============================================================================= 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 -15.414 6.473 -1.160 -99.200 -91.000 HIS 10 0.900 -8.700 9.624 1.235 -99.200 -91.000 TYR 16 0.840 -13.338 -7.769 8.071 -99.200 -91.000 HIS 18 0.900 -15.260 -0.544 4.718 -99.200 -91.000 PHE 25 1.000 3.240 0.737 2.629 -99.200 -91.000 TYR 27 0.840 1.399 -5.940 4.896 -99.200 -91.000 HIS 33 0.900 -9.711 -19.404 -5.289 -99.200 -91.000 TYR 35 0.840 -8.571 -13.308 3.862 -99.200 -91.000 PHE 42 1.000 -0.686 -10.829 9.293 -99.200 -91.000 TRP 43 1.040 0.226 -5.103 13.258 -99.200 -91.000 TRP6 43 1.020 1.245 -4.059 15.111 -99.200 -91.000 HIS 46 0.900 -9.914 -8.544 10.140 -99.200 -91.000 HIS 51 0.900 -6.775 -15.881 5.782 -99.200 -91.000 HIS 55 0.900 -4.517 -19.831 4.483 -99.200 -91.000 TYR 60 0.840 2.774 -9.524 -3.272 -99.200 -91.000 TRP 63 1.040 -4.733 -1.235 -2.031 -99.200 -91.000 TRP6 63 1.020 -3.664 -0.795 0.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5rA3 GLY 1 HA2 0.01 -0.14 0.22 -0.51 4.01 3.59 2e5rA3 GLY 1 HA3 0.01 -0.00 0.14 -0.51 4.01 3.64 2e5rA3 SER 2 H 0.02 -0.02 0.09 -0.55 8.46 7.99 2e5rA3 SER 2 HA 0.04 0.21 0.88 -0.75 4.49 4.87 2e5rA3 SER 2 HB2 0.02 -0.10 0.09 -0.04 3.95 3.93 2e5rA3 SER 2 HB3 0.07 -0.00 -0.03 -0.04 3.93 3.92 2e5rA3 SER 3 H 0.02 -0.01 0.14 -0.55 8.46 8.07 2e5rA3 SER 3 HA 0.06 0.03 0.30 -0.75 4.49 4.12 2e5rA3 SER 3 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 2e5rA3 SER 3 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 2e5rA3 GLY 4 H 0.02 0.12 0.01 -0.55 8.43 8.03 2e5rA3 GLY 4 HA2 -0.00 0.12 0.47 -0.51 4.01 4.09 2e5rA3 GLY 4 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 2e5rA3 SER 5 H -0.03 0.14 0.13 -0.55 8.46 8.16 2e5rA3 SER 5 HA -0.01 0.13 0.58 -0.75 4.49 4.43 2e5rA3 SER 5 HB2 -0.02 0.01 0.16 -0.04 3.95 4.05 2e5rA3 SER 5 HB3 -0.03 -0.04 0.15 -0.04 3.93 3.97 2e5rA3 SER 6 H -0.05 0.11 0.12 -0.55 8.46 8.10 2e5rA3 SER 6 HA -0.02 0.23 0.93 -0.75 4.49 4.87 2e5rA3 SER 6 HB2 -0.04 0.04 -0.04 -0.04 3.95 3.87 2e5rA3 SER 6 HB3 -0.08 -0.01 0.09 -0.04 3.93 3.89 2e5rA3 GLY 7 H 0.01 0.19 0.03 -0.55 8.43 8.11 2e5rA3 GLY 7 HA2 0.01 0.20 0.63 -0.51 4.01 4.33 2e5rA3 GLY 7 HA3 0.19 0.03 0.33 -0.51 4.01 4.05 2e5rA3 VAL 8 H -0.31 0.27 -0.45 -0.55 8.24 7.20 2e5rA3 VAL 8 HA -0.06 0.12 0.66 -0.75 4.13 4.10 2e5rA3 VAL 8 HB -0.11 -0.05 -0.03 -0.04 2.12 1.88 2e5rA3 VAL 8 HG13 -0.24 0.01 0.00 -0.04 0.97 0.70 2e5rA3 VAL 8 HG23 -0.10 0.02 -0.10 -0.04 0.95 0.72 2e5rA3 PHE 9 H 0.09 0.25 0.17 -0.55 8.34 8.30 2e5rA3 PHE 9 HA -0.19 0.12 0.75 -0.75 4.62 4.55 2e5rA3 PHE 9 HB2 -0.04 0.06 -0.06 -0.04 3.15 3.07 2e5rA3 PHE 9 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.00 2e5rA3 PHE 9 HD2 -0.03 0.05 -0.17 -0.04 7.28 7.09 2e5rA3 PHE 9 HE2 -0.03 -0.03 -0.11 -0.04 7.38 7.17 2e5rA3 PHE 9 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.09 2e5rA3 HIS 10 H -0.19 0.09 0.11 -0.55 8.41 7.87 2e5rA3 HIS 10 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2e5rA3 HIS 10 HB2 0.00 0.11 0.07 -0.04 3.26 3.40 2e5rA3 HIS 10 HB3 0.02 0.01 0.12 -0.04 3.20 3.31 2e5rA3 HIS 10 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 2e5rA3 HIS 10 HE1 0.03 0.00 0.01 -0.04 7.75 7.74 2e5rA3 PRO 11 HA 0.09 0.14 0.41 -0.51 4.44 4.57 2e5rA3 PRO 11 HB2 0.14 0.06 0.12 -0.04 2.28 2.56 2e5rA3 PRO 11 HB3 0.09 0.03 0.14 -0.04 2.02 2.24 2e5rA3 PRO 11 HG2 0.12 0.01 -0.01 -0.04 2.03 2.11 2e5rA3 PRO 11 HG3 0.09 0.02 0.07 -0.04 2.03 2.17 2e5rA3 PRO 11 HD2 0.17 0.05 0.20 -0.04 3.68 4.07 2e5rA3 PRO 11 HD3 0.09 0.14 0.17 -0.04 3.65 4.01 2e5rA3 VAL 12 H 0.06 0.03 -1.04 -0.55 8.24 6.74 2e5rA3 VAL 12 HA -0.16 0.12 0.89 -0.75 4.13 4.22 2e5rA3 VAL 12 HB -0.04 0.03 0.05 -0.04 2.12 2.13 2e5rA3 VAL 12 HG13 -0.15 -0.00 -0.20 -0.04 0.97 0.57 2e5rA3 VAL 12 HG23 0.23 -0.02 -0.26 -0.04 0.95 0.85 2e5rA3 GLU 13 H -1.04 0.17 0.00 -0.55 8.60 7.18 2e5rA3 GLU 13 HA -0.38 0.37 0.76 -0.75 4.29 4.29 2e5rA3 GLU 13 HB2 -0.30 -0.04 -0.09 -0.04 2.09 1.63 2e5rA3 GLU 13 HB3 -0.23 0.03 0.02 -0.04 1.99 1.77 2e5rA3 GLU 13 HG2 -0.14 0.17 -0.02 -0.04 2.34 2.31 2e5rA3 GLU 13 HG3 -0.10 0.03 -0.43 -0.04 2.34 1.79 2e5rA3 CYS 14 H -0.21 0.27 0.03 -0.55 8.50 8.04 2e5rA3 CYS 14 HA -0.09 0.23 0.81 -0.75 4.58 4.77 2e5rA3 CYS 14 HB2 -0.11 0.09 -0.12 -0.04 2.97 2.79 2e5rA3 CYS 14 HB3 -0.02 -0.21 -0.06 -0.04 2.97 2.64 2e5rA3 SER 15 H 0.10 0.07 0.13 -0.55 8.46 8.21 2e5rA3 SER 15 HA 0.05 0.27 0.73 -0.75 4.49 4.79 2e5rA3 SER 15 HB2 0.06 0.06 0.28 -0.04 3.95 4.31 2e5rA3 SER 15 HB3 0.06 0.07 0.06 -0.04 3.93 4.07 2e5rA3 TYR 16 H 0.17 0.06 0.20 -0.55 8.29 8.17 2e5rA3 TYR 16 HA 0.05 0.22 0.54 -0.75 4.56 4.61 2e5rA3 TYR 16 HB2 0.03 0.05 0.14 -0.04 3.06 3.24 2e5rA3 TYR 16 HB3 0.15 -0.21 0.24 -0.04 2.98 3.12 2e5rA3 TYR 16 HD2 0.05 -0.03 -0.18 -0.04 7.15 6.96 2e5rA3 TYR 16 HE2 -0.10 0.03 -0.03 -0.04 6.85 6.70 2e5rA3 CYS 17 H 0.31 -0.02 0.09 -0.55 8.50 8.33 2e5rA3 CYS 17 HA -0.01 0.21 0.38 -0.75 4.58 4.41 2e5rA3 CYS 17 HB2 -0.00 0.11 0.08 -0.04 2.97 3.11 2e5rA3 CYS 17 HB3 0.16 -0.03 0.12 -0.04 2.97 3.19 2e5rA3 HIS 18 H 0.04 -0.19 -0.90 -0.55 8.41 6.82 2e5rA3 HIS 18 HA -0.11 -0.02 0.16 -0.75 4.63 3.90 2e5rA3 HIS 18 HB2 -0.15 -0.00 0.12 -0.04 3.26 3.18 2e5rA3 HIS 18 HB3 -0.09 0.18 -0.18 -0.04 3.20 3.07 2e5rA3 HIS 18 HD2 -0.12 0.26 -0.12 -0.04 6.97 6.94 2e5rA3 HIS 18 HE1 -0.07 -0.07 -0.03 -0.04 7.75 7.54 2e5rA3 SER 19 H -0.13 -0.23 -0.50 -0.55 8.46 7.06 2e5rA3 SER 19 HA -0.11 0.21 0.47 -0.75 4.49 4.31 2e5rA3 SER 19 HB2 -0.09 -0.14 0.14 -0.04 3.95 3.83 2e5rA3 SER 19 HB3 -0.11 0.02 -0.00 -0.04 3.93 3.80 2e5rA3 GLU 20 H -0.07 -0.07 0.18 -0.55 8.60 8.10 2e5rA3 GLU 20 HA -0.06 0.38 0.92 -0.75 4.29 4.77 2e5rA3 GLU 20 HB2 0.15 -0.03 0.04 -0.04 2.09 2.20 2e5rA3 GLU 20 HB3 0.11 0.10 -0.06 -0.04 1.99 2.10 2e5rA3 GLU 20 HG2 -0.04 -0.07 0.05 -0.04 2.34 2.25 2e5rA3 GLU 20 HG3 0.09 0.04 0.00 -0.04 2.34 2.43 2e5rA3 SER 21 H -0.08 -0.08 0.16 -0.55 8.46 7.91 2e5rA3 SER 21 HA -0.14 0.04 0.39 -0.75 4.49 4.02 2e5rA3 SER 21 HB2 -0.08 -0.06 0.14 -0.04 3.95 3.91 2e5rA3 SER 21 HB3 -0.09 0.05 -0.11 -0.04 3.93 3.74 2e5rA3 MET 22 H -0.13 0.12 0.16 -0.55 8.47 8.06 2e5rA3 MET 22 HA -0.09 0.11 0.41 -0.75 4.52 4.20 2e5rA3 MET 22 HB2 -0.08 -0.03 0.23 -0.04 2.15 2.23 2e5rA3 MET 22 HB3 -0.07 -0.01 0.16 -0.04 2.03 2.07 2e5rA3 MET 22 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.62 2e5rA3 MET 22 HG3 -0.02 0.04 0.02 -0.04 2.56 2.55 2e5rA3 MET 22 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 2e5rA3 MET 23 H -0.10 0.44 0.10 -0.55 8.47 8.37 2e5rA3 MET 23 HA -0.15 0.18 0.84 -0.75 4.52 4.65 2e5rA3 MET 23 HB2 -0.11 0.00 -0.27 -0.04 2.15 1.74 2e5rA3 MET 23 HB3 -0.12 -0.06 0.12 -0.04 2.03 1.94 2e5rA3 MET 23 HG2 -0.16 -0.02 -0.02 -0.04 2.63 2.39 2e5rA3 MET 23 HG3 -0.18 -0.03 -0.10 -0.04 2.56 2.21 2e5rA3 MET 23 HE3 -0.15 -0.00 -0.01 -0.04 2.10 1.90 2e5rA3 GLY 24 H -0.26 0.28 0.02 -0.55 8.43 7.92 2e5rA3 GLY 24 HA2 -0.13 0.07 0.31 -0.51 4.01 3.75 2e5rA3 GLY 24 HA3 -0.00 0.01 1.02 -0.51 4.01 4.53 2e5rA3 PHE 25 H 0.39 -0.01 0.27 -0.55 8.34 8.43 2e5rA3 PHE 25 HA 0.16 0.22 0.69 -0.75 4.62 4.93 2e5rA3 PHE 25 HB2 -0.15 -0.04 -0.04 -0.04 3.15 2.87 2e5rA3 PHE 25 HB3 -0.36 0.07 0.15 -0.04 3.06 2.87 2e5rA3 PHE 25 HD2 -0.00 -0.05 0.03 -0.04 7.28 7.22 2e5rA3 PHE 25 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 2e5rA3 PHE 25 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 2e5rA3 ARG 26 H -0.45 0.24 0.23 -0.55 8.46 7.92 2e5rA3 ARG 26 HA 0.06 0.05 0.61 -0.75 4.34 4.30 2e5rA3 ARG 26 HB2 -2.15 -0.05 0.20 -0.04 1.90 -0.15 2e5rA3 ARG 26 HB3 -0.66 0.20 0.12 -0.04 1.80 1.41 2e5rA3 ARG 26 HG2 0.10 0.03 -0.02 -0.04 1.67 1.73 2e5rA3 ARG 26 HG3 -0.92 -0.14 -0.01 -0.04 1.67 0.55 2e5rA3 ARG 26 HD2 -0.03 0.10 -0.45 -0.04 3.22 2.80 2e5rA3 ARG 26 HD3 0.09 -0.02 -0.17 -0.04 3.22 3.08 2e5rA3 TYR 27 H 0.23 0.49 0.33 -0.55 8.29 8.79 2e5rA3 TYR 27 HA -0.06 0.40 1.04 -0.75 4.56 5.18 2e5rA3 TYR 27 HB2 -0.02 0.12 0.10 -0.04 3.06 3.22 2e5rA3 TYR 27 HB3 -0.16 -0.03 -0.18 -0.04 2.98 2.56 2e5rA3 TYR 27 HD2 -0.04 0.09 -0.25 -0.04 7.15 6.91 2e5rA3 TYR 27 HE2 0.05 -0.14 -0.03 -0.04 6.85 6.69 2e5rA3 ARG 28 H 0.13 0.56 0.22 -0.55 8.46 8.81 2e5rA3 ARG 28 HA 0.14 0.10 0.94 -0.75 4.34 4.77 2e5rA3 ARG 28 HB2 0.13 -0.12 0.01 -0.04 1.90 1.89 2e5rA3 ARG 28 HB3 0.33 0.03 0.13 -0.04 1.80 2.24 2e5rA3 ARG 28 HG2 0.13 0.29 -0.15 -0.04 1.67 1.90 2e5rA3 ARG 28 HG3 0.10 -0.11 -0.04 -0.04 1.67 1.58 2e5rA3 ARG 28 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2e5rA3 ARG 28 HD3 0.00 0.06 -0.03 -0.04 3.22 3.22 2e5rA3 CYS 29 H 0.21 0.51 0.30 -0.55 8.50 8.97 2e5rA3 CYS 29 HA 0.21 0.16 0.43 -0.75 4.58 4.62 2e5rA3 CYS 29 HB2 0.50 -0.02 0.02 -0.04 2.97 3.43 2e5rA3 CYS 29 HB3 0.34 -0.05 -0.04 -0.04 2.97 3.19 2e5rA3 GLN 30 H 0.12 0.48 0.16 -0.55 8.47 8.67 2e5rA3 GLN 30 HA 0.05 0.10 0.43 -0.75 4.36 4.19 2e5rA3 GLN 30 HB2 -0.08 -0.11 0.23 -0.04 2.15 2.15 2e5rA3 GLN 30 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 2e5rA3 GLN 30 HG2 0.02 0.04 -0.15 -0.04 2.40 2.27 2e5rA3 GLN 30 HG3 0.04 -0.09 -0.18 -0.04 2.39 2.12 2e5rA3 GLN 30 HE21 0.01 0.02 -0.08 -0.04 6.97 6.88 2e5rA3 GLN 30 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2e5rA3 GLN 31 H -0.21 0.08 0.05 -0.55 8.47 7.85 2e5rA3 GLN 31 HA -0.06 0.22 0.90 -0.75 4.36 4.67 2e5rA3 GLN 31 HB2 -0.16 -0.02 0.05 -0.04 2.15 1.97 2e5rA3 GLN 31 HB3 -0.25 -0.01 0.17 -0.04 2.02 1.89 2e5rA3 GLN 31 HG2 -0.07 0.05 0.01 -0.04 2.40 2.35 2e5rA3 GLN 31 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.26 2e5rA3 GLN 31 HE21 -0.08 0.06 -0.02 -0.04 6.97 6.88 2e5rA3 GLN 31 HE22 -0.15 -0.07 -0.21 -0.04 7.69 7.22 2e5rA3 CYS 32 H -0.01 0.42 0.05 -0.55 8.50 8.41 2e5rA3 CYS 32 HA 0.04 0.05 0.34 -0.75 4.58 4.26 2e5rA3 CYS 32 HB2 0.21 -0.00 -0.48 -0.04 2.97 2.65 2e5rA3 CYS 32 HB3 0.21 -0.12 -0.20 -0.04 2.97 2.82 2e5rA3 HIS 33 H 0.18 0.10 0.03 -0.55 8.41 8.18 2e5rA3 HIS 33 HA 0.06 0.15 0.50 -0.75 4.63 4.59 2e5rA3 HIS 33 HB2 0.08 -0.10 0.16 -0.04 3.26 3.36 2e5rA3 HIS 33 HB3 0.06 0.07 0.02 -0.04 3.20 3.30 2e5rA3 HIS 33 HD2 0.05 -0.02 0.02 -0.04 6.97 6.98 2e5rA3 HIS 33 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2e5rA3 ASN 34 H 0.26 0.09 -0.05 -0.55 8.53 8.27 2e5rA3 ASN 34 HA 0.15 0.24 0.79 -0.75 4.76 5.18 2e5rA3 ASN 34 HB2 0.12 0.01 0.05 -0.04 2.88 3.02 2e5rA3 ASN 34 HB3 0.12 0.08 -0.10 -0.04 2.79 2.84 2e5rA3 ASN 34 HD21 0.09 0.03 0.02 -0.04 7.03 7.13 2e5rA3 ASN 34 HD22 0.09 0.01 0.04 -0.04 7.74 7.83 2e5rA3 TYR 35 H 0.23 0.32 -0.22 -0.55 8.29 8.07 2e5rA3 TYR 35 HA 0.10 0.17 0.87 -0.75 4.56 4.94 2e5rA3 TYR 35 HB2 0.15 -0.08 -0.22 -0.04 3.06 2.87 2e5rA3 TYR 35 HB3 0.11 -0.01 0.06 -0.04 2.98 3.10 2e5rA3 TYR 35 HD2 -0.09 0.03 -0.06 -0.04 7.15 6.99 2e5rA3 TYR 35 HE2 -0.42 0.08 -0.11 -0.04 6.85 6.36 2e5rA3 GLN 36 H -0.06 0.22 0.07 -0.55 8.47 8.15 2e5rA3 GLN 36 HA 0.09 0.32 1.06 -0.75 4.36 5.07 2e5rA3 GLN 36 HB2 0.14 -0.03 0.03 -0.04 2.15 2.25 2e5rA3 GLN 36 HB3 0.20 -0.01 -0.08 -0.04 2.02 2.08 2e5rA3 GLN 36 HG2 0.11 0.00 -0.14 -0.04 2.40 2.33 2e5rA3 GLN 36 HG3 0.11 0.10 -0.17 -0.04 2.39 2.39 2e5rA3 GLN 36 HE21 0.09 0.01 -0.10 -0.04 6.97 6.92 2e5rA3 GLN 36 HE22 0.09 0.04 -0.10 -0.04 7.69 7.68 2e5rA3 LEU 37 H 0.12 0.88 0.37 -0.55 8.37 9.19 2e5rA3 LEU 37 HA 0.09 -0.03 0.91 -0.75 4.35 4.58 2e5rA3 LEU 37 HB2 0.07 0.12 -0.03 -0.04 1.64 1.77 2e5rA3 LEU 37 HB3 0.01 -0.11 0.09 -0.04 1.64 1.59 2e5rA3 LEU 37 HG -0.31 -0.07 -0.62 -0.04 1.64 0.60 2e5rA3 LEU 37 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.77 2e5rA3 LEU 37 HD23 -0.05 -0.00 0.05 -0.04 0.89 0.84 2e5rA3 CYS 38 H 0.12 0.01 0.22 -0.55 8.50 8.30 2e5rA3 CYS 38 HA 0.43 0.56 1.00 -0.75 4.58 5.82 2e5rA3 CYS 38 HB2 0.22 0.07 0.09 -0.04 2.97 3.31 2e5rA3 CYS 38 HB3 0.23 0.03 -0.03 -0.04 2.97 3.16 2e5rA3 GLN 39 H 0.30 0.13 0.29 -0.55 8.47 8.65 2e5rA3 GLN 39 HA -0.08 0.10 0.35 -0.75 4.36 3.98 2e5rA3 GLN 39 HB2 0.14 -0.13 0.26 -0.04 2.15 2.38 2e5rA3 GLN 39 HB3 -0.12 0.09 0.15 -0.04 2.02 2.10 2e5rA3 GLN 39 HG2 -0.19 0.04 -0.03 -0.04 2.40 2.18 2e5rA3 GLN 39 HG3 -0.47 0.04 -0.09 -0.04 2.39 1.82 2e5rA3 GLN 39 HE21 0.15 0.00 -0.01 -0.04 6.97 7.08 2e5rA3 GLN 39 HE22 0.26 0.04 -0.01 -0.04 7.69 7.94 2e5rA3 ASP 40 H -0.06 0.13 -0.23 -0.55 8.40 7.69 2e5rA3 ASP 40 HA -0.17 0.11 0.39 -0.75 4.63 4.21 2e5rA3 ASP 40 HB2 -0.06 -0.16 0.10 -0.04 2.71 2.55 2e5rA3 ASP 40 HB3 -0.08 0.07 0.00 -0.04 2.70 2.65 2e5rA3 CYS 41 H -0.04 -0.02 -0.04 -0.55 8.50 7.85 2e5rA3 CYS 41 HA -0.44 0.07 0.33 -0.75 4.58 3.78 2e5rA3 CYS 41 HB2 -0.03 -0.07 0.26 -0.04 2.97 3.09 2e5rA3 CYS 41 HB3 -0.30 0.08 0.03 -0.04 2.97 2.74 2e5rA3 PHE 42 H 0.13 0.50 -0.33 -0.55 8.34 8.09 2e5rA3 PHE 42 HA -0.05 -0.02 0.39 -0.75 4.62 4.19 2e5rA3 PHE 42 HB2 -0.07 -0.07 -0.08 -0.04 3.15 2.90 2e5rA3 PHE 42 HB3 0.05 0.10 0.06 -0.04 3.06 3.22 2e5rA3 PHE 42 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 2e5rA3 PHE 42 HE2 0.01 0.09 -0.03 -0.04 7.38 7.41 2e5rA3 PHE 42 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 2e5rA3 TRP 43 H 0.46 0.58 0.05 -0.55 7.97 8.50 2e5rA3 TRP 43 HA -0.16 -0.02 0.34 -0.75 4.62 4.02 2e5rA3 TRP 43 HB2 -0.06 0.08 0.24 -0.04 3.23 3.45 2e5rA3 TRP 43 HB3 -0.06 -0.03 -0.01 -0.04 3.23 3.08 2e5rA3 TRP 43 HD1 0.03 0.10 0.12 -0.04 7.22 7.43 2e5rA3 TRP 43 HE1 0.01 -0.06 -0.01 -0.04 10.20 10.10 2e5rA3 TRP 43 HE3 -0.03 0.03 -0.02 -0.04 7.59 7.52 2e5rA3 TRP 43 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 2e5rA3 TRP 43 HZ3 -0.02 -0.00 -0.01 -0.04 7.13 7.06 2e5rA3 TRP 43 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 2e5rA3 ARG 44 H 0.04 0.44 -0.40 -0.55 8.46 7.99 2e5rA3 ARG 44 HA 0.03 0.01 0.50 -0.75 4.34 4.13 2e5rA3 ARG 44 HB2 -0.15 0.07 0.05 -0.04 1.90 1.83 2e5rA3 ARG 44 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.75 2e5rA3 ARG 44 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 2e5rA3 ARG 44 HG3 0.00 0.04 -0.10 -0.04 1.67 1.57 2e5rA3 ARG 44 HD2 0.02 -0.08 -0.07 -0.04 3.22 3.05 2e5rA3 ARG 44 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.17 2e5rA3 GLY 45 H -0.14 0.38 -0.03 -0.55 8.43 8.10 2e5rA3 GLY 45 HA2 -0.11 -0.00 0.42 -0.51 4.01 3.81 2e5rA3 GLY 45 HA3 -0.05 0.12 0.75 -0.51 4.01 4.32 2e5rA3 HIS 46 H 0.10 0.14 0.13 -0.55 8.41 8.23 2e5rA3 HIS 46 HA -0.06 0.21 0.92 -0.75 4.63 4.95 2e5rA3 HIS 46 HB2 -0.07 -0.07 0.03 -0.04 3.26 3.11 2e5rA3 HIS 46 HB3 -0.15 -0.01 -0.02 -0.04 3.20 2.98 2e5rA3 HIS 46 HD2 -0.64 -0.12 0.02 -0.04 6.97 6.19 2e5rA3 HIS 46 HE1 -0.18 0.04 -0.07 -0.04 7.75 7.49 2e5rA3 ALA 47 H 0.11 0.29 0.19 -0.55 8.40 8.44 2e5rA3 ALA 47 HA 0.36 0.04 0.34 -0.75 4.34 4.32 2e5rA3 ALA 47 HB3 0.15 0.05 -0.14 -0.04 1.41 1.43 2e5rA3 GLY 48 H 0.05 0.80 0.23 -0.55 8.43 8.97 2e5rA3 GLY 48 HA2 0.05 0.10 0.39 -0.51 4.01 4.04 2e5rA3 GLY 48 HA3 0.08 -0.00 0.41 -0.51 4.01 3.99 2e5rA3 GLY 49 H 0.03 0.16 0.14 -0.55 8.43 8.21 2e5rA3 GLY 49 HA2 -0.00 0.07 0.33 -0.51 4.01 3.90 2e5rA3 GLY 49 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2e5rA3 SER 50 H 0.02 -0.09 -0.50 -0.55 8.46 7.35 2e5rA3 SER 50 HA 0.00 0.14 0.61 -0.75 4.49 4.49 2e5rA3 SER 50 HB2 0.05 -0.10 0.10 -0.04 3.95 3.96 2e5rA3 SER 50 HB3 0.05 0.00 -0.01 -0.04 3.93 3.93 2e5rA3 HIS 51 H -0.03 -0.05 -0.00 -0.55 8.41 7.78 2e5rA3 HIS 51 HA -0.33 0.08 0.48 -0.75 4.63 4.10 2e5rA3 HIS 51 HB2 -1.16 -0.04 0.04 -0.04 3.26 2.08 2e5rA3 HIS 51 HB3 -0.52 -0.11 0.05 -0.04 3.20 2.57 2e5rA3 HIS 51 HD2 -0.24 -0.04 -0.03 -0.04 6.97 6.61 2e5rA3 HIS 51 HE1 0.25 0.12 -0.02 -0.04 7.75 8.05 2e5rA3 SER 52 H -1.45 0.15 0.21 -0.55 8.46 6.82 2e5rA3 SER 52 HA -0.29 0.20 0.87 -0.75 4.49 4.52 2e5rA3 SER 52 HB2 -0.40 0.16 0.04 -0.04 3.95 3.72 2e5rA3 SER 52 HB3 -0.80 -0.01 0.07 -0.04 3.93 3.16 2e5rA3 ASN 53 H -0.11 0.21 0.13 -0.55 8.53 8.21 2e5rA3 ASN 53 HA 0.06 0.16 0.31 -0.75 4.76 4.53 2e5rA3 ASN 53 HB2 -0.01 0.07 0.04 -0.04 2.88 2.94 2e5rA3 ASN 53 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 2e5rA3 ASN 53 HD21 -0.02 0.04 -0.11 -0.04 7.03 6.90 2e5rA3 ASN 53 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 2e5rA3 GLN 54 H -0.11 -0.04 -0.72 -0.55 8.47 7.05 2e5rA3 GLN 54 HA 0.03 0.17 0.54 -0.75 4.36 4.35 2e5rA3 GLN 54 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 2e5rA3 GLN 54 HB3 0.04 0.01 0.17 -0.04 2.02 2.19 2e5rA3 GLN 54 HG2 -0.00 0.05 -0.04 -0.04 2.40 2.37 2e5rA3 GLN 54 HG3 -0.02 -0.08 -0.07 -0.04 2.39 2.18 2e5rA3 GLN 54 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 2e5rA3 GLN 54 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2e5rA3 HIS 55 H 0.05 0.35 -0.67 -0.55 8.41 7.60 2e5rA3 HIS 55 HA -0.00 0.06 0.97 -0.75 4.63 4.90 2e5rA3 HIS 55 HB2 -0.65 0.23 0.20 -0.04 3.26 2.99 2e5rA3 HIS 55 HB3 0.11 -0.06 0.05 -0.04 3.20 3.25 2e5rA3 HIS 55 HD2 -0.10 0.08 -0.38 -0.04 6.97 6.52 2e5rA3 HIS 55 HE1 -0.09 0.08 0.11 -0.04 7.75 7.81 2e5rA3 GLN 56 H 0.09 0.09 0.17 -0.55 8.47 8.26 2e5rA3 GLN 56 HA 0.24 0.17 0.52 -0.75 4.36 4.54 2e5rA3 GLN 56 HB2 0.05 -0.04 0.11 -0.04 2.15 2.23 2e5rA3 GLN 56 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 2e5rA3 GLN 56 HG2 0.11 0.02 0.04 -0.04 2.40 2.53 2e5rA3 GLN 56 HG3 0.11 0.03 -0.06 -0.04 2.39 2.43 2e5rA3 GLN 56 HE21 0.03 -0.02 0.04 -0.04 6.97 6.98 2e5rA3 GLN 56 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2e5rA3 MET 57 H -0.09 0.21 0.13 -0.55 8.47 8.18 2e5rA3 MET 57 HA 0.05 0.21 0.66 -0.75 4.52 4.68 2e5rA3 MET 57 HB2 -0.65 -0.04 -0.12 -0.04 2.15 1.31 2e5rA3 MET 57 HB3 -0.05 -0.01 -0.37 -0.04 2.03 1.56 2e5rA3 MET 57 HG2 0.14 0.10 -0.45 -0.04 2.63 2.38 2e5rA3 MET 57 HG3 -0.28 0.04 -0.26 -0.04 2.56 2.02 2e5rA3 MET 57 HE3 0.15 -0.04 -0.12 -0.04 2.10 2.05 2e5rA3 LYS 58 H 0.05 0.81 0.11 -0.55 8.42 8.84 2e5rA3 LYS 58 HA -0.10 0.14 0.95 -0.75 4.32 4.55 2e5rA3 LYS 58 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 2e5rA3 LYS 58 HB3 -0.39 0.01 0.07 -0.04 1.79 1.44 2e5rA3 LYS 58 HG2 0.02 -0.10 -0.38 -0.04 1.46 0.95 2e5rA3 LYS 58 HG3 0.07 0.05 -0.06 -0.04 1.46 1.48 2e5rA3 LYS 58 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.59 2e5rA3 LYS 58 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 2e5rA3 LYS 58 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2e5rA3 LYS 58 HE3 -0.14 0.01 0.04 -0.04 2.99 2.85 2e5rA3 GLU 59 H -0.32 0.12 0.17 -0.55 8.60 8.03 2e5rA3 GLU 59 HA -0.70 0.17 0.67 -0.75 4.29 3.67 2e5rA3 GLU 59 HB2 -0.23 -0.02 0.11 -0.04 2.09 1.91 2e5rA3 GLU 59 HB3 -0.36 0.00 0.10 -0.04 1.99 1.69 2e5rA3 GLU 59 HG2 -0.72 -0.04 0.01 -0.04 2.34 1.54 2e5rA3 GLU 59 HG3 -0.32 -0.02 -0.01 -0.04 2.34 1.95 2e5rA3 TYR 60 H -0.45 0.68 0.46 -0.55 8.29 8.43 2e5rA3 TYR 60 HA -0.24 0.13 0.61 -0.75 4.56 4.31 2e5rA3 TYR 60 HB2 -0.22 -0.04 -0.10 -0.04 3.06 2.66 2e5rA3 TYR 60 HB3 -0.19 -0.07 0.02 -0.04 2.98 2.70 2e5rA3 TYR 60 HD2 -0.11 -0.09 0.01 -0.04 7.15 6.92 2e5rA3 TYR 60 HE2 -0.05 0.02 -0.00 -0.04 6.85 6.77 2e5rA3 THR 61 H -0.06 0.25 0.08 -0.55 8.28 7.99 2e5rA3 THR 61 HA -0.44 0.07 0.97 -0.75 4.39 4.22 2e5rA3 THR 61 HB -0.25 0.02 -0.06 -0.04 4.32 3.99 2e5rA3 THR 61 HG23 -0.10 0.01 0.12 -0.04 1.22 1.20 2e5rA3 SER 62 H -0.57 0.05 0.07 -0.55 8.46 7.47 2e5rA3 SER 62 HA -0.08 0.27 0.93 -0.75 4.49 4.85 2e5rA3 SER 62 HB2 -0.14 -0.02 -0.06 -0.04 3.95 3.69 2e5rA3 SER 62 HB3 -0.09 -0.03 0.03 -0.04 3.93 3.79 2e5rA3 TRP 63 H -0.55 -0.04 0.07 -0.55 7.97 6.90 2e5rA3 TRP 63 HA 0.03 0.08 0.17 -0.75 4.62 4.16 2e5rA3 TRP 63 HB2 0.05 -0.02 0.15 -0.04 3.23 3.38 2e5rA3 TRP 63 HB3 0.05 0.29 0.20 -0.04 3.23 3.73 2e5rA3 TRP 63 HD1 0.04 0.02 -0.03 -0.04 7.22 7.21 2e5rA3 TRP 63 HE1 0.04 -0.07 -0.04 -0.04 10.20 10.09 2e5rA3 TRP 63 HE3 0.09 0.08 0.04 -0.04 7.59 7.76 2e5rA3 TRP 63 HZ2 0.07 -0.12 -0.14 -0.04 7.44 7.21 2e5rA3 TRP 63 HZ3 0.10 0.05 -0.14 -0.04 7.13 7.10 2e5rA3 TRP 63 HH2 0.09 -0.04 -0.57 -0.04 7.19 6.62