============================================================================= 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 -0.771 1.668 -35.220 -99.200 -91.000 HIS 4 0.900 -0.158 1.669 -28.051 -99.200 -91.000 HIS 5 0.900 -4.372 -5.085 -31.191 -99.200 -91.000 HIS 6 0.900 -2.886 -2.726 -23.217 -99.200 -91.000 HIS 7 0.900 -9.735 -10.089 -25.862 -99.200 -91.000 HIS 8 0.900 -6.461 -8.288 -19.068 -99.200 -91.000 HIS 10 0.900 -14.408 -14.367 -21.899 -99.200 -91.000 HIS 13 0.900 -8.236 -18.802 -12.977 -99.200 -91.000 HIS 15 0.900 -10.031 -10.212 -9.339 -99.200 -91.000 TYR 24 0.840 7.794 -0.160 10.370 -99.200 -91.000 PHE 26 1.000 6.912 6.071 0.630 -99.200 -91.000 PHE 36 1.000 0.140 2.469 2.654 -99.200 -91.000 TRP 52 1.040 7.564 -3.381 -8.575 -99.200 -91.000 TRP6 52 1.020 7.669 -1.042 -8.283 -99.200 -91.000 TRP 53 1.040 2.289 -7.430 -3.050 -99.200 -91.000 TRP6 53 1.020 1.730 -8.144 -0.873 -99.200 -91.000 HIS 58 0.900 -11.857 5.059 1.969 -99.200 -91.000 PHE 64 1.000 0.838 -2.171 -0.732 -99.200 -91.000 PHE 68 1.000 5.359 1.052 3.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2l0aA1 MET 1 HA -0.03 -0.05 0.12 -0.75 4.52 3.81 2l0aA1 MET 1 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.07 2l0aA1 MET 1 HB3 0.01 -0.13 0.06 -0.04 2.03 1.93 2l0aA1 MET 1 HG2 0.00 0.02 0.03 -0.04 2.63 2.63 2l0aA1 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.54 2l0aA1 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2l0aA1 GLY 2 H -0.04 0.00 -0.01 -0.55 8.43 7.84 2l0aA1 GLY 2 HA2 -0.08 -0.11 0.32 -0.51 4.01 3.64 2l0aA1 GLY 2 HA3 -0.14 0.24 0.76 -0.51 4.01 4.36 2l0aA1 HIS 3 H -0.10 0.03 0.01 -0.55 8.41 7.81 2l0aA1 HIS 3 HA -0.25 0.26 0.83 -0.75 4.63 4.72 2l0aA1 HIS 3 HB2 -0.15 -0.09 0.17 -0.04 3.26 3.16 2l0aA1 HIS 3 HB3 -0.06 0.04 0.07 -0.04 3.20 3.21 2l0aA1 HIS 3 HD2 -0.05 -0.10 -0.13 -0.04 6.97 6.64 2l0aA1 HIS 3 HE1 -0.02 -0.00 -0.04 -0.04 7.75 7.64 2l0aA1 HIS 4 H -0.10 0.19 0.15 -0.55 8.41 8.11 2l0aA1 HIS 4 HA -0.07 0.15 0.72 -0.75 4.63 4.67 2l0aA1 HIS 4 HB2 -0.02 -0.03 0.03 -0.04 3.26 3.20 2l0aA1 HIS 4 HB3 0.06 0.01 -0.03 -0.04 3.20 3.20 2l0aA1 HIS 4 HD2 0.03 -0.05 -0.15 -0.04 6.97 6.76 2l0aA1 HIS 4 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.71 2l0aA1 HIS 5 H -0.05 0.27 0.12 -0.55 8.41 8.21 2l0aA1 HIS 5 HA 0.04 0.12 0.63 -0.75 4.63 4.67 2l0aA1 HIS 5 HB2 -0.06 -0.01 0.02 -0.04 3.26 3.17 2l0aA1 HIS 5 HB3 -0.03 0.00 -0.04 -0.04 3.20 3.09 2l0aA1 HIS 5 HD2 0.01 -0.01 0.12 -0.04 6.97 7.04 2l0aA1 HIS 5 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2l0aA1 HIS 6 H 0.20 0.22 -0.00 -0.55 8.41 8.28 2l0aA1 HIS 6 HA -0.03 0.14 0.69 -0.75 4.63 4.68 2l0aA1 HIS 6 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2l0aA1 HIS 6 HB3 -0.03 0.01 0.04 -0.04 3.20 3.18 2l0aA1 HIS 6 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.90 2l0aA1 HIS 6 HE1 0.05 -0.00 -0.05 -0.04 7.75 7.70 2l0aA1 HIS 7 H -0.02 0.23 -0.02 -0.55 8.41 8.05 2l0aA1 HIS 7 HA -0.04 0.16 0.87 -0.75 4.63 4.86 2l0aA1 HIS 7 HB2 -0.03 -0.00 -0.14 -0.04 3.26 3.05 2l0aA1 HIS 7 HB3 -0.07 -0.02 0.05 -0.04 3.20 3.12 2l0aA1 HIS 7 HD2 -0.02 0.01 0.06 -0.04 6.97 6.97 2l0aA1 HIS 7 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.56 2l0aA1 HIS 8 H -0.18 0.17 0.09 -0.55 8.41 7.94 2l0aA1 HIS 8 HA -0.14 0.09 0.73 -0.75 4.63 4.56 2l0aA1 HIS 8 HB2 -0.16 -0.01 0.09 -0.04 3.26 3.15 2l0aA1 HIS 8 HB3 -0.11 0.10 0.06 -0.04 3.20 3.20 2l0aA1 HIS 8 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 2l0aA1 HIS 8 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 2l0aA1 SER 9 H -0.06 0.11 0.15 -0.55 8.46 8.11 2l0aA1 SER 9 HA -0.24 0.12 0.61 -0.75 4.49 4.24 2l0aA1 SER 9 HB2 -0.04 0.04 0.07 -0.04 3.95 3.99 2l0aA1 SER 9 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.88 2l0aA1 HIS 10 H -0.05 0.14 0.08 -0.55 8.41 8.03 2l0aA1 HIS 10 HA -0.05 0.10 0.38 -0.75 4.63 4.31 2l0aA1 HIS 10 HB2 -0.03 -0.01 0.21 -0.04 3.26 3.39 2l0aA1 HIS 10 HB3 -0.04 0.01 0.09 -0.04 3.20 3.21 2l0aA1 HIS 10 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.90 2l0aA1 HIS 10 HE1 0.04 0.01 0.02 -0.04 7.75 7.77 2l0aA1 MET 11 H -0.03 0.42 0.26 -0.55 8.47 8.58 2l0aA1 MET 11 HA -0.11 0.10 0.58 -0.75 4.52 4.33 2l0aA1 MET 11 HB2 0.03 -0.00 0.20 -0.04 2.15 2.35 2l0aA1 MET 11 HB3 0.15 -0.00 0.02 -0.04 2.03 2.16 2l0aA1 MET 11 HG2 0.06 -0.02 -0.10 -0.04 2.63 2.53 2l0aA1 MET 11 HG3 0.01 0.24 -0.03 -0.04 2.56 2.74 2l0aA1 MET 11 HE3 0.07 -0.02 0.02 -0.04 2.10 2.12 2l0aA1 ASN 12 H -0.19 0.35 0.04 -0.55 8.53 8.18 2l0aA1 ASN 12 HA -0.09 0.06 0.47 -0.75 4.76 4.44 2l0aA1 ASN 12 HB2 -0.07 0.01 0.07 -0.04 2.88 2.84 2l0aA1 ASN 12 HB3 -0.13 -0.00 0.20 -0.04 2.79 2.81 2l0aA1 ASN 12 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 2l0aA1 ASN 12 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.58 2l0aA1 HIS 13 H -0.02 0.38 0.35 -0.55 8.41 8.57 2l0aA1 HIS 13 HA 0.01 0.15 0.68 -0.75 4.63 4.72 2l0aA1 HIS 13 HB2 0.03 0.04 -0.09 -0.04 3.26 3.20 2l0aA1 HIS 13 HB3 0.01 -0.04 0.01 -0.04 3.20 3.14 2l0aA1 HIS 13 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 2l0aA1 HIS 13 HE1 0.01 -0.02 -0.10 -0.04 7.75 7.60 2l0aA1 GLN 14 H 0.12 0.16 0.07 -0.55 8.47 8.27 2l0aA1 GLN 14 HA 0.06 0.11 0.53 -0.75 4.36 4.30 2l0aA1 GLN 14 HB2 0.02 0.00 0.21 -0.04 2.15 2.34 2l0aA1 GLN 14 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2l0aA1 GLN 14 HG2 0.03 0.03 -0.00 -0.04 2.40 2.41 2l0aA1 GLN 14 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 2l0aA1 GLN 14 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2l0aA1 GLN 14 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 2l0aA1 HIS 15 H 0.14 0.44 0.21 -0.55 8.41 8.66 2l0aA1 HIS 15 HA -0.01 0.06 0.39 -0.75 4.63 4.32 2l0aA1 HIS 15 HB2 0.00 0.04 0.12 -0.04 3.26 3.38 2l0aA1 HIS 15 HB3 -0.01 -0.02 0.24 -0.04 3.20 3.36 2l0aA1 HIS 15 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 2l0aA1 HIS 15 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 2l0aA1 GLU 16 H -0.13 0.37 0.30 -0.55 8.60 8.58 2l0aA1 GLU 16 HA -0.04 0.08 0.65 -0.75 4.29 4.22 2l0aA1 GLU 16 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.95 2l0aA1 GLU 16 HB3 -0.09 0.00 0.13 -0.04 1.99 2.00 2l0aA1 GLU 16 HG2 -0.07 0.03 -0.50 -0.04 2.34 1.76 2l0aA1 GLU 16 HG3 -0.04 -0.00 -0.07 -0.04 2.34 2.19 2l0aA1 ALA 17 H -0.05 0.15 0.14 -0.55 8.40 8.10 2l0aA1 ALA 17 HA -0.13 0.15 0.67 -0.75 4.34 4.27 2l0aA1 ALA 17 HB3 -0.03 -0.00 0.05 -0.04 1.41 1.39 2l0aA1 ARG 18 H -0.13 0.34 0.22 -0.55 8.46 8.33 2l0aA1 ARG 18 HA -0.07 0.13 0.67 -0.75 4.34 4.32 2l0aA1 ARG 18 HB2 -0.10 -0.05 0.07 -0.04 1.90 1.78 2l0aA1 ARG 18 HB3 -0.11 0.04 -0.01 -0.04 1.80 1.67 2l0aA1 ARG 18 HG2 -0.20 0.14 0.16 -0.04 1.67 1.73 2l0aA1 ARG 18 HG3 -0.22 -0.07 -0.09 -0.04 1.67 1.26 2l0aA1 ARG 18 HD2 -0.20 0.04 0.01 -0.04 3.22 3.03 2l0aA1 ARG 18 HD3 -0.36 -0.04 -0.03 -0.04 3.22 2.75 2l0aA1 LYS 19 H -0.04 0.13 0.18 -0.55 8.42 8.14 2l0aA1 LYS 19 HA -0.03 0.18 0.99 -0.75 4.32 4.70 2l0aA1 LYS 19 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.79 2l0aA1 LYS 19 HB3 -0.03 0.06 -0.10 -0.04 1.79 1.69 2l0aA1 LYS 19 HG2 -0.04 0.02 -0.20 -0.04 1.46 1.20 2l0aA1 LYS 19 HG3 -0.03 -0.02 -0.22 -0.04 1.46 1.15 2l0aA1 LYS 19 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 2l0aA1 LYS 19 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2l0aA1 LYS 19 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.91 2l0aA1 LYS 19 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2l0aA1 VAL 20 H -0.02 0.76 0.33 -0.55 8.24 8.76 2l0aA1 VAL 20 HA 0.06 -0.02 1.08 -0.75 4.13 4.50 2l0aA1 VAL 20 HB 0.21 0.11 -0.00 -0.04 2.12 2.40 2l0aA1 VAL 20 HG13 0.30 -0.04 -0.26 -0.04 0.97 0.93 2l0aA1 VAL 20 HG23 0.16 -0.01 -0.02 -0.04 0.95 1.04 2l0aA1 ARG 21 H 0.04 0.42 0.23 -0.55 8.46 8.60 2l0aA1 ARG 21 HA -0.02 0.28 0.96 -0.75 4.34 4.81 2l0aA1 ARG 21 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 2l0aA1 ARG 21 HB3 0.02 -0.09 0.00 -0.04 1.80 1.69 2l0aA1 ARG 21 HG2 0.01 0.10 -0.21 -0.04 1.67 1.53 2l0aA1 ARG 21 HG3 0.00 0.08 -0.16 -0.04 1.67 1.55 2l0aA1 ARG 21 HD2 -0.00 -0.05 -0.12 -0.04 3.22 3.01 2l0aA1 ARG 21 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.17 2l0aA1 ALA 22 H 0.03 0.69 0.25 -0.55 8.40 8.82 2l0aA1 ALA 22 HA 0.22 0.06 0.66 -0.75 4.34 4.53 2l0aA1 ALA 22 HB3 0.34 0.02 0.10 -0.04 1.41 1.83 2l0aA1 ILE 23 H 0.09 0.49 0.43 -0.55 8.25 8.71 2l0aA1 ILE 23 HA -0.13 0.14 0.93 -0.75 4.18 4.37 2l0aA1 ILE 23 HB -0.48 -0.03 0.07 -0.04 1.89 1.41 2l0aA1 ILE 23 HG12 -0.05 0.13 -0.09 -0.04 1.49 1.44 2l0aA1 ILE 23 HG13 -0.69 -0.01 -0.09 -0.04 1.21 0.38 2l0aA1 ILE 23 HG23 -0.09 0.01 -0.11 -0.04 0.93 0.70 2l0aA1 ILE 23 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.58 2l0aA1 TYR 24 H 0.01 0.27 0.25 -0.55 8.29 8.27 2l0aA1 TYR 24 HA -0.13 0.17 0.86 -0.75 4.56 4.71 2l0aA1 TYR 24 HB2 -0.37 0.01 0.06 -0.04 3.06 2.71 2l0aA1 TYR 24 HB3 -0.31 0.01 0.11 -0.04 2.98 2.75 2l0aA1 TYR 24 HD2 0.02 -0.01 0.05 -0.04 7.15 7.17 2l0aA1 TYR 24 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 2l0aA1 ASP 25 H -0.11 0.16 0.15 -0.55 8.40 8.06 2l0aA1 ASP 25 HA -0.25 0.22 0.64 -0.75 4.63 4.49 2l0aA1 ASP 25 HB2 -0.10 0.04 0.08 -0.04 2.71 2.70 2l0aA1 ASP 25 HB3 -0.06 -0.21 0.07 -0.04 2.70 2.45 2l0aA1 PHE 26 H -0.29 0.67 0.27 -0.55 8.34 8.43 2l0aA1 PHE 26 HA -0.17 0.01 0.55 -0.75 4.62 4.25 2l0aA1 PHE 26 HB2 -0.30 0.12 -0.16 -0.04 3.15 2.77 2l0aA1 PHE 26 HB3 -0.04 -0.02 -0.04 -0.04 3.06 2.92 2l0aA1 PHE 26 HD2 0.02 0.04 -0.06 -0.04 7.28 7.23 2l0aA1 PHE 26 HE2 0.05 -0.09 -0.00 -0.04 7.38 7.30 2l0aA1 PHE 26 HZ 0.05 -0.08 0.05 -0.04 7.32 7.29 2l0aA1 GLU 27 H -0.52 0.13 0.11 -0.55 8.60 7.77 2l0aA1 GLU 27 HA -0.19 0.02 0.86 -0.75 4.29 4.23 2l0aA1 GLU 27 HB2 -0.27 0.01 0.02 -0.04 2.09 1.81 2l0aA1 GLU 27 HB3 -0.15 0.08 -0.04 -0.04 1.99 1.83 2l0aA1 GLU 27 HG2 -0.09 0.05 -0.05 -0.04 2.34 2.21 2l0aA1 GLU 27 HG3 -0.10 -0.02 -0.09 -0.04 2.34 2.10 2l0aA1 ALA 28 H -0.06 0.06 -0.07 -0.55 8.40 7.79 2l0aA1 ALA 28 HA 0.11 -0.04 0.07 -0.75 4.34 3.73 2l0aA1 ALA 28 HB3 0.09 0.05 -0.27 -0.04 1.41 1.24 2l0aA1 ALA 29 H 0.08 0.12 0.23 -0.55 8.40 8.28 2l0aA1 ALA 29 HA -0.03 0.11 0.55 -0.75 4.34 4.22 2l0aA1 ALA 29 HB3 0.15 -0.01 0.11 -0.04 1.41 1.62 2l0aA1 GLU 30 H 0.15 0.01 0.00 -0.55 8.60 8.21 2l0aA1 GLU 30 HA 0.07 0.27 0.85 -0.75 4.29 4.73 2l0aA1 GLU 30 HB2 0.15 -0.05 0.05 -0.04 2.09 2.20 2l0aA1 GLU 30 HB3 0.09 -0.06 0.12 -0.04 1.99 2.11 2l0aA1 GLU 30 HG2 0.13 -0.04 -0.11 -0.04 2.34 2.28 2l0aA1 GLU 30 HG3 0.12 0.03 -0.01 -0.04 2.34 2.44 2l0aA1 ASP 31 H 0.06 0.17 0.14 -0.55 8.40 8.22 2l0aA1 ASP 31 HA 0.06 0.17 0.40 -0.75 4.63 4.51 2l0aA1 ASP 31 HB2 0.04 -0.04 0.09 -0.04 2.71 2.76 2l0aA1 ASP 31 HB3 0.04 0.06 0.09 -0.04 2.70 2.86 2l0aA1 ASN 32 H 0.09 -0.03 -0.24 -0.55 8.53 7.80 2l0aA1 ASN 32 HA 0.09 0.19 0.60 -0.75 4.76 4.89 2l0aA1 ASN 32 HB2 0.08 0.01 0.08 -0.04 2.88 3.00 2l0aA1 ASN 32 HB3 0.05 0.02 0.06 -0.04 2.79 2.87 2l0aA1 ASN 32 HD21 0.25 0.00 -0.30 -0.04 7.03 6.94 2l0aA1 ASN 32 HD22 0.24 -0.01 -0.09 -0.04 7.74 7.84 2l0aA1 GLU 33 H 0.15 0.20 -0.49 -0.55 8.60 7.92 2l0aA1 GLU 33 HA 0.27 0.15 0.65 -0.75 4.29 4.61 2l0aA1 GLU 33 HB2 0.21 0.08 0.06 -0.04 2.09 2.40 2l0aA1 GLU 33 HB3 0.35 0.07 0.12 -0.04 1.99 2.49 2l0aA1 GLU 33 HG2 0.22 -0.10 -0.00 -0.04 2.34 2.41 2l0aA1 GLU 33 HG3 0.27 -0.13 0.09 -0.04 2.34 2.53 2l0aA1 LEU 34 H 0.37 0.50 0.21 -0.55 8.37 8.91 2l0aA1 LEU 34 HA 0.25 0.16 0.55 -0.75 4.35 4.56 2l0aA1 LEU 34 HB2 0.46 -0.00 -0.51 -0.04 1.64 1.54 2l0aA1 LEU 34 HB3 0.68 -0.02 -0.25 -0.04 1.64 2.01 2l0aA1 LEU 34 HG 0.20 -0.09 -0.22 -0.04 1.64 1.48 2l0aA1 LEU 34 HD13 -0.03 -0.02 -0.40 -0.04 0.93 0.43 2l0aA1 LEU 34 HD23 0.24 -0.04 -0.24 -0.04 0.89 0.81 2l0aA1 THR 35 H 0.21 0.20 -0.04 -0.55 8.28 8.10 2l0aA1 THR 35 HA 0.05 0.14 0.90 -0.75 4.39 4.73 2l0aA1 THR 35 HB 0.09 0.07 0.02 -0.04 4.32 4.46 2l0aA1 THR 35 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.08 2l0aA1 PHE 36 H -0.16 0.67 0.27 -0.55 8.34 8.57 2l0aA1 PHE 36 HA 0.03 -0.00 0.31 -0.75 4.62 4.20 2l0aA1 PHE 36 HB2 0.02 -0.01 0.07 -0.04 3.15 3.18 2l0aA1 PHE 36 HB3 0.02 0.10 0.01 -0.04 3.06 3.14 2l0aA1 PHE 36 HD2 0.06 0.04 -0.53 -0.04 7.28 6.81 2l0aA1 PHE 36 HE2 0.18 -0.02 -0.17 -0.04 7.38 7.33 2l0aA1 PHE 36 HZ -0.14 -0.06 -0.14 -0.04 7.32 6.94 2l0aA1 LYS 37 H 0.16 0.10 0.08 -0.55 8.42 8.20 2l0aA1 LYS 37 HA -0.05 0.06 0.78 -0.75 4.32 4.36 2l0aA1 LYS 37 HB2 0.05 0.05 0.03 -0.04 1.87 1.95 2l0aA1 LYS 37 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 2l0aA1 LYS 37 HG2 0.01 -0.06 -0.14 -0.04 1.46 1.22 2l0aA1 LYS 37 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 2l0aA1 LYS 37 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 2l0aA1 LYS 37 HD3 -0.06 -0.02 -0.13 -0.04 1.68 1.43 2l0aA1 LYS 37 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.78 2l0aA1 LYS 37 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.91 2l0aA1 ALA 38 H -0.00 0.08 0.01 -0.55 8.40 7.95 2l0aA1 ALA 38 HA 0.04 0.11 0.06 -0.75 4.34 3.80 2l0aA1 ALA 38 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.22 2l0aA1 GLY 39 H 0.04 0.57 0.08 -0.55 8.43 8.57 2l0aA1 GLY 39 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2l0aA1 GLY 39 HA3 0.02 0.09 0.61 -0.51 4.01 4.21 2l0aA1 GLU 40 H 0.09 0.18 -0.32 -0.55 8.60 8.00 2l0aA1 GLU 40 HA 0.03 0.07 0.38 -0.75 4.29 4.02 2l0aA1 GLU 40 HB2 0.12 0.05 0.01 -0.04 2.09 2.23 2l0aA1 GLU 40 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 2l0aA1 GLU 40 HG2 0.12 0.13 -0.30 -0.04 2.34 2.25 2l0aA1 GLU 40 HG3 0.16 -0.22 0.03 -0.04 2.34 2.27 2l0aA1 ILE 41 H -0.02 0.12 0.16 -0.55 8.25 7.96 2l0aA1 ILE 41 HA -0.06 0.19 0.89 -0.75 4.18 4.45 2l0aA1 ILE 41 HB -0.03 -0.05 0.20 -0.04 1.89 1.98 2l0aA1 ILE 41 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.42 2l0aA1 ILE 41 HG13 -0.01 -0.00 -0.00 -0.04 1.21 1.16 2l0aA1 ILE 41 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.67 2l0aA1 ILE 41 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.74 2l0aA1 ILE 42 H -0.17 0.77 0.30 -0.55 8.25 8.60 2l0aA1 ILE 42 HA -0.25 0.28 0.83 -0.75 4.18 4.29 2l0aA1 ILE 42 HB -0.46 0.03 0.10 -0.04 1.89 1.52 2l0aA1 ILE 42 HG12 -1.85 -0.02 -0.19 -0.04 1.49 -0.60 2l0aA1 ILE 42 HG13 -0.76 0.00 -0.23 -0.04 1.21 0.19 2l0aA1 ILE 42 HG23 -0.49 -0.01 -0.33 -0.04 0.93 0.06 2l0aA1 ILE 42 HD13 -0.41 -0.03 -0.21 -0.04 0.88 0.19 2l0aA1 THR 43 H -0.12 0.44 0.29 -0.55 8.28 8.34 2l0aA1 THR 43 HA -0.05 0.14 0.81 -0.75 4.39 4.53 2l0aA1 THR 43 HB -0.06 -0.06 0.22 -0.04 4.32 4.39 2l0aA1 THR 43 HG23 -0.04 0.01 -0.25 -0.04 1.22 0.91 2l0aA1 VAL 44 H -0.02 0.44 0.29 -0.55 8.24 8.39 2l0aA1 VAL 44 HA 0.09 0.07 0.81 -0.75 4.13 4.35 2l0aA1 VAL 44 HB 0.30 -0.03 -0.15 -0.04 2.12 2.20 2l0aA1 VAL 44 HG13 -0.21 0.01 -0.07 -0.04 0.97 0.65 2l0aA1 VAL 44 HG23 -0.25 -0.01 -0.33 -0.04 0.95 0.32 2l0aA1 LEU 45 H 0.01 0.46 0.39 -0.55 8.37 8.69 2l0aA1 LEU 45 HA -0.05 0.03 0.34 -0.75 4.35 3.91 2l0aA1 LEU 45 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 2l0aA1 LEU 45 HB3 0.03 -0.02 0.05 -0.04 1.64 1.65 2l0aA1 LEU 45 HG 0.01 0.10 0.02 -0.04 1.64 1.72 2l0aA1 LEU 45 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2l0aA1 LEU 45 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 2l0aA1 ASP 46 H -0.07 0.28 -0.09 -0.55 8.40 7.98 2l0aA1 ASP 46 HA -0.13 0.12 0.55 -0.75 4.63 4.42 2l0aA1 ASP 46 HB2 0.00 0.13 -0.24 -0.04 2.71 2.56 2l0aA1 ASP 46 HB3 -0.00 -0.06 0.07 -0.04 2.70 2.67 2l0aA1 ASP 47 H -0.25 0.26 -0.03 -0.55 8.40 7.83 2l0aA1 ASP 47 HA -0.21 0.18 1.00 -0.75 4.63 4.84 2l0aA1 ASP 47 HB2 -1.07 0.05 -0.07 -0.04 2.71 1.58 2l0aA1 ASP 47 HB3 -1.36 -0.03 -0.08 -0.04 2.70 1.19 2l0aA1 SER 48 H 0.02 0.21 -0.02 -0.55 8.46 8.13 2l0aA1 SER 48 HA 0.00 0.10 0.52 -0.75 4.49 4.36 2l0aA1 SER 48 HB2 0.04 0.01 0.03 -0.04 3.95 4.00 2l0aA1 SER 48 HB3 0.03 -0.00 0.07 -0.04 3.93 3.98 2l0aA1 ASP 49 H 0.18 0.20 0.07 -0.55 8.40 8.30 2l0aA1 ASP 49 HA 0.13 0.30 0.87 -0.75 4.63 5.18 2l0aA1 ASP 49 HB2 0.23 -0.07 0.09 -0.04 2.71 2.91 2l0aA1 ASP 49 HB3 0.14 0.02 0.06 -0.04 2.70 2.88 2l0aA1 PRO 50 HA 0.33 0.10 0.25 -0.51 4.44 4.61 2l0aA1 PRO 50 HB2 -0.06 0.06 0.04 -0.04 2.28 2.28 2l0aA1 PRO 50 HB3 0.13 0.04 0.07 -0.04 2.02 2.22 2l0aA1 PRO 50 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2l0aA1 PRO 50 HG3 0.05 0.06 0.04 -0.04 2.03 2.15 2l0aA1 PRO 50 HD2 0.09 0.08 0.19 -0.04 3.68 4.00 2l0aA1 PRO 50 HD3 0.13 0.21 0.13 -0.04 3.65 4.07 2l0aA1 ASN 51 H 0.05 -0.06 -0.83 -0.55 8.53 7.14 2l0aA1 ASN 51 HA -0.34 0.24 0.74 -0.75 4.76 4.65 2l0aA1 ASN 51 HB2 0.15 -0.04 -0.02 -0.04 2.88 2.93 2l0aA1 ASN 51 HB3 -0.24 0.02 0.03 -0.04 2.79 2.55 2l0aA1 ASN 51 HD21 -0.14 0.03 -0.00 -0.04 7.03 6.88 2l0aA1 ASN 51 HD22 -0.05 0.00 -0.05 -0.04 7.74 7.60 2l0aA1 TRP 52 H 0.18 0.30 -0.13 -0.55 7.97 7.78 2l0aA1 TRP 52 HA -0.10 0.09 0.81 -0.75 4.62 4.67 2l0aA1 TRP 52 HB2 0.03 -0.05 0.10 -0.04 3.23 3.26 2l0aA1 TRP 52 HB3 0.01 0.01 -0.04 -0.04 3.23 3.17 2l0aA1 TRP 52 HD1 -0.01 -0.07 -0.17 -0.04 7.22 6.93 2l0aA1 TRP 52 HE1 -0.02 0.00 -0.07 -0.04 10.20 10.07 2l0aA1 TRP 52 HE3 -0.01 -0.02 -0.02 -0.04 7.59 7.49 2l0aA1 TRP 52 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 2l0aA1 TRP 52 HZ3 0.02 -0.04 -0.05 -0.04 7.13 7.02 2l0aA1 TRP 52 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 2l0aA1 TRP 53 H -0.12 0.12 -0.05 -0.55 7.97 7.38 2l0aA1 TRP 53 HA -0.13 0.20 0.97 -0.75 4.62 4.91 2l0aA1 TRP 53 HB2 -1.16 -0.00 -0.01 -0.04 3.23 2.02 2l0aA1 TRP 53 HB3 -0.52 0.02 -0.15 -0.04 3.23 2.53 2l0aA1 TRP 53 HD1 -0.10 0.18 -0.62 -0.04 7.22 6.63 2l0aA1 TRP 53 HE1 -0.07 -0.05 -0.36 -0.04 10.20 9.68 2l0aA1 TRP 53 HE3 0.09 -0.04 -0.15 -0.04 7.59 7.46 2l0aA1 TRP 53 HZ2 -0.04 0.00 -0.08 -0.04 7.44 7.28 2l0aA1 TRP 53 HZ3 0.09 -0.01 -0.16 -0.04 7.13 7.00 2l0aA1 TRP 53 HH2 -0.00 -0.00 -0.09 -0.04 7.19 7.05 2l0aA1 LYS 54 H 0.05 0.49 0.22 -0.55 8.42 8.62 2l0aA1 LYS 54 HA 0.19 0.32 0.93 -0.75 4.32 5.00 2l0aA1 LYS 54 HB2 0.09 -0.02 0.02 -0.04 1.87 1.92 2l0aA1 LYS 54 HB3 0.05 -0.03 0.24 -0.04 1.79 2.02 2l0aA1 LYS 54 HG2 0.08 -0.02 -0.22 -0.04 1.46 1.26 2l0aA1 LYS 54 HG3 0.11 0.06 -0.06 -0.04 1.46 1.53 2l0aA1 LYS 54 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 2l0aA1 LYS 54 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 2l0aA1 LYS 54 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 2l0aA1 LYS 54 HE3 0.05 -0.00 -0.08 -0.04 2.99 2.91 2l0aA1 GLY 55 H 0.34 0.72 0.34 -0.55 8.43 9.29 2l0aA1 GLY 55 HA2 0.13 0.16 1.08 -0.51 4.01 4.87 2l0aA1 GLY 55 HA3 0.28 -0.03 0.07 -0.51 4.01 3.83 2l0aA1 GLU 56 H -0.03 0.39 0.18 -0.55 8.60 8.59 2l0aA1 GLU 56 HA -0.01 0.15 1.09 -0.75 4.29 4.77 2l0aA1 GLU 56 HB2 -0.01 0.00 0.01 -0.04 2.09 2.05 2l0aA1 GLU 56 HB3 -0.06 -0.03 0.22 -0.04 1.99 2.08 2l0aA1 GLU 56 HG2 -0.13 0.04 -0.26 -0.04 2.34 1.95 2l0aA1 GLU 56 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 2l0aA1 THR 57 H -0.04 0.67 0.37 -0.55 8.28 8.73 2l0aA1 THR 57 HA -0.20 0.19 0.63 -0.75 4.39 4.26 2l0aA1 THR 57 HB -0.01 -0.11 0.24 -0.04 4.32 4.39 2l0aA1 THR 57 HG23 -0.21 0.02 -0.19 -0.04 1.22 0.80 2l0aA1 HIS 58 H -0.11 0.19 0.18 -0.55 8.41 8.12 2l0aA1 HIS 58 HA 0.02 0.17 0.62 -0.75 4.63 4.68 2l0aA1 HIS 58 HB2 0.02 -0.02 0.11 -0.04 3.26 3.33 2l0aA1 HIS 58 HB3 0.02 0.04 0.14 -0.04 3.20 3.36 2l0aA1 HIS 58 HD2 0.00 -0.00 0.06 -0.04 6.97 6.98 2l0aA1 HIS 58 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2l0aA1 GLN 59 H 0.08 -0.03 -0.25 -0.55 8.47 7.72 2l0aA1 GLN 59 HA 0.08 0.15 0.75 -0.75 4.36 4.59 2l0aA1 GLN 59 HB2 0.12 0.29 0.13 -0.04 2.15 2.64 2l0aA1 GLN 59 HB3 0.08 -0.05 0.03 -0.04 2.02 2.04 2l0aA1 GLN 59 HG2 0.08 -0.06 -0.06 -0.04 2.40 2.33 2l0aA1 GLN 59 HG3 0.07 0.04 -0.02 -0.04 2.39 2.44 2l0aA1 GLN 59 HE21 0.07 0.05 -0.06 -0.04 6.97 6.99 2l0aA1 GLN 59 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 2l0aA1 GLY 60 H 0.06 0.08 -0.13 -0.55 8.43 7.90 2l0aA1 GLY 60 HA2 0.06 0.06 0.26 -0.51 4.01 3.89 2l0aA1 GLY 60 HA3 0.08 0.10 0.55 -0.51 4.01 4.23 2l0aA1 ILE 61 H 0.07 0.22 0.20 -0.55 8.25 8.19 2l0aA1 ILE 61 HA 0.07 0.17 1.13 -0.75 4.18 4.80 2l0aA1 ILE 61 HB 0.05 -0.02 0.18 -0.04 1.89 2.05 2l0aA1 ILE 61 HG12 0.02 -0.00 0.02 -0.04 1.49 1.49 2l0aA1 ILE 61 HG13 0.01 -0.04 0.12 -0.04 1.21 1.26 2l0aA1 ILE 61 HG23 0.06 0.04 -0.08 -0.04 0.93 0.91 2l0aA1 ILE 61 HD13 0.03 -0.05 -0.14 -0.04 0.88 0.68 2l0aA1 GLY 62 H 0.15 0.47 0.23 -0.55 8.43 8.74 2l0aA1 GLY 62 HA2 0.14 0.07 0.42 -0.51 4.01 4.13 2l0aA1 GLY 62 HA3 0.18 0.17 -0.06 -0.51 4.01 3.80 2l0aA1 LEU 63 H 0.25 0.57 0.38 -0.55 8.37 9.03 2l0aA1 LEU 63 HA 0.26 0.41 1.01 -0.75 4.35 5.28 2l0aA1 LEU 63 HB2 0.36 -0.05 0.04 -0.04 1.64 1.95 2l0aA1 LEU 63 HB3 0.41 -0.07 0.04 -0.04 1.64 1.97 2l0aA1 LEU 63 HG 0.18 0.11 -0.03 -0.04 1.64 1.86 2l0aA1 LEU 63 HD13 0.18 -0.03 -0.06 -0.04 0.93 0.98 2l0aA1 LEU 63 HD23 0.19 -0.01 -0.28 -0.04 0.89 0.76 2l0aA1 PHE 64 H -0.12 0.47 0.19 -0.55 8.34 8.33 2l0aA1 PHE 64 HA 0.02 0.14 0.70 -0.75 4.62 4.73 2l0aA1 PHE 64 HB2 -0.09 -0.08 0.08 -0.04 3.15 3.02 2l0aA1 PHE 64 HB3 0.38 0.10 -0.07 -0.04 3.06 3.43 2l0aA1 PHE 64 HD2 0.01 -0.06 -0.14 -0.04 7.28 7.05 2l0aA1 PHE 64 HE2 0.17 -0.01 -0.24 -0.04 7.38 7.25 2l0aA1 PHE 64 HZ 0.31 0.02 -0.21 -0.04 7.32 7.40 2l0aA1 PRO 65 HA -0.64 0.15 0.33 -0.51 4.44 3.78 2l0aA1 PRO 65 HB2 -0.96 0.06 0.07 -0.04 2.28 1.40 2l0aA1 PRO 65 HB3 -1.69 0.07 0.23 -0.04 2.02 0.59 2l0aA1 PRO 65 HG2 -0.44 0.02 0.02 -0.04 2.03 1.60 2l0aA1 PRO 65 HG3 -0.74 0.03 0.03 -0.04 2.03 1.31 2l0aA1 PRO 65 HD2 -0.08 0.12 0.05 -0.04 3.68 3.73 2l0aA1 PRO 65 HD3 -0.02 0.08 -0.08 -0.04 3.65 3.59 2l0aA1 SER 66 H -0.41 0.03 -0.39 -0.55 8.46 7.15 2l0aA1 SER 66 HA -0.31 0.13 0.38 -0.75 4.49 3.94 2l0aA1 SER 66 HB2 -0.66 -0.05 -0.04 -0.04 3.95 3.16 2l0aA1 SER 66 HB3 -0.10 0.04 0.04 -0.04 3.93 3.87 2l0aA1 ASN 67 H -0.48 0.26 -0.36 -0.55 8.53 7.40 2l0aA1 ASN 67 HA -0.35 0.01 0.23 -0.75 4.76 3.90 2l0aA1 ASN 67 HB2 -0.32 0.16 -0.21 -0.04 2.88 2.47 2l0aA1 ASN 67 HB3 -0.40 -0.05 0.18 -0.04 2.79 2.47 2l0aA1 ASN 67 HD21 -0.40 -0.11 -0.00 -0.04 7.03 6.48 2l0aA1 ASN 67 HD22 -0.59 0.32 0.14 -0.04 7.74 7.58 2l0aA1 PHE 68 H -0.79 0.00 -0.48 -0.55 8.34 6.51 2l0aA1 PHE 68 HA 0.10 0.20 0.54 -0.75 4.62 4.70 2l0aA1 PHE 68 HB2 0.36 -0.10 0.17 -0.04 3.15 3.54 2l0aA1 PHE 68 HB3 0.12 0.08 0.01 -0.04 3.06 3.23 2l0aA1 PHE 68 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.13 2l0aA1 PHE 68 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.06 2l0aA1 PHE 68 HZ -0.21 0.07 -0.10 -0.04 7.32 7.04 2l0aA1 VAL 69 H 0.04 0.62 -0.62 -0.55 8.24 7.74 2l0aA1 VAL 69 HA 0.15 0.03 0.97 -0.75 4.13 4.53 2l0aA1 VAL 69 HB 0.13 0.09 -0.16 -0.04 2.12 2.14 2l0aA1 VAL 69 HG13 0.16 -0.06 -0.34 -0.04 0.97 0.69 2l0aA1 VAL 69 HG23 0.23 -0.02 -0.26 -0.04 0.95 0.86 2l0aA1 THR 70 H 0.08 0.74 0.31 -0.55 8.28 8.87 2l0aA1 THR 70 HA 0.07 0.20 0.78 -0.75 4.39 4.69 2l0aA1 THR 70 HB 0.02 0.06 -0.03 -0.04 4.32 4.33 2l0aA1 THR 70 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2l0aA1 ALA 71 H 0.07 0.20 0.14 -0.55 8.40 8.27 2l0aA1 ALA 71 HA 0.09 0.16 0.95 -0.75 4.34 4.80 2l0aA1 ALA 71 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 2l0aA1 ASP 72 H 0.03 0.29 0.14 -0.55 8.40 8.32 2l0aA1 ASP 72 HA 0.01 0.14 0.27 -0.75 4.63 4.30 2l0aA1 ASP 72 HB2 0.01 0.01 0.04 -0.04 2.71 2.72 2l0aA1 ASP 72 HB3 0.01 0.14 -0.01 -0.04 2.70 2.80