0.03 -0.51 -0.55 8.43 5.02 1urkA3 GLY 53 HA2 -0.88 -0.03 0.30 -0.51 4.01 2.89 1urkA3 GLY 53 HA3 -0.40 0.08 0.29 -0.51 4.01 3.47 1urkA3 ASN 54 H 0.09 0.30 0.20 -0.55 8.53 8.57 1urkA3 ASN 54 HA 0.10 -0.10 0.24 -0.75 4.76 4.25 1urkA3 ASN 54 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 1urkA3 ASN 54 HB3 0.02 0.07 0.13 -0.04 2.79 2.97 1urkA3 ASN 54 HD21 -0.05 -0.03 0.10 -0.04 7.03 7.01 1urkA3 ASN 54 HD22 -0.03 -0.09 0.10 -0.04 7.74 7.69 1urkA3 GLY 55 H 0.20 -0.13 -0.04 -0.55 8.43 7.91 1urkA3 GLY 55 HA2 -0.09 0.32 0.83 -0.51 4.01 4.57 1urkA3 GLY 55 HA3 0.11 -0.12 0.12 -0.51 4.01 3.61 1urkA3 HIS 56 H 0.12 -0.03 0.01 -0.55 8.41 7.96 1urkA3 HIS 56 HA -0.22 -0.14 0.35 -0.75 4.63 3.87 1urkA3 HIS 56 HB2 -0.33 0.00 -0.37 -0.04 3.26 2.52 1urkA3 HIS 56 HB3 -0.92 0.10 0.44 -0.04 3.20 2.77 1urkA3 HIS 56 HD2 0.07 -0.02 -0.08 -0.04 6.97 6.90 1urkA3 HIS 56 HE1 -0.21 -0.15 -0.06 -0.04 7.75 7.29 1urkA3 PHE 57 H -1.40 0.48 -0.04 -0.55 8.34 6.83 1urkA3 PHE 57 HA -0.40 0.22 0.77 -0.75 4.62 4.46 1urkA3 PHE 57 HB2 -0.11 0.00 0.19 -0.04 3.15 3.19 1urkA3 PHE 57 HB3 -0.17 0.01 0.03 -0.04 3.06 2.90 1urkA3 PHE 57 HD2 0.05 -0.01 -0.15 -0.04 7.28 7.12 1urkA3 PHE 57 HE2 0.04 -0.03 -0.02 -0.04 7.38 7.33 1urkA3 PHE 57 HZ 0.02 -0.03 0.01 -0.04 7.32 7.29 1urkA3 TYR 58 H -0.45 -0.01 -0.69 -0.55 8.29 6.59 1urkA3 TYR 58 HA 0.16 0.08 0.22 -0.75 4.56 4.26 1urkA3 TYR 58 HB2 0.14 -0.22 0.08 -0.04 3.06 3.03 1urkA3 TYR 58 HB3 0.15 -0.03 -0.03 -0.04 2.98 3.03 1urkA3 TYR 58 HD2 0.04 -0.17 -0.44 -0.04 7.15 6.54 1urkA3 TYR 58 HE2 -0.23 -0.03 -0.21 -0.04 6.85 6.34 1urkA3 ARG 59 H 0.32 0.01 0.02 -0.55 8.46 8.26 1urkA3 ARG 59 HA 0.25 0.25 0.67 -0.75 4.34 4.75 1urkA3 ARG 59 HB2 0.14 -0.06 -0.05 -0.04 1.90 1.89 1urkA3 ARG 59 HB3 0.12 0.01 0.10 -0.04 1.80 1.99 1urkA3 ARG 59 HG2 0.08 -0.04 -0.07 -0.04 1.67 1.60 1urkA3 ARG 59 HG3 0.12 0.15 -0.11 -0.04 1.67 1.79 1urkA3 ARG 59 HD2 0.19 0.55 -0.36 -0.04 3.22 3.56 1urkA3 ARG 59 HD3 0.19 -0.20 -0.23 -0.04 3.22 2.94 1urkA3 GLY 60 H 0.25 -0.06 -0.16 -0.55 8.43 7.91 1urkA3 GLY 60 HA2 0.04 0.09 0.19 -0.51 4.01 3.82 1urkA3 GLY 60 HA3 -0.07 -0.13 0.16 -0.51 4.01 3.47 1urkA3 LYS 61 H -0.28 0.19 0.06 -0.55 8.42 7.84 1urkA3 LYS 61 HA -0.16 0.08 0.26 -0.75 4.32 3.75 1urkA3 LYS 61 HB2 -0.01 0.16 -0.42 -0.04 1.87 1.55 1urkA3 LYS 61 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.71 1urkA3 LYS 61 HG2 -0.01 -0.14 0.14 -0.04 1.46 1.41 1urkA3 LYS 61 HG3 -0.03 -0.01 0.13 -0.04 1.46 1.51 1urkA3 LYS 61 HD2 0.04 0.05 0.02 -0.04 1.69 1.76 1urkA3 LYS 61 HD3 0.08 -0.01 0.04 -0.04 1.68 1.74 1urkA3 LYS 61 HE2 0.18 -0.10 0.00 -0.04 2.99 3.03 1urkA3 LYS 61 HE3 0.11 0.26 0.17 -0.04 2.99 3.48 1urkA3 ALA 62 H -0.09 0.11 0.13 -0.55 8.40 8.00 1urkA3 ALA 62 HA -0.09 -0.04 0.38 -0.75 4.34 3.84 1urkA3 ALA 62 HB3 -0.18 0.11 0.16 -0.04 1.41 1.46 1urkA3 SER 63 H -0.09 0.00 0.04 -0.55 8.46 7.87 1urkA3 SER 63 HA -0.08 0.08 0.52 -0.75 4.49 4.26 1urkA3 SER 63 HB2 0.03 0.01 -0.03 -0.04 3.95 3.92 1urkA3 SER 63 HB3 0.04 0.19 0.25 -0.04 3.93 4.37 1urkA3 THR 64 H -0.04 -0.13 -0.21 -0.55 8.28 7.35 1urkA3 THR 64 HA -0.01 0.14 0.45 -0.75 4.39 4.20 1urkA3 THR 64 HB -0.02 -0.26 -0.43 -0.04 4.32 3.57 1urkA3 THR 64 HG23 -0.01 -0.03 -0.23 -0.04 1.22 0.90 1urkA3 ASP 65 H -0.00 0.13 0.17 -0.55 8.40 8.14 1urkA3 ASP 65 HA 0.04 0.23 0.38 -0.75 4.63 4.52 1urkA3 ASP 65 HB2 0.02 -0.14 0.19 -0.04 2.71 2.74 1urkA3 ASP 65 HB3 0.03 0.10 0.20 -0.04 2.70 2.99 1urkA3 THR 66 H 0.03 0.17 0.01 -0.55 8.28 7.94 1urkA3 THR 66 HA 0.01 0.11 0.64 -0.75 4.39 4.39 1urkA3 THR 66 HB 0.02 0.03 0.21 -0.04 4.32 4.54 1urkA3 THR 66 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.17 1urkA3 MET 67 H -0.00 -0.12 -0.79 -0.55 8.47 7.01 1urkA3 MET 67 HA -0.01 0.26 0.88 -0.75 4.52 4.91 1urkA3 MET 67 HB2 -0.01 -0.14 0.00 -0.04 2.15 1.97 1urkA3 MET 67 HB3 -0.01 0.02 -0.06 -0.04 2.03 1.94 1urkA3 MET 67 HG2 -0.01 0.02 0.00 -0.04 2.63 2.61 1urkA3 MET 67 HG3 -0.00 0.18 -0.11 -0.04 2.56 2.59 1urkA3 MET 67 HE3 0.00 -0.05 -0.18 -0.04 2.10 1.84 1urkA3 GLY 68 H -0.01 -0.08 -0.03 -0.55 8.43 7.76 1urkA3 GLY 68 HA2 -0.02 0.07 0.22 -0.51 4.01 3.77 1urkA3 GLY 68 HA3 -0.02 0.23 0.78 -0.51 4.01 4.50 1urkA3 ARG 69 H -0.01 -0.09 0.06 -0.55 8.46 7.87 1urkA3 ARG 69 HA -0.02 0.20 0.50 -0.75 4.34 4.27 1urkA3 ARG 69 HB2 -0.02 -0.11 0.10 -0.04 1.90 1.82 1urkA3 ARG 69 HB3 -0.03 0.08 0.12 -0.04 1.80 1.94 1urkA3 ARG 69 HG2 -0.02 0.10 0.01 -0.04 1.67 1.71 1urkA3 ARG 69 HG3 -0.02 -0.08 -0.00 -0.04 1.67 1.53 1urkA3 ARG 69 HD2 -0.01 -0.13 0.05 -0.04 3.22 3.09 1urkA3 ARG 69 HD3 -0.02 0.09 0.02 -0.04 3.22 3.26 1urkA3 PRO 70 HA -0.01 0.07 0.41 -0.51 4.44 4.40 1urkA3 PRO 70 HB2 -0.02 0.07 0.11 -0.04 2.28 2.39 1urkA3 PRO 70 HB3 -0.01 0.01 0.14 -0.04 2.02 2.11 1urkA3 PRO 70 HG2 -0.04 0.09 0.05 -0.04 2.03 2.09 1urkA3 PRO 70 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 1urkA3 PRO 70 HD2 -0.03 0.03 0.24 -0.04 3.68 3.88 1urkA3 PRO 70 HD3 -0.03 0.21 0.25 -0.04 3.65 4.05 1urkA3 CYS 71 H -0.03 -0.15 -0.59 -0.55 8.50 7.18 1urkA3 CYS 71 HA -0.05 -0.12 0.28 -0.75 4.58 3.93 1urkA3 CYS 71 HB2 -0.04 -0.06 -0.21 -0.04 2.97 2.62 1urkA3 CYS 71 HB3 -0.11 0.37 -0.08 -0.04 2.97 3.11 1urkA3 LEU 72 H -0.10 0.30 0.10 -0.55 8.37 8.12 1urkA3 LEU 72 HA -0.08 0.11 0.74 -0.75 4.35 4.36 1urkA3 LEU 72 HB2 -0.04 0.31 0.27 -0.04 1.64 2.14 1urkA3 LEU 72 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.59 1urkA3 LEU 72 HG -0.04 -0.24 0.11 -0.04 1.64 1.44 1urkA3 LEU 72 HD13 0.01 0.05 -0.13 -0.04 0.93 0.82 1urkA3 LEU 72 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1urkA3 PRO 73 HA -0.34 0.24 0.29 -0.51 4.44 4.12 1urkA3 PRO 73 HB2 -0.03 -0.20 0.05 -0.04 2.28 2.05 1urkA3 PRO 73 HB3 -0.02 -0.00 -0.18 -0.04 2.02 1.77 1urkA3 PRO 73 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 1urkA3 PRO 73 HG3 -0.04 0.09 0.00 -0.04 2.03 2.04 1urkA3 PRO 73 HD2 -0.06 -0.02 0.25 -0.04 3.68 3.81 1urkA3 PRO 73 HD3 -0.08 0.51 0.34 -0.04 3.65 4.38 1urkA3 TRP 74 H -0.80 0.35 0.28 -0.55 7.97 7.25 1urkA3 TRP 74 HA -0.01 0.00 0.39 -0.75 4.62 4.24 1urkA3 TRP 74 HB2 -0.20 0.30 0.10 -0.04 3.23 3.39 1urkA3 TRP 74 HB3 -0.08 -0.15 -0.17 -0.04 3.23 2.79 1urkA3 TRP 74 HD1 -0.79 -0.37 0.06 -0.04 7.22 6.08 1urkA3 TRP 74 HE1 0.00 0.07 -0.15 -0.04 10.20 10.09 1urkA3 TRP 74 HE3 -0.13 0.18 0.01 -0.04 7.59 7.60 1urkA3 TRP 74 HZ2 -0.10 0.21 0.07 -0.04 7.44 7.58 1urkA3 TRP 74 HZ3 0.19 0.01 0.03 -0.04 7.13 7.31 1urkA3 TRP 74 HH2 -0.39 0.15 0.16 -0.04 7.19 7.07 1urkA3 ASN 75 H 0.04 -0.20 -0.64 -0.55 8.53 7.19 1urkA3 ASN 75 HA -0.03 0.19 0.50 -0.75 4.76 4.67 1urkA3 ASN 75 HB2 0.00 -0.01 0.00 -0.04 2.88 2.84 1urkA3 ASN 75 HB3 0.01 -0.05 0.11 -0.04 2.79 2.83 1urkA3 ASN 75 HD21 0.02 0.01 -0.11 -0.04 7.03 6.91 1urkA3 ASN 75 HD22 0.05 -0.14 -0.17 -0.04 7.74 7.44 1urkA3 SER 76 H -0.01 0.19 -0.07 -0.55 8.46 8.03 1urkA3 SER 76 HA 0.01 -0.05 0.37 -0.75 4.49 4.06 1urkA3 SER 76 HB2 -0.03 0.23 0.12 -0.04 3.95 4.24 1urkA3 SER 76 HB3 0.00 -0.22 0.11 -0.04 3.93 3.78 1urkA3 ALA 77 H 0.02 0.08 0.21 -0.55 8.40 8.16 1urkA3 ALA 77 HA -0.01 0.14 0.36 -0.75 4.34 4.08 1urkA3 ALA 77 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1urkA3 THR 78 H 0.02 -0.08 -0.65 -0.55 8.28 7.03 1urkA3 THR 78 HA 0.03 0.05 0.38 -0.75 4.39 4.09 1urkA3 THR 78 HB 0.04 -0.05 0.10 -0.04 4.32 4.36 1urkA3 THR 78 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1urkA3 VAL 79 H 0.07 0.17 0.00 -0.55 8.24 7.93 1urkA3 VAL 79 HA 0.29 -0.07 0.42 -0.75 4.13 4.01 1urkA3 VAL 79 HB 0.22 -0.08 0.07 -0.04 2.12 2.28 1urkA3 VAL 79 HG13 0.03 0.03 -0.16 -0.04 0.97 0.84 1urkA3 VAL 79 HG23 0.21 0.02 -0.10 -0.04 0.95 1.04 1urkA3 LEU 80 H 0.02 0.47 -0.42 -0.55 8.37 7.89 1urkA3 LEU 80 HA -0.61 -0.04 0.16 -0.75 4.35 3.10 1urkA3 LEU 80 HB2 -0.07 -0.10 -0.10 -0.04 1.64 1.33 1urkA3 LEU 80 HB3 -0.17 -0.09 -0.08 -0.04 1.64 1.26 1urkA3 LEU 80 HG -0.06 0.26 0.09 -0.04 1.64 1.89 1urkA3 LEU 80 HD13 -0.06 -0.06 0.05 -0.04 0.93 0.82 1urkA3 LEU 80 HD23 -0.22 -0.05 -0.18 -0.04 0.89 0.40 1urkA3 GLN 81 H 0.00 0.29 -0.94 -0.55 8.47 7.28 1urkA3 GLN 81 HA 0.00 -0.04 0.59 -0.75 4.36 4.16 1urkA3 GLN 81 HB2 0.03 0.23 0.27 -0.04 2.15 2.64 1urkA3 GLN 81 HB3 0.06 -0.12 0.04 -0.04 2.02 1.96 1urkA3 GLN 81 HG2 0.03 -0.01 0.09 -0.04 2.40 2.46 1urkA3 GLN 81 HG3 0.02 -0.05 0.02 -0.04 2.39 2.34 1urkA3 GLN 81 HE21 0.03 -0.06 0.00 -0.04 6.97 6.90 1urkA3 GLN 81 HE22 0.03 -0.01 0.02 -0.04 7.69 7.68 1urkA3 GLN 82 H 0.18 0.20 0.10 -0.55 8.47 8.41 1urkA3 GLN 82 HA 0.17 -0.05 0.36 -0.75 4.36 4.09 1urkA3 GLN 82 HB2 0.57 0.11 0.08 -0.04 2.15 2.86 1urkA3 GLN 82 HB3 0.40 -0.21 0.16 -0.04 2.02 2.33 1urkA3 GLN 82 HG2 0.15 0.11 0.10 -0.04 2.40 2.72 1urkA3 GLN 82 HG3 0.26 -0.09 -0.01 -0.04 2.39 2.51 1urkA3 GLN 82 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 1urkA3 GLN 82 HE22 0.07 0.06 -0.03 -0.04 7.69 7.75 1urkA3 THR 83 H 0.43 -0.01 0.00 -0.55 8.28 8.16 1urkA3 THR 83 HA 0.14 0.17 0.56 -0.75 4.39 4.51 1urkA3 THR 83 HB 0.01 -0.04 0.17 -0.04 4.32 4.43 1urkA3 THR 83 HG23 -0.15 -0.01 0.05 -0.04 1.22 1.07 1urkA3 TYR 84 H -0.17 0.09 0.05 -0.55 8.29 7.70 1urkA3 TYR 84 HA -0.17 -0.17 0.35 -0.75 4.56 3.81 1urkA3 TYR 84 HB2 0.26 0.02 0.14 -0.04 3.06 3.44 1urkA3 TYR 84 HB3 -0.03 0.02 0.06 -0.04 2.98 2.99 1urkA3 TYR 84 HD2 0.37 -0.05 -0.01 -0.04 7.15 7.42 1urkA3 TYR 84 HE2 0.16 -0.00 -0.10 -0.04 6.85 6.86 1urkA3 HIS 85 H -0.43 -0.24 0.25 -0.55 8.41 7.45 1urkA3 HIS 85 HA 0.36 0.06 0.73 -0.75 4.63 5.03 1urkA3 HIS 85 HB2 0.13 -0.03 -0.68 -0.04 3.26 2.64 1urkA3 HIS 85 HB3 0.11 0.20 -0.55 -0.04 3.20 2.93 1urkA3 HIS 85 HD2 0.10 -0.09 -1.25 -0.04 6.97 5.69 1urkA3 HIS 85 HE1 0.12 -0.07 -0.08 -0.04 7.75 7.68 1urkA3 ALA 86 H -0.15 -0.23 0.17 -0.55 8.40 7.64 1urkA3 ALA 86 HA -0.05 -0.09 0.27 -0.75 4.34 3.72 1urkA3 ALA 86 HB3 -0.00 -0.04 0.31 -0.04 1.41 1.64 1urkA3 HIS 87 H 0.01 -0.25 0.14 -0.55 8.41 7.76 1urkA3 HIS 87 HA 0.14 0.05 0.31 -0.75 4.63 4.36 1urkA3 HIS 87 HB2 0.30 0.06 -0.44 -0.04 3.26 3.15 1urkA3 HIS 87 HB3 0.27 0.01 0.19 -0.04 3.20 3.62 1urkA3 HIS 87 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 1urkA3 HIS 87 HE1 0.05 -0.08 0.02 -0.04 7.75 7.70 1urkA3 ARG 88 H 0.02 -0.14 0.22 -0.55 8.46 8.01 1urkA3 ARG 88 HA 0.11 0.42 0.97 -0.75 4.34 5.08 1urkA3 ARG 88 HB2 -0.04 -0.28 0.07 -0.04 1.90 1.60 1urkA3 ARG 88 HB3 0.04 0.04 0.15 -0.04 1.80 1.99 1urkA3 ARG 88 HG2 0.15 0.30 -0.11 -0.04 1.67 1.96 1urkA3 ARG 88 HG3 -0.82 -0.21 -0.30 -0.04 1.67 0.31 1urkA3 ARG 88 HD2 -0.31 0.51 -0.41 -0.04 3.22 2.97 1urkA3 ARG 88 HD3 -0.01 -0.22 -0.27 -0.04 3.22 2.68 1urkA3 SER 89 H 0.04 0.27 0.16 -0.55 8.46 8.39 1urkA3 SER 89 HA 0.02 0.17 0.55 -0.75 4.49 4.47 1urkA3 SER 89 HB2 0.02 0.06 0.11 -0.04 3.95 4.11 1urkA3 SER 89 HB3 0.03 0.01 0.13 -0.04 3.93 4.05 1urkA3 ASP 90 H 0.01 -0.11 -0.45 -0.55 8.40 7.30 1urkA3 ASP 90 HA -0.02 0.24 0.76 -0.75 4.63 4.86 1urkA3 ASP 90 HB2 0.10 -0.00 -0.04 -0.04 2.71 2.72 1urkA3 ASP 90 HB3 0.03 0.08 0.11 -0.04 2.70 2.88 1urkA3 ALA 91 H -0.04 0.17 -0.10 -0.55 8.40 7.89 1urkA3 ALA 91 HA -0.28 0.22 0.61 -0.75 4.34 4.13 1urkA3 ALA 91 HB3 -0.15 0.01 0.19 -0.04 1.41 1.42 1urkA3 LEU 92 H -0.07 0.14 -0.32 -0.55 8.37 7.58 1urkA3 LEU 92 HA -0.08 0.13 0.63 -0.75 4.35 4.27 1urkA3 LEU 92 HB2 -0.03 0.08 0.01 -0.04 1.64 1.65 1urkA3 LEU 92 HB3 -0.02 0.05 0.01 -0.04 1.64 1.63 1urkA3 LEU 92 HG -0.02 0.08 -0.06 -0.04 1.64 1.60 1urkA3 LEU 92 HD13 -0.01 -0.07 -0.08 -0.04 0.93 0.72 1urkA3 LEU 92 HD23 -0.04 -0.07 -0.17 -0.04 0.89 0.57 1urkA3 GLN 93 H -0.10 0.14 -0.36 -0.55 8.47 7.60 1urkA3 GLN 93 HA -0.04 0.17 0.53 -0.75 4.36 4.26 1urkA3 GLN 93 HB2 -0.06 -0.05 0.07 -0.04 2.15 2.06 1urkA3 GLN 93 HB3 -0.07 0.06 0.05 -0.04 2.02 2.02 1urkA3 GLN 93 HG2 -0.03 0.03 0.03 -0.04 2.40 2.38 1urkA3 GLN 93 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 1urkA3 GLN 93 HE21 -0.03 0.01 0.07 -0.04 6.97 6.98 1urkA3 GLN 93 HE22 -0.04 0.02 0.23 -0.04 7.69 7.87 1urkA3 LEU 94 H -0.16 -0.02 -0.83 -0.55 8.37 6.81 1urkA3 LEU 94 HA 0.02 0.23 0.80 -0.75 4.35 4.65 1urkA3 LEU 94 HB2 -0.39 0.01 -0.03 -0.04 1.64 1.19 1urkA3 LEU 94 HB3 -0.31 -0.02 0.02 -0.04 1.64 1.28 1urkA3 LEU 94 HG -0.51 0.03 -0.01 -0.04 1.64 1.11 1urkA3 LEU 94 HD13 -1.63 -0.04 -0.02 -0.04 0.93 -0.79 1urkA3 LEU 94 HD23 -0.24 0.01 -0.55 -0.04 0.89 0.07 1urkA3 GLY 95 H -0.14 0.03 -0.13 -0.55 8.43 7.65 1urkA3 GLY 95 HA2 -0.11 0.04 0.29 -0.51 4.01 3.72 1urkA3 GLY 95 HA3 -0.17 0.13 0.54 -0.51 4.01 4.00 1urkA3 LEU 96 H -0.26 0.06 0.04 -0.55 8.37 7.66 1urkA3 LEU 96 HA -0.60 0.23 0.58 -0.75 4.35 3.80 1urkA3 LEU 96 HB2 -0.37 -0.08 0.06 -0.04 1.64 1.21 1urkA3 LEU 96 HB3 -1.01 0.01 0.01 -0.04 1.64 0.60 1urkA3 LEU 96 HG -0.55 -0.09 -0.29 -0.04 1.64 0.67 1urkA3 LEU 96 HD13 -0.37 0.02 0.07 -0.04 0.93 0.61 1urkA3 LEU 96 HD23 -1.57 0.05 -0.16 -0.04 0.89 -0.83 1urkA3 GLY 97 H -0.39 0.25 0.06 -0.55 8.43 7.80 1urkA3 GLY 97 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1urkA3 GLY 97 HA3 0.17 0.11 0.64 -0.51 4.01 4.43 1urkA3 LYS 98 H 0.24 0.18 0.02 -0.55 8.42 8.30 1urkA3 LYS 98 HA 0.05 0.16 0.92 -0.75 4.32 4.70 1urkA3 LYS 98 HB2 0.12 -0.01 0.21 -0.04 1.87 2.14 1urkA3 LYS 98 HB3 0.08 0.00 0.17 -0.04 1.79 2.00 1urkA3 LYS 98 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1urkA3 LYS 98 HG3 -0.02 0.17 -0.27 -0.04 1.46 1.30 1urkA3 LYS 98 HD2 0.03 0.05 -0.09 -0.04 1.69 1.64 1urkA3 LYS 98 HD3 0.09 -0.06 0.02 -0.04 1.68 1.68 1urkA3 LYS 98 HE2 0.09 -0.02 0.01 -0.04 2.99 3.03 1urkA3 LYS 98 HE3 0.06 0.05 -0.01 -0.04 2.99 3.05 1urkA3 HIS 99 H -0.16 0.27 -0.08 -0.55 8.41 7.90 1urkA3 HIS 99 HA 0.11 0.22 0.77 -0.75 4.63 4.97 1urkA3 HIS 99 HB2 0.14 -0.13 0.09 -0.04 3.26 3.32 1urkA3 HIS 99 HB3 0.04 0.05 0.02 -0.04 3.20 3.27 1urkA3 HIS 99 HD2 0.05 -0.16 -0.29 -0.04 6.97 6.52 1urkA3 HIS 99 HE1 -0.23 0.25 -0.06 -0.04 7.75 7.67 1urkA3 ASN 100 H 0.24 0.17 0.11 -0.55 8.53 8.51 1urkA3 ASN 100 HA -0.16 0.16 0.67 -0.75 4.76 4.68 1urkA3 ASN 100 HB2 -0.01 0.45 0.15 -0.04 2.88 3.43 1urkA3 ASN 100 HB3 0.01 -0.05 0.02 -0.04 2.79 2.72 1urkA3 ASN 100 HD21 0.15 -0.06 -0.08 -0.04 7.03 7.00 1urkA3 ASN 100 HD22 0.08 0.08 -0.09 -0.04 7.74 7.77 1urkA3 TYR 101 H 0.69 -0.07 -0.34 -0.55 8.29 8.02 1urkA3 TYR 101 HA 0.18 -0.02 0.40 -0.75 4.56 4.37 1urkA3 TYR 101 HB2 0.38 -0.14 0.02 -0.04 3.06 3.28 1urkA3 TYR 101 HB3 0.17 0.17 -0.14 -0.04 2.98 3.14 1urkA3 TYR 101 HD2 0.02 -0.00 -0.11 -0.04 7.15 7.01 1urkA3 TYR 101 HE2 0.05 0.03 -0.10 -0.04 6.85 6.79 1urkA3 CYS 102 H 0.05 0.04 0.17 -0.55 8.50 8.21 1urkA3 CYS 102 HA 0.24 0.00 0.29 -0.75 4.58 4.36 1urkA3 CYS 102 HB2 0.03 0.05 0.18 -0.04 2.97 3.19 1urkA3 CYS 102 HB3 0.08 -0.04 -0.10 -0.04 2.97 2.86 1urkA3 ARG 103 H 0.04 0.36 0.20 -0.55 8.46 8.52 1urkA3 ARG 103 HA -0.22 0.24 0.85 -0.75 4.34 4.46 1urkA3 ARG 103 HB2 -0.28 0.04 -0.10 -0.04 1.90 1.52 1urkA3 ARG 103 HB3 -0.53 -0.10 -0.03 -0.04 1.80 1.10 1urkA3 ARG 103 HG2 -0.65 0.15 -0.04 -0.04 1.67 1.09 1urkA3 ARG 103 HG3 -0.67 -0.04 0.14 -0.04 1.67 1.06 1urkA3 ARG 103 HD2 -0.15 0.08 -0.29 -0.04 3.22 2.82 1urkA3 ARG 103 HD3 -0.21 0.02 -0.11 -0.04 3.22 2.88 1urkA3 ASN 104 H -0.06 0.21 0.04 -0.55 8.53 8.17 1urkA3 ASN 104 HA -0.47 0.14 0.83 -0.75 4.76 4.50 1urkA3 ASN 104 HB2 0.03 -0.04 -0.33 -0.04 2.88 2.50 1urkA3 ASN 104 HB3 0.11 -0.05 0.01 -0.04 2.79 2.82 1urkA3 ASN 104 HD21 0.16 -0.15 -0.42 -0.04 7.03 6.57 1urkA3 ASN 104 HD22 0.12 -0.04 -0.47 -0.04 7.74 7.32 1urkA3 PRO 105 HA -0.11 0.15 0.42 -0.51 4.44 4.38 1urkA3 PRO 105 HB2 0.18 -0.01 -0.05 -0.04 2.28 2.36 1urkA3 PRO 105 HB3 -0.17 0.03 0.08 -0.04 2.02 1.91 1urkA3 PRO 105 HG2 -0.14 0.00 -0.01 -0.04 2.03 1.84 1urkA3 PRO 105 HG3 -0.20 0.16 -0.00 -0.04 2.03 1.95 1urkA3 PRO 105 HD2 -0.52 0.12 -0.02 -0.04 3.68 3.21 1urkA3 PRO 105 HD3 -0.51 0.03 -0.46 -0.04 3.65 2.66 1urkA3 ASP 106 H 0.65 0.08 -0.34 -0.55 8.40 8.24 1urkA3 ASP 106 HA 0.24 0.13 0.71 -0.75 4.63 4.95 1urkA3 ASP 106 HB2 0.39 -0.02 -0.01 -0.04 2.71 3.03 1urkA3 ASP 106 HB3 0.60 -0.05 0.08 -0.04 2.70 3.29 1urkA3 ASN 107 H 0.08 0.21 0.05 -0.55 8.53 8.32 1urkA3 ASN 107 HA 0.05 0.04 0.26 -0.75 4.76 4.35 1urkA3 ASN 107 HB2 0.05 -0.05 0.15 -0.04 2.88 2.99 1urkA3 ASN 107 HB3 0.05 -0.01 0.16 -0.04 2.79 2.96 1urkA3 ASN 107 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1urkA3 ASN 107 HD22 0.01 -0.04 0.04 -0.04 7.74 7.72 1urkA3 ARG 108 H 0.14 0.02 0.02 -0.55 8.46 8.09 1urkA3 ARG 108 HA 0.12 0.16 0.89 -0.75 4.34 4.76 1urkA3 ARG 108 HB2 0.38 0.17 0.09 -0.04 1.90 2.50 1urkA3 ARG 108 HB3 0.27 -0.10 0.17 -0.04 1.80 2.09 1urkA3 ARG 108 HG2 0.16 -0.13 0.13 -0.04 1.67 1.80 1urkA3 ARG 108 HG3 0.13 0.09 0.09 -0.04 1.67 1.94 1urkA3 ARG 108 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 1urkA3 ARG 108 HD3 0.43 0.03 0.02 -0.04 3.22 3.66 1urkA3 ARG 109 H 0.14 0.06 0.18 -0.55 8.46 8.28 1urkA3 ARG 109 HA 0.07 0.22 0.84 -0.75 4.34 4.72 1urkA3 ARG 109 HB2 0.08 -0.04 0.15 -0.04 1.90 2.06 1urkA3 ARG 109 HB3 0.08 0.02 -0.00 -0.04 1.80 1.86 1urkA3 ARG 109 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 1urkA3 ARG 109 HG3 0.04 0.03 -0.06 -0.04 1.67 1.64 1urkA3 ARG 109 HD2 0.05 -0.02 0.01 -0.04 3.22 3.21 1urkA3 ARG 109 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1urkA3 ARG 110 H 0.17 0.06 0.16 -0.55 8.46 8.29 1urkA3 ARG 110 HA 0.22 0.09 0.89 -0.75 4.34 4.79 1urkA3 ARG 110 HB2 0.14 -0.03 -0.16 -0.04 1.90 1.80 1urkA3 ARG 110 HB3 0.12 0.23 -0.03 -0.04 1.80 2.08 1urkA3 ARG 110 HG2 0.13 0.08 -0.09 -0.04 1.67 1.75 1urkA3 ARG 110 HG3 0.13 -0.10 -0.51 -0.04 1.67 1.14 1urkA3 ARG 110 HD2 0.11 -0.15 0.03 -0.04 3.22 3.16 1urkA3 ARG 110 HD3 0.11 0.06 -0.03 -0.04 3.22 3.32 1urkA3 PRO 111 HA -0.07 0.06 0.21 -0.51 4.44 4.13 1urkA3 PRO 111 HB2 0.08 0.06 -0.46 -0.04 2.28 1.92 1urkA3 PRO 111 HB3 0.20 -0.12 -0.24 -0.04 2.02 1.81 1urkA3 PRO 111 HG2 -0.09 0.25 0.06 -0.04 2.03 2.21 1urkA3 PRO 111 HG3 -0.11 -0.04 -0.02 -0.04 2.03 1.82 1urkA3 PRO 111 HD2 0.04 0.24 0.14 -0.04 3.68 4.06 1urkA3 PRO 111 HD3 0.25 -0.05 0.13 -0.04 3.65 3.94 1urkA3 TRP 112 H -0.69 0.28 0.35 -0.55 7.97 7.37 1urkA3 TRP 112 HA 0.12 0.18 0.81 -0.75 4.62 4.97 1urkA3 TRP 112 HB2 0.14 -0.16 -0.41 -0.04 3.23 2.76 1urkA3 TRP 112 HB3 0.12 -0.03 -0.26 -0.04 3.23 3.02 1urkA3 TRP 112 HD1 0.14 0.08 0.08 -0.04 7.22 7.48 1urkA3 TRP 112 HE1 0.19 -0.02 0.03 -0.04 10.20 10.35 1urkA3 TRP 112 HE3 0.44 -0.04 -0.78 -0.04 7.59 7.17 1urkA3 TRP 112 HZ2 0.43 -0.09 -0.01 -0.04 7.44 7.72 1urkA3 TRP 112 HZ3 0.84 0.02 -0.06 -0.04 7.13 7.89 1urkA3 TRP 112 HH2 0.58 -0.03 -0.01 -0.04 7.19 7.69 1urkA3 CYS 113 H 0.42 0.21 0.29 -0.55 8.50 8.87 1urkA3 CYS 113 HA 0.39 0.17 0.83 -0.75 4.58 5.22 1urkA3 CYS 113 HB2 0.01 0.08 -0.15 -0.04 2.97 2.86 1urkA3 CYS 113 HB3 0.04 0.00 0.00 -0.04 2.97 2.97 1urkA3 TYR 114 H 0.07 0.24 0.05 -0.55 8.29 8.10 1urkA3 TYR 114 HA 0.08 0.05 0.00 -0.75 4.56 3.94 1urkA3 TYR 114 HB2 -0.09 0.09 0.17 -0.04 3.06 3.19 1urkA3 TYR 114 HB3 0.02 -0.06 0.04 -0.04 2.98 2.93 1urkA3 TYR 114 HD2 0.40 -0.11 -0.09 -0.04 7.15 7.31 1urkA3 TYR 114 HE2 -0.08 -0.17 -0.04 -0.04 6.85 6.51 1urkA3 VAL 115 H 0.03 0.68 0.41 -0.55 8.24 8.81 1urkA3 VAL 115 HA -0.03 -0.12 0.96 -0.75 4.13 4.18 1urkA3 VAL 115 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 1urkA3 VAL 115 HG13 0.02 0.07 0.24 -0.04 0.97 1.26 1urkA3 VAL 115 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 1urkA3 GLN 116 H -0.02 0.13 0.10 -0.55 8.47 8.13 1urkA3 GLN 116 HA -0.02 -0.03 0.13 -0.75 4.36 3.69 1urkA3 GLN 116 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 1urkA3 GLN 116 HB3 -0.02 -0.04 -0.06 -0.04 2.02 1.86 1urkA3 GLN 116 HG2 -0.01 -0.05 -0.18 -0.04 2.40 2.11 1urkA3 GLN 116 HG3 -0.01 0.05 -0.03 -0.04 2.39 2.36 1urkA3 GLN 116 HE21 -0.01 0.06 -0.06 -0.04 6.97 6.92 1urkA3 GLN 116 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1urkA3 VAL 117 H -0.04 0.28 0.18 -0.55 8.24 8.11 1urkA3 VAL 117 HA -0.02 0.20 0.74 -0.75 4.13 4.29 1urkA3 VAL 117 HB -0.04 0.01 0.22 -0.04 2.12 2.27 1urkA3 VAL 117 HG13 -0.03 0.01 0.15 -0.04 0.97 1.06 1urkA3 VAL 117 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 1urkA3 GLY 118 H -0.02 -0.02 -0.40 -0.55 8.43 7.44 1urkA3 GLY 118 HA2 -0.02 0.03 0.22 -0.51 4.01 3.73 1urkA3 GLY 118 HA3 -0.02 0.25 0.79 -0.51 4.01 4.52 1urkA3 LEU 119 H -0.02 -0.21 -0.05 -0.55 8.37 7.54 1urkA3 LEU 119 HA -0.01 0.12 0.46 -0.75 4.35 4.17 1urkA3 LEU 119 HB2 -0.02 0.01 -0.11 -0.04 1.64 1.48 1urkA3 LEU 119 HB3 -0.01 0.11 0.08 -0.04 1.64 1.77 1urkA3 LEU 119 HG -0.03 -0.23 -0.34 -0.04 1.64 1.00 1urkA3 LEU 119 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.78 1urkA3 LEU 119 HD23 -0.02 0.11 -0.41 -0.04 0.89 0.52 1urkA3 LYS 120 H -0.03 0.07 0.12 -0.55 8.42 8.02 1urkA3 LYS 120 HA -0.02 0.26 0.73 -0.75 4.32 4.53 1urkA3 LYS 120 HB2 -0.05 0.09 -0.10 -0.04 1.87 1.78 1urkA3 LYS 120 HB3 -0.03 0.11 -0.16 -0.04 1.79 1.67 1urkA3 LYS 120 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.27 1urkA3 LYS 120 HG3 -0.06 -0.12 0.07 -0.04 1.46 1.31 1urkA3 LYS 120 HD2 -0.09 -0.02 -0.14 -0.04 1.69 1.40 1urkA3 LYS 120 HD3 -0.06 0.06 -0.12 -0.04 1.68 1.52 1urkA3 LYS 120 HE2 -0.04 0.02 -0.07 -0.04 2.99 2.86 1urkA3 LYS 120 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1urkA3 PRO 121 HA -0.04 0.00 -0.25 -0.51 4.44 3.65 1urkA3 PRO 121 HB2 0.06 0.04 0.05 -0.04 2.28 2.38 1urkA3 PRO 121 HB3 0.07 0.14 -0.21 -0.04 2.02 1.98 1urkA3 PRO 121 HG2 0.08 0.10 -0.16 -0.04 2.03 2.01 1urkA3 PRO 121 HG3 0.03 -0.02 -0.05 -0.04 2.03 1.96 1urkA3 PRO 121 HD2 0.00 0.19 0.10 -0.04 3.68 3.93 1urkA3 PRO 121 HD3 0.00 0.16 0.10 -0.04 3.65 3.87 1urkA3 LEU 122 H -0.09 0.33 0.43 -0.55 8.37 8.49 1urkA3 LEU 122 HA -0.29 0.09 0.72 -0.75 4.35 4.11 1urkA3 LEU 122 HB2 -0.09 -0.01 0.23 -0.04 1.64 1.73 1urkA3 LEU 122 HB3 -0.10 0.02 -0.04 -0.04 1.64 1.48 1urkA3 LEU 122 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 1urkA3 LEU 122 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 1urkA3 LEU 122 HD23 -0.21 0.02 0.10 -0.04 0.89 0.75 1urkA3 VAL 123 H -0.39 0.12 0.12 -0.55 8.24 7.54 1urkA3 VAL 123 HA 0.15 0.14 0.19 -0.75 4.13 3.86 1urkA3 VAL 123 HB -0.40 0.00 -0.13 -0.04 2.12 1.55 1urkA3 VAL 123 HG13 -0.78 0.01 0.01 -0.04 0.97 0.17 1urkA3 VAL 123 HG23 -0.48 -0.01 0.01 -0.04 0.95 0.43 1urkA3 GLN 124 H 0.22 0.39 0.39 -0.55 8.47 8.92 1urkA3 GLN 124 HA 0.08 0.19 0.95 -0.75 4.36 4.82 1urkA3 GLN 124 HB2 0.06 0.07 0.25 -0.04 2.15 2.49 1urkA3 GLN 124 HB3 0.07 -0.15 0.05 -0.04 2.02 1.94 1urkA3 GLN 124 HG2 0.02 -0.07 0.01 -0.04 2.40 2.32 1urkA3 GLN 124 HG3 0.02 0.08 0.02 -0.04 2.39 2.47 1urkA3 GLN 124 HE21 -0.02 0.04 -0.07 -0.04 6.97 6.88 1urkA3 GLN 124 HE22 -0.00 -0.06 -0.02 -0.04 7.69 7.57 1urkA3 GLU 125 H 0.15 0.17 0.05 -0.55 8.60 8.43 1urkA3 GLU 125 HA 0.33 0.08 -0.02 -0.75 4.29 3.93 1urkA3 GLU 125 HB2 0.12 -0.03 0.10 -0.04 2.09 2.24 1urkA3 GLU 125 HB3 0.18 0.00 -0.12 -0.04 1.99 2.02 1urkA3 GLU 125 HG2 0.23 -0.04 0.02 -0.04 2.34 2.51 1urkA3 GLU 125 HG3 0.11 -0.00 0.09 -0.04 2.34 2.50 1urkA3 CYS 126 H 0.15 0.23 0.58 -0.55 8.50 8.91 1urkA3 CYS 126 HA 0.03 -0.44 0.23 -0.75 4.58 3.66 1urkA3 CYS 126 HB2 -0.01 -0.05 0.17 -0.04 2.97 3.04 1urkA3 CYS 126 HB3 -0.04 0.39 -0.02 -0.04 2.97 3.27 1urkA3 MET 127 H 0.01 -0.11 -0.21 -0.55 8.47 7.61 1urkA3 MET 127 HA 0.02 0.01 0.36 -0.75 4.52 4.15 1urkA3 MET 127 HB2 0.02 -0.07 0.13 -0.04 2.15 2.18 1urkA3 MET 127 HB3 0.01 -0.09 0.20 -0.04 2.03 2.11 1urkA3 MET 127 HG2 -0.02 -0.01 -0.45 -0.04 2.63 2.11 1urkA3 MET 127 HG3 -0.01 -0.04 -0.09 -0.04 2.56 2.39 1urkA3 MET 127 HE3 -0.01 -0.08 -0.31 -0.04 2.10 1.66 1urkA3 VAL 128 H 0.02 0.09 0.08 -0.55 8.24 7.89 1urkA3 VAL 128 HA -0.07 -0.06 0.40 -0.75 4.13 3.65 1urkA3 VAL 128 HB -0.35 0.41 0.30 -0.04 2.12 2.45 1urkA3 VAL 128 HG13 -0.16 -0.03 -0.21 -0.04 0.97 0.52 1urkA3 VAL 128 HG23 -0.60 -0.03 -0.08 -0.04 0.95 0.19 1urkA3 HIS 129 H 0.10 0.10 0.14 -0.55 8.41 8.21 1urkA3 HIS 129 HA 0.05 0.08 0.63 -0.75 4.63 4.64 1urkA3 HIS 129 HB2 0.01 -0.02 0.10 -0.04 3.26 3.31 1urkA3 HIS 129 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 1urkA3 HIS 129 HD2 0.02 -0.08 -0.05 -0.04 6.97 6.81 1urkA3 HIS 129 HE1 0.01 -0.03 0.04 -0.04 7.75 7.73 1urkA3 ASP 130 H -0.72 0.09 0.17 -0.55 8.40 7.39 1urkA3 ASP 130 HA -0.11 0.24 0.78 -0.75 4.63 4.78 1urkA3 ASP 130 HB2 -0.17 -0.03 0.04 -0.04 2.71 2.51 1urkA3 ASP 130 HB3 -0.24 0.01 -0.09 -0.04 2.70 2.35 1urkA3 CYS 131 H -0.14 0.31 0.17 -0.55 8.50 8.29 1urkA3 CYS 131 HA -0.08 0.16 0.91 -0.75 4.58 4.81 1urkA3 CYS 131 HB2 -0.03 0.13 -0.01 -0.04 2.97 3.02 1urkA3 CYS 131 HB3 -0.01 -0.16 -0.01 -0.04 2.97 2.75 1urkA3 ALA 132 H -0.01 0.09 0.13 -0.55 8.40 8.06 1urkA3 ALA 132 HA -0.03 0.17 0.52 -0.75 4.34 4.24 1urkA3 ALA 132 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.39 1urkA3 ASP 133 H -0.01 -0.04 -0.05 -0.55 8.40 7.77 1urkA3 ASP 133 HA 0.00 -0.03 0.29 -0.75 4.63 4.14 1urkA3 ASP 133 HB2 -0.02 0.03 -0.44 -0.04 2.71 2.25 1urkA3 ASP 133 HB3 -0.01 0.19 0.42 -0.04 2.70 3.27 1urkA3 GLY 134 H 0.01 0.06 -0.04 -0.55 8.43 7.91 1urkA3 GLY 134 HA2 0.00 0.24 0.66 -0.51 4.01 4.40 1urkA3 GLY 134 HA3 0.00 -0.00 0.31 -0.51 4.01 3.82 1urkA3 LYS 135 H 0.01 0.19 -0.60 -0.55 8.42 7.46 1urkA3 LYS 135 HA 0.01 0.23 0.65 -0.75 4.32 4.46 1urkA3 LYS 135 HB2 0.01 -0.07 -0.09 -0.04 1.87 1.67 1urkA3 LYS 135 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 1urkA3 LYS 135 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1urkA3 LYS 135 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1urkA3 LYS 135 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 1urkA3 LYS 135 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1urkA3 LYS 135 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1urkA3 LYS 135 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86