============================================================================= 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 36.792 -5.422 3.524 -99.200 -91.000 TRP6 11 1.020 38.931 -5.530 2.539 -99.200 -91.000 HIS 12 0.900 38.241 2.293 3.008 -99.200 -91.000 PHE 24 1.000 16.384 4.430 -12.975 -99.200 -91.000 TYR 25 0.840 20.733 7.354 -16.588 -99.200 -91.000 TYR 35 0.840 22.889 12.115 -3.231 -99.200 -91.000 TYR 51 0.840 15.655 9.700 -13.519 -99.200 -91.000 PHE 58 1.000 7.809 16.991 -7.824 -99.200 -91.000 PHE 60 1.000 1.263 13.725 -8.489 -99.200 -91.000 HIS 67 0.900 -13.343 0.054 -4.731 -99.200 -91.000 HIS 68 0.900 -17.678 8.780 -7.973 -99.200 -91.000 HIS 69 0.900 -18.134 1.046 -9.720 -99.200 -91.000 HIS 70 0.900 -23.276 7.975 -3.874 -99.200 -91.000 HIS 71 0.900 -25.779 9.567 -11.356 -99.200 -91.000 HIS 72 0.900 -28.745 5.182 -9.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA15 MET 1 HA -0.01 -0.09 0.19 -0.75 4.52 3.86 2dsmA15 MET 1 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 2dsmA15 MET 1 HB3 -0.01 -0.01 -0.14 -0.04 2.03 1.83 2dsmA15 MET 1 HG2 -0.01 0.00 -0.01 -0.04 2.63 2.58 2dsmA15 MET 1 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2dsmA15 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2dsmA15 VAL 2 H -0.01 0.10 0.00 -0.55 8.24 7.78 2dsmA15 VAL 2 HA -0.01 0.18 0.58 -0.75 4.13 4.13 2dsmA15 VAL 2 HB -0.01 0.01 0.08 -0.04 2.12 2.15 2dsmA15 VAL 2 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2dsmA15 VAL 2 HG23 -0.01 -0.01 0.11 -0.04 0.95 0.99 2dsmA15 GLU 3 H -0.01 0.55 0.04 -0.55 8.60 8.64 2dsmA15 GLU 3 HA -0.01 0.05 0.68 -0.75 4.29 4.25 2dsmA15 GLU 3 HB2 -0.01 -0.01 -0.05 -0.04 2.09 1.98 2dsmA15 GLU 3 HB3 -0.01 0.06 0.07 -0.04 1.99 2.07 2dsmA15 GLU 3 HG2 -0.01 0.03 -0.20 -0.04 2.34 2.12 2dsmA15 GLU 3 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 2dsmA15 ASN 4 H -0.01 0.09 0.13 -0.55 8.53 8.19 2dsmA15 ASN 4 HA -0.01 0.01 0.35 -0.75 4.76 4.35 2dsmA15 ASN 4 HB2 -0.01 0.22 0.15 -0.04 2.88 3.20 2dsmA15 ASN 4 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.81 2dsmA15 ASN 4 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.91 2dsmA15 ASN 4 HD22 -0.01 0.05 -0.09 -0.04 7.74 7.66 2dsmA15 PRO 5 HA -0.02 0.10 0.15 -0.51 4.44 4.15 2dsmA15 PRO 5 HB2 -0.03 0.00 -0.07 -0.04 2.28 2.15 2dsmA15 PRO 5 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2dsmA15 PRO 5 HG2 -0.02 -0.00 0.05 -0.04 2.03 2.02 2dsmA15 PRO 5 HG3 -0.02 0.25 0.02 -0.04 2.03 2.23 2dsmA15 PRO 5 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 2dsmA15 PRO 5 HD3 -0.02 -0.05 0.19 -0.04 3.65 3.74 2dsmA15 MET 6 H -0.02 0.17 -0.27 -0.55 8.47 7.80 2dsmA15 MET 6 HA -0.02 0.10 0.57 -0.75 4.52 4.42 2dsmA15 MET 6 HB2 -0.03 0.09 -0.15 -0.04 2.15 2.01 2dsmA15 MET 6 HB3 -0.04 -0.05 -0.08 -0.04 2.03 1.82 2dsmA15 MET 6 HG2 -0.05 -0.06 -0.02 -0.04 2.63 2.47 2dsmA15 MET 6 HG3 -0.02 0.31 -0.10 -0.04 2.56 2.71 2dsmA15 MET 6 HE3 -0.02 0.03 0.06 -0.04 2.10 2.13 2dsmA15 VAL 7 H -0.01 0.10 0.09 -0.55 8.24 7.87 2dsmA15 VAL 7 HA -0.00 0.08 0.46 -0.75 4.13 3.92 2dsmA15 VAL 7 HB 0.01 0.05 0.06 -0.04 2.12 2.20 2dsmA15 VAL 7 HG13 0.00 0.01 0.03 -0.04 0.97 0.97 2dsmA15 VAL 7 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 2dsmA15 ILE 8 H 0.00 0.15 0.18 -0.55 8.25 8.03 2dsmA15 ILE 8 HA 0.01 0.14 0.88 -0.75 4.18 4.46 2dsmA15 ILE 8 HB -0.00 0.04 0.01 -0.04 1.89 1.90 2dsmA15 ILE 8 HG12 0.01 0.08 -0.23 -0.04 1.49 1.32 2dsmA15 ILE 8 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 2dsmA15 ILE 8 HG23 0.00 -0.00 0.08 -0.04 0.93 0.97 2dsmA15 ILE 8 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 2dsmA15 ASN 9 H 0.04 0.11 -0.03 -0.55 8.53 8.09 2dsmA15 ASN 9 HA 0.02 0.15 0.63 -0.75 4.76 4.81 2dsmA15 ASN 9 HB2 0.03 0.08 -0.18 -0.04 2.88 2.76 2dsmA15 ASN 9 HB3 0.05 -0.09 0.10 -0.04 2.79 2.81 2dsmA15 ASN 9 HD21 0.03 0.01 0.02 -0.04 7.03 7.06 2dsmA15 ASN 9 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 2dsmA15 ASN 10 H 0.09 0.28 0.16 -0.55 8.53 8.51 2dsmA15 ASN 10 HA 0.10 0.03 0.41 -0.75 4.76 4.55 2dsmA15 ASN 10 HB2 0.07 -0.04 0.10 -0.04 2.88 2.97 2dsmA15 ASN 10 HB3 0.05 0.23 -0.06 -0.04 2.79 2.97 2dsmA15 ASN 10 HD21 0.04 0.06 0.00 -0.04 7.03 7.09 2dsmA15 ASN 10 HD22 0.04 -0.07 -0.20 -0.04 7.74 7.47 2dsmA15 TRP 11 H 0.21 0.23 0.16 -0.55 7.97 8.02 2dsmA15 TRP 11 HA 0.03 0.20 0.94 -0.75 4.62 5.04 2dsmA15 TRP 11 HB2 0.01 0.04 -0.11 -0.04 3.23 3.13 2dsmA15 TRP 11 HB3 -0.00 -0.01 0.05 -0.04 3.23 3.22 2dsmA15 TRP 11 HD1 0.02 0.05 0.04 -0.04 7.22 7.29 2dsmA15 TRP 11 HE1 0.02 0.03 -0.06 -0.04 10.20 10.15 2dsmA15 TRP 11 HE3 -0.03 -0.01 -0.09 -0.04 7.59 7.42 2dsmA15 TRP 11 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 2dsmA15 TRP 11 HZ3 -0.03 0.00 -0.05 -0.04 7.13 7.02 2dsmA15 TRP 11 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 2dsmA15 HIS 12 H -0.46 0.33 0.09 -0.55 8.41 7.83 2dsmA15 HIS 12 HA -0.71 0.09 0.52 -0.75 4.63 3.78 2dsmA15 HIS 12 HB2 -0.18 0.06 -0.30 -0.04 3.26 2.79 2dsmA15 HIS 12 HB3 -0.21 -0.05 -0.28 -0.04 3.20 2.62 2dsmA15 HIS 12 HD2 -0.27 -0.24 0.03 -0.04 6.97 6.44 2dsmA15 HIS 12 HE1 -0.07 0.00 0.02 -0.04 7.75 7.65 2dsmA15 ASP 13 H -0.45 0.15 0.06 -0.55 8.40 7.62 2dsmA15 ASP 13 HA -0.27 0.09 0.45 -0.75 4.63 4.14 2dsmA15 ASP 13 HB2 -0.20 0.03 0.12 -0.04 2.71 2.62 2dsmA15 ASP 13 HB3 -0.05 -0.07 0.14 -0.04 2.70 2.69 2dsmA15 LYS 14 H -0.02 0.08 -0.10 -0.55 8.42 7.83 2dsmA15 LYS 14 HA -0.12 0.22 0.90 -0.75 4.32 4.57 2dsmA15 LYS 14 HB2 -0.13 0.07 -0.03 -0.04 1.87 1.74 2dsmA15 LYS 14 HB3 -0.08 0.03 0.00 -0.04 1.79 1.70 2dsmA15 LYS 14 HG2 -0.08 -0.08 0.07 -0.04 1.46 1.32 2dsmA15 LYS 14 HG3 -0.30 -0.02 0.08 -0.04 1.46 1.18 2dsmA15 LYS 14 HD2 -0.09 0.04 -0.03 -0.04 1.69 1.57 2dsmA15 LYS 14 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.59 2dsmA15 LYS 14 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dsmA15 LYS 14 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 2dsmA15 LEU 15 H -0.12 0.24 -0.06 -0.55 8.37 7.88 2dsmA15 LEU 15 HA -0.19 -0.06 0.29 -0.75 4.35 3.64 2dsmA15 LEU 15 HB2 -0.06 0.08 0.07 -0.04 1.64 1.69 2dsmA15 LEU 15 HB3 -0.06 0.01 0.06 -0.04 1.64 1.60 2dsmA15 LEU 15 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 2dsmA15 LEU 15 HD13 -0.04 -0.01 -0.51 -0.04 0.93 0.34 2dsmA15 LEU 15 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 2dsmA15 THR 16 H -0.24 -0.01 0.22 -0.55 8.28 7.70 2dsmA15 THR 16 HA -0.10 0.23 0.83 -0.75 4.39 4.59 2dsmA15 THR 16 HB -0.14 -0.04 0.03 -0.04 4.32 4.13 2dsmA15 THR 16 HG23 -0.07 -0.00 0.01 -0.04 1.22 1.12 2dsmA15 GLU 17 H -0.07 -0.05 0.09 -0.55 8.60 8.02 2dsmA15 GLU 17 HA -0.01 0.12 0.63 -0.75 4.29 4.27 2dsmA15 GLU 17 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 2dsmA15 GLU 17 HB3 0.01 0.04 -0.04 -0.04 1.99 1.96 2dsmA15 GLU 17 HG2 0.05 0.05 -0.02 -0.04 2.34 2.37 2dsmA15 GLU 17 HG3 0.00 -0.00 -0.09 -0.04 2.34 2.21 2dsmA15 THR 18 H -0.01 0.22 0.08 -0.55 8.28 8.02 2dsmA15 THR 18 HA 0.00 0.19 0.71 -0.75 4.39 4.54 2dsmA15 THR 18 HB -0.00 -0.06 0.10 -0.04 4.32 4.32 2dsmA15 THR 18 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2dsmA15 ASP 19 H 0.00 0.07 0.04 -0.55 8.40 7.96 2dsmA15 ASP 19 HA -0.00 0.17 0.48 -0.75 4.63 4.53 2dsmA15 ASP 19 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 2dsmA15 ASP 19 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2dsmA15 VAL 20 H -0.00 0.58 -0.13 -0.55 8.24 8.14 2dsmA15 VAL 20 HA -0.02 0.12 0.70 -0.75 4.13 4.17 2dsmA15 VAL 20 HB 0.00 0.05 0.12 -0.04 2.12 2.26 2dsmA15 VAL 20 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2dsmA15 VAL 20 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 2dsmA15 GLN 21 H -0.08 0.43 0.13 -0.55 8.47 8.41 2dsmA15 GLN 21 HA -0.04 0.19 0.96 -0.75 4.36 4.71 2dsmA15 GLN 21 HB2 -0.10 0.05 -0.05 -0.04 2.15 2.01 2dsmA15 GLN 21 HB3 -0.05 0.02 -0.08 -0.04 2.02 1.87 2dsmA15 GLN 21 HG2 -0.11 -0.03 -0.10 -0.04 2.40 2.12 2dsmA15 GLN 21 HG3 -0.11 0.14 -0.10 -0.04 2.39 2.28 2dsmA15 GLN 21 HE21 -0.77 -0.13 -0.19 -0.04 6.97 5.84 2dsmA15 GLN 21 HE22 -0.25 0.10 -0.09 -0.04 7.69 7.41 2dsmA15 ILE 22 H -0.04 0.22 0.14 -0.55 8.25 8.01 2dsmA15 ILE 22 HA -0.05 -0.09 0.85 -0.75 4.18 4.14 2dsmA15 ILE 22 HB -0.03 0.12 0.02 -0.04 1.89 1.96 2dsmA15 ILE 22 HG12 -0.02 -0.06 -0.16 -0.04 1.49 1.21 2dsmA15 ILE 22 HG13 -0.02 0.03 -0.11 -0.04 1.21 1.07 2dsmA15 ILE 22 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 2dsmA15 ILE 22 HD13 -0.01 0.04 -0.07 -0.04 0.88 0.79 2dsmA15 ASP 23 H -0.01 -0.07 0.00 -0.55 8.40 7.78 2dsmA15 ASP 23 HA 0.01 0.22 0.39 -0.75 4.63 4.49 2dsmA15 ASP 23 HB2 0.07 -0.09 0.15 -0.04 2.71 2.80 2dsmA15 ASP 23 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 2dsmA15 PHE 24 H 0.17 0.18 0.33 -0.55 8.34 8.46 2dsmA15 PHE 24 HA -0.02 0.18 0.49 -0.75 4.62 4.51 2dsmA15 PHE 24 HB2 -0.13 0.08 0.13 -0.04 3.15 3.19 2dsmA15 PHE 24 HB3 -0.07 -0.09 0.12 -0.04 3.06 2.97 2dsmA15 PHE 24 HD2 -0.14 -0.04 -0.07 -0.04 7.28 6.99 2dsmA15 PHE 24 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 2dsmA15 PHE 24 HZ -0.00 0.02 -0.00 -0.04 7.32 7.30 2dsmA15 TYR 25 H 0.34 -0.14 -0.04 -0.55 8.29 7.90 2dsmA15 TYR 25 HA 0.03 0.22 0.44 -0.75 4.56 4.50 2dsmA15 TYR 25 HB2 0.06 -0.19 0.09 -0.04 3.06 2.98 2dsmA15 TYR 25 HB3 0.05 0.10 -0.03 -0.04 2.98 3.06 2dsmA15 TYR 25 HD2 0.13 -0.06 0.05 -0.04 7.15 7.23 2dsmA15 TYR 25 HE2 0.24 0.04 0.01 -0.04 6.85 7.10 2dsmA15 GLY 26 H 0.09 -0.23 -0.26 -0.55 8.43 7.49 2dsmA15 GLY 26 HA2 -0.01 0.08 0.14 -0.51 4.01 3.71 2dsmA15 GLY 26 HA3 0.00 0.31 0.87 -0.51 4.01 4.68 2dsmA15 ASP 27 H 0.05 -0.24 -0.00 -0.55 8.40 7.66 2dsmA15 ASP 27 HA 0.02 0.29 0.81 -0.75 4.63 4.99 2dsmA15 ASP 27 HB2 0.02 -0.16 0.18 -0.04 2.71 2.71 2dsmA15 ASP 27 HB3 0.01 0.10 0.18 -0.04 2.70 2.95 2dsmA15 GLU 28 H 0.00 0.12 0.07 -0.55 8.60 8.24 2dsmA15 GLU 28 HA -0.02 0.03 0.27 -0.75 4.29 3.82 2dsmA15 GLU 28 HB2 -0.00 0.27 -0.00 -0.04 2.09 2.31 2dsmA15 GLU 28 HB3 -0.00 -0.06 -0.02 -0.04 1.99 1.87 2dsmA15 GLU 28 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.02 2dsmA15 GLU 28 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 2dsmA15 VAL 29 H -0.06 0.45 0.18 -0.55 8.24 8.27 2dsmA15 VAL 29 HA -0.04 0.07 1.00 -0.75 4.13 4.41 2dsmA15 VAL 29 HB -0.26 0.32 0.09 -0.04 2.12 2.23 2dsmA15 VAL 29 HG13 -0.34 0.00 -0.16 -0.04 0.97 0.43 2dsmA15 VAL 29 HG23 -0.08 -0.09 -0.20 -0.04 0.95 0.54 2dsmA15 THR 30 H -0.01 0.10 0.16 -0.55 8.28 7.98 2dsmA15 THR 30 HA -0.02 0.32 0.93 -0.75 4.39 4.86 2dsmA15 THR 30 HB 0.01 0.06 0.10 -0.04 4.32 4.44 2dsmA15 THR 30 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.04 2dsmA15 PRO 31 HA 0.07 0.12 0.40 -0.51 4.44 4.52 2dsmA15 PRO 31 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 2dsmA15 PRO 31 HB3 0.03 0.05 0.17 -0.04 2.02 2.23 2dsmA15 PRO 31 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2dsmA15 PRO 31 HG3 0.01 0.06 0.11 -0.04 2.03 2.18 2dsmA15 PRO 31 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 2dsmA15 PRO 31 HD3 -0.00 0.23 0.21 -0.04 3.65 4.04 2dsmA15 VAL 32 H 0.03 -0.05 -0.98 -0.55 8.24 6.70 2dsmA15 VAL 32 HA 0.03 0.24 0.82 -0.75 4.13 4.47 2dsmA15 VAL 32 HB 0.02 0.01 0.16 -0.04 2.12 2.27 2dsmA15 VAL 32 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 2dsmA15 VAL 32 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.80 2dsmA15 ASP 33 H 0.07 0.59 0.04 -0.55 8.40 8.56 2dsmA15 ASP 33 HA 0.05 0.16 0.98 -0.75 4.63 5.07 2dsmA15 ASP 33 HB2 0.06 0.06 0.19 -0.04 2.71 2.98 2dsmA15 ASP 33 HB3 0.07 -0.03 0.05 -0.04 2.70 2.74 2dsmA15 ASP 34 H 0.06 0.14 0.15 -0.55 8.40 8.20 2dsmA15 ASP 34 HA 0.04 0.17 0.75 -0.75 4.63 4.83 2dsmA15 ASP 34 HB2 0.03 -0.07 0.21 -0.04 2.71 2.84 2dsmA15 ASP 34 HB3 0.00 0.04 0.03 -0.04 2.70 2.74 2dsmA15 TYR 35 H -0.08 0.32 0.24 -0.55 8.29 8.22 2dsmA15 TYR 35 HA 0.00 -0.00 0.99 -0.75 4.56 4.79 2dsmA15 TYR 35 HB2 0.00 0.09 -0.02 -0.04 3.06 3.09 2dsmA15 TYR 35 HB3 0.00 -0.07 -0.22 -0.04 2.98 2.65 2dsmA15 TYR 35 HD2 0.00 0.09 -0.19 -0.04 7.15 7.01 2dsmA15 TYR 35 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 2dsmA15 VAL 36 H 0.14 0.72 0.31 -0.55 8.24 8.87 2dsmA15 VAL 36 HA -0.11 0.19 0.87 -0.75 4.13 4.33 2dsmA15 VAL 36 HB 0.02 -0.05 -0.00 -0.04 2.12 2.06 2dsmA15 VAL 36 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 2dsmA15 VAL 36 HG23 -0.02 0.00 -0.23 -0.04 0.95 0.66 2dsmA15 ILE 37 H -0.00 0.23 0.09 -0.55 8.25 8.02 2dsmA15 ILE 37 HA 0.08 0.32 1.05 -0.75 4.18 4.87 2dsmA15 ILE 37 HB 0.05 0.01 0.07 -0.04 1.89 1.99 2dsmA15 ILE 37 HG12 0.22 -0.01 -0.23 -0.04 1.49 1.43 2dsmA15 ILE 37 HG13 0.20 -0.05 -0.22 -0.04 1.21 1.10 2dsmA15 ILE 37 HG23 0.07 -0.02 -0.48 -0.04 0.93 0.46 2dsmA15 ILE 37 HD13 0.19 0.03 -0.12 -0.04 0.88 0.94 2dsmA15 ASP 38 H 0.04 0.70 0.15 -0.55 8.40 8.75 2dsmA15 ASP 38 HA 0.14 0.17 0.75 -0.75 4.63 4.94 2dsmA15 ASP 38 HB2 0.12 0.02 -0.01 -0.04 2.71 2.80 2dsmA15 ASP 38 HB3 0.14 0.04 0.18 -0.04 2.70 3.01 2dsmA15 GLY 39 H 0.11 0.41 0.03 -0.55 8.43 8.44 2dsmA15 GLY 39 HA2 0.10 0.08 0.36 -0.51 4.01 4.04 2dsmA15 GLY 39 HA3 0.15 0.06 0.22 -0.51 4.01 3.93 2dsmA15 GLY 40 H 0.08 0.01 -0.96 -0.55 8.43 7.01 2dsmA15 GLY 40 HA2 0.06 0.03 0.21 -0.51 4.01 3.79 2dsmA15 GLY 40 HA3 0.06 0.20 0.50 -0.51 4.01 4.27 2dsmA15 GLU 41 H 0.08 0.30 -0.13 -0.55 8.60 8.30 2dsmA15 GLU 41 HA 0.10 0.16 0.67 -0.75 4.29 4.47 2dsmA15 GLU 41 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 2dsmA15 GLU 41 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 2dsmA15 GLU 41 HG2 0.12 0.05 -0.03 -0.04 2.34 2.44 2dsmA15 GLU 41 HG3 0.09 -0.03 -0.07 -0.04 2.34 2.30 2dsmA15 ILE 42 H 0.08 0.24 0.14 -0.55 8.25 8.16 2dsmA15 ILE 42 HA 0.09 0.12 0.70 -0.75 4.18 4.34 2dsmA15 ILE 42 HB 0.02 0.11 0.13 -0.04 1.89 2.12 2dsmA15 ILE 42 HG12 0.10 -0.03 -0.15 -0.04 1.49 1.37 2dsmA15 ILE 42 HG13 0.06 0.06 -0.06 -0.04 1.21 1.23 2dsmA15 ILE 42 HG23 -0.03 -0.04 -0.31 -0.04 0.93 0.51 2dsmA15 ILE 42 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.78 2dsmA15 ILE 43 H 0.07 0.73 0.33 -0.55 8.25 8.82 2dsmA15 ILE 43 HA 0.01 -0.14 0.88 -0.75 4.18 4.17 2dsmA15 ILE 43 HB -0.08 0.04 0.02 -0.04 1.89 1.83 2dsmA15 ILE 43 HG12 -1.33 0.03 -0.08 -0.04 1.49 0.07 2dsmA15 ILE 43 HG13 -0.56 0.09 -0.40 -0.04 1.21 0.30 2dsmA15 ILE 43 HG23 -0.00 0.06 -0.17 -0.04 0.93 0.77 2dsmA15 ILE 43 HD13 -0.26 0.03 -0.15 -0.04 0.88 0.47 2dsmA15 LEU 44 H 0.05 0.02 0.17 -0.55 8.37 8.07 2dsmA15 LEU 44 HA 0.11 0.23 0.77 -0.75 4.35 4.70 2dsmA15 LEU 44 HB2 0.03 -0.04 0.16 -0.04 1.64 1.74 2dsmA15 LEU 44 HB3 0.02 -0.13 0.13 -0.04 1.64 1.62 2dsmA15 LEU 44 HG 0.05 0.11 0.06 -0.04 1.64 1.82 2dsmA15 LEU 44 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2dsmA15 LEU 44 HD23 0.03 -0.01 0.12 -0.04 0.89 0.98 2dsmA15 ARG 45 H 0.07 0.58 0.36 -0.55 8.46 8.91 2dsmA15 ARG 45 HA 0.03 0.05 0.25 -0.75 4.34 3.91 2dsmA15 ARG 45 HB2 0.04 0.28 0.23 -0.04 1.90 2.40 2dsmA15 ARG 45 HB3 0.02 0.02 0.00 -0.04 1.80 1.80 2dsmA15 ARG 45 HG2 0.02 -0.01 -0.16 -0.04 1.67 1.47 2dsmA15 ARG 45 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 2dsmA15 ARG 45 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2dsmA15 ARG 45 HD3 0.02 -0.09 0.04 -0.04 3.22 3.15 2dsmA15 GLU 46 H 0.01 0.02 -0.43 -0.55 8.60 7.66 2dsmA15 GLU 46 HA -0.01 0.18 0.59 -0.75 4.29 4.30 2dsmA15 GLU 46 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2dsmA15 GLU 46 HB3 -0.03 -0.08 0.08 -0.04 1.99 1.92 2dsmA15 GLU 46 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 2dsmA15 GLU 46 HG3 -0.05 0.00 -0.14 -0.04 2.34 2.10 2dsmA15 ASN 47 H -0.03 0.20 -0.08 -0.55 8.53 8.08 2dsmA15 ASN 47 HA -0.16 0.18 0.54 -0.75 4.76 4.57 2dsmA15 ASN 47 HB2 -0.01 -0.07 0.14 -0.04 2.88 2.90 2dsmA15 ASN 47 HB3 -0.41 0.04 0.17 -0.04 2.79 2.55 2dsmA15 ASN 47 HD21 0.07 -0.19 0.11 -0.04 7.03 6.99 2dsmA15 ASN 47 HD22 -0.04 0.08 0.02 -0.04 7.74 7.75 2dsmA15 LEU 48 H 0.01 0.20 -0.66 -0.55 8.37 7.38 2dsmA15 LEU 48 HA 0.07 0.01 0.28 -0.75 4.35 3.96 2dsmA15 LEU 48 HB2 0.03 0.07 0.06 -0.04 1.64 1.75 2dsmA15 LEU 48 HB3 0.04 0.07 -0.10 -0.04 1.64 1.60 2dsmA15 LEU 48 HG 0.03 0.04 -0.09 -0.04 1.64 1.59 2dsmA15 LEU 48 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2dsmA15 LEU 48 HD23 0.03 -0.06 -0.33 -0.04 0.89 0.49 2dsmA15 GLU 49 H 0.03 0.27 -0.26 -0.55 8.60 8.09 2dsmA15 GLU 49 HA 0.04 0.08 0.27 -0.75 4.29 3.92 2dsmA15 GLU 49 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 2dsmA15 GLU 49 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2dsmA15 GLU 49 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2dsmA15 GLU 49 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 2dsmA15 ARG 50 H 0.05 0.16 -0.19 -0.55 8.46 7.93 2dsmA15 ARG 50 HA 0.04 0.11 0.34 -0.75 4.34 4.07 2dsmA15 ARG 50 HB2 0.05 -0.00 0.10 -0.04 1.90 2.00 2dsmA15 ARG 50 HB3 0.17 0.05 0.04 -0.04 1.80 2.02 2dsmA15 ARG 50 HG2 0.12 0.01 0.00 -0.04 1.67 1.76 2dsmA15 ARG 50 HG3 0.07 0.01 -0.02 -0.04 1.67 1.69 2dsmA15 ARG 50 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2dsmA15 ARG 50 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2dsmA15 TYR 51 H 0.23 0.25 -0.36 -0.55 8.29 7.86 2dsmA15 TYR 51 HA 0.02 0.07 0.40 -0.75 4.56 4.29 2dsmA15 TYR 51 HB2 0.09 0.15 0.16 -0.04 3.06 3.43 2dsmA15 TYR 51 HB3 0.03 0.00 0.04 -0.04 2.98 3.01 2dsmA15 TYR 51 HD2 0.11 -0.01 -0.02 -0.04 7.15 7.19 2dsmA15 TYR 51 HE2 -0.32 0.03 -0.01 -0.04 6.85 6.50 2dsmA15 LEU 52 H 0.14 0.75 0.02 -0.55 8.37 8.73 2dsmA15 LEU 52 HA 0.05 -0.14 0.47 -0.75 4.35 3.97 2dsmA15 LEU 52 HB2 0.05 0.13 0.06 -0.04 1.64 1.84 2dsmA15 LEU 52 HB3 0.03 0.02 0.03 -0.04 1.64 1.68 2dsmA15 LEU 52 HG 0.09 0.06 0.03 -0.04 1.64 1.78 2dsmA15 LEU 52 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 2dsmA15 LEU 52 HD23 0.08 -0.03 -0.00 -0.04 0.89 0.90 2dsmA15 ARG 53 H 0.03 0.25 -0.53 -0.55 8.46 7.65 2dsmA15 ARG 53 HA -0.01 0.06 0.39 -0.75 4.34 4.02 2dsmA15 ARG 53 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 2dsmA15 ARG 53 HB3 0.00 0.09 0.10 -0.04 1.80 1.95 2dsmA15 ARG 53 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.54 2dsmA15 ARG 53 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 2dsmA15 ARG 53 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2dsmA15 ARG 53 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2dsmA15 GLU 54 H -0.06 0.23 -0.22 -0.55 8.60 8.00 2dsmA15 GLU 54 HA -0.07 0.14 0.70 -0.75 4.29 4.30 2dsmA15 GLU 54 HB2 -0.16 0.04 0.19 -0.04 2.09 2.12 2dsmA15 GLU 54 HB3 -0.17 -0.03 -0.03 -0.04 1.99 1.72 2dsmA15 GLU 54 HG2 -0.09 -0.06 0.01 -0.04 2.34 2.16 2dsmA15 GLU 54 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 2dsmA15 GLN 55 H -0.14 0.57 0.12 -0.55 8.47 8.48 2dsmA15 GLN 55 HA -0.14 0.17 0.51 -0.75 4.36 4.15 2dsmA15 GLN 55 HB2 -0.25 0.01 0.08 -0.04 2.15 1.95 2dsmA15 GLN 55 HB3 -0.09 -0.05 0.21 -0.04 2.02 2.06 2dsmA15 GLN 55 HG2 -0.06 -0.43 -0.04 -0.04 2.40 1.83 2dsmA15 GLN 55 HG3 -0.10 0.12 -0.04 -0.04 2.39 2.33 2dsmA15 GLN 55 HE21 0.13 -0.16 -0.01 -0.04 6.97 6.90 2dsmA15 GLN 55 HE22 0.12 0.02 -0.01 -0.04 7.69 7.78 2dsmA15 LEU 56 H -0.05 0.10 0.13 -0.55 8.37 8.01 2dsmA15 LEU 56 HA -0.08 -0.11 0.32 -0.75 4.35 3.72 2dsmA15 LEU 56 HB2 -0.07 0.34 -0.11 -0.04 1.64 1.76 2dsmA15 LEU 56 HB3 -0.12 0.06 0.19 -0.04 1.64 1.72 2dsmA15 LEU 56 HG -0.01 -0.12 0.11 -0.04 1.64 1.58 2dsmA15 LEU 56 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 2dsmA15 LEU 56 HD23 -0.04 -0.03 0.06 -0.04 0.89 0.84 2dsmA15 GLY 57 H -0.21 -0.09 -0.40 -0.55 8.43 7.19 2dsmA15 GLY 57 HA2 -0.70 0.21 0.87 -0.51 4.01 3.88 2dsmA15 GLY 57 HA3 -0.28 0.11 0.14 -0.51 4.01 3.48 2dsmA15 PHE 58 H -0.19 -0.11 -0.05 -0.55 8.34 7.43 2dsmA15 PHE 58 HA 0.07 -0.10 0.07 -0.75 4.62 3.91 2dsmA15 PHE 58 HB2 0.13 0.22 -0.10 -0.04 3.15 3.35 2dsmA15 PHE 58 HB3 0.06 -0.09 0.08 -0.04 3.06 3.07 2dsmA15 PHE 58 HD2 0.13 -0.00 -0.14 -0.04 7.28 7.22 2dsmA15 PHE 58 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 2dsmA15 PHE 58 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 2dsmA15 GLU 59 H 0.25 0.09 0.12 -0.55 8.60 8.52 2dsmA15 GLU 59 HA 0.14 0.17 0.91 -0.75 4.29 4.75 2dsmA15 GLU 59 HB2 0.10 -0.02 0.05 -0.04 2.09 2.17 2dsmA15 GLU 59 HB3 0.08 0.01 0.29 -0.04 1.99 2.33 2dsmA15 GLU 59 HG2 0.05 0.04 0.01 -0.04 2.34 2.39 2dsmA15 GLU 59 HG3 0.06 -0.06 -0.21 -0.04 2.34 2.09 2dsmA15 PHE 60 H 0.22 0.25 -0.06 -0.55 8.34 8.20 2dsmA15 PHE 60 HA 0.08 0.11 0.73 -0.75 4.62 4.78 2dsmA15 PHE 60 HB2 0.03 0.17 0.05 -0.04 3.15 3.36 2dsmA15 PHE 60 HB3 0.02 -0.04 0.17 -0.04 3.06 3.17 2dsmA15 PHE 60 HD2 0.08 0.05 -0.09 -0.04 7.28 7.28 2dsmA15 PHE 60 HE2 0.08 -0.03 -0.02 -0.04 7.38 7.37 2dsmA15 PHE 60 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.29 2dsmA15 LYS 61 H -0.09 0.24 0.13 -0.55 8.42 8.15 2dsmA15 LYS 61 HA 0.05 0.09 0.55 -0.75 4.32 4.26 2dsmA15 LYS 61 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 2dsmA15 LYS 61 HB3 0.00 0.04 -0.05 -0.04 1.79 1.74 2dsmA15 LYS 61 HG2 0.02 0.00 -0.17 -0.04 1.46 1.27 2dsmA15 LYS 61 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2dsmA15 LYS 61 HD2 0.02 0.03 -0.02 -0.04 1.69 1.69 2dsmA15 LYS 61 HD3 0.04 0.01 -0.12 -0.04 1.68 1.58 2dsmA15 LYS 61 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 2dsmA15 LYS 61 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 2dsmA15 ASN 62 H 0.04 0.23 0.20 -0.55 8.53 8.46 2dsmA15 ASN 62 HA 0.02 0.19 0.77 -0.75 4.76 4.99 2dsmA15 ASN 62 HB2 0.05 0.06 0.13 -0.04 2.88 3.08 2dsmA15 ASN 62 HB3 0.04 -0.19 0.09 -0.04 2.79 2.69 2dsmA15 ASN 62 HD21 0.06 -0.02 0.01 -0.04 7.03 7.04 2dsmA15 ASN 62 HD22 0.10 0.05 -0.03 -0.04 7.74 7.82 2dsmA15 ALA 63 H 0.01 0.19 0.10 -0.55 8.40 8.16 2dsmA15 ALA 63 HA 0.01 0.16 0.41 -0.75 4.34 4.16 2dsmA15 ALA 63 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2dsmA15 GLN 64 H 0.03 -0.06 -0.51 -0.55 8.47 7.39 2dsmA15 GLN 64 HA 0.03 -0.02 0.25 -0.75 4.36 3.88 2dsmA15 GLN 64 HB2 0.03 0.24 0.12 -0.04 2.15 2.50 2dsmA15 GLN 64 HB3 0.03 -0.01 0.18 -0.04 2.02 2.18 2dsmA15 GLN 64 HG2 0.03 0.19 -0.29 -0.04 2.40 2.29 2dsmA15 GLN 64 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 2dsmA15 GLN 64 HE21 0.03 0.12 0.06 -0.04 6.97 7.14 2dsmA15 GLN 64 HE22 0.04 -0.00 0.03 -0.04 7.69 7.72 2dsmA15 LEU 65 H 0.04 -0.00 -0.17 -0.55 8.37 7.69 2dsmA15 LEU 65 HA 0.08 0.29 0.61 -0.75 4.35 4.57 2dsmA15 LEU 65 HB2 0.02 0.04 -0.14 -0.04 1.64 1.52 2dsmA15 LEU 65 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 2dsmA15 LEU 65 HG 0.03 -0.04 0.13 -0.04 1.64 1.72 2dsmA15 LEU 65 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 2dsmA15 LEU 65 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 2dsmA15 GLU 66 H 0.06 0.09 -0.51 -0.55 8.60 7.69 2dsmA15 GLU 66 HA 0.05 0.02 0.45 -0.75 4.29 4.07 2dsmA15 GLU 66 HB2 0.01 0.05 0.12 -0.04 2.09 2.22 2dsmA15 GLU 66 HB3 0.00 0.03 0.05 -0.04 1.99 2.03 2dsmA15 GLU 66 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2dsmA15 GLU 66 HG3 0.03 -0.13 0.00 -0.04 2.34 2.20 2dsmA15 HIS 67 H 0.11 0.30 0.22 -0.55 8.41 8.50 2dsmA15 HIS 67 HA -0.16 0.19 0.68 -0.75 4.63 4.59 2dsmA15 HIS 67 HB2 -0.03 0.10 -0.04 -0.04 3.26 3.26 2dsmA15 HIS 67 HB3 -0.06 -0.05 0.23 -0.04 3.20 3.27 2dsmA15 HIS 67 HD2 -0.08 -0.05 0.00 -0.04 6.97 6.80 2dsmA15 HIS 67 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2dsmA15 HIS 68 H 0.02 0.20 -0.15 -0.55 8.41 7.93 2dsmA15 HIS 68 HA 0.06 0.15 0.89 -0.75 4.63 4.97 2dsmA15 HIS 68 HB2 0.04 -0.01 0.05 -0.04 3.26 3.30 2dsmA15 HIS 68 HB3 0.04 0.03 0.18 -0.04 3.20 3.41 2dsmA15 HIS 68 HD2 0.08 -0.00 -0.08 -0.04 6.97 6.93 2dsmA15 HIS 68 HE1 0.10 0.03 0.02 -0.04 7.75 7.87 2dsmA15 HIS 69 H -0.01 0.31 0.05 -0.55 8.41 8.21 2dsmA15 HIS 69 HA -0.02 0.24 0.73 -0.75 4.63 4.83 2dsmA15 HIS 69 HB2 0.03 0.02 -0.00 -0.04 3.26 3.28 2dsmA15 HIS 69 HB3 0.03 -0.01 0.17 -0.04 3.20 3.34 2dsmA15 HIS 69 HD2 0.03 0.29 -0.11 -0.04 6.97 7.13 2dsmA15 HIS 69 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.64 2dsmA15 HIS 70 H -0.27 0.10 -0.05 -0.55 8.41 7.64 2dsmA15 HIS 70 HA 0.00 0.04 0.70 -0.75 4.63 4.62 2dsmA15 HIS 70 HB2 -0.06 0.02 0.10 -0.04 3.26 3.28 2dsmA15 HIS 70 HB3 -0.20 0.03 0.21 -0.04 3.20 3.19 2dsmA15 HIS 70 HD2 0.01 -0.03 0.01 -0.04 6.97 6.92 2dsmA15 HIS 70 HE1 -0.01 0.02 -0.09 -0.04 7.75 7.64 2dsmA15 HIS 71 H -0.07 0.22 0.19 -0.55 8.41 8.21 2dsmA15 HIS 71 HA -0.24 0.23 0.65 -0.75 4.63 4.52 2dsmA15 HIS 71 HB2 -0.11 0.01 -0.09 -0.04 3.26 3.04 2dsmA15 HIS 71 HB3 -0.28 0.00 -0.02 -0.04 3.20 2.85 2dsmA15 HIS 71 HD2 -0.05 0.04 0.08 -0.04 6.97 6.99 2dsmA15 HIS 71 HE1 -0.10 -0.01 0.01 -0.04 7.75 7.61 2dsmA15 HIS 72 H -0.26 -0.09 0.11 -0.55 8.41 7.62 2dsmA15 HIS 72 HA -0.24 0.28 0.66 -0.75 4.63 4.57 2dsmA15 HIS 72 HB2 -0.08 0.00 0.09 -0.04 3.26 3.24 2dsmA15 HIS 72 HB3 -0.08 0.04 0.08 -0.04 3.20 3.19 2dsmA15 HIS 72 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 2dsmA15 HIS 72 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.68