============================================================================= 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 -32.404 -21.015 -28.010 -99.200 -91.000 HIS 4 0.900 -28.994 -14.382 -31.251 -99.200 -91.000 HIS 5 0.900 -20.300 -17.947 -27.795 -99.200 -91.000 HIS 6 0.900 -25.914 -15.686 -24.197 -99.200 -91.000 HIS 7 0.900 -19.053 -11.080 -24.384 -99.200 -91.000 HIS 8 0.900 -15.181 -20.157 -22.564 -99.200 -91.000 HIS 10 0.900 -18.748 -20.688 -15.756 -99.200 -91.000 HIS 13 0.900 -18.793 -15.886 -4.805 -99.200 -91.000 HIS 15 0.900 -12.110 -16.452 -6.936 -99.200 -91.000 TYR 24 0.840 7.800 -0.044 10.187 -99.200 -91.000 PHE 26 1.000 5.865 5.763 0.557 -99.200 -91.000 PHE 36 1.000 -0.148 2.131 2.272 -99.200 -91.000 TRP 52 1.040 7.465 -4.636 -8.843 -99.200 -91.000 TRP6 52 1.020 7.777 -2.301 -8.987 -99.200 -91.000 TRP 53 1.040 1.618 -8.119 -3.388 -99.200 -91.000 TRP6 53 1.020 0.826 -8.887 -1.303 -99.200 -91.000 HIS 58 0.900 -11.591 4.178 2.853 -99.200 -91.000 PHE 64 1.000 0.723 -2.437 -0.976 -99.200 -91.000 PHE 68 1.000 5.240 1.457 2.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA15 MET 1 HA 0.02 -0.02 0.13 -0.75 4.52 3.89 2l0aA15 MET 1 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 2l0aA15 MET 1 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 2l0aA15 MET 1 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.56 2l0aA15 MET 1 HG3 0.01 -0.00 -0.27 -0.04 2.56 2.26 2l0aA15 MET 1 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 2l0aA15 GLY 2 H -0.08 0.27 0.08 -0.55 8.43 8.16 2l0aA15 GLY 2 HA2 -0.09 0.12 0.75 -0.51 4.01 4.27 2l0aA15 GLY 2 HA3 -0.09 -0.02 0.26 -0.51 4.01 3.65 2l0aA15 HIS 3 H -0.09 0.21 0.12 -0.55 8.41 8.10 2l0aA15 HIS 3 HA -0.06 0.16 0.92 -0.75 4.63 4.89 2l0aA15 HIS 3 HB2 -0.09 -0.02 0.15 -0.04 3.26 3.27 2l0aA15 HIS 3 HB3 -0.07 0.02 0.01 -0.04 3.20 3.12 2l0aA15 HIS 3 HD2 -0.05 0.10 -0.22 -0.04 6.97 6.77 2l0aA15 HIS 3 HE1 -0.00 -0.02 -0.06 -0.04 7.75 7.63 2l0aA15 HIS 4 H 0.07 0.18 0.05 -0.55 8.41 8.17 2l0aA15 HIS 4 HA 0.05 0.15 0.78 -0.75 4.63 4.85 2l0aA15 HIS 4 HB2 0.12 0.02 -0.00 -0.04 3.26 3.35 2l0aA15 HIS 4 HB3 0.09 0.03 0.07 -0.04 3.20 3.34 2l0aA15 HIS 4 HD2 0.04 0.01 -0.02 -0.04 6.97 6.95 2l0aA15 HIS 4 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 2l0aA15 HIS 5 H 0.22 0.10 0.14 -0.55 8.41 8.32 2l0aA15 HIS 5 HA -0.08 0.07 0.56 -0.75 4.63 4.42 2l0aA15 HIS 5 HB2 -0.00 0.01 0.10 -0.04 3.26 3.34 2l0aA15 HIS 5 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 2l0aA15 HIS 5 HD2 -0.05 -0.08 -0.18 -0.04 6.97 6.61 2l0aA15 HIS 5 HE1 0.04 -0.04 0.01 -0.04 7.75 7.71 2l0aA15 HIS 6 H -0.47 0.13 0.17 -0.55 8.41 7.69 2l0aA15 HIS 6 HA -0.10 0.18 0.85 -0.75 4.63 4.81 2l0aA15 HIS 6 HB2 -0.08 0.02 0.03 -0.04 3.26 3.19 2l0aA15 HIS 6 HB3 -0.00 -0.05 0.11 -0.04 3.20 3.22 2l0aA15 HIS 6 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 2l0aA15 HIS 6 HE1 0.07 -0.05 -0.08 -0.04 7.75 7.65 2l0aA15 HIS 7 H 0.23 0.13 0.14 -0.55 8.41 8.36 2l0aA15 HIS 7 HA 0.05 0.08 0.43 -0.75 4.63 4.44 2l0aA15 HIS 7 HB2 0.01 0.01 0.17 -0.04 3.26 3.42 2l0aA15 HIS 7 HB3 0.04 -0.05 0.06 -0.04 3.20 3.21 2l0aA15 HIS 7 HD2 -0.00 -0.01 0.09 -0.04 6.97 7.00 2l0aA15 HIS 7 HE1 0.03 0.02 0.01 -0.04 7.75 7.76 2l0aA15 HIS 8 H 0.21 0.16 0.18 -0.55 8.41 8.41 2l0aA15 HIS 8 HA 0.07 0.13 0.23 -0.75 4.63 4.31 2l0aA15 HIS 8 HB2 0.14 0.04 0.12 -0.04 3.26 3.52 2l0aA15 HIS 8 HB3 0.09 -0.01 0.08 -0.04 3.20 3.31 2l0aA15 HIS 8 HD2 0.06 0.01 0.02 -0.04 6.97 7.01 2l0aA15 HIS 8 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2l0aA15 SER 9 H 0.14 -0.00 -0.83 -0.55 8.46 7.21 2l0aA15 SER 9 HA 0.05 0.09 0.34 -0.75 4.49 4.22 2l0aA15 SER 9 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 2l0aA15 SER 9 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2l0aA15 HIS 10 H 0.06 0.16 -0.09 -0.55 8.41 7.99 2l0aA15 HIS 10 HA -0.03 0.02 0.20 -0.75 4.63 4.06 2l0aA15 HIS 10 HB2 -0.13 -0.00 -0.20 -0.04 3.26 2.89 2l0aA15 HIS 10 HB3 -0.13 0.28 -0.25 -0.04 3.20 3.05 2l0aA15 HIS 10 HD2 -0.02 -0.00 0.02 -0.04 6.97 6.92 2l0aA15 HIS 10 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.73 2l0aA15 MET 11 H -0.03 -0.03 -0.65 -0.55 8.47 7.22 2l0aA15 MET 11 HA -0.11 0.10 0.47 -0.75 4.52 4.23 2l0aA15 MET 11 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.12 2l0aA15 MET 11 HB3 -0.05 -0.05 0.07 -0.04 2.03 1.96 2l0aA15 MET 11 HG2 -0.10 0.01 -0.34 -0.04 2.63 2.16 2l0aA15 MET 11 HG3 -0.08 0.06 -0.14 -0.04 2.56 2.35 2l0aA15 MET 11 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 2l0aA15 ASN 12 H -0.25 0.36 0.22 -0.55 8.53 8.31 2l0aA15 ASN 12 HA -0.10 0.07 0.46 -0.75 4.76 4.43 2l0aA15 ASN 12 HB2 -0.22 0.06 0.09 -0.04 2.88 2.76 2l0aA15 ASN 12 HB3 -0.12 -0.10 0.21 -0.04 2.79 2.74 2l0aA15 ASN 12 HD21 -0.07 -0.00 -0.01 -0.04 7.03 6.90 2l0aA15 ASN 12 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 2l0aA15 HIS 13 H -0.03 0.11 0.09 -0.55 8.41 8.03 2l0aA15 HIS 13 HA -0.10 0.13 0.88 -0.75 4.63 4.79 2l0aA15 HIS 13 HB2 -0.08 -0.03 0.03 -0.04 3.26 3.15 2l0aA15 HIS 13 HB3 -0.11 -0.03 0.14 -0.04 3.20 3.16 2l0aA15 HIS 13 HD2 -0.06 -0.03 0.03 -0.04 6.97 6.86 2l0aA15 HIS 13 HE1 -0.04 -0.09 0.00 -0.04 7.75 7.58 2l0aA15 GLN 14 H -0.37 0.12 0.07 -0.55 8.47 7.74 2l0aA15 GLN 14 HA -0.34 0.09 0.43 -0.75 4.36 3.78 2l0aA15 GLN 14 HB2 -0.16 -0.01 0.13 -0.04 2.15 2.07 2l0aA15 GLN 14 HB3 -0.17 0.03 0.05 -0.04 2.02 1.89 2l0aA15 GLN 14 HG2 -0.26 -0.05 0.01 -0.04 2.40 2.06 2l0aA15 GLN 14 HG3 -0.25 0.04 -0.37 -0.04 2.39 1.77 2l0aA15 GLN 14 HE21 -0.08 0.20 -0.04 -0.04 6.97 7.01 2l0aA15 GLN 14 HE22 -0.06 -0.04 -0.01 -0.04 7.69 7.55 2l0aA15 HIS 15 H -0.15 0.12 0.13 -0.55 8.41 7.97 2l0aA15 HIS 15 HA -0.11 0.17 0.86 -0.75 4.63 4.79 2l0aA15 HIS 15 HB2 -0.07 -0.01 0.03 -0.04 3.26 3.17 2l0aA15 HIS 15 HB3 -0.05 0.05 0.03 -0.04 3.20 3.19 2l0aA15 HIS 15 HD2 0.00 0.00 -0.02 -0.04 6.97 6.91 2l0aA15 HIS 15 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 2l0aA15 GLU 16 H 0.05 0.13 0.09 -0.55 8.60 8.33 2l0aA15 GLU 16 HA -0.02 0.06 0.54 -0.75 4.29 4.12 2l0aA15 GLU 16 HB2 0.00 0.06 -0.04 -0.04 2.09 2.08 2l0aA15 GLU 16 HB3 0.02 0.01 0.06 -0.04 1.99 2.03 2l0aA15 GLU 16 HG2 0.04 -0.04 0.12 -0.04 2.34 2.42 2l0aA15 GLU 16 HG3 0.01 0.00 -0.03 -0.04 2.34 2.28 2l0aA15 ALA 17 H -0.02 0.11 0.14 -0.55 8.40 8.08 2l0aA15 ALA 17 HA -0.05 0.04 0.48 -0.75 4.34 4.05 2l0aA15 ALA 17 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2l0aA15 ARG 18 H -0.08 0.11 0.19 -0.55 8.46 8.14 2l0aA15 ARG 18 HA -0.03 0.04 0.44 -0.75 4.34 4.04 2l0aA15 ARG 18 HB2 -0.02 0.03 0.05 -0.04 1.90 1.92 2l0aA15 ARG 18 HB3 -0.05 0.03 0.12 -0.04 1.80 1.86 2l0aA15 ARG 18 HG2 -0.17 -0.04 -0.06 -0.04 1.67 1.35 2l0aA15 ARG 18 HG3 -0.16 0.00 -0.04 -0.04 1.67 1.43 2l0aA15 ARG 18 HD2 -0.15 -0.05 0.17 -0.04 3.22 3.15 2l0aA15 ARG 18 HD3 -0.33 -0.03 0.01 -0.04 3.22 2.83 2l0aA15 LYS 19 H -0.01 0.15 0.22 -0.55 8.42 8.22 2l0aA15 LYS 19 HA -0.02 0.13 1.08 -0.75 4.32 4.76 2l0aA15 LYS 19 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2l0aA15 LYS 19 HB3 -0.03 0.02 -0.06 -0.04 1.79 1.67 2l0aA15 LYS 19 HG2 -0.04 -0.06 -0.12 -0.04 1.46 1.21 2l0aA15 LYS 19 HG3 -0.02 0.15 -0.15 -0.04 1.46 1.39 2l0aA15 LYS 19 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2l0aA15 LYS 19 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.49 2l0aA15 LYS 19 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.85 2l0aA15 LYS 19 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 2l0aA15 VAL 20 H -0.01 0.69 0.38 -0.55 8.24 8.75 2l0aA15 VAL 20 HA 0.05 0.19 1.01 -0.75 4.13 4.63 2l0aA15 VAL 20 HB 0.12 0.07 0.06 -0.04 2.12 2.34 2l0aA15 VAL 20 HG13 0.35 -0.01 -0.23 -0.04 0.97 1.05 2l0aA15 VAL 20 HG23 0.10 0.01 -0.08 -0.04 0.95 0.94 2l0aA15 ARG 21 H 0.02 0.67 0.39 -0.55 8.46 8.99 2l0aA15 ARG 21 HA -0.05 0.24 1.06 -0.75 4.34 4.83 2l0aA15 ARG 21 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 2l0aA15 ARG 21 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 2l0aA15 ARG 21 HG2 -0.02 0.13 -0.22 -0.04 1.67 1.52 2l0aA15 ARG 21 HG3 -0.02 0.10 -0.14 -0.04 1.67 1.57 2l0aA15 ARG 21 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2l0aA15 ARG 21 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.02 2l0aA15 ALA 22 H -0.04 0.75 0.26 -0.55 8.40 8.82 2l0aA15 ALA 22 HA 0.14 0.03 0.70 -0.75 4.34 4.46 2l0aA15 ALA 22 HB3 0.20 0.02 -0.01 -0.04 1.41 1.58 2l0aA15 ILE 23 H 0.05 0.59 0.42 -0.55 8.25 8.76 2l0aA15 ILE 23 HA -0.13 0.12 0.92 -0.75 4.18 4.34 2l0aA15 ILE 23 HB -0.49 -0.02 0.06 -0.04 1.89 1.40 2l0aA15 ILE 23 HG12 -0.08 0.02 -0.18 -0.04 1.49 1.20 2l0aA15 ILE 23 HG13 -0.69 0.02 -0.17 -0.04 1.21 0.33 2l0aA15 ILE 23 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 2l0aA15 ILE 23 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.55 2l0aA15 TYR 24 H 0.07 0.30 0.25 -0.55 8.29 8.36 2l0aA15 TYR 24 HA 0.02 0.15 0.89 -0.75 4.56 4.87 2l0aA15 TYR 24 HB2 0.12 0.01 0.09 -0.04 3.06 3.23 2l0aA15 TYR 24 HB3 0.02 0.04 0.08 -0.04 2.98 3.08 2l0aA15 TYR 24 HD2 0.08 -0.02 0.07 -0.04 7.15 7.24 2l0aA15 TYR 24 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 2l0aA15 ASP 25 H 0.11 0.16 0.16 -0.55 8.40 8.28 2l0aA15 ASP 25 HA -0.04 -0.07 0.59 -0.75 4.63 4.35 2l0aA15 ASP 25 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 2l0aA15 ASP 25 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 2l0aA15 PHE 26 H -0.20 0.44 0.29 -0.55 8.34 8.31 2l0aA15 PHE 26 HA -0.30 0.08 0.65 -0.75 4.62 4.29 2l0aA15 PHE 26 HB2 -1.19 0.06 -0.16 -0.04 3.15 1.81 2l0aA15 PHE 26 HB3 -1.22 0.08 0.12 -0.04 3.06 2.00 2l0aA15 PHE 26 HD2 -0.29 0.13 -0.05 -0.04 7.28 7.03 2l0aA15 PHE 26 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 2l0aA15 PHE 26 HZ 0.05 -0.12 -0.01 -0.04 7.32 7.19 2l0aA15 GLU 27 H -0.53 0.18 0.04 -0.55 8.60 7.74 2l0aA15 GLU 27 HA -0.29 0.08 0.86 -0.75 4.29 4.19 2l0aA15 GLU 27 HB2 -0.28 0.01 0.04 -0.04 2.09 1.82 2l0aA15 GLU 27 HB3 -0.19 0.08 -0.06 -0.04 1.99 1.77 2l0aA15 GLU 27 HG2 -0.13 0.01 -0.10 -0.04 2.34 2.09 2l0aA15 GLU 27 HG3 -0.17 -0.07 -0.13 -0.04 2.34 1.93 2l0aA15 ALA 28 H -0.19 0.09 -0.04 -0.55 8.40 7.71 2l0aA15 ALA 28 HA -0.09 -0.07 0.04 -0.75 4.34 3.46 2l0aA15 ALA 28 HB3 0.06 0.05 -0.18 -0.04 1.41 1.29 2l0aA15 ALA 29 H -0.28 0.10 0.23 -0.55 8.40 7.91 2l0aA15 ALA 29 HA -0.09 0.09 0.49 -0.75 4.34 4.08 2l0aA15 ALA 29 HB3 -0.00 -0.02 0.11 -0.04 1.41 1.46 2l0aA15 GLU 30 H 0.13 -0.03 -0.06 -0.55 8.60 8.09 2l0aA15 GLU 30 HA 0.05 0.26 0.78 -0.75 4.29 4.63 2l0aA15 GLU 30 HB2 0.13 -0.09 0.03 -0.04 2.09 2.12 2l0aA15 GLU 30 HB3 0.09 -0.09 0.15 -0.04 1.99 2.09 2l0aA15 GLU 30 HG2 0.10 -0.04 -0.08 -0.04 2.34 2.29 2l0aA15 GLU 30 HG3 0.09 0.02 -0.00 -0.04 2.34 2.41 2l0aA15 ASP 31 H 0.07 0.11 0.13 -0.55 8.40 8.15 2l0aA15 ASP 31 HA 0.06 0.19 0.41 -0.75 4.63 4.54 2l0aA15 ASP 31 HB2 0.05 0.06 0.05 -0.04 2.71 2.83 2l0aA15 ASP 31 HB3 0.05 0.03 0.10 -0.04 2.70 2.83 2l0aA15 ASN 32 H 0.11 -0.04 -0.03 -0.55 8.53 8.02 2l0aA15 ASN 32 HA 0.12 0.14 0.37 -0.75 4.76 4.62 2l0aA15 ASN 32 HB2 0.17 0.00 -0.00 -0.04 2.88 3.01 2l0aA15 ASN 32 HB3 0.11 0.03 0.08 -0.04 2.79 2.97 2l0aA15 ASN 32 HD21 0.13 0.05 0.01 -0.04 7.03 7.18 2l0aA15 ASN 32 HD22 0.15 0.01 0.01 -0.04 7.74 7.87 2l0aA15 GLU 33 H 0.17 -0.09 -0.28 -0.55 8.60 7.86 2l0aA15 GLU 33 HA 0.22 0.13 0.43 -0.75 4.29 4.32 2l0aA15 GLU 33 HB2 0.33 -0.02 -0.08 -0.04 2.09 2.28 2l0aA15 GLU 33 HB3 0.46 0.08 0.03 -0.04 1.99 2.51 2l0aA15 GLU 33 HG2 0.18 -0.10 -0.01 -0.04 2.34 2.37 2l0aA15 GLU 33 HG3 0.31 -0.04 -0.01 -0.04 2.34 2.57 2l0aA15 LEU 34 H 0.33 0.42 0.23 -0.55 8.37 8.80 2l0aA15 LEU 34 HA 0.23 0.18 0.64 -0.75 4.35 4.66 2l0aA15 LEU 34 HB2 0.46 0.00 -0.37 -0.04 1.64 1.69 2l0aA15 LEU 34 HB3 0.66 -0.03 -0.21 -0.04 1.64 2.02 2l0aA15 LEU 34 HG 0.25 -0.02 -0.24 -0.04 1.64 1.58 2l0aA15 LEU 34 HD13 0.21 -0.00 -0.33 -0.04 0.93 0.77 2l0aA15 LEU 34 HD23 0.30 -0.00 -0.21 -0.04 0.89 0.94 2l0aA15 THR 35 H 0.16 0.19 0.03 -0.55 8.28 8.11 2l0aA15 THR 35 HA -0.03 0.09 0.70 -0.75 4.39 4.40 2l0aA15 THR 35 HB 0.07 0.00 0.14 -0.04 4.32 4.49 2l0aA15 THR 35 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.08 2l0aA15 PHE 36 H -0.25 0.64 0.33 -0.55 8.34 8.51 2l0aA15 PHE 36 HA 0.00 -0.02 0.31 -0.75 4.62 4.15 2l0aA15 PHE 36 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.11 2l0aA15 PHE 36 HB3 -0.00 0.11 0.04 -0.04 3.06 3.17 2l0aA15 PHE 36 HD2 0.01 0.04 -0.48 -0.04 7.28 6.81 2l0aA15 PHE 36 HE2 0.08 -0.03 -0.20 -0.04 7.38 7.19 2l0aA15 PHE 36 HZ -0.08 -0.06 -0.12 -0.04 7.32 7.02 2l0aA15 LYS 37 H 0.15 0.12 0.10 -0.55 8.42 8.23 2l0aA15 LYS 37 HA -0.02 -0.02 0.87 -0.75 4.32 4.39 2l0aA15 LYS 37 HB2 0.03 0.06 0.03 -0.04 1.87 1.95 2l0aA15 LYS 37 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 2l0aA15 LYS 37 HG2 -0.04 -0.03 -0.09 -0.04 1.46 1.26 2l0aA15 LYS 37 HG3 -0.03 -0.04 -0.32 -0.04 1.46 1.03 2l0aA15 LYS 37 HD2 -0.03 0.02 -0.09 -0.04 1.69 1.55 2l0aA15 LYS 37 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2l0aA15 LYS 37 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2l0aA15 LYS 37 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2l0aA15 ALA 38 H 0.03 0.04 -0.05 -0.55 8.40 7.87 2l0aA15 ALA 38 HA 0.05 0.02 -0.17 -0.75 4.34 3.48 2l0aA15 ALA 38 HB3 0.01 0.01 -0.19 -0.04 1.41 1.20 2l0aA15 GLY 39 H 0.01 0.60 0.04 -0.55 8.43 8.53 2l0aA15 GLY 39 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 2l0aA15 GLY 39 HA3 0.00 0.09 0.55 -0.51 4.01 4.14 2l0aA15 GLU 40 H 0.04 0.24 -0.34 -0.55 8.60 7.99 2l0aA15 GLU 40 HA 0.00 0.11 0.50 -0.75 4.29 4.15 2l0aA15 GLU 40 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 2l0aA15 GLU 40 HB3 0.00 -0.03 0.11 -0.04 1.99 2.04 2l0aA15 GLU 40 HG2 0.05 0.14 -0.20 -0.04 2.34 2.29 2l0aA15 GLU 40 HG3 0.06 -0.11 -0.00 -0.04 2.34 2.25 2l0aA15 ILE 41 H -0.04 0.12 0.21 -0.55 8.25 7.98 2l0aA15 ILE 41 HA -0.10 0.24 0.96 -0.75 4.18 4.53 2l0aA15 ILE 41 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 2l0aA15 ILE 41 HG12 -0.02 -0.03 -0.01 -0.04 1.49 1.39 2l0aA15 ILE 41 HG13 -0.01 -0.00 -0.01 -0.04 1.21 1.14 2l0aA15 ILE 41 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 2l0aA15 ILE 41 HD13 -0.03 0.02 -0.14 -0.04 0.88 0.70 2l0aA15 ILE 42 H -0.20 0.82 0.36 -0.55 8.25 8.68 2l0aA15 ILE 42 HA -0.31 0.29 1.00 -0.75 4.18 4.40 2l0aA15 ILE 42 HB -0.51 -0.05 0.02 -0.04 1.89 1.30 2l0aA15 ILE 42 HG12 -2.35 -0.01 -0.21 -0.04 1.49 -1.11 2l0aA15 ILE 42 HG13 -1.00 0.07 -0.32 -0.04 1.21 -0.09 2l0aA15 ILE 42 HG23 -0.54 -0.00 -0.29 -0.04 0.93 0.06 2l0aA15 ILE 42 HD13 -0.53 -0.02 -0.22 -0.04 0.88 0.06 2l0aA15 THR 43 H -0.14 0.52 0.26 -0.55 8.28 8.37 2l0aA15 THR 43 HA -0.05 0.15 0.80 -0.75 4.39 4.54 2l0aA15 THR 43 HB -0.06 -0.04 0.20 -0.04 4.32 4.38 2l0aA15 THR 43 HG23 -0.04 0.03 -0.19 -0.04 1.22 0.98 2l0aA15 VAL 44 H -0.01 0.42 0.21 -0.55 8.24 8.31 2l0aA15 VAL 44 HA 0.12 -0.02 0.50 -0.75 4.13 3.98 2l0aA15 VAL 44 HB 0.21 -0.03 -0.09 -0.04 2.12 2.18 2l0aA15 VAL 44 HG13 -0.33 0.07 0.04 -0.04 0.97 0.70 2l0aA15 VAL 44 HG23 -0.36 -0.03 -0.37 -0.04 0.95 0.14 2l0aA15 LEU 45 H 0.03 0.41 0.50 -0.55 8.37 8.76 2l0aA15 LEU 45 HA -0.04 0.09 0.55 -0.75 4.35 4.20 2l0aA15 LEU 45 HB2 0.02 0.04 0.05 -0.04 1.64 1.70 2l0aA15 LEU 45 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2l0aA15 LEU 45 HG 0.01 0.07 0.01 -0.04 1.64 1.70 2l0aA15 LEU 45 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2l0aA15 LEU 45 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2l0aA15 ASP 46 H -0.03 0.51 0.09 -0.55 8.40 8.41 2l0aA15 ASP 46 HA -0.08 0.18 0.88 -0.75 4.63 4.86 2l0aA15 ASP 46 HB2 -0.01 0.07 -0.12 -0.04 2.71 2.62 2l0aA15 ASP 46 HB3 0.02 -0.05 0.22 -0.04 2.70 2.85 2l0aA15 ASP 47 H -0.23 0.27 -0.05 -0.55 8.40 7.85 2l0aA15 ASP 47 HA -0.53 0.19 0.81 -0.75 4.63 4.35 2l0aA15 ASP 47 HB2 -1.01 0.04 0.06 -0.04 2.71 1.76 2l0aA15 ASP 47 HB3 -1.22 -0.00 -0.07 -0.04 2.70 1.38 2l0aA15 SER 48 H -0.04 0.10 -0.41 -0.55 8.46 7.57 2l0aA15 SER 48 HA -0.01 0.05 0.24 -0.75 4.49 4.02 2l0aA15 SER 48 HB2 0.03 0.02 0.03 -0.04 3.95 3.98 2l0aA15 SER 48 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2l0aA15 ASP 49 H 0.18 0.21 -0.37 -0.55 8.40 7.87 2l0aA15 ASP 49 HA 0.14 0.28 0.94 -0.75 4.63 5.24 2l0aA15 ASP 49 HB2 0.13 0.04 -0.07 -0.04 2.71 2.78 2l0aA15 ASP 49 HB3 0.34 -0.09 0.13 -0.04 2.70 3.04 2l0aA15 PRO 50 HA 0.34 0.10 0.24 -0.51 4.44 4.61 2l0aA15 PRO 50 HB2 0.03 0.01 -0.03 -0.04 2.28 2.24 2l0aA15 PRO 50 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 2l0aA15 PRO 50 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 2l0aA15 PRO 50 HG3 0.12 0.08 0.06 -0.04 2.03 2.24 2l0aA15 PRO 50 HD2 0.11 0.05 0.18 -0.04 3.68 3.99 2l0aA15 PRO 50 HD3 0.12 0.27 0.18 -0.04 3.65 4.19 2l0aA15 ASN 51 H 0.11 -0.03 -0.56 -0.55 8.53 7.50 2l0aA15 ASN 51 HA -0.31 0.22 0.79 -0.75 4.76 4.70 2l0aA15 ASN 51 HB2 0.09 -0.04 -0.01 -0.04 2.88 2.88 2l0aA15 ASN 51 HB3 -0.32 0.04 0.04 -0.04 2.79 2.50 2l0aA15 ASN 51 HD21 0.11 -0.05 -0.03 -0.04 7.03 7.02 2l0aA15 ASN 51 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 2l0aA15 TRP 52 H 0.28 0.05 -0.20 -0.55 7.97 7.57 2l0aA15 TRP 52 HA -0.08 0.11 0.83 -0.75 4.62 4.72 2l0aA15 TRP 52 HB2 0.02 -0.04 0.14 -0.04 3.23 3.32 2l0aA15 TRP 52 HB3 0.00 0.01 0.01 -0.04 3.23 3.21 2l0aA15 TRP 52 HD1 -0.02 -0.07 -0.07 -0.04 7.22 7.02 2l0aA15 TRP 52 HE1 -0.03 0.02 -0.06 -0.04 10.20 10.09 2l0aA15 TRP 52 HE3 -0.01 -0.00 -0.05 -0.04 7.59 7.48 2l0aA15 TRP 52 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.35 2l0aA15 TRP 52 HZ3 0.00 -0.04 -0.05 -0.04 7.13 7.00 2l0aA15 TRP 52 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.10 2l0aA15 TRP 53 H -0.13 0.20 -0.03 -0.55 7.97 7.46 2l0aA15 TRP 53 HA -0.11 0.28 0.96 -0.75 4.62 5.00 2l0aA15 TRP 53 HB2 -0.88 -0.02 -0.02 -0.04 3.23 2.27 2l0aA15 TRP 53 HB3 -0.42 -0.03 -0.16 -0.04 3.23 2.59 2l0aA15 TRP 53 HD1 -0.07 0.16 -0.63 -0.04 7.22 6.63 2l0aA15 TRP 53 HE1 -0.03 -0.01 -0.24 -0.04 10.20 9.87 2l0aA15 TRP 53 HE3 0.16 -0.06 -0.13 -0.04 7.59 7.52 2l0aA15 TRP 53 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2l0aA15 TRP 53 HZ3 0.08 -0.03 -0.13 -0.04 7.13 7.01 2l0aA15 TRP 53 HH2 0.01 -0.01 -0.07 -0.04 7.19 7.08 2l0aA15 LYS 54 H 0.05 0.72 0.27 -0.55 8.42 8.91 2l0aA15 LYS 54 HA 0.20 0.24 1.02 -0.75 4.32 5.03 2l0aA15 LYS 54 HB2 0.11 -0.01 -0.02 -0.04 1.87 1.92 2l0aA15 LYS 54 HB3 0.07 -0.11 0.23 -0.04 1.79 1.94 2l0aA15 LYS 54 HG2 0.11 0.00 -0.16 -0.04 1.46 1.37 2l0aA15 LYS 54 HG3 0.14 0.05 -0.16 -0.04 1.46 1.46 2l0aA15 LYS 54 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.64 2l0aA15 LYS 54 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.61 2l0aA15 LYS 54 HE2 0.06 -0.00 -0.10 -0.04 2.99 2.91 2l0aA15 LYS 54 HE3 0.09 0.04 -0.11 -0.04 2.99 2.96 2l0aA15 GLY 55 H 0.45 0.60 0.29 -0.55 8.43 9.22 2l0aA15 GLY 55 HA2 0.17 0.04 0.99 -0.51 4.01 4.70 2l0aA15 GLY 55 HA3 0.32 -0.01 0.10 -0.51 4.01 3.91 2l0aA15 GLU 56 H -0.01 0.44 0.25 -0.55 8.60 8.73 2l0aA15 GLU 56 HA 0.03 0.15 1.08 -0.75 4.29 4.79 2l0aA15 GLU 56 HB2 0.00 -0.01 0.00 -0.04 2.09 2.04 2l0aA15 GLU 56 HB3 -0.04 0.00 0.19 -0.04 1.99 2.10 2l0aA15 GLU 56 HG2 -0.09 0.03 -0.27 -0.04 2.34 1.97 2l0aA15 GLU 56 HG3 -0.01 0.01 0.02 -0.04 2.34 2.31 2l0aA15 THR 57 H -0.01 0.61 0.31 -0.55 8.28 8.64 2l0aA15 THR 57 HA -0.25 0.24 0.81 -0.75 4.39 4.44 2l0aA15 THR 57 HB -0.04 -0.12 0.31 -0.04 4.32 4.43 2l0aA15 THR 57 HG23 -0.05 0.05 -0.13 -0.04 1.22 1.06 2l0aA15 HIS 58 H -0.13 0.18 0.21 -0.55 8.41 8.13 2l0aA15 HIS 58 HA 0.01 0.19 0.69 -0.75 4.63 4.78 2l0aA15 HIS 58 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 2l0aA15 HIS 58 HB3 0.01 0.04 0.15 -0.04 3.20 3.36 2l0aA15 HIS 58 HD2 -0.00 -0.01 0.08 -0.04 6.97 6.99 2l0aA15 HIS 58 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2l0aA15 GLN 59 H 0.07 -0.04 -0.09 -0.55 8.47 7.86 2l0aA15 GLN 59 HA 0.07 0.19 0.79 -0.75 4.36 4.66 2l0aA15 GLN 59 HB2 0.08 0.07 0.10 -0.04 2.15 2.35 2l0aA15 GLN 59 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 2l0aA15 GLN 59 HG2 0.09 -0.10 0.03 -0.04 2.40 2.38 2l0aA15 GLN 59 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 2l0aA15 GLN 59 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 2l0aA15 GLN 59 HE22 0.03 0.01 -0.00 -0.04 7.69 7.70 2l0aA15 GLY 60 H 0.06 -0.00 -0.05 -0.55 8.43 7.89 2l0aA15 GLY 60 HA2 0.05 0.09 0.27 -0.51 4.01 3.91 2l0aA15 GLY 60 HA3 0.07 0.14 0.48 -0.51 4.01 4.19 2l0aA15 ILE 61 H 0.07 0.20 0.20 -0.55 8.25 8.17 2l0aA15 ILE 61 HA 0.09 0.19 1.13 -0.75 4.18 4.84 2l0aA15 ILE 61 HB 0.06 -0.02 0.15 -0.04 1.89 2.04 2l0aA15 ILE 61 HG12 0.03 -0.00 0.04 -0.04 1.49 1.52 2l0aA15 ILE 61 HG13 0.04 -0.08 -0.09 -0.04 1.21 1.04 2l0aA15 ILE 61 HG23 0.08 0.05 -0.09 -0.04 0.93 0.93 2l0aA15 ILE 61 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 2l0aA15 GLY 62 H 0.19 0.52 0.28 -0.55 8.43 8.87 2l0aA15 GLY 62 HA2 0.16 0.12 0.58 -0.51 4.01 4.36 2l0aA15 GLY 62 HA3 0.20 0.13 0.11 -0.51 4.01 3.95 2l0aA15 LEU 63 H 0.23 0.74 0.29 -0.55 8.37 9.09 2l0aA15 LEU 63 HA 0.23 0.25 0.91 -0.75 4.35 4.98 2l0aA15 LEU 63 HB2 0.22 -0.07 -0.12 -0.04 1.64 1.63 2l0aA15 LEU 63 HB3 0.20 -0.03 0.04 -0.04 1.64 1.81 2l0aA15 LEU 63 HG 0.19 0.08 -0.06 -0.04 1.64 1.81 2l0aA15 LEU 63 HD13 0.36 -0.02 -0.07 -0.04 0.93 1.15 2l0aA15 LEU 63 HD23 0.21 0.00 -0.20 -0.04 0.89 0.86 2l0aA15 PHE 64 H -0.15 0.52 0.22 -0.55 8.34 8.37 2l0aA15 PHE 64 HA -0.10 0.06 0.50 -0.75 4.62 4.33 2l0aA15 PHE 64 HB2 -0.06 -0.09 0.15 -0.04 3.15 3.12 2l0aA15 PHE 64 HB3 0.40 0.12 -0.04 -0.04 3.06 3.49 2l0aA15 PHE 64 HD2 0.12 -0.06 -0.13 -0.04 7.28 7.16 2l0aA15 PHE 64 HE2 0.18 -0.03 -0.22 -0.04 7.38 7.27 2l0aA15 PHE 64 HZ 0.35 0.01 -0.22 -0.04 7.32 7.41 2l0aA15 PRO 65 HA -0.57 0.25 0.60 -0.51 4.44 4.21 2l0aA15 PRO 65 HB2 -1.01 0.04 0.04 -0.04 2.28 1.31 2l0aA15 PRO 65 HB3 -0.99 0.09 0.23 -0.04 2.02 1.30 2l0aA15 PRO 65 HG2 -0.59 0.04 -0.03 -0.04 2.03 1.41 2l0aA15 PRO 65 HG3 -0.98 0.03 0.02 -0.04 2.03 1.05 2l0aA15 PRO 65 HD2 -0.16 0.09 -0.05 -0.04 3.68 3.53 2l0aA15 PRO 65 HD3 -0.13 0.06 0.12 -0.04 3.65 3.65 2l0aA15 SER 66 H -0.45 0.01 -0.38 -0.55 8.46 7.10 2l0aA15 SER 66 HA -0.32 0.10 0.39 -0.75 4.49 3.91 2l0aA15 SER 66 HB2 -0.63 -0.03 -0.11 -0.04 3.95 3.14 2l0aA15 SER 66 HB3 -0.18 0.06 -0.00 -0.04 3.93 3.77 2l0aA15 ASN 67 H -0.67 0.17 -0.50 -0.55 8.53 6.98 2l0aA15 ASN 67 HA -0.35 -0.03 0.33 -0.75 4.76 3.96 2l0aA15 ASN 67 HB2 -0.32 0.10 -0.11 -0.04 2.88 2.50 2l0aA15 ASN 67 HB3 -0.23 0.17 -0.07 -0.04 2.79 2.62 2l0aA15 ASN 67 HD21 -0.14 0.02 0.04 -0.04 7.03 6.91 2l0aA15 ASN 67 HD22 -0.10 -0.03 0.02 -0.04 7.74 7.58 2l0aA15 PHE 68 H -0.66 0.09 0.03 -0.55 8.34 7.24 2l0aA15 PHE 68 HA 0.20 0.26 0.65 -0.75 4.62 4.97 2l0aA15 PHE 68 HB2 0.20 -0.08 0.19 -0.04 3.15 3.42 2l0aA15 PHE 68 HB3 0.13 0.10 -0.00 -0.04 3.06 3.25 2l0aA15 PHE 68 HD2 0.03 0.04 -0.23 -0.04 7.28 7.07 2l0aA15 PHE 68 HE2 -0.67 -0.00 -0.09 -0.04 7.38 6.58 2l0aA15 PHE 68 HZ -0.85 -0.00 -0.01 -0.04 7.32 6.41 2l0aA15 VAL 69 H 0.07 0.13 0.01 -0.55 8.24 7.89 2l0aA15 VAL 69 HA 0.13 0.08 1.01 -0.75 4.13 4.60 2l0aA15 VAL 69 HB 0.08 0.04 -0.07 -0.04 2.12 2.12 2l0aA15 VAL 69 HG13 0.20 -0.04 -0.23 -0.04 0.97 0.86 2l0aA15 VAL 69 HG23 0.20 -0.01 -0.14 -0.04 0.95 0.95 2l0aA15 THR 70 H 0.04 0.60 0.32 -0.55 8.28 8.69 2l0aA15 THR 70 HA 0.02 0.12 0.58 -0.75 4.39 4.36 2l0aA15 THR 70 HB -0.01 0.10 -0.16 -0.04 4.32 4.21 2l0aA15 THR 70 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.04 2l0aA15 ALA 71 H 0.03 0.23 0.08 -0.55 8.40 8.19 2l0aA15 ALA 71 HA 0.06 0.15 1.00 -0.75 4.34 4.79 2l0aA15 ALA 71 HB3 0.10 0.03 0.08 -0.04 1.41 1.57 2l0aA15 ASP 72 H 0.02 0.18 -0.02 -0.55 8.40 8.03 2l0aA15 ASP 72 HA 0.01 0.15 0.35 -0.75 4.63 4.39 2l0aA15 ASP 72 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 2l0aA15 ASP 72 HB3 0.01 0.04 0.05 -0.04 2.70 2.75