============================================================================= 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 22.045 -22.480 6.862 -99.200 -91.000 TRP6 11 1.020 23.738 -23.646 5.702 -99.200 -91.000 HIS 12 0.900 18.773 -16.004 5.544 -99.200 -91.000 PHE 24 1.000 16.656 5.447 -14.387 -99.200 -91.000 TYR 25 0.840 21.213 8.342 -16.457 -99.200 -91.000 TYR 35 0.840 22.853 12.174 -3.528 -99.200 -91.000 TYR 51 0.840 14.985 9.193 -14.284 -99.200 -91.000 PHE 58 1.000 7.517 16.144 -8.130 -99.200 -91.000 PHE 60 1.000 3.189 12.146 -9.404 -99.200 -91.000 HIS 67 0.900 -7.829 -4.048 -3.108 -99.200 -91.000 HIS 68 0.900 -12.067 3.342 -5.443 -99.200 -91.000 HIS 69 0.900 -16.970 -2.747 1.154 -99.200 -91.000 HIS 70 0.900 -20.540 0.242 -6.172 -99.200 -91.000 HIS 71 0.900 -24.913 -5.153 -4.279 -99.200 -91.000 HIS 72 0.900 -19.292 -5.537 -8.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmA14 MET 1 HA -0.00 -0.01 0.17 -0.75 4.52 3.92 2dsmA14 MET 1 HB2 -0.00 -0.00 0.00 -0.04 2.15 2.11 2dsmA14 MET 1 HB3 -0.00 0.01 0.13 -0.04 2.03 2.13 2dsmA14 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2dsmA14 MET 1 HG3 -0.00 -0.00 0.06 -0.04 2.56 2.57 2dsmA14 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.07 2dsmA14 VAL 2 H -0.00 0.27 0.07 -0.55 8.24 8.03 2dsmA14 VAL 2 HA -0.00 0.22 0.85 -0.75 4.13 4.44 2dsmA14 VAL 2 HB -0.00 -0.01 0.18 -0.04 2.12 2.24 2dsmA14 VAL 2 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2dsmA14 VAL 2 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.88 2dsmA14 GLU 3 H -0.00 0.09 -0.27 -0.55 8.60 7.87 2dsmA14 GLU 3 HA -0.00 0.04 0.30 -0.75 4.29 3.87 2dsmA14 GLU 3 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.03 2dsmA14 GLU 3 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 2dsmA14 GLU 3 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 2dsmA14 GLU 3 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2dsmA14 ASN 4 H -0.01 0.19 0.22 -0.55 8.53 8.39 2dsmA14 ASN 4 HA -0.01 0.18 0.68 -0.75 4.76 4.85 2dsmA14 ASN 4 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 2dsmA14 ASN 4 HB3 -0.01 0.09 -0.18 -0.04 2.79 2.65 2dsmA14 ASN 4 HD21 -0.01 0.17 -0.00 -0.04 7.03 7.15 2dsmA14 ASN 4 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 2dsmA14 PRO 5 HA -0.01 0.02 0.48 -0.51 4.44 4.42 2dsmA14 PRO 5 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 2dsmA14 PRO 5 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 2dsmA14 PRO 5 HG2 -0.01 0.03 0.13 -0.04 2.03 2.13 2dsmA14 PRO 5 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2dsmA14 PRO 5 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 2dsmA14 PRO 5 HD3 -0.01 0.13 0.11 -0.04 3.65 3.85 2dsmA14 MET 6 H -0.01 0.13 0.26 -0.55 8.47 8.30 2dsmA14 MET 6 HA -0.01 0.06 0.37 -0.75 4.52 4.18 2dsmA14 MET 6 HB2 -0.01 -0.05 0.22 -0.04 2.15 2.27 2dsmA14 MET 6 HB3 -0.01 0.00 0.01 -0.04 2.03 1.99 2dsmA14 MET 6 HG2 -0.01 0.00 0.03 -0.04 2.63 2.62 2dsmA14 MET 6 HG3 -0.01 0.19 0.18 -0.04 2.56 2.89 2dsmA14 MET 6 HE3 -0.01 -0.01 0.06 -0.04 2.10 2.10 2dsmA14 VAL 7 H -0.02 0.24 0.29 -0.55 8.24 8.20 2dsmA14 VAL 7 HA -0.02 0.14 0.95 -0.75 4.13 4.45 2dsmA14 VAL 7 HB -0.04 0.04 0.06 -0.04 2.12 2.14 2dsmA14 VAL 7 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 2dsmA14 VAL 7 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 2dsmA14 ILE 8 H -0.04 0.15 0.17 -0.55 8.25 7.98 2dsmA14 ILE 8 HA -0.04 0.22 0.95 -0.75 4.18 4.55 2dsmA14 ILE 8 HB -0.03 -0.02 0.02 -0.04 1.89 1.81 2dsmA14 ILE 8 HG12 -0.02 0.02 -0.00 -0.04 1.49 1.45 2dsmA14 ILE 8 HG13 -0.03 -0.04 0.13 -0.04 1.21 1.23 2dsmA14 ILE 8 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 2dsmA14 ILE 8 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 2dsmA14 ASN 9 H -0.07 0.20 0.06 -0.55 8.53 8.17 2dsmA14 ASN 9 HA -0.17 0.16 0.80 -0.75 4.76 4.81 2dsmA14 ASN 9 HB2 -0.11 0.06 -0.13 -0.04 2.88 2.66 2dsmA14 ASN 9 HB3 -0.10 -0.01 0.15 -0.04 2.79 2.78 2dsmA14 ASN 9 HD21 -0.10 -0.00 0.00 -0.04 7.03 6.88 2dsmA14 ASN 9 HD22 -0.16 -0.01 -0.04 -0.04 7.74 7.49 2dsmA14 ASN 10 H -0.22 0.36 0.13 -0.55 8.53 8.25 2dsmA14 ASN 10 HA -0.35 0.12 0.38 -0.75 4.76 4.16 2dsmA14 ASN 10 HB2 -0.02 -0.08 0.17 -0.04 2.88 2.90 2dsmA14 ASN 10 HB3 -0.06 0.18 0.04 -0.04 2.79 2.91 2dsmA14 ASN 10 HD21 -0.04 -0.04 -0.27 -0.04 7.03 6.64 2dsmA14 ASN 10 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 2dsmA14 TRP 11 H -0.04 0.17 0.12 -0.55 7.97 7.68 2dsmA14 TRP 11 HA -0.09 0.16 0.37 -0.75 4.62 4.31 2dsmA14 TRP 11 HB2 -0.33 0.00 0.10 -0.04 3.23 2.97 2dsmA14 TRP 11 HB3 -0.18 0.03 0.19 -0.04 3.23 3.23 2dsmA14 TRP 11 HD1 -0.09 0.01 0.04 -0.04 7.22 7.13 2dsmA14 TRP 11 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.13 2dsmA14 TRP 11 HE3 -0.05 0.01 0.00 -0.04 7.59 7.51 2dsmA14 TRP 11 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.36 2dsmA14 TRP 11 HZ3 -0.02 0.01 -0.02 -0.04 7.13 7.05 2dsmA14 TRP 11 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.11 2dsmA14 HIS 12 H 0.03 0.14 -0.58 -0.55 8.41 7.46 2dsmA14 HIS 12 HA 0.09 0.20 0.90 -0.75 4.63 5.06 2dsmA14 HIS 12 HB2 0.05 -0.03 -0.02 -0.04 3.26 3.22 2dsmA14 HIS 12 HB3 0.04 0.00 -0.07 -0.04 3.20 3.13 2dsmA14 HIS 12 HD2 0.08 0.05 0.05 -0.04 6.97 7.10 2dsmA14 HIS 12 HE1 0.06 0.01 -0.04 -0.04 7.75 7.73 2dsmA14 ASP 13 H 0.14 0.22 -0.00 -0.55 8.40 8.22 2dsmA14 ASP 13 HA 0.05 0.17 0.77 -0.75 4.63 4.86 2dsmA14 ASP 13 HB2 0.04 0.08 -0.10 -0.04 2.71 2.68 2dsmA14 ASP 13 HB3 0.05 0.00 0.16 -0.04 2.70 2.88 2dsmA14 LYS 14 H 0.04 0.26 -0.16 -0.55 8.42 8.01 2dsmA14 LYS 14 HA 0.01 0.14 0.88 -0.75 4.32 4.60 2dsmA14 LYS 14 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 2dsmA14 LYS 14 HB3 -0.00 0.03 0.03 -0.04 1.79 1.80 2dsmA14 LYS 14 HG2 0.01 0.09 -0.04 -0.04 1.46 1.47 2dsmA14 LYS 14 HG3 0.02 -0.14 -0.38 -0.04 1.46 0.91 2dsmA14 LYS 14 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.56 2dsmA14 LYS 14 HD3 -0.08 0.00 -0.05 -0.04 1.68 1.52 2dsmA14 LYS 14 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2dsmA14 LYS 14 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dsmA14 LEU 15 H 0.01 0.16 -0.02 -0.55 8.37 7.97 2dsmA14 LEU 15 HA 0.00 0.16 0.75 -0.75 4.35 4.50 2dsmA14 LEU 15 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 2dsmA14 LEU 15 HB3 0.00 -0.03 0.07 -0.04 1.64 1.65 2dsmA14 LEU 15 HG 0.00 0.13 -0.03 -0.04 1.64 1.70 2dsmA14 LEU 15 HD13 0.00 0.00 0.09 -0.04 0.93 0.98 2dsmA14 LEU 15 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 2dsmA14 THR 16 H 0.00 -0.08 -0.04 -0.55 8.28 7.61 2dsmA14 THR 16 HA -0.00 -0.01 0.30 -0.75 4.39 3.93 2dsmA14 THR 16 HB -0.00 0.22 0.04 -0.04 4.32 4.53 2dsmA14 THR 16 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 2dsmA14 GLU 17 H -0.00 0.16 0.08 -0.55 8.60 8.29 2dsmA14 GLU 17 HA -0.01 0.04 0.69 -0.75 4.29 4.27 2dsmA14 GLU 17 HB2 -0.01 0.08 0.22 -0.04 2.09 2.34 2dsmA14 GLU 17 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2dsmA14 GLU 17 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2dsmA14 GLU 17 HG3 -0.01 -0.11 -0.06 -0.04 2.34 2.12 2dsmA14 THR 18 H -0.00 0.19 0.16 -0.55 8.28 8.08 2dsmA14 THR 18 HA 0.00 0.13 0.31 -0.75 4.39 4.08 2dsmA14 THR 18 HB 0.00 0.04 0.06 -0.04 4.32 4.38 2dsmA14 THR 18 HG23 0.00 0.06 0.04 -0.04 1.22 1.27 2dsmA14 ASP 19 H -0.00 0.09 0.10 -0.55 8.40 8.04 2dsmA14 ASP 19 HA 0.00 0.20 0.57 -0.75 4.63 4.65 2dsmA14 ASP 19 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 2dsmA14 ASP 19 HB3 0.00 -0.01 0.14 -0.04 2.70 2.80 2dsmA14 VAL 20 H -0.01 -0.05 -0.56 -0.55 8.24 7.06 2dsmA14 VAL 20 HA -0.03 0.10 0.52 -0.75 4.13 3.96 2dsmA14 VAL 20 HB -0.02 -0.03 0.04 -0.04 2.12 2.06 2dsmA14 VAL 20 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2dsmA14 VAL 20 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.86 2dsmA14 GLN 21 H -0.06 0.40 0.34 -0.55 8.47 8.60 2dsmA14 GLN 21 HA -0.04 0.16 0.75 -0.75 4.36 4.47 2dsmA14 GLN 21 HB2 -0.09 -0.06 0.01 -0.04 2.15 1.97 2dsmA14 GLN 21 HB3 -0.05 0.12 -0.16 -0.04 2.02 1.89 2dsmA14 GLN 21 HG2 -0.10 0.18 0.06 -0.04 2.40 2.49 2dsmA14 GLN 21 HG3 -0.24 -0.15 -0.14 -0.04 2.39 1.82 2dsmA14 GLN 21 HE21 -0.53 -0.06 -0.27 -0.04 6.97 6.07 2dsmA14 GLN 21 HE22 0.02 -0.01 -0.16 -0.04 7.69 7.50 2dsmA14 ILE 22 H -0.05 0.29 0.17 -0.55 8.25 8.11 2dsmA14 ILE 22 HA -0.07 -0.04 0.81 -0.75 4.18 4.13 2dsmA14 ILE 22 HB -0.04 0.09 -0.03 -0.04 1.89 1.87 2dsmA14 ILE 22 HG12 -0.04 -0.01 -0.18 -0.04 1.49 1.22 2dsmA14 ILE 22 HG13 -0.04 -0.03 -0.43 -0.04 1.21 0.67 2dsmA14 ILE 22 HG23 -0.03 0.05 -0.22 -0.04 0.93 0.68 2dsmA14 ILE 22 HD13 -0.03 0.04 -0.15 -0.04 0.88 0.69 2dsmA14 ASP 23 H -0.02 -0.05 0.01 -0.55 8.40 7.80 2dsmA14 ASP 23 HA 0.03 0.26 0.47 -0.75 4.63 4.64 2dsmA14 ASP 23 HB2 0.13 -0.03 0.17 -0.04 2.71 2.95 2dsmA14 ASP 23 HB3 0.03 0.04 -0.00 -0.04 2.70 2.73 2dsmA14 PHE 24 H 0.17 0.39 0.39 -0.55 8.34 8.74 2dsmA14 PHE 24 HA -0.16 0.14 0.40 -0.75 4.62 4.25 2dsmA14 PHE 24 HB2 -0.32 0.04 0.13 -0.04 3.15 2.96 2dsmA14 PHE 24 HB3 -0.47 -0.08 0.15 -0.04 3.06 2.62 2dsmA14 PHE 24 HD2 -0.78 -0.03 -0.05 -0.04 7.28 6.38 2dsmA14 PHE 24 HE2 -0.30 0.02 -0.00 -0.04 7.38 7.05 2dsmA14 PHE 24 HZ -0.14 0.03 0.01 -0.04 7.32 7.17 2dsmA14 TYR 25 H 0.23 -0.12 -0.22 -0.55 8.29 7.64 2dsmA14 TYR 25 HA -0.17 0.23 0.50 -0.75 4.56 4.36 2dsmA14 TYR 25 HB2 -0.01 -0.16 0.03 -0.04 3.06 2.88 2dsmA14 TYR 25 HB3 -0.03 0.10 0.03 -0.04 2.98 3.04 2dsmA14 TYR 25 HD2 0.03 -0.07 0.06 -0.04 7.15 7.13 2dsmA14 TYR 25 HE2 0.05 0.04 0.04 -0.04 6.85 6.94 2dsmA14 GLY 26 H 0.01 -0.03 -0.37 -0.55 8.43 7.50 2dsmA14 GLY 26 HA2 -0.05 0.06 0.17 -0.51 4.01 3.68 2dsmA14 GLY 26 HA3 -0.05 0.22 0.52 -0.51 4.01 4.18 2dsmA14 ASP 27 H 0.02 -0.20 -0.06 -0.55 8.40 7.61 2dsmA14 ASP 27 HA -0.00 0.29 0.81 -0.75 4.63 4.97 2dsmA14 ASP 27 HB2 0.01 0.03 0.02 -0.04 2.71 2.73 2dsmA14 ASP 27 HB3 0.00 -0.24 0.22 -0.04 2.70 2.64 2dsmA14 GLU 28 H -0.02 0.07 0.13 -0.55 8.60 8.24 2dsmA14 GLU 28 HA -0.04 0.09 0.43 -0.75 4.29 4.02 2dsmA14 GLU 28 HB2 -0.02 0.35 0.07 -0.04 2.09 2.44 2dsmA14 GLU 28 HB3 -0.02 -0.07 -0.10 -0.04 1.99 1.76 2dsmA14 GLU 28 HG2 -0.04 -0.02 -0.16 -0.04 2.34 2.08 2dsmA14 GLU 28 HG3 -0.03 0.05 0.05 -0.04 2.34 2.37 2dsmA14 VAL 29 H -0.08 0.76 0.33 -0.55 8.24 8.70 2dsmA14 VAL 29 HA -0.10 0.08 0.90 -0.75 4.13 4.26 2dsmA14 VAL 29 HB -0.27 0.06 -0.22 -0.04 2.12 1.64 2dsmA14 VAL 29 HG13 -0.74 0.02 -0.23 -0.04 0.97 -0.02 2dsmA14 VAL 29 HG23 -0.13 -0.08 -0.32 -0.04 0.95 0.38 2dsmA14 THR 30 H -0.05 0.09 0.09 -0.55 8.28 7.86 2dsmA14 THR 30 HA -0.04 0.37 0.98 -0.75 4.39 4.94 2dsmA14 THR 30 HB -0.00 0.09 0.14 -0.04 4.32 4.50 2dsmA14 THR 30 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.05 2dsmA14 PRO 31 HA 0.10 0.14 0.51 -0.51 4.44 4.69 2dsmA14 PRO 31 HB2 0.04 0.04 0.10 -0.04 2.28 2.42 2dsmA14 PRO 31 HB3 0.04 0.06 0.14 -0.04 2.02 2.23 2dsmA14 PRO 31 HG2 0.02 0.03 0.00 -0.04 2.03 2.04 2dsmA14 PRO 31 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2dsmA14 PRO 31 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2dsmA14 PRO 31 HD3 0.00 0.30 0.20 -0.04 3.65 4.11 2dsmA14 VAL 32 H 0.03 -0.05 -0.78 -0.55 8.24 6.88 2dsmA14 VAL 32 HA 0.03 0.24 0.78 -0.75 4.13 4.44 2dsmA14 VAL 32 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 2dsmA14 VAL 32 HG13 0.01 0.01 0.09 -0.04 0.97 1.04 2dsmA14 VAL 32 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 2dsmA14 ASP 33 H 0.09 0.38 -0.25 -0.55 8.40 8.07 2dsmA14 ASP 33 HA 0.06 0.18 0.95 -0.75 4.63 5.07 2dsmA14 ASP 33 HB2 0.05 0.14 0.13 -0.04 2.71 2.98 2dsmA14 ASP 33 HB3 0.08 -0.02 0.01 -0.04 2.70 2.72 2dsmA14 ASP 34 H 0.07 0.14 0.17 -0.55 8.40 8.24 2dsmA14 ASP 34 HA 0.05 0.21 0.88 -0.75 4.63 5.02 2dsmA14 ASP 34 HB2 0.03 -0.00 0.19 -0.04 2.71 2.89 2dsmA14 ASP 34 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 2dsmA14 TYR 35 H -0.13 0.37 0.21 -0.55 8.29 8.20 2dsmA14 TYR 35 HA 0.01 -0.06 0.92 -0.75 4.56 4.68 2dsmA14 TYR 35 HB2 0.02 0.03 -0.22 -0.04 3.06 2.85 2dsmA14 TYR 35 HB3 0.02 -0.06 -0.30 -0.04 2.98 2.60 2dsmA14 TYR 35 HD2 0.01 0.00 -0.35 -0.04 7.15 6.78 2dsmA14 TYR 35 HE2 0.01 0.06 -0.12 -0.04 6.85 6.76 2dsmA14 VAL 36 H 0.16 0.79 0.29 -0.55 8.24 8.93 2dsmA14 VAL 36 HA -0.10 0.19 0.90 -0.75 4.13 4.37 2dsmA14 VAL 36 HB 0.02 -0.04 0.04 -0.04 2.12 2.11 2dsmA14 VAL 36 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 2dsmA14 VAL 36 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 2dsmA14 ILE 37 H -0.03 0.23 0.09 -0.55 8.25 7.99 2dsmA14 ILE 37 HA 0.10 0.27 0.98 -0.75 4.18 4.78 2dsmA14 ILE 37 HB 0.03 0.02 0.01 -0.04 1.89 1.92 2dsmA14 ILE 37 HG12 0.24 -0.04 -0.27 -0.04 1.49 1.38 2dsmA14 ILE 37 HG13 0.22 -0.06 -0.28 -0.04 1.21 1.05 2dsmA14 ILE 37 HG23 0.06 -0.00 -0.55 -0.04 0.93 0.40 2dsmA14 ILE 37 HD13 0.21 0.03 -0.16 -0.04 0.88 0.93 2dsmA14 ASP 38 H 0.04 0.71 0.18 -0.55 8.40 8.77 2dsmA14 ASP 38 HA -0.15 0.17 0.80 -0.75 4.63 4.68 2dsmA14 ASP 38 HB2 -0.11 0.02 0.04 -0.04 2.71 2.62 2dsmA14 ASP 38 HB3 -0.05 0.03 0.23 -0.04 2.70 2.87 2dsmA14 GLY 39 H -0.05 0.40 -0.07 -0.55 8.43 8.16 2dsmA14 GLY 39 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 2dsmA14 GLY 39 HA3 -0.01 0.05 0.01 -0.51 4.01 3.55 2dsmA14 GLY 40 H 0.02 0.10 -1.10 -0.55 8.43 6.90 2dsmA14 GLY 40 HA2 0.04 0.05 0.30 -0.51 4.01 3.89 2dsmA14 GLY 40 HA3 0.03 0.11 0.18 -0.51 4.01 3.83 2dsmA14 GLU 41 H 0.04 0.33 0.04 -0.55 8.60 8.47 2dsmA14 GLU 41 HA 0.09 0.17 0.75 -0.75 4.29 4.54 2dsmA14 GLU 41 HB2 0.14 -0.04 0.15 -0.04 2.09 2.29 2dsmA14 GLU 41 HB3 0.17 0.02 0.05 -0.04 1.99 2.19 2dsmA14 GLU 41 HG2 0.11 0.04 -0.01 -0.04 2.34 2.44 2dsmA14 GLU 41 HG3 0.07 0.05 0.05 -0.04 2.34 2.47 2dsmA14 ILE 42 H 0.09 0.25 0.16 -0.55 8.25 8.20 2dsmA14 ILE 42 HA 0.15 0.11 0.58 -0.75 4.18 4.26 2dsmA14 ILE 42 HB 0.02 0.15 0.11 -0.04 1.89 2.13 2dsmA14 ILE 42 HG12 0.11 -0.01 -0.18 -0.04 1.49 1.37 2dsmA14 ILE 42 HG13 0.05 0.09 -0.03 -0.04 1.21 1.28 2dsmA14 ILE 42 HG23 -0.06 -0.04 -0.34 -0.04 0.93 0.44 2dsmA14 ILE 42 HD13 -0.06 0.03 -0.08 -0.04 0.88 0.74 2dsmA14 ILE 43 H 0.18 0.67 0.25 -0.55 8.25 8.81 2dsmA14 ILE 43 HA 0.17 -0.12 0.83 -0.75 4.18 4.31 2dsmA14 ILE 43 HB 0.15 0.04 0.11 -0.04 1.89 2.15 2dsmA14 ILE 43 HG12 0.39 0.02 -0.04 -0.04 1.49 1.82 2dsmA14 ILE 43 HG13 0.15 0.06 -0.40 -0.04 1.21 0.99 2dsmA14 ILE 43 HG23 0.26 0.02 -0.12 -0.04 0.93 1.05 2dsmA14 ILE 43 HD13 0.16 0.04 -0.08 -0.04 0.88 0.96 2dsmA14 LEU 44 H 0.11 0.04 0.12 -0.55 8.37 8.10 2dsmA14 LEU 44 HA 0.16 0.15 0.59 -0.75 4.35 4.50 2dsmA14 LEU 44 HB2 0.04 0.00 0.15 -0.04 1.64 1.79 2dsmA14 LEU 44 HB3 0.02 -0.09 0.13 -0.04 1.64 1.66 2dsmA14 LEU 44 HG 0.05 -0.03 0.19 -0.04 1.64 1.81 2dsmA14 LEU 44 HD13 0.06 0.03 0.00 -0.04 0.93 0.98 2dsmA14 LEU 44 HD23 0.00 0.02 0.08 -0.04 0.89 0.95 2dsmA14 ARG 45 H 0.09 0.71 0.47 -0.55 8.46 9.17 2dsmA14 ARG 45 HA 0.03 0.04 0.31 -0.75 4.34 3.98 2dsmA14 ARG 45 HB2 0.04 0.18 0.19 -0.04 1.90 2.27 2dsmA14 ARG 45 HB3 0.01 0.03 0.02 -0.04 1.80 1.82 2dsmA14 ARG 45 HG2 0.02 -0.07 -0.19 -0.04 1.67 1.39 2dsmA14 ARG 45 HG3 0.01 0.01 -0.13 -0.04 1.67 1.51 2dsmA14 ARG 45 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.15 2dsmA14 ARG 45 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 2dsmA14 GLU 46 H 0.01 0.03 -0.43 -0.55 8.60 7.67 2dsmA14 GLU 46 HA -0.02 0.19 0.50 -0.75 4.29 4.21 2dsmA14 GLU 46 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 2dsmA14 GLU 46 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2dsmA14 GLU 46 HG2 -0.03 0.03 0.02 -0.04 2.34 2.31 2dsmA14 GLU 46 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 2dsmA14 ASN 47 H -0.03 0.38 -0.20 -0.55 8.53 8.14 2dsmA14 ASN 47 HA -0.20 0.25 0.77 -0.75 4.76 4.83 2dsmA14 ASN 47 HB2 -0.09 -0.08 0.08 -0.04 2.88 2.75 2dsmA14 ASN 47 HB3 -1.04 0.04 0.16 -0.04 2.79 1.90 2dsmA14 ASN 47 HD21 -0.04 -0.17 0.06 -0.04 7.03 6.84 2dsmA14 ASN 47 HD22 -0.10 0.07 -0.01 -0.04 7.74 7.67 2dsmA14 LEU 48 H 0.01 0.23 -0.37 -0.55 8.37 7.70 2dsmA14 LEU 48 HA 0.13 0.01 0.13 -0.75 4.35 3.87 2dsmA14 LEU 48 HB2 0.05 0.08 -0.13 -0.04 1.64 1.61 2dsmA14 LEU 48 HB3 0.03 0.07 0.12 -0.04 1.64 1.82 2dsmA14 LEU 48 HG 0.02 -0.04 -0.34 -0.04 1.64 1.24 2dsmA14 LEU 48 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2dsmA14 LEU 48 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2dsmA14 GLU 49 H 0.02 0.24 -0.03 -0.55 8.60 8.29 2dsmA14 GLU 49 HA 0.01 0.05 0.12 -0.75 4.29 3.71 2dsmA14 GLU 49 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 2dsmA14 GLU 49 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 2dsmA14 GLU 49 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 2dsmA14 GLU 49 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 2dsmA14 ARG 50 H 0.07 0.10 -0.63 -0.55 8.46 7.44 2dsmA14 ARG 50 HA 0.05 0.17 0.67 -0.75 4.34 4.48 2dsmA14 ARG 50 HB2 0.06 0.00 0.02 -0.04 1.90 1.94 2dsmA14 ARG 50 HB3 0.17 0.04 0.07 -0.04 1.80 2.04 2dsmA14 ARG 50 HG2 0.10 0.02 -0.01 -0.04 1.67 1.74 2dsmA14 ARG 50 HG3 0.14 0.01 -0.12 -0.04 1.67 1.66 2dsmA14 ARG 50 HD2 0.05 -0.01 0.10 -0.04 3.22 3.32 2dsmA14 ARG 50 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 2dsmA14 TYR 51 H 0.25 0.29 0.08 -0.55 8.29 8.36 2dsmA14 TYR 51 HA -0.04 0.10 0.41 -0.75 4.56 4.28 2dsmA14 TYR 51 HB2 0.12 0.03 0.17 -0.04 3.06 3.34 2dsmA14 TYR 51 HB3 -0.00 0.02 0.17 -0.04 2.98 3.12 2dsmA14 TYR 51 HD2 -0.23 -0.00 0.00 -0.04 7.15 6.88 2dsmA14 TYR 51 HE2 -0.48 0.02 -0.01 -0.04 6.85 6.35 2dsmA14 LEU 52 H 0.04 0.59 -0.04 -0.55 8.37 8.42 2dsmA14 LEU 52 HA -0.24 -0.11 0.49 -0.75 4.35 3.74 2dsmA14 LEU 52 HB2 -0.04 0.03 -0.05 -0.04 1.64 1.54 2dsmA14 LEU 52 HB3 -0.10 0.06 -0.08 -0.04 1.64 1.48 2dsmA14 LEU 52 HG -0.03 0.01 -0.04 -0.04 1.64 1.55 2dsmA14 LEU 52 HD13 -0.07 0.00 -0.10 -0.04 0.93 0.72 2dsmA14 LEU 52 HD23 -0.21 -0.01 0.00 -0.04 0.89 0.63 2dsmA14 ARG 53 H -0.02 0.20 -0.52 -0.55 8.46 7.57 2dsmA14 ARG 53 HA -0.03 -0.01 0.28 -0.75 4.34 3.83 2dsmA14 ARG 53 HB2 0.00 0.35 0.30 -0.04 1.90 2.52 2dsmA14 ARG 53 HB3 0.01 0.09 0.18 -0.04 1.80 2.04 2dsmA14 ARG 53 HG2 -0.00 0.01 -0.10 -0.04 1.67 1.54 2dsmA14 ARG 53 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 2dsmA14 ARG 53 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2dsmA14 ARG 53 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2dsmA14 GLU 54 H -0.05 0.32 -0.30 -0.55 8.60 8.02 2dsmA14 GLU 54 HA -0.03 0.12 0.54 -0.75 4.29 4.16 2dsmA14 GLU 54 HB2 -0.03 0.02 0.09 -0.04 2.09 2.13 2dsmA14 GLU 54 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2dsmA14 GLU 54 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2dsmA14 GLU 54 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 2dsmA14 GLN 55 H -0.23 0.27 -0.18 -0.55 8.47 7.79 2dsmA14 GLN 55 HA -0.14 0.20 0.81 -0.75 4.36 4.47 2dsmA14 GLN 55 HB2 -0.60 0.01 0.07 -0.04 2.15 1.59 2dsmA14 GLN 55 HB3 -0.61 -0.08 0.22 -0.04 2.02 1.50 2dsmA14 GLN 55 HG2 -0.26 -0.49 -0.04 -0.04 2.40 1.57 2dsmA14 GLN 55 HG3 -0.17 0.10 0.02 -0.04 2.39 2.29 2dsmA14 GLN 55 HE21 -0.36 -0.18 0.04 -0.04 6.97 6.43 2dsmA14 GLN 55 HE22 -0.17 0.02 0.03 -0.04 7.69 7.53 2dsmA14 LEU 56 H -0.25 0.13 0.22 -0.55 8.37 7.92 2dsmA14 LEU 56 HA -0.28 -0.12 0.33 -0.75 4.35 3.52 2dsmA14 LEU 56 HB2 -0.01 0.21 0.01 -0.04 1.64 1.81 2dsmA14 LEU 56 HB3 0.01 -0.08 0.22 -0.04 1.64 1.76 2dsmA14 LEU 56 HG -0.08 0.49 -0.04 -0.04 1.64 1.96 2dsmA14 LEU 56 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2dsmA14 LEU 56 HD23 -0.14 -0.07 0.00 -0.04 0.89 0.64 2dsmA14 GLY 57 H -0.23 -0.02 -0.18 -0.55 8.43 7.45 2dsmA14 GLY 57 HA2 0.17 0.24 0.42 -0.51 4.01 4.33 2dsmA14 GLY 57 HA3 -0.03 0.03 0.16 -0.51 4.01 3.65 2dsmA14 PHE 58 H -0.35 -0.09 -0.12 -0.55 8.34 7.22 2dsmA14 PHE 58 HA -0.19 -0.10 0.03 -0.75 4.62 3.60 2dsmA14 PHE 58 HB2 -0.78 0.25 -0.09 -0.04 3.15 2.49 2dsmA14 PHE 58 HB3 -0.27 -0.12 0.11 -0.04 3.06 2.74 2dsmA14 PHE 58 HD2 -0.22 -0.01 -0.36 -0.04 7.28 6.65 2dsmA14 PHE 58 HE2 -0.03 0.09 -0.04 -0.04 7.38 7.36 2dsmA14 PHE 58 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 2dsmA14 GLU 59 H -0.01 0.13 0.08 -0.55 8.60 8.25 2dsmA14 GLU 59 HA -0.05 0.21 0.63 -0.75 4.29 4.32 2dsmA14 GLU 59 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 2dsmA14 GLU 59 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2dsmA14 GLU 59 HG2 -0.00 0.14 -0.11 -0.04 2.34 2.33 2dsmA14 GLU 59 HG3 0.01 -0.01 -0.55 -0.04 2.34 1.75 2dsmA14 PHE 60 H -0.03 0.27 -0.08 -0.55 8.34 7.95 2dsmA14 PHE 60 HA -0.00 0.07 0.73 -0.75 4.62 4.66 2dsmA14 PHE 60 HB2 0.02 0.04 0.20 -0.04 3.15 3.36 2dsmA14 PHE 60 HB3 -0.00 -0.08 0.08 -0.04 3.06 3.02 2dsmA14 PHE 60 HD2 -0.02 -0.05 0.04 -0.04 7.28 7.21 2dsmA14 PHE 60 HE2 -0.09 -0.01 0.01 -0.04 7.38 7.25 2dsmA14 PHE 60 HZ -0.06 0.02 -0.01 -0.04 7.32 7.22 2dsmA14 LYS 61 H 0.12 0.27 0.12 -0.55 8.42 8.38 2dsmA14 LYS 61 HA 0.07 0.24 0.81 -0.75 4.32 4.69 2dsmA14 LYS 61 HB2 0.05 0.00 0.11 -0.04 1.87 1.98 2dsmA14 LYS 61 HB3 0.04 0.00 0.14 -0.04 1.79 1.93 2dsmA14 LYS 61 HG2 0.05 0.04 -0.33 -0.04 1.46 1.17 2dsmA14 LYS 61 HG3 0.03 0.01 -0.04 -0.04 1.46 1.42 2dsmA14 LYS 61 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.63 2dsmA14 LYS 61 HD3 0.05 0.12 -0.18 -0.04 1.68 1.63 2dsmA14 LYS 61 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 2dsmA14 LYS 61 HE3 0.04 -0.06 -0.20 -0.04 2.99 2.73 2dsmA14 ASN 62 H 0.10 0.11 -0.44 -0.55 8.53 7.75 2dsmA14 ASN 62 HA 0.03 0.02 0.37 -0.75 4.76 4.43 2dsmA14 ASN 62 HB2 -0.01 0.03 0.09 -0.04 2.88 2.96 2dsmA14 ASN 62 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 2dsmA14 ASN 62 HD21 -0.02 0.01 0.00 -0.04 7.03 6.98 2dsmA14 ASN 62 HD22 -0.04 0.03 0.00 -0.04 7.74 7.70 2dsmA14 ALA 63 H 0.01 0.15 0.15 -0.55 8.40 8.17 2dsmA14 ALA 63 HA 0.01 0.10 0.49 -0.75 4.34 4.19 2dsmA14 ALA 63 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 2dsmA14 GLN 64 H 0.01 0.39 -0.54 -0.55 8.47 7.79 2dsmA14 GLN 64 HA 0.05 0.08 0.50 -0.75 4.36 4.23 2dsmA14 GLN 64 HB2 0.03 -0.03 0.01 -0.04 2.15 2.11 2dsmA14 GLN 64 HB3 0.07 0.05 -0.01 -0.04 2.02 2.09 2dsmA14 GLN 64 HG2 -0.00 -0.06 -0.11 -0.04 2.40 2.19 2dsmA14 GLN 64 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.33 2dsmA14 GLN 64 HE21 -0.02 -0.06 -0.07 -0.04 6.97 6.77 2dsmA14 GLN 64 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 2dsmA14 LEU 65 H 0.01 0.04 -0.13 -0.55 8.37 7.74 2dsmA14 LEU 65 HA -0.04 -0.05 0.32 -0.75 4.35 3.82 2dsmA14 LEU 65 HB2 -0.04 0.05 -0.33 -0.04 1.64 1.28 2dsmA14 LEU 65 HB3 -0.16 0.30 -0.03 -0.04 1.64 1.71 2dsmA14 LEU 65 HG -0.03 -0.42 -0.02 -0.04 1.64 1.14 2dsmA14 LEU 65 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 2dsmA14 LEU 65 HD23 -0.00 0.05 0.04 -0.04 0.89 0.94 2dsmA14 GLU 66 H -0.16 0.14 0.08 -0.55 8.60 8.11 2dsmA14 GLU 66 HA 0.03 0.21 0.59 -0.75 4.29 4.36 2dsmA14 GLU 66 HB2 -0.26 -0.01 0.07 -0.04 2.09 1.85 2dsmA14 GLU 66 HB3 -0.09 0.03 0.16 -0.04 1.99 2.05 2dsmA14 GLU 66 HG2 -0.03 0.05 -0.05 -0.04 2.34 2.27 2dsmA14 GLU 66 HG3 -0.06 -0.08 -0.04 -0.04 2.34 2.12 2dsmA14 HIS 67 H -0.05 0.04 -0.64 -0.55 8.41 7.21 2dsmA14 HIS 67 HA 0.07 0.19 0.86 -0.75 4.63 4.99 2dsmA14 HIS 67 HB2 -0.02 -0.01 0.12 -0.04 3.26 3.32 2dsmA14 HIS 67 HB3 0.03 0.01 0.00 -0.04 3.20 3.20 2dsmA14 HIS 67 HD2 0.03 0.11 -0.06 -0.04 6.97 7.00 2dsmA14 HIS 67 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2dsmA14 HIS 68 H 0.25 0.24 -0.13 -0.55 8.41 8.23 2dsmA14 HIS 68 HA 0.09 0.18 0.93 -0.75 4.63 5.08 2dsmA14 HIS 68 HB2 0.03 -0.03 0.08 -0.04 3.26 3.30 2dsmA14 HIS 68 HB3 0.02 0.01 -0.03 -0.04 3.20 3.15 2dsmA14 HIS 68 HD2 0.01 -0.09 -0.25 -0.04 6.97 6.59 2dsmA14 HIS 68 HE1 -0.01 -0.08 0.05 -0.04 7.75 7.67 2dsmA14 HIS 69 H 0.18 0.19 -0.03 -0.55 8.41 8.21 2dsmA14 HIS 69 HA 0.10 0.00 0.32 -0.75 4.63 4.30 2dsmA14 HIS 69 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 2dsmA14 HIS 69 HB3 0.06 -0.00 0.15 -0.04 3.20 3.36 2dsmA14 HIS 69 HD2 0.02 -0.00 0.01 -0.04 6.97 6.96 2dsmA14 HIS 69 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2dsmA14 HIS 70 H 0.00 0.17 0.28 -0.55 8.41 8.32 2dsmA14 HIS 70 HA -0.02 0.17 0.75 -0.75 4.63 4.77 2dsmA14 HIS 70 HB2 0.09 0.15 -0.25 -0.04 3.26 3.21 2dsmA14 HIS 70 HB3 0.15 0.01 -0.06 -0.04 3.20 3.26 2dsmA14 HIS 70 HD2 0.04 0.07 0.10 -0.04 6.97 7.14 2dsmA14 HIS 70 HE1 0.04 0.01 0.01 -0.04 7.75 7.77 2dsmA14 HIS 71 H -0.82 0.17 0.07 -0.55 8.41 7.29 2dsmA14 HIS 71 HA -0.22 0.09 0.50 -0.75 4.63 4.24 2dsmA14 HIS 71 HB2 -0.33 0.01 0.13 -0.04 3.26 3.03 2dsmA14 HIS 71 HB3 -0.48 0.02 0.23 -0.04 3.20 2.92 2dsmA14 HIS 71 HD2 -0.27 0.00 0.04 -0.04 6.97 6.70 2dsmA14 HIS 71 HE1 -0.08 0.00 -0.01 -0.04 7.75 7.62 2dsmA14 HIS 72 H -0.13 0.59 0.17 -0.55 8.41 8.50 2dsmA14 HIS 72 HA -0.11 0.16 0.34 -0.75 4.63 4.26 2dsmA14 HIS 72 HB2 -0.01 -0.01 -0.13 -0.04 3.26 3.09 2dsmA14 HIS 72 HB3 -0.01 0.00 0.04 -0.04 3.20 3.19 2dsmA14 HIS 72 HD2 0.10 -0.09 -0.28 -0.04 6.97 6.65 2dsmA14 HIS 72 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72