============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 11 1.040 3.546 -1.267 -4.781 -99.200 -91.000 TRP6 11 1.020 3.718 -0.861 -2.470 -99.200 -91.000 HIS 13 0.900 -2.620 2.068 -0.832 -99.200 -91.000 TYR 26 0.840 2.690 0.605 7.066 -99.200 -91.000 TYR 32 0.840 -12.397 -0.678 -3.106 -99.200 -91.000 HIS 33 0.900 -7.554 -3.094 -0.595 -99.200 -91.000 PHE 38 1.000 -0.284 -1.977 2.036 -99.200 -91.000 TYR 47 0.840 4.855 -4.008 -0.945 -99.200 -91.000 HIS 65 0.900 -10.683 3.751 -4.130 -99.200 -91.000 HIS 77 0.900 4.093 -0.404 -12.165 -99.200 -91.000 HIS 81 0.900 -3.837 -2.837 -2.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5kA8 MET 1 HA 0.02 0.02 0.19 -0.75 4.52 3.99 1k5kA8 MET 1 HB2 0.06 -0.33 0.22 -0.04 2.15 2.06 1k5kA8 MET 1 HB3 0.04 0.12 0.06 -0.04 2.03 2.20 1k5kA8 MET 1 HG2 0.09 0.15 0.13 -0.04 2.63 2.96 1k5kA8 MET 1 HG3 0.08 -0.04 0.15 -0.04 2.56 2.71 1k5kA8 MET 1 HE3 0.24 0.05 0.16 -0.04 2.10 2.52 1k5kA8 ASP 2 H 0.03 0.06 0.03 -0.55 8.40 7.97 1k5kA8 ASP 2 HA 0.00 0.04 0.28 -0.75 4.63 4.20 1k5kA8 ASP 2 HB2 0.02 -0.09 -0.00 -0.04 2.71 2.60 1k5kA8 ASP 2 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 1k5kA8 PRO 3 HA 0.00 0.08 0.14 -0.51 4.44 4.15 1k5kA8 PRO 3 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1k5kA8 PRO 3 HB3 0.00 -0.00 0.03 -0.04 2.02 2.01 1k5kA8 PRO 3 HG2 0.00 0.03 -0.07 -0.04 2.03 1.95 1k5kA8 PRO 3 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 1k5kA8 PRO 3 HD2 0.01 0.16 -0.37 -0.04 3.68 3.44 1k5kA8 PRO 3 HD3 0.01 0.05 -0.00 -0.04 3.65 3.67 1k5kA8 VAL 4 H -0.00 0.17 -0.51 -0.55 8.24 7.34 1k5kA8 VAL 4 HA -0.00 0.06 0.34 -0.75 4.13 3.78 1k5kA8 VAL 4 HB -0.01 0.01 0.14 -0.04 2.12 2.22 1k5kA8 VAL 4 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1k5kA8 VAL 4 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 1k5kA8 ASP 5 H -0.01 -0.08 0.10 -0.55 8.40 7.86 1k5kA8 ASP 5 HA -0.01 0.25 0.69 -0.75 4.63 4.81 1k5kA8 ASP 5 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 1k5kA8 ASP 5 HB3 -0.01 0.06 -0.08 -0.04 2.70 2.64 1k5kA8 PRO 6 HA -0.02 -0.26 0.40 -0.51 4.44 4.05 1k5kA8 PRO 6 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.16 1k5kA8 PRO 6 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1k5kA8 PRO 6 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 1k5kA8 PRO 6 HG3 -0.03 0.03 -0.05 -0.04 2.03 1.94 1k5kA8 PRO 6 HD2 -0.02 0.02 0.27 -0.04 3.68 3.90 1k5kA8 PRO 6 HD3 -0.02 0.19 -0.17 -0.04 3.65 3.61 1k5kA8 ASN 7 H -0.02 0.04 0.07 -0.55 8.53 8.08 1k5kA8 ASN 7 HA -0.02 0.16 0.61 -0.75 4.76 4.76 1k5kA8 ASN 7 HB2 -0.01 -0.05 0.16 -0.04 2.88 2.94 1k5kA8 ASN 7 HB3 -0.01 0.06 0.06 -0.04 2.79 2.85 1k5kA8 ASN 7 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1k5kA8 ASN 7 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1k5kA8 LEU 8 H -0.02 0.09 -0.05 -0.55 8.37 7.83 1k5kA8 LEU 8 HA -0.05 0.17 0.61 -0.75 4.35 4.33 1k5kA8 LEU 8 HB2 -0.02 -0.06 0.15 -0.04 1.64 1.68 1k5kA8 LEU 8 HB3 -0.03 0.08 0.07 -0.04 1.64 1.71 1k5kA8 LEU 8 HG -0.02 -0.05 -0.23 -0.04 1.64 1.30 1k5kA8 LEU 8 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1k5kA8 LEU 8 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 1k5kA8 GLU 9 H -0.08 0.22 -0.10 -0.55 8.60 8.09 1k5kA8 GLU 9 HA -0.04 0.06 0.37 -0.75 4.29 3.93 1k5kA8 GLU 9 HB2 -0.07 -0.04 -0.05 -0.04 2.09 1.88 1k5kA8 GLU 9 HB3 -0.14 0.03 -0.11 -0.04 1.99 1.73 1k5kA8 GLU 9 HG2 -0.04 -0.07 -0.08 -0.04 2.34 2.10 1k5kA8 GLU 9 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 1k5kA8 PRO 10 HA 0.14 0.08 0.37 -0.51 4.44 4.52 1k5kA8 PRO 10 HB2 -0.04 0.00 0.08 -0.04 2.28 2.28 1k5kA8 PRO 10 HB3 -0.20 0.01 0.07 -0.04 2.02 1.86 1k5kA8 PRO 10 HG2 -0.03 0.01 0.08 -0.04 2.03 2.06 1k5kA8 PRO 10 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1k5kA8 PRO 10 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1k5kA8 PRO 10 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1k5kA8 TRP 11 H 0.01 0.05 -0.22 -0.55 7.97 7.27 1k5kA8 TRP 11 HA -0.00 0.31 -0.05 -0.75 4.62 4.12 1k5kA8 TRP 11 HB2 0.02 -0.01 0.15 -0.04 3.23 3.35 1k5kA8 TRP 11 HB3 -0.08 -0.07 0.20 -0.04 3.23 3.24 1k5kA8 TRP 11 HD1 0.05 -0.10 -0.00 -0.04 7.22 7.13 1k5kA8 TRP 11 HE1 -0.08 -0.10 -0.03 -0.04 10.20 9.96 1k5kA8 TRP 11 HE3 -0.35 -0.07 -0.07 -0.04 7.59 7.06 1k5kA8 TRP 11 HZ2 -0.17 0.10 0.01 -0.04 7.44 7.34 1k5kA8 TRP 11 HZ3 -0.63 -0.17 -0.03 -0.04 7.13 6.26 1k5kA8 TRP 11 HH2 -0.95 0.13 -0.03 -0.04 7.19 6.30 1k5kA8 ASN 12 H -0.86 0.40 -0.06 -0.55 8.53 7.46 1k5kA8 ASN 12 HA -0.90 -0.05 0.32 -0.75 4.76 3.38 1k5kA8 ASN 12 HB2 -0.14 0.05 -0.07 -0.04 2.88 2.67 1k5kA8 ASN 12 HB3 -0.19 -0.04 -0.01 -0.04 2.79 2.51 1k5kA8 ASN 12 HD21 -0.05 0.04 -0.18 -0.04 7.03 6.80 1k5kA8 ASN 12 HD22 -0.03 -0.06 -0.23 -0.04 7.74 7.38 1k5kA8 HIS 13 H -1.03 0.09 0.05 -0.55 8.41 6.97 1k5kA8 HIS 13 HA -0.19 0.24 0.89 -0.75 4.63 4.82 1k5kA8 HIS 13 HB2 -0.33 0.06 -0.06 -0.04 3.26 2.89 1k5kA8 HIS 13 HB3 -0.01 -0.10 0.12 -0.04 3.20 3.18 1k5kA8 HIS 13 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1k5kA8 HIS 13 HE1 0.21 0.02 -0.16 -0.04 7.75 7.78 1k5kA8 PRO 14 HA -0.02 -0.01 0.39 -0.51 4.44 4.29 1k5kA8 PRO 14 HB2 -0.03 0.00 -0.10 -0.04 2.28 2.11 1k5kA8 PRO 14 HB3 -0.06 -0.06 -0.11 -0.04 2.02 1.75 1k5kA8 PRO 14 HG2 -0.02 0.08 -0.00 -0.04 2.03 2.05 1k5kA8 PRO 14 HG3 -0.03 -0.06 -0.02 -0.04 2.03 1.87 1k5kA8 PRO 14 HD2 0.07 0.21 0.22 -0.04 3.68 4.13 1k5kA8 PRO 14 HD3 -0.05 0.10 -0.07 -0.04 3.65 3.60 1k5kA8 GLY 15 H -0.26 0.14 -0.19 -0.55 8.43 7.57 1k5kA8 GLY 15 HA2 0.00 -0.21 0.75 -0.51 4.01 4.04 1k5kA8 GLY 15 HA3 -0.06 0.22 0.27 -0.51 4.01 3.93 1k5kA8 SER 16 H -0.02 0.23 0.04 -0.55 8.46 8.17 1k5kA8 SER 16 HA 0.11 -0.03 0.24 -0.75 4.49 4.07 1k5kA8 SER 16 HB2 0.08 -0.11 0.16 -0.04 3.95 4.04 1k5kA8 SER 16 HB3 0.08 0.22 0.45 -0.04 3.93 4.64 1k5kA8 GLN 17 H 0.01 0.33 0.12 -0.55 8.47 8.39 1k5kA8 GLN 17 HA 0.05 -0.14 0.22 -0.75 4.36 3.72 1k5kA8 GLN 17 HB2 0.00 0.13 -0.01 -0.04 2.15 2.23 1k5kA8 GLN 17 HB3 0.02 -0.13 0.00 -0.04 2.02 1.87 1k5kA8 GLN 17 HG2 0.01 0.23 -0.07 -0.04 2.40 2.53 1k5kA8 GLN 17 HG3 -0.01 -0.16 -0.15 -0.04 2.39 2.04 1k5kA8 GLN 17 HE21 -0.20 0.30 -0.01 -0.04 6.97 7.03 1k5kA8 GLN 17 HE22 -0.01 -0.07 0.03 -0.04 7.69 7.60 1k5kA8 PRO 18 HA 0.04 -0.07 0.34 -0.51 4.44 4.23 1k5kA8 PRO 18 HB2 0.03 0.05 -0.00 -0.04 2.28 2.31 1k5kA8 PRO 18 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1k5kA8 PRO 18 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 1k5kA8 PRO 18 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1k5kA8 PRO 18 HD2 0.01 0.10 0.08 -0.04 3.68 3.83 1k5kA8 PRO 18 HD3 0.01 0.10 0.38 -0.04 3.65 4.11 1k5kA8 ARG 19 H 0.07 0.00 0.09 -0.55 8.46 8.08 1k5kA8 ARG 19 HA 0.11 0.10 0.29 -0.75 4.34 4.09 1k5kA8 ARG 19 HB2 0.07 -0.04 0.09 -0.04 1.90 1.98 1k5kA8 ARG 19 HB3 0.09 0.14 0.10 -0.04 1.80 2.09 1k5kA8 ARG 19 HG2 0.27 0.09 0.12 -0.04 1.67 2.10 1k5kA8 ARG 19 HG3 0.20 -0.08 0.09 -0.04 1.67 1.84 1k5kA8 ARG 19 HD2 0.10 -0.03 0.01 -0.04 3.22 3.26 1k5kA8 ARG 19 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 1k5kA8 THR 20 H 0.06 0.32 -0.13 -0.55 8.28 7.98 1k5kA8 THR 20 HA 0.03 0.11 0.32 -0.75 4.39 4.09 1k5kA8 THR 20 HB 0.02 0.00 -0.43 -0.04 4.32 3.87 1k5kA8 THR 20 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.04 1k5kA8 PRO 21 HA 0.06 0.11 0.30 -0.51 4.44 4.41 1k5kA8 PRO 21 HB2 0.07 0.18 -0.10 -0.04 2.28 2.38 1k5kA8 PRO 21 HB3 0.09 -0.05 -0.43 -0.04 2.02 1.60 1k5kA8 PRO 21 HG2 0.02 -0.06 0.05 -0.04 2.03 2.00 1k5kA8 PRO 21 HG3 0.04 -0.05 -0.10 -0.04 2.03 1.88 1k5kA8 PRO 21 HD2 0.01 0.20 0.40 -0.04 3.68 4.26 1k5kA8 PRO 21 HD3 0.03 0.04 -0.65 -0.04 3.65 3.03 1k5kA8 CYS 22 H -0.00 0.22 -0.12 -0.55 8.50 8.05 1k5kA8 CYS 22 HA -0.05 0.01 -0.07 -0.75 4.58 3.72 1k5kA8 CYS 22 HB2 -0.03 -0.03 -0.03 -0.04 2.97 2.84 1k5kA8 CYS 22 HB3 -0.03 -0.03 0.01 -0.04 2.97 2.89 1k5kA8 ASN 23 H -0.02 0.01 -0.12 -0.55 8.53 7.85 1k5kA8 ASN 23 HA -0.02 -0.03 0.23 -0.75 4.76 4.20 1k5kA8 ASN 23 HB2 -0.02 0.31 0.04 -0.04 2.88 3.16 1k5kA8 ASN 23 HB3 -0.01 -0.11 0.10 -0.04 2.79 2.73 1k5kA8 ASN 23 HD21 -0.00 -0.01 -0.52 -0.04 7.03 6.46 1k5kA8 ASN 23 HD22 0.01 0.05 -0.57 -0.04 7.74 7.19 1k5kA8 LYS 24 H -0.02 0.13 0.03 -0.55 8.42 8.01 1k5kA8 LYS 24 HA -0.04 0.18 0.61 -0.75 4.32 4.31 1k5kA8 LYS 24 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.83 1k5kA8 LYS 24 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 1k5kA8 LYS 24 HG2 -0.01 0.00 0.13 -0.04 1.46 1.54 1k5kA8 LYS 24 HG3 -0.02 0.03 0.06 -0.04 1.46 1.49 1k5kA8 LYS 24 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1k5kA8 LYS 24 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1k5kA8 LYS 24 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1k5kA8 LYS 24 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 1k5kA8 CYS 25 H -0.05 0.32 -0.53 -0.55 8.50 7.69 1k5kA8 CYS 25 HA 0.01 -0.00 0.44 -0.75 4.58 4.28 1k5kA8 CYS 25 HB2 0.02 0.06 -0.19 -0.04 2.97 2.81 1k5kA8 CYS 25 HB3 0.02 -0.01 -0.19 -0.04 2.97 2.75 1k5kA8 TYR 26 H 0.13 0.05 0.05 -0.55 8.29 7.97 1k5kA8 TYR 26 HA 0.12 0.27 0.59 -0.75 4.56 4.79 1k5kA8 TYR 26 HB2 0.12 -0.10 0.12 -0.04 3.06 3.16 1k5kA8 TYR 26 HB3 0.31 0.03 -0.02 -0.04 2.98 3.25 1k5kA8 TYR 26 HD2 0.12 0.03 0.05 -0.04 7.15 7.31 1k5kA8 TYR 26 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 1k5kA8 CYS 27 H 0.20 0.29 0.19 -0.55 8.50 8.63 1k5kA8 CYS 27 HA -0.13 0.30 0.27 -0.75 4.58 4.26 1k5kA8 CYS 27 HB2 -0.80 0.15 0.00 -0.04 2.97 2.27 1k5kA8 CYS 27 HB3 -0.16 -0.06 -0.14 -0.04 2.97 2.57 1k5kA8 LYS 28 H -0.03 0.12 0.14 -0.55 8.42 8.09 1k5kA8 LYS 28 HA -0.01 -0.10 0.33 -0.75 4.32 3.78 1k5kA8 LYS 28 HB2 0.02 0.06 -0.48 -0.04 1.87 1.42 1k5kA8 LYS 28 HB3 -0.00 0.12 -0.13 -0.04 1.79 1.74 1k5kA8 LYS 28 HG2 0.01 -0.07 -0.05 -0.04 1.46 1.31 1k5kA8 LYS 28 HG3 0.01 -0.07 -0.12 -0.04 1.46 1.23 1k5kA8 LYS 28 HD2 -0.00 0.25 -0.23 -0.04 1.69 1.66 1k5kA8 LYS 28 HD3 0.00 -0.11 -0.06 -0.04 1.68 1.47 1k5kA8 LYS 28 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 1k5kA8 LYS 28 HE3 -0.00 -0.11 -0.05 -0.04 2.99 2.78 1k5kA8 LYS 29 H -0.02 0.00 0.05 -0.55 8.42 7.89 1k5kA8 LYS 29 HA -0.03 0.05 0.28 -0.75 4.32 3.86 1k5kA8 LYS 29 HB2 -0.03 0.01 0.08 -0.04 1.87 1.88 1k5kA8 LYS 29 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 1k5kA8 LYS 29 HG2 -0.05 0.16 0.02 -0.04 1.46 1.55 1k5kA8 LYS 29 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.32 1k5kA8 LYS 29 HD2 -0.02 -0.06 -0.11 -0.04 1.69 1.46 1k5kA8 LYS 29 HD3 -0.01 0.06 -0.40 -0.04 1.68 1.29 1k5kA8 LYS 29 HE2 -0.02 0.01 -0.27 -0.04 2.99 2.67 1k5kA8 LYS 29 HE3 -0.02 -0.07 -0.08 -0.04 2.99 2.77 1k5kA8 CYS 30 H -0.02 0.15 0.01 -0.55 8.50 8.09 1k5kA8 CYS 30 HA -0.00 0.12 0.26 -0.75 4.58 4.20 1k5kA8 CYS 30 HB2 0.00 0.26 -0.05 -0.04 2.97 3.15 1k5kA8 CYS 30 HB3 0.01 -0.18 -0.01 -0.04 2.97 2.75 1k5kA8 CYS 31 H 0.01 0.04 0.06 -0.55 8.50 8.05 1k5kA8 CYS 31 HA 0.00 0.11 0.28 -0.75 4.58 4.22 1k5kA8 CYS 31 HB2 0.02 0.07 0.06 -0.04 2.97 3.08 1k5kA8 CYS 31 HB3 0.03 -0.04 0.17 -0.04 2.97 3.10 1k5kA8 TYR 32 H 0.07 0.11 0.11 -0.55 8.29 8.02 1k5kA8 TYR 32 HA -0.10 0.02 0.38 -0.75 4.56 4.11 1k5kA8 TYR 32 HB2 -0.11 -0.02 0.08 -0.04 3.06 2.98 1k5kA8 TYR 32 HB3 -0.27 0.01 0.12 -0.04 2.98 2.80 1k5kA8 TYR 32 HD2 -0.44 0.01 -0.05 -0.04 7.15 6.63 1k5kA8 TYR 32 HE2 -0.11 0.04 -0.01 -0.04 6.85 6.74 1k5kA8 HIS 33 H -0.43 0.18 0.05 -0.55 8.41 7.66 1k5kA8 HIS 33 HA -1.31 -0.03 -0.06 -0.75 4.63 2.48 1k5kA8 HIS 33 HB2 -0.28 0.20 0.20 -0.04 3.26 3.34 1k5kA8 HIS 33 HB3 -0.28 -0.09 0.01 -0.04 3.20 2.80 1k5kA8 HIS 33 HD2 -0.25 0.11 0.06 -0.04 6.97 6.85 1k5kA8 HIS 33 HE1 -0.38 0.18 -0.32 -0.04 7.75 7.19 1k5kA8 CYS 34 H -1.55 0.11 0.03 -0.55 8.50 6.54 1k5kA8 CYS 34 HA -0.26 -0.02 0.53 -0.75 4.58 4.07 1k5kA8 CYS 34 HB2 -0.06 0.02 0.13 -0.04 2.97 3.02 1k5kA8 CYS 34 HB3 -0.19 -0.20 0.17 -0.04 2.97 2.70 1k5kA8 GLN 35 H -0.11 0.07 0.17 -0.55 8.47 8.05 1k5kA8 GLN 35 HA -0.02 -0.01 0.37 -0.75 4.36 3.95 1k5kA8 GLN 35 HB2 -0.03 -0.05 -0.03 -0.04 2.15 2.00 1k5kA8 GLN 35 HB3 -0.01 0.10 -0.08 -0.04 2.02 1.99 1k5kA8 GLN 35 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 1k5kA8 GLN 35 HG3 0.01 0.02 -0.13 -0.04 2.39 2.25 1k5kA8 GLN 35 HE21 0.00 0.01 -0.01 -0.04 6.97 6.92 1k5kA8 GLN 35 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1k5kA8 MET 36 H 0.06 0.19 0.30 -0.55 8.47 8.47 1k5kA8 MET 36 HA 0.16 0.17 0.46 -0.75 4.52 4.56 1k5kA8 MET 36 HB2 0.07 -0.06 0.04 -0.04 2.15 2.15 1k5kA8 MET 36 HB3 0.04 -0.00 -0.23 -0.04 2.03 1.80 1k5kA8 MET 36 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.61 1k5kA8 MET 36 HG3 0.08 0.07 0.05 -0.04 2.56 2.72 1k5kA8 MET 36 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07 1k5kA8 CYS 37 H 0.02 0.07 0.22 -0.55 8.50 8.26 1k5kA8 CYS 37 HA -0.23 0.13 0.41 -0.75 4.58 4.14 1k5kA8 CYS 37 HB2 -0.04 0.05 0.13 -0.04 2.97 3.07 1k5kA8 CYS 37 HB3 -0.01 -0.09 0.18 -0.04 2.97 3.01 1k5kA8 PHE 38 H 0.07 0.05 -0.03 -0.55 8.34 7.87 1k5kA8 PHE 38 HA 0.16 0.10 0.18 -0.75 4.62 4.31 1k5kA8 PHE 38 HB2 0.05 -0.07 -0.01 -0.04 3.15 3.08 1k5kA8 PHE 38 HB3 0.13 -0.09 -0.10 -0.04 3.06 2.96 1k5kA8 PHE 38 HD2 0.22 -0.12 -0.04 -0.04 7.28 7.30 1k5kA8 PHE 38 HE2 0.32 -0.04 0.01 -0.04 7.38 7.62 1k5kA8 PHE 38 HZ -0.03 0.12 -0.04 -0.04 7.32 7.33 1k5kA8 ILE 39 H 0.17 0.27 -0.00 -0.55 8.25 8.14 1k5kA8 ILE 39 HA -0.11 0.12 0.87 -0.75 4.18 4.31 1k5kA8 ILE 39 HB -0.09 -0.00 0.00 -0.04 1.89 1.76 1k5kA8 ILE 39 HG12 0.01 0.00 0.02 -0.04 1.49 1.49 1k5kA8 ILE 39 HG13 0.07 0.01 0.03 -0.04 1.21 1.28 1k5kA8 ILE 39 HG23 -0.02 -0.00 -0.04 -0.04 0.93 0.83 1k5kA8 ILE 39 HD13 0.01 0.02 0.11 -0.04 0.88 0.98 1k5kA8 THR 40 H -0.34 0.20 0.02 -0.55 8.28 7.61 1k5kA8 THR 40 HA -2.16 0.11 0.17 -0.75 4.39 1.76 1k5kA8 THR 40 HB -0.50 -0.04 -0.08 -0.04 4.32 3.66 1k5kA8 THR 40 HG23 -0.30 0.04 -0.07 -0.04 1.22 0.85 1k5kA8 LYS 41 H -0.90 0.48 0.28 -0.55 8.42 7.73 1k5kA8 LYS 41 HA -0.20 0.05 0.74 -0.75 4.32 4.15 1k5kA8 LYS 41 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.80 1k5kA8 LYS 41 HB3 -0.12 0.00 0.05 -0.04 1.79 1.67 1k5kA8 LYS 41 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.36 1k5kA8 LYS 41 HG3 -0.19 0.15 0.05 -0.04 1.46 1.42 1k5kA8 LYS 41 HD2 -0.15 0.03 0.23 -0.04 1.69 1.75 1k5kA8 LYS 41 HD3 -0.04 -0.14 0.13 -0.04 1.68 1.59 1k5kA8 LYS 41 HE2 0.03 0.03 0.13 -0.04 2.99 3.14 1k5kA8 LYS 41 HE3 -0.02 0.19 0.16 -0.04 2.99 3.28 1k5kA8 GLY 42 H -0.12 0.14 0.02 -0.55 8.43 7.93 1k5kA8 GLY 42 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1k5kA8 GLY 42 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 1k5kA8 LEU 43 H -0.02 0.08 0.04 -0.55 8.37 7.92 1k5kA8 LEU 43 HA 0.03 0.25 0.34 -0.75 4.35 4.22 1k5kA8 LEU 43 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.72 1k5kA8 LEU 43 HB3 -0.01 0.08 0.07 -0.04 1.64 1.74 1k5kA8 LEU 43 HG -0.07 -0.05 -0.02 -0.04 1.64 1.46 1k5kA8 LEU 43 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.84 1k5kA8 LEU 43 HD23 -0.10 -0.01 -0.34 -0.04 0.89 0.40 1k5kA8 GLY 44 H 0.07 0.48 0.00 -0.55 8.43 8.44 1k5kA8 GLY 44 HA2 0.04 0.05 0.52 -0.51 4.01 4.11 1k5kA8 GLY 44 HA3 0.07 -0.02 0.38 -0.51 4.01 3.94 1k5kA8 ILE 45 H 0.09 -0.01 0.11 -0.55 8.25 7.89 1k5kA8 ILE 45 HA 0.05 0.14 0.43 -0.75 4.18 4.05 1k5kA8 ILE 45 HB 0.04 -0.20 0.15 -0.04 1.89 1.84 1k5kA8 ILE 45 HG12 0.03 0.02 0.09 -0.04 1.49 1.58 1k5kA8 ILE 45 HG13 0.03 0.14 -0.33 -0.04 1.21 1.00 1k5kA8 ILE 45 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 1k5kA8 ILE 45 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1k5kA8 SER 46 H 0.10 0.05 0.14 -0.55 8.46 8.21 1k5kA8 SER 46 HA 0.11 0.08 0.49 -0.75 4.49 4.41 1k5kA8 SER 46 HB2 0.12 0.15 0.07 -0.04 3.95 4.25 1k5kA8 SER 46 HB3 0.08 0.02 0.07 -0.04 3.93 4.06 1k5kA8 TYR 47 H 0.13 0.07 -0.03 -0.55 8.29 7.91 1k5kA8 TYR 47 HA -0.20 0.10 0.59 -0.75 4.56 4.29 1k5kA8 TYR 47 HB2 -0.21 0.12 0.04 -0.04 3.06 2.97 1k5kA8 TYR 47 HB3 -0.24 -0.08 -0.28 -0.04 2.98 2.34 1k5kA8 TYR 47 HD2 -0.53 0.15 -0.20 -0.04 7.15 6.53 1k5kA8 TYR 47 HE2 -0.78 0.06 -0.02 -0.04 6.85 6.07 1k5kA8 GLY 48 H -0.02 0.27 0.05 -0.55 8.43 8.18 1k5kA8 GLY 48 HA2 -0.01 0.03 0.51 -0.51 4.01 4.03 1k5kA8 GLY 48 HA3 0.00 0.00 0.06 -0.51 4.01 3.57 1k5kA8 ARG 49 H -0.04 0.11 0.00 -0.55 8.46 7.99 1k5kA8 ARG 49 HA -0.04 0.14 0.55 -0.75 4.34 4.24 1k5kA8 ARG 49 HB2 -0.04 -0.00 0.11 -0.04 1.90 1.92 1k5kA8 ARG 49 HB3 -0.03 -0.07 0.15 -0.04 1.80 1.82 1k5kA8 ARG 49 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.60 1k5kA8 ARG 49 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 1k5kA8 ARG 49 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.16 1k5kA8 ARG 49 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 1k5kA8 LYS 50 H -0.01 0.07 -0.05 -0.55 8.42 7.87 1k5kA8 LYS 50 HA 0.00 0.26 0.65 -0.75 4.32 4.48 1k5kA8 LYS 50 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1k5kA8 LYS 50 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.87 1k5kA8 LYS 50 HG2 0.00 0.02 0.11 -0.04 1.46 1.56 1k5kA8 LYS 50 HG3 0.00 0.05 0.06 -0.04 1.46 1.54 1k5kA8 LYS 50 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1k5kA8 LYS 50 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1k5kA8 LYS 50 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1k5kA8 LYS 50 HE3 0.00 0.02 0.02 -0.04 2.99 2.98 1k5kA8 LYS 51 H 0.00 0.20 -0.83 -0.55 8.42 7.25 1k5kA8 LYS 51 HA 0.02 0.07 0.18 -0.75 4.32 3.84 1k5kA8 LYS 51 HB2 0.01 -0.10 -0.02 -0.04 1.87 1.72 1k5kA8 LYS 51 HB3 0.03 0.02 0.12 -0.04 1.79 1.91 1k5kA8 LYS 51 HG2 0.01 0.01 0.14 -0.04 1.46 1.59 1k5kA8 LYS 51 HG3 0.01 -0.06 -0.19 -0.04 1.46 1.18 1k5kA8 LYS 51 HD2 0.02 0.03 -0.05 -0.04 1.69 1.64 1k5kA8 LYS 51 HD3 0.02 0.07 0.11 -0.04 1.68 1.84 1k5kA8 LYS 51 HE2 0.01 -0.08 0.06 -0.04 2.99 2.95 1k5kA8 LYS 51 HE3 0.01 -0.12 0.04 -0.04 2.99 2.88 1k5kA8 ARG 52 H 0.04 0.39 -0.01 -0.55 8.46 8.33 1k5kA8 ARG 52 HA 0.07 0.23 0.39 -0.75 4.34 4.27 1k5kA8 ARG 52 HB2 -0.01 -0.03 -0.06 -0.04 1.90 1.76 1k5kA8 ARG 52 HB3 0.03 0.13 0.05 -0.04 1.80 1.97 1k5kA8 ARG 52 HG2 0.11 -0.03 -0.01 -0.04 1.67 1.70 1k5kA8 ARG 52 HG3 -0.15 0.14 0.11 -0.04 1.67 1.74 1k5kA8 ARG 52 HD2 -0.35 -0.05 0.03 -0.04 3.22 2.81 1k5kA8 ARG 52 HD3 -0.12 0.01 0.07 -0.04 3.22 3.14 1k5kA8 ARG 53 H 0.10 0.07 -0.12 -0.55 8.46 7.95 1k5kA8 ARG 53 HA 0.10 0.22 0.50 -0.75 4.34 4.41 1k5kA8 ARG 53 HB2 0.04 0.02 -0.14 -0.04 1.90 1.78 1k5kA8 ARG 53 HB3 0.04 -0.07 -0.06 -0.04 1.80 1.68 1k5kA8 ARG 53 HG2 0.01 -0.13 0.02 -0.04 1.67 1.54 1k5kA8 ARG 53 HG3 0.03 0.10 0.07 -0.04 1.67 1.83 1k5kA8 ARG 53 HD2 0.01 0.02 -0.03 -0.04 3.22 3.18 1k5kA8 ARG 53 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 1k5kA8 GLN 54 H 0.01 0.15 -0.02 -0.55 8.47 8.07 1k5kA8 GLN 54 HA -0.02 0.09 0.65 -0.75 4.36 4.32 1k5kA8 GLN 54 HB2 -0.34 0.05 -0.27 -0.04 2.15 1.55 1k5kA8 GLN 54 HB3 -0.18 -0.05 0.03 -0.04 2.02 1.79 1k5kA8 GLN 54 HG2 -0.15 -0.07 -0.19 -0.04 2.40 1.95 1k5kA8 GLN 54 HG3 -0.24 0.12 0.05 -0.04 2.39 2.28 1k5kA8 GLN 54 HE21 -0.57 0.43 0.03 -0.04 6.97 6.83 1k5kA8 GLN 54 HE22 -0.39 -0.22 -0.34 -0.04 7.69 6.71 1k5kA8 ARG 55 H -0.02 0.14 0.01 -0.55 8.46 8.03 1k5kA8 ARG 55 HA -0.02 0.12 0.81 -0.75 4.34 4.49 1k5kA8 ARG 55 HB2 -0.01 -0.10 -0.19 -0.04 1.90 1.56 1k5kA8 ARG 55 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 1k5kA8 ARG 55 HG2 -0.01 0.19 -0.26 -0.04 1.67 1.55 1k5kA8 ARG 55 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.53 1k5kA8 ARG 55 HD2 -0.01 -0.11 -0.14 -0.04 3.22 2.93 1k5kA8 ARG 55 HD3 -0.01 0.03 -0.23 -0.04 3.22 2.97 1k5kA8 ARG 56 H -0.02 0.13 0.14 -0.55 8.46 8.16 1k5kA8 ARG 56 HA -0.01 0.04 0.53 -0.75 4.34 4.14 1k5kA8 ARG 56 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.84 1k5kA8 ARG 56 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 1k5kA8 ARG 56 HG2 -0.00 0.14 -0.13 -0.04 1.67 1.64 1k5kA8 ARG 56 HG3 -0.01 -0.14 0.03 -0.04 1.67 1.51 1k5kA8 ARG 56 HD2 -0.01 -0.11 -0.04 -0.04 3.22 3.02 1k5kA8 ARG 56 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1k5kA8 ARG 57 H -0.01 0.13 0.19 -0.55 8.46 8.23 1k5kA8 ARG 57 HA -0.01 0.09 0.43 -0.75 4.34 4.10 1k5kA8 ARG 57 HB2 -0.01 0.29 -0.40 -0.04 1.90 1.74 1k5kA8 ARG 57 HB3 -0.01 0.09 -0.19 -0.04 1.80 1.64 1k5kA8 ARG 57 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 1k5kA8 ARG 57 HG3 -0.01 -0.13 -0.24 -0.04 1.67 1.25 1k5kA8 ARG 57 HD2 -0.01 0.03 -0.22 -0.04 3.22 2.98 1k5kA8 ARG 57 HD3 -0.01 -0.01 -0.20 -0.04 3.22 2.95 1k5kA8 PRO 58 HA -0.00 0.07 0.29 -0.51 4.44 4.29 1k5kA8 PRO 58 HB2 -0.00 -0.07 0.11 -0.04 2.28 2.27 1k5kA8 PRO 58 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1k5kA8 PRO 58 HG2 0.00 -0.05 0.06 -0.04 2.03 2.00 1k5kA8 PRO 58 HG3 -0.01 0.19 0.21 -0.04 2.03 2.38 1k5kA8 PRO 58 HD2 -0.01 0.06 0.31 -0.04 3.68 4.00 1k5kA8 PRO 58 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1k5kA8 PRO 59 HA 0.01 0.09 0.31 -0.51 4.44 4.34 1k5kA8 PRO 59 HB2 0.01 -0.13 0.11 -0.04 2.28 2.23 1k5kA8 PRO 59 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1k5kA8 PRO 59 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 1k5kA8 PRO 59 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1k5kA8 PRO 59 HD2 -0.00 0.02 0.18 -0.04 3.68 3.83 1k5kA8 PRO 59 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 1k5kA8 GLN 60 H 0.04 0.37 -0.15 -0.55 8.47 8.18 1k5kA8 GLN 60 HA 0.01 -0.05 0.23 -0.75 4.36 3.80 1k5kA8 GLN 60 HB2 0.01 0.08 -0.44 -0.04 2.15 1.76 1k5kA8 GLN 60 HB3 0.04 0.08 -0.26 -0.04 2.02 1.84 1k5kA8 GLN 60 HG2 0.00 0.15 -0.04 -0.04 2.40 2.48 1k5kA8 GLN 60 HG3 0.01 -0.26 -0.22 -0.04 2.39 1.88 1k5kA8 GLN 60 HE21 -0.01 0.07 0.01 -0.04 6.97 7.00 1k5kA8 GLN 60 HE22 -0.01 0.02 0.03 -0.04 7.69 7.68 1k5kA8 GLY 61 H -0.00 0.07 0.05 -0.55 8.43 8.00 1k5kA8 GLY 61 HA2 0.00 0.15 0.62 -0.51 4.01 4.27 1k5kA8 GLY 61 HA3 -0.06 0.01 0.35 -0.51 4.01 3.80 1k5kA8 ASN 62 H -0.06 0.15 0.06 -0.55 8.53 8.13 1k5kA8 ASN 62 HA -0.05 -0.03 0.32 -0.75 4.76 4.25 1k5kA8 ASN 62 HB2 -0.03 0.07 0.08 -0.04 2.88 2.96 1k5kA8 ASN 62 HB3 -0.04 0.04 -0.00 -0.04 2.79 2.75 1k5kA8 ASN 62 HD21 -0.07 -0.06 -0.17 -0.04 7.03 6.68 1k5kA8 ASN 62 HD22 -0.06 0.06 -0.08 -0.04 7.74 7.63 1k5kA8 GLN 63 H 0.01 0.04 -0.23 -0.55 8.47 7.74 1k5kA8 GLN 63 HA 0.02 0.18 0.38 -0.75 4.36 4.20 1k5kA8 GLN 63 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 1k5kA8 GLN 63 HB3 0.04 -0.03 0.00 -0.04 2.02 1.98 1k5kA8 GLN 63 HG2 0.08 -0.04 0.11 -0.04 2.40 2.50 1k5kA8 GLN 63 HG3 0.06 0.10 0.19 -0.04 2.39 2.70 1k5kA8 GLN 63 HE21 -0.04 -0.08 0.05 -0.04 6.97 6.86 1k5kA8 GLN 63 HE22 -0.03 0.31 0.13 -0.04 7.69 8.06 1k5kA8 ALA 64 H 0.17 0.15 -0.71 -0.55 8.40 7.46 1k5kA8 ALA 64 HA 0.31 0.18 0.71 -0.75 4.34 4.79 1k5kA8 ALA 64 HB3 0.20 0.01 0.08 -0.04 1.41 1.66 1k5kA8 HIS 65 H 0.42 0.23 0.07 -0.55 8.41 8.58 1k5kA8 HIS 65 HA 0.29 0.16 0.62 -0.75 4.63 4.95 1k5kA8 HIS 65 HB2 0.07 -0.12 0.10 -0.04 3.26 3.28 1k5kA8 HIS 65 HB3 0.15 -0.06 -0.01 -0.04 3.20 3.23 1k5kA8 HIS 65 HD2 0.12 0.06 -0.03 -0.04 6.97 7.07 1k5kA8 HIS 65 HE1 -0.19 -0.04 0.00 -0.04 7.75 7.48 1k5kA8 GLN 66 H 0.06 0.35 0.12 -0.55 8.47 8.46 1k5kA8 GLN 66 HA 0.13 -0.04 -0.11 -0.75 4.36 3.59 1k5kA8 GLN 66 HB2 -0.01 -0.33 0.03 -0.04 2.15 1.80 1k5kA8 GLN 66 HB3 -0.12 0.20 -0.10 -0.04 2.02 1.97 1k5kA8 GLN 66 HG2 -0.06 0.01 -0.45 -0.04 2.40 1.86 1k5kA8 GLN 66 HG3 -0.00 0.02 -0.31 -0.04 2.39 2.06 1k5kA8 GLN 66 HE21 -0.14 0.19 -0.38 -0.04 6.97 6.60 1k5kA8 GLN 66 HE22 -0.07 -0.02 -0.17 -0.04 7.69 7.39 1k5kA8 ASP 67 H 0.15 0.07 0.01 -0.55 8.40 8.08 1k5kA8 ASP 67 HA -0.16 0.21 0.60 -0.75 4.63 4.53 1k5kA8 ASP 67 HB2 0.21 -0.04 0.13 -0.04 2.71 2.97 1k5kA8 ASP 67 HB3 0.34 -0.14 0.07 -0.04 2.70 2.93 1k5kA8 PRO 68 HA 0.09 0.29 0.37 -0.51 4.44 4.68 1k5kA8 PRO 68 HB2 -0.32 0.07 0.04 -0.04 2.28 2.03 1k5kA8 PRO 68 HB3 0.18 -0.11 0.03 -0.04 2.02 2.08 1k5kA8 PRO 68 HG2 -0.07 0.29 -0.01 -0.04 2.03 2.20 1k5kA8 PRO 68 HG3 0.02 -0.39 -0.26 -0.04 2.03 1.37 1k5kA8 PRO 68 HD2 0.04 0.34 0.10 -0.04 3.68 4.12 1k5kA8 PRO 68 HD3 0.13 -0.00 0.14 -0.04 3.65 3.88 1k5kA8 LEU 69 H -0.19 0.13 0.07 -0.55 8.37 7.83 1k5kA8 LEU 69 HA -0.04 0.01 0.23 -0.75 4.35 3.80 1k5kA8 LEU 69 HB2 0.13 -0.02 0.03 -0.04 1.64 1.74 1k5kA8 LEU 69 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.52 1k5kA8 LEU 69 HG 0.12 0.28 -0.16 -0.04 1.64 1.84 1k5kA8 LEU 69 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 1k5kA8 LEU 69 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.75 1k5kA8 PRO 70 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1k5kA8 PRO 70 HB2 -0.02 -0.01 -0.04 -0.04 2.28 2.17 1k5kA8 PRO 70 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1k5kA8 PRO 70 HG2 -0.11 0.05 0.13 -0.04 2.03 2.06 1k5kA8 PRO 70 HG3 -0.08 0.11 0.11 -0.04 2.03 2.13 1k5kA8 PRO 70 HD2 -0.35 -0.04 0.13 -0.04 3.68 3.39 1k5kA8 PRO 70 HD3 -0.33 0.15 0.16 -0.04 3.65 3.58 1k5kA8 GLU 71 H -0.01 0.13 0.09 -0.55 8.60 8.26 1k5kA8 GLU 71 HA -0.01 0.07 0.33 -0.75 4.29 3.92 1k5kA8 GLU 71 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 1k5kA8 GLU 71 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 1k5kA8 GLU 71 HG2 -0.00 0.01 0.07 -0.04 2.34 2.37 1k5kA8 GLU 71 HG3 -0.01 0.00 0.09 -0.04 2.34 2.39 1k5kA8 GLN 72 H -0.01 0.61 -0.46 -0.55 8.47 8.06 1k5kA8 GLN 72 HA 0.00 0.19 0.81 -0.75 4.36 4.60 1k5kA8 GLN 72 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1k5kA8 GLN 72 HB3 0.01 -0.02 0.03 -0.04 2.02 1.99 1k5kA8 GLN 72 HG2 0.01 0.04 -0.08 -0.04 2.40 2.32 1k5kA8 GLN 72 HG3 0.00 -0.08 -0.35 -0.04 2.39 1.91 1k5kA8 GLN 72 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1k5kA8 GLN 72 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 1k5kA8 PRO 73 HA 0.03 0.11 -0.07 -0.51 4.44 4.01 1k5kA8 PRO 73 HB2 0.03 0.05 0.12 -0.04 2.28 2.44 1k5kA8 PRO 73 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 1k5kA8 PRO 73 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1k5kA8 PRO 73 HG3 0.01 0.03 0.02 -0.04 2.03 2.06 1k5kA8 PRO 73 HD2 0.01 0.09 0.05 -0.04 3.68 3.78 1k5kA8 PRO 73 HD3 0.01 0.24 -0.05 -0.04 3.65 3.80 1k5kA8 SER 74 H 0.02 0.47 0.17 -0.55 8.46 8.58 1k5kA8 SER 74 HA 0.03 0.23 0.79 -0.75 4.49 4.79 1k5kA8 SER 74 HB2 0.02 0.03 -0.20 -0.04 3.95 3.76 1k5kA8 SER 74 HB3 0.03 0.09 0.06 -0.04 3.93 4.06 1k5kA8 SER 75 H 0.03 0.17 0.11 -0.55 8.46 8.23 1k5kA8 SER 75 HA 0.06 0.12 0.84 -0.75 4.49 4.74 1k5kA8 SER 75 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 1k5kA8 SER 75 HB3 0.03 0.04 -0.05 -0.04 3.93 3.91 1k5kA8 GLN 76 H 0.07 0.10 0.13 -0.55 8.47 8.22 1k5kA8 GLN 76 HA 0.08 0.04 0.39 -0.75 4.36 4.11 1k5kA8 GLN 76 HB2 0.03 -0.05 -0.08 -0.04 2.15 2.01 1k5kA8 GLN 76 HB3 0.05 0.13 0.12 -0.04 2.02 2.27 1k5kA8 GLN 76 HG2 0.06 0.05 -0.08 -0.04 2.40 2.39 1k5kA8 GLN 76 HG3 0.05 0.01 -0.00 -0.04 2.39 2.40 1k5kA8 GLN 76 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 1k5kA8 GLN 76 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 1k5kA8 HIS 77 H 0.15 -0.05 0.10 -0.55 8.41 8.07 1k5kA8 HIS 77 HA 0.14 0.01 0.35 -0.75 4.63 4.37 1k5kA8 HIS 77 HB2 0.10 -0.03 0.04 -0.04 3.26 3.34 1k5kA8 HIS 77 HB3 0.06 0.11 0.28 -0.04 3.20 3.62 1k5kA8 HIS 77 HD2 0.04 -0.01 0.11 -0.04 6.97 7.07 1k5kA8 HIS 77 HE1 0.03 0.19 -0.09 -0.04 7.75 7.84 1k5kA8 ARG 78 H 0.02 -0.19 -0.15 -0.55 8.46 7.60 1k5kA8 ARG 78 HA -0.06 0.19 0.72 -0.75 4.34 4.44 1k5kA8 ARG 78 HB2 0.04 -0.19 -0.51 -0.04 1.90 1.19 1k5kA8 ARG 78 HB3 0.02 0.00 0.01 -0.04 1.80 1.79 1k5kA8 ARG 78 HG2 0.05 0.20 -0.61 -0.04 1.67 1.27 1k5kA8 ARG 78 HG3 0.04 0.04 -0.14 -0.04 1.67 1.57 1k5kA8 ARG 78 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1k5kA8 ARG 78 HD3 0.01 0.07 0.07 -0.04 3.22 3.33 1k5kA8 GLY 79 H 0.05 0.12 -0.07 -0.55 8.43 7.99 1k5kA8 GLY 79 HA2 0.07 0.19 0.42 -0.51 4.01 4.18 1k5kA8 GLY 79 HA3 0.07 0.01 0.38 -0.51 4.01 3.97 1k5kA8 ASP 80 H 0.12 -0.07 0.05 -0.55 8.40 7.95 1k5kA8 ASP 80 HA 0.23 0.06 0.37 -0.75 4.63 4.54 1k5kA8 ASP 80 HB2 0.12 0.11 0.23 -0.04 2.71 3.12 1k5kA8 ASP 80 HB3 0.10 0.11 0.02 -0.04 2.70 2.89 1k5kA8 HIS 81 H 0.31 0.48 0.45 -0.55 8.41 9.11 1k5kA8 HIS 81 HA 0.15 0.06 0.67 -0.75 4.63 4.75 1k5kA8 HIS 81 HB2 0.15 0.10 0.14 -0.04 3.26 3.61 1k5kA8 HIS 81 HB3 0.25 -0.10 -0.16 -0.04 3.20 3.15 1k5kA8 HIS 81 HD2 -0.26 0.23 0.03 -0.04 6.97 6.93 1k5kA8 HIS 81 HE1 0.08 0.13 -0.52 -0.04 7.75 7.39 1k5kA8 PRO 82 HA -0.19 0.40 0.78 -0.51 4.44 4.92 1k5kA8 PRO 82 HB2 0.14 -0.05 -0.35 -0.04 2.28 1.99 1k5kA8 PRO 82 HB3 -0.33 -0.01 -0.01 -0.04 2.02 1.62 1k5kA8 PRO 82 HG2 0.25 0.00 -0.14 -0.04 2.03 2.10 1k5kA8 PRO 82 HG3 0.13 0.31 -0.10 -0.04 2.03 2.33 1k5kA8 PRO 82 HD2 0.24 0.09 0.01 -0.04 3.68 3.97 1k5kA8 PRO 82 HD3 0.77 0.00 0.14 -0.04 3.65 4.51 1k5kA8 THR 83 H 0.05 0.11 0.02 -0.55 8.28 7.91 1k5kA8 THR 83 HA 0.06 0.16 0.56 -0.75 4.39 4.41 1k5kA8 THR 83 HB 0.09 -0.04 0.20 -0.04 4.32 4.53 1k5kA8 THR 83 HG23 0.03 0.00 0.03 -0.04 1.22 1.23 1k5kA8 GLY 84 H 0.09 0.28 -0.44 -0.55 8.43 7.81 1k5kA8 GLY 84 HA2 0.05 0.12 0.35 -0.51 4.01 4.02 1k5kA8 GLY 84 HA3 0.14 0.06 0.12 -0.51 4.01 3.82 1k5kA8 PRO 85 HA 0.06 0.03 0.69 -0.51 4.44 4.71 1k5kA8 PRO 85 HB2 0.00 0.31 0.09 -0.04 2.28 2.64 1k5kA8 PRO 85 HB3 0.03 -0.06 0.02 -0.04 2.02 1.98 1k5kA8 PRO 85 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1k5kA8 PRO 85 HG3 0.01 0.05 -0.06 -0.04 2.03 1.99 1k5kA8 PRO 85 HD2 0.02 0.16 0.07 -0.04 3.68 3.89 1k5kA8 PRO 85 HD3 0.03 0.11 0.03 -0.04 3.65 3.78 1k5kA8 LYS 86 H 0.01 0.16 -0.34 -0.55 8.42 7.69 1k5kA8 LYS 86 HA -0.02 0.15 0.50 -0.75 4.32 4.19 1k5kA8 LYS 86 HB2 -0.02 0.08 -0.61 -0.04 1.87 1.28 1k5kA8 LYS 86 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.63 1k5kA8 LYS 86 HG2 -0.03 -0.07 0.00 -0.04 1.46 1.32 1k5kA8 LYS 86 HG3 -0.03 0.12 0.04 -0.04 1.46 1.55 1k5kA8 LYS 86 HD2 -0.02 0.10 0.15 -0.04 1.69 1.89 1k5kA8 LYS 86 HD3 -0.02 -0.10 0.03 -0.04 1.68 1.55 1k5kA8 LYS 86 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1k5kA8 LYS 86 HE3 -0.01 0.07 0.03 -0.04 2.99 3.03 1k5kA8 GLU 87 H -0.02 0.20 -0.19 -0.55 8.60 8.05 1k5kA8 GLU 87 HA -0.06 0.03 0.11 -0.75 4.29 3.62 1k5kA8 GLU 87 HB2 -0.12 -0.00 0.04 -0.04 2.09 1.97 1k5kA8 GLU 87 HB3 -0.12 0.09 0.20 -0.04 1.99 2.12 1k5kA8 GLU 87 HG2 -0.38 0.03 0.01 -0.04 2.34 1.96 1k5kA8 GLU 87 HG3 -0.68 0.04 -0.02 -0.04 2.34 1.63