============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 11 1.040 26.828 2.029 12.375 -99.200 -91.000 TRP6 11 1.020 28.576 1.348 10.944 -99.200 -91.000 HIS 12 0.900 21.706 -5.594 16.721 -99.200 -91.000 PHE 24 1.000 16.592 4.604 -12.192 -99.200 -91.000 TYR 25 0.840 20.271 5.696 -15.715 -99.200 -91.000 TYR 35 0.840 23.275 13.496 -3.582 -99.200 -91.000 TYR 51 0.840 14.320 8.405 -12.267 -99.200 -91.000 PHE 58 1.000 7.230 17.152 -8.777 -99.200 -91.000 PHE 60 1.000 3.229 13.616 -9.719 -99.200 -91.000 HIS 67 0.900 -9.290 -2.095 -6.590 -99.200 -91.000 HIS 68 0.900 -17.322 -1.969 -2.122 -99.200 -91.000 HIS 69 0.900 -19.761 4.037 -6.983 -99.200 -91.000 HIS 70 0.900 -14.980 3.613 -11.607 -99.200 -91.000 HIS 71 0.900 -13.827 9.344 -3.268 -99.200 -91.000 HIS 72 0.900 -16.181 14.264 -7.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA17 MET 1 HA -0.01 -0.16 0.25 -0.75 4.52 3.85 2dsmA17 MET 1 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2dsmA17 MET 1 HB3 -0.02 0.34 0.01 -0.04 2.03 2.32 2dsmA17 MET 1 HG2 -0.02 -0.04 0.07 -0.04 2.63 2.59 2dsmA17 MET 1 HG3 -0.03 0.04 0.08 -0.04 2.56 2.60 2dsmA17 MET 1 HE3 -0.03 -0.00 0.04 -0.04 2.10 2.07 2dsmA17 VAL 2 H -0.01 0.07 0.11 -0.55 8.24 7.85 2dsmA17 VAL 2 HA -0.01 0.14 0.62 -0.75 4.13 4.13 2dsmA17 VAL 2 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 2dsmA17 VAL 2 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2dsmA17 VAL 2 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 2dsmA17 GLU 3 H -0.01 0.02 -0.05 -0.55 8.60 8.01 2dsmA17 GLU 3 HA -0.01 0.16 0.85 -0.75 4.29 4.54 2dsmA17 GLU 3 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 2dsmA17 GLU 3 HB3 -0.02 0.03 -0.09 -0.04 1.99 1.87 2dsmA17 GLU 3 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.30 2dsmA17 GLU 3 HG3 -0.01 -0.07 -0.10 -0.04 2.34 2.12 2dsmA17 ASN 4 H -0.01 0.14 0.03 -0.55 8.53 8.14 2dsmA17 ASN 4 HA -0.02 0.27 0.79 -0.75 4.76 5.04 2dsmA17 ASN 4 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.90 2dsmA17 ASN 4 HB3 -0.02 0.02 -0.05 -0.04 2.79 2.70 2dsmA17 ASN 4 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.91 2dsmA17 ASN 4 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2dsmA17 PRO 5 HA -0.03 -0.00 0.59 -0.51 4.44 4.49 2dsmA17 PRO 5 HB2 -0.06 0.11 0.14 -0.04 2.28 2.43 2dsmA17 PRO 5 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.99 2dsmA17 PRO 5 HG2 -0.06 0.05 0.11 -0.04 2.03 2.08 2dsmA17 PRO 5 HG3 -0.04 -0.00 -0.01 -0.04 2.03 1.93 2dsmA17 PRO 5 HD2 -0.04 0.11 0.19 -0.04 3.68 3.89 2dsmA17 PRO 5 HD3 -0.03 0.55 0.30 -0.04 3.65 4.42 2dsmA17 MET 6 H -0.02 0.19 0.15 -0.55 8.47 8.24 2dsmA17 MET 6 HA -0.03 0.28 0.67 -0.75 4.52 4.69 2dsmA17 MET 6 HB2 -0.01 0.01 0.12 -0.04 2.15 2.22 2dsmA17 MET 6 HB3 -0.01 0.03 -0.06 -0.04 2.03 1.94 2dsmA17 MET 6 HG2 -0.01 0.03 0.05 -0.04 2.63 2.65 2dsmA17 MET 6 HG3 -0.01 -0.04 -0.19 -0.04 2.56 2.28 2dsmA17 MET 6 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 2dsmA17 VAL 7 H -0.03 0.02 -0.30 -0.55 8.24 7.38 2dsmA17 VAL 7 HA -0.00 0.02 0.43 -0.75 4.13 3.82 2dsmA17 VAL 7 HB -0.02 0.04 0.08 -0.04 2.12 2.17 2dsmA17 VAL 7 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2dsmA17 VAL 7 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.90 2dsmA17 ILE 8 H 0.01 0.19 0.24 -0.55 8.25 8.13 2dsmA17 ILE 8 HA 0.03 0.00 0.39 -0.75 4.18 3.84 2dsmA17 ILE 8 HB 0.06 0.03 0.16 -0.04 1.89 2.10 2dsmA17 ILE 8 HG12 0.05 -0.11 -0.36 -0.04 1.49 1.03 2dsmA17 ILE 8 HG13 0.15 0.01 -0.09 -0.04 1.21 1.24 2dsmA17 ILE 8 HG23 0.09 0.01 -0.02 -0.04 0.93 0.96 2dsmA17 ILE 8 HD13 0.07 0.00 0.03 -0.04 0.88 0.94 2dsmA17 ASN 9 H -0.00 0.25 0.12 -0.55 8.53 8.34 2dsmA17 ASN 9 HA -0.04 0.14 0.54 -0.75 4.76 4.64 2dsmA17 ASN 9 HB2 0.05 -0.03 0.14 -0.04 2.88 3.01 2dsmA17 ASN 9 HB3 0.00 -0.01 0.09 -0.04 2.79 2.83 2dsmA17 ASN 9 HD21 0.04 -0.05 0.03 -0.04 7.03 7.02 2dsmA17 ASN 9 HD22 0.04 -0.03 0.07 -0.04 7.74 7.78 2dsmA17 ASN 10 H -0.10 0.20 0.17 -0.55 8.53 8.26 2dsmA17 ASN 10 HA -0.28 0.11 0.51 -0.75 4.76 4.35 2dsmA17 ASN 10 HB2 -0.59 0.20 -0.09 -0.04 2.88 2.35 2dsmA17 ASN 10 HB3 -1.63 -0.08 0.03 -0.04 2.79 1.07 2dsmA17 ASN 10 HD21 -0.48 -0.03 -0.02 -0.04 7.03 6.46 2dsmA17 ASN 10 HD22 -1.56 -0.00 -0.04 -0.04 7.74 6.10 2dsmA17 TRP 11 H -0.20 0.15 0.20 -0.55 7.97 7.57 2dsmA17 TRP 11 HA 0.04 0.19 0.88 -0.75 4.62 4.99 2dsmA17 TRP 11 HB2 0.01 0.15 0.05 -0.04 3.23 3.40 2dsmA17 TRP 11 HB3 0.02 -0.14 0.17 -0.04 3.23 3.24 2dsmA17 TRP 11 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.19 2dsmA17 TRP 11 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 2dsmA17 TRP 11 HE3 0.00 0.03 0.03 -0.04 7.59 7.61 2dsmA17 TRP 11 HZ2 0.00 -0.04 -0.00 -0.04 7.44 7.36 2dsmA17 TRP 11 HZ3 -0.00 0.13 0.02 -0.04 7.13 7.23 2dsmA17 TRP 11 HH2 0.00 0.02 0.06 -0.04 7.19 7.22 2dsmA17 HIS 12 H 0.30 0.12 0.17 -0.55 8.41 8.45 2dsmA17 HIS 12 HA 0.10 0.26 0.84 -0.75 4.63 5.08 2dsmA17 HIS 12 HB2 0.06 0.01 -0.07 -0.04 3.26 3.22 2dsmA17 HIS 12 HB3 0.06 -0.02 0.06 -0.04 3.20 3.26 2dsmA17 HIS 12 HD2 0.03 0.01 -0.01 -0.04 6.97 6.96 2dsmA17 HIS 12 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2dsmA17 ASP 13 H 0.20 -0.04 -0.00 -0.55 8.40 8.01 2dsmA17 ASP 13 HA 0.06 0.22 0.60 -0.75 4.63 4.75 2dsmA17 ASP 13 HB2 0.08 0.02 0.12 -0.04 2.71 2.90 2dsmA17 ASP 13 HB3 -0.01 -0.06 0.12 -0.04 2.70 2.71 2dsmA17 LYS 14 H -0.02 0.14 0.11 -0.55 8.42 8.09 2dsmA17 LYS 14 HA -0.03 0.26 0.66 -0.75 4.32 4.46 2dsmA17 LYS 14 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 2dsmA17 LYS 14 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 2dsmA17 LYS 14 HG2 -0.04 -0.04 0.12 -0.04 1.46 1.47 2dsmA17 LYS 14 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 2dsmA17 LYS 14 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2dsmA17 LYS 14 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2dsmA17 LYS 14 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2dsmA17 LYS 14 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2dsmA17 LEU 15 H -0.08 -0.07 -0.40 -0.55 8.37 7.27 2dsmA17 LEU 15 HA -0.18 0.02 0.47 -0.75 4.35 3.90 2dsmA17 LEU 15 HB2 -0.29 -0.05 0.04 -0.04 1.64 1.29 2dsmA17 LEU 15 HB3 -0.50 -0.01 0.03 -0.04 1.64 1.12 2dsmA17 LEU 15 HG -0.39 -0.06 -0.11 -0.04 1.64 1.04 2dsmA17 LEU 15 HD13 -0.66 0.06 0.00 -0.04 0.93 0.30 2dsmA17 LEU 15 HD23 -1.21 -0.02 -0.58 -0.04 0.89 -0.96 2dsmA17 THR 16 H -0.13 0.08 0.14 -0.55 8.28 7.83 2dsmA17 THR 16 HA -0.01 0.20 0.57 -0.75 4.39 4.40 2dsmA17 THR 16 HB -0.02 0.03 -0.02 -0.04 4.32 4.27 2dsmA17 THR 16 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 2dsmA17 GLU 17 H -0.11 -0.02 0.04 -0.55 8.60 7.96 2dsmA17 GLU 17 HA -0.00 0.21 0.51 -0.75 4.29 4.26 2dsmA17 GLU 17 HB2 -0.08 -0.06 0.20 -0.04 2.09 2.11 2dsmA17 GLU 17 HB3 -0.04 -0.02 0.13 -0.04 1.99 2.01 2dsmA17 GLU 17 HG2 -0.03 0.02 0.05 -0.04 2.34 2.33 2dsmA17 GLU 17 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 2dsmA17 THR 18 H -0.14 -0.07 0.02 -0.55 8.28 7.54 2dsmA17 THR 18 HA -0.47 0.20 0.47 -0.75 4.39 3.84 2dsmA17 THR 18 HB -0.02 -0.20 0.07 -0.04 4.32 4.13 2dsmA17 THR 18 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 2dsmA17 ASP 19 H -0.07 0.12 0.12 -0.55 8.40 8.02 2dsmA17 ASP 19 HA -0.10 0.18 0.56 -0.75 4.63 4.51 2dsmA17 ASP 19 HB2 -0.05 0.09 -0.22 -0.04 2.71 2.49 2dsmA17 ASP 19 HB3 -0.03 -0.00 0.04 -0.04 2.70 2.66 2dsmA17 VAL 20 H -0.08 -0.06 0.07 -0.55 8.24 7.63 2dsmA17 VAL 20 HA -0.06 0.16 0.62 -0.75 4.13 4.10 2dsmA17 VAL 20 HB -0.05 -0.03 0.20 -0.04 2.12 2.19 2dsmA17 VAL 20 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.81 2dsmA17 VAL 20 HG23 -0.03 -0.03 0.05 -0.04 0.95 0.90 2dsmA17 GLN 21 H -0.09 0.35 0.33 -0.55 8.47 8.52 2dsmA17 GLN 21 HA -0.07 0.15 0.83 -0.75 4.36 4.51 2dsmA17 GLN 21 HB2 -0.13 -0.01 0.00 -0.04 2.15 1.97 2dsmA17 GLN 21 HB3 -0.09 0.02 -0.02 -0.04 2.02 1.89 2dsmA17 GLN 21 HG2 -0.13 0.11 0.22 -0.04 2.40 2.57 2dsmA17 GLN 21 HG3 -0.26 -0.03 0.04 -0.04 2.39 2.10 2dsmA17 GLN 21 HE21 -0.48 0.03 -0.15 -0.04 6.97 6.33 2dsmA17 GLN 21 HE22 -0.11 -0.01 -0.09 -0.04 7.69 7.43 2dsmA17 ILE 22 H -0.06 0.26 0.19 -0.55 8.25 8.10 2dsmA17 ILE 22 HA -0.06 -0.08 0.92 -0.75 4.18 4.21 2dsmA17 ILE 22 HB -0.04 0.12 0.03 -0.04 1.89 1.95 2dsmA17 ILE 22 HG12 -0.04 -0.04 -0.21 -0.04 1.49 1.16 2dsmA17 ILE 22 HG13 -0.05 0.03 -0.31 -0.04 1.21 0.84 2dsmA17 ILE 22 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.74 2dsmA17 ILE 22 HD13 -0.04 0.03 -0.12 -0.04 0.88 0.72 2dsmA17 ASP 23 H -0.01 -0.06 0.02 -0.55 8.40 7.81 2dsmA17 ASP 23 HA 0.06 0.20 0.29 -0.75 4.63 4.43 2dsmA17 ASP 23 HB2 0.14 -0.11 0.21 -0.04 2.71 2.91 2dsmA17 ASP 23 HB3 0.05 0.06 0.02 -0.04 2.70 2.79 2dsmA17 PHE 24 H 0.22 0.05 0.31 -0.55 8.34 8.36 2dsmA17 PHE 24 HA -0.09 0.19 0.45 -0.75 4.62 4.41 2dsmA17 PHE 24 HB2 -0.04 0.10 0.09 -0.04 3.15 3.25 2dsmA17 PHE 24 HB3 -0.25 -0.11 0.14 -0.04 3.06 2.81 2dsmA17 PHE 24 HD2 -0.75 -0.03 -0.04 -0.04 7.28 6.42 2dsmA17 PHE 24 HE2 -0.38 0.02 -0.02 -0.04 7.38 6.96 2dsmA17 PHE 24 HZ -0.24 0.03 -0.01 -0.04 7.32 7.06 2dsmA17 TYR 25 H 0.16 -0.13 -0.06 -0.55 8.29 7.71 2dsmA17 TYR 25 HA -0.25 0.28 0.59 -0.75 4.56 4.43 2dsmA17 TYR 25 HB2 -0.01 -0.15 0.04 -0.04 3.06 2.90 2dsmA17 TYR 25 HB3 -0.05 0.10 0.05 -0.04 2.98 3.04 2dsmA17 TYR 25 HD2 0.02 -0.05 0.03 -0.04 7.15 7.11 2dsmA17 TYR 25 HE2 0.03 0.03 -0.00 -0.04 6.85 6.87 2dsmA17 GLY 26 H 0.00 -0.11 -0.42 -0.55 8.43 7.36 2dsmA17 GLY 26 HA2 -0.03 0.03 0.14 -0.51 4.01 3.63 2dsmA17 GLY 26 HA3 -0.04 0.23 0.41 -0.51 4.01 4.10 2dsmA17 ASP 27 H 0.02 -0.20 -0.06 -0.55 8.40 7.62 2dsmA17 ASP 27 HA 0.00 0.32 0.90 -0.75 4.63 5.09 2dsmA17 ASP 27 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 2dsmA17 ASP 27 HB3 0.02 -0.26 0.21 -0.04 2.70 2.63 2dsmA17 GLU 28 H -0.01 0.06 0.10 -0.55 8.60 8.21 2dsmA17 GLU 28 HA -0.04 0.01 0.30 -0.75 4.29 3.82 2dsmA17 GLU 28 HB2 -0.02 0.41 0.40 -0.04 2.09 2.85 2dsmA17 GLU 28 HB3 -0.02 -0.06 -0.04 -0.04 1.99 1.83 2dsmA17 GLU 28 HG2 -0.04 -0.03 -0.20 -0.04 2.34 2.04 2dsmA17 GLU 28 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.28 2dsmA17 VAL 29 H -0.08 0.67 0.32 -0.55 8.24 8.60 2dsmA17 VAL 29 HA -0.08 0.10 1.06 -0.75 4.13 4.46 2dsmA17 VAL 29 HB -0.26 0.10 -0.09 -0.04 2.12 1.82 2dsmA17 VAL 29 HG13 -0.59 0.02 -0.18 -0.04 0.97 0.18 2dsmA17 VAL 29 HG23 -0.11 -0.09 -0.26 -0.04 0.95 0.45 2dsmA17 THR 30 H -0.04 0.10 0.13 -0.55 8.28 7.93 2dsmA17 THR 30 HA -0.04 0.27 0.88 -0.75 4.39 4.74 2dsmA17 THR 30 HB -0.01 0.10 0.17 -0.04 4.32 4.54 2dsmA17 THR 30 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 2dsmA17 PRO 31 HA 0.06 0.15 0.44 -0.51 4.44 4.58 2dsmA17 PRO 31 HB2 0.03 0.05 0.08 -0.04 2.28 2.40 2dsmA17 PRO 31 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2dsmA17 PRO 31 HG2 0.01 0.04 -0.00 -0.04 2.03 2.04 2dsmA17 PRO 31 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 2dsmA17 PRO 31 HD2 -0.00 0.06 0.23 -0.04 3.68 3.92 2dsmA17 PRO 31 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2dsmA17 VAL 32 H 0.02 -0.12 -0.88 -0.55 8.24 6.71 2dsmA17 VAL 32 HA 0.03 0.23 0.77 -0.75 4.13 4.41 2dsmA17 VAL 32 HB 0.01 -0.04 -0.03 -0.04 2.12 2.03 2dsmA17 VAL 32 HG13 0.02 0.01 0.03 -0.04 0.97 0.98 2dsmA17 VAL 32 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 2dsmA17 ASP 33 H 0.04 0.33 -0.10 -0.55 8.40 8.12 2dsmA17 ASP 33 HA 0.05 0.09 0.70 -0.75 4.63 4.72 2dsmA17 ASP 33 HB2 0.00 0.02 0.25 -0.04 2.71 2.94 2dsmA17 ASP 33 HB3 0.04 -0.02 0.08 -0.04 2.70 2.75 2dsmA17 ASP 34 H 0.07 0.14 0.21 -0.55 8.40 8.27 2dsmA17 ASP 34 HA 0.12 0.17 0.59 -0.75 4.63 4.76 2dsmA17 ASP 34 HB2 0.04 0.06 0.15 -0.04 2.71 2.92 2dsmA17 ASP 34 HB3 0.04 -0.09 0.06 -0.04 2.70 2.67 2dsmA17 TYR 35 H -0.07 0.33 0.24 -0.55 8.29 8.25 2dsmA17 TYR 35 HA 0.02 -0.03 0.83 -0.75 4.56 4.63 2dsmA17 TYR 35 HB2 0.03 0.04 -0.17 -0.04 3.06 2.91 2dsmA17 TYR 35 HB3 0.02 -0.02 -0.43 -0.04 2.98 2.51 2dsmA17 TYR 35 HD2 0.01 0.11 -0.18 -0.04 7.15 7.05 2dsmA17 TYR 35 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.71 2dsmA17 VAL 36 H 0.13 0.64 0.28 -0.55 8.24 8.75 2dsmA17 VAL 36 HA -0.17 0.18 0.82 -0.75 4.13 4.21 2dsmA17 VAL 36 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 2dsmA17 VAL 36 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 2dsmA17 VAL 36 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.65 2dsmA17 ILE 37 H -0.07 0.22 0.11 -0.55 8.25 7.97 2dsmA17 ILE 37 HA 0.06 0.21 1.00 -0.75 4.18 4.70 2dsmA17 ILE 37 HB -0.02 0.02 0.08 -0.04 1.89 1.93 2dsmA17 ILE 37 HG12 0.24 -0.03 -0.28 -0.04 1.49 1.38 2dsmA17 ILE 37 HG13 0.06 -0.03 -0.16 -0.04 1.21 1.04 2dsmA17 ILE 37 HG23 0.02 -0.05 -0.41 -0.04 0.93 0.45 2dsmA17 ILE 37 HD13 0.14 0.03 -0.12 -0.04 0.88 0.89 2dsmA17 ASP 38 H -0.03 0.71 0.18 -0.55 8.40 8.72 2dsmA17 ASP 38 HA -0.21 0.23 0.83 -0.75 4.63 4.72 2dsmA17 ASP 38 HB2 -0.17 -0.00 -0.08 -0.04 2.71 2.42 2dsmA17 ASP 38 HB3 -0.31 0.03 0.12 -0.04 2.70 2.50 2dsmA17 GLY 39 H -0.16 0.37 0.01 -0.55 8.43 8.10 2dsmA17 GLY 39 HA2 -0.12 0.07 0.29 -0.51 4.01 3.74 2dsmA17 GLY 39 HA3 -0.15 0.08 0.10 -0.51 4.01 3.52 2dsmA17 GLY 40 H -0.06 0.05 -0.40 -0.55 8.43 7.48 2dsmA17 GLY 40 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.72 2dsmA17 GLY 40 HA3 -0.01 0.25 0.81 -0.51 4.01 4.55 2dsmA17 GLU 41 H -0.02 0.30 -0.50 -0.55 8.60 7.83 2dsmA17 GLU 41 HA 0.08 0.19 0.84 -0.75 4.29 4.65 2dsmA17 GLU 41 HB2 0.10 0.08 0.04 -0.04 2.09 2.26 2dsmA17 GLU 41 HB3 0.26 0.00 -0.01 -0.04 1.99 2.20 2dsmA17 GLU 41 HG2 0.11 0.04 -0.12 -0.04 2.34 2.33 2dsmA17 GLU 41 HG3 0.05 0.06 -0.15 -0.04 2.34 2.25 2dsmA17 ILE 42 H 0.10 0.24 0.11 -0.55 8.25 8.16 2dsmA17 ILE 42 HA 0.15 0.11 0.58 -0.75 4.18 4.27 2dsmA17 ILE 42 HB 0.03 0.28 0.11 -0.04 1.89 2.27 2dsmA17 ILE 42 HG12 0.12 -0.01 -0.17 -0.04 1.49 1.39 2dsmA17 ILE 42 HG13 0.05 0.03 -0.08 -0.04 1.21 1.17 2dsmA17 ILE 42 HG23 -0.02 -0.05 -0.33 -0.04 0.93 0.49 2dsmA17 ILE 42 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.71 2dsmA17 ILE 43 H 0.19 0.62 0.27 -0.55 8.25 8.78 2dsmA17 ILE 43 HA 0.18 -0.19 0.71 -0.75 4.18 4.13 2dsmA17 ILE 43 HB 0.15 0.04 0.07 -0.04 1.89 2.11 2dsmA17 ILE 43 HG12 0.42 -0.00 -0.06 -0.04 1.49 1.81 2dsmA17 ILE 43 HG13 0.28 0.14 -0.50 -0.04 1.21 1.09 2dsmA17 ILE 43 HG23 0.22 -0.01 -0.12 -0.04 0.93 0.98 2dsmA17 ILE 43 HD13 0.10 0.06 -0.05 -0.04 0.88 0.96 2dsmA17 LEU 44 H 0.13 -0.00 0.13 -0.55 8.37 8.09 2dsmA17 LEU 44 HA 0.16 0.24 0.58 -0.75 4.35 4.58 2dsmA17 LEU 44 HB2 0.07 -0.04 0.16 -0.04 1.64 1.78 2dsmA17 LEU 44 HB3 0.07 -0.16 0.13 -0.04 1.64 1.64 2dsmA17 LEU 44 HG 0.08 0.18 0.08 -0.04 1.64 1.93 2dsmA17 LEU 44 HD13 0.02 0.02 0.07 -0.04 0.93 1.00 2dsmA17 LEU 44 HD23 0.05 -0.01 0.09 -0.04 0.89 0.98 2dsmA17 ARG 45 H 0.10 0.82 0.39 -0.55 8.46 9.22 2dsmA17 ARG 45 HA 0.05 0.06 0.22 -0.75 4.34 3.91 2dsmA17 ARG 45 HB2 0.05 0.15 0.02 -0.04 1.90 2.08 2dsmA17 ARG 45 HB3 0.03 0.04 0.02 -0.04 1.80 1.84 2dsmA17 ARG 45 HG2 0.02 -0.08 -0.30 -0.04 1.67 1.27 2dsmA17 ARG 45 HG3 0.01 0.03 -0.12 -0.04 1.67 1.54 2dsmA17 ARG 45 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 2dsmA17 ARG 45 HD3 -0.01 0.05 -0.10 -0.04 3.22 3.12 2dsmA17 GLU 46 H 0.05 -0.04 -0.65 -0.55 8.60 7.41 2dsmA17 GLU 46 HA 0.02 0.25 0.79 -0.75 4.29 4.59 2dsmA17 GLU 46 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 2dsmA17 GLU 46 HB3 0.02 -0.11 0.11 -0.04 1.99 1.96 2dsmA17 GLU 46 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 2dsmA17 GLU 46 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 2dsmA17 ASN 47 H 0.05 0.07 0.04 -0.55 8.53 8.14 2dsmA17 ASN 47 HA -0.00 0.21 0.57 -0.75 4.76 4.78 2dsmA17 ASN 47 HB2 -0.04 0.03 0.17 -0.04 2.88 3.00 2dsmA17 ASN 47 HB3 -0.08 0.07 0.08 -0.04 2.79 2.82 2dsmA17 ASN 47 HD21 0.36 0.13 0.05 -0.04 7.03 7.53 2dsmA17 ASN 47 HD22 0.26 -0.23 0.09 -0.04 7.74 7.82 2dsmA17 LEU 48 H 0.07 0.27 -0.50 -0.55 8.37 7.66 2dsmA17 LEU 48 HA 0.13 -0.01 0.35 -0.75 4.35 4.07 2dsmA17 LEU 48 HB2 0.08 0.13 -0.24 -0.04 1.64 1.57 2dsmA17 LEU 48 HB3 0.05 0.10 -0.12 -0.04 1.64 1.62 2dsmA17 LEU 48 HG 0.03 -0.04 -0.24 -0.04 1.64 1.35 2dsmA17 LEU 48 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 2dsmA17 LEU 48 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 2dsmA17 GLU 49 H 0.05 0.27 -0.42 -0.55 8.60 7.95 2dsmA17 GLU 49 HA 0.03 0.08 0.26 -0.75 4.29 3.91 2dsmA17 GLU 49 HB2 0.02 0.09 0.08 -0.04 2.09 2.25 2dsmA17 GLU 49 HB3 0.03 -0.03 0.07 -0.04 1.99 2.01 2dsmA17 GLU 49 HG2 0.03 -0.00 -0.33 -0.04 2.34 2.00 2dsmA17 GLU 49 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 2dsmA17 ARG 50 H 0.07 0.22 -0.28 -0.55 8.46 7.92 2dsmA17 ARG 50 HA 0.07 0.12 0.26 -0.75 4.34 4.03 2dsmA17 ARG 50 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 2dsmA17 ARG 50 HB3 0.12 0.05 0.07 -0.04 1.80 2.00 2dsmA17 ARG 50 HG2 0.13 0.01 -0.05 -0.04 1.67 1.71 2dsmA17 ARG 50 HG3 0.09 -0.01 0.03 -0.04 1.67 1.74 2dsmA17 ARG 50 HD2 0.04 -0.01 0.01 -0.04 3.22 3.21 2dsmA17 ARG 50 HD3 0.06 0.03 -0.01 -0.04 3.22 3.26 2dsmA17 TYR 51 H 0.18 0.27 -0.26 -0.55 8.29 7.93 2dsmA17 TYR 51 HA -0.07 0.12 0.50 -0.75 4.56 4.36 2dsmA17 TYR 51 HB2 -0.03 0.02 0.12 -0.04 3.06 3.13 2dsmA17 TYR 51 HB3 -0.08 0.02 0.02 -0.04 2.98 2.91 2dsmA17 TYR 51 HD2 -0.20 -0.02 0.06 -0.04 7.15 6.95 2dsmA17 TYR 51 HE2 -0.41 0.03 -0.01 -0.04 6.85 6.42 2dsmA17 LEU 52 H 0.09 0.64 -0.02 -0.55 8.37 8.53 2dsmA17 LEU 52 HA -0.06 -0.16 0.56 -0.75 4.35 3.93 2dsmA17 LEU 52 HB2 0.02 0.14 0.01 -0.04 1.64 1.76 2dsmA17 LEU 52 HB3 -0.02 0.04 -0.00 -0.04 1.64 1.62 2dsmA17 LEU 52 HG -0.00 0.06 -0.05 -0.04 1.64 1.60 2dsmA17 LEU 52 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 2dsmA17 LEU 52 HD23 -0.13 -0.02 -0.21 -0.04 0.89 0.49 2dsmA17 ARG 53 H 0.07 0.18 -0.59 -0.55 8.46 7.56 2dsmA17 ARG 53 HA 0.04 0.08 0.54 -0.75 4.34 4.26 2dsmA17 ARG 53 HB2 0.04 0.00 0.06 -0.04 1.90 1.96 2dsmA17 ARG 53 HB3 0.07 0.08 0.19 -0.04 1.80 2.10 2dsmA17 ARG 53 HG2 0.05 0.01 -0.11 -0.04 1.67 1.59 2dsmA17 ARG 53 HG3 0.04 -0.00 0.08 -0.04 1.67 1.74 2dsmA17 ARG 53 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.11 2dsmA17 ARG 53 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.18 2dsmA17 GLU 54 H 0.10 0.08 -0.39 -0.55 8.60 7.84 2dsmA17 GLU 54 HA 0.07 0.13 0.65 -0.75 4.29 4.40 2dsmA17 GLU 54 HB2 0.14 0.06 0.13 -0.04 2.09 2.38 2dsmA17 GLU 54 HB3 0.21 -0.10 0.30 -0.04 1.99 2.37 2dsmA17 GLU 54 HG2 0.14 -0.05 0.01 -0.04 2.34 2.40 2dsmA17 GLU 54 HG3 0.10 0.01 -0.14 -0.04 2.34 2.27 2dsmA17 GLN 55 H -0.04 0.34 0.24 -0.55 8.47 8.46 2dsmA17 GLN 55 HA 0.10 0.27 0.92 -0.75 4.36 4.89 2dsmA17 GLN 55 HB2 0.00 0.24 0.17 -0.04 2.15 2.52 2dsmA17 GLN 55 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 2dsmA17 GLN 55 HG2 -0.52 0.04 0.10 -0.04 2.40 1.98 2dsmA17 GLN 55 HG3 -0.34 -0.25 -0.21 -0.04 2.39 1.55 2dsmA17 GLN 55 HE21 -0.56 -0.12 -0.31 -0.04 6.97 5.94 2dsmA17 GLN 55 HE22 -0.35 0.04 -0.13 -0.04 7.69 7.21 2dsmA17 LEU 56 H -0.06 0.21 0.12 -0.55 8.37 8.10 2dsmA17 LEU 56 HA -0.04 0.08 0.43 -0.75 4.35 4.07 2dsmA17 LEU 56 HB2 0.12 0.12 -0.28 -0.04 1.64 1.56 2dsmA17 LEU 56 HB3 0.33 0.16 -0.03 -0.04 1.64 2.06 2dsmA17 LEU 56 HG 0.13 -0.08 0.21 -0.04 1.64 1.87 2dsmA17 LEU 56 HD13 0.04 -0.02 0.04 -0.04 0.93 0.96 2dsmA17 LEU 56 HD23 0.25 -0.01 0.00 -0.04 0.89 1.09 2dsmA17 GLY 57 H -0.27 0.06 -0.25 -0.55 8.43 7.42 2dsmA17 GLY 57 HA2 -0.36 -0.12 0.28 -0.51 4.01 3.30 2dsmA17 GLY 57 HA3 -0.62 0.23 0.66 -0.51 4.01 3.77 2dsmA17 PHE 58 H -0.22 0.32 -0.45 -0.55 8.34 7.45 2dsmA17 PHE 58 HA -0.32 0.13 0.86 -0.75 4.62 4.53 2dsmA17 PHE 58 HB2 -0.93 0.07 0.00 -0.04 3.15 2.26 2dsmA17 PHE 58 HB3 -1.03 -0.02 -0.11 -0.04 3.06 1.86 2dsmA17 PHE 58 HD2 -0.10 0.09 -0.05 -0.04 7.28 7.17 2dsmA17 PHE 58 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 2dsmA17 PHE 58 HZ -0.00 -0.04 0.00 -0.04 7.32 7.24 2dsmA17 GLU 59 H -0.17 0.17 0.09 -0.55 8.60 8.14 2dsmA17 GLU 59 HA -0.07 0.18 0.93 -0.75 4.29 4.57 2dsmA17 GLU 59 HB2 -0.08 -0.01 0.21 -0.04 2.09 2.17 2dsmA17 GLU 59 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.94 2dsmA17 GLU 59 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.22 2dsmA17 GLU 59 HG3 -0.11 -0.05 0.02 -0.04 2.34 2.16 2dsmA17 PHE 60 H 0.11 0.26 -0.04 -0.55 8.34 8.11 2dsmA17 PHE 60 HA 0.01 0.07 0.50 -0.75 4.62 4.45 2dsmA17 PHE 60 HB2 0.00 0.03 0.17 -0.04 3.15 3.31 2dsmA17 PHE 60 HB3 -0.01 -0.03 -0.00 -0.04 3.06 2.97 2dsmA17 PHE 60 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.22 2dsmA17 PHE 60 HE2 -0.11 0.08 -0.00 -0.04 7.38 7.30 2dsmA17 PHE 60 HZ -0.54 0.02 -0.03 -0.04 7.32 6.74 2dsmA17 LYS 61 H 0.07 0.26 0.12 -0.55 8.42 8.31 2dsmA17 LYS 61 HA 0.07 0.21 0.95 -0.75 4.32 4.80 2dsmA17 LYS 61 HB2 0.03 0.00 0.18 -0.04 1.87 2.03 2dsmA17 LYS 61 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 2dsmA17 LYS 61 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 2dsmA17 LYS 61 HG3 0.04 0.05 -0.06 -0.04 1.46 1.45 2dsmA17 LYS 61 HD2 0.03 -0.12 -0.77 -0.04 1.69 0.79 2dsmA17 LYS 61 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 2dsmA17 LYS 61 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.88 2dsmA17 LYS 61 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2dsmA17 ASN 62 H 0.08 0.24 -0.14 -0.55 8.53 8.16 2dsmA17 ASN 62 HA 0.05 0.11 0.61 -0.75 4.76 4.78 2dsmA17 ASN 62 HB2 0.03 0.03 0.01 -0.04 2.88 2.90 2dsmA17 ASN 62 HB3 0.02 0.01 -0.07 -0.04 2.79 2.71 2dsmA17 ASN 62 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.90 2dsmA17 ASN 62 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 2dsmA17 ALA 63 H 0.03 0.15 0.09 -0.55 8.40 8.12 2dsmA17 ALA 63 HA 0.04 0.15 0.47 -0.75 4.34 4.24 2dsmA17 ALA 63 HB3 0.03 0.01 0.15 -0.04 1.41 1.57 2dsmA17 GLN 64 H 0.05 0.55 0.14 -0.55 8.47 8.66 2dsmA17 GLN 64 HA 0.06 0.02 0.66 -0.75 4.36 4.35 2dsmA17 GLN 64 HB2 0.04 0.02 0.03 -0.04 2.15 2.20 2dsmA17 GLN 64 HB3 0.06 0.05 0.18 -0.04 2.02 2.28 2dsmA17 GLN 64 HG2 0.05 0.02 -0.03 -0.04 2.40 2.40 2dsmA17 GLN 64 HG3 0.07 -0.00 -0.20 -0.04 2.39 2.22 2dsmA17 GLN 64 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 2dsmA17 GLN 64 HE22 0.06 -0.02 -0.06 -0.04 7.69 7.63 2dsmA17 LEU 65 H 0.10 0.26 0.09 -0.55 8.37 8.28 2dsmA17 LEU 65 HA 0.11 0.12 0.41 -0.75 4.35 4.24 2dsmA17 LEU 65 HB2 0.14 -0.11 0.29 -0.04 1.64 1.92 2dsmA17 LEU 65 HB3 0.11 0.04 0.19 -0.04 1.64 1.94 2dsmA17 LEU 65 HG 0.09 0.03 0.05 -0.04 1.64 1.77 2dsmA17 LEU 65 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.96 2dsmA17 LEU 65 HD23 0.15 0.01 0.08 -0.04 0.89 1.09 2dsmA17 GLU 66 H 0.10 0.04 0.10 -0.55 8.60 8.29 2dsmA17 GLU 66 HA -0.10 -0.05 0.20 -0.75 4.29 3.58 2dsmA17 GLU 66 HB2 0.05 0.27 -0.10 -0.04 2.09 2.27 2dsmA17 GLU 66 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 2dsmA17 GLU 66 HG2 0.10 -0.11 -0.39 -0.04 2.34 1.90 2dsmA17 GLU 66 HG3 0.08 0.05 -0.11 -0.04 2.34 2.32 2dsmA17 HIS 67 H 0.10 0.04 -0.58 -0.55 8.41 7.43 2dsmA17 HIS 67 HA -0.03 0.16 0.83 -0.75 4.63 4.84 2dsmA17 HIS 67 HB2 0.03 -0.02 -0.03 -0.04 3.26 3.20 2dsmA17 HIS 67 HB3 0.03 -0.02 -0.07 -0.04 3.20 3.09 2dsmA17 HIS 67 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.87 2dsmA17 HIS 67 HE1 0.01 -0.02 -0.00 -0.04 7.75 7.70 2dsmA17 HIS 68 H 0.05 0.19 0.03 -0.55 8.41 8.13 2dsmA17 HIS 68 HA 0.02 0.02 0.38 -0.75 4.63 4.29 2dsmA17 HIS 68 HB2 0.05 -0.05 -0.27 -0.04 3.26 2.95 2dsmA17 HIS 68 HB3 0.04 0.12 0.23 -0.04 3.20 3.55 2dsmA17 HIS 68 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 2dsmA17 HIS 68 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 2dsmA17 HIS 69 H 0.11 0.85 -0.15 -0.55 8.41 8.68 2dsmA17 HIS 69 HA -0.08 0.03 0.33 -0.75 4.63 4.16 2dsmA17 HIS 69 HB2 -0.03 0.09 -0.21 -0.04 3.26 3.07 2dsmA17 HIS 69 HB3 -0.07 -0.00 -0.10 -0.04 3.20 2.99 2dsmA17 HIS 69 HD2 0.02 0.02 0.08 -0.04 6.97 7.04 2dsmA17 HIS 69 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 2dsmA17 HIS 70 H -0.61 0.15 0.04 -0.55 8.41 7.45 2dsmA17 HIS 70 HA -0.02 -0.04 0.64 -0.75 4.63 4.46 2dsmA17 HIS 70 HB2 -0.23 0.06 0.03 -0.04 3.26 3.09 2dsmA17 HIS 70 HB3 -0.06 -0.06 0.02 -0.04 3.20 3.05 2dsmA17 HIS 70 HD2 -0.17 0.03 -0.00 -0.04 6.97 6.79 2dsmA17 HIS 70 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.70 2dsmA17 HIS 71 H 0.22 0.01 0.19 -0.55 8.41 8.28 2dsmA17 HIS 71 HA 0.13 0.17 0.38 -0.75 4.63 4.56 2dsmA17 HIS 71 HB2 0.08 -0.01 0.18 -0.04 3.26 3.47 2dsmA17 HIS 71 HB3 0.10 -0.06 0.19 -0.04 3.20 3.38 2dsmA17 HIS 71 HD2 0.09 0.02 -0.24 -0.04 6.97 6.79 2dsmA17 HIS 71 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 2dsmA17 HIS 72 H 0.22 0.01 0.00 -0.55 8.41 8.09 2dsmA17 HIS 72 HA 0.09 0.21 0.43 -0.75 4.63 4.61 2dsmA17 HIS 72 HB2 0.17 0.15 -0.33 -0.04 3.26 3.22 2dsmA17 HIS 72 HB3 -0.02 -0.03 -0.06 -0.04 3.20 3.05 2dsmA17 HIS 72 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.89 2dsmA17 HIS 72 HE1 0.02 0.00 0.01 -0.04 7.75 7.74