============================================================================= 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 -1.176 -4.606 -99.200 -91.000 TRP6 11 1.020 3.753 -0.721 -2.308 -99.200 -91.000 HIS 13 0.900 -2.620 2.068 -0.832 -99.200 -91.000 TYR 26 0.840 2.726 0.600 6.866 -99.200 -91.000 TYR 32 0.840 -12.494 -1.030 -3.062 -99.200 -91.000 HIS 33 0.900 -7.733 -3.224 -0.667 -99.200 -91.000 PHE 38 1.000 -0.218 -1.998 2.127 -99.200 -91.000 TYR 47 0.840 4.590 -3.816 -0.721 -99.200 -91.000 HIS 65 0.900 -10.683 3.751 -4.130 -99.200 -91.000 HIS 77 0.900 3.871 -0.380 -12.414 -99.200 -91.000 HIS 81 0.900 -4.009 -2.824 -2.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k5kA9 MET 1 HA 0.04 -0.00 0.17 -0.75 4.52 3.98 1k5kA9 MET 1 HB2 0.09 -0.28 0.22 -0.04 2.15 2.14 1k5kA9 MET 1 HB3 0.08 0.14 0.11 -0.04 2.03 2.32 1k5kA9 MET 1 HG2 0.14 0.14 0.13 -0.04 2.63 3.00 1k5kA9 MET 1 HG3 0.10 -0.07 0.15 -0.04 2.56 2.70 1k5kA9 MET 1 HE3 0.15 0.03 0.15 -0.04 2.10 2.39 1k5kA9 ASP 2 H 0.04 0.07 0.01 -0.55 8.40 7.97 1k5kA9 ASP 2 HA 0.01 0.04 0.20 -0.75 4.63 4.13 1k5kA9 ASP 2 HB2 0.03 -0.05 -0.03 -0.04 2.71 2.61 1k5kA9 ASP 2 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 1k5kA9 PRO 3 HA 0.00 0.10 0.16 -0.51 4.44 4.19 1k5kA9 PRO 3 HB2 0.01 0.01 0.06 -0.04 2.28 2.31 1k5kA9 PRO 3 HB3 0.01 -0.01 0.03 -0.04 2.02 2.02 1k5kA9 PRO 3 HG2 0.01 0.04 -0.10 -0.04 2.03 1.93 1k5kA9 PRO 3 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 1k5kA9 PRO 3 HD2 0.02 0.17 -0.27 -0.04 3.68 3.55 1k5kA9 PRO 3 HD3 0.02 0.06 0.03 -0.04 3.65 3.71 1k5kA9 VAL 4 H 0.00 0.21 -0.59 -0.55 8.24 7.31 1k5kA9 VAL 4 HA 0.00 0.10 0.67 -0.75 4.13 4.15 1k5kA9 VAL 4 HB -0.00 0.05 0.12 -0.04 2.12 2.24 1k5kA9 VAL 4 HG13 -0.00 -0.03 0.04 -0.04 0.97 0.93 1k5kA9 VAL 4 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 1k5kA9 ASP 5 H -0.01 -0.04 0.07 -0.55 8.40 7.87 1k5kA9 ASP 5 HA -0.01 0.28 0.70 -0.75 4.63 4.84 1k5kA9 ASP 5 HB2 -0.01 0.06 0.06 -0.04 2.71 2.78 1k5kA9 ASP 5 HB3 -0.00 0.05 -0.17 -0.04 2.70 2.53 1k5kA9 PRO 6 HA -0.01 -0.19 0.37 -0.51 4.44 4.10 1k5kA9 PRO 6 HB2 -0.03 0.01 -0.13 -0.04 2.28 2.09 1k5kA9 PRO 6 HB3 -0.02 0.02 0.02 -0.04 2.02 2.00 1k5kA9 PRO 6 HG2 -0.04 0.08 0.03 -0.04 2.03 2.06 1k5kA9 PRO 6 HG3 -0.02 0.06 -0.08 -0.04 2.03 1.95 1k5kA9 PRO 6 HD2 -0.02 -0.00 0.23 -0.04 3.68 3.85 1k5kA9 PRO 6 HD3 -0.02 0.20 -0.20 -0.04 3.65 3.60 1k5kA9 ASN 7 H -0.01 0.05 0.05 -0.55 8.53 8.07 1k5kA9 ASN 7 HA -0.02 0.16 0.61 -0.75 4.76 4.77 1k5kA9 ASN 7 HB2 -0.01 -0.05 0.17 -0.04 2.88 2.94 1k5kA9 ASN 7 HB3 -0.01 0.04 0.08 -0.04 2.79 2.85 1k5kA9 ASN 7 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.99 1k5kA9 ASN 7 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.71 1k5kA9 LEU 8 H -0.02 0.09 -0.02 -0.55 8.37 7.88 1k5kA9 LEU 8 HA -0.04 0.19 0.74 -0.75 4.35 4.49 1k5kA9 LEU 8 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.68 1k5kA9 LEU 8 HB3 -0.02 0.07 0.08 -0.04 1.64 1.72 1k5kA9 LEU 8 HG -0.02 -0.06 -0.22 -0.04 1.64 1.30 1k5kA9 LEU 8 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1k5kA9 LEU 8 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 1k5kA9 GLU 9 H -0.07 0.24 -0.08 -0.55 8.60 8.15 1k5kA9 GLU 9 HA -0.02 0.07 0.26 -0.75 4.29 3.86 1k5kA9 GLU 9 HB2 -0.05 -0.03 -0.10 -0.04 2.09 1.88 1k5kA9 GLU 9 HB3 -0.09 0.02 -0.05 -0.04 1.99 1.82 1k5kA9 GLU 9 HG2 0.00 -0.12 -0.15 -0.04 2.34 2.04 1k5kA9 GLU 9 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1k5kA9 PRO 10 HA 0.11 0.05 0.34 -0.51 4.44 4.42 1k5kA9 PRO 10 HB2 0.02 -0.01 0.09 -0.04 2.28 2.35 1k5kA9 PRO 10 HB3 -0.09 0.01 0.08 -0.04 2.02 1.99 1k5kA9 PRO 10 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1k5kA9 PRO 10 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1k5kA9 PRO 10 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 1k5kA9 PRO 10 HD3 0.00 0.18 0.22 -0.04 3.65 4.01 1k5kA9 TRP 11 H 0.08 0.03 -0.33 -0.55 7.97 7.21 1k5kA9 TRP 11 HA 0.02 0.34 0.08 -0.75 4.62 4.30 1k5kA9 TRP 11 HB2 0.06 0.02 0.16 -0.04 3.23 3.42 1k5kA9 TRP 11 HB3 -0.02 -0.09 0.20 -0.04 3.23 3.27 1k5kA9 TRP 11 HD1 0.06 -0.11 -0.00 -0.04 7.22 7.13 1k5kA9 TRP 11 HE1 -0.00 -0.08 -0.01 -0.04 10.20 10.06 1k5kA9 TRP 11 HE3 -0.24 -0.07 -0.08 -0.04 7.59 7.16 1k5kA9 TRP 11 HZ2 -0.00 0.08 0.01 -0.04 7.44 7.48 1k5kA9 TRP 11 HZ3 -0.52 -0.14 -0.01 -0.04 7.13 6.42 1k5kA9 TRP 11 HH2 -0.92 0.13 -0.03 -0.04 7.19 6.32 1k5kA9 ASN 12 H -0.53 0.41 -0.04 -0.55 8.53 7.82 1k5kA9 ASN 12 HA -0.62 -0.03 0.36 -0.75 4.76 3.72 1k5kA9 ASN 12 HB2 -0.06 0.02 -0.09 -0.04 2.88 2.70 1k5kA9 ASN 12 HB3 -0.14 -0.04 0.04 -0.04 2.79 2.61 1k5kA9 ASN 12 HD21 -0.02 0.01 -0.16 -0.04 7.03 6.82 1k5kA9 ASN 12 HD22 -0.01 -0.03 -0.26 -0.04 7.74 7.40 1k5kA9 HIS 13 H -1.15 0.09 0.04 -0.55 8.41 6.85 1k5kA9 HIS 13 HA -0.22 0.23 0.81 -0.75 4.63 4.69 1k5kA9 HIS 13 HB2 -0.44 0.06 0.02 -0.04 3.26 2.87 1k5kA9 HIS 13 HB3 -0.01 -0.10 0.14 -0.04 3.20 3.18 1k5kA9 HIS 13 HD2 -0.03 0.03 0.03 -0.04 6.97 6.95 1k5kA9 HIS 13 HE1 0.08 0.00 -0.11 -0.04 7.75 7.68 1k5kA9 PRO 14 HA -0.12 -0.01 0.45 -0.51 4.44 4.25 1k5kA9 PRO 14 HB2 -0.07 -0.06 -0.05 -0.04 2.28 2.06 1k5kA9 PRO 14 HB3 -0.10 -0.05 -0.09 -0.04 2.02 1.73 1k5kA9 PRO 14 HG2 -0.04 0.07 0.12 -0.04 2.03 2.14 1k5kA9 PRO 14 HG3 -0.06 -0.03 0.07 -0.04 2.03 1.97 1k5kA9 PRO 14 HD2 0.04 0.21 0.20 -0.04 3.68 4.09 1k5kA9 PRO 14 HD3 -0.06 0.08 -0.15 -0.04 3.65 3.48 1k5kA9 GLY 15 H -0.26 0.12 -0.19 -0.55 8.43 7.56 1k5kA9 GLY 15 HA2 -0.08 0.03 0.83 -0.51 4.01 4.28 1k5kA9 GLY 15 HA3 -0.10 0.16 0.24 -0.51 4.01 3.81 1k5kA9 SER 16 H -0.05 0.34 0.07 -0.55 8.46 8.28 1k5kA9 SER 16 HA 0.07 0.09 0.29 -0.75 4.49 4.18 1k5kA9 SER 16 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1k5kA9 SER 16 HB3 -0.06 0.18 0.41 -0.04 3.93 4.43 1k5kA9 GLN 17 H -0.02 0.41 0.13 -0.55 8.47 8.44 1k5kA9 GLN 17 HA 0.02 -0.10 0.30 -0.75 4.36 3.82 1k5kA9 GLN 17 HB2 -0.02 0.13 -0.03 -0.04 2.15 2.19 1k5kA9 GLN 17 HB3 -0.00 -0.14 0.03 -0.04 2.02 1.87 1k5kA9 GLN 17 HG2 -0.05 0.22 -0.15 -0.04 2.40 2.37 1k5kA9 GLN 17 HG3 -0.06 -0.17 -0.35 -0.04 2.39 1.76 1k5kA9 GLN 17 HE21 -0.18 0.61 0.07 -0.04 6.97 7.42 1k5kA9 GLN 17 HE22 -0.31 -0.11 0.01 -0.04 7.69 7.24 1k5kA9 PRO 18 HA 0.02 -0.08 0.38 -0.51 4.44 4.26 1k5kA9 PRO 18 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 1k5kA9 PRO 18 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 1k5kA9 PRO 18 HG2 0.01 0.06 0.14 -0.04 2.03 2.20 1k5kA9 PRO 18 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1k5kA9 PRO 18 HD2 0.01 0.10 0.31 -0.04 3.68 4.05 1k5kA9 PRO 18 HD3 0.00 0.09 0.15 -0.04 3.65 3.86 1k5kA9 ARG 19 H 0.06 -0.00 0.11 -0.55 8.46 8.08 1k5kA9 ARG 19 HA 0.12 0.08 0.36 -0.75 4.34 4.14 1k5kA9 ARG 19 HB2 0.09 -0.12 0.03 -0.04 1.90 1.86 1k5kA9 ARG 19 HB3 0.07 0.05 0.19 -0.04 1.80 2.08 1k5kA9 ARG 19 HG2 0.19 0.17 0.25 -0.04 1.67 2.24 1k5kA9 ARG 19 HG3 0.31 -0.07 0.11 -0.04 1.67 1.98 1k5kA9 ARG 19 HD2 0.10 -0.03 0.02 -0.04 3.22 3.27 1k5kA9 ARG 19 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.21 1k5kA9 THR 20 H 0.05 0.32 -0.17 -0.55 8.28 7.93 1k5kA9 THR 20 HA 0.02 0.13 0.01 -0.75 4.39 3.80 1k5kA9 THR 20 HB 0.00 0.05 -0.35 -0.04 4.32 3.99 1k5kA9 THR 20 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.02 1k5kA9 PRO 21 HA 0.04 0.11 0.22 -0.51 4.44 4.31 1k5kA9 PRO 21 HB2 0.03 0.12 -0.06 -0.04 2.28 2.33 1k5kA9 PRO 21 HB3 0.07 -0.04 -0.55 -0.04 2.02 1.46 1k5kA9 PRO 21 HG2 -0.01 -0.09 0.08 -0.04 2.03 1.97 1k5kA9 PRO 21 HG3 0.01 0.00 -0.01 -0.04 2.03 1.99 1k5kA9 PRO 21 HD2 0.00 0.20 0.42 -0.04 3.68 4.27 1k5kA9 PRO 21 HD3 0.02 0.01 -0.38 -0.04 3.65 3.26 1k5kA9 CYS 22 H -0.02 0.21 -0.08 -0.55 8.50 8.06 1k5kA9 CYS 22 HA -0.08 0.00 -0.15 -0.75 4.58 3.60 1k5kA9 CYS 22 HB2 -0.04 -0.02 -0.03 -0.04 2.97 2.84 1k5kA9 CYS 22 HB3 -0.04 -0.04 -0.00 -0.04 2.97 2.85 1k5kA9 ASN 23 H -0.03 0.02 -0.12 -0.55 8.53 7.86 1k5kA9 ASN 23 HA -0.02 -0.04 0.33 -0.75 4.76 4.26 1k5kA9 ASN 23 HB2 -0.04 0.37 0.01 -0.04 2.88 3.18 1k5kA9 ASN 23 HB3 -0.02 -0.09 0.00 -0.04 2.79 2.64 1k5kA9 ASN 23 HD21 -0.02 0.07 -0.38 -0.04 7.03 6.65 1k5kA9 ASN 23 HD22 -0.01 0.11 -0.42 -0.04 7.74 7.38 1k5kA9 LYS 24 H -0.02 0.11 0.05 -0.55 8.42 8.01 1k5kA9 LYS 24 HA -0.03 0.14 0.62 -0.75 4.32 4.30 1k5kA9 LYS 24 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.87 1k5kA9 LYS 24 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.86 1k5kA9 LYS 24 HG2 0.00 0.00 0.14 -0.04 1.46 1.56 1k5kA9 LYS 24 HG3 -0.01 0.03 0.07 -0.04 1.46 1.51 1k5kA9 LYS 24 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1k5kA9 LYS 24 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1k5kA9 LYS 24 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1k5kA9 LYS 24 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1k5kA9 CYS 25 H -0.04 0.50 -0.71 -0.55 8.50 7.70 1k5kA9 CYS 25 HA 0.04 0.00 0.37 -0.75 4.58 4.25 1k5kA9 CYS 25 HB2 0.03 0.10 -0.13 -0.04 2.97 2.92 1k5kA9 CYS 25 HB3 0.03 -0.01 -0.23 -0.04 2.97 2.71 1k5kA9 TYR 26 H 0.26 0.04 0.08 -0.55 8.29 8.11 1k5kA9 TYR 26 HA 0.13 0.34 0.64 -0.75 4.56 4.91 1k5kA9 TYR 26 HB2 0.14 -0.11 0.13 -0.04 3.06 3.18 1k5kA9 TYR 26 HB3 0.36 0.02 -0.06 -0.04 2.98 3.26 1k5kA9 TYR 26 HD2 -0.03 -0.01 0.02 -0.04 7.15 7.09 1k5kA9 TYR 26 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 1k5kA9 CYS 27 H 0.23 0.29 0.10 -0.55 8.50 8.56 1k5kA9 CYS 27 HA -0.16 0.30 0.20 -0.75 4.58 4.16 1k5kA9 CYS 27 HB2 -0.52 0.10 -0.07 -0.04 2.97 2.43 1k5kA9 CYS 27 HB3 -0.06 -0.09 0.18 -0.04 2.97 2.96 1k5kA9 LYS 28 H 0.01 0.29 0.03 -0.55 8.42 8.20 1k5kA9 LYS 28 HA 0.00 -0.11 0.31 -0.75 4.32 3.76 1k5kA9 LYS 28 HB2 0.02 -0.01 -0.47 -0.04 1.87 1.37 1k5kA9 LYS 28 HB3 -0.00 0.15 -0.16 -0.04 1.79 1.73 1k5kA9 LYS 28 HG2 0.01 -0.08 -0.06 -0.04 1.46 1.29 1k5kA9 LYS 28 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.24 1k5kA9 LYS 28 HD2 -0.00 0.27 -0.24 -0.04 1.69 1.67 1k5kA9 LYS 28 HD3 0.00 -0.11 -0.06 -0.04 1.68 1.47 1k5kA9 LYS 28 HE2 -0.00 -0.09 -0.04 -0.04 2.99 2.82 1k5kA9 LYS 28 HE3 -0.00 -0.09 -0.06 -0.04 2.99 2.79 1k5kA9 LYS 29 H -0.02 0.00 0.04 -0.55 8.42 7.90 1k5kA9 LYS 29 HA -0.05 0.06 0.27 -0.75 4.32 3.85 1k5kA9 LYS 29 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 1k5kA9 LYS 29 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 1k5kA9 LYS 29 HG2 -0.05 0.12 -0.01 -0.04 1.46 1.48 1k5kA9 LYS 29 HG3 -0.04 -0.03 -0.01 -0.04 1.46 1.33 1k5kA9 LYS 29 HD2 -0.02 -0.07 -0.09 -0.04 1.69 1.48 1k5kA9 LYS 29 HD3 -0.02 0.08 -0.32 -0.04 1.68 1.38 1k5kA9 LYS 29 HE2 -0.02 -0.00 -0.28 -0.04 2.99 2.65 1k5kA9 LYS 29 HE3 -0.02 -0.08 -0.08 -0.04 2.99 2.77 1k5kA9 CYS 30 H -0.04 0.19 0.02 -0.55 8.50 8.13 1k5kA9 CYS 30 HA -0.01 0.13 0.26 -0.75 4.58 4.21 1k5kA9 CYS 30 HB2 -0.01 0.23 -0.04 -0.04 2.97 3.11 1k5kA9 CYS 30 HB3 -0.00 -0.17 0.04 -0.04 2.97 2.80 1k5kA9 CYS 31 H 0.00 0.04 0.05 -0.55 8.50 8.05 1k5kA9 CYS 31 HA -0.01 0.10 0.28 -0.75 4.58 4.20 1k5kA9 CYS 31 HB2 0.01 0.06 0.07 -0.04 2.97 3.07 1k5kA9 CYS 31 HB3 0.02 -0.03 0.17 -0.04 2.97 3.09 1k5kA9 TYR 32 H 0.04 0.10 0.10 -0.55 8.29 7.99 1k5kA9 TYR 32 HA -0.10 0.01 0.31 -0.75 4.56 4.03 1k5kA9 TYR 32 HB2 -0.10 -0.02 0.09 -0.04 3.06 2.99 1k5kA9 TYR 32 HB3 -0.23 0.01 0.15 -0.04 2.98 2.87 1k5kA9 TYR 32 HD2 -0.40 0.01 -0.03 -0.04 7.15 6.69 1k5kA9 TYR 32 HE2 -0.11 0.03 -0.02 -0.04 6.85 6.72 1k5kA9 HIS 33 H -0.50 0.14 0.12 -0.55 8.41 7.62 1k5kA9 HIS 33 HA -1.54 -0.06 -0.16 -0.75 4.63 2.12 1k5kA9 HIS 33 HB2 -0.38 0.18 0.23 -0.04 3.26 3.26 1k5kA9 HIS 33 HB3 -0.32 -0.08 -0.01 -0.04 3.20 2.75 1k5kA9 HIS 33 HD2 -0.38 0.05 0.05 -0.04 6.97 6.65 1k5kA9 HIS 33 HE1 -0.40 0.25 -0.20 -0.04 7.75 7.35 1k5kA9 CYS 34 H -1.39 0.07 0.03 -0.55 8.50 6.67 1k5kA9 CYS 34 HA -0.24 0.04 0.50 -0.75 4.58 4.13 1k5kA9 CYS 34 HB2 0.10 0.01 0.13 -0.04 2.97 3.17 1k5kA9 CYS 34 HB3 -0.09 -0.22 0.18 -0.04 2.97 2.80 1k5kA9 GLN 35 H -0.10 0.06 0.16 -0.55 8.47 8.04 1k5kA9 GLN 35 HA -0.01 -0.02 0.39 -0.75 4.36 3.97 1k5kA9 GLN 35 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.02 1k5kA9 GLN 35 HB3 0.01 0.08 -0.11 -0.04 2.02 1.95 1k5kA9 GLN 35 HG2 0.02 0.00 -0.02 -0.04 2.40 2.35 1k5kA9 GLN 35 HG3 0.03 0.02 -0.07 -0.04 2.39 2.33 1k5kA9 GLN 35 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1k5kA9 GLN 35 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1k5kA9 MET 36 H 0.08 0.20 0.26 -0.55 8.47 8.46 1k5kA9 MET 36 HA 0.16 0.13 0.43 -0.75 4.52 4.49 1k5kA9 MET 36 HB2 0.08 -0.05 -0.01 -0.04 2.15 2.13 1k5kA9 MET 36 HB3 0.05 -0.02 -0.27 -0.04 2.03 1.76 1k5kA9 MET 36 HG2 0.07 -0.00 0.02 -0.04 2.63 2.67 1k5kA9 MET 36 HG3 0.09 0.04 0.02 -0.04 2.56 2.67 1k5kA9 MET 36 HE3 0.03 -0.00 -0.02 -0.04 2.10 2.07 1k5kA9 CYS 37 H 0.03 0.18 0.24 -0.55 8.50 8.41 1k5kA9 CYS 37 HA -0.15 0.11 0.39 -0.75 4.58 4.18 1k5kA9 CYS 37 HB2 0.01 0.03 0.16 -0.04 2.97 3.13 1k5kA9 CYS 37 HB3 0.05 -0.12 0.18 -0.04 2.97 3.03 1k5kA9 PHE 38 H 0.14 0.05 -0.05 -0.55 8.34 7.93 1k5kA9 PHE 38 HA 0.24 0.13 0.19 -0.75 4.62 4.43 1k5kA9 PHE 38 HB2 0.11 -0.06 0.01 -0.04 3.15 3.17 1k5kA9 PHE 38 HB3 0.23 -0.07 -0.05 -0.04 3.06 3.13 1k5kA9 PHE 38 HD2 0.37 -0.10 -0.08 -0.04 7.28 7.43 1k5kA9 PHE 38 HE2 0.35 -0.10 -0.04 -0.04 7.38 7.55 1k5kA9 PHE 38 HZ -0.00 0.17 -0.05 -0.04 7.32 7.40 1k5kA9 ILE 39 H 0.19 0.26 0.01 -0.55 8.25 8.16 1k5kA9 ILE 39 HA -0.10 0.11 0.82 -0.75 4.18 4.26 1k5kA9 ILE 39 HB -0.07 -0.01 -0.01 -0.04 1.89 1.75 1k5kA9 ILE 39 HG12 0.03 -0.00 0.02 -0.04 1.49 1.50 1k5kA9 ILE 39 HG13 0.09 -0.01 0.00 -0.04 1.21 1.25 1k5kA9 ILE 39 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1k5kA9 ILE 39 HD13 0.07 0.04 0.13 -0.04 0.88 1.08 1k5kA9 THR 40 H -0.31 0.17 0.01 -0.55 8.28 7.60 1k5kA9 THR 40 HA -1.83 0.14 0.09 -0.75 4.39 2.04 1k5kA9 THR 40 HB -0.48 -0.02 -0.14 -0.04 4.32 3.64 1k5kA9 THR 40 HG23 -0.35 0.03 -0.08 -0.04 1.22 0.79 1k5kA9 LYS 41 H -0.62 0.49 0.30 -0.55 8.42 8.04 1k5kA9 LYS 41 HA -0.18 0.04 0.79 -0.75 4.32 4.22 1k5kA9 LYS 41 HB2 -0.08 -0.02 0.05 -0.04 1.87 1.78 1k5kA9 LYS 41 HB3 -0.12 0.00 0.04 -0.04 1.79 1.68 1k5kA9 LYS 41 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.37 1k5kA9 LYS 41 HG3 -0.15 0.12 0.04 -0.04 1.46 1.42 1k5kA9 LYS 41 HD2 -0.17 0.03 0.23 -0.04 1.69 1.74 1k5kA9 LYS 41 HD3 -0.03 -0.12 0.12 -0.04 1.68 1.62 1k5kA9 LYS 41 HE2 0.08 -0.04 0.15 -0.04 2.99 3.14 1k5kA9 LYS 41 HE3 0.04 0.21 0.16 -0.04 2.99 3.36 1k5kA9 GLY 42 H -0.11 0.13 0.03 -0.55 8.43 7.94 1k5kA9 GLY 42 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.76 1k5kA9 GLY 42 HA3 -0.04 0.17 0.66 -0.51 4.01 4.29 1k5kA9 LEU 43 H -0.03 0.11 0.01 -0.55 8.37 7.91 1k5kA9 LEU 43 HA -0.01 0.22 0.10 -0.75 4.35 3.91 1k5kA9 LEU 43 HB2 -0.03 -0.00 0.15 -0.04 1.64 1.72 1k5kA9 LEU 43 HB3 -0.03 0.04 0.03 -0.04 1.64 1.63 1k5kA9 LEU 43 HG -0.08 -0.07 -0.08 -0.04 1.64 1.37 1k5kA9 LEU 43 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.82 1k5kA9 LEU 43 HD23 -0.12 -0.01 -0.32 -0.04 0.89 0.40 1k5kA9 GLY 44 H 0.03 0.39 0.08 -0.55 8.43 8.39 1k5kA9 GLY 44 HA2 0.03 0.08 0.48 -0.51 4.01 4.09 1k5kA9 GLY 44 HA3 0.06 0.02 0.38 -0.51 4.01 3.96 1k5kA9 ILE 45 H 0.08 -0.03 0.20 -0.55 8.25 7.95 1k5kA9 ILE 45 HA 0.04 0.15 0.60 -0.75 4.18 4.22 1k5kA9 ILE 45 HB 0.05 -0.21 0.11 -0.04 1.89 1.79 1k5kA9 ILE 45 HG12 0.03 0.07 0.05 -0.04 1.49 1.59 1k5kA9 ILE 45 HG13 0.03 0.04 -0.40 -0.04 1.21 0.85 1k5kA9 ILE 45 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 1k5kA9 ILE 45 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 1k5kA9 SER 46 H 0.12 0.04 0.21 -0.55 8.46 8.27 1k5kA9 SER 46 HA 0.13 0.06 0.69 -0.75 4.49 4.61 1k5kA9 SER 46 HB2 0.18 0.14 0.07 -0.04 3.95 4.31 1k5kA9 SER 46 HB3 0.11 0.06 0.15 -0.04 3.93 4.20 1k5kA9 TYR 47 H 0.05 0.06 0.04 -0.55 8.29 7.89 1k5kA9 TYR 47 HA -0.21 0.19 0.76 -0.75 4.56 4.55 1k5kA9 TYR 47 HB2 -0.31 0.09 -0.06 -0.04 3.06 2.74 1k5kA9 TYR 47 HB3 -0.28 -0.08 -0.22 -0.04 2.98 2.37 1k5kA9 TYR 47 HD2 -0.63 0.14 -0.09 -0.04 7.15 6.54 1k5kA9 TYR 47 HE2 -0.74 0.04 -0.01 -0.04 6.85 6.09 1k5kA9 GLY 48 H -0.05 0.23 -0.02 -0.55 8.43 8.04 1k5kA9 GLY 48 HA2 -0.03 0.02 0.54 -0.51 4.01 4.03 1k5kA9 GLY 48 HA3 -0.01 0.04 -0.12 -0.51 4.01 3.40 1k5kA9 ARG 49 H -0.04 0.11 0.01 -0.55 8.46 7.99 1k5kA9 ARG 49 HA -0.05 0.17 0.61 -0.75 4.34 4.32 1k5kA9 ARG 49 HB2 -0.05 -0.00 0.07 -0.04 1.90 1.87 1k5kA9 ARG 49 HB3 -0.04 -0.05 0.16 -0.04 1.80 1.83 1k5kA9 ARG 49 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.55 1k5kA9 ARG 49 HG3 -0.03 0.03 0.03 -0.04 1.67 1.65 1k5kA9 ARG 49 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.15 1k5kA9 ARG 49 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.15 1k5kA9 LYS 50 H -0.02 0.06 -0.01 -0.55 8.42 7.89 1k5kA9 LYS 50 HA -0.01 0.28 0.59 -0.75 4.32 4.43 1k5kA9 LYS 50 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1k5kA9 LYS 50 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.87 1k5kA9 LYS 50 HG2 -0.00 0.02 0.09 -0.04 1.46 1.52 1k5kA9 LYS 50 HG3 -0.00 0.06 0.06 -0.04 1.46 1.53 1k5kA9 LYS 50 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1k5kA9 LYS 50 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 1k5kA9 LYS 50 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1k5kA9 LYS 50 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1k5kA9 LYS 51 H -0.01 0.32 -0.70 -0.55 8.42 7.48 1k5kA9 LYS 51 HA 0.01 0.10 0.17 -0.75 4.32 3.85 1k5kA9 LYS 51 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 1k5kA9 LYS 51 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 1k5kA9 LYS 51 HG2 0.01 0.02 0.13 -0.04 1.46 1.58 1k5kA9 LYS 51 HG3 -0.00 -0.15 -0.34 -0.04 1.46 0.93 1k5kA9 LYS 51 HD2 0.01 -0.04 -0.16 -0.04 1.69 1.46 1k5kA9 LYS 51 HD3 0.02 0.07 0.12 -0.04 1.68 1.85 1k5kA9 LYS 51 HE2 0.01 -0.09 0.06 -0.04 2.99 2.92 1k5kA9 LYS 51 HE3 -0.00 -0.14 0.01 -0.04 2.99 2.82 1k5kA9 ARG 52 H 0.03 0.45 0.02 -0.55 8.46 8.41 1k5kA9 ARG 52 HA 0.06 0.20 0.35 -0.75 4.34 4.18 1k5kA9 ARG 52 HB2 -0.03 -0.03 -0.23 -0.04 1.90 1.56 1k5kA9 ARG 52 HB3 0.00 0.08 -0.13 -0.04 1.80 1.71 1k5kA9 ARG 52 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1k5kA9 ARG 52 HG3 -0.18 0.17 0.05 -0.04 1.67 1.67 1k5kA9 ARG 52 HD2 -0.37 -0.06 0.02 -0.04 3.22 2.77 1k5kA9 ARG 52 HD3 -0.15 0.05 0.06 -0.04 3.22 3.14 1k5kA9 ARG 53 H 0.10 0.16 0.12 -0.55 8.46 8.29 1k5kA9 ARG 53 HA 0.10 0.24 0.78 -0.75 4.34 4.70 1k5kA9 ARG 53 HB2 0.05 0.03 -0.21 -0.04 1.90 1.72 1k5kA9 ARG 53 HB3 0.04 -0.07 -0.09 -0.04 1.80 1.64 1k5kA9 ARG 53 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.57 1k5kA9 ARG 53 HG3 0.03 0.08 0.06 -0.04 1.67 1.80 1k5kA9 ARG 53 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1k5kA9 ARG 53 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 1k5kA9 GLN 54 H -0.00 0.17 0.05 -0.55 8.47 8.14 1k5kA9 GLN 54 HA -0.09 0.11 0.72 -0.75 4.36 4.35 1k5kA9 GLN 54 HB2 -0.45 0.03 -0.20 -0.04 2.15 1.49 1k5kA9 GLN 54 HB3 -0.18 -0.04 0.09 -0.04 2.02 1.85 1k5kA9 GLN 54 HG2 -0.19 -0.07 -0.21 -0.04 2.40 1.88 1k5kA9 GLN 54 HG3 -0.37 0.10 0.03 -0.04 2.39 2.11 1k5kA9 GLN 54 HE21 -0.37 0.53 -0.03 -0.04 6.97 7.06 1k5kA9 GLN 54 HE22 -0.26 -0.16 -0.28 -0.04 7.69 6.95 1k5kA9 ARG 55 H -0.05 0.20 0.09 -0.55 8.46 8.14 1k5kA9 ARG 55 HA -0.03 0.14 0.83 -0.75 4.34 4.52 1k5kA9 ARG 55 HB2 -0.01 -0.08 -0.21 -0.04 1.90 1.56 1k5kA9 ARG 55 HB3 -0.02 -0.00 -0.02 -0.04 1.80 1.72 1k5kA9 ARG 55 HG2 -0.02 0.20 -0.13 -0.04 1.67 1.68 1k5kA9 ARG 55 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.57 1k5kA9 ARG 55 HD2 -0.00 -0.12 -0.15 -0.04 3.22 2.90 1k5kA9 ARG 55 HD3 -0.01 0.04 -0.20 -0.04 3.22 3.00 1k5kA9 ARG 56 H -0.03 0.17 0.18 -0.55 8.46 8.23 1k5kA9 ARG 56 HA -0.03 0.09 0.69 -0.75 4.34 4.34 1k5kA9 ARG 56 HB2 -0.03 -0.06 0.01 -0.04 1.90 1.78 1k5kA9 ARG 56 HB3 -0.02 0.00 0.01 -0.04 1.80 1.75 1k5kA9 ARG 56 HG2 -0.01 0.14 -0.10 -0.04 1.67 1.66 1k5kA9 ARG 56 HG3 -0.01 -0.14 -0.01 -0.04 1.67 1.47 1k5kA9 ARG 56 HD2 -0.01 -0.11 -0.07 -0.04 3.22 2.99 1k5kA9 ARG 56 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1k5kA9 ARG 57 H -0.01 0.12 0.15 -0.55 8.46 8.16 1k5kA9 ARG 57 HA -0.01 0.07 0.53 -0.75 4.34 4.17 1k5kA9 ARG 57 HB2 -0.01 0.29 -0.46 -0.04 1.90 1.68 1k5kA9 ARG 57 HB3 -0.01 0.13 -0.17 -0.04 1.80 1.70 1k5kA9 ARG 57 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.58 1k5kA9 ARG 57 HG3 -0.01 -0.16 -0.28 -0.04 1.67 1.17 1k5kA9 ARG 57 HD2 -0.01 -0.02 -0.24 -0.04 3.22 2.91 1k5kA9 ARG 57 HD3 -0.01 -0.01 -0.33 -0.04 3.22 2.84 1k5kA9 PRO 58 HA -0.00 0.06 0.43 -0.51 4.44 4.41 1k5kA9 PRO 58 HB2 -0.01 -0.06 0.14 -0.04 2.28 2.31 1k5kA9 PRO 58 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.05 1k5kA9 PRO 58 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.07 1k5kA9 PRO 58 HG3 -0.01 0.11 0.22 -0.04 2.03 2.30 1k5kA9 PRO 58 HD2 -0.01 0.16 0.30 -0.04 3.68 4.09 1k5kA9 PRO 58 HD3 -0.01 0.04 0.09 -0.04 3.65 3.73 1k5kA9 PRO 59 HA 0.00 0.12 0.39 -0.51 4.44 4.44 1k5kA9 PRO 59 HB2 0.00 -0.10 0.11 -0.04 2.28 2.25 1k5kA9 PRO 59 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1k5kA9 PRO 59 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 1k5kA9 PRO 59 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1k5kA9 PRO 59 HD2 -0.00 0.01 0.21 -0.04 3.68 3.86 1k5kA9 PRO 59 HD3 -0.00 0.09 0.21 -0.04 3.65 3.90 1k5kA9 GLN 60 H 0.03 0.55 0.03 -0.55 8.47 8.53 1k5kA9 GLN 60 HA 0.01 -0.07 0.26 -0.75 4.36 3.80 1k5kA9 GLN 60 HB2 0.01 0.05 -0.44 -0.04 2.15 1.73 1k5kA9 GLN 60 HB3 0.03 0.11 -0.35 -0.04 2.02 1.77 1k5kA9 GLN 60 HG2 -0.00 0.11 -0.06 -0.04 2.40 2.41 1k5kA9 GLN 60 HG3 0.00 -0.21 -0.22 -0.04 2.39 1.92 1k5kA9 GLN 60 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1k5kA9 GLN 60 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1k5kA9 GLY 61 H -0.01 0.07 0.06 -0.55 8.43 8.01 1k5kA9 GLY 61 HA2 -0.00 0.17 0.73 -0.51 4.01 4.39 1k5kA9 GLY 61 HA3 -0.06 -0.02 0.38 -0.51 4.01 3.81 1k5kA9 ASN 62 H -0.05 0.14 0.08 -0.55 8.53 8.16 1k5kA9 ASN 62 HA -0.06 -0.06 0.26 -0.75 4.76 4.15 1k5kA9 ASN 62 HB2 -0.04 0.08 0.06 -0.04 2.88 2.94 1k5kA9 ASN 62 HB3 -0.05 0.03 -0.05 -0.04 2.79 2.68 1k5kA9 ASN 62 HD21 -0.06 -0.04 -0.22 -0.04 7.03 6.67 1k5kA9 ASN 62 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 1k5kA9 GLN 63 H -0.00 0.04 -0.13 -0.55 8.47 7.83 1k5kA9 GLN 63 HA -0.02 0.17 0.40 -0.75 4.36 4.16 1k5kA9 GLN 63 HB2 -0.01 0.01 0.16 -0.04 2.15 2.27 1k5kA9 GLN 63 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 1k5kA9 GLN 63 HG2 0.05 -0.06 0.16 -0.04 2.40 2.52 1k5kA9 GLN 63 HG3 -0.01 0.15 0.20 -0.04 2.39 2.68 1k5kA9 GLN 63 HE21 -0.05 -0.10 0.07 -0.04 6.97 6.85 1k5kA9 GLN 63 HE22 -0.03 0.41 0.14 -0.04 7.69 8.17 1k5kA9 ALA 64 H 0.14 0.22 -0.68 -0.55 8.40 7.54 1k5kA9 ALA 64 HA 0.33 0.16 0.69 -0.75 4.34 4.77 1k5kA9 ALA 64 HB3 0.17 0.03 0.02 -0.04 1.41 1.59 1k5kA9 HIS 65 H 0.39 0.20 0.09 -0.55 8.41 8.54 1k5kA9 HIS 65 HA 0.23 0.17 0.64 -0.75 4.63 4.92 1k5kA9 HIS 65 HB2 0.07 -0.11 0.11 -0.04 3.26 3.29 1k5kA9 HIS 65 HB3 0.15 -0.06 -0.03 -0.04 3.20 3.22 1k5kA9 HIS 65 HD2 0.11 0.08 -0.02 -0.04 6.97 7.09 1k5kA9 HIS 65 HE1 -0.04 -0.03 0.01 -0.04 7.75 7.65 1k5kA9 GLN 66 H 0.09 -0.05 0.10 -0.55 8.47 8.06 1k5kA9 GLN 66 HA 0.08 -0.01 0.05 -0.75 4.36 3.74 1k5kA9 GLN 66 HB2 -0.03 -0.33 0.05 -0.04 2.15 1.80 1k5kA9 GLN 66 HB3 -0.15 0.22 -0.10 -0.04 2.02 1.95 1k5kA9 GLN 66 HG2 -0.12 0.09 -0.44 -0.04 2.40 1.89 1k5kA9 GLN 66 HG3 -0.04 0.04 -0.19 -0.04 2.39 2.16 1k5kA9 GLN 66 HE21 -0.13 0.27 -0.24 -0.04 6.97 6.83 1k5kA9 GLN 66 HE22 -0.06 -0.10 -0.12 -0.04 7.69 7.37 1k5kA9 ASP 67 H -0.01 0.06 0.07 -0.55 8.40 7.97 1k5kA9 ASP 67 HA -0.37 0.21 0.65 -0.75 4.63 4.37 1k5kA9 ASP 67 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.68 1k5kA9 ASP 67 HB3 0.19 -0.17 0.08 -0.04 2.70 2.76 1k5kA9 PRO 68 HA 0.11 0.31 0.59 -0.51 4.44 4.95 1k5kA9 PRO 68 HB2 -0.44 0.08 0.08 -0.04 2.28 1.97 1k5kA9 PRO 68 HB3 0.11 -0.11 0.06 -0.04 2.02 2.04 1k5kA9 PRO 68 HG2 -0.10 0.37 -0.01 -0.04 2.03 2.25 1k5kA9 PRO 68 HG3 -0.00 -0.43 -0.22 -0.04 2.03 1.34 1k5kA9 PRO 68 HD2 -0.03 0.35 0.11 -0.04 3.68 4.07 1k5kA9 PRO 68 HD3 0.05 -0.03 0.25 -0.04 3.65 3.88 1k5kA9 LEU 69 H -0.25 0.11 0.10 -0.55 8.37 7.78 1k5kA9 LEU 69 HA -0.03 0.08 0.51 -0.75 4.35 4.15 1k5kA9 LEU 69 HB2 0.19 -0.01 -0.01 -0.04 1.64 1.77 1k5kA9 LEU 69 HB3 0.06 -0.08 -0.12 -0.04 1.64 1.47 1k5kA9 LEU 69 HG 0.12 0.27 -0.45 -0.04 1.64 1.53 1k5kA9 LEU 69 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 1k5kA9 LEU 69 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 1k5kA9 PRO 70 HA -0.01 0.04 0.46 -0.51 4.44 4.41 1k5kA9 PRO 70 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 1k5kA9 PRO 70 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1k5kA9 PRO 70 HG2 -0.11 0.03 0.17 -0.04 2.03 2.08 1k5kA9 PRO 70 HG3 -0.07 0.15 0.17 -0.04 2.03 2.24 1k5kA9 PRO 70 HD2 -0.43 -0.10 0.16 -0.04 3.68 3.27 1k5kA9 PRO 70 HD3 -0.27 0.14 0.17 -0.04 3.65 3.66 1k5kA9 GLU 71 H -0.01 0.13 0.10 -0.55 8.60 8.27 1k5kA9 GLU 71 HA -0.01 0.09 0.56 -0.75 4.29 4.18 1k5kA9 GLU 71 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 1k5kA9 GLU 71 HB3 -0.01 0.05 0.12 -0.04 1.99 2.10 1k5kA9 GLU 71 HG2 -0.00 0.01 0.08 -0.04 2.34 2.38 1k5kA9 GLU 71 HG3 -0.01 0.00 0.09 -0.04 2.34 2.39 1k5kA9 GLN 72 H -0.02 0.54 -0.63 -0.55 8.47 7.82 1k5kA9 GLN 72 HA 0.00 0.15 0.65 -0.75 4.36 4.41 1k5kA9 GLN 72 HB2 -0.00 0.03 0.04 -0.04 2.15 2.18 1k5kA9 GLN 72 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1k5kA9 GLN 72 HG2 0.01 0.03 -0.09 -0.04 2.40 2.31 1k5kA9 GLN 72 HG3 0.00 -0.06 -0.50 -0.04 2.39 1.79 1k5kA9 GLN 72 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 1k5kA9 GLN 72 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1k5kA9 PRO 73 HA 0.03 0.06 0.17 -0.51 4.44 4.19 1k5kA9 PRO 73 HB2 0.03 0.04 0.12 -0.04 2.28 2.42 1k5kA9 PRO 73 HB3 0.03 -0.01 0.04 -0.04 2.02 2.04 1k5kA9 PRO 73 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 1k5kA9 PRO 73 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 1k5kA9 PRO 73 HD2 0.01 0.13 0.07 -0.04 3.68 3.84 1k5kA9 PRO 73 HD3 0.01 0.12 -0.20 -0.04 3.65 3.54 1k5kA9 SER 74 H 0.03 0.22 0.21 -0.55 8.46 8.37 1k5kA9 SER 74 HA 0.03 0.15 0.58 -0.75 4.49 4.50 1k5kA9 SER 74 HB2 0.02 0.09 -0.35 -0.04 3.95 3.67 1k5kA9 SER 74 HB3 0.02 0.08 -0.09 -0.04 3.93 3.90 1k5kA9 SER 75 H 0.03 0.18 0.09 -0.55 8.46 8.22 1k5kA9 SER 75 HA 0.05 0.11 0.71 -0.75 4.49 4.61 1k5kA9 SER 75 HB2 0.03 0.03 0.01 -0.04 3.95 3.98 1k5kA9 SER 75 HB3 0.03 0.02 -0.05 -0.04 3.93 3.90 1k5kA9 GLN 76 H 0.07 0.12 0.11 -0.55 8.47 8.23 1k5kA9 GLN 76 HA 0.09 0.02 0.43 -0.75 4.36 4.14 1k5kA9 GLN 76 HB2 0.04 -0.05 -0.15 -0.04 2.15 1.94 1k5kA9 GLN 76 HB3 0.05 0.16 -0.03 -0.04 2.02 2.16 1k5kA9 GLN 76 HG2 0.06 0.04 -0.02 -0.04 2.40 2.44 1k5kA9 GLN 76 HG3 0.04 0.00 0.02 -0.04 2.39 2.41 1k5kA9 GLN 76 HE21 0.03 0.04 -0.00 -0.04 6.97 6.99 1k5kA9 GLN 76 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1k5kA9 HIS 77 H 0.15 -0.01 0.14 -0.55 8.41 8.15 1k5kA9 HIS 77 HA 0.13 -0.00 0.37 -0.75 4.63 4.37 1k5kA9 HIS 77 HB2 0.09 -0.03 -0.03 -0.04 3.26 3.26 1k5kA9 HIS 77 HB3 0.06 0.12 0.25 -0.04 3.20 3.59 1k5kA9 HIS 77 HD2 0.04 -0.00 0.17 -0.04 6.97 7.13 1k5kA9 HIS 77 HE1 0.04 0.09 -0.06 -0.04 7.75 7.78 1k5kA9 ARG 78 H 0.01 -0.16 -0.24 -0.55 8.46 7.53 1k5kA9 ARG 78 HA -0.06 0.16 0.69 -0.75 4.34 4.38 1k5kA9 ARG 78 HB2 0.03 -0.17 -0.59 -0.04 1.90 1.13 1k5kA9 ARG 78 HB3 0.01 0.16 0.00 -0.04 1.80 1.93 1k5kA9 ARG 78 HG2 0.05 0.20 -0.58 -0.04 1.67 1.30 1k5kA9 ARG 78 HG3 0.04 -0.02 -0.22 -0.04 1.67 1.43 1k5kA9 ARG 78 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1k5kA9 ARG 78 HD3 0.02 0.07 -0.01 -0.04 3.22 3.27 1k5kA9 GLY 79 H 0.04 0.24 -0.02 -0.55 8.43 8.14 1k5kA9 GLY 79 HA2 0.05 0.21 0.61 -0.51 4.01 4.36 1k5kA9 GLY 79 HA3 0.06 -0.02 0.40 -0.51 4.01 3.94 1k5kA9 ASP 80 H 0.10 0.07 0.05 -0.55 8.40 8.07 1k5kA9 ASP 80 HA 0.20 0.06 0.32 -0.75 4.63 4.46 1k5kA9 ASP 80 HB2 0.12 0.08 0.21 -0.04 2.71 3.07 1k5kA9 ASP 80 HB3 0.10 0.17 -0.17 -0.04 2.70 2.76 1k5kA9 HIS 81 H 0.29 0.14 -0.16 -0.55 8.41 8.15 1k5kA9 HIS 81 HA 0.14 0.03 0.46 -0.75 4.63 4.51 1k5kA9 HIS 81 HB2 0.12 0.04 0.13 -0.04 3.26 3.52 1k5kA9 HIS 81 HB3 0.22 -0.05 -0.22 -0.04 3.20 3.11 1k5kA9 HIS 81 HD2 -0.29 0.19 -0.01 -0.04 6.97 6.81 1k5kA9 HIS 81 HE1 -0.03 0.33 -0.19 -0.04 7.75 7.82 1k5kA9 PRO 82 HA -0.15 0.35 0.77 -0.51 4.44 4.89 1k5kA9 PRO 82 HB2 0.23 -0.04 -0.37 -0.04 2.28 2.06 1k5kA9 PRO 82 HB3 -0.10 0.03 -0.01 -0.04 2.02 1.91 1k5kA9 PRO 82 HG2 0.30 0.05 -0.13 -0.04 2.03 2.21 1k5kA9 PRO 82 HG3 0.40 0.34 -0.09 -0.04 2.03 2.64 1k5kA9 PRO 82 HD2 0.25 0.02 -0.03 -0.04 3.68 3.88 1k5kA9 PRO 82 HD3 0.65 -0.07 0.09 -0.04 3.65 4.28 1k5kA9 THR 83 H 0.12 0.09 0.04 -0.55 8.28 7.98 1k5kA9 THR 83 HA 0.06 0.16 0.65 -0.75 4.39 4.50 1k5kA9 THR 83 HB 0.04 -0.04 0.20 -0.04 4.32 4.48 1k5kA9 THR 83 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1k5kA9 GLY 84 H 0.09 0.31 -0.45 -0.55 8.43 7.84 1k5kA9 GLY 84 HA2 0.05 0.14 0.41 -0.51 4.01 4.10 1k5kA9 GLY 84 HA3 0.15 0.00 0.02 -0.51 4.01 3.68 1k5kA9 PRO 85 HA 0.04 0.04 0.77 -0.51 4.44 4.78 1k5kA9 PRO 85 HB2 -0.00 0.21 0.06 -0.04 2.28 2.51 1k5kA9 PRO 85 HB3 0.02 -0.06 -0.08 -0.04 2.02 1.86 1k5kA9 PRO 85 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1k5kA9 PRO 85 HG3 0.01 0.05 -0.05 -0.04 2.03 2.00 1k5kA9 PRO 85 HD2 0.01 0.16 0.09 -0.04 3.68 3.90 1k5kA9 PRO 85 HD3 0.03 0.08 0.03 -0.04 3.65 3.75 1k5kA9 LYS 86 H -0.00 0.14 -0.19 -0.55 8.42 7.81 1k5kA9 LYS 86 HA -0.03 0.20 0.54 -0.75 4.32 4.28 1k5kA9 LYS 86 HB2 -0.02 0.03 -0.55 -0.04 1.87 1.29 1k5kA9 LYS 86 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 1k5kA9 LYS 86 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.36 1k5kA9 LYS 86 HG3 -0.03 0.16 0.03 -0.04 1.46 1.58 1k5kA9 LYS 86 HD2 -0.01 -0.13 0.08 -0.04 1.69 1.59 1k5kA9 LYS 86 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1k5kA9 LYS 86 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 1k5kA9 LYS 86 HE3 -0.01 0.06 0.02 -0.04 2.99 3.02 1k5kA9 GLU 87 H -0.02 0.23 -0.27 -0.55 8.60 7.99 1k5kA9 GLU 87 HA -0.06 0.03 0.13 -0.75 4.29 3.64 1k5kA9 GLU 87 HB2 -0.11 0.07 0.29 -0.04 2.09 2.29 1k5kA9 GLU 87 HB3 -0.10 0.04 -0.12 -0.04 1.99 1.77 1k5kA9 GLU 87 HG2 -0.28 0.02 -0.00 -0.04 2.34 2.04 1k5kA9 GLU 87 HG3 -0.58 0.03 -0.03 -0.04 2.34 1.72