============================================================================= 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 26.815 -13.404 15.987 -99.200 -91.000 TRP6 11 1.020 27.021 -13.245 18.329 -99.200 -91.000 HIS 12 0.900 33.595 -11.252 14.927 -99.200 -91.000 PHE 24 1.000 16.312 5.638 -14.076 -99.200 -91.000 TYR 25 0.840 21.319 7.630 -16.497 -99.200 -91.000 TYR 35 0.840 22.938 12.335 -3.309 -99.200 -91.000 TYR 51 0.840 14.792 10.319 -13.086 -99.200 -91.000 PHE 58 1.000 8.140 17.114 -7.579 -99.200 -91.000 PHE 60 1.000 3.208 13.126 -9.667 -99.200 -91.000 HIS 67 0.900 -7.045 3.950 -12.459 -99.200 -91.000 HIS 68 0.900 1.206 1.524 -11.608 -99.200 -91.000 HIS 69 0.900 2.717 2.363 -18.478 -99.200 -91.000 HIS 70 0.900 -2.680 9.002 -18.664 -99.200 -91.000 HIS 71 0.900 -8.259 3.673 -20.825 -99.200 -91.000 HIS 72 0.900 -0.303 6.471 -26.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA2 MET 1 HA -0.00 -0.00 0.18 -0.75 4.52 3.95 2dsmA2 MET 1 HB2 -0.00 -0.08 0.07 -0.04 2.15 2.10 2dsmA2 MET 1 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.97 2dsmA2 MET 1 HG2 -0.00 0.01 0.02 -0.04 2.63 2.61 2dsmA2 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 2dsmA2 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2dsmA2 VAL 2 H -0.00 0.19 -0.07 -0.55 8.24 7.81 2dsmA2 VAL 2 HA -0.00 0.19 0.91 -0.75 4.13 4.47 2dsmA2 VAL 2 HB -0.00 0.02 -0.13 -0.04 2.12 1.97 2dsmA2 VAL 2 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 2dsmA2 VAL 2 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 2dsmA2 GLU 3 H -0.00 0.13 -0.20 -0.55 8.60 7.98 2dsmA2 GLU 3 HA -0.00 0.18 0.60 -0.75 4.29 4.31 2dsmA2 GLU 3 HB2 -0.00 -0.10 0.08 -0.04 2.09 2.03 2dsmA2 GLU 3 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2dsmA2 GLU 3 HG2 -0.00 0.09 0.00 -0.04 2.34 2.39 2dsmA2 GLU 3 HG3 -0.00 -0.10 -0.45 -0.04 2.34 1.76 2dsmA2 ASN 4 H -0.00 0.15 -0.05 -0.55 8.53 8.08 2dsmA2 ASN 4 HA -0.00 0.17 0.49 -0.75 4.76 4.67 2dsmA2 ASN 4 HB2 -0.00 0.12 -0.09 -0.04 2.88 2.87 2dsmA2 ASN 4 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 2dsmA2 ASN 4 HD21 -0.00 0.06 0.05 -0.04 7.03 7.10 2dsmA2 ASN 4 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2dsmA2 PRO 5 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2dsmA2 PRO 5 HB2 -0.00 -0.03 0.17 -0.04 2.28 2.37 2dsmA2 PRO 5 HB3 -0.00 0.08 0.07 -0.04 2.02 2.13 2dsmA2 PRO 5 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2dsmA2 PRO 5 HG3 -0.00 0.13 0.06 -0.04 2.03 2.18 2dsmA2 PRO 5 HD2 -0.00 0.12 0.13 -0.04 3.68 3.89 2dsmA2 PRO 5 HD3 -0.00 0.12 -0.02 -0.04 3.65 3.70 2dsmA2 MET 6 H 0.00 0.22 0.21 -0.55 8.47 8.36 2dsmA2 MET 6 HA 0.00 0.08 0.47 -0.75 4.52 4.31 2dsmA2 MET 6 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2dsmA2 MET 6 HB3 0.00 0.06 0.10 -0.04 2.03 2.15 2dsmA2 MET 6 HG2 0.00 0.01 0.16 -0.04 2.63 2.76 2dsmA2 MET 6 HG3 0.00 -0.00 0.14 -0.04 2.56 2.66 2dsmA2 MET 6 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2dsmA2 VAL 7 H 0.00 0.65 0.16 -0.55 8.24 8.49 2dsmA2 VAL 7 HA 0.00 0.14 0.65 -0.75 4.13 4.17 2dsmA2 VAL 7 HB -0.00 -0.01 0.08 -0.04 2.12 2.14 2dsmA2 VAL 7 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2dsmA2 VAL 7 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 2dsmA2 ILE 8 H 0.00 0.09 -0.15 -0.55 8.25 7.65 2dsmA2 ILE 8 HA -0.01 0.22 0.91 -0.75 4.18 4.54 2dsmA2 ILE 8 HB -0.01 0.04 -0.06 -0.04 1.89 1.82 2dsmA2 ILE 8 HG12 0.02 -0.07 -0.16 -0.04 1.49 1.25 2dsmA2 ILE 8 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.11 2dsmA2 ILE 8 HG23 0.00 -0.00 0.11 -0.04 0.93 0.99 2dsmA2 ILE 8 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2dsmA2 ASN 9 H -0.01 0.28 -0.18 -0.55 8.53 8.07 2dsmA2 ASN 9 HA -0.00 0.18 0.82 -0.75 4.76 5.00 2dsmA2 ASN 9 HB2 0.01 0.03 -0.03 -0.04 2.88 2.84 2dsmA2 ASN 9 HB3 0.01 0.01 0.15 -0.04 2.79 2.92 2dsmA2 ASN 9 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 2dsmA2 ASN 9 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.61 2dsmA2 ASN 10 H -0.10 0.21 -0.13 -0.55 8.53 7.98 2dsmA2 ASN 10 HA -0.15 0.16 0.73 -0.75 4.76 4.74 2dsmA2 ASN 10 HB2 -0.18 -0.03 -0.08 -0.04 2.88 2.54 2dsmA2 ASN 10 HB3 -0.37 0.02 -0.06 -0.04 2.79 2.34 2dsmA2 ASN 10 HD21 -0.21 -0.04 -0.06 -0.04 7.03 6.67 2dsmA2 ASN 10 HD22 -0.71 0.01 -0.01 -0.04 7.74 6.99 2dsmA2 TRP 11 H -0.31 0.13 0.13 -0.55 7.97 7.37 2dsmA2 TRP 11 HA -0.19 0.06 0.53 -0.75 4.62 4.27 2dsmA2 TRP 11 HB2 -0.06 -0.00 -0.05 -0.04 3.23 3.07 2dsmA2 TRP 11 HB3 -0.08 0.04 0.05 -0.04 3.23 3.20 2dsmA2 TRP 11 HD1 -0.06 0.03 0.09 -0.04 7.22 7.24 2dsmA2 TRP 11 HE1 -0.03 0.02 0.03 -0.04 10.20 10.18 2dsmA2 TRP 11 HE3 -0.01 -0.01 -0.29 -0.04 7.59 7.24 2dsmA2 TRP 11 HZ2 -0.01 0.00 0.00 -0.04 7.44 7.40 2dsmA2 TRP 11 HZ3 0.01 0.02 -0.07 -0.04 7.13 7.05 2dsmA2 TRP 11 HH2 0.00 0.00 -0.02 -0.04 7.19 7.14 2dsmA2 HIS 12 H 0.09 -0.02 0.23 -0.55 8.41 8.17 2dsmA2 HIS 12 HA -0.02 0.21 0.81 -0.75 4.63 4.88 2dsmA2 HIS 12 HB2 0.01 -0.01 0.03 -0.04 3.26 3.25 2dsmA2 HIS 12 HB3 -0.02 -0.00 0.09 -0.04 3.20 3.23 2dsmA2 HIS 12 HD2 -0.24 0.04 -0.06 -0.04 6.97 6.67 2dsmA2 HIS 12 HE1 -0.07 -0.05 -0.03 -0.04 7.75 7.56 2dsmA2 ASP 13 H 0.18 -0.12 0.11 -0.55 8.40 8.03 2dsmA2 ASP 13 HA 0.13 0.11 0.54 -0.75 4.63 4.65 2dsmA2 ASP 13 HB2 0.10 0.22 -0.11 -0.04 2.71 2.88 2dsmA2 ASP 13 HB3 0.09 -0.08 -0.03 -0.04 2.70 2.63 2dsmA2 LYS 14 H 0.10 0.24 0.24 -0.55 8.42 8.44 2dsmA2 LYS 14 HA 0.06 0.11 0.48 -0.75 4.32 4.22 2dsmA2 LYS 14 HB2 0.03 0.03 0.19 -0.04 1.87 2.08 2dsmA2 LYS 14 HB3 0.04 0.15 0.02 -0.04 1.79 1.95 2dsmA2 LYS 14 HG2 0.05 -0.09 -0.22 -0.04 1.46 1.15 2dsmA2 LYS 14 HG3 0.04 0.01 -0.24 -0.04 1.46 1.23 2dsmA2 LYS 14 HD2 0.02 0.08 -0.06 -0.04 1.69 1.70 2dsmA2 LYS 14 HD3 0.03 0.02 -0.06 -0.04 1.68 1.62 2dsmA2 LYS 14 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.85 2dsmA2 LYS 14 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2dsmA2 LEU 15 H 0.03 0.21 0.18 -0.55 8.37 8.25 2dsmA2 LEU 15 HA 0.04 0.18 0.94 -0.75 4.35 4.75 2dsmA2 LEU 15 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 2dsmA2 LEU 15 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.57 2dsmA2 LEU 15 HG 0.01 0.24 -0.14 -0.04 1.64 1.72 2dsmA2 LEU 15 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2dsmA2 LEU 15 HD23 0.01 -0.04 0.05 -0.04 0.89 0.88 2dsmA2 THR 16 H 0.02 0.09 0.11 -0.55 8.28 7.95 2dsmA2 THR 16 HA 0.02 0.13 0.46 -0.75 4.39 4.25 2dsmA2 THR 16 HB 0.02 0.04 0.07 -0.04 4.32 4.40 2dsmA2 THR 16 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2dsmA2 GLU 17 H 0.01 0.05 0.09 -0.55 8.60 8.20 2dsmA2 GLU 17 HA -0.00 -0.10 0.37 -0.75 4.29 3.80 2dsmA2 GLU 17 HB2 0.00 0.29 0.21 -0.04 2.09 2.54 2dsmA2 GLU 17 HB3 -0.00 0.01 0.06 -0.04 1.99 2.03 2dsmA2 GLU 17 HG2 0.00 -0.08 -0.12 -0.04 2.34 2.11 2dsmA2 GLU 17 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 2dsmA2 THR 18 H -0.00 -0.05 0.07 -0.55 8.28 7.75 2dsmA2 THR 18 HA 0.00 0.31 0.91 -0.75 4.39 4.87 2dsmA2 THR 18 HB 0.00 -0.09 0.11 -0.04 4.32 4.30 2dsmA2 THR 18 HG23 0.00 0.01 -0.11 -0.04 1.22 1.09 2dsmA2 ASP 19 H -0.00 -0.02 0.02 -0.55 8.40 7.85 2dsmA2 ASP 19 HA -0.01 0.28 0.90 -0.75 4.63 5.05 2dsmA2 ASP 19 HB2 0.00 0.04 -0.12 -0.04 2.71 2.59 2dsmA2 ASP 19 HB3 -0.00 -0.04 0.18 -0.04 2.70 2.80 2dsmA2 VAL 20 H -0.02 0.28 -0.10 -0.55 8.24 7.85 2dsmA2 VAL 20 HA -0.04 0.21 1.01 -0.75 4.13 4.56 2dsmA2 VAL 20 HB -0.02 0.03 0.03 -0.04 2.12 2.13 2dsmA2 VAL 20 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.86 2dsmA2 VAL 20 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.76 2dsmA2 GLN 21 H -0.07 0.38 0.26 -0.55 8.47 8.49 2dsmA2 GLN 21 HA -0.06 0.20 0.83 -0.75 4.36 4.58 2dsmA2 GLN 21 HB2 -0.14 -0.02 -0.01 -0.04 2.15 1.94 2dsmA2 GLN 21 HB3 -0.08 0.08 -0.19 -0.04 2.02 1.79 2dsmA2 GLN 21 HG2 -0.13 0.03 -0.06 -0.04 2.40 2.20 2dsmA2 GLN 21 HG3 -0.26 -0.10 -0.16 -0.04 2.39 1.84 2dsmA2 GLN 21 HE21 -0.80 -0.10 -0.25 -0.04 6.97 5.78 2dsmA2 GLN 21 HE22 -0.67 0.02 -0.19 -0.04 7.69 6.81 2dsmA2 ILE 22 H -0.06 0.30 0.17 -0.55 8.25 8.12 2dsmA2 ILE 22 HA -0.06 -0.08 0.85 -0.75 4.18 4.13 2dsmA2 ILE 22 HB -0.03 0.10 -0.01 -0.04 1.89 1.91 2dsmA2 ILE 22 HG12 -0.03 0.01 -0.19 -0.04 1.49 1.24 2dsmA2 ILE 22 HG13 -0.03 -0.05 -0.41 -0.04 1.21 0.67 2dsmA2 ILE 22 HG23 -0.02 0.05 -0.22 -0.04 0.93 0.71 2dsmA2 ILE 22 HD13 -0.02 0.04 -0.14 -0.04 0.88 0.72 2dsmA2 ASP 23 H -0.02 -0.03 -0.01 -0.55 8.40 7.80 2dsmA2 ASP 23 HA 0.01 0.24 0.44 -0.75 4.63 4.56 2dsmA2 ASP 23 HB2 0.06 -0.10 0.16 -0.04 2.71 2.80 2dsmA2 ASP 23 HB3 0.00 0.05 -0.02 -0.04 2.70 2.70 2dsmA2 PHE 24 H 0.21 0.18 0.35 -0.55 8.34 8.53 2dsmA2 PHE 24 HA 0.01 0.17 0.44 -0.75 4.62 4.48 2dsmA2 PHE 24 HB2 -0.14 0.06 0.11 -0.04 3.15 3.14 2dsmA2 PHE 24 HB3 0.18 -0.09 0.13 -0.04 3.06 3.24 2dsmA2 PHE 24 HD2 -0.04 -0.03 -0.05 -0.04 7.28 7.11 2dsmA2 PHE 24 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 2dsmA2 PHE 24 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 2dsmA2 TYR 25 H 0.38 -0.11 -0.15 -0.55 8.29 7.86 2dsmA2 TYR 25 HA -0.08 0.24 0.46 -0.75 4.56 4.43 2dsmA2 TYR 25 HB2 0.04 -0.16 0.04 -0.04 3.06 2.93 2dsmA2 TYR 25 HB3 0.02 0.11 0.04 -0.04 2.98 3.11 2dsmA2 TYR 25 HD2 0.16 -0.09 0.00 -0.04 7.15 7.19 2dsmA2 TYR 25 HE2 0.20 0.03 -0.00 -0.04 6.85 7.03 2dsmA2 GLY 26 H 0.05 -0.00 -0.52 -0.55 8.43 7.40 2dsmA2 GLY 26 HA2 -0.02 0.06 0.15 -0.51 4.01 3.68 2dsmA2 GLY 26 HA3 -0.04 0.18 0.31 -0.51 4.01 3.95 2dsmA2 ASP 27 H 0.04 -0.20 -0.14 -0.55 8.40 7.55 2dsmA2 ASP 27 HA 0.01 0.31 0.87 -0.75 4.63 5.06 2dsmA2 ASP 27 HB2 0.03 0.04 -0.01 -0.04 2.71 2.73 2dsmA2 ASP 27 HB3 0.01 -0.26 0.20 -0.04 2.70 2.61 2dsmA2 GLU 28 H -0.01 0.11 0.14 -0.55 8.60 8.29 2dsmA2 GLU 28 HA -0.03 0.05 0.36 -0.75 4.29 3.92 2dsmA2 GLU 28 HB2 -0.02 0.34 0.17 -0.04 2.09 2.54 2dsmA2 GLU 28 HB3 -0.02 -0.07 -0.07 -0.04 1.99 1.80 2dsmA2 GLU 28 HG2 -0.04 -0.01 -0.09 -0.04 2.34 2.17 2dsmA2 GLU 28 HG3 -0.03 0.04 0.09 -0.04 2.34 2.40 2dsmA2 VAL 29 H -0.08 0.88 0.36 -0.55 8.24 8.85 2dsmA2 VAL 29 HA -0.08 0.11 0.98 -0.75 4.13 4.39 2dsmA2 VAL 29 HB -0.26 0.03 -0.26 -0.04 2.12 1.58 2dsmA2 VAL 29 HG13 -0.61 0.01 -0.28 -0.04 0.97 0.05 2dsmA2 VAL 29 HG23 -0.11 -0.08 -0.32 -0.04 0.95 0.40 2dsmA2 THR 30 H -0.04 0.14 0.16 -0.55 8.28 7.98 2dsmA2 THR 30 HA -0.05 0.32 0.92 -0.75 4.39 4.83 2dsmA2 THR 30 HB -0.00 0.07 0.16 -0.04 4.32 4.51 2dsmA2 THR 30 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.07 2dsmA2 PRO 31 HA 0.14 0.11 0.38 -0.51 4.44 4.56 2dsmA2 PRO 31 HB2 0.03 0.04 -0.00 -0.04 2.28 2.30 2dsmA2 PRO 31 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 2dsmA2 PRO 31 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 2dsmA2 PRO 31 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2dsmA2 PRO 31 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 2dsmA2 PRO 31 HD3 -0.01 0.23 0.26 -0.04 3.65 4.09 2dsmA2 VAL 32 H 0.03 -0.02 -0.65 -0.55 8.24 7.05 2dsmA2 VAL 32 HA 0.03 0.23 0.79 -0.75 4.13 4.42 2dsmA2 VAL 32 HB 0.02 0.02 0.13 -0.04 2.12 2.25 2dsmA2 VAL 32 HG13 0.01 0.00 -0.06 -0.04 0.97 0.89 2dsmA2 VAL 32 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.80 2dsmA2 ASP 33 H 0.07 0.56 -0.14 -0.55 8.40 8.35 2dsmA2 ASP 33 HA 0.05 0.13 0.88 -0.75 4.63 4.93 2dsmA2 ASP 33 HB2 0.06 0.10 0.17 -0.04 2.71 3.00 2dsmA2 ASP 33 HB3 0.06 -0.05 0.02 -0.04 2.70 2.69 2dsmA2 ASP 34 H 0.05 0.14 0.15 -0.55 8.40 8.19 2dsmA2 ASP 34 HA 0.02 0.21 0.75 -0.75 4.63 4.85 2dsmA2 ASP 34 HB2 0.01 -0.09 0.24 -0.04 2.71 2.83 2dsmA2 ASP 34 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2dsmA2 TYR 35 H -0.13 0.38 0.23 -0.55 8.29 8.22 2dsmA2 TYR 35 HA -0.02 -0.00 1.01 -0.75 4.56 4.79 2dsmA2 TYR 35 HB2 -0.02 -0.06 -0.27 -0.04 3.06 2.67 2dsmA2 TYR 35 HB3 -0.01 -0.05 -0.38 -0.04 2.98 2.50 2dsmA2 TYR 35 HD2 -0.01 0.10 -0.28 -0.04 7.15 6.91 2dsmA2 TYR 35 HE2 -0.01 0.03 -0.15 -0.04 6.85 6.68 2dsmA2 VAL 36 H 0.10 0.76 0.29 -0.55 8.24 8.84 2dsmA2 VAL 36 HA -0.13 0.19 0.82 -0.75 4.13 4.25 2dsmA2 VAL 36 HB -0.00 -0.04 0.02 -0.04 2.12 2.06 2dsmA2 VAL 36 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 2dsmA2 VAL 36 HG23 -0.06 0.00 -0.21 -0.04 0.95 0.64 2dsmA2 ILE 37 H -0.00 0.23 0.09 -0.55 8.25 8.02 2dsmA2 ILE 37 HA 0.04 0.23 0.93 -0.75 4.18 4.62 2dsmA2 ILE 37 HB 0.03 0.02 0.03 -0.04 1.89 1.93 2dsmA2 ILE 37 HG12 0.20 -0.03 -0.25 -0.04 1.49 1.36 2dsmA2 ILE 37 HG13 0.21 -0.05 -0.17 -0.04 1.21 1.16 2dsmA2 ILE 37 HG23 0.04 -0.02 -0.53 -0.04 0.93 0.37 2dsmA2 ILE 37 HD13 0.15 0.03 -0.12 -0.04 0.88 0.90 2dsmA2 ASP 38 H -0.02 0.71 0.18 -0.55 8.40 8.72 2dsmA2 ASP 38 HA 0.10 0.20 0.91 -0.75 4.63 5.08 2dsmA2 ASP 38 HB2 0.12 0.03 -0.01 -0.04 2.71 2.81 2dsmA2 ASP 38 HB3 0.11 0.04 0.20 -0.04 2.70 3.01 2dsmA2 GLY 39 H 0.03 0.37 -0.08 -0.55 8.43 8.20 2dsmA2 GLY 39 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 2dsmA2 GLY 39 HA3 0.06 0.12 0.13 -0.51 4.01 3.81 2dsmA2 GLY 40 H 0.04 0.07 -0.90 -0.55 8.43 7.09 2dsmA2 GLY 40 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 2dsmA2 GLY 40 HA3 0.03 0.17 0.30 -0.51 4.01 4.00 2dsmA2 GLU 41 H 0.05 0.27 -0.04 -0.55 8.60 8.33 2dsmA2 GLU 41 HA 0.04 0.17 0.74 -0.75 4.29 4.48 2dsmA2 GLU 41 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2dsmA2 GLU 41 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 2dsmA2 GLU 41 HG2 0.11 -0.01 -0.06 -0.04 2.34 2.34 2dsmA2 GLU 41 HG3 0.22 0.03 0.01 -0.04 2.34 2.56 2dsmA2 ILE 42 H 0.02 0.26 0.16 -0.55 8.25 8.14 2dsmA2 ILE 42 HA 0.05 0.11 0.62 -0.75 4.18 4.20 2dsmA2 ILE 42 HB -0.03 0.21 0.06 -0.04 1.89 2.09 2dsmA2 ILE 42 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.30 2dsmA2 ILE 42 HG13 0.00 0.10 -0.04 -0.04 1.21 1.23 2dsmA2 ILE 42 HG23 -0.07 -0.05 -0.34 -0.04 0.93 0.42 2dsmA2 ILE 42 HD13 -0.13 0.02 -0.09 -0.04 0.88 0.63 2dsmA2 ILE 43 H 0.05 0.71 0.26 -0.55 8.25 8.72 2dsmA2 ILE 43 HA 0.02 -0.15 0.81 -0.75 4.18 4.11 2dsmA2 ILE 43 HB -0.07 0.03 0.10 -0.04 1.89 1.90 2dsmA2 ILE 43 HG12 -0.99 0.02 -0.07 -0.04 1.49 0.42 2dsmA2 ILE 43 HG13 -0.38 0.11 -0.51 -0.04 1.21 0.39 2dsmA2 ILE 43 HG23 0.03 0.02 -0.12 -0.04 0.93 0.81 2dsmA2 ILE 43 HD13 -0.35 0.04 -0.05 -0.04 0.88 0.49 2dsmA2 LEU 44 H 0.02 0.04 0.13 -0.55 8.37 8.01 2dsmA2 LEU 44 HA 0.09 0.23 0.70 -0.75 4.35 4.61 2dsmA2 LEU 44 HB2 -0.05 -0.08 0.14 -0.04 1.64 1.60 2dsmA2 LEU 44 HB3 -0.00 0.08 0.17 -0.04 1.64 1.85 2dsmA2 LEU 44 HG 0.00 -0.15 0.10 -0.04 1.64 1.55 2dsmA2 LEU 44 HD13 -0.02 0.04 0.06 -0.04 0.93 0.96 2dsmA2 LEU 44 HD23 0.03 0.06 -0.01 -0.04 0.89 0.92 2dsmA2 ARG 45 H 0.03 0.92 0.44 -0.55 8.46 9.30 2dsmA2 ARG 45 HA 0.00 0.05 0.40 -0.75 4.34 4.05 2dsmA2 ARG 45 HB2 0.00 0.09 0.14 -0.04 1.90 2.09 2dsmA2 ARG 45 HB3 -0.00 0.04 0.07 -0.04 1.80 1.87 2dsmA2 ARG 45 HG2 -0.01 -0.03 -0.30 -0.04 1.67 1.29 2dsmA2 ARG 45 HG3 -0.02 0.05 -0.06 -0.04 1.67 1.60 2dsmA2 ARG 45 HD2 -0.00 -0.06 -0.07 -0.04 3.22 3.05 2dsmA2 ARG 45 HD3 -0.02 0.06 -0.08 -0.04 3.22 3.14 2dsmA2 GLU 46 H -0.02 0.01 -0.54 -0.55 8.60 7.50 2dsmA2 GLU 46 HA -0.03 0.23 0.65 -0.75 4.29 4.39 2dsmA2 GLU 46 HB2 -0.06 -0.05 0.02 -0.04 2.09 1.96 2dsmA2 GLU 46 HB3 -0.05 0.08 0.10 -0.04 1.99 2.08 2dsmA2 GLU 46 HG2 -0.02 0.07 -0.02 -0.04 2.34 2.33 2dsmA2 GLU 46 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.23 2dsmA2 ASN 47 H -0.07 0.31 -0.21 -0.55 8.53 8.01 2dsmA2 ASN 47 HA -0.17 0.27 0.90 -0.75 4.76 5.01 2dsmA2 ASN 47 HB2 -0.23 -0.08 0.10 -0.04 2.88 2.62 2dsmA2 ASN 47 HB3 -0.71 0.03 0.11 -0.04 2.79 2.18 2dsmA2 ASN 47 HD21 -0.32 -0.18 0.04 -0.04 7.03 6.53 2dsmA2 ASN 47 HD22 -0.32 0.10 -0.03 -0.04 7.74 7.45 2dsmA2 LEU 48 H -0.02 0.25 -0.02 -0.55 8.37 8.03 2dsmA2 LEU 48 HA 0.06 0.02 0.31 -0.75 4.35 3.99 2dsmA2 LEU 48 HB2 0.01 0.12 -0.10 -0.04 1.64 1.63 2dsmA2 LEU 48 HB3 0.02 0.05 0.05 -0.04 1.64 1.71 2dsmA2 LEU 48 HG 0.06 -0.03 -0.19 -0.04 1.64 1.43 2dsmA2 LEU 48 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2dsmA2 LEU 48 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 2dsmA2 GLU 49 H 0.02 0.19 -0.30 -0.55 8.60 7.97 2dsmA2 GLU 49 HA 0.04 0.09 0.28 -0.75 4.29 3.94 2dsmA2 GLU 49 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 2dsmA2 GLU 49 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 2dsmA2 GLU 49 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 2dsmA2 GLU 49 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2dsmA2 ARG 50 H 0.06 0.15 -0.31 -0.55 8.46 7.81 2dsmA2 ARG 50 HA 0.05 0.12 0.37 -0.75 4.34 4.12 2dsmA2 ARG 50 HB2 0.08 0.01 0.07 -0.04 1.90 2.01 2dsmA2 ARG 50 HB3 0.15 0.08 0.08 -0.04 1.80 2.08 2dsmA2 ARG 50 HG2 0.13 0.01 -0.01 -0.04 1.67 1.76 2dsmA2 ARG 50 HG3 0.10 -0.01 -0.17 -0.04 1.67 1.55 2dsmA2 ARG 50 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 2dsmA2 ARG 50 HD3 0.03 -0.02 0.08 -0.04 3.22 3.27 2dsmA2 TYR 51 H 0.19 0.27 -0.27 -0.55 8.29 7.92 2dsmA2 TYR 51 HA -0.05 0.07 0.40 -0.75 4.56 4.23 2dsmA2 TYR 51 HB2 0.03 0.06 0.12 -0.04 3.06 3.23 2dsmA2 TYR 51 HB3 -0.01 0.05 0.14 -0.04 2.98 3.12 2dsmA2 TYR 51 HD2 -0.20 -0.00 -0.06 -0.04 7.15 6.85 2dsmA2 TYR 51 HE2 -1.03 0.03 0.03 -0.04 6.85 5.84 2dsmA2 LEU 52 H 0.13 0.78 -0.03 -0.55 8.37 8.70 2dsmA2 LEU 52 HA 0.04 -0.17 0.52 -0.75 4.35 3.98 2dsmA2 LEU 52 HB2 0.05 0.13 0.05 -0.04 1.64 1.83 2dsmA2 LEU 52 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 2dsmA2 LEU 52 HG 0.10 0.10 0.01 -0.04 1.64 1.81 2dsmA2 LEU 52 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2dsmA2 LEU 52 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.92 2dsmA2 ARG 53 H 0.02 0.22 -0.52 -0.55 8.46 7.62 2dsmA2 ARG 53 HA -0.01 0.09 0.51 -0.75 4.34 4.18 2dsmA2 ARG 53 HB2 0.01 0.10 0.10 -0.04 1.90 2.07 2dsmA2 ARG 53 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 2dsmA2 ARG 53 HG2 -0.00 0.04 0.11 -0.04 1.67 1.77 2dsmA2 ARG 53 HG3 0.01 -0.05 0.02 -0.04 1.67 1.60 2dsmA2 ARG 53 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2dsmA2 ARG 53 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 2dsmA2 GLU 54 H -0.08 0.15 -0.41 -0.55 8.60 7.71 2dsmA2 GLU 54 HA -0.07 0.14 0.77 -0.75 4.29 4.37 2dsmA2 GLU 54 HB2 -0.28 -0.04 0.23 -0.04 2.09 1.96 2dsmA2 GLU 54 HB3 -0.16 -0.04 0.03 -0.04 1.99 1.78 2dsmA2 GLU 54 HG2 -0.05 0.31 0.05 -0.04 2.34 2.61 2dsmA2 GLU 54 HG3 -0.08 -0.09 -0.01 -0.04 2.34 2.12 2dsmA2 GLN 55 H -0.27 0.59 0.20 -0.55 8.47 8.44 2dsmA2 GLN 55 HA -0.14 0.17 0.57 -0.75 4.36 4.21 2dsmA2 GLN 55 HB2 -0.40 0.02 0.09 -0.04 2.15 1.82 2dsmA2 GLN 55 HB3 -0.37 -0.05 0.24 -0.04 2.02 1.80 2dsmA2 GLN 55 HG2 -0.13 -0.62 -0.03 -0.04 2.40 1.57 2dsmA2 GLN 55 HG3 -0.12 0.11 -0.01 -0.04 2.39 2.33 2dsmA2 GLN 55 HE21 0.14 -0.19 0.03 -0.04 6.97 6.91 2dsmA2 GLN 55 HE22 0.15 0.05 0.01 -0.04 7.69 7.86 2dsmA2 LEU 56 H -0.09 0.10 0.16 -0.55 8.37 7.99 2dsmA2 LEU 56 HA -0.04 -0.11 0.33 -0.75 4.35 3.78 2dsmA2 LEU 56 HB2 -0.04 0.52 0.08 -0.04 1.64 2.16 2dsmA2 LEU 56 HB3 -0.08 0.16 0.14 -0.04 1.64 1.81 2dsmA2 LEU 56 HG -0.07 -0.06 0.16 -0.04 1.64 1.64 2dsmA2 LEU 56 HD13 0.05 -0.03 0.05 -0.04 0.93 0.95 2dsmA2 LEU 56 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2dsmA2 GLY 57 H -0.21 -0.06 -0.25 -0.55 8.43 7.37 2dsmA2 GLY 57 HA2 -0.63 0.25 0.80 -0.51 4.01 3.92 2dsmA2 GLY 57 HA3 -0.23 0.07 0.11 -0.51 4.01 3.46 2dsmA2 PHE 58 H -0.18 -0.11 -0.06 -0.55 8.34 7.44 2dsmA2 PHE 58 HA -0.11 -0.10 0.03 -0.75 4.62 3.69 2dsmA2 PHE 58 HB2 -0.40 0.23 0.04 -0.04 3.15 2.98 2dsmA2 PHE 58 HB3 -0.15 -0.07 0.12 -0.04 3.06 2.92 2dsmA2 PHE 58 HD2 -0.12 -0.03 -0.12 -0.04 7.28 6.98 2dsmA2 PHE 58 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 2dsmA2 PHE 58 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 2dsmA2 GLU 59 H 0.03 0.13 0.13 -0.55 8.60 8.34 2dsmA2 GLU 59 HA -0.03 0.16 0.84 -0.75 4.29 4.50 2dsmA2 GLU 59 HB2 0.02 -0.04 0.02 -0.04 2.09 2.05 2dsmA2 GLU 59 HB3 0.01 0.00 0.26 -0.04 1.99 2.22 2dsmA2 GLU 59 HG2 0.03 0.04 -0.02 -0.04 2.34 2.36 2dsmA2 GLU 59 HG3 0.04 -0.04 -0.28 -0.04 2.34 2.02 2dsmA2 PHE 60 H 0.00 0.23 0.01 -0.55 8.34 8.03 2dsmA2 PHE 60 HA 0.05 0.11 0.68 -0.75 4.62 4.70 2dsmA2 PHE 60 HB2 -0.00 -0.00 0.15 -0.04 3.15 3.26 2dsmA2 PHE 60 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.97 2dsmA2 PHE 60 HD2 0.00 -0.04 -0.02 -0.04 7.28 7.17 2dsmA2 PHE 60 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.26 2dsmA2 PHE 60 HZ -0.12 -0.03 0.02 -0.04 7.32 7.15 2dsmA2 LYS 61 H 0.15 0.27 0.08 -0.55 8.42 8.37 2dsmA2 LYS 61 HA 0.08 0.21 0.93 -0.75 4.32 4.78 2dsmA2 LYS 61 HB2 0.06 0.01 0.16 -0.04 1.87 2.05 2dsmA2 LYS 61 HB3 0.05 0.05 0.00 -0.04 1.79 1.85 2dsmA2 LYS 61 HG2 0.07 0.08 -0.24 -0.04 1.46 1.33 2dsmA2 LYS 61 HG3 0.06 0.00 -0.32 -0.04 1.46 1.16 2dsmA2 LYS 61 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.66 2dsmA2 LYS 61 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 2dsmA2 LYS 61 HE2 0.04 -0.00 -0.08 -0.04 2.99 2.91 2dsmA2 LYS 61 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2dsmA2 ASN 62 H 0.03 0.28 -0.13 -0.55 8.53 8.17 2dsmA2 ASN 62 HA 0.03 0.15 0.65 -0.75 4.76 4.84 2dsmA2 ASN 62 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 2dsmA2 ASN 62 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 2dsmA2 ASN 62 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.95 2dsmA2 ASN 62 HD22 -0.07 0.03 -0.08 -0.04 7.74 7.58 2dsmA2 ALA 63 H 0.03 0.55 -0.13 -0.55 8.40 8.30 2dsmA2 ALA 63 HA 0.02 0.07 0.34 -0.75 4.34 4.01 2dsmA2 ALA 63 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2dsmA2 GLN 64 H -0.00 0.22 0.45 -0.55 8.47 8.59 2dsmA2 GLN 64 HA 0.01 0.16 0.63 -0.75 4.36 4.40 2dsmA2 GLN 64 HB2 0.00 -0.00 0.13 -0.04 2.15 2.24 2dsmA2 GLN 64 HB3 0.01 0.06 -0.22 -0.04 2.02 1.83 2dsmA2 GLN 64 HG2 -0.00 -0.06 -0.05 -0.04 2.40 2.24 2dsmA2 GLN 64 HG3 -0.01 0.00 -0.15 -0.04 2.39 2.19 2dsmA2 GLN 64 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 2dsmA2 GLN 64 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2dsmA2 LEU 65 H -0.02 0.53 0.21 -0.55 8.37 8.55 2dsmA2 LEU 65 HA -0.10 0.02 0.38 -0.75 4.35 3.90 2dsmA2 LEU 65 HB2 -0.03 0.00 0.20 -0.04 1.64 1.77 2dsmA2 LEU 65 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.55 2dsmA2 LEU 65 HG -0.00 0.02 0.14 -0.04 1.64 1.76 2dsmA2 LEU 65 HD13 0.05 -0.01 0.02 -0.04 0.93 0.94 2dsmA2 LEU 65 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.84 2dsmA2 GLU 66 H -0.18 0.18 0.22 -0.55 8.60 8.28 2dsmA2 GLU 66 HA -0.06 0.07 0.74 -0.75 4.29 4.30 2dsmA2 GLU 66 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 2dsmA2 GLU 66 HB3 -0.11 -0.01 0.26 -0.04 1.99 2.09 2dsmA2 GLU 66 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 2dsmA2 GLU 66 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 2dsmA2 HIS 67 H -0.22 0.36 0.02 -0.55 8.41 8.02 2dsmA2 HIS 67 HA -0.03 0.20 0.48 -0.75 4.63 4.53 2dsmA2 HIS 67 HB2 -0.09 -0.02 -0.06 -0.04 3.26 3.05 2dsmA2 HIS 67 HB3 -0.04 -0.00 0.13 -0.04 3.20 3.25 2dsmA2 HIS 67 HD2 -0.02 0.04 0.11 -0.04 6.97 7.06 2dsmA2 HIS 67 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 2dsmA2 HIS 68 H 0.06 0.06 -0.00 -0.55 8.41 7.98 2dsmA2 HIS 68 HA -0.13 0.00 0.59 -0.75 4.63 4.33 2dsmA2 HIS 68 HB2 -0.01 0.01 0.14 -0.04 3.26 3.36 2dsmA2 HIS 68 HB3 -0.20 0.01 0.02 -0.04 3.20 2.99 2dsmA2 HIS 68 HD2 -0.09 0.01 0.02 -0.04 6.97 6.86 2dsmA2 HIS 68 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 2dsmA2 HIS 69 H -0.24 0.04 0.17 -0.55 8.41 7.84 2dsmA2 HIS 69 HA -0.16 -0.09 0.40 -0.75 4.63 4.03 2dsmA2 HIS 69 HB2 -0.01 0.27 0.27 -0.04 3.26 3.76 2dsmA2 HIS 69 HB3 -0.04 0.04 0.08 -0.04 3.20 3.23 2dsmA2 HIS 69 HD2 -0.07 -0.01 0.03 -0.04 6.97 6.87 2dsmA2 HIS 69 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 2dsmA2 HIS 70 H -0.03 0.03 0.09 -0.55 8.41 7.95 2dsmA2 HIS 70 HA -0.06 0.22 0.65 -0.75 4.63 4.69 2dsmA2 HIS 70 HB2 0.09 -0.00 0.06 -0.04 3.26 3.37 2dsmA2 HIS 70 HB3 0.06 -0.13 0.18 -0.04 3.20 3.26 2dsmA2 HIS 70 HD2 -0.05 0.10 -0.07 -0.04 6.97 6.90 2dsmA2 HIS 70 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 2dsmA2 HIS 71 H 0.15 0.12 0.13 -0.55 8.41 8.26 2dsmA2 HIS 71 HA 0.10 0.16 0.50 -0.75 4.63 4.63 2dsmA2 HIS 71 HB2 0.04 -0.03 0.10 -0.04 3.26 3.33 2dsmA2 HIS 71 HB3 0.04 0.03 0.02 -0.04 3.20 3.25 2dsmA2 HIS 71 HD2 0.04 0.01 0.02 -0.04 6.97 7.00 2dsmA2 HIS 71 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2dsmA2 HIS 72 H 0.24 -0.01 -0.18 -0.55 8.41 7.91 2dsmA2 HIS 72 HA 0.08 0.02 0.11 -0.75 4.63 4.09 2dsmA2 HIS 72 HB2 0.07 -0.01 -0.33 -0.04 3.26 2.96 2dsmA2 HIS 72 HB3 0.05 0.24 -0.00 -0.04 3.20 3.44 2dsmA2 HIS 72 HD2 0.06 -0.03 -0.01 -0.04 6.97 6.95 2dsmA2 HIS 72 HE1 0.01 -0.01 0.00 -0.04 7.75 7.72