============================================================================= 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 -7.578 -0.133 -9.111 -99.200 -91.000 HIS 10 0.900 -6.097 9.659 -4.916 -99.200 -91.000 TYR 16 0.840 -14.268 -7.789 7.245 -99.200 -91.000 HIS 18 0.900 -14.687 -2.656 2.384 -99.200 -91.000 PHE 25 1.000 1.902 0.913 5.233 -99.200 -91.000 TYR 27 0.840 0.846 -5.768 5.143 -99.200 -91.000 HIS 33 0.900 -9.897 -19.384 -5.370 -99.200 -91.000 TYR 35 0.840 -8.590 -13.480 3.744 -99.200 -91.000 PHE 42 1.000 -0.425 -10.478 9.170 -99.200 -91.000 TRP 43 1.040 0.145 -4.684 13.320 -99.200 -91.000 TRP6 43 1.020 0.962 -3.338 15.077 -99.200 -91.000 HIS 46 0.900 -10.245 -8.848 9.674 -99.200 -91.000 HIS 51 0.900 -6.718 -15.981 5.576 -99.200 -91.000 HIS 55 0.900 -4.413 -19.940 4.270 -99.200 -91.000 TYR 60 0.840 1.750 -9.191 -3.912 -99.200 -91.000 TRP 63 1.040 -2.230 -0.528 -1.507 -99.200 -91.000 TRP6 63 1.020 -4.042 -0.277 -0.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5rA8 GLY 1 HA2 -0.01 -0.05 0.18 -0.51 4.01 3.62 2e5rA8 GLY 1 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.56 2e5rA8 SER 2 H -0.02 0.17 0.08 -0.55 8.46 8.15 2e5rA8 SER 2 HA -0.03 0.13 0.79 -0.75 4.49 4.62 2e5rA8 SER 2 HB2 -0.02 -0.05 -0.00 -0.04 3.95 3.83 2e5rA8 SER 2 HB3 -0.02 0.04 -0.05 -0.04 3.93 3.85 2e5rA8 SER 3 H -0.03 0.18 0.15 -0.55 8.46 8.21 2e5rA8 SER 3 HA -0.02 0.17 0.82 -0.75 4.49 4.71 2e5rA8 SER 3 HB2 -0.02 0.05 0.02 -0.04 3.95 3.95 2e5rA8 SER 3 HB3 -0.03 0.02 0.09 -0.04 3.93 3.97 2e5rA8 GLY 4 H -0.02 0.16 0.10 -0.55 8.43 8.12 2e5rA8 GLY 4 HA2 -0.02 0.20 0.62 -0.51 4.01 4.30 2e5rA8 GLY 4 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2e5rA8 SER 5 H -0.02 0.17 -0.69 -0.55 8.46 7.37 2e5rA8 SER 5 HA -0.01 0.10 0.61 -0.75 4.49 4.44 2e5rA8 SER 5 HB2 -0.02 -0.02 -0.03 -0.04 3.95 3.84 2e5rA8 SER 5 HB3 -0.01 0.09 -0.15 -0.04 3.93 3.83 2e5rA8 SER 6 H -0.00 0.15 0.15 -0.55 8.46 8.21 2e5rA8 SER 6 HA -0.04 0.12 0.79 -0.75 4.49 4.61 2e5rA8 SER 6 HB2 0.02 -0.00 0.02 -0.04 3.95 3.94 2e5rA8 SER 6 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 2e5rA8 GLY 7 H -0.11 0.10 0.15 -0.55 8.43 8.02 2e5rA8 GLY 7 HA2 -0.06 0.03 0.30 -0.51 4.01 3.77 2e5rA8 GLY 7 HA3 0.12 0.24 0.86 -0.51 4.01 4.72 2e5rA8 VAL 8 H -0.37 0.08 0.06 -0.55 8.24 7.47 2e5rA8 VAL 8 HA -0.05 0.17 0.59 -0.75 4.13 4.08 2e5rA8 VAL 8 HB -0.07 0.02 0.20 -0.04 2.12 2.23 2e5rA8 VAL 8 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.85 2e5rA8 VAL 8 HG23 -0.20 0.01 0.06 -0.04 0.95 0.78 2e5rA8 PHE 9 H 0.04 0.41 -0.66 -0.55 8.34 7.59 2e5rA8 PHE 9 HA 0.12 0.14 0.52 -0.75 4.62 4.65 2e5rA8 PHE 9 HB2 0.08 0.06 -0.00 -0.04 3.15 3.24 2e5rA8 PHE 9 HB3 0.13 0.02 0.11 -0.04 3.06 3.27 2e5rA8 PHE 9 HD2 0.07 0.08 -0.07 -0.04 7.28 7.33 2e5rA8 PHE 9 HE2 0.02 0.01 -0.04 -0.04 7.38 7.34 2e5rA8 PHE 9 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2e5rA8 HIS 10 H 0.18 -0.04 -0.75 -0.55 8.41 7.25 2e5rA8 HIS 10 HA 0.05 0.07 0.46 -0.75 4.63 4.45 2e5rA8 HIS 10 HB2 0.02 -0.03 0.05 -0.04 3.26 3.26 2e5rA8 HIS 10 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 2e5rA8 HIS 10 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2e5rA8 HIS 10 HE1 -0.02 -0.04 -0.08 -0.04 7.75 7.57 2e5rA8 PRO 11 HA -0.02 0.06 0.34 -0.51 4.44 4.31 2e5rA8 PRO 11 HB2 0.09 0.01 -0.00 -0.04 2.28 2.33 2e5rA8 PRO 11 HB3 0.17 0.01 0.07 -0.04 2.02 2.23 2e5rA8 PRO 11 HG2 0.11 0.07 -0.07 -0.04 2.03 2.09 2e5rA8 PRO 11 HG3 0.09 0.02 0.03 -0.04 2.03 2.13 2e5rA8 PRO 11 HD2 0.15 0.11 -0.09 -0.04 3.68 3.81 2e5rA8 PRO 11 HD3 0.29 0.06 0.08 -0.04 3.65 4.03 2e5rA8 VAL 12 H -0.01 0.20 0.00 -0.55 8.24 7.89 2e5rA8 VAL 12 HA -0.03 0.19 0.82 -0.75 4.13 4.35 2e5rA8 VAL 12 HB -0.17 0.15 0.06 -0.04 2.12 2.11 2e5rA8 VAL 12 HG13 -0.65 -0.01 -0.18 -0.04 0.97 0.09 2e5rA8 VAL 12 HG23 -0.57 -0.02 -0.26 -0.04 0.95 0.06 2e5rA8 GLU 13 H 0.47 0.24 -0.08 -0.55 8.60 8.68 2e5rA8 GLU 13 HA 0.23 0.42 0.88 -0.75 4.29 5.06 2e5rA8 GLU 13 HB2 0.20 -0.04 0.05 -0.04 2.09 2.26 2e5rA8 GLU 13 HB3 0.21 0.06 -0.03 -0.04 1.99 2.20 2e5rA8 GLU 13 HG2 0.12 0.15 -0.03 -0.04 2.34 2.54 2e5rA8 GLU 13 HG3 0.12 -0.09 -0.36 -0.04 2.34 1.97 2e5rA8 CYS 14 H 0.21 0.09 0.01 -0.55 8.50 8.26 2e5rA8 CYS 14 HA 0.01 0.13 0.28 -0.75 4.58 4.24 2e5rA8 CYS 14 HB2 0.11 0.01 0.10 -0.04 2.97 3.16 2e5rA8 CYS 14 HB3 -0.03 -0.24 0.00 -0.04 2.97 2.66 2e5rA8 SER 15 H -0.14 0.03 0.12 -0.55 8.46 7.93 2e5rA8 SER 15 HA -0.11 0.28 0.71 -0.75 4.49 4.61 2e5rA8 SER 15 HB2 -0.16 -0.04 0.05 -0.04 3.95 3.76 2e5rA8 SER 15 HB3 -0.17 0.12 0.15 -0.04 3.93 3.99 2e5rA8 TYR 16 H -0.14 -0.16 0.10 -0.55 8.29 7.54 2e5rA8 TYR 16 HA -0.27 0.35 0.94 -0.75 4.56 4.83 2e5rA8 TYR 16 HB2 -0.11 0.07 0.03 -0.04 3.06 3.02 2e5rA8 TYR 16 HB3 -0.04 -0.21 0.23 -0.04 2.98 2.91 2e5rA8 TYR 16 HD2 0.04 -0.01 -0.25 -0.04 7.15 6.90 2e5rA8 TYR 16 HE2 0.03 0.01 -0.04 -0.04 6.85 6.82 2e5rA8 CYS 17 H 0.17 0.03 0.16 -0.55 8.50 8.30 2e5rA8 CYS 17 HA 0.27 0.19 0.34 -0.75 4.58 4.63 2e5rA8 CYS 17 HB2 0.11 0.11 0.10 -0.04 2.97 3.26 2e5rA8 CYS 17 HB3 0.08 -0.01 0.15 -0.04 2.97 3.16 2e5rA8 HIS 18 H -0.23 -0.19 -0.99 -0.55 8.41 6.46 2e5rA8 HIS 18 HA 0.08 0.04 0.11 -0.75 4.63 4.10 2e5rA8 HIS 18 HB2 0.03 0.08 -0.20 -0.04 3.26 3.13 2e5rA8 HIS 18 HB3 0.04 0.02 0.09 -0.04 3.20 3.31 2e5rA8 HIS 18 HD2 0.02 0.12 -0.09 -0.04 6.97 6.97 2e5rA8 HIS 18 HE1 -0.12 -0.08 0.04 -0.04 7.75 7.54 2e5rA8 SER 19 H 0.12 -0.24 -0.25 -0.55 8.46 7.54 2e5rA8 SER 19 HA 0.09 0.15 0.36 -0.75 4.49 4.33 2e5rA8 SER 19 HB2 0.09 -0.10 0.07 -0.04 3.95 3.96 2e5rA8 SER 19 HB3 0.13 0.06 -0.01 -0.04 3.93 4.07 2e5rA8 GLU 20 H 0.05 -0.12 0.24 -0.55 8.60 8.22 2e5rA8 GLU 20 HA 0.06 0.32 0.97 -0.75 4.29 4.89 2e5rA8 GLU 20 HB2 0.03 -0.00 0.04 -0.04 2.09 2.11 2e5rA8 GLU 20 HB3 0.04 0.11 -0.01 -0.04 1.99 2.09 2e5rA8 GLU 20 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 2e5rA8 GLU 20 HG3 0.02 0.04 0.02 -0.04 2.34 2.39 2e5rA8 SER 21 H 0.02 -0.11 0.19 -0.55 8.46 8.01 2e5rA8 SER 21 HA -0.01 0.05 0.38 -0.75 4.49 4.15 2e5rA8 SER 21 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 2e5rA8 SER 21 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 2e5rA8 MET 22 H -0.03 0.10 0.15 -0.55 8.47 8.14 2e5rA8 MET 22 HA -0.14 0.11 0.43 -0.75 4.52 4.17 2e5rA8 MET 22 HB2 -0.07 0.03 0.17 -0.04 2.15 2.24 2e5rA8 MET 22 HB3 -0.06 -0.03 0.24 -0.04 2.03 2.14 2e5rA8 MET 22 HG2 -0.15 -0.06 -0.06 -0.04 2.63 2.31 2e5rA8 MET 22 HG3 -0.19 0.07 -0.01 -0.04 2.56 2.39 2e5rA8 MET 22 HE3 -0.14 0.02 -0.01 -0.04 2.10 1.93 2e5rA8 MET 23 H -0.18 0.38 0.21 -0.55 8.47 8.33 2e5rA8 MET 23 HA 0.26 0.19 0.89 -0.75 4.52 5.10 2e5rA8 MET 23 HB2 0.10 0.06 0.13 -0.04 2.15 2.40 2e5rA8 MET 23 HB3 0.32 -0.12 0.09 -0.04 2.03 2.28 2e5rA8 MET 23 HG2 0.05 0.10 -0.15 -0.04 2.63 2.58 2e5rA8 MET 23 HG3 0.02 0.05 -0.48 -0.04 2.56 2.11 2e5rA8 MET 23 HE3 -0.20 0.02 -0.02 -0.04 2.10 1.86 2e5rA8 GLY 24 H -0.37 0.25 -0.10 -0.55 8.43 7.66 2e5rA8 GLY 24 HA2 -1.31 0.12 0.43 -0.51 4.01 2.73 2e5rA8 GLY 24 HA3 -0.67 0.09 0.35 -0.51 4.01 3.27 2e5rA8 PHE 25 H 0.37 0.69 -0.31 -0.55 8.34 8.53 2e5rA8 PHE 25 HA 0.03 0.24 0.91 -0.75 4.62 5.05 2e5rA8 PHE 25 HB2 0.12 -0.20 0.16 -0.04 3.15 3.20 2e5rA8 PHE 25 HB3 -0.22 0.06 0.01 -0.04 3.06 2.86 2e5rA8 PHE 25 HD2 0.04 -0.01 -0.22 -0.04 7.28 7.04 2e5rA8 PHE 25 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.36 2e5rA8 PHE 25 HZ -0.02 0.05 -0.04 -0.04 7.32 7.27 2e5rA8 ARG 26 H 0.32 0.30 0.07 -0.55 8.46 8.60 2e5rA8 ARG 26 HA -0.38 0.11 0.76 -0.75 4.34 4.07 2e5rA8 ARG 26 HB2 -1.52 -0.03 0.05 -0.04 1.90 0.36 2e5rA8 ARG 26 HB3 -0.20 0.06 0.23 -0.04 1.80 1.85 2e5rA8 ARG 26 HG2 -0.48 -0.01 -0.05 -0.04 1.67 1.08 2e5rA8 ARG 26 HG3 -0.35 0.03 -0.29 -0.04 1.67 1.02 2e5rA8 ARG 26 HD2 -0.52 0.01 -0.10 -0.04 3.22 2.56 2e5rA8 ARG 26 HD3 -0.71 -0.01 -0.03 -0.04 3.22 2.43 2e5rA8 TYR 27 H -0.08 0.53 0.32 -0.55 8.29 8.50 2e5rA8 TYR 27 HA 0.01 0.43 0.94 -0.75 4.56 5.19 2e5rA8 TYR 27 HB2 -0.07 0.07 0.06 -0.04 3.06 3.08 2e5rA8 TYR 27 HB3 -0.19 -0.02 -0.18 -0.04 2.98 2.55 2e5rA8 TYR 27 HD2 0.01 -0.01 -0.41 -0.04 7.15 6.71 2e5rA8 TYR 27 HE2 0.09 -0.09 -0.10 -0.04 6.85 6.71 2e5rA8 ARG 28 H 0.09 0.63 0.23 -0.55 8.46 8.86 2e5rA8 ARG 28 HA -0.04 0.14 1.02 -0.75 4.34 4.71 2e5rA8 ARG 28 HB2 -0.36 -0.11 0.00 -0.04 1.90 1.39 2e5rA8 ARG 28 HB3 -0.23 0.02 0.14 -0.04 1.80 1.69 2e5rA8 ARG 28 HG2 -0.06 0.20 -0.10 -0.04 1.67 1.67 2e5rA8 ARG 28 HG3 -0.16 -0.12 -0.06 -0.04 1.67 1.29 2e5rA8 ARG 28 HD2 -0.19 -0.01 -0.03 -0.04 3.22 2.95 2e5rA8 ARG 28 HD3 -0.61 -0.08 -0.03 -0.04 3.22 2.46 2e5rA8 CYS 29 H 0.11 0.51 0.27 -0.55 8.50 8.84 2e5rA8 CYS 29 HA 0.15 0.22 0.44 -0.75 4.58 4.63 2e5rA8 CYS 29 HB2 0.30 0.00 0.02 -0.04 2.97 3.25 2e5rA8 CYS 29 HB3 0.21 -0.06 -0.04 -0.04 2.97 3.04 2e5rA8 GLN 30 H 0.06 0.41 0.15 -0.55 8.47 8.54 2e5rA8 GLN 30 HA 0.03 0.11 0.46 -0.75 4.36 4.21 2e5rA8 GLN 30 HB2 -0.11 -0.14 0.23 -0.04 2.15 2.09 2e5rA8 GLN 30 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 2e5rA8 GLN 30 HG2 0.02 0.04 -0.13 -0.04 2.40 2.29 2e5rA8 GLN 30 HG3 0.03 -0.04 -0.10 -0.04 2.39 2.23 2e5rA8 GLN 30 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 2e5rA8 GLN 30 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2e5rA8 GLN 31 H -0.24 0.07 0.05 -0.55 8.47 7.80 2e5rA8 GLN 31 HA -0.07 0.23 0.90 -0.75 4.36 4.66 2e5rA8 GLN 31 HB2 -0.15 -0.01 0.03 -0.04 2.15 1.97 2e5rA8 GLN 31 HB3 -0.28 -0.03 0.18 -0.04 2.02 1.85 2e5rA8 GLN 31 HG2 -0.09 0.01 -0.13 -0.04 2.40 2.14 2e5rA8 GLN 31 HG3 -0.07 0.04 -0.00 -0.04 2.39 2.31 2e5rA8 GLN 31 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 2e5rA8 GLN 31 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2e5rA8 CYS 32 H -0.03 0.43 0.04 -0.55 8.50 8.39 2e5rA8 CYS 32 HA -0.07 0.05 0.35 -0.75 4.58 4.15 2e5rA8 CYS 32 HB2 0.11 -0.00 -0.48 -0.04 2.97 2.57 2e5rA8 CYS 32 HB3 0.14 -0.11 -0.20 -0.04 2.97 2.76 2e5rA8 HIS 33 H -0.02 0.10 0.04 -0.55 8.41 7.99 2e5rA8 HIS 33 HA 0.03 0.14 0.47 -0.75 4.63 4.52 2e5rA8 HIS 33 HB2 0.06 -0.08 0.17 -0.04 3.26 3.37 2e5rA8 HIS 33 HB3 0.04 0.07 0.02 -0.04 3.20 3.28 2e5rA8 HIS 33 HD2 0.02 0.04 -0.01 -0.04 6.97 6.97 2e5rA8 HIS 33 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2e5rA8 ASN 34 H 0.21 0.09 -0.06 -0.55 8.53 8.22 2e5rA8 ASN 34 HA 0.05 0.23 0.77 -0.75 4.76 5.07 2e5rA8 ASN 34 HB2 0.08 -0.03 0.15 -0.04 2.88 3.04 2e5rA8 ASN 34 HB3 0.03 0.02 0.05 -0.04 2.79 2.84 2e5rA8 ASN 34 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2e5rA8 ASN 34 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2e5rA8 TYR 35 H 0.11 0.31 -0.20 -0.55 8.29 7.96 2e5rA8 TYR 35 HA -0.02 0.18 0.88 -0.75 4.56 4.85 2e5rA8 TYR 35 HB2 0.06 -0.08 -0.21 -0.04 3.06 2.79 2e5rA8 TYR 35 HB3 0.00 -0.02 0.07 -0.04 2.98 2.99 2e5rA8 TYR 35 HD2 -0.14 0.00 -0.11 -0.04 7.15 6.86 2e5rA8 TYR 35 HE2 -0.27 0.04 -0.13 -0.04 6.85 6.44 2e5rA8 GLN 36 H -0.24 0.21 0.09 -0.55 8.47 7.99 2e5rA8 GLN 36 HA -0.10 0.36 1.08 -0.75 4.36 4.94 2e5rA8 GLN 36 HB2 -0.19 -0.02 0.01 -0.04 2.15 1.91 2e5rA8 GLN 36 HB3 -0.26 -0.02 -0.06 -0.04 2.02 1.64 2e5rA8 GLN 36 HG2 -0.26 0.01 -0.16 -0.04 2.40 1.95 2e5rA8 GLN 36 HG3 -0.15 0.00 -0.36 -0.04 2.39 1.84 2e5rA8 GLN 36 HE21 -0.27 0.04 -0.09 -0.04 6.97 6.61 2e5rA8 GLN 36 HE22 -0.19 0.03 -0.07 -0.04 7.69 7.41 2e5rA8 LEU 37 H -0.06 0.76 0.37 -0.55 8.37 8.90 2e5rA8 LEU 37 HA -0.09 -0.07 0.77 -0.75 4.35 4.20 2e5rA8 LEU 37 HB2 0.04 0.13 -0.05 -0.04 1.64 1.72 2e5rA8 LEU 37 HB3 -0.03 -0.14 0.10 -0.04 1.64 1.53 2e5rA8 LEU 37 HG -0.24 -0.02 -0.66 -0.04 1.64 0.67 2e5rA8 LEU 37 HD13 0.06 0.03 -0.16 -0.04 0.93 0.81 2e5rA8 LEU 37 HD23 -0.23 -0.01 0.14 -0.04 0.89 0.74 2e5rA8 CYS 38 H 0.04 -0.01 0.22 -0.55 8.50 8.20 2e5rA8 CYS 38 HA 0.34 0.51 1.00 -0.75 4.58 5.68 2e5rA8 CYS 38 HB2 0.24 0.03 0.22 -0.04 2.97 3.43 2e5rA8 CYS 38 HB3 0.23 0.05 0.08 -0.04 2.97 3.29 2e5rA8 GLN 39 H 0.28 0.25 0.17 -0.55 8.47 8.62 2e5rA8 GLN 39 HA 0.16 0.13 0.34 -0.75 4.36 4.24 2e5rA8 GLN 39 HB2 -0.15 0.05 0.14 -0.04 2.15 2.15 2e5rA8 GLN 39 HB3 -0.30 -0.05 0.10 -0.04 2.02 1.72 2e5rA8 GLN 39 HG2 -0.61 0.01 -0.06 -0.04 2.40 1.70 2e5rA8 GLN 39 HG3 -0.01 0.04 0.02 -0.04 2.39 2.41 2e5rA8 GLN 39 HE21 -1.01 -0.03 -0.11 -0.04 6.97 5.78 2e5rA8 GLN 39 HE22 -0.65 0.04 -0.03 -0.04 7.69 7.00 2e5rA8 ASP 40 H -0.08 0.06 -0.14 -0.55 8.40 7.68 2e5rA8 ASP 40 HA -0.17 0.15 0.37 -0.75 4.63 4.22 2e5rA8 ASP 40 HB2 -0.13 0.07 0.08 -0.04 2.71 2.69 2e5rA8 ASP 40 HB3 -0.04 -0.14 0.11 -0.04 2.70 2.59 2e5rA8 CYS 41 H -0.02 -0.05 -0.12 -0.55 8.50 7.75 2e5rA8 CYS 41 HA -0.33 0.08 0.30 -0.75 4.58 3.88 2e5rA8 CYS 41 HB2 -0.06 -0.12 0.22 -0.04 2.97 2.97 2e5rA8 CYS 41 HB3 -0.34 0.12 0.01 -0.04 2.97 2.72 2e5rA8 PHE 42 H 0.18 0.49 -0.37 -0.55 8.34 8.09 2e5rA8 PHE 42 HA 0.01 0.01 0.41 -0.75 4.62 4.29 2e5rA8 PHE 42 HB2 -0.08 -0.02 -0.03 -0.04 3.15 2.99 2e5rA8 PHE 42 HB3 0.06 0.06 0.10 -0.04 3.06 3.23 2e5rA8 PHE 42 HD2 -0.03 -0.04 -0.05 -0.04 7.28 7.12 2e5rA8 PHE 42 HE2 -0.01 0.07 -0.04 -0.04 7.38 7.36 2e5rA8 PHE 42 HZ -0.00 -0.02 0.01 -0.04 7.32 7.26 2e5rA8 TRP 43 H 0.49 0.59 0.10 -0.55 7.97 8.60 2e5rA8 TRP 43 HA -0.15 -0.02 0.33 -0.75 4.62 4.03 2e5rA8 TRP 43 HB2 -0.03 0.04 0.22 -0.04 3.23 3.42 2e5rA8 TRP 43 HB3 -0.04 -0.03 -0.01 -0.04 3.23 3.10 2e5rA8 TRP 43 HD1 0.04 0.04 0.11 -0.04 7.22 7.37 2e5rA8 TRP 43 HE1 0.00 -0.04 -0.01 -0.04 10.20 10.12 2e5rA8 TRP 43 HE3 -0.03 0.02 -0.02 -0.04 7.59 7.52 2e5rA8 TRP 43 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.36 2e5rA8 TRP 43 HZ3 -0.02 -0.00 -0.01 -0.04 7.13 7.06 2e5rA8 TRP 43 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.12 2e5rA8 ARG 44 H 0.14 0.42 -0.46 -0.55 8.46 8.00 2e5rA8 ARG 44 HA 0.06 0.03 0.59 -0.75 4.34 4.26 2e5rA8 ARG 44 HB2 0.07 0.03 0.01 -0.04 1.90 1.97 2e5rA8 ARG 44 HB3 0.09 -0.02 0.01 -0.04 1.80 1.84 2e5rA8 ARG 44 HG2 0.11 0.02 -0.06 -0.04 1.67 1.70 2e5rA8 ARG 44 HG3 0.07 -0.11 -0.08 -0.04 1.67 1.51 2e5rA8 ARG 44 HD2 0.08 0.08 -0.02 -0.04 3.22 3.33 2e5rA8 ARG 44 HD3 0.09 -0.06 -0.05 -0.04 3.22 3.16 2e5rA8 GLY 45 H 0.03 0.39 0.00 -0.55 8.43 8.31 2e5rA8 GLY 45 HA2 0.01 -0.04 0.47 -0.51 4.01 3.93 2e5rA8 GLY 45 HA3 0.00 0.11 0.73 -0.51 4.01 4.34 2e5rA8 HIS 46 H 0.22 0.17 0.14 -0.55 8.41 8.41 2e5rA8 HIS 46 HA -0.01 0.21 0.93 -0.75 4.63 5.01 2e5rA8 HIS 46 HB2 0.01 -0.05 -0.01 -0.04 3.26 3.17 2e5rA8 HIS 46 HB3 -0.03 -0.02 -0.05 -0.04 3.20 3.06 2e5rA8 HIS 46 HD2 -0.07 0.33 -0.50 -0.04 6.97 6.68 2e5rA8 HIS 46 HE1 -0.71 -0.06 -0.00 -0.04 7.75 6.93 2e5rA8 ALA 47 H 0.03 0.29 0.17 -0.55 8.40 8.34 2e5rA8 ALA 47 HA 0.35 0.02 0.22 -0.75 4.34 4.18 2e5rA8 ALA 47 HB3 0.11 0.01 -0.41 -0.04 1.41 1.07 2e5rA8 GLY 48 H 0.05 0.69 0.14 -0.55 8.43 8.76 2e5rA8 GLY 48 HA2 0.03 0.10 0.39 -0.51 4.01 4.02 2e5rA8 GLY 48 HA3 0.08 0.01 0.41 -0.51 4.01 4.00 2e5rA8 GLY 49 H 0.03 0.16 0.14 -0.55 8.43 8.22 2e5rA8 GLY 49 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 2e5rA8 GLY 49 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2e5rA8 SER 50 H 0.04 -0.17 -0.81 -0.55 8.46 6.98 2e5rA8 SER 50 HA -0.00 0.16 0.74 -0.75 4.49 4.64 2e5rA8 SER 50 HB2 0.09 -0.10 0.10 -0.04 3.95 4.00 2e5rA8 SER 50 HB3 0.06 -0.00 0.01 -0.04 3.93 3.96 2e5rA8 HIS 51 H 0.03 -0.06 0.06 -0.55 8.41 7.89 2e5rA8 HIS 51 HA -0.34 0.08 0.49 -0.75 4.63 4.11 2e5rA8 HIS 51 HB2 -1.10 -0.03 0.07 -0.04 3.26 2.17 2e5rA8 HIS 51 HB3 -0.49 -0.11 0.04 -0.04 3.20 2.59 2e5rA8 HIS 51 HD2 -0.40 -0.04 0.01 -0.04 6.97 6.49 2e5rA8 HIS 51 HE1 0.12 0.15 0.03 -0.04 7.75 8.00 2e5rA8 SER 52 H -1.61 0.14 0.25 -0.55 8.46 6.68 2e5rA8 SER 52 HA -0.31 0.24 0.96 -0.75 4.49 4.62 2e5rA8 SER 52 HB2 -0.54 0.18 0.04 -0.04 3.95 3.58 2e5rA8 SER 52 HB3 -0.92 -0.09 0.15 -0.04 3.93 3.03 2e5rA8 ASN 53 H -0.13 0.18 0.14 -0.55 8.53 8.17 2e5rA8 ASN 53 HA 0.07 0.22 0.35 -0.75 4.76 4.64 2e5rA8 ASN 53 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 2e5rA8 ASN 53 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 2e5rA8 ASN 53 HD21 0.04 -0.04 -0.18 -0.04 7.03 6.81 2e5rA8 ASN 53 HD22 -0.01 0.09 -0.03 -0.04 7.74 7.75 2e5rA8 GLN 54 H -0.10 -0.06 -0.28 -0.55 8.47 7.47 2e5rA8 GLN 54 HA 0.01 0.15 0.45 -0.75 4.36 4.21 2e5rA8 GLN 54 HB2 -0.02 -0.07 0.04 -0.04 2.15 2.06 2e5rA8 GLN 54 HB3 0.03 0.01 -0.03 -0.04 2.02 1.99 2e5rA8 GLN 54 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 2e5rA8 GLN 54 HG3 -0.03 -0.05 -0.03 -0.04 2.39 2.24 2e5rA8 GLN 54 HE21 -0.05 -0.06 0.01 -0.04 6.97 6.83 2e5rA8 GLN 54 HE22 -0.03 0.02 0.00 -0.04 7.69 7.64 2e5rA8 HIS 55 H -0.09 -0.02 -0.30 -0.55 8.41 7.46 2e5rA8 HIS 55 HA -0.04 -0.09 0.40 -0.75 4.63 4.15 2e5rA8 HIS 55 HB2 -0.75 0.31 0.23 -0.04 3.26 3.02 2e5rA8 HIS 55 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 2e5rA8 HIS 55 HD2 -0.13 -0.04 0.02 -0.04 6.97 6.78 2e5rA8 HIS 55 HE1 -0.14 0.08 0.11 -0.04 7.75 7.76 2e5rA8 GLN 56 H 0.07 -0.03 0.24 -0.55 8.47 8.21 2e5rA8 GLN 56 HA 0.24 0.22 0.57 -0.75 4.36 4.63 2e5rA8 GLN 56 HB2 0.05 -0.08 0.13 -0.04 2.15 2.22 2e5rA8 GLN 56 HB3 0.07 0.02 0.04 -0.04 2.02 2.11 2e5rA8 GLN 56 HG2 0.15 0.05 0.07 -0.04 2.40 2.63 2e5rA8 GLN 56 HG3 0.08 0.06 0.07 -0.04 2.39 2.56 2e5rA8 GLN 56 HE21 0.03 -0.02 0.03 -0.04 6.97 6.96 2e5rA8 GLN 56 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 2e5rA8 MET 57 H -0.02 0.22 0.11 -0.55 8.47 8.22 2e5rA8 MET 57 HA 0.04 0.17 0.61 -0.75 4.52 4.59 2e5rA8 MET 57 HB2 -0.78 -0.03 -0.09 -0.04 2.15 1.21 2e5rA8 MET 57 HB3 -0.10 -0.02 -0.39 -0.04 2.03 1.49 2e5rA8 MET 57 HG2 0.13 0.08 -0.47 -0.04 2.63 2.34 2e5rA8 MET 57 HG3 0.00 0.06 -0.27 -0.04 2.56 2.31 2e5rA8 MET 57 HE3 0.13 0.02 -0.16 -0.04 2.10 2.05 2e5rA8 LYS 58 H 0.11 0.85 0.07 -0.55 8.42 8.90 2e5rA8 LYS 58 HA 0.09 0.12 0.83 -0.75 4.32 4.60 2e5rA8 LYS 58 HB2 0.31 0.11 0.08 -0.04 1.87 2.33 2e5rA8 LYS 58 HB3 0.07 0.01 0.04 -0.04 1.79 1.87 2e5rA8 LYS 58 HG2 0.08 -0.05 -0.20 -0.04 1.46 1.24 2e5rA8 LYS 58 HG3 0.09 0.03 -0.03 -0.04 1.46 1.51 2e5rA8 LYS 58 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 2e5rA8 LYS 58 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.54 2e5rA8 LYS 58 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2e5rA8 LYS 58 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 2e5rA8 GLU 59 H 0.09 0.13 0.17 -0.55 8.60 8.45 2e5rA8 GLU 59 HA 0.07 0.24 0.80 -0.75 4.29 4.65 2e5rA8 GLU 59 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 2e5rA8 GLU 59 HB3 0.25 -0.01 0.04 -0.04 1.99 2.23 2e5rA8 GLU 59 HG2 0.03 -0.04 0.17 -0.04 2.34 2.46 2e5rA8 GLU 59 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.23 2e5rA8 TYR 60 H 0.09 0.59 0.39 -0.55 8.29 8.81 2e5rA8 TYR 60 HA -0.03 0.20 0.96 -0.75 4.56 4.93 2e5rA8 TYR 60 HB2 -0.11 0.03 0.09 -0.04 3.06 3.02 2e5rA8 TYR 60 HB3 -0.07 -0.06 -0.04 -0.04 2.98 2.77 2e5rA8 TYR 60 HD2 -0.04 0.01 -0.25 -0.04 7.15 6.82 2e5rA8 TYR 60 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.77 2e5rA8 THR 61 H 0.03 0.22 0.07 -0.55 8.28 8.05 2e5rA8 THR 61 HA 0.08 0.16 0.93 -0.75 4.39 4.80 2e5rA8 THR 61 HB -0.00 0.05 0.09 -0.04 4.32 4.42 2e5rA8 THR 61 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.02 2e5rA8 SER 62 H 0.20 0.07 -0.09 -0.55 8.46 8.10 2e5rA8 SER 62 HA 0.05 0.26 0.91 -0.75 4.49 4.95 2e5rA8 SER 62 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 2e5rA8 SER 62 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.91 2e5rA8 TRP 63 H 0.42 -0.00 0.03 -0.55 7.97 7.86 2e5rA8 TRP 63 HA -0.03 0.28 0.44 -0.75 4.62 4.56 2e5rA8 TRP 63 HB2 0.03 0.21 0.06 -0.04 3.23 3.49 2e5rA8 TRP 63 HB3 -0.02 -0.05 0.03 -0.04 3.23 3.15 2e5rA8 TRP 63 HD1 -0.08 -0.12 0.03 -0.04 7.22 7.01 2e5rA8 TRP 63 HE1 -0.12 -0.20 -0.32 -0.04 10.20 9.52 2e5rA8 TRP 63 HE3 0.05 0.12 -0.02 -0.04 7.59 7.69 2e5rA8 TRP 63 HZ2 0.03 -0.02 -0.28 -0.04 7.44 7.12 2e5rA8 TRP 63 HZ3 0.04 -0.09 -0.41 -0.04 7.13 6.63 2e5rA8 TRP 63 HH2 0.04 -0.13 -0.19 -0.04 7.19 6.87