============================================================================= 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 -9.868 10.190 -9.325 -99.200 -91.000 HIS 10 0.900 -8.169 2.679 -8.574 -99.200 -91.000 TYR 16 0.840 -13.756 -7.180 8.374 -99.200 -91.000 HIS 18 0.900 -14.384 -2.562 1.389 -99.200 -91.000 PHE 25 1.000 0.452 1.082 6.654 -99.200 -91.000 TYR 27 0.840 1.303 -5.608 4.941 -99.200 -91.000 HIS 33 0.900 -10.228 -18.869 -6.089 -99.200 -91.000 TYR 35 0.840 -8.472 -13.346 3.578 -99.200 -91.000 PHE 42 1.000 -0.426 -10.536 8.834 -99.200 -91.000 TRP 43 1.040 0.154 -4.823 13.031 -99.200 -91.000 TRP6 43 1.020 1.087 -3.563 14.794 -99.200 -91.000 HIS 46 0.900 -9.932 -8.715 10.447 -99.200 -91.000 HIS 51 0.900 -6.903 -15.747 5.230 -99.200 -91.000 HIS 55 0.900 -4.665 -19.860 3.958 -99.200 -91.000 TYR 60 0.840 2.709 -10.272 -2.182 -99.200 -91.000 TRP 63 1.040 -4.623 -0.710 -1.924 -99.200 -91.000 TRP6 63 1.020 -5.354 -2.378 -0.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e5rA9 GLY 1 HA2 -0.06 -0.06 0.12 -0.51 4.01 3.51 2e5rA9 GLY 1 HA3 -0.04 -0.14 0.22 -0.51 4.01 3.54 2e5rA9 SER 2 H -0.04 0.00 0.08 -0.55 8.46 7.95 2e5rA9 SER 2 HA -0.06 -0.01 0.35 -0.75 4.49 4.02 2e5rA9 SER 2 HB2 -0.03 -0.04 0.14 -0.04 3.95 3.98 2e5rA9 SER 2 HB3 -0.03 -0.01 0.00 -0.04 3.93 3.85 2e5rA9 SER 3 H -0.07 0.15 0.23 -0.55 8.46 8.23 2e5rA9 SER 3 HA -0.07 0.13 0.73 -0.75 4.49 4.53 2e5rA9 SER 3 HB2 -0.16 0.23 -0.16 -0.04 3.95 3.81 2e5rA9 SER 3 HB3 -0.15 0.01 -0.09 -0.04 3.93 3.67 2e5rA9 GLY 4 H -0.05 0.12 0.07 -0.55 8.43 8.02 2e5rA9 GLY 4 HA2 -0.03 0.21 0.81 -0.51 4.01 4.49 2e5rA9 GLY 4 HA3 -0.03 -0.07 0.39 -0.51 4.01 3.79 2e5rA9 SER 5 H -0.02 0.07 0.14 -0.55 8.46 8.10 2e5rA9 SER 5 HA -0.01 0.03 0.29 -0.75 4.49 4.05 2e5rA9 SER 5 HB2 -0.03 -0.06 -0.22 -0.04 3.95 3.60 2e5rA9 SER 5 HB3 -0.02 0.21 0.15 -0.04 3.93 4.23 2e5rA9 SER 6 H -0.01 -0.06 -0.09 -0.55 8.46 7.75 2e5rA9 SER 6 HA -0.00 0.14 0.46 -0.75 4.49 4.33 2e5rA9 SER 6 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2e5rA9 SER 6 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 2e5rA9 GLY 7 H 0.01 0.19 0.21 -0.55 8.43 8.30 2e5rA9 GLY 7 HA2 0.03 -0.02 0.30 -0.51 4.01 3.81 2e5rA9 GLY 7 HA3 0.06 0.14 0.94 -0.51 4.01 4.64 2e5rA9 VAL 8 H 0.11 -0.05 0.18 -0.55 8.24 7.92 2e5rA9 VAL 8 HA -0.05 0.27 0.89 -0.75 4.13 4.48 2e5rA9 VAL 8 HB -0.19 0.02 0.01 -0.04 2.12 1.92 2e5rA9 VAL 8 HG13 -0.05 0.05 -0.17 -0.04 0.97 0.76 2e5rA9 VAL 8 HG23 -0.18 -0.04 0.03 -0.04 0.95 0.72 2e5rA9 PHE 9 H 0.22 -0.12 0.15 -0.55 8.34 8.04 2e5rA9 PHE 9 HA -0.19 -0.00 0.37 -0.75 4.62 4.05 2e5rA9 PHE 9 HB2 -0.04 -0.01 0.13 -0.04 3.15 3.20 2e5rA9 PHE 9 HB3 -0.02 0.03 -0.05 -0.04 3.06 2.99 2e5rA9 PHE 9 HD2 -0.02 -0.04 0.06 -0.04 7.28 7.23 2e5rA9 PHE 9 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 2e5rA9 PHE 9 HZ -0.02 0.01 0.01 -0.04 7.32 7.28 2e5rA9 HIS 10 H -0.14 0.06 0.11 -0.55 8.41 7.90 2e5rA9 HIS 10 HA 0.02 0.25 0.89 -0.75 4.63 5.03 2e5rA9 HIS 10 HB2 0.00 -0.00 0.13 -0.04 3.26 3.36 2e5rA9 HIS 10 HB3 0.01 0.09 0.04 -0.04 3.20 3.29 2e5rA9 HIS 10 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 2e5rA9 HIS 10 HE1 0.00 -0.03 0.02 -0.04 7.75 7.71 2e5rA9 PRO 11 HA 0.08 0.02 0.36 -0.51 4.44 4.39 2e5rA9 PRO 11 HB2 -0.02 0.09 0.02 -0.04 2.28 2.33 2e5rA9 PRO 11 HB3 0.03 -0.03 0.04 -0.04 2.02 2.03 2e5rA9 PRO 11 HG2 -0.02 0.09 -0.12 -0.04 2.03 1.94 2e5rA9 PRO 11 HG3 0.01 0.00 -0.04 -0.04 2.03 1.96 2e5rA9 PRO 11 HD2 0.06 0.20 0.11 -0.04 3.68 4.02 2e5rA9 PRO 11 HD3 0.13 0.06 -0.44 -0.04 3.65 3.35 2e5rA9 VAL 12 H -0.02 0.05 0.09 -0.55 8.24 7.80 2e5rA9 VAL 12 HA -0.31 0.02 0.36 -0.75 4.13 3.45 2e5rA9 VAL 12 HB -0.03 0.14 0.06 -0.04 2.12 2.25 2e5rA9 VAL 12 HG13 0.07 0.10 -0.07 -0.04 0.97 1.02 2e5rA9 VAL 12 HG23 0.08 -0.05 0.08 -0.04 0.95 1.02 2e5rA9 GLU 13 H -1.13 0.18 0.32 -0.55 8.60 7.42 2e5rA9 GLU 13 HA -0.36 0.42 0.79 -0.75 4.29 4.38 2e5rA9 GLU 13 HB2 -0.39 0.02 0.03 -0.04 2.09 1.70 2e5rA9 GLU 13 HB3 -0.29 0.02 -0.02 -0.04 1.99 1.65 2e5rA9 GLU 13 HG2 -0.11 0.29 -0.02 -0.04 2.34 2.45 2e5rA9 GLU 13 HG3 -0.15 -0.06 -0.42 -0.04 2.34 1.67 2e5rA9 CYS 14 H -0.35 0.13 0.05 -0.55 8.50 7.78 2e5rA9 CYS 14 HA -0.47 0.25 0.76 -0.75 4.58 4.37 2e5rA9 CYS 14 HB2 -0.10 0.04 -0.00 -0.04 2.97 2.86 2e5rA9 CYS 14 HB3 -0.11 -0.21 -0.02 -0.04 2.97 2.58 2e5rA9 SER 15 H -0.04 0.04 0.12 -0.55 8.46 8.03 2e5rA9 SER 15 HA -0.33 0.27 0.71 -0.75 4.49 4.38 2e5rA9 SER 15 HB2 0.02 -0.03 0.06 -0.04 3.95 3.95 2e5rA9 SER 15 HB3 -0.06 0.14 0.22 -0.04 3.93 4.20 2e5rA9 TYR 16 H 0.04 -0.13 0.13 -0.55 8.29 7.79 2e5rA9 TYR 16 HA 0.10 0.34 0.85 -0.75 4.56 5.09 2e5rA9 TYR 16 HB2 0.07 0.07 0.06 -0.04 3.06 3.22 2e5rA9 TYR 16 HB3 0.07 -0.22 0.23 -0.04 2.98 3.02 2e5rA9 TYR 16 HD2 0.16 -0.08 -0.03 -0.04 7.15 7.16 2e5rA9 TYR 16 HE2 0.11 0.01 -0.03 -0.04 6.85 6.89 2e5rA9 CYS 17 H 0.33 0.00 0.13 -0.55 8.50 8.41 2e5rA9 CYS 17 HA 0.06 0.21 0.32 -0.75 4.58 4.42 2e5rA9 CYS 17 HB2 0.11 0.10 0.08 -0.04 2.97 3.23 2e5rA9 CYS 17 HB3 0.23 -0.02 0.13 -0.04 2.97 3.27 2e5rA9 HIS 18 H -0.07 -0.20 -1.02 -0.55 8.41 6.58 2e5rA9 HIS 18 HA -0.11 0.01 0.17 -0.75 4.63 3.94 2e5rA9 HIS 18 HB2 -0.09 0.13 -0.36 -0.04 3.26 2.90 2e5rA9 HIS 18 HB3 -0.08 -0.02 0.15 -0.04 3.20 3.21 2e5rA9 HIS 18 HD2 -0.09 0.18 -0.15 -0.04 6.97 6.86 2e5rA9 HIS 18 HE1 -0.04 -0.07 0.01 -0.04 7.75 7.61 2e5rA9 SER 19 H -0.06 -0.22 -0.31 -0.55 8.46 7.32 2e5rA9 SER 19 HA -0.01 0.16 0.37 -0.75 4.49 4.26 2e5rA9 SER 19 HB2 -0.00 -0.13 -0.00 -0.04 3.95 3.77 2e5rA9 SER 19 HB3 -0.03 0.11 -0.12 -0.04 3.93 3.85 2e5rA9 GLU 20 H -0.02 -0.11 0.17 -0.55 8.60 8.10 2e5rA9 GLU 20 HA -0.07 0.39 0.80 -0.75 4.29 4.65 2e5rA9 GLU 20 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.99 2e5rA9 GLU 20 HB3 -0.03 0.12 -0.11 -0.04 1.99 1.93 2e5rA9 GLU 20 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 2e5rA9 GLU 20 HG3 -0.01 -0.19 0.17 -0.04 2.34 2.27 2e5rA9 SER 21 H -0.01 -0.06 0.15 -0.55 8.46 8.00 2e5rA9 SER 21 HA -0.00 -0.01 0.37 -0.75 4.49 4.09 2e5rA9 SER 21 HB2 0.02 0.08 -0.03 -0.04 3.95 3.99 2e5rA9 SER 21 HB3 0.01 0.02 0.13 -0.04 3.93 4.04 2e5rA9 MET 22 H -0.00 0.04 0.22 -0.55 8.47 8.18 2e5rA9 MET 22 HA 0.01 0.01 0.47 -0.75 4.52 4.25 2e5rA9 MET 22 HB2 -0.00 0.02 0.21 -0.04 2.15 2.33 2e5rA9 MET 22 HB3 -0.00 -0.02 0.20 -0.04 2.03 2.16 2e5rA9 MET 22 HG2 -0.00 -0.01 -0.15 -0.04 2.63 2.44 2e5rA9 MET 22 HG3 0.01 -0.03 0.06 -0.04 2.56 2.56 2e5rA9 MET 22 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2e5rA9 MET 23 H 0.04 0.21 0.26 -0.55 8.47 8.44 2e5rA9 MET 23 HA -0.07 0.09 0.73 -0.75 4.52 4.51 2e5rA9 MET 23 HB2 0.25 0.02 0.02 -0.04 2.15 2.40 2e5rA9 MET 23 HB3 0.32 -0.06 -0.08 -0.04 2.03 2.17 2e5rA9 MET 23 HG2 0.08 0.11 -0.82 -0.04 2.63 1.96 2e5rA9 MET 23 HG3 0.19 -0.10 -0.12 -0.04 2.56 2.48 2e5rA9 MET 23 HE3 0.11 -0.02 -0.03 -0.04 2.10 2.12 2e5rA9 GLY 24 H -0.42 0.18 0.07 -0.55 8.43 7.72 2e5rA9 GLY 24 HA2 -0.17 0.10 0.51 -0.51 4.01 3.94 2e5rA9 GLY 24 HA3 -0.36 0.04 0.38 -0.51 4.01 3.56 2e5rA9 PHE 25 H 0.04 0.45 0.17 -0.55 8.34 8.45 2e5rA9 PHE 25 HA -0.22 0.12 0.70 -0.75 4.62 4.46 2e5rA9 PHE 25 HB2 0.11 0.04 0.08 -0.04 3.15 3.33 2e5rA9 PHE 25 HB3 0.12 -0.27 0.10 -0.04 3.06 2.96 2e5rA9 PHE 25 HD2 0.07 0.02 -0.05 -0.04 7.28 7.28 2e5rA9 PHE 25 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2e5rA9 PHE 25 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2e5rA9 ARG 26 H -0.59 0.21 0.03 -0.55 8.46 7.56 2e5rA9 ARG 26 HA -0.55 0.16 0.91 -0.75 4.34 4.11 2e5rA9 ARG 26 HB2 -0.83 0.15 0.19 -0.04 1.90 1.37 2e5rA9 ARG 26 HB3 -1.25 0.04 0.01 -0.04 1.80 0.56 2e5rA9 ARG 26 HG2 -0.46 -0.16 0.11 -0.04 1.67 1.11 2e5rA9 ARG 26 HG3 -0.46 0.03 -0.08 -0.04 1.67 1.12 2e5rA9 ARG 26 HD2 -0.33 0.05 -0.22 -0.04 3.22 2.68 2e5rA9 ARG 26 HD3 -0.33 -0.09 -0.15 -0.04 3.22 2.61 2e5rA9 TYR 27 H -0.13 0.56 0.24 -0.55 8.29 8.41 2e5rA9 TYR 27 HA -0.16 0.34 0.97 -0.75 4.56 4.95 2e5rA9 TYR 27 HB2 -0.15 -0.01 -0.08 -0.04 3.06 2.79 2e5rA9 TYR 27 HB3 -0.28 0.04 -0.33 -0.04 2.98 2.37 2e5rA9 TYR 27 HD2 -0.10 -0.02 -0.48 -0.04 7.15 6.50 2e5rA9 TYR 27 HE2 0.03 -0.07 -0.07 -0.04 6.85 6.70 2e5rA9 ARG 28 H 0.24 0.63 0.28 -0.55 8.46 9.05 2e5rA9 ARG 28 HA 0.10 0.11 1.06 -0.75 4.34 4.85 2e5rA9 ARG 28 HB2 0.09 -0.10 0.02 -0.04 1.90 1.87 2e5rA9 ARG 28 HB3 0.13 0.07 0.05 -0.04 1.80 2.01 2e5rA9 ARG 28 HG2 0.08 0.07 0.12 -0.04 1.67 1.89 2e5rA9 ARG 28 HG3 0.02 -0.13 -0.04 -0.04 1.67 1.48 2e5rA9 ARG 28 HD2 -0.14 0.15 -0.02 -0.04 3.22 3.16 2e5rA9 ARG 28 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 2e5rA9 CYS 29 H 0.19 0.52 0.27 -0.55 8.50 8.93 2e5rA9 CYS 29 HA 0.22 0.19 0.41 -0.75 4.58 4.65 2e5rA9 CYS 29 HB2 0.43 0.01 -0.03 -0.04 2.97 3.33 2e5rA9 CYS 29 HB3 0.29 -0.02 -0.01 -0.04 2.97 3.19 2e5rA9 GLN 30 H 0.11 0.28 0.15 -0.55 8.47 8.46 2e5rA9 GLN 30 HA 0.04 0.10 0.46 -0.75 4.36 4.21 2e5rA9 GLN 30 HB2 -0.08 -0.14 0.26 -0.04 2.15 2.14 2e5rA9 GLN 30 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 2e5rA9 GLN 30 HG2 0.07 0.02 -0.03 -0.04 2.40 2.42 2e5rA9 GLN 30 HG3 0.06 0.12 0.11 -0.04 2.39 2.64 2e5rA9 GLN 30 HE21 0.04 0.02 -0.02 -0.04 6.97 6.98 2e5rA9 GLN 30 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2e5rA9 GLN 31 H -0.22 0.07 0.06 -0.55 8.47 7.84 2e5rA9 GLN 31 HA -0.05 0.23 0.90 -0.75 4.36 4.68 2e5rA9 GLN 31 HB2 -0.13 -0.03 0.05 -0.04 2.15 2.00 2e5rA9 GLN 31 HB3 -0.20 -0.02 0.17 -0.04 2.02 1.93 2e5rA9 GLN 31 HG2 -0.04 -0.02 -0.01 -0.04 2.40 2.29 2e5rA9 GLN 31 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.25 2e5rA9 GLN 31 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2e5rA9 GLN 31 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.62 2e5rA9 CYS 32 H 0.02 0.41 0.02 -0.55 8.50 8.40 2e5rA9 CYS 32 HA 0.16 0.03 0.36 -0.75 4.58 4.38 2e5rA9 CYS 32 HB2 0.18 -0.02 -0.46 -0.04 2.97 2.64 2e5rA9 CYS 32 HB3 0.23 -0.09 -0.23 -0.04 2.97 2.83 2e5rA9 HIS 33 H 0.35 0.12 0.04 -0.55 8.41 8.36 2e5rA9 HIS 33 HA 0.04 0.11 0.40 -0.75 4.63 4.43 2e5rA9 HIS 33 HB2 0.08 -0.08 0.16 -0.04 3.26 3.38 2e5rA9 HIS 33 HB3 0.06 0.07 0.03 -0.04 3.20 3.31 2e5rA9 HIS 33 HD2 0.04 -0.06 0.00 -0.04 6.97 6.91 2e5rA9 HIS 33 HE1 0.02 0.01 -0.00 -0.04 7.75 7.74 2e5rA9 ASN 34 H 0.24 0.09 -0.08 -0.55 8.53 8.23 2e5rA9 ASN 34 HA 0.12 0.24 0.80 -0.75 4.76 5.16 2e5rA9 ASN 34 HB2 0.10 0.01 0.05 -0.04 2.88 3.01 2e5rA9 ASN 34 HB3 0.11 0.08 -0.07 -0.04 2.79 2.87 2e5rA9 ASN 34 HD21 0.12 0.01 0.06 -0.04 7.03 7.17 2e5rA9 ASN 34 HD22 0.14 0.00 0.23 -0.04 7.74 8.07 2e5rA9 TYR 35 H 0.19 0.32 -0.20 -0.55 8.29 8.05 2e5rA9 TYR 35 HA 0.05 0.18 0.88 -0.75 4.56 4.92 2e5rA9 TYR 35 HB2 0.11 -0.07 -0.23 -0.04 3.06 2.82 2e5rA9 TYR 35 HB3 0.06 -0.02 0.05 -0.04 2.98 3.03 2e5rA9 TYR 35 HD2 -0.13 0.00 -0.12 -0.04 7.15 6.86 2e5rA9 TYR 35 HE2 -0.35 0.04 -0.14 -0.04 6.85 6.37 2e5rA9 GLN 36 H -0.12 0.21 0.09 -0.55 8.47 8.11 2e5rA9 GLN 36 HA 0.03 0.29 1.08 -0.75 4.36 5.01 2e5rA9 GLN 36 HB2 0.12 -0.02 0.01 -0.04 2.15 2.23 2e5rA9 GLN 36 HB3 0.15 0.00 -0.02 -0.04 2.02 2.12 2e5rA9 GLN 36 HG2 -0.05 -0.00 -0.08 -0.04 2.40 2.23 2e5rA9 GLN 36 HG3 0.01 0.07 -0.05 -0.04 2.39 2.37 2e5rA9 GLN 36 HE21 0.11 0.01 -0.10 -0.04 6.97 6.96 2e5rA9 GLN 36 HE22 0.07 0.04 -0.10 -0.04 7.69 7.66 2e5rA9 LEU 37 H 0.07 0.80 0.38 -0.55 8.37 9.07 2e5rA9 LEU 37 HA 0.09 -0.09 0.73 -0.75 4.35 4.33 2e5rA9 LEU 37 HB2 0.10 0.12 -0.09 -0.04 1.64 1.73 2e5rA9 LEU 37 HB3 0.05 -0.14 0.06 -0.04 1.64 1.57 2e5rA9 LEU 37 HG -0.25 -0.02 -0.75 -0.04 1.64 0.58 2e5rA9 LEU 37 HD13 0.12 0.02 -0.18 -0.04 0.93 0.85 2e5rA9 LEU 37 HD23 -0.16 -0.04 0.12 -0.04 0.89 0.77 2e5rA9 CYS 38 H 0.14 -0.01 0.17 -0.55 8.50 8.25 2e5rA9 CYS 38 HA 0.32 0.30 0.71 -0.75 4.58 5.16 2e5rA9 CYS 38 HB2 0.22 0.01 0.13 -0.04 2.97 3.29 2e5rA9 CYS 38 HB3 0.30 0.13 0.02 -0.04 2.97 3.39 2e5rA9 GLN 39 H 0.17 0.21 0.06 -0.55 8.47 8.37 2e5rA9 GLN 39 HA 0.15 0.14 0.30 -0.75 4.36 4.19 2e5rA9 GLN 39 HB2 -0.42 0.06 0.10 -0.04 2.15 1.84 2e5rA9 GLN 39 HB3 -0.85 -0.06 0.09 -0.04 2.02 1.16 2e5rA9 GLN 39 HG2 -1.09 0.01 -0.27 -0.04 2.40 1.01 2e5rA9 GLN 39 HG3 -0.13 0.04 0.00 -0.04 2.39 2.27 2e5rA9 GLN 39 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.88 2e5rA9 GLN 39 HE22 -0.22 0.02 -0.02 -0.04 7.69 7.43 2e5rA9 ASP 40 H -0.21 0.06 -0.19 -0.55 8.40 7.51 2e5rA9 ASP 40 HA -0.24 0.15 0.37 -0.75 4.63 4.15 2e5rA9 ASP 40 HB2 -0.18 0.03 0.07 -0.04 2.71 2.60 2e5rA9 ASP 40 HB3 -0.06 -0.15 0.08 -0.04 2.70 2.53 2e5rA9 CYS 41 H -0.02 -0.03 -0.12 -0.55 8.50 7.78 2e5rA9 CYS 41 HA -0.38 0.08 0.29 -0.75 4.58 3.82 2e5rA9 CYS 41 HB2 -0.00 -0.13 0.18 -0.04 2.97 2.97 2e5rA9 CYS 41 HB3 -0.26 0.12 -0.00 -0.04 2.97 2.79 2e5rA9 PHE 42 H 0.21 0.48 -0.40 -0.55 8.34 8.08 2e5rA9 PHE 42 HA 0.04 0.00 0.37 -0.75 4.62 4.28 2e5rA9 PHE 42 HB2 0.02 -0.03 -0.06 -0.04 3.15 3.05 2e5rA9 PHE 42 HB3 0.11 0.08 0.05 -0.04 3.06 3.25 2e5rA9 PHE 42 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.13 2e5rA9 PHE 42 HE2 -0.01 0.06 -0.01 -0.04 7.38 7.38 2e5rA9 PHE 42 HZ -0.01 -0.05 0.06 -0.04 7.32 7.28 2e5rA9 TRP 43 H 0.48 0.53 0.03 -0.55 7.97 8.46 2e5rA9 TRP 43 HA -0.15 -0.02 0.35 -0.75 4.62 4.05 2e5rA9 TRP 43 HB2 -0.04 0.05 0.25 -0.04 3.23 3.44 2e5rA9 TRP 43 HB3 -0.05 -0.04 -0.01 -0.04 3.23 3.08 2e5rA9 TRP 43 HD1 0.02 0.07 0.12 -0.04 7.22 7.39 2e5rA9 TRP 43 HE1 -0.03 -0.05 -0.01 -0.04 10.20 10.08 2e5rA9 TRP 43 HE3 -0.03 0.02 -0.03 -0.04 7.59 7.51 2e5rA9 TRP 43 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2e5rA9 TRP 43 HZ3 -0.02 -0.00 -0.02 -0.04 7.13 7.05 2e5rA9 TRP 43 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 2e5rA9 ARG 44 H 0.15 0.48 -0.27 -0.55 8.46 8.27 2e5rA9 ARG 44 HA 0.08 0.01 0.49 -0.75 4.34 4.18 2e5rA9 ARG 44 HB2 0.12 0.02 -0.01 -0.04 1.90 1.98 2e5rA9 ARG 44 HB3 0.14 -0.01 -0.01 -0.04 1.80 1.88 2e5rA9 ARG 44 HG2 0.11 -0.00 -0.04 -0.04 1.67 1.70 2e5rA9 ARG 44 HG3 0.10 0.01 -0.10 -0.04 1.67 1.64 2e5rA9 ARG 44 HD2 0.12 0.03 -0.04 -0.04 3.22 3.29 2e5rA9 ARG 44 HD3 0.09 -0.05 -0.06 -0.04 3.22 3.15 2e5rA9 GLY 45 H 0.05 0.45 -0.11 -0.55 8.43 8.28 2e5rA9 GLY 45 HA2 0.02 -0.02 0.43 -0.51 4.01 3.93 2e5rA9 GLY 45 HA3 0.01 0.11 0.67 -0.51 4.01 4.29 2e5rA9 HIS 46 H 0.23 0.16 0.12 -0.55 8.41 8.38 2e5rA9 HIS 46 HA -0.02 0.22 0.92 -0.75 4.63 5.00 2e5rA9 HIS 46 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.16 2e5rA9 HIS 46 HB3 -0.09 -0.00 -0.01 -0.04 3.20 3.06 2e5rA9 HIS 46 HD2 -0.90 -0.05 -0.00 -0.04 6.97 5.97 2e5rA9 HIS 46 HE1 -0.06 0.01 -0.09 -0.04 7.75 7.57 2e5rA9 ALA 47 H 0.07 0.29 0.17 -0.55 8.40 8.39 2e5rA9 ALA 47 HA 0.41 0.02 0.26 -0.75 4.34 4.28 2e5rA9 ALA 47 HB3 0.10 0.01 -0.30 -0.04 1.41 1.17 2e5rA9 GLY 48 H 0.04 0.78 0.22 -0.55 8.43 8.92 2e5rA9 GLY 48 HA2 0.03 0.10 0.40 -0.51 4.01 4.03 2e5rA9 GLY 48 HA3 0.08 0.01 0.41 -0.51 4.01 4.00 2e5rA9 GLY 49 H 0.02 0.17 0.14 -0.55 8.43 8.22 2e5rA9 GLY 49 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 2e5rA9 GLY 49 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2e5rA9 SER 50 H 0.03 -0.12 -0.67 -0.55 8.46 7.15 2e5rA9 SER 50 HA -0.00 0.15 0.68 -0.75 4.49 4.57 2e5rA9 SER 50 HB2 0.08 -0.12 0.10 -0.04 3.95 3.96 2e5rA9 SER 50 HB3 0.04 0.00 -0.00 -0.04 3.93 3.93 2e5rA9 HIS 51 H 0.04 -0.05 0.02 -0.55 8.41 7.88 2e5rA9 HIS 51 HA -0.27 0.10 0.54 -0.75 4.63 4.24 2e5rA9 HIS 51 HB2 -1.11 -0.02 0.03 -0.04 3.26 2.13 2e5rA9 HIS 51 HB3 -0.43 -0.11 0.04 -0.04 3.20 2.65 2e5rA9 HIS 51 HD2 -0.39 -0.03 -0.02 -0.04 6.97 6.48 2e5rA9 HIS 51 HE1 0.20 0.16 -0.07 -0.04 7.75 7.99 2e5rA9 SER 52 H -1.42 0.15 0.22 -0.55 8.46 6.86 2e5rA9 SER 52 HA -0.36 0.21 0.90 -0.75 4.49 4.48 2e5rA9 SER 52 HB2 -0.47 0.16 0.05 -0.04 3.95 3.65 2e5rA9 SER 52 HB3 -1.48 -0.01 0.19 -0.04 3.93 2.59 2e5rA9 ASN 53 H -0.16 0.19 0.12 -0.55 8.53 8.13 2e5rA9 ASN 53 HA 0.04 0.20 0.28 -0.75 4.76 4.52 2e5rA9 ASN 53 HB2 -0.01 0.09 -0.01 -0.04 2.88 2.91 2e5rA9 ASN 53 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.74 2e5rA9 ASN 53 HD21 -0.03 0.07 -0.16 -0.04 7.03 6.87 2e5rA9 ASN 53 HD22 -0.03 -0.02 -0.11 -0.04 7.74 7.54 2e5rA9 GLN 54 H -0.13 -0.05 -0.40 -0.55 8.47 7.33 2e5rA9 GLN 54 HA 0.01 0.11 0.37 -0.75 4.36 4.09 2e5rA9 GLN 54 HB2 -0.03 -0.02 0.04 -0.04 2.15 2.10 2e5rA9 GLN 54 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 2e5rA9 GLN 54 HG2 0.05 -0.01 -0.08 -0.04 2.40 2.32 2e5rA9 GLN 54 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 2e5rA9 GLN 54 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2e5rA9 GLN 54 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2e5rA9 HIS 55 H -0.14 0.12 -0.28 -0.55 8.41 7.57 2e5rA9 HIS 55 HA -0.00 -0.11 0.41 -0.75 4.63 4.18 2e5rA9 HIS 55 HB2 -0.54 0.28 0.20 -0.04 3.26 3.17 2e5rA9 HIS 55 HB3 0.09 -0.08 0.05 -0.04 3.20 3.22 2e5rA9 HIS 55 HD2 -0.09 -0.04 0.02 -0.04 6.97 6.82 2e5rA9 HIS 55 HE1 -0.08 0.09 0.13 -0.04 7.75 7.85 2e5rA9 GLN 56 H 0.12 -0.01 0.27 -0.55 8.47 8.30 2e5rA9 GLN 56 HA 0.28 0.19 0.57 -0.75 4.36 4.64 2e5rA9 GLN 56 HB2 0.10 0.04 0.16 -0.04 2.15 2.41 2e5rA9 GLN 56 HB3 0.09 -0.06 0.01 -0.04 2.02 2.01 2e5rA9 GLN 56 HG2 0.08 -0.03 -0.00 -0.04 2.40 2.41 2e5rA9 GLN 56 HG3 0.12 -0.02 0.07 -0.04 2.39 2.51 2e5rA9 GLN 56 HE21 0.07 -0.05 0.03 -0.04 6.97 6.98 2e5rA9 GLN 56 HE22 0.07 0.01 0.02 -0.04 7.69 7.74 2e5rA9 MET 57 H 0.03 0.19 0.13 -0.55 8.47 8.28 2e5rA9 MET 57 HA 0.06 0.31 0.83 -0.75 4.52 4.97 2e5rA9 MET 57 HB2 -1.09 -0.05 -0.09 -0.04 2.15 0.88 2e5rA9 MET 57 HB3 -0.13 0.00 -0.40 -0.04 2.03 1.46 2e5rA9 MET 57 HG2 0.32 0.02 -0.34 -0.04 2.63 2.59 2e5rA9 MET 57 HG3 0.11 -0.04 -0.17 -0.04 2.56 2.41 2e5rA9 MET 57 HE3 0.15 0.01 -0.26 -0.04 2.10 1.96 2e5rA9 LYS 58 H 0.12 0.71 0.20 -0.55 8.42 8.90 2e5rA9 LYS 58 HA -0.12 0.15 0.95 -0.75 4.32 4.55 2e5rA9 LYS 58 HB2 0.18 0.07 0.03 -0.04 1.87 2.11 2e5rA9 LYS 58 HB3 -0.58 0.09 0.02 -0.04 1.79 1.28 2e5rA9 LYS 58 HG2 -0.00 0.00 -0.01 -0.04 1.46 1.41 2e5rA9 LYS 58 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 2e5rA9 LYS 58 HD2 0.03 -0.07 -0.55 -0.04 1.69 1.06 2e5rA9 LYS 58 HD3 0.11 0.04 -0.15 -0.04 1.68 1.63 2e5rA9 LYS 58 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 2e5rA9 LYS 58 HE3 0.04 -0.03 -0.09 -0.04 2.99 2.87 2e5rA9 GLU 59 H -0.22 0.10 0.18 -0.55 8.60 8.12 2e5rA9 GLU 59 HA -0.34 0.27 0.70 -0.75 4.29 4.17 2e5rA9 GLU 59 HB2 -0.26 -0.00 0.08 -0.04 2.09 1.87 2e5rA9 GLU 59 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 2e5rA9 GLU 59 HG2 -0.10 0.01 0.06 -0.04 2.34 2.27 2e5rA9 GLU 59 HG3 -0.28 -0.04 0.18 -0.04 2.34 2.15 2e5rA9 TYR 60 H -0.33 0.69 0.35 -0.55 8.29 8.46 2e5rA9 TYR 60 HA -0.13 0.07 0.62 -0.75 4.56 4.36 2e5rA9 TYR 60 HB2 -0.17 -0.08 -0.01 -0.04 3.06 2.76 2e5rA9 TYR 60 HB3 -0.13 0.02 -0.06 -0.04 2.98 2.77 2e5rA9 TYR 60 HD2 -0.07 -0.15 0.06 -0.04 7.15 6.95 2e5rA9 TYR 60 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2e5rA9 THR 61 H -0.04 0.18 0.05 -0.55 8.28 7.92 2e5rA9 THR 61 HA -0.26 0.07 0.50 -0.75 4.39 3.94 2e5rA9 THR 61 HB -0.07 0.02 0.20 -0.04 4.32 4.43 2e5rA9 THR 61 HG23 -0.10 0.03 -0.07 -0.04 1.22 1.04 2e5rA9 SER 62 H -0.42 0.35 0.18 -0.55 8.46 8.02 2e5rA9 SER 62 HA -0.11 0.14 0.60 -0.75 4.49 4.37 2e5rA9 SER 62 HB2 -0.37 -0.11 0.13 -0.04 3.95 3.56 2e5rA9 SER 62 HB3 -0.08 0.02 -0.03 -0.04 3.93 3.80 2e5rA9 TRP 63 H -0.58 0.04 0.03 -0.55 7.97 6.91 2e5rA9 TRP 63 HA -0.16 0.25 0.53 -0.75 4.62 4.49 2e5rA9 TRP 63 HB2 -0.14 0.14 0.05 -0.04 3.23 3.24 2e5rA9 TRP 63 HB3 -0.09 -0.00 0.00 -0.04 3.23 3.10 2e5rA9 TRP 63 HD1 -0.07 0.01 -0.02 -0.04 7.22 7.10 2e5rA9 TRP 63 HE1 -0.05 -0.04 -0.00 -0.04 10.20 10.07 2e5rA9 TRP 63 HE3 -0.05 -0.03 -0.02 -0.04 7.59 7.45 2e5rA9 TRP 63 HZ2 -0.01 0.18 0.07 -0.04 7.44 7.64 2e5rA9 TRP 63 HZ3 -0.06 -0.15 -0.06 -0.04 7.13 6.81 2e5rA9 TRP 63 HH2 -0.02 -0.24 -0.10 -0.04 7.19 6.78