============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 -6.512 1.838 -17.039 -99.200 -91.000 HIS 4 0.900 0.836 1.142 -22.479 -99.200 -91.000 HIS 5 0.900 -1.855 -5.138 -20.227 -99.200 -91.000 HIS 6 0.900 1.775 -6.106 -25.876 -99.200 -91.000 HIS 7 0.900 -3.355 -11.036 -24.218 -99.200 -91.000 HIS 8 0.900 -6.859 -4.459 -26.501 -99.200 -91.000 HIS 10 0.900 -9.937 -5.995 -17.284 -99.200 -91.000 HIS 13 0.900 -11.869 -16.987 -14.574 -99.200 -91.000 HIS 15 0.900 -7.199 -11.409 -6.601 -99.200 -91.000 TYR 24 0.840 6.936 0.578 11.557 -99.200 -91.000 PHE 26 1.000 6.711 5.162 0.681 -99.200 -91.000 PHE 36 1.000 -0.239 2.926 2.541 -99.200 -91.000 TRP 52 1.040 7.291 -4.080 -9.451 -99.200 -91.000 TRP6 52 1.020 7.545 -1.733 -9.415 -99.200 -91.000 TRP 53 1.040 1.863 -7.502 -3.411 -99.200 -91.000 TRP6 53 1.020 1.125 -8.121 -1.257 -99.200 -91.000 HIS 58 0.900 -10.897 3.786 4.605 -99.200 -91.000 PHE 64 1.000 0.980 -1.957 -0.848 -99.200 -91.000 PHE 68 1.000 4.642 1.089 3.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA18 MET 1 HA -0.01 -0.00 0.18 -0.75 4.52 3.94 2l0aA18 MET 1 HB2 -0.01 -0.14 0.08 -0.04 2.15 2.03 2l0aA18 MET 1 HB3 0.01 0.06 -0.10 -0.04 2.03 1.95 2l0aA18 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.62 2l0aA18 MET 1 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.53 2l0aA18 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 2l0aA18 GLY 2 H -0.02 0.12 -0.01 -0.55 8.43 7.97 2l0aA18 GLY 2 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.82 2l0aA18 GLY 2 HA3 -0.19 0.08 0.29 -0.51 4.01 3.68 2l0aA18 HIS 3 H -0.29 0.61 0.31 -0.55 8.41 8.49 2l0aA18 HIS 3 HA -0.03 -0.00 0.37 -0.75 4.63 4.21 2l0aA18 HIS 3 HB2 0.05 0.03 0.17 -0.04 3.26 3.48 2l0aA18 HIS 3 HB3 0.06 -0.03 0.01 -0.04 3.20 3.19 2l0aA18 HIS 3 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2l0aA18 HIS 3 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2l0aA18 HIS 4 H -0.19 0.25 0.26 -0.55 8.41 8.19 2l0aA18 HIS 4 HA 0.04 0.16 0.88 -0.75 4.63 4.95 2l0aA18 HIS 4 HB2 -0.04 -0.00 -0.02 -0.04 3.26 3.15 2l0aA18 HIS 4 HB3 -0.02 0.02 -0.16 -0.04 3.20 2.99 2l0aA18 HIS 4 HD2 -0.06 0.32 0.12 -0.04 6.97 7.30 2l0aA18 HIS 4 HE1 -0.12 -0.03 0.01 -0.04 7.75 7.57 2l0aA18 HIS 5 H 0.14 0.27 0.07 -0.55 8.41 8.34 2l0aA18 HIS 5 HA -0.32 0.14 0.73 -0.75 4.63 4.43 2l0aA18 HIS 5 HB2 -0.12 -0.02 -0.15 -0.04 3.26 2.94 2l0aA18 HIS 5 HB3 -0.28 0.08 -0.18 -0.04 3.20 2.77 2l0aA18 HIS 5 HD2 -0.23 -0.11 0.10 -0.04 6.97 6.68 2l0aA18 HIS 5 HE1 -0.13 -0.02 -0.01 -0.04 7.75 7.55 2l0aA18 HIS 6 H -0.24 0.11 0.09 -0.55 8.41 7.82 2l0aA18 HIS 6 HA -0.03 0.12 0.49 -0.75 4.63 4.45 2l0aA18 HIS 6 HB2 0.07 -0.10 0.20 -0.04 3.26 3.39 2l0aA18 HIS 6 HB3 0.04 0.04 0.05 -0.04 3.20 3.28 2l0aA18 HIS 6 HD2 0.03 0.03 -0.03 -0.04 6.97 6.95 2l0aA18 HIS 6 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2l0aA18 HIS 7 H -0.05 0.07 0.08 -0.55 8.41 7.96 2l0aA18 HIS 7 HA -0.27 0.19 0.88 -0.75 4.63 4.68 2l0aA18 HIS 7 HB2 -0.07 0.05 -0.03 -0.04 3.26 3.17 2l0aA18 HIS 7 HB3 -0.05 0.01 0.03 -0.04 3.20 3.14 2l0aA18 HIS 7 HD2 0.02 -0.04 0.07 -0.04 6.97 6.98 2l0aA18 HIS 7 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.62 2l0aA18 HIS 8 H -0.08 0.17 0.10 -0.55 8.41 8.06 2l0aA18 HIS 8 HA -0.15 0.10 0.44 -0.75 4.63 4.26 2l0aA18 HIS 8 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 2l0aA18 HIS 8 HB3 -0.05 0.02 -0.03 -0.04 3.20 3.09 2l0aA18 HIS 8 HD2 0.01 -0.06 -0.13 -0.04 6.97 6.74 2l0aA18 HIS 8 HE1 0.04 -0.04 0.08 -0.04 7.75 7.79 2l0aA18 SER 9 H -0.24 0.30 0.20 -0.55 8.46 8.17 2l0aA18 SER 9 HA -0.05 0.05 0.28 -0.75 4.49 4.01 2l0aA18 SER 9 HB2 0.01 0.25 0.07 -0.04 3.95 4.24 2l0aA18 SER 9 HB3 -0.03 -0.03 -0.17 -0.04 3.93 3.66 2l0aA18 HIS 10 H 0.02 0.20 0.01 -0.55 8.41 8.10 2l0aA18 HIS 10 HA -0.04 0.16 0.69 -0.75 4.63 4.69 2l0aA18 HIS 10 HB2 -0.03 -0.02 0.13 -0.04 3.26 3.30 2l0aA18 HIS 10 HB3 -0.04 0.04 0.02 -0.04 3.20 3.17 2l0aA18 HIS 10 HD2 -0.03 -0.02 -0.12 -0.04 6.97 6.75 2l0aA18 HIS 10 HE1 -0.11 -0.00 -0.02 -0.04 7.75 7.57 2l0aA18 MET 11 H 0.05 0.19 -0.05 -0.55 8.47 8.11 2l0aA18 MET 11 HA 0.04 0.04 0.36 -0.75 4.52 4.21 2l0aA18 MET 11 HB2 0.18 0.01 0.16 -0.04 2.15 2.46 2l0aA18 MET 11 HB3 0.35 0.04 -0.01 -0.04 2.03 2.38 2l0aA18 MET 11 HG2 0.08 0.03 -0.01 -0.04 2.63 2.69 2l0aA18 MET 11 HG3 0.08 0.01 -0.04 -0.04 2.56 2.57 2l0aA18 MET 11 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 2l0aA18 ASN 12 H -0.07 0.20 0.29 -0.55 8.53 8.40 2l0aA18 ASN 12 HA -0.04 0.05 0.31 -0.75 4.76 4.33 2l0aA18 ASN 12 HB2 -0.13 -0.03 0.24 -0.04 2.88 2.92 2l0aA18 ASN 12 HB3 -0.08 -0.01 0.08 -0.04 2.79 2.74 2l0aA18 ASN 12 HD21 -0.04 -0.01 0.00 -0.04 7.03 6.94 2l0aA18 ASN 12 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 2l0aA18 HIS 13 H 0.07 0.42 0.42 -0.55 8.41 8.76 2l0aA18 HIS 13 HA 0.01 0.13 0.72 -0.75 4.63 4.73 2l0aA18 HIS 13 HB2 0.02 0.04 0.00 -0.04 3.26 3.28 2l0aA18 HIS 13 HB3 0.02 -0.02 -0.00 -0.04 3.20 3.15 2l0aA18 HIS 13 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2l0aA18 HIS 13 HE1 0.01 -0.06 -0.13 -0.04 7.75 7.52 2l0aA18 GLN 14 H 0.09 0.14 0.06 -0.55 8.47 8.22 2l0aA18 GLN 14 HA 0.04 0.05 0.25 -0.75 4.36 3.96 2l0aA18 GLN 14 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 2l0aA18 GLN 14 HB3 0.03 0.00 0.19 -0.04 2.02 2.20 2l0aA18 GLN 14 HG2 -0.00 0.01 -0.00 -0.04 2.40 2.37 2l0aA18 GLN 14 HG3 -0.01 -0.06 -0.15 -0.04 2.39 2.13 2l0aA18 GLN 14 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.87 2l0aA18 GLN 14 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 2l0aA18 HIS 15 H 0.12 0.33 0.32 -0.55 8.41 8.65 2l0aA18 HIS 15 HA -0.01 0.12 0.87 -0.75 4.63 4.86 2l0aA18 HIS 15 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 2l0aA18 HIS 15 HB3 -0.01 -0.01 0.23 -0.04 3.20 3.37 2l0aA18 HIS 15 HD2 -0.04 -0.03 0.00 -0.04 6.97 6.86 2l0aA18 HIS 15 HE1 -0.12 0.09 -0.01 -0.04 7.75 7.66 2l0aA18 GLU 16 H -0.16 0.20 -0.10 -0.55 8.60 8.00 2l0aA18 GLU 16 HA -0.07 -0.04 0.27 -0.75 4.29 3.70 2l0aA18 GLU 16 HB2 -0.08 -0.00 0.05 -0.04 2.09 2.02 2l0aA18 GLU 16 HB3 -0.15 -0.00 0.05 -0.04 1.99 1.85 2l0aA18 GLU 16 HG2 -0.08 0.12 -0.35 -0.04 2.34 1.99 2l0aA18 GLU 16 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.19 2l0aA18 ALA 17 H -0.04 0.05 0.16 -0.55 8.40 8.01 2l0aA18 ALA 17 HA -0.02 0.11 0.44 -0.75 4.34 4.11 2l0aA18 ALA 17 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2l0aA18 ARG 18 H -0.09 0.23 0.24 -0.55 8.46 8.29 2l0aA18 ARG 18 HA -0.07 0.11 0.67 -0.75 4.34 4.29 2l0aA18 ARG 18 HB2 -0.08 -0.01 0.01 -0.04 1.90 1.78 2l0aA18 ARG 18 HB3 -0.13 0.05 0.03 -0.04 1.80 1.71 2l0aA18 ARG 18 HG2 -0.15 0.11 0.16 -0.04 1.67 1.75 2l0aA18 ARG 18 HG3 -0.21 -0.09 -0.01 -0.04 1.67 1.32 2l0aA18 ARG 18 HD2 -0.17 0.02 -0.01 -0.04 3.22 3.01 2l0aA18 ARG 18 HD3 -0.28 -0.03 -0.04 -0.04 3.22 2.83 2l0aA18 LYS 19 H -0.02 0.16 0.17 -0.55 8.42 8.17 2l0aA18 LYS 19 HA -0.01 0.30 0.88 -0.75 4.32 4.74 2l0aA18 LYS 19 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.79 2l0aA18 LYS 19 HB3 -0.02 -0.00 -0.17 -0.04 1.79 1.56 2l0aA18 LYS 19 HG2 -0.02 0.04 -0.29 -0.04 1.46 1.15 2l0aA18 LYS 19 HG3 -0.02 0.03 -0.27 -0.04 1.46 1.16 2l0aA18 LYS 19 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2l0aA18 LYS 19 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.52 2l0aA18 LYS 19 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 2l0aA18 LYS 19 HE3 -0.02 0.07 -0.06 -0.04 2.99 2.94 2l0aA18 VAL 20 H 0.02 0.74 0.25 -0.55 8.24 8.70 2l0aA18 VAL 20 HA 0.07 0.12 0.71 -0.75 4.13 4.27 2l0aA18 VAL 20 HB 0.16 0.01 -0.15 -0.04 2.12 2.09 2l0aA18 VAL 20 HG13 0.32 -0.01 -0.28 -0.04 0.97 0.95 2l0aA18 VAL 20 HG23 0.26 0.01 -0.08 -0.04 0.95 1.10 2l0aA18 ARG 21 H 0.04 0.65 0.36 -0.55 8.46 8.95 2l0aA18 ARG 21 HA 0.00 0.23 0.90 -0.75 4.34 4.71 2l0aA18 ARG 21 HB2 0.00 -0.04 0.05 -0.04 1.90 1.87 2l0aA18 ARG 21 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2l0aA18 ARG 21 HG2 0.00 0.05 -0.25 -0.04 1.67 1.44 2l0aA18 ARG 21 HG3 -0.00 0.08 -0.07 -0.04 1.67 1.64 2l0aA18 ARG 21 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2l0aA18 ARG 21 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2l0aA18 ALA 22 H 0.06 0.60 0.28 -0.55 8.40 8.79 2l0aA18 ALA 22 HA 0.18 0.06 0.68 -0.75 4.34 4.51 2l0aA18 ALA 22 HB3 0.35 0.02 0.07 -0.04 1.41 1.81 2l0aA18 ILE 23 H 0.06 0.30 0.34 -0.55 8.25 8.40 2l0aA18 ILE 23 HA -0.13 0.11 0.75 -0.75 4.18 4.16 2l0aA18 ILE 23 HB -0.54 -0.01 0.07 -0.04 1.89 1.37 2l0aA18 ILE 23 HG12 -0.04 0.10 0.20 -0.04 1.49 1.71 2l0aA18 ILE 23 HG13 -0.46 0.00 -0.03 -0.04 1.21 0.69 2l0aA18 ILE 23 HG23 -0.09 0.01 -0.04 -0.04 0.93 0.77 2l0aA18 ILE 23 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 2l0aA18 TYR 24 H 0.12 0.17 0.13 -0.55 8.29 8.16 2l0aA18 TYR 24 HA -0.00 0.16 0.79 -0.75 4.56 4.76 2l0aA18 TYR 24 HB2 -0.01 0.05 0.04 -0.04 3.06 3.11 2l0aA18 TYR 24 HB3 -0.07 -0.02 0.17 -0.04 2.98 3.02 2l0aA18 TYR 24 HD2 0.03 0.01 0.06 -0.04 7.15 7.21 2l0aA18 TYR 24 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2l0aA18 ASP 25 H 0.05 0.15 0.19 -0.55 8.40 8.24 2l0aA18 ASP 25 HA -0.15 0.22 0.87 -0.75 4.63 4.81 2l0aA18 ASP 25 HB2 -0.08 0.08 0.10 -0.04 2.71 2.76 2l0aA18 ASP 25 HB3 -0.02 -0.18 0.13 -0.04 2.70 2.59 2l0aA18 PHE 26 H -0.27 0.66 0.35 -0.55 8.34 8.53 2l0aA18 PHE 26 HA -0.32 0.05 0.66 -0.75 4.62 4.26 2l0aA18 PHE 26 HB2 -1.13 0.09 -0.20 -0.04 3.15 1.86 2l0aA18 PHE 26 HB3 -0.79 0.02 -0.01 -0.04 3.06 2.23 2l0aA18 PHE 26 HD2 -0.12 0.09 -0.07 -0.04 7.28 7.13 2l0aA18 PHE 26 HE2 0.04 -0.07 -0.02 -0.04 7.38 7.29 2l0aA18 PHE 26 HZ 0.04 -0.09 0.05 -0.04 7.32 7.28 2l0aA18 GLU 27 H -0.83 0.17 0.14 -0.55 8.60 7.53 2l0aA18 GLU 27 HA -0.21 0.11 0.91 -0.75 4.29 4.34 2l0aA18 GLU 27 HB2 -0.33 0.00 0.01 -0.04 2.09 1.74 2l0aA18 GLU 27 HB3 -0.18 0.07 -0.05 -0.04 1.99 1.79 2l0aA18 GLU 27 HG2 -0.13 0.03 -0.11 -0.04 2.34 2.09 2l0aA18 GLU 27 HG3 -0.20 -0.06 -0.12 -0.04 2.34 1.91 2l0aA18 ALA 28 H -0.07 0.12 -0.02 -0.55 8.40 7.89 2l0aA18 ALA 28 HA 0.12 -0.04 0.20 -0.75 4.34 3.86 2l0aA18 ALA 28 HB3 0.11 0.04 -0.21 -0.04 1.41 1.31 2l0aA18 ALA 29 H 0.01 0.17 0.26 -0.55 8.40 8.30 2l0aA18 ALA 29 HA -0.03 0.10 0.46 -0.75 4.34 4.11 2l0aA18 ALA 29 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 2l0aA18 GLU 30 H 0.12 -0.02 -0.07 -0.55 8.60 8.09 2l0aA18 GLU 30 HA 0.07 0.28 0.84 -0.75 4.29 4.72 2l0aA18 GLU 30 HB2 0.14 -0.11 0.04 -0.04 2.09 2.12 2l0aA18 GLU 30 HB3 0.10 -0.02 0.15 -0.04 1.99 2.18 2l0aA18 GLU 30 HG2 0.09 0.12 -0.12 -0.04 2.34 2.39 2l0aA18 GLU 30 HG3 0.13 -0.06 -0.08 -0.04 2.34 2.28 2l0aA18 ASP 31 H 0.07 0.16 0.14 -0.55 8.40 8.23 2l0aA18 ASP 31 HA 0.07 0.17 0.45 -0.75 4.63 4.56 2l0aA18 ASP 31 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 2l0aA18 ASP 31 HB3 0.05 0.07 0.07 -0.04 2.70 2.84 2l0aA18 ASN 32 H 0.11 -0.04 -0.19 -0.55 8.53 7.87 2l0aA18 ASN 32 HA 0.12 0.18 0.49 -0.75 4.76 4.80 2l0aA18 ASN 32 HB2 0.17 -0.06 0.02 -0.04 2.88 2.97 2l0aA18 ASN 32 HB3 0.16 0.01 0.04 -0.04 2.79 2.96 2l0aA18 ASN 32 HD21 0.06 -0.00 -0.01 -0.04 7.03 7.04 2l0aA18 ASN 32 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 2l0aA18 GLU 33 H 0.17 0.02 -0.43 -0.55 8.60 7.82 2l0aA18 GLU 33 HA 0.29 0.11 0.50 -0.75 4.29 4.43 2l0aA18 GLU 33 HB2 0.21 0.05 0.02 -0.04 2.09 2.34 2l0aA18 GLU 33 HB3 0.42 0.07 0.07 -0.04 1.99 2.51 2l0aA18 GLU 33 HG2 0.22 -0.09 0.01 -0.04 2.34 2.44 2l0aA18 GLU 33 HG3 0.26 -0.11 0.08 -0.04 2.34 2.52 2l0aA18 LEU 34 H 0.43 0.47 0.23 -0.55 8.37 8.95 2l0aA18 LEU 34 HA 0.25 0.21 0.73 -0.75 4.35 4.78 2l0aA18 LEU 34 HB2 0.34 -0.05 -0.30 -0.04 1.64 1.59 2l0aA18 LEU 34 HB3 0.58 -0.04 -0.17 -0.04 1.64 1.97 2l0aA18 LEU 34 HG 0.15 0.03 -0.56 -0.04 1.64 1.21 2l0aA18 LEU 34 HD13 -0.13 0.04 -0.22 -0.04 0.93 0.57 2l0aA18 LEU 34 HD23 0.22 -0.03 -0.34 -0.04 0.89 0.70 2l0aA18 THR 35 H 0.21 0.23 0.04 -0.55 8.28 8.21 2l0aA18 THR 35 HA 0.11 0.20 0.83 -0.75 4.39 4.77 2l0aA18 THR 35 HB 0.10 0.06 0.16 -0.04 4.32 4.59 2l0aA18 THR 35 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 2l0aA18 PHE 36 H -0.07 0.65 0.35 -0.55 8.34 8.72 2l0aA18 PHE 36 HA 0.05 0.05 0.46 -0.75 4.62 4.42 2l0aA18 PHE 36 HB2 0.04 -0.05 0.12 -0.04 3.15 3.21 2l0aA18 PHE 36 HB3 0.05 0.08 -0.13 -0.04 3.06 3.03 2l0aA18 PHE 36 HD2 0.10 0.03 -0.48 -0.04 7.28 6.89 2l0aA18 PHE 36 HE2 0.12 0.00 -0.15 -0.04 7.38 7.31 2l0aA18 PHE 36 HZ -0.35 -0.04 -0.15 -0.04 7.32 6.74 2l0aA18 LYS 37 H 0.20 0.12 0.14 -0.55 8.42 8.33 2l0aA18 LYS 37 HA -0.03 0.08 0.93 -0.75 4.32 4.55 2l0aA18 LYS 37 HB2 0.06 0.05 0.03 -0.04 1.87 1.96 2l0aA18 LYS 37 HB3 0.03 -0.01 0.11 -0.04 1.79 1.88 2l0aA18 LYS 37 HG2 0.01 0.05 -0.03 -0.04 1.46 1.45 2l0aA18 LYS 37 HG3 -0.02 -0.01 -0.11 -0.04 1.46 1.28 2l0aA18 LYS 37 HD2 0.01 0.05 -0.13 -0.04 1.69 1.58 2l0aA18 LYS 37 HD3 0.05 -0.20 -0.24 -0.04 1.68 1.25 2l0aA18 LYS 37 HE2 0.06 -0.01 -0.00 -0.04 2.99 3.00 2l0aA18 LYS 37 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 2l0aA18 ALA 38 H 0.05 0.04 -0.10 -0.55 8.40 7.84 2l0aA18 ALA 38 HA 0.10 0.09 0.17 -0.75 4.34 3.95 2l0aA18 ALA 38 HB3 0.03 0.00 -0.19 -0.04 1.41 1.21 2l0aA18 GLY 39 H 0.05 0.59 0.27 -0.55 8.43 8.79 2l0aA18 GLY 39 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 2l0aA18 GLY 39 HA3 0.02 0.17 0.84 -0.51 4.01 4.53 2l0aA18 GLU 40 H 0.08 0.32 -0.11 -0.55 8.60 8.34 2l0aA18 GLU 40 HA -0.12 0.03 0.50 -0.75 4.29 3.94 2l0aA18 GLU 40 HB2 0.11 0.05 0.12 -0.04 2.09 2.34 2l0aA18 GLU 40 HB3 -0.19 -0.03 -0.02 -0.04 1.99 1.72 2l0aA18 GLU 40 HG2 0.10 0.14 0.04 -0.04 2.34 2.58 2l0aA18 GLU 40 HG3 0.15 -0.07 0.07 -0.04 2.34 2.46 2l0aA18 ILE 41 H -0.20 0.13 0.17 -0.55 8.25 7.80 2l0aA18 ILE 41 HA -0.06 0.18 0.88 -0.75 4.18 4.42 2l0aA18 ILE 41 HB -0.10 -0.03 0.21 -0.04 1.89 1.93 2l0aA18 ILE 41 HG12 -0.08 0.04 0.02 -0.04 1.49 1.44 2l0aA18 ILE 41 HG13 -0.04 -0.00 0.01 -0.04 1.21 1.14 2l0aA18 ILE 41 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 2l0aA18 ILE 41 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2l0aA18 ILE 42 H -0.12 0.61 0.17 -0.55 8.25 8.37 2l0aA18 ILE 42 HA -0.25 0.20 0.40 -0.75 4.18 3.78 2l0aA18 ILE 42 HB -0.20 0.02 0.09 -0.04 1.89 1.76 2l0aA18 ILE 42 HG12 -0.97 -0.02 -0.16 -0.04 1.49 0.30 2l0aA18 ILE 42 HG13 -0.82 -0.04 -0.19 -0.04 1.21 0.12 2l0aA18 ILE 42 HG23 -0.54 -0.02 -0.33 -0.04 0.93 -0.00 2l0aA18 ILE 42 HD13 -0.10 -0.01 -0.15 -0.04 0.88 0.57 2l0aA18 THR 43 H -0.09 0.63 0.41 -0.55 8.28 8.68 2l0aA18 THR 43 HA -0.03 0.30 0.91 -0.75 4.39 4.81 2l0aA18 THR 43 HB -0.02 -0.06 0.23 -0.04 4.32 4.43 2l0aA18 THR 43 HG23 -0.02 0.00 -0.24 -0.04 1.22 0.93 2l0aA18 VAL 44 H -0.04 0.51 0.17 -0.55 8.24 8.32 2l0aA18 VAL 44 HA 0.06 0.04 0.57 -0.75 4.13 4.04 2l0aA18 VAL 44 HB 0.08 -0.03 -0.14 -0.04 2.12 1.98 2l0aA18 VAL 44 HG13 -0.56 0.03 -0.03 -0.04 0.97 0.37 2l0aA18 VAL 44 HG23 -0.45 -0.05 -0.42 -0.04 0.95 -0.00 2l0aA18 LEU 45 H 0.02 0.47 0.42 -0.55 8.37 8.73 2l0aA18 LEU 45 HA -0.00 0.08 0.51 -0.75 4.35 4.18 2l0aA18 LEU 45 HB2 0.00 -0.01 0.10 -0.04 1.64 1.68 2l0aA18 LEU 45 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 2l0aA18 LEU 45 HG 0.01 0.08 0.04 -0.04 1.64 1.73 2l0aA18 LEU 45 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2l0aA18 LEU 45 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2l0aA18 ASP 46 H -0.03 0.35 0.11 -0.55 8.40 8.28 2l0aA18 ASP 46 HA -0.15 0.19 0.97 -0.75 4.63 4.89 2l0aA18 ASP 46 HB2 -0.03 0.06 0.01 -0.04 2.71 2.71 2l0aA18 ASP 46 HB3 0.02 -0.06 0.24 -0.04 2.70 2.86 2l0aA18 ASP 47 H -0.20 0.29 -0.02 -0.55 8.40 7.92 2l0aA18 ASP 47 HA -0.62 0.21 0.76 -0.75 4.63 4.23 2l0aA18 ASP 47 HB2 -0.73 0.01 0.05 -0.04 2.71 2.00 2l0aA18 ASP 47 HB3 -0.82 0.03 -0.14 -0.04 2.70 1.72 2l0aA18 SER 48 H -0.04 0.07 -0.21 -0.55 8.46 7.73 2l0aA18 SER 48 HA 0.01 0.06 0.29 -0.75 4.49 4.10 2l0aA18 SER 48 HB2 0.04 0.01 0.04 -0.04 3.95 3.99 2l0aA18 SER 48 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2l0aA18 ASP 49 H 0.18 0.18 -0.31 -0.55 8.40 7.90 2l0aA18 ASP 49 HA 0.16 0.26 0.77 -0.75 4.63 5.06 2l0aA18 ASP 49 HB2 0.24 -0.00 0.06 -0.04 2.71 2.96 2l0aA18 ASP 49 HB3 0.19 -0.08 0.02 -0.04 2.70 2.79 2l0aA18 PRO 50 HA 0.27 0.09 0.23 -0.51 4.44 4.52 2l0aA18 PRO 50 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.18 2l0aA18 PRO 50 HB3 -0.04 0.05 0.08 -0.04 2.02 2.06 2l0aA18 PRO 50 HG2 0.06 0.04 0.06 -0.04 2.03 2.15 2l0aA18 PRO 50 HG3 0.17 0.08 0.05 -0.04 2.03 2.29 2l0aA18 PRO 50 HD2 0.10 0.06 0.17 -0.04 3.68 3.97 2l0aA18 PRO 50 HD3 0.16 0.25 0.14 -0.04 3.65 4.16 2l0aA18 ASN 51 H 0.06 0.03 -0.57 -0.55 8.53 7.50 2l0aA18 ASN 51 HA -0.31 0.17 0.51 -0.75 4.76 4.39 2l0aA18 ASN 51 HB2 0.13 -0.02 -0.03 -0.04 2.88 2.92 2l0aA18 ASN 51 HB3 -0.22 0.01 0.05 -0.04 2.79 2.59 2l0aA18 ASN 51 HD21 0.09 -0.00 -0.02 -0.04 7.03 7.07 2l0aA18 ASN 51 HD22 0.02 0.01 -0.02 -0.04 7.74 7.72 2l0aA18 TRP 52 H 0.23 0.42 -0.29 -0.55 7.97 7.77 2l0aA18 TRP 52 HA -0.03 0.07 0.79 -0.75 4.62 4.70 2l0aA18 TRP 52 HB2 0.05 -0.04 0.08 -0.04 3.23 3.28 2l0aA18 TRP 52 HB3 0.04 -0.01 -0.02 -0.04 3.23 3.21 2l0aA18 TRP 52 HD1 0.01 -0.07 -0.21 -0.04 7.22 6.91 2l0aA18 TRP 52 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 2l0aA18 TRP 52 HE3 0.03 -0.02 -0.01 -0.04 7.59 7.55 2l0aA18 TRP 52 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 2l0aA18 TRP 52 HZ3 0.04 -0.06 -0.03 -0.04 7.13 7.05 2l0aA18 TRP 52 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.13 2l0aA18 TRP 53 H -0.00 0.10 -0.03 -0.55 7.97 7.49 2l0aA18 TRP 53 HA -0.03 0.39 0.98 -0.75 4.62 5.21 2l0aA18 TRP 53 HB2 -0.80 -0.05 -0.02 -0.04 3.23 2.32 2l0aA18 TRP 53 HB3 -0.33 -0.03 -0.17 -0.04 3.23 2.67 2l0aA18 TRP 53 HD1 -0.05 0.21 -0.58 -0.04 7.22 6.76 2l0aA18 TRP 53 HE1 -0.03 -0.03 -0.31 -0.04 10.20 9.80 2l0aA18 TRP 53 HE3 0.07 -0.06 -0.15 -0.04 7.59 7.41 2l0aA18 TRP 53 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 2l0aA18 TRP 53 HZ3 0.08 -0.03 -0.15 -0.04 7.13 6.99 2l0aA18 TRP 53 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.06 2l0aA18 LYS 54 H 0.12 0.59 0.26 -0.55 8.42 8.83 2l0aA18 LYS 54 HA 0.26 0.29 1.00 -0.75 4.32 5.12 2l0aA18 LYS 54 HB2 0.14 0.02 0.03 -0.04 1.87 2.01 2l0aA18 LYS 54 HB3 0.08 -0.16 0.26 -0.04 1.79 1.92 2l0aA18 LYS 54 HG2 0.10 -0.03 -0.20 -0.04 1.46 1.29 2l0aA18 LYS 54 HG3 0.14 0.09 -0.05 -0.04 1.46 1.60 2l0aA18 LYS 54 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 2l0aA18 LYS 54 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.60 2l0aA18 LYS 54 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.92 2l0aA18 LYS 54 HE3 0.09 0.04 -0.08 -0.04 2.99 3.00 2l0aA18 GLY 55 H 0.35 0.71 0.31 -0.55 8.43 9.26 2l0aA18 GLY 55 HA2 0.14 0.13 0.71 -0.51 4.01 4.48 2l0aA18 GLY 55 HA3 0.14 -0.01 0.06 -0.51 4.01 3.69 2l0aA18 GLU 56 H -0.04 0.47 0.17 -0.55 8.60 8.66 2l0aA18 GLU 56 HA -0.02 0.14 0.99 -0.75 4.29 4.64 2l0aA18 GLU 56 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2l0aA18 GLU 56 HB3 -0.02 0.01 0.27 -0.04 1.99 2.21 2l0aA18 GLU 56 HG2 0.01 0.07 -0.24 -0.04 2.34 2.15 2l0aA18 GLU 56 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2l0aA18 THR 57 H -0.05 0.50 0.18 -0.55 8.28 8.36 2l0aA18 THR 57 HA -0.12 0.22 0.81 -0.75 4.39 4.54 2l0aA18 THR 57 HB -0.17 -0.18 0.18 -0.04 4.32 4.11 2l0aA18 THR 57 HG23 -0.70 0.02 -0.29 -0.04 1.22 0.21 2l0aA18 HIS 58 H -0.02 0.11 0.16 -0.55 8.41 8.12 2l0aA18 HIS 58 HA -0.01 0.20 0.72 -0.75 4.63 4.79 2l0aA18 HIS 58 HB2 0.00 -0.05 0.10 -0.04 3.26 3.28 2l0aA18 HIS 58 HB3 0.00 0.06 0.08 -0.04 3.20 3.30 2l0aA18 HIS 58 HD2 -0.03 0.01 -0.29 -0.04 6.97 6.62 2l0aA18 HIS 58 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 2l0aA18 GLN 59 H 0.07 -0.06 -0.00 -0.55 8.47 7.93 2l0aA18 GLN 59 HA 0.08 0.11 0.61 -0.75 4.36 4.41 2l0aA18 GLN 59 HB2 0.12 -0.02 0.13 -0.04 2.15 2.34 2l0aA18 GLN 59 HB3 0.12 0.10 0.12 -0.04 2.02 2.31 2l0aA18 GLN 59 HG2 0.11 -0.15 0.12 -0.04 2.40 2.43 2l0aA18 GLN 59 HG3 0.19 -0.03 0.20 -0.04 2.39 2.71 2l0aA18 GLN 59 HE21 0.10 -0.10 -0.19 -0.04 6.97 6.74 2l0aA18 GLN 59 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 2l0aA18 GLY 60 H 0.04 -0.01 -0.16 -0.55 8.43 7.76 2l0aA18 GLY 60 HA2 0.04 0.10 0.21 -0.51 4.01 3.86 2l0aA18 GLY 60 HA3 0.06 0.14 0.45 -0.51 4.01 4.15 2l0aA18 ILE 61 H 0.06 0.20 0.18 -0.55 8.25 8.13 2l0aA18 ILE 61 HA 0.04 0.26 1.10 -0.75 4.18 4.83 2l0aA18 ILE 61 HB 0.06 -0.02 0.15 -0.04 1.89 2.03 2l0aA18 ILE 61 HG12 0.03 0.00 0.01 -0.04 1.49 1.49 2l0aA18 ILE 61 HG13 0.02 -0.01 0.09 -0.04 1.21 1.27 2l0aA18 ILE 61 HG23 0.07 0.04 -0.10 -0.04 0.93 0.90 2l0aA18 ILE 61 HD13 0.03 -0.05 -0.13 -0.04 0.88 0.69 2l0aA18 GLY 62 H 0.12 0.51 0.27 -0.55 8.43 8.78 2l0aA18 GLY 62 HA2 0.16 0.09 0.39 -0.51 4.01 4.14 2l0aA18 GLY 62 HA3 0.19 0.11 0.17 -0.51 4.01 3.98 2l0aA18 LEU 63 H 0.26 0.61 0.35 -0.55 8.37 9.05 2l0aA18 LEU 63 HA 0.36 0.32 1.07 -0.75 4.35 5.34 2l0aA18 LEU 63 HB2 0.29 -0.08 -0.07 -0.04 1.64 1.74 2l0aA18 LEU 63 HB3 0.30 -0.04 0.08 -0.04 1.64 1.93 2l0aA18 LEU 63 HG 0.23 0.10 -0.07 -0.04 1.64 1.86 2l0aA18 LEU 63 HD13 0.38 -0.03 -0.07 -0.04 0.93 1.17 2l0aA18 LEU 63 HD23 0.26 0.00 -0.21 -0.04 0.89 0.90 2l0aA18 PHE 64 H 0.08 0.41 0.17 -0.55 8.34 8.44 2l0aA18 PHE 64 HA 0.06 0.08 0.53 -0.75 4.62 4.54 2l0aA18 PHE 64 HB2 -0.13 -0.07 0.12 -0.04 3.15 3.04 2l0aA18 PHE 64 HB3 0.36 0.13 -0.10 -0.04 3.06 3.40 2l0aA18 PHE 64 HD2 -0.14 -0.07 -0.14 -0.04 7.28 6.89 2l0aA18 PHE 64 HE2 0.10 -0.01 -0.27 -0.04 7.38 7.16 2l0aA18 PHE 64 HZ 0.40 0.03 -0.23 -0.04 7.32 7.48 2l0aA18 PRO 65 HA -0.52 0.10 0.31 -0.51 4.44 3.83 2l0aA18 PRO 65 HB2 -0.54 0.00 0.02 -0.04 2.28 1.72 2l0aA18 PRO 65 HB3 -0.91 0.45 0.27 -0.04 2.02 1.78 2l0aA18 PRO 65 HG2 -0.54 0.04 0.06 -0.04 2.03 1.54 2l0aA18 PRO 65 HG3 -0.35 0.01 0.14 -0.04 2.03 1.79 2l0aA18 PRO 65 HD2 -0.07 0.10 0.05 -0.04 3.68 3.72 2l0aA18 PRO 65 HD3 0.05 0.02 -0.03 -0.04 3.65 3.65 2l0aA18 SER 66 H -0.23 -0.00 -0.59 -0.55 8.46 7.09 2l0aA18 SER 66 HA -0.17 0.10 0.38 -0.75 4.49 4.04 2l0aA18 SER 66 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.89 2l0aA18 SER 66 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 2l0aA18 ASN 67 H -0.37 0.37 -0.31 -0.55 8.53 7.68 2l0aA18 ASN 67 HA -0.41 0.01 0.26 -0.75 4.76 3.87 2l0aA18 ASN 67 HB2 -0.40 0.14 -0.15 -0.04 2.88 2.43 2l0aA18 ASN 67 HB3 -0.22 0.13 -0.10 -0.04 2.79 2.57 2l0aA18 ASN 67 HD21 -0.77 0.07 0.04 -0.04 7.03 6.32 2l0aA18 ASN 67 HD22 -0.57 -0.04 0.03 -0.04 7.74 7.12 2l0aA18 PHE 68 H -0.50 0.02 -0.36 -0.55 8.34 6.95 2l0aA18 PHE 68 HA 0.02 0.17 0.39 -0.75 4.62 4.44 2l0aA18 PHE 68 HB2 0.10 -0.06 0.12 -0.04 3.15 3.28 2l0aA18 PHE 68 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.03 2l0aA18 PHE 68 HD2 -0.11 -0.05 -0.16 -0.04 7.28 6.92 2l0aA18 PHE 68 HE2 -0.51 -0.02 -0.10 -0.04 7.38 6.71 2l0aA18 PHE 68 HZ -0.42 0.06 -0.08 -0.04 7.32 6.84 2l0aA18 VAL 69 H -0.13 0.20 -0.87 -0.55 8.24 6.90 2l0aA18 VAL 69 HA 0.07 0.07 0.96 -0.75 4.13 4.47 2l0aA18 VAL 69 HB 0.07 0.06 -0.21 -0.04 2.12 2.01 2l0aA18 VAL 69 HG13 -0.09 -0.05 -0.26 -0.04 0.97 0.53 2l0aA18 VAL 69 HG23 0.17 -0.02 -0.23 -0.04 0.95 0.83 2l0aA18 THR 70 H 0.04 0.58 0.28 -0.55 8.28 8.63 2l0aA18 THR 70 HA 0.03 0.17 0.66 -0.75 4.39 4.50 2l0aA18 THR 70 HB 0.00 0.11 -0.12 -0.04 4.32 4.27 2l0aA18 THR 70 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.04 2l0aA18 ALA 71 H 0.04 0.24 0.17 -0.55 8.40 8.30 2l0aA18 ALA 71 HA 0.04 0.08 1.03 -0.75 4.34 4.74 2l0aA18 ALA 71 HB3 0.07 0.04 0.08 -0.04 1.41 1.55 2l0aA18 ASP 72 H 0.02 0.17 0.06 -0.55 8.40 8.10 2l0aA18 ASP 72 HA 0.01 0.19 0.51 -0.75 4.63 4.58 2l0aA18 ASP 72 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2l0aA18 ASP 72 HB3 0.00 0.04 0.06 -0.04 2.70 2.76