============================================================================= 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 -9.132 8.492 -11.597 -99.200 -91.000 HIS 10 0.900 -5.684 1.630 -9.063 -99.200 -91.000 TYR 16 0.840 -13.587 -8.167 8.658 -99.200 -91.000 HIS 18 0.900 -15.027 -0.228 1.780 -99.200 -91.000 PHE 25 1.000 1.277 0.616 5.491 -99.200 -91.000 TYR 27 0.840 0.586 -6.042 5.129 -99.200 -91.000 HIS 33 0.900 -10.504 -19.435 -4.068 -99.200 -91.000 TYR 35 0.840 -8.169 -13.324 3.971 -99.200 -91.000 PHE 42 1.000 -0.478 -10.456 9.052 -99.200 -91.000 TRP 43 1.040 0.134 -4.460 13.151 -99.200 -91.000 TRP6 43 1.020 0.910 -2.941 14.781 -99.200 -91.000 HIS 46 0.900 -9.833 -8.741 10.657 -99.200 -91.000 HIS 51 0.900 -6.510 -15.924 5.511 -99.200 -91.000 HIS 55 0.900 -4.398 -19.970 4.336 -99.200 -91.000 TYR 60 0.840 2.136 -8.460 -4.001 -99.200 -91.000 TRP 63 1.040 -5.339 -1.620 -0.401 -99.200 -91.000 TRP6 63 1.020 -5.540 -3.315 1.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5rA20 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 2e5rA20 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2e5rA20 SER 2 H 0.00 0.21 0.15 -0.55 8.46 8.28 2e5rA20 SER 2 HA 0.00 0.07 0.45 -0.75 4.49 4.26 2e5rA20 SER 2 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 2e5rA20 SER 2 HB3 0.00 0.24 -0.19 -0.04 3.93 3.94 2e5rA20 SER 3 H 0.00 0.29 0.19 -0.55 8.46 8.40 2e5rA20 SER 3 HA 0.01 0.05 0.47 -0.75 4.49 4.26 2e5rA20 SER 3 HB2 0.00 0.12 -0.30 -0.04 3.95 3.73 2e5rA20 SER 3 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.77 2e5rA20 GLY 4 H 0.01 0.22 0.20 -0.55 8.43 8.31 2e5rA20 GLY 4 HA2 0.01 0.20 0.84 -0.51 4.01 4.55 2e5rA20 GLY 4 HA3 0.01 0.02 0.28 -0.51 4.01 3.80 2e5rA20 SER 5 H 0.01 0.23 0.13 -0.55 8.46 8.29 2e5rA20 SER 5 HA 0.02 0.11 0.77 -0.75 4.49 4.64 2e5rA20 SER 5 HB2 0.02 0.04 -0.19 -0.04 3.95 3.78 2e5rA20 SER 5 HB3 0.03 -0.00 0.05 -0.04 3.93 3.97 2e5rA20 SER 6 H 0.04 0.27 0.14 -0.55 8.46 8.36 2e5rA20 SER 6 HA 0.02 0.14 0.63 -0.75 4.49 4.53 2e5rA20 SER 6 HB2 0.02 0.01 -0.30 -0.04 3.95 3.64 2e5rA20 SER 6 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 2e5rA20 GLY 7 H 0.02 0.20 0.11 -0.55 8.43 8.21 2e5rA20 GLY 7 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.81 2e5rA20 GLY 7 HA3 0.10 0.17 0.70 -0.51 4.01 4.47 2e5rA20 VAL 8 H -0.25 0.09 0.15 -0.55 8.24 7.68 2e5rA20 VAL 8 HA -0.06 0.12 0.48 -0.75 4.13 3.91 2e5rA20 VAL 8 HB -0.13 0.04 0.01 -0.04 2.12 2.00 2e5rA20 VAL 8 HG13 -0.12 -0.00 0.04 -0.04 0.97 0.84 2e5rA20 VAL 8 HG23 -0.59 -0.01 0.06 -0.04 0.95 0.37 2e5rA20 PHE 9 H -0.73 -0.06 -0.04 -0.55 8.34 6.95 2e5rA20 PHE 9 HA -0.01 -0.03 0.29 -0.75 4.62 4.11 2e5rA20 PHE 9 HB2 -0.03 0.03 -0.08 -0.04 3.15 3.03 2e5rA20 PHE 9 HB3 -0.09 0.03 -0.06 -0.04 3.06 2.89 2e5rA20 PHE 9 HD2 -0.03 0.03 0.01 -0.04 7.28 7.26 2e5rA20 PHE 9 HE2 -0.01 0.02 0.03 -0.04 7.38 7.38 2e5rA20 PHE 9 HZ -0.00 0.02 0.02 -0.04 7.32 7.31 2e5rA20 HIS 10 H -0.27 0.03 0.09 -0.55 8.41 7.72 2e5rA20 HIS 10 HA 0.06 0.25 0.89 -0.75 4.63 5.07 2e5rA20 HIS 10 HB2 0.07 0.21 0.08 -0.04 3.26 3.58 2e5rA20 HIS 10 HB3 0.05 0.01 0.09 -0.04 3.20 3.30 2e5rA20 HIS 10 HD2 0.10 0.09 0.01 -0.04 6.97 7.12 2e5rA20 HIS 10 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73 2e5rA20 PRO 11 HA 0.02 0.01 0.33 -0.51 4.44 4.29 2e5rA20 PRO 11 HB2 0.01 0.06 -0.12 -0.04 2.28 2.19 2e5rA20 PRO 11 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.98 2e5rA20 PRO 11 HG2 0.01 0.01 -0.06 -0.04 2.03 1.95 2e5rA20 PRO 11 HG3 0.03 0.03 -0.04 -0.04 2.03 2.02 2e5rA20 PRO 11 HD2 0.08 0.11 0.24 -0.04 3.68 4.08 2e5rA20 PRO 11 HD3 0.09 0.32 -0.08 -0.04 3.65 3.94 2e5rA20 VAL 12 H 0.07 0.12 0.05 -0.55 8.24 7.93 2e5rA20 VAL 12 HA 0.43 -0.01 0.52 -0.75 4.13 4.31 2e5rA20 VAL 12 HB 0.14 0.11 0.21 -0.04 2.12 2.53 2e5rA20 VAL 12 HG13 0.38 -0.09 -0.15 -0.04 0.97 1.07 2e5rA20 VAL 12 HG23 0.11 0.00 -0.08 -0.04 0.95 0.94 2e5rA20 GLU 13 H -0.17 0.39 0.17 -0.55 8.60 8.45 2e5rA20 GLU 13 HA -0.15 0.22 0.78 -0.75 4.29 4.39 2e5rA20 GLU 13 HB2 -0.22 0.02 -0.03 -0.04 2.09 1.81 2e5rA20 GLU 13 HB3 -0.43 0.05 -0.01 -0.04 1.99 1.56 2e5rA20 GLU 13 HG2 -0.27 0.19 -0.06 -0.04 2.34 2.15 2e5rA20 GLU 13 HG3 -0.10 -0.16 -0.70 -0.04 2.34 1.34 2e5rA20 CYS 14 H -0.23 0.12 0.04 -0.55 8.50 7.88 2e5rA20 CYS 14 HA -1.35 0.21 0.58 -0.75 4.58 3.27 2e5rA20 CYS 14 HB2 0.05 0.03 0.09 -0.04 2.97 3.10 2e5rA20 CYS 14 HB3 -0.01 -0.24 0.05 -0.04 2.97 2.73 2e5rA20 SER 15 H -0.22 0.04 0.24 -0.55 8.46 7.98 2e5rA20 SER 15 HA -0.11 0.31 0.85 -0.75 4.49 4.79 2e5rA20 SER 15 HB2 -0.16 0.06 0.08 -0.04 3.95 3.88 2e5rA20 SER 15 HB3 -0.10 -0.00 0.22 -0.04 3.93 4.00 2e5rA20 TYR 16 H 0.09 -0.09 0.19 -0.55 8.29 7.94 2e5rA20 TYR 16 HA 0.02 0.29 0.74 -0.75 4.56 4.85 2e5rA20 TYR 16 HB2 0.06 0.05 0.09 -0.04 3.06 3.22 2e5rA20 TYR 16 HB3 0.12 -0.22 0.23 -0.04 2.98 3.07 2e5rA20 TYR 16 HD2 0.15 -0.01 -0.26 -0.04 7.15 6.98 2e5rA20 TYR 16 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 2e5rA20 CYS 17 H 0.32 -0.02 0.14 -0.55 8.50 8.39 2e5rA20 CYS 17 HA 0.29 0.21 0.39 -0.75 4.58 4.72 2e5rA20 CYS 17 HB2 0.14 0.11 0.08 -0.04 2.97 3.26 2e5rA20 CYS 17 HB3 0.19 -0.01 0.13 -0.04 2.97 3.24 2e5rA20 HIS 18 H 0.12 -0.18 -0.76 -0.55 8.41 7.04 2e5rA20 HIS 18 HA -0.10 0.08 0.09 -0.75 4.63 3.95 2e5rA20 HIS 18 HB2 -0.05 0.10 -0.32 -0.04 3.26 2.94 2e5rA20 HIS 18 HB3 -0.03 0.08 -0.04 -0.04 3.20 3.17 2e5rA20 HIS 18 HD2 -0.14 0.31 0.02 -0.04 6.97 7.11 2e5rA20 HIS 18 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.62 2e5rA20 SER 19 H 0.01 -0.23 -0.26 -0.55 8.46 7.44 2e5rA20 SER 19 HA -0.00 0.15 0.32 -0.75 4.49 4.21 2e5rA20 SER 19 HB2 0.06 -0.08 0.05 -0.04 3.95 3.93 2e5rA20 SER 19 HB3 0.07 0.05 -0.03 -0.04 3.93 3.98 2e5rA20 GLU 20 H -0.01 -0.13 0.22 -0.55 8.60 8.14 2e5rA20 GLU 20 HA -0.08 0.29 0.94 -0.75 4.29 4.69 2e5rA20 GLU 20 HB2 -0.03 0.01 0.03 -0.04 2.09 2.06 2e5rA20 GLU 20 HB3 -0.05 0.10 -0.04 -0.04 1.99 1.95 2e5rA20 GLU 20 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 2e5rA20 GLU 20 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 2e5rA20 SER 21 H 0.01 -0.16 0.18 -0.55 8.46 7.94 2e5rA20 SER 21 HA 0.01 0.08 0.34 -0.75 4.49 4.17 2e5rA20 SER 21 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2e5rA20 SER 21 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 2e5rA20 MET 22 H 0.03 0.11 0.11 -0.55 8.47 8.18 2e5rA20 MET 22 HA 0.07 0.20 0.67 -0.75 4.52 4.70 2e5rA20 MET 22 HB2 0.02 0.02 0.16 -0.04 2.15 2.30 2e5rA20 MET 22 HB3 0.03 -0.02 0.26 -0.04 2.03 2.26 2e5rA20 MET 22 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 2e5rA20 MET 22 HG3 0.02 -0.03 -0.05 -0.04 2.56 2.46 2e5rA20 MET 22 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2e5rA20 MET 23 H 0.15 0.49 -0.01 -0.55 8.47 8.55 2e5rA20 MET 23 HA 0.28 0.20 0.90 -0.75 4.52 5.15 2e5rA20 MET 23 HB2 0.21 0.03 0.07 -0.04 2.15 2.42 2e5rA20 MET 23 HB3 0.24 -0.07 0.01 -0.04 2.03 2.16 2e5rA20 MET 23 HG2 0.07 -0.03 -0.40 -0.04 2.63 2.22 2e5rA20 MET 23 HG3 -0.00 -0.08 -0.08 -0.04 2.56 2.35 2e5rA20 MET 23 HE3 -0.07 -0.01 -0.06 -0.04 2.10 1.92 2e5rA20 GLY 24 H -0.03 0.26 -0.01 -0.55 8.43 8.11 2e5rA20 GLY 24 HA2 -0.22 0.02 0.53 -0.51 4.01 3.83 2e5rA20 GLY 24 HA3 -0.31 0.10 0.41 -0.51 4.01 3.70 2e5rA20 PHE 25 H -0.22 0.53 -0.24 -0.55 8.34 7.85 2e5rA20 PHE 25 HA -0.50 0.34 0.85 -0.75 4.62 4.55 2e5rA20 PHE 25 HB2 -0.19 -0.25 0.16 -0.04 3.15 2.82 2e5rA20 PHE 25 HB3 -0.27 0.05 0.01 -0.04 3.06 2.81 2e5rA20 PHE 25 HD2 -0.07 -0.04 -0.27 -0.04 7.28 6.85 2e5rA20 PHE 25 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 2e5rA20 PHE 25 HZ -0.05 0.04 -0.03 -0.04 7.32 7.24 2e5rA20 ARG 26 H -0.62 0.39 -0.19 -0.55 8.46 7.49 2e5rA20 ARG 26 HA -1.39 0.15 0.71 -0.75 4.34 3.06 2e5rA20 ARG 26 HB2 -0.61 -0.14 -0.24 -0.04 1.90 0.87 2e5rA20 ARG 26 HB3 -0.27 -0.03 -0.15 -0.04 1.80 1.31 2e5rA20 ARG 26 HG2 -0.05 0.04 -0.41 -0.04 1.67 1.20 2e5rA20 ARG 26 HG3 0.30 0.02 -0.19 -0.04 1.67 1.76 2e5rA20 ARG 26 HD2 -0.06 -0.11 -0.15 -0.04 3.22 2.86 2e5rA20 ARG 26 HD3 -0.21 0.05 -0.14 -0.04 3.22 2.88 2e5rA20 TYR 27 H -0.17 0.57 0.18 -0.55 8.29 8.33 2e5rA20 TYR 27 HA -0.03 0.36 0.75 -0.75 4.56 4.89 2e5rA20 TYR 27 HB2 -0.07 0.05 0.08 -0.04 3.06 3.08 2e5rA20 TYR 27 HB3 -0.19 -0.05 -0.17 -0.04 2.98 2.54 2e5rA20 TYR 27 HD2 -0.13 0.05 -0.35 -0.04 7.15 6.68 2e5rA20 TYR 27 HE2 -0.02 -0.08 -0.14 -0.04 6.85 6.56 2e5rA20 ARG 28 H 0.11 0.67 0.20 -0.55 8.46 8.90 2e5rA20 ARG 28 HA 0.12 0.21 0.94 -0.75 4.34 4.86 2e5rA20 ARG 28 HB2 -0.16 -0.09 0.01 -0.04 1.90 1.63 2e5rA20 ARG 28 HB3 -0.06 0.04 0.16 -0.04 1.80 1.90 2e5rA20 ARG 28 HG2 0.05 0.22 -0.11 -0.04 1.67 1.79 2e5rA20 ARG 28 HG3 0.02 -0.10 -0.05 -0.04 1.67 1.50 2e5rA20 ARG 28 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 2e5rA20 ARG 28 HD3 -0.30 -0.07 -0.02 -0.04 3.22 2.79 2e5rA20 CYS 29 H 0.22 0.51 0.26 -0.55 8.50 8.94 2e5rA20 CYS 29 HA 0.24 0.06 0.27 -0.75 4.58 4.39 2e5rA20 CYS 29 HB2 0.45 -0.02 -0.01 -0.04 2.97 3.35 2e5rA20 CYS 29 HB3 0.29 -0.06 -0.09 -0.04 2.97 3.07 2e5rA20 GLN 30 H 0.12 0.33 0.15 -0.55 8.47 8.53 2e5rA20 GLN 30 HA 0.06 0.12 0.49 -0.75 4.36 4.27 2e5rA20 GLN 30 HB2 -0.03 -0.09 0.26 -0.04 2.15 2.24 2e5rA20 GLN 30 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 2e5rA20 GLN 30 HG2 0.05 0.01 -0.06 -0.04 2.40 2.36 2e5rA20 GLN 30 HG3 0.06 0.13 -0.07 -0.04 2.39 2.47 2e5rA20 GLN 30 HE21 0.03 0.02 -0.05 -0.04 6.97 6.94 2e5rA20 GLN 30 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2e5rA20 GLN 31 H -0.15 0.08 0.06 -0.55 8.47 7.92 2e5rA20 GLN 31 HA -0.02 0.23 0.91 -0.75 4.36 4.72 2e5rA20 GLN 31 HB2 -0.12 -0.02 0.05 -0.04 2.15 2.03 2e5rA20 GLN 31 HB3 -0.21 -0.02 0.18 -0.04 2.02 1.93 2e5rA20 GLN 31 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.28 2e5rA20 GLN 31 HG3 -0.03 0.03 0.01 -0.04 2.39 2.36 2e5rA20 GLN 31 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 2e5rA20 GLN 31 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 2e5rA20 CYS 32 H 0.02 0.44 0.07 -0.55 8.50 8.48 2e5rA20 CYS 32 HA -0.13 0.07 0.32 -0.75 4.58 4.09 2e5rA20 CYS 32 HB2 0.15 -0.01 -0.51 -0.04 2.97 2.55 2e5rA20 CYS 32 HB3 0.10 -0.14 -0.15 -0.04 2.97 2.73 2e5rA20 HIS 33 H -0.16 0.09 0.03 -0.55 8.41 7.82 2e5rA20 HIS 33 HA 0.05 0.19 0.61 -0.75 4.63 4.73 2e5rA20 HIS 33 HB2 0.07 -0.13 0.16 -0.04 3.26 3.33 2e5rA20 HIS 33 HB3 0.05 0.07 0.03 -0.04 3.20 3.30 2e5rA20 HIS 33 HD2 0.04 0.06 -0.13 -0.04 6.97 6.89 2e5rA20 HIS 33 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 2e5rA20 ASN 34 H 0.22 0.09 -0.03 -0.55 8.53 8.27 2e5rA20 ASN 34 HA 0.12 0.24 0.78 -0.75 4.76 5.14 2e5rA20 ASN 34 HB2 0.11 -0.02 0.17 -0.04 2.88 3.09 2e5rA20 ASN 34 HB3 0.07 0.04 0.04 -0.04 2.79 2.90 2e5rA20 ASN 34 HD21 0.05 -0.00 -0.02 -0.04 7.03 7.02 2e5rA20 ASN 34 HD22 0.04 0.03 -0.06 -0.04 7.74 7.70 2e5rA20 TYR 35 H 0.20 0.31 -0.18 -0.55 8.29 8.06 2e5rA20 TYR 35 HA 0.05 0.16 0.87 -0.75 4.56 4.89 2e5rA20 TYR 35 HB2 0.09 -0.06 -0.21 -0.04 3.06 2.84 2e5rA20 TYR 35 HB3 0.06 -0.04 0.08 -0.04 2.98 3.04 2e5rA20 TYR 35 HD2 -0.14 0.03 -0.07 -0.04 7.15 6.92 2e5rA20 TYR 35 HE2 -0.33 0.05 -0.10 -0.04 6.85 6.43 2e5rA20 GLN 36 H -0.09 0.21 0.02 -0.55 8.47 8.07 2e5rA20 GLN 36 HA 0.17 0.43 1.00 -0.75 4.36 5.21 2e5rA20 GLN 36 HB2 0.10 -0.01 0.03 -0.04 2.15 2.23 2e5rA20 GLN 36 HB3 0.63 -0.01 -0.10 -0.04 2.02 2.50 2e5rA20 GLN 36 HG2 0.22 0.02 -0.15 -0.04 2.40 2.45 2e5rA20 GLN 36 HG3 0.13 0.09 -0.18 -0.04 2.39 2.39 2e5rA20 GLN 36 HE21 0.04 0.03 -0.09 -0.04 6.97 6.91 2e5rA20 GLN 36 HE22 0.04 0.03 -0.08 -0.04 7.69 7.64 2e5rA20 LEU 37 H 0.22 0.75 0.29 -0.55 8.37 9.09 2e5rA20 LEU 37 HA 0.25 0.02 1.02 -0.75 4.35 4.88 2e5rA20 LEU 37 HB2 0.12 0.11 0.02 -0.04 1.64 1.85 2e5rA20 LEU 37 HB3 0.07 -0.13 0.10 -0.04 1.64 1.64 2e5rA20 LEU 37 HG -0.34 0.00 -0.27 -0.04 1.64 0.99 2e5rA20 LEU 37 HD13 0.10 0.03 -0.10 -0.04 0.93 0.93 2e5rA20 LEU 37 HD23 -0.18 0.01 -0.05 -0.04 0.89 0.63 2e5rA20 CYS 38 H 0.29 -0.02 0.20 -0.55 8.50 8.42 2e5rA20 CYS 38 HA 0.19 0.57 0.94 -0.75 4.58 5.53 2e5rA20 CYS 38 HB2 0.18 -0.00 0.17 -0.04 2.97 3.28 2e5rA20 CYS 38 HB3 0.73 0.09 0.04 -0.04 2.97 3.79 2e5rA20 GLN 39 H 0.09 0.23 0.12 -0.55 8.47 8.36 2e5rA20 GLN 39 HA -0.02 0.13 0.30 -0.75 4.36 4.02 2e5rA20 GLN 39 HB2 -0.66 0.04 0.12 -0.04 2.15 1.61 2e5rA20 GLN 39 HB3 -0.57 -0.07 0.08 -0.04 2.02 1.42 2e5rA20 GLN 39 HG2 -0.86 0.02 -0.10 -0.04 2.40 1.42 2e5rA20 GLN 39 HG3 -0.11 0.04 0.01 -0.04 2.39 2.30 2e5rA20 GLN 39 HE21 -0.98 0.00 -0.02 -0.04 6.97 5.93 2e5rA20 GLN 39 HE22 -0.52 0.03 -0.02 -0.04 7.69 7.14 2e5rA20 ASP 40 H -0.21 0.05 -0.16 -0.55 8.40 7.53 2e5rA20 ASP 40 HA -0.26 0.15 0.36 -0.75 4.63 4.12 2e5rA20 ASP 40 HB2 -0.18 0.05 0.08 -0.04 2.71 2.62 2e5rA20 ASP 40 HB3 -0.06 -0.18 0.11 -0.04 2.70 2.52 2e5rA20 CYS 41 H -0.04 -0.02 -0.08 -0.55 8.50 7.80 2e5rA20 CYS 41 HA -0.43 0.08 0.31 -0.75 4.58 3.78 2e5rA20 CYS 41 HB2 -0.00 -0.15 0.22 -0.04 2.97 2.99 2e5rA20 CYS 41 HB3 -0.30 0.11 0.02 -0.04 2.97 2.76 2e5rA20 PHE 42 H 0.12 0.51 -0.32 -0.55 8.34 8.09 2e5rA20 PHE 42 HA -0.03 -0.03 0.40 -0.75 4.62 4.20 2e5rA20 PHE 42 HB2 -0.21 -0.04 -0.03 -0.04 3.15 2.83 2e5rA20 PHE 42 HB3 -0.04 0.11 0.04 -0.04 3.06 3.13 2e5rA20 PHE 42 HD2 -0.04 -0.03 -0.06 -0.04 7.28 7.12 2e5rA20 PHE 42 HE2 0.03 0.06 -0.02 -0.04 7.38 7.40 2e5rA20 PHE 42 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 2e5rA20 TRP 43 H 0.40 0.52 0.04 -0.55 7.97 8.38 2e5rA20 TRP 43 HA -0.12 -0.02 0.36 -0.75 4.62 4.08 2e5rA20 TRP 43 HB2 -0.05 0.06 0.26 -0.04 3.23 3.46 2e5rA20 TRP 43 HB3 -0.05 -0.04 -0.01 -0.04 3.23 3.08 2e5rA20 TRP 43 HD1 0.02 0.02 0.08 -0.04 7.22 7.30 2e5rA20 TRP 43 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.10 2e5rA20 TRP 43 HE3 -0.03 0.02 -0.03 -0.04 7.59 7.51 2e5rA20 TRP 43 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 2e5rA20 TRP 43 HZ3 -0.02 -0.00 -0.02 -0.04 7.13 7.05 2e5rA20 TRP 43 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.11 2e5rA20 ARG 44 H 0.11 0.42 -0.34 -0.55 8.46 8.10 2e5rA20 ARG 44 HA 0.06 0.04 0.55 -0.75 4.34 4.24 2e5rA20 ARG 44 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 2e5rA20 ARG 44 HB3 0.11 -0.02 0.00 -0.04 1.80 1.85 2e5rA20 ARG 44 HG2 0.11 -0.01 -0.09 -0.04 1.67 1.64 2e5rA20 ARG 44 HG3 0.07 -0.12 -0.11 -0.04 1.67 1.46 2e5rA20 ARG 44 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.14 2e5rA20 ARG 44 HD3 0.08 0.03 -0.01 -0.04 3.22 3.27 2e5rA20 GLY 45 H -0.01 0.50 0.01 -0.55 8.43 8.39 2e5rA20 GLY 45 HA2 -0.05 -0.03 0.44 -0.51 4.01 3.85 2e5rA20 GLY 45 HA3 -0.02 0.13 0.73 -0.51 4.01 4.35 2e5rA20 HIS 46 H 0.18 0.15 0.14 -0.55 8.41 8.33 2e5rA20 HIS 46 HA -0.03 0.23 0.95 -0.75 4.63 5.03 2e5rA20 HIS 46 HB2 -0.02 -0.08 0.01 -0.04 3.26 3.13 2e5rA20 HIS 46 HB3 -0.07 -0.00 -0.01 -0.04 3.20 3.08 2e5rA20 HIS 46 HD2 -1.10 -0.08 0.00 -0.04 6.97 5.75 2e5rA20 HIS 46 HE1 -0.16 0.03 -0.08 -0.04 7.75 7.49 2e5rA20 ALA 47 H 0.11 0.30 0.20 -0.55 8.40 8.47 2e5rA20 ALA 47 HA 0.37 0.02 0.31 -0.75 4.34 4.28 2e5rA20 ALA 47 HB3 0.12 0.01 -0.25 -0.04 1.41 1.25 2e5rA20 GLY 48 H 0.04 0.92 0.32 -0.55 8.43 9.16 2e5rA20 GLY 48 HA2 0.04 0.10 0.41 -0.51 4.01 4.04 2e5rA20 GLY 48 HA3 0.08 0.01 0.43 -0.51 4.01 4.02 2e5rA20 GLY 49 H 0.02 0.17 0.14 -0.55 8.43 8.21 2e5rA20 GLY 49 HA2 -0.02 0.07 0.31 -0.51 4.01 3.87 2e5rA20 GLY 49 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 2e5rA20 SER 50 H 0.02 -0.10 -0.60 -0.55 8.46 7.24 2e5rA20 SER 50 HA -0.01 0.14 0.58 -0.75 4.49 4.45 2e5rA20 SER 50 HB2 0.05 -0.00 0.03 -0.04 3.95 3.99 2e5rA20 SER 50 HB3 0.05 -0.12 0.08 -0.04 3.93 3.90 2e5rA20 HIS 51 H -0.01 -0.06 0.00 -0.55 8.41 7.80 2e5rA20 HIS 51 HA -0.36 0.14 0.67 -0.75 4.63 4.32 2e5rA20 HIS 51 HB2 -1.06 -0.02 0.01 -0.04 3.26 2.15 2e5rA20 HIS 51 HB3 -0.54 -0.11 0.07 -0.04 3.20 2.58 2e5rA20 HIS 51 HD2 -0.35 -0.02 -0.04 -0.04 6.97 6.51 2e5rA20 HIS 51 HE1 0.22 0.11 -0.05 -0.04 7.75 7.99 2e5rA20 SER 52 H -1.51 0.18 0.17 -0.55 8.46 6.75 2e5rA20 SER 52 HA -0.34 0.17 0.81 -0.75 4.49 4.37 2e5rA20 SER 52 HB2 -0.43 0.14 0.01 -0.04 3.95 3.63 2e5rA20 SER 52 HB3 -1.05 0.02 0.07 -0.04 3.93 2.93 2e5rA20 ASN 53 H -0.14 0.21 0.12 -0.55 8.53 8.17 2e5rA20 ASN 53 HA 0.06 0.15 0.30 -0.75 4.76 4.52 2e5rA20 ASN 53 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 2e5rA20 ASN 53 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 2e5rA20 ASN 53 HD21 0.05 -0.00 -0.05 -0.04 7.03 6.98 2e5rA20 ASN 53 HD22 -0.04 0.05 -0.01 -0.04 7.74 7.70 2e5rA20 GLN 54 H -0.12 -0.04 -0.71 -0.55 8.47 7.05 2e5rA20 GLN 54 HA 0.03 0.15 0.50 -0.75 4.36 4.29 2e5rA20 GLN 54 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.09 2e5rA20 GLN 54 HB3 0.04 0.01 0.17 -0.04 2.02 2.20 2e5rA20 GLN 54 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.36 2e5rA20 GLN 54 HG3 -0.03 -0.06 -0.06 -0.04 2.39 2.20 2e5rA20 GLN 54 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 2e5rA20 GLN 54 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2e5rA20 HIS 55 H 0.04 0.34 -0.78 -0.55 8.41 7.47 2e5rA20 HIS 55 HA -0.01 0.07 0.93 -0.75 4.63 4.87 2e5rA20 HIS 55 HB2 -0.60 0.18 0.15 -0.04 3.26 2.96 2e5rA20 HIS 55 HB3 0.09 -0.09 -0.01 -0.04 3.20 3.15 2e5rA20 HIS 55 HD2 -0.12 0.07 -0.39 -0.04 6.97 6.49 2e5rA20 HIS 55 HE1 -0.14 0.10 0.13 -0.04 7.75 7.79 2e5rA20 GLN 56 H 0.09 0.13 0.16 -0.55 8.47 8.30 2e5rA20 GLN 56 HA 0.22 0.10 0.49 -0.75 4.36 4.42 2e5rA20 GLN 56 HB2 0.08 0.01 0.12 -0.04 2.15 2.32 2e5rA20 GLN 56 HB3 0.08 -0.01 0.02 -0.04 2.02 2.06 2e5rA20 GLN 56 HG2 0.07 -0.00 0.00 -0.04 2.40 2.43 2e5rA20 GLN 56 HG3 0.11 0.05 0.08 -0.04 2.39 2.59 2e5rA20 GLN 56 HE21 0.06 -0.01 0.00 -0.04 6.97 6.99 2e5rA20 GLN 56 HE22 0.07 0.00 -0.01 -0.04 7.69 7.71 2e5rA20 MET 57 H 0.10 0.13 0.14 -0.55 8.47 8.29 2e5rA20 MET 57 HA 0.13 0.15 0.59 -0.75 4.52 4.64 2e5rA20 MET 57 HB2 -0.49 -0.02 -0.12 -0.04 2.15 1.48 2e5rA20 MET 57 HB3 0.01 -0.05 -0.32 -0.04 2.03 1.63 2e5rA20 MET 57 HG2 0.29 0.09 -0.11 -0.04 2.63 2.85 2e5rA20 MET 57 HG3 -0.16 -0.04 -0.11 -0.04 2.56 2.21 2e5rA20 MET 57 HE3 0.16 0.01 -0.11 -0.04 2.10 2.12 2e5rA20 LYS 58 H 0.15 0.47 -0.09 -0.55 8.42 8.39 2e5rA20 LYS 58 HA 0.09 0.12 0.94 -0.75 4.32 4.72 2e5rA20 LYS 58 HB2 0.16 0.07 -0.07 -0.04 1.87 1.99 2e5rA20 LYS 58 HB3 0.37 -0.03 0.09 -0.04 1.79 2.17 2e5rA20 LYS 58 HG2 0.11 -0.01 -0.04 -0.04 1.46 1.47 2e5rA20 LYS 58 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 2e5rA20 LYS 58 HD2 0.06 0.04 -0.06 -0.04 1.69 1.69 2e5rA20 LYS 58 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 2e5rA20 LYS 58 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2e5rA20 LYS 58 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2e5rA20 GLU 59 H 0.07 0.15 0.10 -0.55 8.60 8.37 2e5rA20 GLU 59 HA -0.27 0.08 0.50 -0.75 4.29 3.85 2e5rA20 GLU 59 HB2 -0.18 0.06 0.00 -0.04 2.09 1.94 2e5rA20 GLU 59 HB3 0.14 -0.04 0.04 -0.04 1.99 2.09 2e5rA20 GLU 59 HG2 -0.01 -0.04 0.15 -0.04 2.34 2.40 2e5rA20 GLU 59 HG3 -0.09 0.04 0.01 -0.04 2.34 2.25 2e5rA20 TYR 60 H -0.17 0.48 0.31 -0.55 8.29 8.37 2e5rA20 TYR 60 HA -0.12 0.20 0.89 -0.75 4.56 4.79 2e5rA20 TYR 60 HB2 -0.15 0.13 0.08 -0.04 3.06 3.08 2e5rA20 TYR 60 HB3 -0.11 -0.17 0.12 -0.04 2.98 2.78 2e5rA20 TYR 60 HD2 -0.05 0.06 -0.15 -0.04 7.15 6.97 2e5rA20 TYR 60 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2e5rA20 THR 61 H 0.07 0.13 0.13 -0.55 8.28 8.06 2e5rA20 THR 61 HA -0.13 0.10 0.44 -0.75 4.39 4.05 2e5rA20 THR 61 HB -0.05 0.03 0.04 -0.04 4.32 4.30 2e5rA20 THR 61 HG23 -0.04 0.01 0.07 -0.04 1.22 1.22 2e5rA20 SER 62 H -0.03 0.23 0.08 -0.55 8.46 8.19 2e5rA20 SER 62 HA -0.34 -0.04 0.22 -0.75 4.49 3.57 2e5rA20 SER 62 HB2 -0.15 0.27 -0.19 -0.04 3.95 3.84 2e5rA20 SER 62 HB3 -0.01 0.03 -0.16 -0.04 3.93 3.74 2e5rA20 TRP 63 H -0.27 0.10 -0.07 -0.55 7.97 7.19 2e5rA20 TRP 63 HA 0.02 0.25 0.71 -0.75 4.62 4.84 2e5rA20 TRP 63 HB2 0.01 0.10 0.02 -0.04 3.23 3.33 2e5rA20 TRP 63 HB3 -0.02 -0.05 -0.12 -0.04 3.23 3.00 2e5rA20 TRP 63 HD1 0.03 0.02 0.03 -0.04 7.22 7.26 2e5rA20 TRP 63 HE1 0.03 -0.01 -0.28 -0.04 10.20 9.90 2e5rA20 TRP 63 HE3 -0.01 -0.00 -0.14 -0.04 7.59 7.40 2e5rA20 TRP 63 HZ2 0.05 -0.12 -0.19 -0.04 7.44 7.14 2e5rA20 TRP 63 HZ3 0.02 -0.11 -0.67 -0.04 7.13 6.32 2e5rA20 TRP 63 HH2 0.05 -0.30 -0.48 -0.04 7.19 6.42