============================================================================= 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 31.104 -15.269 -6.820 -99.200 -91.000 TRP6 11 1.020 31.201 -17.247 -5.538 -99.200 -91.000 HIS 12 0.900 40.186 -11.141 -8.184 -99.200 -91.000 PHE 24 1.000 16.294 5.013 -12.976 -99.200 -91.000 TYR 25 0.840 20.270 7.705 -15.842 -99.200 -91.000 TYR 35 0.840 22.358 12.709 -3.560 -99.200 -91.000 TYR 51 0.840 14.850 9.935 -13.204 -99.200 -91.000 PHE 58 1.000 7.968 17.089 -8.932 -99.200 -91.000 PHE 60 1.000 3.250 14.503 -8.845 -99.200 -91.000 HIS 67 0.900 -11.180 6.134 -0.936 -99.200 -91.000 HIS 68 0.900 -17.487 1.981 -4.911 -99.200 -91.000 HIS 69 0.900 -16.180 10.208 -4.872 -99.200 -91.000 HIS 70 0.900 -22.542 6.272 1.106 -99.200 -91.000 HIS 71 0.900 -22.481 3.782 -7.455 -99.200 -91.000 HIS 72 0.900 -28.907 5.402 -2.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA1 MET 1 HA -0.01 -0.09 0.24 -0.75 4.52 3.90 2dsmA1 MET 1 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2dsmA1 MET 1 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.04 2dsmA1 MET 1 HG2 -0.01 0.04 -0.26 -0.04 2.63 2.36 2dsmA1 MET 1 HG3 -0.01 -0.00 -0.00 -0.04 2.56 2.50 2dsmA1 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2dsmA1 VAL 2 H -0.02 0.10 0.12 -0.55 8.24 7.90 2dsmA1 VAL 2 HA -0.02 0.21 0.92 -0.75 4.13 4.49 2dsmA1 VAL 2 HB -0.03 -0.00 0.16 -0.04 2.12 2.20 2dsmA1 VAL 2 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2dsmA1 VAL 2 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.79 2dsmA1 GLU 3 H -0.02 0.18 0.19 -0.55 8.60 8.40 2dsmA1 GLU 3 HA -0.02 0.22 0.92 -0.75 4.29 4.65 2dsmA1 GLU 3 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 2dsmA1 GLU 3 HB3 -0.01 0.05 -0.10 -0.04 1.99 1.88 2dsmA1 GLU 3 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 2dsmA1 GLU 3 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 2dsmA1 ASN 4 H -0.02 0.21 0.03 -0.55 8.53 8.20 2dsmA1 ASN 4 HA -0.03 0.15 0.68 -0.75 4.76 4.80 2dsmA1 ASN 4 HB2 -0.03 0.21 0.04 -0.04 2.88 3.06 2dsmA1 ASN 4 HB3 -0.03 0.07 0.01 -0.04 2.79 2.80 2dsmA1 ASN 4 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.98 2dsmA1 ASN 4 HD22 -0.01 -0.00 0.17 -0.04 7.74 7.86 2dsmA1 PRO 5 HA -0.01 0.06 0.41 -0.51 4.44 4.38 2dsmA1 PRO 5 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 2dsmA1 PRO 5 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2dsmA1 PRO 5 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2dsmA1 PRO 5 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2dsmA1 PRO 5 HD2 -0.03 0.16 0.22 -0.04 3.68 3.99 2dsmA1 PRO 5 HD3 -0.02 0.12 0.05 -0.04 3.65 3.75 2dsmA1 MET 6 H -0.02 0.16 -0.18 -0.55 8.47 7.88 2dsmA1 MET 6 HA -0.01 0.19 0.58 -0.75 4.52 4.52 2dsmA1 MET 6 HB2 -0.01 0.01 0.00 -0.04 2.15 2.11 2dsmA1 MET 6 HB3 -0.01 0.06 -0.12 -0.04 2.03 1.92 2dsmA1 MET 6 HG2 -0.02 -0.06 -0.07 -0.04 2.63 2.43 2dsmA1 MET 6 HG3 -0.02 -0.01 -0.35 -0.04 2.56 2.14 2dsmA1 MET 6 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 2dsmA1 VAL 7 H -0.01 0.16 0.04 -0.55 8.24 7.88 2dsmA1 VAL 7 HA -0.01 0.11 0.57 -0.75 4.13 4.04 2dsmA1 VAL 7 HB -0.01 -0.02 0.20 -0.04 2.12 2.25 2dsmA1 VAL 7 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 2dsmA1 VAL 7 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 2dsmA1 ILE 8 H -0.03 0.29 0.24 -0.55 8.25 8.20 2dsmA1 ILE 8 HA -0.02 0.14 0.75 -0.75 4.18 4.29 2dsmA1 ILE 8 HB -0.05 0.02 -0.02 -0.04 1.89 1.79 2dsmA1 ILE 8 HG12 -0.05 0.10 0.13 -0.04 1.49 1.63 2dsmA1 ILE 8 HG13 -0.07 -0.05 -0.16 -0.04 1.21 0.89 2dsmA1 ILE 8 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.75 2dsmA1 ILE 8 HD13 -0.08 0.00 -0.03 -0.04 0.88 0.73 2dsmA1 ASN 9 H -0.03 0.14 0.09 -0.55 8.53 8.19 2dsmA1 ASN 9 HA -0.00 0.12 0.73 -0.75 4.76 4.85 2dsmA1 ASN 9 HB2 -0.00 0.00 0.07 -0.04 2.88 2.91 2dsmA1 ASN 9 HB3 -0.00 -0.03 0.19 -0.04 2.79 2.90 2dsmA1 ASN 9 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 2dsmA1 ASN 9 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2dsmA1 ASN 10 H -0.02 0.21 0.12 -0.55 8.53 8.30 2dsmA1 ASN 10 HA -0.29 0.18 0.76 -0.75 4.76 4.65 2dsmA1 ASN 10 HB2 -0.07 0.03 0.05 -0.04 2.88 2.84 2dsmA1 ASN 10 HB3 -0.28 -0.12 0.14 -0.04 2.79 2.50 2dsmA1 ASN 10 HD21 -0.44 -0.03 0.03 -0.04 7.03 6.54 2dsmA1 ASN 10 HD22 -0.22 0.03 -0.03 -0.04 7.74 7.48 2dsmA1 TRP 11 H -0.45 0.13 0.10 -0.55 7.97 7.20 2dsmA1 TRP 11 HA 0.03 0.11 0.28 -0.75 4.62 4.29 2dsmA1 TRP 11 HB2 0.02 -0.00 -0.01 -0.04 3.23 3.19 2dsmA1 TRP 11 HB3 0.02 0.02 -0.10 -0.04 3.23 3.13 2dsmA1 TRP 11 HD1 0.01 0.04 -0.05 -0.04 7.22 7.18 2dsmA1 TRP 11 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 2dsmA1 TRP 11 HE3 -0.00 0.02 -0.01 -0.04 7.59 7.56 2dsmA1 TRP 11 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 2dsmA1 TRP 11 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 2dsmA1 TRP 11 HH2 -0.00 0.01 0.00 -0.04 7.19 7.15 2dsmA1 HIS 12 H 0.18 -0.00 -0.22 -0.55 8.41 7.82 2dsmA1 HIS 12 HA 0.07 -0.01 0.30 -0.75 4.63 4.24 2dsmA1 HIS 12 HB2 0.05 0.07 -0.29 -0.04 3.26 3.05 2dsmA1 HIS 12 HB3 0.06 -0.04 0.34 -0.04 3.20 3.52 2dsmA1 HIS 12 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.91 2dsmA1 HIS 12 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2dsmA1 ASP 13 H 0.26 0.45 0.34 -0.55 8.40 8.91 2dsmA1 ASP 13 HA 0.12 0.08 0.68 -0.75 4.63 4.75 2dsmA1 ASP 13 HB2 0.14 -0.01 0.05 -0.04 2.71 2.84 2dsmA1 ASP 13 HB3 0.09 -0.01 -0.00 -0.04 2.70 2.73 2dsmA1 LYS 14 H 0.05 0.23 0.11 -0.55 8.42 8.24 2dsmA1 LYS 14 HA 0.03 0.14 0.82 -0.75 4.32 4.55 2dsmA1 LYS 14 HB2 0.05 0.12 -0.20 -0.04 1.87 1.80 2dsmA1 LYS 14 HB3 -0.03 -0.05 -0.04 -0.04 1.79 1.63 2dsmA1 LYS 14 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 2dsmA1 LYS 14 HG3 -0.00 0.01 0.10 -0.04 1.46 1.53 2dsmA1 LYS 14 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2dsmA1 LYS 14 HD3 0.01 0.03 -0.02 -0.04 1.68 1.65 2dsmA1 LYS 14 HE2 -0.18 -0.03 -0.08 -0.04 2.99 2.66 2dsmA1 LYS 14 HE3 -0.14 -0.01 -0.09 -0.04 2.99 2.70 2dsmA1 LEU 15 H -0.00 0.22 0.17 -0.55 8.37 8.21 2dsmA1 LEU 15 HA -0.02 0.19 0.87 -0.75 4.35 4.64 2dsmA1 LEU 15 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 2dsmA1 LEU 15 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 2dsmA1 LEU 15 HG -0.01 0.01 -0.34 -0.04 1.64 1.25 2dsmA1 LEU 15 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 2dsmA1 LEU 15 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2dsmA1 THR 16 H -0.02 0.15 0.13 -0.55 8.28 7.99 2dsmA1 THR 16 HA -0.03 0.16 0.85 -0.75 4.39 4.61 2dsmA1 THR 16 HB -0.03 0.12 -0.06 -0.04 4.32 4.32 2dsmA1 THR 16 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.10 2dsmA1 GLU 17 H -0.02 0.16 0.13 -0.55 8.60 8.32 2dsmA1 GLU 17 HA -0.02 0.00 0.51 -0.75 4.29 4.03 2dsmA1 GLU 17 HB2 -0.02 0.08 0.04 -0.04 2.09 2.15 2dsmA1 GLU 17 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.92 2dsmA1 GLU 17 HG2 -0.02 0.06 0.02 -0.04 2.34 2.35 2dsmA1 GLU 17 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2dsmA1 THR 18 H -0.01 0.11 0.21 -0.55 8.28 8.03 2dsmA1 THR 18 HA -0.01 0.14 0.46 -0.75 4.39 4.22 2dsmA1 THR 18 HB -0.01 -0.17 0.19 -0.04 4.32 4.28 2dsmA1 THR 18 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2dsmA1 ASP 19 H -0.01 0.03 0.05 -0.55 8.40 7.91 2dsmA1 ASP 19 HA -0.01 0.26 0.57 -0.75 4.63 4.69 2dsmA1 ASP 19 HB2 -0.01 0.05 -0.19 -0.04 2.71 2.52 2dsmA1 ASP 19 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.63 2dsmA1 VAL 20 H -0.02 -0.01 -0.11 -0.55 8.24 7.55 2dsmA1 VAL 20 HA -0.04 0.09 0.52 -0.75 4.13 3.95 2dsmA1 VAL 20 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 2dsmA1 VAL 20 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.78 2dsmA1 VAL 20 HG23 -0.02 -0.04 0.05 -0.04 0.95 0.90 2dsmA1 GLN 21 H -0.08 0.22 0.25 -0.55 8.47 8.32 2dsmA1 GLN 21 HA -0.06 0.15 0.69 -0.75 4.36 4.38 2dsmA1 GLN 21 HB2 -0.14 0.00 -0.00 -0.04 2.15 1.97 2dsmA1 GLN 21 HB3 -0.09 0.08 0.03 -0.04 2.02 2.00 2dsmA1 GLN 21 HG2 -0.17 0.12 0.17 -0.04 2.40 2.48 2dsmA1 GLN 21 HG3 -0.32 -0.16 -0.13 -0.04 2.39 1.73 2dsmA1 GLN 21 HE21 -0.24 0.07 -0.14 -0.04 6.97 6.62 2dsmA1 GLN 21 HE22 -0.12 -0.01 -0.09 -0.04 7.69 7.44 2dsmA1 ILE 22 H -0.06 0.26 0.16 -0.55 8.25 8.06 2dsmA1 ILE 22 HA -0.07 -0.08 0.88 -0.75 4.18 4.16 2dsmA1 ILE 22 HB -0.04 0.08 0.01 -0.04 1.89 1.90 2dsmA1 ILE 22 HG12 -0.04 -0.03 -0.19 -0.04 1.49 1.19 2dsmA1 ILE 22 HG13 -0.04 0.04 -0.22 -0.04 1.21 0.95 2dsmA1 ILE 22 HG23 -0.03 0.06 -0.23 -0.04 0.93 0.70 2dsmA1 ILE 22 HD13 -0.03 0.03 -0.09 -0.04 0.88 0.75 2dsmA1 ASP 23 H -0.03 -0.03 -0.00 -0.55 8.40 7.79 2dsmA1 ASP 23 HA 0.00 0.23 0.38 -0.75 4.63 4.49 2dsmA1 ASP 23 HB2 0.10 -0.13 0.15 -0.04 2.71 2.79 2dsmA1 ASP 23 HB3 0.02 0.07 -0.01 -0.04 2.70 2.73 2dsmA1 PHE 24 H 0.13 0.52 0.41 -0.55 8.34 8.85 2dsmA1 PHE 24 HA -0.10 0.13 0.39 -0.75 4.62 4.28 2dsmA1 PHE 24 HB2 -0.29 0.05 0.15 -0.04 3.15 3.02 2dsmA1 PHE 24 HB3 -0.30 -0.11 0.16 -0.04 3.06 2.77 2dsmA1 PHE 24 HD2 -0.54 -0.04 -0.04 -0.04 7.28 6.62 2dsmA1 PHE 24 HE2 -0.11 0.02 -0.02 -0.04 7.38 7.23 2dsmA1 PHE 24 HZ -0.02 0.03 -0.01 -0.04 7.32 7.29 2dsmA1 TYR 25 H 0.29 -0.11 -0.23 -0.55 8.29 7.69 2dsmA1 TYR 25 HA -0.11 0.21 0.36 -0.75 4.56 4.27 2dsmA1 TYR 25 HB2 0.03 -0.17 0.03 -0.04 3.06 2.91 2dsmA1 TYR 25 HB3 0.02 0.11 0.05 -0.04 2.98 3.11 2dsmA1 TYR 25 HD2 0.10 -0.06 0.05 -0.04 7.15 7.19 2dsmA1 TYR 25 HE2 0.16 0.02 -0.01 -0.04 6.85 6.98 2dsmA1 GLY 26 H 0.02 0.09 -0.48 -0.55 8.43 7.51 2dsmA1 GLY 26 HA2 -0.03 0.06 0.18 -0.51 4.01 3.71 2dsmA1 GLY 26 HA3 -0.03 0.20 0.47 -0.51 4.01 4.14 2dsmA1 ASP 27 H 0.03 -0.19 -0.10 -0.55 8.40 7.59 2dsmA1 ASP 27 HA 0.01 0.32 0.88 -0.75 4.63 5.08 2dsmA1 ASP 27 HB2 0.02 0.02 0.01 -0.04 2.71 2.73 2dsmA1 ASP 27 HB3 0.01 -0.28 0.20 -0.04 2.70 2.59 2dsmA1 GLU 28 H -0.01 0.06 0.07 -0.55 8.60 8.18 2dsmA1 GLU 28 HA -0.04 0.06 0.38 -0.75 4.29 3.93 2dsmA1 GLU 28 HB2 -0.02 0.32 -0.11 -0.04 2.09 2.24 2dsmA1 GLU 28 HB3 -0.02 -0.06 -0.05 -0.04 1.99 1.82 2dsmA1 GLU 28 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.05 2dsmA1 GLU 28 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2dsmA1 VAL 29 H -0.08 0.63 0.26 -0.55 8.24 8.51 2dsmA1 VAL 29 HA -0.07 0.08 0.96 -0.75 4.13 4.35 2dsmA1 VAL 29 HB -0.28 0.14 -0.03 -0.04 2.12 1.91 2dsmA1 VAL 29 HG13 -0.52 0.02 -0.21 -0.04 0.97 0.21 2dsmA1 VAL 29 HG23 -0.14 -0.09 -0.26 -0.04 0.95 0.42 2dsmA1 THR 30 H -0.03 0.13 0.08 -0.55 8.28 7.91 2dsmA1 THR 30 HA -0.03 0.21 0.68 -0.75 4.39 4.49 2dsmA1 THR 30 HB -0.01 0.04 0.10 -0.04 4.32 4.41 2dsmA1 THR 30 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 2dsmA1 PRO 31 HA 0.04 0.14 0.46 -0.51 4.44 4.56 2dsmA1 PRO 31 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 2dsmA1 PRO 31 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2dsmA1 PRO 31 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 2dsmA1 PRO 31 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 2dsmA1 PRO 31 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2dsmA1 PRO 31 HD3 -0.01 0.17 0.19 -0.04 3.65 3.95 2dsmA1 VAL 32 H 0.01 -0.01 -0.62 -0.55 8.24 7.08 2dsmA1 VAL 32 HA 0.02 0.25 0.81 -0.75 4.13 4.46 2dsmA1 VAL 32 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 2dsmA1 VAL 32 HG13 0.01 0.01 0.09 -0.04 0.97 1.04 2dsmA1 VAL 32 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2dsmA1 ASP 33 H 0.05 0.43 -0.35 -0.55 8.40 7.98 2dsmA1 ASP 33 HA 0.04 0.16 0.92 -0.75 4.63 4.99 2dsmA1 ASP 33 HB2 0.01 -0.08 -0.05 -0.04 2.71 2.55 2dsmA1 ASP 33 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 2dsmA1 ASP 34 H 0.06 0.13 0.16 -0.55 8.40 8.20 2dsmA1 ASP 34 HA 0.08 0.20 0.77 -0.75 4.63 4.92 2dsmA1 ASP 34 HB2 0.03 -0.08 0.16 -0.04 2.71 2.78 2dsmA1 ASP 34 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2dsmA1 TYR 35 H 0.03 0.33 0.24 -0.55 8.29 8.33 2dsmA1 TYR 35 HA 0.01 -0.02 0.88 -0.75 4.56 4.68 2dsmA1 TYR 35 HB2 0.01 0.09 -0.09 -0.04 3.06 3.02 2dsmA1 TYR 35 HB3 0.01 -0.04 -0.29 -0.04 2.98 2.61 2dsmA1 TYR 35 HD2 0.00 0.02 -0.19 -0.04 7.15 6.94 2dsmA1 TYR 35 HE2 -0.00 0.04 -0.12 -0.04 6.85 6.72 2dsmA1 VAL 36 H 0.13 0.71 0.30 -0.55 8.24 8.84 2dsmA1 VAL 36 HA -0.21 0.18 0.84 -0.75 4.13 4.19 2dsmA1 VAL 36 HB 0.03 -0.05 0.01 -0.04 2.12 2.07 2dsmA1 VAL 36 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2dsmA1 VAL 36 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.66 2dsmA1 ILE 37 H -0.09 0.22 0.09 -0.55 8.25 7.92 2dsmA1 ILE 37 HA 0.07 0.29 1.01 -0.75 4.18 4.79 2dsmA1 ILE 37 HB -0.00 0.01 0.06 -0.04 1.89 1.92 2dsmA1 ILE 37 HG12 0.23 -0.03 -0.25 -0.04 1.49 1.40 2dsmA1 ILE 37 HG13 0.12 -0.06 -0.17 -0.04 1.21 1.06 2dsmA1 ILE 37 HG23 0.04 0.00 -0.51 -0.04 0.93 0.42 2dsmA1 ILE 37 HD13 0.15 0.03 -0.14 -0.04 0.88 0.88 2dsmA1 ASP 38 H 0.04 0.57 0.16 -0.55 8.40 8.61 2dsmA1 ASP 38 HA 0.11 0.16 0.71 -0.75 4.63 4.85 2dsmA1 ASP 38 HB2 0.18 0.03 0.01 -0.04 2.71 2.89 2dsmA1 ASP 38 HB3 0.20 0.02 0.19 -0.04 2.70 3.07 2dsmA1 GLY 39 H 0.03 0.42 0.04 -0.55 8.43 8.38 2dsmA1 GLY 39 HA2 0.00 0.06 0.38 -0.51 4.01 3.94 2dsmA1 GLY 39 HA3 0.04 0.09 0.13 -0.51 4.01 3.76 2dsmA1 GLY 40 H 0.04 0.08 -0.97 -0.55 8.43 7.03 2dsmA1 GLY 40 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 2dsmA1 GLY 40 HA3 0.02 0.11 0.19 -0.51 4.01 3.83 2dsmA1 GLU 41 H 0.03 0.22 0.02 -0.55 8.60 8.32 2dsmA1 GLU 41 HA 0.04 0.21 0.79 -0.75 4.29 4.58 2dsmA1 GLU 41 HB2 0.03 0.08 0.06 -0.04 2.09 2.22 2dsmA1 GLU 41 HB3 -0.06 -0.01 0.08 -0.04 1.99 1.95 2dsmA1 GLU 41 HG2 -0.05 0.03 0.02 -0.04 2.34 2.31 2dsmA1 GLU 41 HG3 -0.07 0.01 -0.10 -0.04 2.34 2.14 2dsmA1 ILE 42 H 0.04 0.23 0.16 -0.55 8.25 8.13 2dsmA1 ILE 42 HA 0.14 0.13 0.62 -0.75 4.18 4.31 2dsmA1 ILE 42 HB 0.00 0.13 0.13 -0.04 1.89 2.12 2dsmA1 ILE 42 HG12 0.15 0.00 -0.15 -0.04 1.49 1.45 2dsmA1 ILE 42 HG13 0.06 0.04 -0.11 -0.04 1.21 1.15 2dsmA1 ILE 42 HG23 -0.08 -0.05 -0.36 -0.04 0.93 0.39 2dsmA1 ILE 42 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.74 2dsmA1 ILE 43 H 0.14 0.66 0.27 -0.55 8.25 8.77 2dsmA1 ILE 43 HA 0.07 -0.10 0.95 -0.75 4.18 4.35 2dsmA1 ILE 43 HB 0.02 0.07 0.09 -0.04 1.89 2.03 2dsmA1 ILE 43 HG12 -0.82 0.03 -0.06 -0.04 1.49 0.61 2dsmA1 ILE 43 HG13 -0.44 0.04 -0.29 -0.04 1.21 0.49 2dsmA1 ILE 43 HG23 0.13 0.04 -0.14 -0.04 0.93 0.92 2dsmA1 ILE 43 HD13 -0.15 0.03 -0.12 -0.04 0.88 0.59 2dsmA1 LEU 44 H 0.10 0.04 0.14 -0.55 8.37 8.10 2dsmA1 LEU 44 HA 0.12 0.20 0.62 -0.75 4.35 4.53 2dsmA1 LEU 44 HB2 0.04 -0.05 0.15 -0.04 1.64 1.74 2dsmA1 LEU 44 HB3 0.02 -0.13 0.15 -0.04 1.64 1.64 2dsmA1 LEU 44 HG 0.04 0.11 0.08 -0.04 1.64 1.83 2dsmA1 LEU 44 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 2dsmA1 LEU 44 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 2dsmA1 ARG 45 H 0.09 0.66 0.44 -0.55 8.46 9.09 2dsmA1 ARG 45 HA 0.05 0.05 0.25 -0.75 4.34 3.93 2dsmA1 ARG 45 HB2 0.04 0.25 0.20 -0.04 1.90 2.35 2dsmA1 ARG 45 HB3 0.02 0.02 -0.00 -0.04 1.80 1.80 2dsmA1 ARG 45 HG2 0.03 -0.07 -0.29 -0.04 1.67 1.31 2dsmA1 ARG 45 HG3 0.02 0.01 -0.11 -0.04 1.67 1.55 2dsmA1 ARG 45 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.13 2dsmA1 ARG 45 HD3 0.01 0.05 -0.07 -0.04 3.22 3.17 2dsmA1 GLU 46 H 0.02 -0.00 -0.53 -0.55 8.60 7.54 2dsmA1 GLU 46 HA -0.00 0.20 0.53 -0.75 4.29 4.26 2dsmA1 GLU 46 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 2dsmA1 GLU 46 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.94 2dsmA1 GLU 46 HG2 -0.04 0.00 -0.17 -0.04 2.34 2.09 2dsmA1 GLU 46 HG3 -0.02 0.04 0.06 -0.04 2.34 2.39 2dsmA1 ASN 47 H -0.04 0.13 -0.04 -0.55 8.53 8.04 2dsmA1 ASN 47 HA -0.18 0.19 0.59 -0.75 4.76 4.61 2dsmA1 ASN 47 HB2 -0.13 -0.08 0.11 -0.04 2.88 2.74 2dsmA1 ASN 47 HB3 -0.97 0.04 0.15 -0.04 2.79 1.96 2dsmA1 ASN 47 HD21 -0.03 -0.17 0.05 -0.04 7.03 6.83 2dsmA1 ASN 47 HD22 -0.08 0.10 -0.01 -0.04 7.74 7.71 2dsmA1 LEU 48 H 0.02 0.21 -0.64 -0.55 8.37 7.41 2dsmA1 LEU 48 HA 0.13 -0.01 0.23 -0.75 4.35 3.95 2dsmA1 LEU 48 HB2 0.06 0.02 -0.16 -0.04 1.64 1.52 2dsmA1 LEU 48 HB3 0.05 0.19 0.02 -0.04 1.64 1.85 2dsmA1 LEU 48 HG 0.09 -0.01 -0.20 -0.04 1.64 1.47 2dsmA1 LEU 48 HD13 0.10 -0.01 -0.06 -0.04 0.93 0.92 2dsmA1 LEU 48 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2dsmA1 GLU 49 H 0.03 0.28 -0.24 -0.55 8.60 8.12 2dsmA1 GLU 49 HA 0.05 0.07 0.30 -0.75 4.29 3.95 2dsmA1 GLU 49 HB2 0.02 0.05 0.10 -0.04 2.09 2.23 2dsmA1 GLU 49 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 2dsmA1 GLU 49 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2dsmA1 GLU 49 HG3 0.02 0.02 -0.14 -0.04 2.34 2.20 2dsmA1 ARG 50 H 0.03 0.14 -0.34 -0.55 8.46 7.74 2dsmA1 ARG 50 HA 0.05 0.10 0.39 -0.75 4.34 4.12 2dsmA1 ARG 50 HB2 0.00 -0.01 0.10 -0.04 1.90 1.96 2dsmA1 ARG 50 HB3 0.06 0.10 0.14 -0.04 1.80 2.06 2dsmA1 ARG 50 HG2 0.15 -0.01 -0.01 -0.04 1.67 1.76 2dsmA1 ARG 50 HG3 0.16 0.00 -0.14 -0.04 1.67 1.66 2dsmA1 ARG 50 HD2 0.03 -0.01 0.01 -0.04 3.22 3.22 2dsmA1 ARG 50 HD3 0.08 0.02 -0.01 -0.04 3.22 3.27 2dsmA1 TYR 51 H 0.25 0.40 -0.12 -0.55 8.29 8.27 2dsmA1 TYR 51 HA 0.09 0.07 0.33 -0.75 4.56 4.31 2dsmA1 TYR 51 HB2 0.33 0.02 0.10 -0.04 3.06 3.47 2dsmA1 TYR 51 HB3 0.10 0.05 0.11 -0.04 2.98 3.20 2dsmA1 TYR 51 HD2 -0.10 0.02 -0.06 -0.04 7.15 6.97 2dsmA1 TYR 51 HE2 -0.75 0.03 0.01 -0.04 6.85 6.10 2dsmA1 LEU 52 H 0.15 0.74 -0.11 -0.55 8.37 8.60 2dsmA1 LEU 52 HA 0.02 -0.19 0.52 -0.75 4.35 3.94 2dsmA1 LEU 52 HB2 0.06 0.12 0.08 -0.04 1.64 1.85 2dsmA1 LEU 52 HB3 0.05 0.02 0.01 -0.04 1.64 1.67 2dsmA1 LEU 52 HG 0.13 0.23 -0.02 -0.04 1.64 1.93 2dsmA1 LEU 52 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 2dsmA1 LEU 52 HD23 0.14 -0.04 -0.02 -0.04 0.89 0.94 2dsmA1 ARG 53 H 0.02 0.39 -0.26 -0.55 8.46 8.06 2dsmA1 ARG 53 HA -0.02 0.06 0.35 -0.75 4.34 3.99 2dsmA1 ARG 53 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 2dsmA1 ARG 53 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2dsmA1 ARG 53 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2dsmA1 ARG 53 HG3 0.02 0.18 0.10 -0.04 1.67 1.93 2dsmA1 ARG 53 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.10 2dsmA1 ARG 53 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2dsmA1 GLU 54 H -0.07 0.12 -0.53 -0.55 8.60 7.57 2dsmA1 GLU 54 HA -0.08 0.10 0.72 -0.75 4.29 4.28 2dsmA1 GLU 54 HB2 -0.26 -0.01 0.21 -0.04 2.09 1.99 2dsmA1 GLU 54 HB3 -0.17 -0.04 0.01 -0.04 1.99 1.75 2dsmA1 GLU 54 HG2 0.01 0.24 0.01 -0.04 2.34 2.55 2dsmA1 GLU 54 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.19 2dsmA1 GLN 55 H -0.36 0.66 0.15 -0.55 8.47 8.38 2dsmA1 GLN 55 HA -0.20 0.22 0.78 -0.75 4.36 4.41 2dsmA1 GLN 55 HB2 -0.49 0.01 0.04 -0.04 2.15 1.66 2dsmA1 GLN 55 HB3 -0.61 -0.09 0.23 -0.04 2.02 1.50 2dsmA1 GLN 55 HG2 -0.19 -0.58 -0.04 -0.04 2.40 1.54 2dsmA1 GLN 55 HG3 -0.17 0.12 -0.01 -0.04 2.39 2.28 2dsmA1 GLN 55 HE21 0.05 -0.22 0.02 -0.04 6.97 6.77 2dsmA1 GLN 55 HE22 0.06 0.04 0.01 -0.04 7.69 7.76 2dsmA1 LEU 56 H -0.17 0.07 0.22 -0.55 8.37 7.95 2dsmA1 LEU 56 HA -0.01 -0.14 0.34 -0.75 4.35 3.79 2dsmA1 LEU 56 HB2 -0.04 0.57 0.07 -0.04 1.64 2.19 2dsmA1 LEU 56 HB3 -0.08 0.10 0.29 -0.04 1.64 1.91 2dsmA1 LEU 56 HG 0.08 -0.13 0.08 -0.04 1.64 1.63 2dsmA1 LEU 56 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 2dsmA1 LEU 56 HD23 0.12 -0.02 0.06 -0.04 0.89 1.01 2dsmA1 GLY 57 H -0.21 -0.04 -0.16 -0.55 8.43 7.47 2dsmA1 GLY 57 HA2 -0.66 0.26 0.74 -0.51 4.01 3.84 2dsmA1 GLY 57 HA3 -0.23 0.07 0.10 -0.51 4.01 3.44 2dsmA1 PHE 58 H -0.11 -0.11 -0.08 -0.55 8.34 7.48 2dsmA1 PHE 58 HA -0.10 -0.13 -0.06 -0.75 4.62 3.57 2dsmA1 PHE 58 HB2 -0.65 0.18 -0.07 -0.04 3.15 2.56 2dsmA1 PHE 58 HB3 -0.24 -0.06 0.08 -0.04 3.06 2.80 2dsmA1 PHE 58 HD2 -0.40 -0.04 -0.14 -0.04 7.28 6.66 2dsmA1 PHE 58 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 2dsmA1 PHE 58 HZ 0.04 0.02 -0.04 -0.04 7.32 7.29 2dsmA1 GLU 59 H -0.04 0.11 0.13 -0.55 8.60 8.26 2dsmA1 GLU 59 HA -0.02 0.23 0.95 -0.75 4.29 4.70 2dsmA1 GLU 59 HB2 0.01 -0.09 -0.10 -0.04 2.09 1.87 2dsmA1 GLU 59 HB3 -0.02 0.04 0.22 -0.04 1.99 2.19 2dsmA1 GLU 59 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 2dsmA1 GLU 59 HG3 0.02 -0.02 -0.25 -0.04 2.34 2.05 2dsmA1 PHE 60 H 0.06 0.26 -0.04 -0.55 8.34 8.07 2dsmA1 PHE 60 HA 0.05 0.10 0.86 -0.75 4.62 4.88 2dsmA1 PHE 60 HB2 -0.01 0.02 0.14 -0.04 3.15 3.26 2dsmA1 PHE 60 HB3 0.01 -0.00 -0.01 -0.04 3.06 3.02 2dsmA1 PHE 60 HD2 -0.02 0.02 0.04 -0.04 7.28 7.29 2dsmA1 PHE 60 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.24 2dsmA1 PHE 60 HZ 0.24 -0.03 -0.04 -0.04 7.32 7.45 2dsmA1 LYS 61 H 0.17 0.20 0.19 -0.55 8.42 8.43 2dsmA1 LYS 61 HA 0.08 0.19 0.90 -0.75 4.32 4.73 2dsmA1 LYS 61 HB2 0.06 -0.01 0.03 -0.04 1.87 1.92 2dsmA1 LYS 61 HB3 0.05 0.05 0.09 -0.04 1.79 1.94 2dsmA1 LYS 61 HG2 0.06 -0.04 -0.37 -0.04 1.46 1.06 2dsmA1 LYS 61 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 2dsmA1 LYS 61 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2dsmA1 LYS 61 HD3 0.05 0.07 -0.06 -0.04 1.68 1.70 2dsmA1 LYS 61 HE2 0.04 -0.02 -0.14 -0.04 2.99 2.82 2dsmA1 LYS 61 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 2dsmA1 ASN 62 H 0.04 0.26 0.17 -0.55 8.53 8.45 2dsmA1 ASN 62 HA 0.03 0.19 0.53 -0.75 4.76 4.75 2dsmA1 ASN 62 HB2 0.01 0.03 0.00 -0.04 2.88 2.88 2dsmA1 ASN 62 HB3 -0.01 -0.18 0.19 -0.04 2.79 2.75 2dsmA1 ASN 62 HD21 0.02 -0.03 -0.34 -0.04 7.03 6.64 2dsmA1 ASN 62 HD22 -0.01 0.04 -0.19 -0.04 7.74 7.54 2dsmA1 ALA 63 H -0.01 0.19 0.16 -0.55 8.40 8.19 2dsmA1 ALA 63 HA 0.03 0.19 0.61 -0.75 4.34 4.41 2dsmA1 ALA 63 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 2dsmA1 GLN 64 H -0.02 0.05 -0.24 -0.55 8.47 7.72 2dsmA1 GLN 64 HA -0.01 0.05 0.26 -0.75 4.36 3.91 2dsmA1 GLN 64 HB2 0.01 0.01 -0.26 -0.04 2.15 1.88 2dsmA1 GLN 64 HB3 0.01 0.18 0.19 -0.04 2.02 2.36 2dsmA1 GLN 64 HG2 0.01 0.03 -0.11 -0.04 2.40 2.28 2dsmA1 GLN 64 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 2dsmA1 GLN 64 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 2dsmA1 GLN 64 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2dsmA1 LEU 65 H 0.00 0.77 -0.60 -0.55 8.37 8.00 2dsmA1 LEU 65 HA 0.00 0.11 0.39 -0.75 4.35 4.09 2dsmA1 LEU 65 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 2dsmA1 LEU 65 HB3 0.03 -0.16 -0.07 -0.04 1.64 1.40 2dsmA1 LEU 65 HG 0.03 -0.00 -0.03 -0.04 1.64 1.59 2dsmA1 LEU 65 HD13 0.01 -0.00 -0.29 -0.04 0.93 0.61 2dsmA1 LEU 65 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2dsmA1 GLU 66 H -0.08 -0.10 -0.41 -0.55 8.60 7.47 2dsmA1 GLU 66 HA -0.24 -0.05 0.25 -0.75 4.29 3.50 2dsmA1 GLU 66 HB2 -0.05 0.00 -0.23 -0.04 2.09 1.77 2dsmA1 GLU 66 HB3 -0.02 0.19 0.25 -0.04 1.99 2.37 2dsmA1 GLU 66 HG2 -0.10 -0.06 -0.02 -0.04 2.34 2.13 2dsmA1 GLU 66 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.27 2dsmA1 HIS 67 H -0.48 0.00 -0.03 -0.55 8.41 7.35 2dsmA1 HIS 67 HA -0.15 0.13 0.53 -0.75 4.63 4.39 2dsmA1 HIS 67 HB2 -0.12 0.09 -0.06 -0.04 3.26 3.13 2dsmA1 HIS 67 HB3 -0.09 0.02 0.04 -0.04 3.20 3.13 2dsmA1 HIS 67 HD2 -0.12 -0.00 0.02 -0.04 6.97 6.83 2dsmA1 HIS 67 HE1 -0.04 0.01 0.05 -0.04 7.75 7.72 2dsmA1 HIS 68 H -0.36 0.17 0.05 -0.55 8.41 7.73 2dsmA1 HIS 68 HA 0.10 0.08 0.17 -0.75 4.63 4.22 2dsmA1 HIS 68 HB2 0.19 -0.04 0.08 -0.04 3.26 3.45 2dsmA1 HIS 68 HB3 0.09 0.09 0.07 -0.04 3.20 3.41 2dsmA1 HIS 68 HD2 0.03 0.06 0.05 -0.04 6.97 7.06 2dsmA1 HIS 68 HE1 -0.02 0.03 -0.05 -0.04 7.75 7.67 2dsmA1 HIS 69 H -0.02 0.68 0.32 -0.55 8.41 8.84 2dsmA1 HIS 69 HA 0.17 0.05 0.35 -0.75 4.63 4.44 2dsmA1 HIS 69 HB2 0.15 -0.06 -0.12 -0.04 3.26 3.19 2dsmA1 HIS 69 HB3 0.13 0.02 0.09 -0.04 3.20 3.39 2dsmA1 HIS 69 HD2 0.06 0.01 0.02 -0.04 6.97 7.01 2dsmA1 HIS 69 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2dsmA1 HIS 70 H 0.37 -0.16 0.27 -0.55 8.41 8.35 2dsmA1 HIS 70 HA 0.18 0.18 0.65 -0.75 4.63 4.88 2dsmA1 HIS 70 HB2 0.11 0.05 -0.21 -0.04 3.26 3.17 2dsmA1 HIS 70 HB3 0.09 -0.07 -0.06 -0.04 3.20 3.12 2dsmA1 HIS 70 HD2 0.06 0.05 0.10 -0.04 6.97 7.14 2dsmA1 HIS 70 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 2dsmA1 HIS 71 H 0.24 -0.11 0.15 -0.55 8.41 8.14 2dsmA1 HIS 71 HA 0.05 0.00 0.39 -0.75 4.63 4.32 2dsmA1 HIS 71 HB2 0.01 0.06 -0.23 -0.04 3.26 3.06 2dsmA1 HIS 71 HB3 -0.02 0.16 0.18 -0.04 3.20 3.48 2dsmA1 HIS 71 HD2 -0.02 0.01 -0.16 -0.04 6.97 6.76 2dsmA1 HIS 71 HE1 -0.08 -0.01 0.00 -0.04 7.75 7.63 2dsmA1 HIS 72 H 0.05 0.73 -0.20 -0.55 8.41 8.45 2dsmA1 HIS 72 HA 0.03 0.20 0.55 -0.75 4.63 4.67 2dsmA1 HIS 72 HB2 0.07 0.04 -0.09 -0.04 3.26 3.25 2dsmA1 HIS 72 HB3 -0.01 0.04 0.05 -0.04 3.20 3.24 2dsmA1 HIS 72 HD2 0.01 0.00 0.02 -0.04 6.97 6.96 2dsmA1 HIS 72 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73