============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 9 1.000 -11.328 0.885 -4.883 -99.200 -91.000 HIS 10 0.900 -4.400 9.136 -4.449 -99.200 -91.000 TYR 16 0.840 -13.865 -7.735 7.061 -99.200 -91.000 HIS 18 0.900 -15.071 -1.753 3.668 -99.200 -91.000 PHE 25 1.000 3.495 0.240 2.783 -99.200 -91.000 TYR 27 0.840 1.298 -6.182 5.076 -99.200 -91.000 HIS 33 0.900 -9.966 -19.086 -5.797 -99.200 -91.000 TYR 35 0.840 -8.517 -13.498 3.976 -99.200 -91.000 PHE 42 1.000 -0.478 -10.452 8.746 -99.200 -91.000 TRP 43 1.040 0.190 -4.879 12.585 -99.200 -91.000 TRP6 43 1.020 1.209 -3.498 14.204 -99.200 -91.000 HIS 46 0.900 -10.172 -9.047 9.966 -99.200 -91.000 HIS 51 0.900 -6.661 -16.109 5.694 -99.200 -91.000 HIS 55 0.900 -4.440 -20.100 4.215 -99.200 -91.000 TYR 60 0.840 2.495 -9.431 -2.992 -99.200 -91.000 TRP 63 1.040 -3.711 -0.671 -1.722 -99.200 -91.000 TRP6 63 1.020 -3.156 -0.754 0.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5rA12 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 2e5rA12 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2e5rA12 SER 2 H 0.00 0.15 0.13 -0.55 8.46 8.20 2e5rA12 SER 2 HA -0.00 0.17 0.95 -0.75 4.49 4.85 2e5rA12 SER 2 HB2 0.01 0.01 -0.05 -0.04 3.95 3.87 2e5rA12 SER 2 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2e5rA12 SER 3 H -0.01 0.16 0.18 -0.55 8.46 8.24 2e5rA12 SER 3 HA -0.03 0.24 0.88 -0.75 4.49 4.82 2e5rA12 SER 3 HB2 -0.02 0.04 -0.13 -0.04 3.95 3.80 2e5rA12 SER 3 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 2e5rA12 GLY 4 H -0.05 0.15 0.03 -0.55 8.43 8.01 2e5rA12 GLY 4 HA2 -0.05 -0.04 0.42 -0.51 4.01 3.83 2e5rA12 GLY 4 HA3 -0.06 0.14 0.39 -0.51 4.01 3.97 2e5rA12 SER 5 H -0.05 0.08 0.12 -0.55 8.46 8.06 2e5rA12 SER 5 HA -0.05 0.02 0.47 -0.75 4.49 4.17 2e5rA12 SER 5 HB2 -0.04 -0.04 0.13 -0.04 3.95 3.96 2e5rA12 SER 5 HB3 -0.05 0.00 0.08 -0.04 3.93 3.92 2e5rA12 SER 6 H -0.06 0.04 0.19 -0.55 8.46 8.09 2e5rA12 SER 6 HA -0.12 0.13 0.52 -0.75 4.49 4.26 2e5rA12 SER 6 HB2 -0.06 0.07 0.08 -0.04 3.95 3.99 2e5rA12 SER 6 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 2e5rA12 GLY 7 H -0.31 0.16 0.12 -0.55 8.43 7.85 2e5rA12 GLY 7 HA2 -0.17 0.19 0.84 -0.51 4.01 4.36 2e5rA12 GLY 7 HA3 -0.21 0.04 0.31 -0.51 4.01 3.64 2e5rA12 VAL 8 H -0.19 0.11 0.14 -0.55 8.24 7.76 2e5rA12 VAL 8 HA -0.23 0.10 0.55 -0.75 4.13 3.80 2e5rA12 VAL 8 HB -0.07 0.01 0.13 -0.04 2.12 2.15 2e5rA12 VAL 8 HG13 0.03 -0.04 0.02 -0.04 0.97 0.93 2e5rA12 VAL 8 HG23 -0.07 0.01 0.04 -0.04 0.95 0.89 2e5rA12 PHE 9 H 0.03 0.15 0.12 -0.55 8.34 8.08 2e5rA12 PHE 9 HA -0.10 0.22 0.66 -0.75 4.62 4.65 2e5rA12 PHE 9 HB2 0.01 -0.02 0.12 -0.04 3.15 3.21 2e5rA12 PHE 9 HB3 -0.06 -0.00 0.14 -0.04 3.06 3.10 2e5rA12 PHE 9 HD2 -0.04 -0.03 0.00 -0.04 7.28 7.17 2e5rA12 PHE 9 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 2e5rA12 PHE 9 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24 2e5rA12 HIS 10 H 0.07 0.05 -0.61 -0.55 8.41 7.37 2e5rA12 HIS 10 HA 0.03 0.05 0.47 -0.75 4.63 4.43 2e5rA12 HIS 10 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.23 2e5rA12 HIS 10 HB3 -0.04 -0.02 0.07 -0.04 3.20 3.17 2e5rA12 HIS 10 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 2e5rA12 HIS 10 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2e5rA12 PRO 11 HA -0.51 0.06 0.35 -0.51 4.44 3.83 2e5rA12 PRO 11 HB2 -0.20 0.11 0.02 -0.04 2.28 2.18 2e5rA12 PRO 11 HB3 -0.17 -0.02 0.08 -0.04 2.02 1.87 2e5rA12 PRO 11 HG2 -0.16 0.12 -0.15 -0.04 2.03 1.80 2e5rA12 PRO 11 HG3 -0.06 0.01 0.01 -0.04 2.03 1.95 2e5rA12 PRO 11 HD2 -0.04 0.02 -0.04 -0.04 3.68 3.58 2e5rA12 PRO 11 HD3 0.16 0.07 0.08 -0.04 3.65 3.92 2e5rA12 VAL 12 H -0.25 0.07 0.06 -0.55 8.24 7.58 2e5rA12 VAL 12 HA -0.73 0.04 0.50 -0.75 4.13 3.19 2e5rA12 VAL 12 HB -0.20 -0.05 0.21 -0.04 2.12 2.04 2e5rA12 VAL 12 HG13 -0.31 0.08 -0.19 -0.04 0.97 0.51 2e5rA12 VAL 12 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.82 2e5rA12 GLU 13 H -1.57 0.16 0.15 -0.55 8.60 6.78 2e5rA12 GLU 13 HA -0.34 0.37 0.74 -0.75 4.29 4.32 2e5rA12 GLU 13 HB2 -0.33 -0.02 -0.02 -0.04 2.09 1.67 2e5rA12 GLU 13 HB3 -0.07 -0.08 0.10 -0.04 1.99 1.90 2e5rA12 GLU 13 HG2 -0.28 -0.06 -0.66 -0.04 2.34 1.30 2e5rA12 GLU 13 HG3 -0.09 -0.04 -0.11 -0.04 2.34 2.05 2e5rA12 CYS 14 H -0.05 0.31 0.10 -0.55 8.50 8.31 2e5rA12 CYS 14 HA 0.22 0.20 0.67 -0.75 4.58 4.92 2e5rA12 CYS 14 HB2 0.01 0.12 -0.25 -0.04 2.97 2.81 2e5rA12 CYS 14 HB3 0.03 -0.24 -0.06 -0.04 2.97 2.66 2e5rA12 SER 15 H 0.13 0.02 0.07 -0.55 8.46 8.14 2e5rA12 SER 15 HA 0.11 0.28 0.79 -0.75 4.49 4.92 2e5rA12 SER 15 HB2 0.06 0.06 0.12 -0.04 3.95 4.15 2e5rA12 SER 15 HB3 0.05 0.08 0.00 -0.04 3.93 4.02 2e5rA12 TYR 16 H 0.10 -0.04 0.17 -0.55 8.29 7.97 2e5rA12 TYR 16 HA -0.05 0.27 0.69 -0.75 4.56 4.71 2e5rA12 TYR 16 HB2 -0.05 0.07 0.14 -0.04 3.06 3.18 2e5rA12 TYR 16 HB3 -0.05 -0.20 0.24 -0.04 2.98 2.92 2e5rA12 TYR 16 HD2 0.01 -0.03 -0.14 -0.04 7.15 6.95 2e5rA12 TYR 16 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 2e5rA12 CYS 17 H 0.10 -0.02 0.11 -0.55 8.50 8.14 2e5rA12 CYS 17 HA -0.19 0.21 0.37 -0.75 4.58 4.21 2e5rA12 CYS 17 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 2e5rA12 CYS 17 HB3 0.05 -0.02 0.12 -0.04 2.97 3.07 2e5rA12 HIS 18 H -0.12 -0.20 -0.81 -0.55 8.41 6.74 2e5rA12 HIS 18 HA 0.01 -0.12 0.15 -0.75 4.63 3.92 2e5rA12 HIS 18 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 2e5rA12 HIS 18 HB3 0.04 0.12 -0.14 -0.04 3.20 3.18 2e5rA12 HIS 18 HD2 -0.03 0.09 -0.07 -0.04 6.97 6.91 2e5rA12 HIS 18 HE1 -0.06 -0.08 -0.08 -0.04 7.75 7.48 2e5rA12 SER 19 H -0.00 -0.22 -0.52 -0.55 8.46 7.16 2e5rA12 SER 19 HA 0.03 0.18 0.46 -0.75 4.49 4.41 2e5rA12 SER 19 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 2e5rA12 SER 19 HB3 -0.04 0.08 -0.09 -0.04 3.93 3.84 2e5rA12 GLU 20 H -0.03 -0.05 0.18 -0.55 8.60 8.15 2e5rA12 GLU 20 HA -0.10 0.28 0.86 -0.75 4.29 4.58 2e5rA12 GLU 20 HB2 -0.06 -0.01 0.01 -0.04 2.09 1.99 2e5rA12 GLU 20 HB3 -0.05 0.08 -0.03 -0.04 1.99 1.94 2e5rA12 GLU 20 HG2 -0.03 0.02 0.07 -0.04 2.34 2.36 2e5rA12 GLU 20 HG3 -0.04 -0.07 0.04 -0.04 2.34 2.22 2e5rA12 SER 21 H -0.05 -0.13 0.13 -0.55 8.46 7.87 2e5rA12 SER 21 HA -0.05 0.01 0.37 -0.75 4.49 4.07 2e5rA12 SER 21 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.98 2e5rA12 SER 21 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.83 2e5rA12 MET 22 H -0.05 0.08 0.17 -0.55 8.47 8.13 2e5rA12 MET 22 HA -0.09 0.14 0.65 -0.75 4.52 4.47 2e5rA12 MET 22 HB2 -0.06 0.03 0.19 -0.04 2.15 2.26 2e5rA12 MET 22 HB3 -0.03 -0.02 0.25 -0.04 2.03 2.19 2e5rA12 MET 22 HG2 -0.04 0.02 -0.08 -0.04 2.63 2.49 2e5rA12 MET 22 HG3 -0.08 -0.06 0.08 -0.04 2.56 2.45 2e5rA12 MET 22 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 2e5rA12 MET 23 H -0.05 0.40 0.18 -0.55 8.47 8.45 2e5rA12 MET 23 HA 0.04 0.02 0.45 -0.75 4.52 4.29 2e5rA12 MET 23 HB2 -0.03 -0.06 0.00 -0.04 2.15 2.02 2e5rA12 MET 23 HB3 -0.02 0.23 -0.06 -0.04 2.03 2.14 2e5rA12 MET 23 HG2 -0.04 0.02 -0.49 -0.04 2.63 2.08 2e5rA12 MET 23 HG3 -0.04 -0.08 -0.14 -0.04 2.56 2.26 2e5rA12 MET 23 HE3 -0.03 0.03 -0.12 -0.04 2.10 1.94 2e5rA12 GLY 24 H 0.16 0.14 0.12 -0.55 8.43 8.31 2e5rA12 GLY 24 HA2 0.24 0.03 0.41 -0.51 4.01 4.17 2e5rA12 GLY 24 HA3 0.20 0.01 0.82 -0.51 4.01 4.53 2e5rA12 PHE 25 H 0.51 -0.01 0.27 -0.55 8.34 8.56 2e5rA12 PHE 25 HA 0.18 0.28 0.91 -0.75 4.62 5.23 2e5rA12 PHE 25 HB2 -0.12 -0.05 0.01 -0.04 3.15 2.95 2e5rA12 PHE 25 HB3 -0.52 0.07 0.03 -0.04 3.06 2.60 2e5rA12 PHE 25 HD2 -0.07 -0.12 -0.41 -0.04 7.28 6.64 2e5rA12 PHE 25 HE2 0.00 0.00 -0.05 -0.04 7.38 7.29 2e5rA12 PHE 25 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2e5rA12 ARG 26 H -0.99 0.19 0.20 -0.55 8.46 7.32 2e5rA12 ARG 26 HA -0.59 0.07 0.66 -0.75 4.34 3.73 2e5rA12 ARG 26 HB2 -3.16 -0.01 0.16 -0.04 1.90 -1.15 2e5rA12 ARG 26 HB3 -1.06 0.33 0.40 -0.04 1.80 1.43 2e5rA12 ARG 26 HG2 -0.33 0.00 -0.13 -0.04 1.67 1.17 2e5rA12 ARG 26 HG3 -0.30 -0.03 -0.07 -0.04 1.67 1.23 2e5rA12 ARG 26 HD2 -0.21 0.02 -0.05 -0.04 3.22 2.94 2e5rA12 ARG 26 HD3 -0.90 -0.14 0.05 -0.04 3.22 2.19 2e5rA12 TYR 27 H 0.05 0.48 0.39 -0.55 8.29 8.66 2e5rA12 TYR 27 HA -0.18 0.41 1.07 -0.75 4.56 5.11 2e5rA12 TYR 27 HB2 -0.11 0.14 0.12 -0.04 3.06 3.18 2e5rA12 TYR 27 HB3 -0.32 -0.03 -0.16 -0.04 2.98 2.43 2e5rA12 TYR 27 HD2 -0.12 0.08 -0.35 -0.04 7.15 6.72 2e5rA12 TYR 27 HE2 0.01 -0.11 -0.07 -0.04 6.85 6.64 2e5rA12 ARG 28 H 0.02 0.62 0.28 -0.55 8.46 8.84 2e5rA12 ARG 28 HA 0.11 0.16 1.10 -0.75 4.34 4.95 2e5rA12 ARG 28 HB2 0.16 -0.10 -0.00 -0.04 1.90 1.92 2e5rA12 ARG 28 HB3 0.34 0.03 0.12 -0.04 1.80 2.25 2e5rA12 ARG 28 HG2 0.13 0.16 -0.04 -0.04 1.67 1.88 2e5rA12 ARG 28 HG3 0.08 -0.12 -0.05 -0.04 1.67 1.55 2e5rA12 ARG 28 HD2 -0.04 -0.07 -0.03 -0.04 3.22 3.03 2e5rA12 ARG 28 HD3 0.04 0.10 -0.02 -0.04 3.22 3.30 2e5rA12 CYS 29 H 0.19 0.51 0.26 -0.55 8.50 8.91 2e5rA12 CYS 29 HA 0.17 0.17 0.39 -0.75 4.58 4.56 2e5rA12 CYS 29 HB2 0.35 -0.00 -0.00 -0.04 2.97 3.28 2e5rA12 CYS 29 HB3 0.27 -0.05 -0.04 -0.04 2.97 3.10 2e5rA12 GLN 30 H 0.09 0.41 0.20 -0.55 8.47 8.63 2e5rA12 GLN 30 HA 0.04 0.11 0.48 -0.75 4.36 4.23 2e5rA12 GLN 30 HB2 -0.09 -0.15 0.26 -0.04 2.15 2.12 2e5rA12 GLN 30 HB3 -0.05 0.01 0.05 -0.04 2.02 1.99 2e5rA12 GLN 30 HG2 0.01 0.03 -0.14 -0.04 2.40 2.26 2e5rA12 GLN 30 HG3 0.03 0.01 -0.03 -0.04 2.39 2.35 2e5rA12 GLN 30 HE21 0.00 0.02 -0.08 -0.04 6.97 6.86 2e5rA12 GLN 30 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2e5rA12 GLN 31 H -0.21 0.07 0.07 -0.55 8.47 7.85 2e5rA12 GLN 31 HA -0.06 0.23 0.91 -0.75 4.36 4.68 2e5rA12 GLN 31 HB2 -0.16 -0.03 0.05 -0.04 2.15 1.97 2e5rA12 GLN 31 HB3 -0.26 -0.02 0.18 -0.04 2.02 1.88 2e5rA12 GLN 31 HG2 -0.08 -0.02 -0.01 -0.04 2.40 2.25 2e5rA12 GLN 31 HG3 -0.08 0.01 -0.08 -0.04 2.39 2.21 2e5rA12 GLN 31 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.84 2e5rA12 GLN 31 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2e5rA12 CYS 32 H -0.02 0.43 0.05 -0.55 8.50 8.42 2e5rA12 CYS 32 HA 0.02 0.05 0.35 -0.75 4.58 4.24 2e5rA12 CYS 32 HB2 0.17 -0.01 -0.48 -0.04 2.97 2.61 2e5rA12 CYS 32 HB3 0.19 -0.11 -0.19 -0.04 2.97 2.82 2e5rA12 HIS 33 H 0.14 0.10 0.04 -0.55 8.41 8.14 2e5rA12 HIS 33 HA 0.05 0.15 0.50 -0.75 4.63 4.58 2e5rA12 HIS 33 HB2 0.08 -0.07 0.17 -0.04 3.26 3.40 2e5rA12 HIS 33 HB3 0.06 0.07 0.02 -0.04 3.20 3.30 2e5rA12 HIS 33 HD2 0.05 -0.01 0.01 -0.04 6.97 6.98 2e5rA12 HIS 33 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2e5rA12 ASN 34 H 0.24 0.09 -0.05 -0.55 8.53 8.27 2e5rA12 ASN 34 HA 0.12 0.23 0.77 -0.75 4.76 5.14 2e5rA12 ASN 34 HB2 0.09 0.08 -0.10 -0.04 2.88 2.91 2e5rA12 ASN 34 HB3 0.12 -0.03 0.13 -0.04 2.79 2.97 2e5rA12 ASN 34 HD21 0.06 -0.00 0.03 -0.04 7.03 7.07 2e5rA12 ASN 34 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 2e5rA12 TYR 35 H 0.20 0.31 -0.19 -0.55 8.29 8.06 2e5rA12 TYR 35 HA 0.06 0.18 0.88 -0.75 4.56 4.93 2e5rA12 TYR 35 HB2 0.10 -0.08 -0.21 -0.04 3.06 2.83 2e5rA12 TYR 35 HB3 0.05 -0.02 0.07 -0.04 2.98 3.04 2e5rA12 TYR 35 HD2 -0.11 0.00 -0.10 -0.04 7.15 6.90 2e5rA12 TYR 35 HE2 -0.26 0.05 -0.14 -0.04 6.85 6.47 2e5rA12 GLN 36 H -0.11 0.20 0.10 -0.55 8.47 8.11 2e5rA12 GLN 36 HA 0.05 0.38 1.13 -0.75 4.36 5.16 2e5rA12 GLN 36 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 2e5rA12 GLN 36 HB3 0.10 -0.03 -0.03 -0.04 2.02 2.02 2e5rA12 GLN 36 HG2 0.04 0.03 -0.14 -0.04 2.40 2.29 2e5rA12 GLN 36 HG3 0.06 0.01 -0.33 -0.04 2.39 2.09 2e5rA12 GLN 36 HE21 0.05 -0.11 -0.20 -0.04 6.97 6.67 2e5rA12 GLN 36 HE22 0.03 0.06 -0.09 -0.04 7.69 7.64 2e5rA12 LEU 37 H 0.09 0.81 0.41 -0.55 8.37 9.14 2e5rA12 LEU 37 HA 0.05 -0.11 0.76 -0.75 4.35 4.30 2e5rA12 LEU 37 HB2 0.09 0.11 -0.05 -0.04 1.64 1.74 2e5rA12 LEU 37 HB3 0.01 -0.13 0.07 -0.04 1.64 1.55 2e5rA12 LEU 37 HG -0.22 -0.04 -0.81 -0.04 1.64 0.52 2e5rA12 LEU 37 HD13 0.10 0.02 -0.19 -0.04 0.93 0.83 2e5rA12 LEU 37 HD23 -0.23 -0.05 0.11 -0.04 0.89 0.68 2e5rA12 CYS 38 H 0.11 -0.01 0.23 -0.55 8.50 8.28 2e5rA12 CYS 38 HA 0.42 0.59 0.94 -0.75 4.58 5.77 2e5rA12 CYS 38 HB2 0.27 0.08 0.16 -0.04 2.97 3.44 2e5rA12 CYS 38 HB3 0.27 0.08 0.04 -0.04 2.97 3.33 2e5rA12 GLN 39 H 0.33 0.13 0.29 -0.55 8.47 8.68 2e5rA12 GLN 39 HA 0.16 0.13 0.36 -0.75 4.36 4.25 2e5rA12 GLN 39 HB2 0.23 -0.07 0.24 -0.04 2.15 2.50 2e5rA12 GLN 39 HB3 -0.04 -0.01 0.16 -0.04 2.02 2.09 2e5rA12 GLN 39 HG2 -1.26 0.05 -0.27 -0.04 2.40 0.89 2e5rA12 GLN 39 HG3 -0.09 0.05 0.03 -0.04 2.39 2.34 2e5rA12 GLN 39 HE21 -1.60 0.02 -0.12 -0.04 6.97 5.23 2e5rA12 GLN 39 HE22 -0.57 0.03 -0.06 -0.04 7.69 7.06 2e5rA12 ASP 40 H -0.06 0.06 -0.28 -0.55 8.40 7.58 2e5rA12 ASP 40 HA -0.23 0.13 0.38 -0.75 4.63 4.17 2e5rA12 ASP 40 HB2 -0.05 -0.13 0.06 -0.04 2.71 2.55 2e5rA12 ASP 40 HB3 -0.07 0.09 -0.02 -0.04 2.70 2.67 2e5rA12 CYS 41 H -0.02 -0.04 -0.09 -0.55 8.50 7.80 2e5rA12 CYS 41 HA -0.27 0.09 0.30 -0.75 4.58 3.94 2e5rA12 CYS 41 HB2 -0.02 -0.15 0.25 -0.04 2.97 3.00 2e5rA12 CYS 41 HB3 -0.32 0.11 0.02 -0.04 2.97 2.73 2e5rA12 PHE 42 H 0.19 0.54 -0.24 -0.55 8.34 8.27 2e5rA12 PHE 42 HA 0.02 -0.01 0.31 -0.75 4.62 4.18 2e5rA12 PHE 42 HB2 -0.05 -0.04 -0.09 -0.04 3.15 2.92 2e5rA12 PHE 42 HB3 0.05 0.04 0.01 -0.04 3.06 3.12 2e5rA12 PHE 42 HD2 -0.06 -0.04 -0.07 -0.04 7.28 7.06 2e5rA12 PHE 42 HE2 -0.03 0.06 -0.05 -0.04 7.38 7.32 2e5rA12 PHE 42 HZ -0.02 -0.02 0.02 -0.04 7.32 7.25 2e5rA12 TRP 43 H 0.50 0.47 -0.09 -0.55 7.97 8.30 2e5rA12 TRP 43 HA -0.21 -0.03 0.33 -0.75 4.62 3.96 2e5rA12 TRP 43 HB2 -0.02 0.09 0.26 -0.04 3.23 3.51 2e5rA12 TRP 43 HB3 -0.05 -0.05 -0.00 -0.04 3.23 3.09 2e5rA12 TRP 43 HD1 0.03 -0.05 0.14 -0.04 7.22 7.31 2e5rA12 TRP 43 HE1 0.02 -0.08 0.01 -0.04 10.20 10.12 2e5rA12 TRP 43 HE3 -0.01 0.03 -0.03 -0.04 7.59 7.53 2e5rA12 TRP 43 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 2e5rA12 TRP 43 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 2e5rA12 TRP 43 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2e5rA12 ARG 44 H 0.15 0.52 -0.19 -0.55 8.46 8.39 2e5rA12 ARG 44 HA 0.07 -0.03 0.43 -0.75 4.34 4.06 2e5rA12 ARG 44 HB2 0.05 0.06 0.04 -0.04 1.90 2.01 2e5rA12 ARG 44 HB3 0.09 -0.04 0.02 -0.04 1.80 1.83 2e5rA12 ARG 44 HG2 0.10 0.03 0.02 -0.04 1.67 1.77 2e5rA12 ARG 44 HG3 0.05 -0.12 -0.09 -0.04 1.67 1.47 2e5rA12 ARG 44 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.20 2e5rA12 ARG 44 HD3 0.07 0.05 0.01 -0.04 3.22 3.32 2e5rA12 GLY 45 H 0.03 0.44 -0.17 -0.55 8.43 8.18 2e5rA12 GLY 45 HA2 0.01 -0.01 0.41 -0.51 4.01 3.92 2e5rA12 GLY 45 HA3 0.01 0.12 0.74 -0.51 4.01 4.37 2e5rA12 HIS 46 H 0.23 0.18 0.11 -0.55 8.41 8.39 2e5rA12 HIS 46 HA 0.00 0.22 0.92 -0.75 4.63 5.01 2e5rA12 HIS 46 HB2 0.01 -0.06 -0.04 -0.04 3.26 3.13 2e5rA12 HIS 46 HB3 -0.04 -0.02 -0.07 -0.04 3.20 3.03 2e5rA12 HIS 46 HD2 -0.79 -0.05 -0.01 -0.04 6.97 6.08 2e5rA12 HIS 46 HE1 -0.12 0.02 -0.05 -0.04 7.75 7.55 2e5rA12 ALA 47 H 0.04 0.30 0.17 -0.55 8.40 8.37 2e5rA12 ALA 47 HA 0.35 0.01 0.24 -0.75 4.34 4.19 2e5rA12 ALA 47 HB3 0.11 0.09 -0.27 -0.04 1.41 1.30 2e5rA12 GLY 48 H 0.04 0.70 0.18 -0.55 8.43 8.80 2e5rA12 GLY 48 HA2 0.03 0.11 0.39 -0.51 4.01 4.02 2e5rA12 GLY 48 HA3 0.07 0.01 0.42 -0.51 4.01 4.00 2e5rA12 GLY 49 H 0.03 0.16 0.15 -0.55 8.43 8.22 2e5rA12 GLY 49 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 2e5rA12 GLY 49 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2e5rA12 SER 50 H 0.04 -0.15 -0.75 -0.55 8.46 7.05 2e5rA12 SER 50 HA 0.01 0.16 0.72 -0.75 4.49 4.62 2e5rA12 SER 50 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 2e5rA12 SER 50 HB3 0.08 -0.11 0.10 -0.04 3.93 3.97 2e5rA12 HIS 51 H 0.02 -0.06 0.05 -0.55 8.41 7.88 2e5rA12 HIS 51 HA -0.34 0.08 0.49 -0.75 4.63 4.11 2e5rA12 HIS 51 HB2 -0.97 -0.02 0.06 -0.04 3.26 2.29 2e5rA12 HIS 51 HB3 -0.47 -0.12 0.04 -0.04 3.20 2.61 2e5rA12 HIS 51 HD2 -0.31 -0.03 -0.01 -0.04 6.97 6.58 2e5rA12 HIS 51 HE1 0.15 0.16 -0.08 -0.04 7.75 7.94 2e5rA12 SER 52 H -1.60 0.15 0.24 -0.55 8.46 6.70 2e5rA12 SER 52 HA -0.32 0.22 0.97 -0.75 4.49 4.61 2e5rA12 SER 52 HB2 -0.62 0.16 0.08 -0.04 3.95 3.52 2e5rA12 SER 52 HB3 -0.62 -0.15 0.16 -0.04 3.93 3.27 2e5rA12 ASN 53 H -0.12 0.20 0.12 -0.55 8.53 8.17 2e5rA12 ASN 53 HA 0.07 0.18 0.28 -0.75 4.76 4.53 2e5rA12 ASN 53 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.90 2e5rA12 ASN 53 HB3 0.01 0.02 0.01 -0.04 2.79 2.78 2e5rA12 ASN 53 HD21 -0.02 0.07 -0.20 -0.04 7.03 6.84 2e5rA12 ASN 53 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2e5rA12 GLN 54 H -0.11 -0.09 -0.58 -0.55 8.47 7.14 2e5rA12 GLN 54 HA 0.01 0.12 0.43 -0.75 4.36 4.17 2e5rA12 GLN 54 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.05 2e5rA12 GLN 54 HB3 0.03 0.01 -0.04 -0.04 2.02 1.97 2e5rA12 GLN 54 HG2 -0.00 0.03 0.00 -0.04 2.40 2.39 2e5rA12 GLN 54 HG3 -0.02 -0.03 -0.05 -0.04 2.39 2.25 2e5rA12 GLN 54 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 2e5rA12 GLN 54 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.63 2e5rA12 HIS 55 H -0.09 0.18 -0.12 -0.55 8.41 7.83 2e5rA12 HIS 55 HA -0.03 -0.11 0.43 -0.75 4.63 4.16 2e5rA12 HIS 55 HB2 -0.67 0.25 0.23 -0.04 3.26 3.03 2e5rA12 HIS 55 HB3 0.06 -0.05 0.06 -0.04 3.20 3.23 2e5rA12 HIS 55 HD2 -0.12 -0.04 0.05 -0.04 6.97 6.82 2e5rA12 HIS 55 HE1 -0.09 0.07 0.12 -0.04 7.75 7.82 2e5rA12 GLN 56 H 0.07 -0.02 0.26 -0.55 8.47 8.22 2e5rA12 GLN 56 HA 0.21 0.22 0.61 -0.75 4.36 4.64 2e5rA12 GLN 56 HB2 0.04 -0.08 0.15 -0.04 2.15 2.21 2e5rA12 GLN 56 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 2e5rA12 GLN 56 HG2 0.07 0.12 0.07 -0.04 2.40 2.62 2e5rA12 GLN 56 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 2e5rA12 GLN 56 HE21 0.11 0.17 -0.03 -0.04 6.97 7.18 2e5rA12 GLN 56 HE22 0.15 -0.02 0.02 -0.04 7.69 7.79 2e5rA12 MET 57 H 0.01 0.21 0.14 -0.55 8.47 8.28 2e5rA12 MET 57 HA 0.00 0.21 0.73 -0.75 4.52 4.72 2e5rA12 MET 57 HB2 -1.14 -0.02 -0.06 -0.04 2.15 0.89 2e5rA12 MET 57 HB3 -0.26 -0.02 -0.32 -0.04 2.03 1.39 2e5rA12 MET 57 HG2 0.13 0.02 -0.39 -0.04 2.63 2.35 2e5rA12 MET 57 HG3 0.15 0.10 -0.28 -0.04 2.56 2.49 2e5rA12 MET 57 HE3 0.17 0.04 -0.17 -0.04 2.10 2.10 2e5rA12 LYS 58 H -0.03 0.82 0.17 -0.55 8.42 8.82 2e5rA12 LYS 58 HA -0.14 0.14 0.92 -0.75 4.32 4.47 2e5rA12 LYS 58 HB2 -0.26 0.07 0.06 -0.04 1.87 1.70 2e5rA12 LYS 58 HB3 -0.47 0.01 0.07 -0.04 1.79 1.36 2e5rA12 LYS 58 HG2 -0.01 -0.03 -0.23 -0.04 1.46 1.14 2e5rA12 LYS 58 HG3 0.03 0.02 -0.04 -0.04 1.46 1.44 2e5rA12 LYS 58 HD2 -0.08 0.06 -0.06 -0.04 1.69 1.57 2e5rA12 LYS 58 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 2e5rA12 LYS 58 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 2e5rA12 LYS 58 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2e5rA12 GLU 59 H -0.33 0.14 0.18 -0.55 8.60 8.04 2e5rA12 GLU 59 HA -0.69 0.23 0.80 -0.75 4.29 3.88 2e5rA12 GLU 59 HB2 -0.23 -0.00 0.04 -0.04 2.09 1.85 2e5rA12 GLU 59 HB3 -0.25 -0.00 0.12 -0.04 1.99 1.82 2e5rA12 GLU 59 HG2 -0.23 0.01 -0.22 -0.04 2.34 1.85 2e5rA12 GLU 59 HG3 -0.59 -0.04 -0.05 -0.04 2.34 1.62 2e5rA12 TYR 60 H -0.40 0.63 0.35 -0.55 8.29 8.32 2e5rA12 TYR 60 HA -0.14 0.13 0.82 -0.75 4.56 4.61 2e5rA12 TYR 60 HB2 -0.25 -0.02 0.04 -0.04 3.06 2.79 2e5rA12 TYR 60 HB3 -0.16 -0.00 -0.05 -0.04 2.98 2.72 2e5rA12 TYR 60 HD2 -0.10 -0.05 0.00 -0.04 7.15 6.96 2e5rA12 TYR 60 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.79 2e5rA12 THR 61 H 0.01 0.22 0.07 -0.55 8.28 8.04 2e5rA12 THR 61 HA -0.20 0.07 0.82 -0.75 4.39 4.33 2e5rA12 THR 61 HB -0.00 0.03 0.22 -0.04 4.32 4.53 2e5rA12 THR 61 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 2e5rA12 SER 62 H -0.31 0.12 0.09 -0.55 8.46 7.81 2e5rA12 SER 62 HA -0.04 0.24 0.93 -0.75 4.49 4.86 2e5rA12 SER 62 HB2 -0.05 0.03 0.01 -0.04 3.95 3.89 2e5rA12 SER 62 HB3 -0.12 -0.03 -0.13 -0.04 3.93 3.60 2e5rA12 TRP 63 H -0.28 -0.09 0.10 -0.55 7.97 7.16 2e5rA12 TRP 63 HA -0.03 0.11 0.17 -0.75 4.62 4.11 2e5rA12 TRP 63 HB2 -0.14 -0.09 0.06 -0.04 3.23 3.01 2e5rA12 TRP 63 HB3 -0.09 0.26 0.04 -0.04 3.23 3.40 2e5rA12 TRP 63 HD1 -0.04 0.05 -0.00 -0.04 7.22 7.18 2e5rA12 TRP 63 HE1 -0.03 -0.04 -0.12 -0.04 10.20 9.97 2e5rA12 TRP 63 HE3 -0.26 0.04 0.03 -0.04 7.59 7.36 2e5rA12 TRP 63 HZ2 0.00 -0.19 -0.04 -0.04 7.44 7.17 2e5rA12 TRP 63 HZ3 -0.14 0.14 -0.27 -0.04 7.13 6.82 2e5rA12 TRP 63 HH2 0.01 -0.08 -0.38 -0.04 7.19 6.70