============================================================================= 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 -3.533 5.638 -9.045 -99.200 -91.000 HIS 10 0.900 -0.166 5.665 -1.010 -99.200 -91.000 TYR 16 0.840 -12.891 -8.229 7.656 -99.200 -91.000 HIS 18 0.900 -14.286 -1.721 1.049 -99.200 -91.000 PHE 25 1.000 3.355 0.546 3.225 -99.200 -91.000 TYR 27 0.840 1.044 -5.654 5.086 -99.200 -91.000 HIS 33 0.900 -10.299 -19.268 -5.104 -99.200 -91.000 TYR 35 0.840 -8.425 -13.387 3.786 -99.200 -91.000 PHE 42 1.000 -0.813 -10.906 8.881 -99.200 -91.000 TRP 43 1.040 0.172 -4.918 13.183 -99.200 -91.000 TRP6 43 1.020 1.051 -3.563 14.902 -99.200 -91.000 HIS 46 0.900 -10.140 -8.599 10.429 -99.200 -91.000 HIS 51 0.900 -6.675 -15.675 5.513 -99.200 -91.000 HIS 55 0.900 -4.295 -19.885 4.528 -99.200 -91.000 TYR 60 0.840 2.143 -10.179 -3.473 -99.200 -91.000 TRP 63 1.040 -4.185 -4.481 -2.601 -99.200 -91.000 TRP6 63 1.020 -5.018 -3.332 -0.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5rA7 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.61 2e5rA7 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2e5rA7 SER 2 H 0.00 0.16 0.09 -0.55 8.46 8.16 2e5rA7 SER 2 HA 0.00 0.13 0.76 -0.75 4.49 4.63 2e5rA7 SER 2 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2e5rA7 SER 2 HB3 0.00 0.00 -0.05 -0.04 3.93 3.84 2e5rA7 SER 3 H 0.00 0.24 0.12 -0.55 8.46 8.27 2e5rA7 SER 3 HA 0.00 0.16 0.96 -0.75 4.49 4.86 2e5rA7 SER 3 HB2 0.00 0.09 -0.09 -0.04 3.95 3.91 2e5rA7 SER 3 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2e5rA7 GLY 4 H 0.00 0.20 0.10 -0.55 8.43 8.18 2e5rA7 GLY 4 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 2e5rA7 GLY 4 HA3 0.00 0.01 0.31 -0.51 4.01 3.83 2e5rA7 SER 5 H 0.01 -0.03 -0.46 -0.55 8.46 7.43 2e5rA7 SER 5 HA 0.01 -0.03 0.22 -0.75 4.49 3.94 2e5rA7 SER 5 HB2 0.00 0.17 -0.14 -0.04 3.95 3.94 2e5rA7 SER 5 HB3 0.00 0.15 0.33 -0.04 3.93 4.37 2e5rA7 SER 6 H 0.01 0.05 -0.20 -0.55 8.46 7.77 2e5rA7 SER 6 HA 0.01 0.19 0.83 -0.75 4.49 4.77 2e5rA7 SER 6 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 2e5rA7 SER 6 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 2e5rA7 GLY 7 H 0.02 0.23 -0.10 -0.55 8.43 8.04 2e5rA7 GLY 7 HA2 0.04 0.24 0.88 -0.51 4.01 4.65 2e5rA7 GLY 7 HA3 0.03 0.02 0.32 -0.51 4.01 3.87 2e5rA7 VAL 8 H 0.04 0.20 -0.24 -0.55 8.24 7.69 2e5rA7 VAL 8 HA 0.07 0.11 0.61 -0.75 4.13 4.17 2e5rA7 VAL 8 HB 0.03 0.04 -0.07 -0.04 2.12 2.08 2e5rA7 VAL 8 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2e5rA7 VAL 8 HG23 0.02 0.00 -0.05 -0.04 0.95 0.89 2e5rA7 PHE 9 H 0.20 0.15 0.09 -0.55 8.34 8.23 2e5rA7 PHE 9 HA 0.04 0.14 0.69 -0.75 4.62 4.74 2e5rA7 PHE 9 HB2 0.02 0.03 0.08 -0.04 3.15 3.23 2e5rA7 PHE 9 HB3 0.02 -0.01 0.24 -0.04 3.06 3.27 2e5rA7 PHE 9 HD2 0.02 -0.00 0.03 -0.04 7.28 7.29 2e5rA7 PHE 9 HE2 0.02 -0.00 -0.00 -0.04 7.38 7.35 2e5rA7 PHE 9 HZ 0.02 0.00 0.00 -0.04 7.32 7.31 2e5rA7 HIS 10 H -0.03 0.31 -0.09 -0.55 8.41 8.07 2e5rA7 HIS 10 HA -0.23 0.23 0.85 -0.75 4.63 4.73 2e5rA7 HIS 10 HB2 -0.07 -0.06 -0.16 -0.04 3.26 2.93 2e5rA7 HIS 10 HB3 -0.09 0.01 0.12 -0.04 3.20 3.19 2e5rA7 HIS 10 HD2 -0.08 -0.02 0.02 -0.04 6.97 6.84 2e5rA7 HIS 10 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.64 2e5rA7 PRO 11 HA -0.24 0.05 0.41 -0.51 4.44 4.15 2e5rA7 PRO 11 HB2 -0.17 0.01 0.07 -0.04 2.28 2.16 2e5rA7 PRO 11 HB3 -0.35 0.01 0.06 -0.04 2.02 1.69 2e5rA7 PRO 11 HG2 -0.39 0.04 0.12 -0.04 2.03 1.75 2e5rA7 PRO 11 HG3 -1.10 0.02 0.03 -0.04 2.03 0.94 2e5rA7 PRO 11 HD2 -0.60 0.22 -0.02 -0.04 3.68 3.24 2e5rA7 PRO 11 HD3 -1.72 -0.02 -0.43 -0.04 3.65 1.43 2e5rA7 VAL 12 H -0.21 0.26 0.16 -0.55 8.24 7.90 2e5rA7 VAL 12 HA -0.27 0.11 0.83 -0.75 4.13 4.05 2e5rA7 VAL 12 HB -0.25 0.08 0.14 -0.04 2.12 2.05 2e5rA7 VAL 12 HG13 -0.21 0.00 -0.06 -0.04 0.97 0.65 2e5rA7 VAL 12 HG23 -0.82 -0.02 -0.31 -0.04 0.95 -0.24 2e5rA7 GLU 13 H 0.24 0.17 -0.15 -0.55 8.60 8.31 2e5rA7 GLU 13 HA 0.12 0.58 0.94 -0.75 4.29 5.18 2e5rA7 GLU 13 HB2 0.14 -0.08 0.12 -0.04 2.09 2.22 2e5rA7 GLU 13 HB3 0.15 0.05 0.03 -0.04 1.99 2.18 2e5rA7 GLU 13 HG2 0.06 0.18 -0.03 -0.04 2.34 2.51 2e5rA7 GLU 13 HG3 0.03 -0.17 -0.29 -0.04 2.34 1.87 2e5rA7 CYS 14 H 0.16 0.29 -0.10 -0.55 8.50 8.30 2e5rA7 CYS 14 HA 0.03 0.11 0.20 -0.75 4.58 4.18 2e5rA7 CYS 14 HB2 0.10 0.18 0.07 -0.04 2.97 3.28 2e5rA7 CYS 14 HB3 -0.02 -0.25 -0.04 -0.04 2.97 2.62 2e5rA7 SER 15 H -0.30 0.01 0.23 -0.55 8.46 7.85 2e5rA7 SER 15 HA -0.63 0.33 0.94 -0.75 4.49 4.39 2e5rA7 SER 15 HB2 -0.44 0.10 0.19 -0.04 3.95 3.77 2e5rA7 SER 15 HB3 -0.31 0.02 0.02 -0.04 3.93 3.62 2e5rA7 TYR 16 H -0.09 -0.06 0.26 -0.55 8.29 7.84 2e5rA7 TYR 16 HA -0.09 0.26 0.72 -0.75 4.56 4.69 2e5rA7 TYR 16 HB2 -0.14 0.05 0.11 -0.04 3.06 3.04 2e5rA7 TYR 16 HB3 -0.05 -0.13 0.16 -0.04 2.98 2.92 2e5rA7 TYR 16 HD2 0.07 -0.01 -0.31 -0.04 7.15 6.86 2e5rA7 TYR 16 HE2 0.06 0.02 -0.03 -0.04 6.85 6.85 2e5rA7 CYS 17 H 0.09 -0.10 0.08 -0.55 8.50 8.03 2e5rA7 CYS 17 HA 0.20 0.34 0.79 -0.75 4.58 5.15 2e5rA7 CYS 17 HB2 0.12 0.10 0.11 -0.04 2.97 3.27 2e5rA7 CYS 17 HB3 0.18 0.01 -0.00 -0.04 2.97 3.11 2e5rA7 HIS 18 H -0.12 -0.03 -0.65 -0.55 8.41 7.07 2e5rA7 HIS 18 HA 0.01 0.29 -0.07 -0.75 4.63 4.11 2e5rA7 HIS 18 HB2 0.01 0.01 -0.41 -0.04 3.26 2.83 2e5rA7 HIS 18 HB3 0.01 0.03 0.08 -0.04 3.20 3.28 2e5rA7 HIS 18 HD2 -0.04 0.00 -0.24 -0.04 6.97 6.65 2e5rA7 HIS 18 HE1 -0.05 -0.04 0.02 -0.04 7.75 7.64 2e5rA7 SER 19 H 0.07 -0.30 -0.66 -0.55 8.46 7.02 2e5rA7 SER 19 HA 0.05 0.03 0.34 -0.75 4.49 4.16 2e5rA7 SER 19 HB2 0.03 -0.12 0.06 -0.04 3.95 3.88 2e5rA7 SER 19 HB3 0.06 -0.10 0.02 -0.04 3.93 3.87 2e5rA7 GLU 20 H 0.02 -0.13 0.26 -0.55 8.60 8.20 2e5rA7 GLU 20 HA 0.02 0.31 1.04 -0.75 4.29 4.90 2e5rA7 GLU 20 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 2e5rA7 GLU 20 HB3 0.02 0.10 0.05 -0.04 1.99 2.12 2e5rA7 GLU 20 HG2 0.01 -0.04 0.15 -0.04 2.34 2.42 2e5rA7 GLU 20 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 2e5rA7 SER 21 H -0.01 -0.15 0.20 -0.55 8.46 7.95 2e5rA7 SER 21 HA -0.02 0.05 0.43 -0.75 4.49 4.19 2e5rA7 SER 21 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.04 2e5rA7 SER 21 HB3 -0.05 0.03 0.00 -0.04 3.93 3.87 2e5rA7 MET 22 H -0.04 0.02 0.18 -0.55 8.47 8.09 2e5rA7 MET 22 HA -0.03 0.18 0.41 -0.75 4.52 4.33 2e5rA7 MET 22 HB2 -0.00 0.04 0.15 -0.04 2.15 2.29 2e5rA7 MET 22 HB3 -0.06 -0.14 0.17 -0.04 2.03 1.96 2e5rA7 MET 22 HG2 -0.12 -0.06 -0.25 -0.04 2.63 2.15 2e5rA7 MET 22 HG3 0.08 0.07 -0.04 -0.04 2.56 2.63 2e5rA7 MET 22 HE3 -0.24 0.01 -0.03 -0.04 2.10 1.80 2e5rA7 MET 23 H -0.11 -0.05 -0.05 -0.55 8.47 7.71 2e5rA7 MET 23 HA -0.25 -0.03 0.27 -0.75 4.52 3.76 2e5rA7 MET 23 HB2 -0.13 0.00 0.09 -0.04 2.15 2.07 2e5rA7 MET 23 HB3 -0.13 0.00 -0.08 -0.04 2.03 1.78 2e5rA7 MET 23 HG2 -0.22 -0.12 0.03 -0.04 2.63 2.28 2e5rA7 MET 23 HG3 -0.19 0.03 0.06 -0.04 2.56 2.41 2e5rA7 MET 23 HE3 -0.22 0.01 -0.00 -0.04 2.10 1.85 2e5rA7 GLY 24 H -0.29 0.03 0.11 -0.55 8.43 7.73 2e5rA7 GLY 24 HA2 -0.12 -0.24 0.51 -0.51 4.01 3.65 2e5rA7 GLY 24 HA3 -0.11 0.10 0.64 -0.51 4.01 4.13 2e5rA7 PHE 25 H -0.13 -0.05 0.18 -0.55 8.34 7.79 2e5rA7 PHE 25 HA -0.33 0.27 0.53 -0.75 4.62 4.33 2e5rA7 PHE 25 HB2 -0.42 -0.09 0.10 -0.04 3.15 2.70 2e5rA7 PHE 25 HB3 -0.57 0.09 0.08 -0.04 3.06 2.63 2e5rA7 PHE 25 HD2 -0.12 0.02 0.04 -0.04 7.28 7.18 2e5rA7 PHE 25 HE2 -0.02 0.02 -0.02 -0.04 7.38 7.32 2e5rA7 PHE 25 HZ -0.05 0.01 -0.03 -0.04 7.32 7.21 2e5rA7 ARG 26 H -0.35 0.19 0.15 -0.55 8.46 7.89 2e5rA7 ARG 26 HA -0.22 0.09 0.61 -0.75 4.34 4.06 2e5rA7 ARG 26 HB2 -0.62 0.33 0.19 -0.04 1.90 1.76 2e5rA7 ARG 26 HB3 -1.14 -0.03 -0.17 -0.04 1.80 0.41 2e5rA7 ARG 26 HG2 -2.37 0.07 -0.05 -0.04 1.67 -0.72 2e5rA7 ARG 26 HG3 -2.01 -0.02 -0.14 -0.04 1.67 -0.53 2e5rA7 ARG 26 HD2 -0.45 -0.09 0.05 -0.04 3.22 2.68 2e5rA7 ARG 26 HD3 -0.53 0.07 0.16 -0.04 3.22 2.88 2e5rA7 TYR 27 H 0.32 0.52 0.25 -0.55 8.29 8.83 2e5rA7 TYR 27 HA 0.12 0.28 0.91 -0.75 4.56 5.12 2e5rA7 TYR 27 HB2 0.03 0.06 -0.03 -0.04 3.06 3.08 2e5rA7 TYR 27 HB3 -0.11 0.00 -0.26 -0.04 2.98 2.57 2e5rA7 TYR 27 HD2 0.02 -0.02 -0.44 -0.04 7.15 6.68 2e5rA7 TYR 27 HE2 0.06 -0.11 -0.04 -0.04 6.85 6.72 2e5rA7 ARG 28 H 0.42 0.64 0.22 -0.55 8.46 9.19 2e5rA7 ARG 28 HA 0.19 0.13 1.05 -0.75 4.34 4.96 2e5rA7 ARG 28 HB2 0.26 -0.08 -0.03 -0.04 1.90 2.00 2e5rA7 ARG 28 HB3 0.15 0.04 0.06 -0.04 1.80 2.00 2e5rA7 ARG 28 HG2 0.04 0.10 0.05 -0.04 1.67 1.82 2e5rA7 ARG 28 HG3 0.02 -0.09 -0.04 -0.04 1.67 1.52 2e5rA7 ARG 28 HD2 -0.37 -0.06 -0.01 -0.04 3.22 2.74 2e5rA7 ARG 28 HD3 -0.29 0.09 -0.01 -0.04 3.22 2.97 2e5rA7 CYS 29 H 0.19 0.54 0.25 -0.55 8.50 8.94 2e5rA7 CYS 29 HA 0.24 0.05 0.24 -0.75 4.58 4.35 2e5rA7 CYS 29 HB2 0.47 -0.01 -0.06 -0.04 2.97 3.34 2e5rA7 CYS 29 HB3 0.29 -0.00 -0.06 -0.04 2.97 3.16 2e5rA7 GLN 30 H 0.13 0.20 0.08 -0.55 8.47 8.33 2e5rA7 GLN 30 HA 0.08 0.10 0.49 -0.75 4.36 4.28 2e5rA7 GLN 30 HB2 -0.04 -0.09 0.27 -0.04 2.15 2.24 2e5rA7 GLN 30 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.02 2e5rA7 GLN 30 HG2 0.06 -0.01 0.06 -0.04 2.40 2.47 2e5rA7 GLN 30 HG3 0.06 0.26 0.14 -0.04 2.39 2.80 2e5rA7 GLN 30 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2e5rA7 GLN 30 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2e5rA7 GLN 31 H -0.16 0.07 0.05 -0.55 8.47 7.89 2e5rA7 GLN 31 HA -0.05 0.23 0.90 -0.75 4.36 4.68 2e5rA7 GLN 31 HB2 -0.11 -0.00 0.03 -0.04 2.15 2.03 2e5rA7 GLN 31 HB3 -0.21 -0.03 0.19 -0.04 2.02 1.93 2e5rA7 GLN 31 HG2 -0.07 -0.01 -0.01 -0.04 2.40 2.26 2e5rA7 GLN 31 HG3 -0.08 -0.01 -0.15 -0.04 2.39 2.11 2e5rA7 GLN 31 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.83 2e5rA7 GLN 31 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2e5rA7 CYS 32 H -0.03 0.41 0.03 -0.55 8.50 8.36 2e5rA7 CYS 32 HA 0.01 0.03 0.36 -0.75 4.58 4.23 2e5rA7 CYS 32 HB2 0.17 -0.02 -0.48 -0.04 2.97 2.59 2e5rA7 CYS 32 HB3 0.18 -0.10 -0.24 -0.04 2.97 2.77 2e5rA7 HIS 33 H 0.12 0.11 0.04 -0.55 8.41 8.13 2e5rA7 HIS 33 HA 0.02 0.11 0.41 -0.75 4.63 4.42 2e5rA7 HIS 33 HB2 0.04 -0.12 0.16 -0.04 3.26 3.31 2e5rA7 HIS 33 HB3 0.02 0.07 0.03 -0.04 3.20 3.28 2e5rA7 HIS 33 HD2 0.04 -0.01 0.04 -0.04 6.97 6.99 2e5rA7 HIS 33 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 2e5rA7 ASN 34 H 0.20 0.08 -0.08 -0.55 8.53 8.19 2e5rA7 ASN 34 HA 0.03 0.26 0.80 -0.75 4.76 5.10 2e5rA7 ASN 34 HB2 -0.03 0.02 0.04 -0.04 2.88 2.88 2e5rA7 ASN 34 HB3 0.03 0.06 -0.11 -0.04 2.79 2.73 2e5rA7 ASN 34 HD21 -0.02 0.04 0.01 -0.04 7.03 7.03 2e5rA7 ASN 34 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2e5rA7 TYR 35 H 0.11 0.34 -0.20 -0.55 8.29 7.98 2e5rA7 TYR 35 HA -0.05 0.16 0.84 -0.75 4.56 4.76 2e5rA7 TYR 35 HB2 0.07 -0.07 -0.25 -0.04 3.06 2.77 2e5rA7 TYR 35 HB3 0.03 -0.03 0.04 -0.04 2.98 2.98 2e5rA7 TYR 35 HD2 -0.19 0.03 -0.11 -0.04 7.15 6.84 2e5rA7 TYR 35 HE2 -0.45 0.06 -0.11 -0.04 6.85 6.30 2e5rA7 GLN 36 H -0.32 0.21 0.04 -0.55 8.47 7.85 2e5rA7 GLN 36 HA -0.02 0.31 1.10 -0.75 4.36 5.00 2e5rA7 GLN 36 HB2 -0.62 -0.05 0.03 -0.04 2.15 1.47 2e5rA7 GLN 36 HB3 -0.60 0.02 -0.11 -0.04 2.02 1.30 2e5rA7 GLN 36 HG2 0.08 0.04 -0.17 -0.04 2.40 2.31 2e5rA7 GLN 36 HG3 -0.11 -0.02 -0.40 -0.04 2.39 1.81 2e5rA7 GLN 36 HE21 -0.21 0.02 -0.04 -0.04 6.97 6.71 2e5rA7 GLN 36 HE22 -0.14 -0.04 -0.11 -0.04 7.69 7.36 2e5rA7 LEU 37 H 0.11 0.88 0.34 -0.55 8.37 9.15 2e5rA7 LEU 37 HA -0.03 0.00 0.98 -0.75 4.35 4.55 2e5rA7 LEU 37 HB2 0.13 0.10 -0.03 -0.04 1.64 1.80 2e5rA7 LEU 37 HB3 0.02 -0.15 0.12 -0.04 1.64 1.60 2e5rA7 LEU 37 HG -0.34 -0.04 -0.42 -0.04 1.64 0.78 2e5rA7 LEU 37 HD13 0.10 0.02 -0.12 -0.04 0.93 0.89 2e5rA7 LEU 37 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 2e5rA7 CYS 38 H 0.10 0.00 0.21 -0.55 8.50 8.26 2e5rA7 CYS 38 HA 0.20 0.57 0.96 -0.75 4.58 5.56 2e5rA7 CYS 38 HB2 0.04 0.01 0.06 -0.04 2.97 3.04 2e5rA7 CYS 38 HB3 0.18 0.09 -0.06 -0.04 2.97 3.14 2e5rA7 GLN 39 H 0.20 0.21 0.15 -0.55 8.47 8.49 2e5rA7 GLN 39 HA 0.39 0.13 0.32 -0.75 4.36 4.45 2e5rA7 GLN 39 HB2 0.18 -0.08 0.24 -0.04 2.15 2.45 2e5rA7 GLN 39 HB3 -0.15 -0.06 0.17 -0.04 2.02 1.94 2e5rA7 GLN 39 HG2 -0.94 0.05 -0.13 -0.04 2.40 1.34 2e5rA7 GLN 39 HG3 -0.05 0.06 0.04 -0.04 2.39 2.40 2e5rA7 GLN 39 HE21 -0.43 -0.01 0.01 -0.04 6.97 6.50 2e5rA7 GLN 39 HE22 -0.18 0.05 0.02 -0.04 7.69 7.55 2e5rA7 ASP 40 H -0.07 0.05 -0.23 -0.55 8.40 7.61 2e5rA7 ASP 40 HA -0.13 0.11 0.33 -0.75 4.63 4.19 2e5rA7 ASP 40 HB2 -0.05 -0.09 0.06 -0.04 2.71 2.59 2e5rA7 ASP 40 HB3 -0.04 0.09 -0.06 -0.04 2.70 2.65 2e5rA7 CYS 41 H -0.01 -0.04 -0.14 -0.55 8.50 7.76 2e5rA7 CYS 41 HA -0.43 0.08 0.31 -0.75 4.58 3.78 2e5rA7 CYS 41 HB2 -0.02 -0.11 0.26 -0.04 2.97 3.06 2e5rA7 CYS 41 HB3 -0.34 0.09 0.02 -0.04 2.97 2.69 2e5rA7 PHE 42 H 0.25 0.44 -0.11 -0.55 8.34 8.36 2e5rA7 PHE 42 HA 0.06 -0.02 0.34 -0.75 4.62 4.24 2e5rA7 PHE 42 HB2 0.12 -0.04 -0.07 -0.04 3.15 3.12 2e5rA7 PHE 42 HB3 0.21 0.05 0.01 -0.04 3.06 3.28 2e5rA7 PHE 42 HD2 0.06 -0.05 -0.06 -0.04 7.28 7.20 2e5rA7 PHE 42 HE2 0.07 0.10 0.01 -0.04 7.38 7.51 2e5rA7 PHE 42 HZ 0.05 0.01 0.07 -0.04 7.32 7.40 2e5rA7 TRP 43 H 0.56 0.59 -0.10 -0.55 7.97 8.48 2e5rA7 TRP 43 HA -0.03 -0.03 0.34 -0.75 4.62 4.13 2e5rA7 TRP 43 HB2 0.03 0.12 0.21 -0.04 3.23 3.55 2e5rA7 TRP 43 HB3 0.01 -0.04 -0.02 -0.04 3.23 3.13 2e5rA7 TRP 43 HD1 0.14 -0.00 0.08 -0.04 7.22 7.39 2e5rA7 TRP 43 HE1 0.07 -0.05 -0.00 -0.04 10.20 10.19 2e5rA7 TRP 43 HE3 0.01 0.03 -0.03 -0.04 7.59 7.57 2e5rA7 TRP 43 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 2e5rA7 TRP 43 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2e5rA7 TRP 43 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 2e5rA7 ARG 44 H 0.15 0.49 -0.25 -0.55 8.46 8.30 2e5rA7 ARG 44 HA 0.10 -0.01 0.52 -0.75 4.34 4.18 2e5rA7 ARG 44 HB2 0.01 0.06 0.09 -0.04 1.90 2.01 2e5rA7 ARG 44 HB3 0.14 -0.05 0.01 -0.04 1.80 1.86 2e5rA7 ARG 44 HG2 0.11 0.12 0.02 -0.04 1.67 1.88 2e5rA7 ARG 44 HG3 0.08 -0.12 -0.06 -0.04 1.67 1.53 2e5rA7 ARG 44 HD2 0.11 0.07 0.02 -0.04 3.22 3.37 2e5rA7 ARG 44 HD3 0.11 -0.06 -0.03 -0.04 3.22 3.19 2e5rA7 GLY 45 H 0.01 0.53 -0.02 -0.55 8.43 8.39 2e5rA7 GLY 45 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.83 2e5rA7 GLY 45 HA3 -0.00 0.11 0.70 -0.51 4.01 4.31 2e5rA7 HIS 46 H 0.16 0.16 0.08 -0.55 8.41 8.26 2e5rA7 HIS 46 HA -0.02 0.23 0.93 -0.75 4.63 5.02 2e5rA7 HIS 46 HB2 -0.12 -0.08 -0.01 -0.04 3.26 3.00 2e5rA7 HIS 46 HB3 -0.21 -0.00 -0.05 -0.04 3.20 2.90 2e5rA7 HIS 46 HD2 -0.09 0.23 -0.92 -0.04 6.97 6.15 2e5rA7 HIS 46 HE1 -0.41 -0.02 -0.07 -0.04 7.75 7.20 2e5rA7 ALA 47 H 0.13 0.31 0.18 -0.55 8.40 8.47 2e5rA7 ALA 47 HA 0.40 0.02 0.29 -0.75 4.34 4.30 2e5rA7 ALA 47 HB3 0.11 -0.00 -0.30 -0.04 1.41 1.19 2e5rA7 GLY 48 H 0.04 0.92 0.30 -0.55 8.43 9.14 2e5rA7 GLY 48 HA2 0.04 0.10 0.41 -0.51 4.01 4.04 2e5rA7 GLY 48 HA3 0.08 0.02 0.42 -0.51 4.01 4.02 2e5rA7 GLY 49 H 0.02 0.17 0.14 -0.55 8.43 8.22 2e5rA7 GLY 49 HA2 -0.01 0.07 0.32 -0.51 4.01 3.88 2e5rA7 GLY 49 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 2e5rA7 SER 50 H 0.02 -0.14 -0.79 -0.55 8.46 7.01 2e5rA7 SER 50 HA 0.01 0.15 0.68 -0.75 4.49 4.57 2e5rA7 SER 50 HB2 0.06 -0.14 0.10 -0.04 3.95 3.93 2e5rA7 SER 50 HB3 0.05 0.00 0.00 -0.04 3.93 3.95 2e5rA7 HIS 51 H 0.00 -0.05 0.05 -0.55 8.41 7.86 2e5rA7 HIS 51 HA -0.36 0.12 0.62 -0.75 4.63 4.26 2e5rA7 HIS 51 HB2 -1.20 -0.01 0.02 -0.04 3.26 2.03 2e5rA7 HIS 51 HB3 -0.47 -0.10 0.05 -0.04 3.20 2.64 2e5rA7 HIS 51 HD2 -0.39 -0.02 -0.04 -0.04 6.97 6.48 2e5rA7 HIS 51 HE1 0.30 0.15 -0.10 -0.04 7.75 8.05 2e5rA7 SER 52 H -1.59 0.17 0.20 -0.55 8.46 6.69 2e5rA7 SER 52 HA -0.33 0.19 0.89 -0.75 4.49 4.49 2e5rA7 SER 52 HB2 -0.45 0.16 0.03 -0.04 3.95 3.66 2e5rA7 SER 52 HB3 -1.05 -0.04 0.18 -0.04 3.93 2.98 2e5rA7 ASN 53 H -0.12 0.19 0.10 -0.55 8.53 8.15 2e5rA7 ASN 53 HA 0.08 0.17 0.23 -0.75 4.76 4.48 2e5rA7 ASN 53 HB2 -0.01 0.08 -0.03 -0.04 2.88 2.88 2e5rA7 ASN 53 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 2e5rA7 ASN 53 HD21 -0.04 0.05 -0.04 -0.04 7.03 6.95 2e5rA7 ASN 53 HD22 -0.07 -0.12 0.06 -0.04 7.74 7.57 2e5rA7 GLN 54 H -0.10 -0.06 -0.53 -0.55 8.47 7.23 2e5rA7 GLN 54 HA 0.02 0.10 0.35 -0.75 4.36 4.06 2e5rA7 GLN 54 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.04 2e5rA7 GLN 54 HB3 0.05 0.01 -0.07 -0.04 2.02 1.97 2e5rA7 GLN 54 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 2e5rA7 GLN 54 HG3 -0.00 0.05 -0.01 -0.04 2.39 2.39 2e5rA7 GLN 54 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 2e5rA7 GLN 54 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2e5rA7 HIS 55 H -0.06 0.28 -0.19 -0.55 8.41 7.89 2e5rA7 HIS 55 HA 0.01 -0.10 0.40 -0.75 4.63 4.18 2e5rA7 HIS 55 HB2 -0.55 0.22 0.17 -0.04 3.26 3.06 2e5rA7 HIS 55 HB3 0.10 -0.10 -0.01 -0.04 3.20 3.15 2e5rA7 HIS 55 HD2 -0.13 -0.01 0.06 -0.04 6.97 6.85 2e5rA7 HIS 55 HE1 -0.08 0.03 0.07 -0.04 7.75 7.72 2e5rA7 GLN 56 H 0.12 0.02 0.26 -0.55 8.47 8.33 2e5rA7 GLN 56 HA 0.34 0.16 0.65 -0.75 4.36 4.76 2e5rA7 GLN 56 HB2 0.11 0.05 0.16 -0.04 2.15 2.44 2e5rA7 GLN 56 HB3 0.08 -0.06 0.06 -0.04 2.02 2.05 2e5rA7 GLN 56 HG2 0.08 0.08 -0.05 -0.04 2.40 2.46 2e5rA7 GLN 56 HG3 0.19 0.04 0.06 -0.04 2.39 2.64 2e5rA7 GLN 56 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2e5rA7 GLN 56 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 2e5rA7 MET 57 H -0.07 0.18 0.13 -0.55 8.47 8.16 2e5rA7 MET 57 HA 0.10 0.22 0.76 -0.75 4.52 4.84 2e5rA7 MET 57 HB2 -0.60 -0.05 -0.12 -0.04 2.15 1.33 2e5rA7 MET 57 HB3 0.04 -0.00 -0.58 -0.04 2.03 1.45 2e5rA7 MET 57 HG2 0.27 -0.05 -0.37 -0.04 2.63 2.44 2e5rA7 MET 57 HG3 0.19 0.11 -0.12 -0.04 2.56 2.70 2e5rA7 MET 57 HE3 0.14 0.03 -0.17 -0.04 2.10 2.07 2e5rA7 LYS 58 H 0.17 0.72 0.22 -0.55 8.42 8.97 2e5rA7 LYS 58 HA -0.02 0.14 0.88 -0.75 4.32 4.56 2e5rA7 LYS 58 HB2 0.13 0.08 0.06 -0.04 1.87 2.10 2e5rA7 LYS 58 HB3 -0.18 0.06 0.02 -0.04 1.79 1.64 2e5rA7 LYS 58 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 2e5rA7 LYS 58 HG3 0.02 -0.02 -0.24 -0.04 1.46 1.19 2e5rA7 LYS 58 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2e5rA7 LYS 58 HD3 0.07 0.04 -0.02 -0.04 1.68 1.72 2e5rA7 LYS 58 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 2e5rA7 LYS 58 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2e5rA7 GLU 59 H -0.03 0.10 0.16 -0.55 8.60 8.28 2e5rA7 GLU 59 HA 0.15 0.18 0.62 -0.75 4.29 4.49 2e5rA7 GLU 59 HB2 0.07 -0.04 0.14 -0.04 2.09 2.22 2e5rA7 GLU 59 HB3 -0.12 -0.02 0.16 -0.04 1.99 1.96 2e5rA7 GLU 59 HG2 -0.23 0.09 0.10 -0.04 2.34 2.27 2e5rA7 GLU 59 HG3 -0.21 -0.06 0.02 -0.04 2.34 2.05 2e5rA7 TYR 60 H 0.02 0.71 0.41 -0.55 8.29 8.87 2e5rA7 TYR 60 HA -0.03 0.15 0.80 -0.75 4.56 4.72 2e5rA7 TYR 60 HB2 0.13 -0.00 -0.07 -0.04 3.06 3.07 2e5rA7 TYR 60 HB3 0.09 -0.12 0.04 -0.04 2.98 2.95 2e5rA7 TYR 60 HD2 0.07 -0.07 0.01 -0.04 7.15 7.12 2e5rA7 TYR 60 HE2 0.04 0.01 -0.01 -0.04 6.85 6.84 2e5rA7 THR 61 H 0.20 -0.00 0.15 -0.55 8.28 8.09 2e5rA7 THR 61 HA -0.27 0.21 0.86 -0.75 4.39 4.44 2e5rA7 THR 61 HB -0.09 0.04 -0.10 -0.04 4.32 4.12 2e5rA7 THR 61 HG23 0.04 -0.03 0.03 -0.04 1.22 1.22 2e5rA7 SER 62 H 0.13 -0.06 0.15 -0.55 8.46 8.13 2e5rA7 SER 62 HA 0.11 0.06 0.40 -0.75 4.49 4.31 2e5rA7 SER 62 HB2 0.08 -0.02 0.16 -0.04 3.95 4.13 2e5rA7 SER 62 HB3 0.07 -0.01 0.20 -0.04 3.93 4.15 2e5rA7 TRP 63 H 0.24 0.18 0.25 -0.55 7.97 8.10 2e5rA7 TRP 63 HA -0.02 0.20 0.69 -0.75 4.62 4.73 2e5rA7 TRP 63 HB2 -0.03 0.14 0.06 -0.04 3.23 3.36 2e5rA7 TRP 63 HB3 -0.03 0.01 0.02 -0.04 3.23 3.19 2e5rA7 TRP 63 HD1 -0.02 0.23 -0.71 -0.04 7.22 6.68 2e5rA7 TRP 63 HE1 -0.00 -0.06 -0.36 -0.04 10.20 9.74 2e5rA7 TRP 63 HE3 -0.07 0.04 -0.10 -0.04 7.59 7.41 2e5rA7 TRP 63 HZ2 -0.06 -0.07 -0.14 -0.04 7.44 7.13 2e5rA7 TRP 63 HZ3 -0.09 -0.10 -0.92 -0.04 7.13 5.98 2e5rA7 TRP 63 HH2 -0.08 -0.11 -0.30 -0.04 7.19 6.67