============================================================================= 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 20.687 -1.686 17.442 -99.200 -91.000 TRP6 11 1.020 20.912 0.560 18.121 -99.200 -91.000 HIS 12 0.900 27.059 -9.235 15.377 -99.200 -91.000 PHE 24 1.000 17.437 5.596 -13.944 -99.200 -91.000 TYR 25 0.840 24.633 6.835 -17.163 -99.200 -91.000 TYR 35 0.840 22.958 12.530 -3.895 -99.200 -91.000 TYR 51 0.840 14.820 9.946 -12.786 -99.200 -91.000 PHE 58 1.000 9.279 15.903 -8.023 -99.200 -91.000 PHE 60 1.000 3.190 13.855 -9.184 -99.200 -91.000 HIS 67 0.900 -17.385 1.915 -4.015 -99.200 -91.000 HIS 68 0.900 -14.208 -1.144 -11.128 -99.200 -91.000 HIS 69 0.900 -22.504 -1.716 -5.164 -99.200 -91.000 HIS 70 0.900 -20.921 3.592 -10.286 -99.200 -91.000 HIS 71 0.900 -25.798 -4.864 -13.709 -99.200 -91.000 HIS 72 0.900 -26.029 -1.483 -17.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA18 MET 1 HA -0.00 -0.00 0.13 -0.75 4.52 3.89 2dsmA18 MET 1 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 2dsmA18 MET 1 HB3 -0.00 0.02 -0.03 -0.04 2.03 1.98 2dsmA18 MET 1 HG2 -0.00 0.01 0.02 -0.04 2.63 2.61 2dsmA18 MET 1 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.52 2dsmA18 MET 1 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 2dsmA18 VAL 2 H 0.00 0.18 0.05 -0.55 8.24 7.93 2dsmA18 VAL 2 HA 0.00 0.17 0.57 -0.75 4.13 4.12 2dsmA18 VAL 2 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 2dsmA18 VAL 2 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 2dsmA18 VAL 2 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2dsmA18 GLU 3 H 0.00 0.09 0.03 -0.55 8.60 8.18 2dsmA18 GLU 3 HA 0.01 0.12 0.40 -0.75 4.29 4.07 2dsmA18 GLU 3 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 2dsmA18 GLU 3 HB3 0.01 0.02 0.20 -0.04 1.99 2.17 2dsmA18 GLU 3 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 2dsmA18 GLU 3 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 2dsmA18 ASN 4 H 0.00 0.29 -0.97 -0.55 8.53 7.30 2dsmA18 ASN 4 HA 0.00 0.06 0.26 -0.75 4.76 4.33 2dsmA18 ASN 4 HB2 0.01 -0.03 -0.10 -0.04 2.88 2.71 2dsmA18 ASN 4 HB3 0.01 0.25 0.07 -0.04 2.79 3.08 2dsmA18 ASN 4 HD21 0.01 -0.01 -0.25 -0.04 7.03 6.74 2dsmA18 ASN 4 HD22 0.01 -0.05 -0.13 -0.04 7.74 7.53 2dsmA18 PRO 5 HA -0.00 0.05 0.40 -0.51 4.44 4.38 2dsmA18 PRO 5 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.15 2dsmA18 PRO 5 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2dsmA18 PRO 5 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 2dsmA18 PRO 5 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2dsmA18 PRO 5 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 2dsmA18 PRO 5 HD3 -0.00 0.19 0.06 -0.04 3.65 3.85 2dsmA18 MET 6 H -0.01 0.18 0.11 -0.55 8.47 8.20 2dsmA18 MET 6 HA -0.00 0.08 0.66 -0.75 4.52 4.50 2dsmA18 MET 6 HB2 -0.01 -0.01 0.20 -0.04 2.15 2.28 2dsmA18 MET 6 HB3 -0.01 0.00 0.03 -0.04 2.03 2.01 2dsmA18 MET 6 HG2 0.00 0.17 0.05 -0.04 2.63 2.81 2dsmA18 MET 6 HG3 0.01 -0.03 0.03 -0.04 2.56 2.53 2dsmA18 MET 6 HE3 0.02 0.08 0.05 -0.04 2.10 2.21 2dsmA18 VAL 7 H -0.01 0.26 0.15 -0.55 8.24 8.09 2dsmA18 VAL 7 HA -0.03 0.23 0.81 -0.75 4.13 4.38 2dsmA18 VAL 7 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 2dsmA18 VAL 7 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.74 2dsmA18 VAL 7 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 2dsmA18 ILE 8 H -0.02 0.06 0.03 -0.55 8.25 7.78 2dsmA18 ILE 8 HA -0.03 0.09 0.68 -0.75 4.18 4.17 2dsmA18 ILE 8 HB 0.04 0.06 0.21 -0.04 1.89 2.16 2dsmA18 ILE 8 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.49 2dsmA18 ILE 8 HG13 -0.00 -0.04 0.08 -0.04 1.21 1.21 2dsmA18 ILE 8 HG23 0.09 -0.02 -0.05 -0.04 0.93 0.92 2dsmA18 ILE 8 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 2dsmA18 ASN 9 H -0.10 0.30 0.18 -0.55 8.53 8.35 2dsmA18 ASN 9 HA -0.34 0.22 0.73 -0.75 4.76 4.61 2dsmA18 ASN 9 HB2 -0.14 0.07 -0.06 -0.04 2.88 2.70 2dsmA18 ASN 9 HB3 -0.17 -0.00 0.05 -0.04 2.79 2.62 2dsmA18 ASN 9 HD21 -0.12 0.02 -0.02 -0.04 7.03 6.87 2dsmA18 ASN 9 HD22 -0.14 -0.01 -0.01 -0.04 7.74 7.54 2dsmA18 ASN 10 H -0.13 0.02 0.10 -0.55 8.53 7.97 2dsmA18 ASN 10 HA -0.18 0.12 0.37 -0.75 4.76 4.31 2dsmA18 ASN 10 HB2 -0.04 -0.03 0.11 -0.04 2.88 2.88 2dsmA18 ASN 10 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 2dsmA18 ASN 10 HD21 0.05 -0.00 0.01 -0.04 7.03 7.04 2dsmA18 ASN 10 HD22 0.05 -0.03 -0.04 -0.04 7.74 7.68 2dsmA18 TRP 11 H -0.12 -0.10 -0.86 -0.55 7.97 6.34 2dsmA18 TRP 11 HA 0.04 -0.09 0.26 -0.75 4.62 4.07 2dsmA18 TRP 11 HB2 0.01 0.31 0.23 -0.04 3.23 3.73 2dsmA18 TRP 11 HB3 0.01 0.07 0.02 -0.04 3.23 3.28 2dsmA18 TRP 11 HD1 0.02 -0.09 0.00 -0.04 7.22 7.11 2dsmA18 TRP 11 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 2dsmA18 TRP 11 HE3 0.00 0.06 -0.04 -0.04 7.59 7.57 2dsmA18 TRP 11 HZ2 0.00 -0.03 -0.00 -0.04 7.44 7.37 2dsmA18 TRP 11 HZ3 0.00 -0.03 -0.00 -0.04 7.13 7.05 2dsmA18 TRP 11 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.11 2dsmA18 HIS 12 H 0.28 0.04 0.10 -0.55 8.41 8.29 2dsmA18 HIS 12 HA 0.09 0.28 0.85 -0.75 4.63 5.10 2dsmA18 HIS 12 HB2 0.06 -0.05 -0.03 -0.04 3.26 3.20 2dsmA18 HIS 12 HB3 0.06 -0.01 -0.02 -0.04 3.20 3.19 2dsmA18 HIS 12 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.92 2dsmA18 HIS 12 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 2dsmA18 ASP 13 H 0.21 -0.12 0.07 -0.55 8.40 8.01 2dsmA18 ASP 13 HA 0.07 0.10 0.66 -0.75 4.63 4.70 2dsmA18 ASP 13 HB2 0.10 -0.02 0.10 -0.04 2.71 2.85 2dsmA18 ASP 13 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 2dsmA18 LYS 14 H -0.01 0.08 0.14 -0.55 8.42 8.08 2dsmA18 LYS 14 HA -0.05 0.12 0.29 -0.75 4.32 3.92 2dsmA18 LYS 14 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 2dsmA18 LYS 14 HB3 -0.04 0.05 -0.04 -0.04 1.79 1.72 2dsmA18 LYS 14 HG2 -0.04 0.07 -0.02 -0.04 1.46 1.43 2dsmA18 LYS 14 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 2dsmA18 LYS 14 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2dsmA18 LYS 14 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2dsmA18 LYS 14 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2dsmA18 LYS 14 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2dsmA18 LEU 15 H -0.08 0.19 0.12 -0.55 8.37 8.06 2dsmA18 LEU 15 HA -0.18 0.12 0.54 -0.75 4.35 4.07 2dsmA18 LEU 15 HB2 -0.10 0.01 0.21 -0.04 1.64 1.71 2dsmA18 LEU 15 HB3 -0.17 -0.02 0.21 -0.04 1.64 1.62 2dsmA18 LEU 15 HG -0.26 -0.01 0.05 -0.04 1.64 1.39 2dsmA18 LEU 15 HD13 -0.63 -0.00 -0.10 -0.04 0.93 0.17 2dsmA18 LEU 15 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 2dsmA18 THR 16 H -0.07 0.40 -0.54 -0.55 8.28 7.51 2dsmA18 THR 16 HA -0.05 0.05 0.24 -0.75 4.39 3.88 2dsmA18 THR 16 HB -0.04 -0.11 0.11 -0.04 4.32 4.24 2dsmA18 THR 16 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 2dsmA18 GLU 17 H -0.04 0.18 0.04 -0.55 8.60 8.23 2dsmA18 GLU 17 HA -0.03 0.19 0.59 -0.75 4.29 4.29 2dsmA18 GLU 17 HB2 -0.03 0.07 0.12 -0.04 2.09 2.21 2dsmA18 GLU 17 HB3 -0.03 0.01 0.23 -0.04 1.99 2.16 2dsmA18 GLU 17 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.27 2dsmA18 GLU 17 HG3 -0.03 -0.08 -0.02 -0.04 2.34 2.18 2dsmA18 THR 18 H -0.04 0.27 -0.90 -0.55 8.28 7.06 2dsmA18 THR 18 HA -0.03 0.13 0.32 -0.75 4.39 4.05 2dsmA18 THR 18 HB -0.02 -0.01 0.24 -0.04 4.32 4.49 2dsmA18 THR 18 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 2dsmA18 ASP 19 H -0.02 0.27 0.37 -0.55 8.40 8.48 2dsmA18 ASP 19 HA -0.01 0.14 0.54 -0.75 4.63 4.55 2dsmA18 ASP 19 HB2 -0.00 0.03 -0.28 -0.04 2.71 2.42 2dsmA18 ASP 19 HB3 0.00 -0.02 0.01 -0.04 2.70 2.66 2dsmA18 VAL 20 H -0.03 0.41 0.13 -0.55 8.24 8.21 2dsmA18 VAL 20 HA -0.04 0.13 0.76 -0.75 4.13 4.23 2dsmA18 VAL 20 HB -0.03 0.01 0.29 -0.04 2.12 2.35 2dsmA18 VAL 20 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.89 2dsmA18 VAL 20 HG23 -0.02 -0.00 0.13 -0.04 0.95 1.02 2dsmA18 GLN 21 H -0.09 0.33 0.27 -0.55 8.47 8.43 2dsmA18 GLN 21 HA -0.06 0.20 0.91 -0.75 4.36 4.66 2dsmA18 GLN 21 HB2 -0.11 0.03 -0.01 -0.04 2.15 2.02 2dsmA18 GLN 21 HB3 -0.06 0.04 -0.11 -0.04 2.02 1.85 2dsmA18 GLN 21 HG2 -0.08 -0.01 -0.14 -0.04 2.40 2.12 2dsmA18 GLN 21 HG3 -0.07 0.17 -0.24 -0.04 2.39 2.21 2dsmA18 GLN 21 HE21 -0.51 0.02 -0.22 -0.04 6.97 6.21 2dsmA18 GLN 21 HE22 -1.21 -0.12 -0.24 -0.04 7.69 6.07 2dsmA18 ILE 22 H -0.07 0.24 0.17 -0.55 8.25 8.05 2dsmA18 ILE 22 HA -0.08 -0.05 0.97 -0.75 4.18 4.26 2dsmA18 ILE 22 HB -0.04 0.11 0.02 -0.04 1.89 1.94 2dsmA18 ILE 22 HG12 -0.04 -0.01 -0.18 -0.04 1.49 1.21 2dsmA18 ILE 22 HG13 -0.04 -0.01 -0.19 -0.04 1.21 0.93 2dsmA18 ILE 22 HG23 -0.02 0.01 -0.20 -0.04 0.93 0.67 2dsmA18 ILE 22 HD13 -0.03 0.04 -0.11 -0.04 0.88 0.74 2dsmA18 ASP 23 H -0.04 -0.06 0.05 -0.55 8.40 7.80 2dsmA18 ASP 23 HA -0.03 0.24 0.36 -0.75 4.63 4.45 2dsmA18 ASP 23 HB2 0.03 -0.32 0.21 -0.04 2.71 2.59 2dsmA18 ASP 23 HB3 -0.04 0.11 0.04 -0.04 2.70 2.77 2dsmA18 PHE 24 H 0.18 -0.06 0.36 -0.55 8.34 8.26 2dsmA18 PHE 24 HA 0.02 0.21 0.52 -0.75 4.62 4.61 2dsmA18 PHE 24 HB2 -0.08 0.08 0.17 -0.04 3.15 3.28 2dsmA18 PHE 24 HB3 0.10 -0.09 0.12 -0.04 3.06 3.14 2dsmA18 PHE 24 HD2 0.12 -0.03 -0.04 -0.04 7.28 7.29 2dsmA18 PHE 24 HE2 0.15 0.02 -0.00 -0.04 7.38 7.51 2dsmA18 PHE 24 HZ 0.11 0.03 0.00 -0.04 7.32 7.43 2dsmA18 TYR 25 H 0.26 -0.18 -0.06 -0.55 8.29 7.77 2dsmA18 TYR 25 HA 0.02 0.21 0.49 -0.75 4.56 4.52 2dsmA18 TYR 25 HB2 0.05 -0.18 0.12 -0.04 3.06 3.02 2dsmA18 TYR 25 HB3 0.01 0.04 -0.12 -0.04 2.98 2.87 2dsmA18 TYR 25 HD2 0.10 -0.03 -0.06 -0.04 7.15 7.12 2dsmA18 TYR 25 HE2 0.07 0.03 -0.01 -0.04 6.85 6.90 2dsmA18 GLY 26 H 0.08 -0.23 -0.19 -0.55 8.43 7.55 2dsmA18 GLY 26 HA2 -0.02 0.06 0.14 -0.51 4.01 3.68 2dsmA18 GLY 26 HA3 -0.04 0.29 0.73 -0.51 4.01 4.48 2dsmA18 ASP 27 H 0.04 -0.23 0.00 -0.55 8.40 7.66 2dsmA18 ASP 27 HA 0.02 0.33 0.94 -0.75 4.63 5.16 2dsmA18 ASP 27 HB2 0.06 0.05 0.01 -0.04 2.71 2.80 2dsmA18 ASP 27 HB3 0.03 -0.22 0.20 -0.04 2.70 2.67 2dsmA18 GLU 28 H -0.01 0.09 0.10 -0.55 8.60 8.24 2dsmA18 GLU 28 HA -0.04 0.04 0.40 -0.75 4.29 3.93 2dsmA18 GLU 28 HB2 -0.02 0.30 0.05 -0.04 2.09 2.38 2dsmA18 GLU 28 HB3 -0.02 -0.06 -0.06 -0.04 1.99 1.80 2dsmA18 GLU 28 HG2 -0.04 0.07 -0.20 -0.04 2.34 2.13 2dsmA18 GLU 28 HG3 -0.03 0.03 0.00 -0.04 2.34 2.30 2dsmA18 VAL 29 H -0.09 0.68 0.42 -0.55 8.24 8.70 2dsmA18 VAL 29 HA -0.07 0.11 1.05 -0.75 4.13 4.46 2dsmA18 VAL 29 HB -0.34 0.13 -0.05 -0.04 2.12 1.82 2dsmA18 VAL 29 HG13 -0.39 0.02 -0.11 -0.04 0.97 0.44 2dsmA18 VAL 29 HG23 -0.16 -0.08 -0.14 -0.04 0.95 0.52 2dsmA18 THR 30 H -0.03 0.12 0.24 -0.55 8.28 8.06 2dsmA18 THR 30 HA -0.03 0.31 0.97 -0.75 4.39 4.89 2dsmA18 THR 30 HB -0.00 0.07 0.12 -0.04 4.32 4.48 2dsmA18 THR 30 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 2dsmA18 PRO 31 HA 0.10 0.13 0.38 -0.51 4.44 4.54 2dsmA18 PRO 31 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 2dsmA18 PRO 31 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2dsmA18 PRO 31 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 2dsmA18 PRO 31 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 2dsmA18 PRO 31 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 2dsmA18 PRO 31 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 2dsmA18 VAL 32 H 0.03 -0.08 -0.96 -0.55 8.24 6.68 2dsmA18 VAL 32 HA 0.02 0.21 0.77 -0.75 4.13 4.37 2dsmA18 VAL 32 HB 0.01 -0.03 -0.03 -0.04 2.12 2.04 2dsmA18 VAL 32 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 2dsmA18 VAL 32 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.84 2dsmA18 ASP 33 H 0.06 0.50 0.04 -0.55 8.40 8.45 2dsmA18 ASP 33 HA 0.04 0.17 0.94 -0.75 4.63 5.03 2dsmA18 ASP 33 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 2dsmA18 ASP 33 HB3 0.04 -0.06 0.16 -0.04 2.70 2.80 2dsmA18 ASP 34 H 0.05 0.12 0.19 -0.55 8.40 8.21 2dsmA18 ASP 34 HA 0.03 0.16 0.58 -0.75 4.63 4.64 2dsmA18 ASP 34 HB2 0.02 -0.08 0.14 -0.04 2.71 2.75 2dsmA18 ASP 34 HB3 -0.02 0.06 0.06 -0.04 2.70 2.77 2dsmA18 TYR 35 H -0.17 0.33 0.26 -0.55 8.29 8.15 2dsmA18 TYR 35 HA -0.02 -0.05 0.70 -0.75 4.56 4.43 2dsmA18 TYR 35 HB2 -0.02 0.04 -0.09 -0.04 3.06 2.94 2dsmA18 TYR 35 HB3 -0.02 -0.04 -0.17 -0.04 2.98 2.71 2dsmA18 TYR 35 HD2 -0.02 0.07 -0.25 -0.04 7.15 6.92 2dsmA18 TYR 35 HE2 -0.02 0.05 -0.16 -0.04 6.85 6.68 2dsmA18 VAL 36 H 0.13 0.67 0.29 -0.55 8.24 8.78 2dsmA18 VAL 36 HA -0.11 0.20 0.87 -0.75 4.13 4.34 2dsmA18 VAL 36 HB 0.01 -0.06 0.02 -0.04 2.12 2.05 2dsmA18 VAL 36 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2dsmA18 VAL 36 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.68 2dsmA18 ILE 37 H -0.03 0.23 0.10 -0.55 8.25 8.00 2dsmA18 ILE 37 HA 0.03 0.27 1.09 -0.75 4.18 4.81 2dsmA18 ILE 37 HB 0.00 0.00 0.07 -0.04 1.89 1.92 2dsmA18 ILE 37 HG12 0.15 0.01 -0.22 -0.04 1.49 1.39 2dsmA18 ILE 37 HG13 0.14 -0.07 -0.22 -0.04 1.21 1.02 2dsmA18 ILE 37 HG23 0.03 0.03 -0.38 -0.04 0.93 0.56 2dsmA18 ILE 37 HD13 0.11 0.03 -0.15 -0.04 0.88 0.82 2dsmA18 ASP 38 H -0.03 0.45 0.06 -0.55 8.40 8.34 2dsmA18 ASP 38 HA 0.31 0.22 0.87 -0.75 4.63 5.28 2dsmA18 ASP 38 HB2 0.14 0.02 -0.06 -0.04 2.71 2.78 2dsmA18 ASP 38 HB3 0.13 0.01 0.17 -0.04 2.70 2.96 2dsmA18 GLY 39 H 0.13 0.37 -0.08 -0.55 8.43 8.31 2dsmA18 GLY 39 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 2dsmA18 GLY 39 HA3 0.13 0.08 0.29 -0.51 4.01 4.00 2dsmA18 GLY 40 H 0.06 0.14 -0.67 -0.55 8.43 7.41 2dsmA18 GLY 40 HA2 0.02 0.07 0.38 -0.51 4.01 3.97 2dsmA18 GLY 40 HA3 0.04 0.10 0.20 -0.51 4.01 3.84 2dsmA18 GLU 41 H 0.06 0.15 0.07 -0.55 8.60 8.33 2dsmA18 GLU 41 HA 0.04 0.25 0.84 -0.75 4.29 4.67 2dsmA18 GLU 41 HB2 0.06 0.04 0.10 -0.04 2.09 2.26 2dsmA18 GLU 41 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.96 2dsmA18 GLU 41 HG2 0.11 0.01 -0.06 -0.04 2.34 2.36 2dsmA18 GLU 41 HG3 0.23 0.03 0.01 -0.04 2.34 2.57 2dsmA18 ILE 42 H 0.02 0.25 0.13 -0.55 8.25 8.10 2dsmA18 ILE 42 HA 0.04 0.19 0.77 -0.75 4.18 4.43 2dsmA18 ILE 42 HB -0.03 0.19 0.13 -0.04 1.89 2.14 2dsmA18 ILE 42 HG12 0.09 0.01 -0.23 -0.04 1.49 1.32 2dsmA18 ILE 42 HG13 0.02 -0.02 -0.30 -0.04 1.21 0.88 2dsmA18 ILE 42 HG23 -0.12 -0.06 -0.35 -0.04 0.93 0.37 2dsmA18 ILE 42 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.72 2dsmA18 ILE 43 H 0.03 0.75 0.29 -0.55 8.25 8.77 2dsmA18 ILE 43 HA 0.02 -0.16 1.06 -0.75 4.18 4.34 2dsmA18 ILE 43 HB -0.11 0.04 0.10 -0.04 1.89 1.88 2dsmA18 ILE 43 HG12 -1.09 0.02 -0.06 -0.04 1.49 0.32 2dsmA18 ILE 43 HG13 -0.48 0.10 -0.38 -0.04 1.21 0.41 2dsmA18 ILE 43 HG23 -0.00 0.03 -0.16 -0.04 0.93 0.76 2dsmA18 ILE 43 HD13 -0.61 0.02 -0.15 -0.04 0.88 0.11 2dsmA18 LEU 44 H 0.03 -0.02 0.20 -0.55 8.37 8.04 2dsmA18 LEU 44 HA 0.09 0.21 0.61 -0.75 4.35 4.51 2dsmA18 LEU 44 HB2 0.00 -0.06 0.21 -0.04 1.64 1.74 2dsmA18 LEU 44 HB3 -0.03 -0.09 0.16 -0.04 1.64 1.63 2dsmA18 LEU 44 HG 0.01 0.14 0.11 -0.04 1.64 1.86 2dsmA18 LEU 44 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 2dsmA18 LEU 44 HD23 -0.01 0.02 0.08 -0.04 0.89 0.94 2dsmA18 ARG 45 H 0.06 0.59 0.39 -0.55 8.46 8.95 2dsmA18 ARG 45 HA 0.02 0.05 0.26 -0.75 4.34 3.91 2dsmA18 ARG 45 HB2 0.03 0.27 0.13 -0.04 1.90 2.29 2dsmA18 ARG 45 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 2dsmA18 ARG 45 HG2 0.01 -0.06 -0.22 -0.04 1.67 1.36 2dsmA18 ARG 45 HG3 0.00 0.03 -0.12 -0.04 1.67 1.54 2dsmA18 ARG 45 HD2 0.01 -0.09 0.03 -0.04 3.22 3.12 2dsmA18 ARG 45 HD3 -0.00 0.05 -0.07 -0.04 3.22 3.16 2dsmA18 GLU 46 H -0.02 -0.00 -0.58 -0.55 8.60 7.45 2dsmA18 GLU 46 HA -0.03 0.19 0.52 -0.75 4.29 4.22 2dsmA18 GLU 46 HB2 -0.04 0.03 0.07 -0.04 2.09 2.11 2dsmA18 GLU 46 HB3 -0.10 -0.07 0.05 -0.04 1.99 1.83 2dsmA18 GLU 46 HG2 -0.08 0.02 -0.00 -0.04 2.34 2.23 2dsmA18 GLU 46 HG3 -0.10 0.02 -0.06 -0.04 2.34 2.16 2dsmA18 ASN 47 H -0.06 0.34 -0.06 -0.55 8.53 8.20 2dsmA18 ASN 47 HA -0.08 0.24 0.71 -0.75 4.76 4.88 2dsmA18 ASN 47 HB2 -0.03 -0.07 0.10 -0.04 2.88 2.83 2dsmA18 ASN 47 HB3 -0.01 0.06 0.13 -0.04 2.79 2.92 2dsmA18 ASN 47 HD21 -0.12 -0.20 0.10 -0.04 7.03 6.77 2dsmA18 ASN 47 HD22 -0.59 0.08 0.02 -0.04 7.74 7.21 2dsmA18 LEU 48 H -0.01 0.24 -0.30 -0.55 8.37 7.75 2dsmA18 LEU 48 HA 0.03 -0.00 0.25 -0.75 4.35 3.87 2dsmA18 LEU 48 HB2 0.01 0.08 -0.27 -0.04 1.64 1.43 2dsmA18 LEU 48 HB3 0.01 0.15 -0.02 -0.04 1.64 1.74 2dsmA18 LEU 48 HG 0.02 0.01 -0.08 -0.04 1.64 1.54 2dsmA18 LEU 48 HD13 0.03 0.01 -0.18 -0.04 0.93 0.75 2dsmA18 LEU 48 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2dsmA18 GLU 49 H 0.01 0.21 -0.47 -0.55 8.60 7.81 2dsmA18 GLU 49 HA 0.01 0.09 0.28 -0.75 4.29 3.92 2dsmA18 GLU 49 HB2 0.00 0.04 0.03 -0.04 2.09 2.13 2dsmA18 GLU 49 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2dsmA18 GLU 49 HG2 -0.00 0.08 0.01 -0.04 2.34 2.38 2dsmA18 GLU 49 HG3 -0.00 -0.09 -0.07 -0.04 2.34 2.14 2dsmA18 ARG 50 H 0.03 0.31 -0.41 -0.55 8.46 7.84 2dsmA18 ARG 50 HA 0.00 0.16 0.57 -0.75 4.34 4.31 2dsmA18 ARG 50 HB2 0.04 0.01 0.07 -0.04 1.90 1.98 2dsmA18 ARG 50 HB3 0.06 0.09 0.09 -0.04 1.80 2.00 2dsmA18 ARG 50 HG2 -0.02 -0.03 -0.10 -0.04 1.67 1.47 2dsmA18 ARG 50 HG3 0.00 0.02 0.06 -0.04 1.67 1.72 2dsmA18 ARG 50 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 2dsmA18 ARG 50 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.25 2dsmA18 TYR 51 H 0.10 0.23 -0.13 -0.55 8.29 7.95 2dsmA18 TYR 51 HA -0.14 0.09 0.43 -0.75 4.56 4.19 2dsmA18 TYR 51 HB2 -0.12 0.01 0.12 -0.04 3.06 3.03 2dsmA18 TYR 51 HB3 -0.08 0.05 0.02 -0.04 2.98 2.93 2dsmA18 TYR 51 HD2 -0.33 -0.02 -0.02 -0.04 7.15 6.74 2dsmA18 TYR 51 HE2 -0.77 0.05 0.02 -0.04 6.85 6.11 2dsmA18 LEU 52 H 0.06 0.51 -0.14 -0.55 8.37 8.26 2dsmA18 LEU 52 HA -0.02 -0.03 0.61 -0.75 4.35 4.15 2dsmA18 LEU 52 HB2 0.01 0.07 0.02 -0.04 1.64 1.71 2dsmA18 LEU 52 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 2dsmA18 LEU 52 HG 0.05 0.06 -0.01 -0.04 1.64 1.70 2dsmA18 LEU 52 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 2dsmA18 LEU 52 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2dsmA18 ARG 53 H -0.02 0.15 -0.40 -0.55 8.46 7.64 2dsmA18 ARG 53 HA -0.03 0.04 0.40 -0.75 4.34 4.00 2dsmA18 ARG 53 HB2 -0.01 0.02 0.16 -0.04 1.90 2.02 2dsmA18 ARG 53 HB3 -0.02 -0.06 0.33 -0.04 1.80 2.00 2dsmA18 ARG 53 HG2 -0.03 0.01 -0.18 -0.04 1.67 1.43 2dsmA18 ARG 53 HG3 -0.02 -0.00 -0.07 -0.04 1.67 1.54 2dsmA18 ARG 53 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2dsmA18 ARG 53 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2dsmA18 GLU 54 H -0.10 0.58 -0.06 -0.55 8.60 8.48 2dsmA18 GLU 54 HA -0.08 0.16 0.58 -0.75 4.29 4.19 2dsmA18 GLU 54 HB2 -0.16 -0.00 0.11 -0.04 2.09 1.99 2dsmA18 GLU 54 HB3 -0.12 -0.02 0.00 -0.04 1.99 1.82 2dsmA18 GLU 54 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.24 2dsmA18 GLU 54 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2dsmA18 GLN 55 H -0.24 0.24 -0.06 -0.55 8.47 7.86 2dsmA18 GLN 55 HA -0.20 0.18 0.65 -0.75 4.36 4.24 2dsmA18 GLN 55 HB2 -0.64 -0.03 0.09 -0.04 2.15 1.53 2dsmA18 GLN 55 HB3 -0.61 0.14 0.34 -0.04 2.02 1.85 2dsmA18 GLN 55 HG2 -0.31 -0.02 0.05 -0.04 2.40 2.08 2dsmA18 GLN 55 HG3 -0.22 -0.54 -0.05 -0.04 2.39 1.54 2dsmA18 GLN 55 HE21 -0.09 -0.14 -0.07 -0.04 6.97 6.63 2dsmA18 GLN 55 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 2dsmA18 LEU 56 H -0.17 0.54 0.29 -0.55 8.37 8.48 2dsmA18 LEU 56 HA -0.24 -0.12 0.29 -0.75 4.35 3.53 2dsmA18 LEU 56 HB2 -0.10 0.41 0.05 -0.04 1.64 1.96 2dsmA18 LEU 56 HB3 -0.12 0.13 0.08 -0.04 1.64 1.68 2dsmA18 LEU 56 HG -0.10 -0.12 0.09 -0.04 1.64 1.47 2dsmA18 LEU 56 HD13 -0.01 -0.03 0.03 -0.04 0.93 0.87 2dsmA18 LEU 56 HD23 -0.05 -0.00 0.08 -0.04 0.89 0.88 2dsmA18 GLY 57 H -0.34 -0.12 -0.35 -0.55 8.43 7.08 2dsmA18 GLY 57 HA2 -0.23 0.24 0.65 -0.51 4.01 4.17 2dsmA18 GLY 57 HA3 -0.13 0.07 0.11 -0.51 4.01 3.56 2dsmA18 PHE 58 H -0.37 -0.14 -0.06 -0.55 8.34 7.22 2dsmA18 PHE 58 HA -0.05 -0.08 -0.21 -0.75 4.62 3.53 2dsmA18 PHE 58 HB2 -0.46 0.26 0.03 -0.04 3.15 2.94 2dsmA18 PHE 58 HB3 -0.16 -0.09 0.14 -0.04 3.06 2.90 2dsmA18 PHE 58 HD2 -0.22 -0.05 -0.11 -0.04 7.28 6.85 2dsmA18 PHE 58 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.26 2dsmA18 PHE 58 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 2dsmA18 GLU 59 H 0.04 0.12 0.12 -0.55 8.60 8.33 2dsmA18 GLU 59 HA 0.03 0.21 0.97 -0.75 4.29 4.74 2dsmA18 GLU 59 HB2 0.04 -0.06 -0.05 -0.04 2.09 1.98 2dsmA18 GLU 59 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 2dsmA18 GLU 59 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.26 2dsmA18 GLU 59 HG3 0.05 0.01 -0.27 -0.04 2.34 2.08 2dsmA18 PHE 60 H 0.11 0.23 -0.03 -0.55 8.34 8.09 2dsmA18 PHE 60 HA 0.07 0.09 0.77 -0.75 4.62 4.79 2dsmA18 PHE 60 HB2 0.03 -0.00 0.12 -0.04 3.15 3.26 2dsmA18 PHE 60 HB3 0.04 -0.01 -0.06 -0.04 3.06 2.99 2dsmA18 PHE 60 HD2 0.03 -0.03 0.03 -0.04 7.28 7.27 2dsmA18 PHE 60 HE2 0.03 -0.02 0.03 -0.04 7.38 7.38 2dsmA18 PHE 60 HZ 0.10 -0.03 -0.00 -0.04 7.32 7.35 2dsmA18 LYS 61 H 0.19 0.21 0.20 -0.55 8.42 8.46 2dsmA18 LYS 61 HA 0.10 0.20 0.98 -0.75 4.32 4.84 2dsmA18 LYS 61 HB2 0.07 0.00 0.04 -0.04 1.87 1.94 2dsmA18 LYS 61 HB3 0.06 0.00 -0.01 -0.04 1.79 1.80 2dsmA18 LYS 61 HG2 0.07 -0.00 -0.45 -0.04 1.46 1.03 2dsmA18 LYS 61 HG3 0.05 -0.01 -0.08 -0.04 1.46 1.38 2dsmA18 LYS 61 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 2dsmA18 LYS 61 HD3 0.07 0.15 0.01 -0.04 1.68 1.87 2dsmA18 LYS 61 HE2 0.05 -0.02 -0.13 -0.04 2.99 2.85 2dsmA18 LYS 61 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.91 2dsmA18 ASN 62 H 0.06 0.26 0.18 -0.55 8.53 8.48 2dsmA18 ASN 62 HA 0.05 0.17 0.75 -0.75 4.76 4.98 2dsmA18 ASN 62 HB2 0.04 0.00 -0.03 -0.04 2.88 2.85 2dsmA18 ASN 62 HB3 0.03 0.01 -0.13 -0.04 2.79 2.65 2dsmA18 ASN 62 HD21 -0.02 0.02 -0.09 -0.04 7.03 6.90 2dsmA18 ASN 62 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.57 2dsmA18 ALA 63 H 0.03 0.19 0.05 -0.55 8.40 8.13 2dsmA18 ALA 63 HA 0.03 0.13 0.60 -0.75 4.34 4.34 2dsmA18 ALA 63 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 2dsmA18 GLN 64 H 0.03 0.54 0.05 -0.55 8.47 8.55 2dsmA18 GLN 64 HA 0.04 0.12 0.52 -0.75 4.36 4.28 2dsmA18 GLN 64 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 2dsmA18 GLN 64 HB3 0.04 0.01 0.21 -0.04 2.02 2.23 2dsmA18 GLN 64 HG2 0.04 0.00 0.01 -0.04 2.40 2.42 2dsmA18 GLN 64 HG3 0.05 -0.02 -0.10 -0.04 2.39 2.28 2dsmA18 GLN 64 HE21 0.03 0.01 -0.04 -0.04 6.97 6.92 2dsmA18 GLN 64 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.65 2dsmA18 LEU 65 H 0.04 0.52 -0.08 -0.55 8.37 8.30 2dsmA18 LEU 65 HA 0.04 0.12 0.80 -0.75 4.35 4.56 2dsmA18 LEU 65 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.56 2dsmA18 LEU 65 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 2dsmA18 LEU 65 HG 0.03 0.02 -0.28 -0.04 1.64 1.37 2dsmA18 LEU 65 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 2dsmA18 LEU 65 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 2dsmA18 GLU 66 H 0.07 0.22 0.06 -0.55 8.60 8.39 2dsmA18 GLU 66 HA 0.19 0.05 0.40 -0.75 4.29 4.18 2dsmA18 GLU 66 HB2 0.04 0.01 0.19 -0.04 2.09 2.29 2dsmA18 GLU 66 HB3 0.09 -0.01 0.03 -0.04 1.99 2.06 2dsmA18 GLU 66 HG2 0.06 0.07 -0.01 -0.04 2.34 2.42 2dsmA18 GLU 66 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2dsmA18 HIS 67 H 0.20 0.31 0.23 -0.55 8.41 8.60 2dsmA18 HIS 67 HA 0.07 0.17 0.82 -0.75 4.63 4.93 2dsmA18 HIS 67 HB2 0.02 0.06 0.02 -0.04 3.26 3.32 2dsmA18 HIS 67 HB3 -0.01 -0.01 0.24 -0.04 3.20 3.38 2dsmA18 HIS 67 HD2 0.02 0.05 -0.08 -0.04 6.97 6.92 2dsmA18 HIS 67 HE1 -0.11 -0.00 -0.02 -0.04 7.75 7.57 2dsmA18 HIS 68 H 0.23 0.34 -0.13 -0.55 8.41 8.30 2dsmA18 HIS 68 HA -0.09 0.08 0.86 -0.75 4.63 4.73 2dsmA18 HIS 68 HB2 -0.00 0.04 0.12 -0.04 3.26 3.37 2dsmA18 HIS 68 HB3 -0.03 0.05 0.00 -0.04 3.20 3.18 2dsmA18 HIS 68 HD2 0.03 -0.17 -0.43 -0.04 6.97 6.36 2dsmA18 HIS 68 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2dsmA18 HIS 69 H -0.29 0.11 0.15 -0.55 8.41 7.84 2dsmA18 HIS 69 HA -0.08 0.24 0.81 -0.75 4.63 4.84 2dsmA18 HIS 69 HB2 -0.33 0.01 -0.20 -0.04 3.26 2.70 2dsmA18 HIS 69 HB3 -0.46 0.01 -0.04 -0.04 3.20 2.66 2dsmA18 HIS 69 HD2 -0.06 -0.04 -0.05 -0.04 6.97 6.78 2dsmA18 HIS 69 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 2dsmA18 HIS 70 H -0.19 -0.06 0.14 -0.55 8.41 7.75 2dsmA18 HIS 70 HA 0.04 0.07 0.55 -0.75 4.63 4.53 2dsmA18 HIS 70 HB2 -0.05 0.02 0.15 -0.04 3.26 3.34 2dsmA18 HIS 70 HB3 0.01 -0.02 0.02 -0.04 3.20 3.16 2dsmA18 HIS 70 HD2 0.03 0.02 0.00 -0.04 6.97 6.98 2dsmA18 HIS 70 HE1 -0.04 0.03 0.04 -0.04 7.75 7.73 2dsmA18 HIS 71 H 0.17 0.18 0.23 -0.55 8.41 8.44 2dsmA18 HIS 71 HA -0.10 0.13 0.44 -0.75 4.63 4.36 2dsmA18 HIS 71 HB2 -0.07 0.06 0.11 -0.04 3.26 3.33 2dsmA18 HIS 71 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.17 2dsmA18 HIS 71 HD2 -0.19 -0.01 -0.13 -0.04 6.97 6.60 2dsmA18 HIS 71 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.64 2dsmA18 HIS 72 H 0.15 0.03 -0.20 -0.55 8.41 7.84 2dsmA18 HIS 72 HA -0.03 0.25 0.39 -0.75 4.63 4.49 2dsmA18 HIS 72 HB2 0.06 -0.05 -0.04 -0.04 3.26 3.19 2dsmA18 HIS 72 HB3 0.00 0.02 0.04 -0.04 3.20 3.21 2dsmA18 HIS 72 HD2 -0.03 -0.01 0.05 -0.04 6.97 6.94 2dsmA18 HIS 72 HE1 0.13 -0.02 -0.03 -0.04 7.75 7.78