============================================================================= 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 8.610 -16.929 13.685 -99.200 -91.000 TRP6 11 1.020 10.230 -15.990 12.250 -99.200 -91.000 HIS 12 0.900 0.813 -18.067 15.064 -99.200 -91.000 PHE 24 1.000 4.770 20.355 5.958 -99.200 -91.000 TYR 25 0.840 -0.903 20.864 6.627 -99.200 -91.000 TYR 35 0.840 2.339 7.890 -0.096 -99.200 -91.000 TYR 51 0.840 6.681 20.145 1.113 -99.200 -91.000 PHE 58 1.000 12.453 19.202 -7.146 -99.200 -91.000 PHE 60 1.000 18.502 20.204 -7.746 -99.200 -91.000 HIS 67 0.900 36.039 23.970 -1.894 -99.200 -91.000 HIS 68 0.900 29.552 29.845 -4.786 -99.200 -91.000 HIS 69 0.900 36.323 27.393 -9.705 -99.200 -91.000 HIS 70 0.900 33.884 36.812 -6.765 -99.200 -91.000 HIS 71 0.900 37.176 35.705 -1.590 -99.200 -91.000 HIS 72 0.900 29.578 38.014 -1.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsmB1 MET 1 HA 0.01 0.00 0.23 -0.75 4.52 4.01 2dsmB1 MET 1 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 2dsmB1 MET 1 HB3 0.00 0.02 -0.03 -0.04 2.03 1.98 2dsmB1 MET 1 HG2 0.00 0.01 0.04 -0.04 2.63 2.65 2dsmB1 MET 1 HG3 0.00 -0.00 0.05 -0.04 2.56 2.57 2dsmB1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 2dsmB1 VAL 2 H 0.00 0.23 0.06 -0.55 8.24 7.98 2dsmB1 VAL 2 HA 0.01 0.13 0.33 -0.75 4.13 3.84 2dsmB1 VAL 2 HB 0.00 0.02 0.17 -0.04 2.12 2.28 2dsmB1 VAL 2 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 2dsmB1 VAL 2 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2dsmB1 GLU 3 H 0.01 0.13 -0.74 -0.55 8.60 7.45 2dsmB1 GLU 3 HA 0.01 0.15 0.70 -0.75 4.29 4.40 2dsmB1 GLU 3 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 2dsmB1 GLU 3 HB3 0.01 0.00 -0.06 -0.04 1.99 1.90 2dsmB1 GLU 3 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 2dsmB1 GLU 3 HG3 0.01 0.01 -0.09 -0.04 2.34 2.22 2dsmB1 ASN 4 H 0.01 0.10 -0.03 -0.55 8.53 8.06 2dsmB1 ASN 4 HA 0.01 0.06 0.32 -0.75 4.76 4.39 2dsmB1 ASN 4 HB2 0.01 0.01 -0.15 -0.04 2.88 2.71 2dsmB1 ASN 4 HB3 0.01 0.14 0.25 -0.04 2.79 3.14 2dsmB1 ASN 4 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2dsmB1 ASN 4 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2dsmB1 PRO 5 HA 0.03 0.07 0.45 -0.51 4.44 4.48 2dsmB1 PRO 5 HB2 0.03 0.01 0.11 -0.04 2.28 2.39 2dsmB1 PRO 5 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2dsmB1 PRO 5 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 2dsmB1 PRO 5 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 2dsmB1 PRO 5 HD2 0.02 0.13 0.09 -0.04 3.68 3.88 2dsmB1 PRO 5 HD3 0.01 0.02 0.15 -0.04 3.65 3.79 2dsmB1 MET 6 H 0.02 0.47 0.27 -0.55 8.47 8.68 2dsmB1 MET 6 HA 0.02 0.12 0.57 -0.75 4.52 4.47 2dsmB1 MET 6 HB2 0.02 -0.00 0.09 -0.04 2.15 2.21 2dsmB1 MET 6 HB3 0.01 -0.03 0.09 -0.04 2.03 2.07 2dsmB1 MET 6 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.55 2dsmB1 MET 6 HG3 0.01 0.21 0.02 -0.04 2.56 2.76 2dsmB1 MET 6 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 2dsmB1 VAL 7 H 0.03 0.09 -0.17 -0.55 8.24 7.64 2dsmB1 VAL 7 HA 0.03 0.19 0.88 -0.75 4.13 4.48 2dsmB1 VAL 7 HB 0.06 -0.10 0.04 -0.04 2.12 2.08 2dsmB1 VAL 7 HG13 0.02 0.03 -0.05 -0.04 0.97 0.92 2dsmB1 VAL 7 HG23 0.06 0.01 0.11 -0.04 0.95 1.09 2dsmB1 ILE 8 H 0.05 0.23 -0.05 -0.55 8.25 7.92 2dsmB1 ILE 8 HA 0.07 0.17 0.35 -0.75 4.18 4.00 2dsmB1 ILE 8 HB 0.08 0.03 0.15 -0.04 1.89 2.11 2dsmB1 ILE 8 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 2dsmB1 ILE 8 HG13 0.09 -0.02 -0.20 -0.04 1.21 1.04 2dsmB1 ILE 8 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 2dsmB1 ILE 8 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 2dsmB1 ASN 9 H 0.12 0.29 -0.92 -0.55 8.53 7.48 2dsmB1 ASN 9 HA 0.36 0.00 0.27 -0.75 4.76 4.64 2dsmB1 ASN 9 HB2 0.09 0.19 0.04 -0.04 2.88 3.15 2dsmB1 ASN 9 HB3 0.16 -0.06 0.15 -0.04 2.79 3.00 2dsmB1 ASN 9 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2dsmB1 ASN 9 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2dsmB1 ASN 10 H 0.04 0.11 -0.09 -0.55 8.53 8.04 2dsmB1 ASN 10 HA 0.11 0.18 0.39 -0.75 4.76 4.69 2dsmB1 ASN 10 HB2 -0.04 0.07 0.17 -0.04 2.88 3.03 2dsmB1 ASN 10 HB3 0.00 -0.00 0.02 -0.04 2.79 2.77 2dsmB1 ASN 10 HD21 -0.21 0.04 0.01 -0.04 7.03 6.83 2dsmB1 ASN 10 HD22 -0.30 0.01 -0.05 -0.04 7.74 7.36 2dsmB1 TRP 11 H 0.26 0.34 -1.05 -0.55 7.97 6.97 2dsmB1 TRP 11 HA -0.04 0.13 0.40 -0.75 4.62 4.36 2dsmB1 TRP 11 HB2 -0.16 0.06 -0.04 -0.04 3.23 3.04 2dsmB1 TRP 11 HB3 -0.07 0.01 0.08 -0.04 3.23 3.21 2dsmB1 TRP 11 HD1 -0.07 -0.13 -0.15 -0.04 7.22 6.82 2dsmB1 TRP 11 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.09 2dsmB1 TRP 11 HE3 -0.03 0.02 -0.00 -0.04 7.59 7.54 2dsmB1 TRP 11 HZ2 -0.02 0.00 -0.03 -0.04 7.44 7.36 2dsmB1 TRP 11 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.06 2dsmB1 TRP 11 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.12 2dsmB1 HIS 12 H 0.08 0.06 -0.55 -0.55 8.41 7.45 2dsmB1 HIS 12 HA 0.09 0.03 0.42 -0.75 4.63 4.42 2dsmB1 HIS 12 HB2 0.05 0.00 0.09 -0.04 3.26 3.37 2dsmB1 HIS 12 HB3 0.04 -0.04 -0.03 -0.04 3.20 3.13 2dsmB1 HIS 12 HD2 0.05 -0.01 -0.02 -0.04 6.97 6.94 2dsmB1 HIS 12 HE1 0.05 0.06 0.06 -0.04 7.75 7.87 2dsmB1 ASP 13 H 0.13 0.26 0.15 -0.55 8.40 8.39 2dsmB1 ASP 13 HA 0.07 0.06 0.71 -0.75 4.63 4.71 2dsmB1 ASP 13 HB2 0.05 0.09 -0.16 -0.04 2.71 2.64 2dsmB1 ASP 13 HB3 0.07 0.05 0.10 -0.04 2.70 2.88 2dsmB1 LYS 14 H 0.05 0.10 0.00 -0.55 8.42 8.02 2dsmB1 LYS 14 HA 0.04 0.24 0.94 -0.75 4.32 4.79 2dsmB1 LYS 14 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 2dsmB1 LYS 14 HB3 0.03 -0.03 0.08 -0.04 1.79 1.82 2dsmB1 LYS 14 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 2dsmB1 LYS 14 HG3 0.02 0.02 -0.25 -0.04 1.46 1.21 2dsmB1 LYS 14 HD2 0.02 -0.01 0.01 -0.04 1.69 1.68 2dsmB1 LYS 14 HD3 0.03 0.04 0.13 -0.04 1.68 1.84 2dsmB1 LYS 14 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 2dsmB1 LYS 14 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 2dsmB1 LEU 15 H 0.02 0.03 -0.03 -0.55 8.37 7.85 2dsmB1 LEU 15 HA 0.02 0.21 0.66 -0.75 4.35 4.48 2dsmB1 LEU 15 HB2 0.01 0.08 -0.15 -0.04 1.64 1.54 2dsmB1 LEU 15 HB3 0.01 -0.03 0.12 -0.04 1.64 1.71 2dsmB1 LEU 15 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 2dsmB1 LEU 15 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2dsmB1 LEU 15 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2dsmB1 THR 16 H 0.02 0.21 -0.04 -0.55 8.28 7.92 2dsmB1 THR 16 HA 0.00 0.20 0.77 -0.75 4.39 4.61 2dsmB1 THR 16 HB 0.00 0.02 -0.08 -0.04 4.32 4.22 2dsmB1 THR 16 HG23 -0.00 0.03 0.05 -0.04 1.22 1.26 2dsmB1 GLU 17 H -0.00 0.19 0.08 -0.55 8.60 8.32 2dsmB1 GLU 17 HA 0.00 0.11 0.71 -0.75 4.29 4.36 2dsmB1 GLU 17 HB2 -0.01 0.01 -0.10 -0.04 2.09 1.95 2dsmB1 GLU 17 HB3 -0.00 0.02 -0.06 -0.04 1.99 1.90 2dsmB1 GLU 17 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.37 2dsmB1 GLU 17 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 2dsmB1 THR 18 H -0.00 0.09 0.08 -0.55 8.28 7.90 2dsmB1 THR 18 HA -0.01 0.26 0.94 -0.75 4.39 4.82 2dsmB1 THR 18 HB -0.00 -0.08 0.12 -0.04 4.32 4.32 2dsmB1 THR 18 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2dsmB1 ASP 19 H -0.00 0.10 0.09 -0.55 8.40 8.04 2dsmB1 ASP 19 HA -0.01 0.18 0.60 -0.75 4.63 4.65 2dsmB1 ASP 19 HB2 0.00 0.02 0.08 -0.04 2.71 2.78 2dsmB1 ASP 19 HB3 0.00 -0.01 0.23 -0.04 2.70 2.88 2dsmB1 VAL 20 H -0.02 0.54 -0.03 -0.55 8.24 8.18 2dsmB1 VAL 20 HA -0.04 0.15 0.90 -0.75 4.13 4.39 2dsmB1 VAL 20 HB -0.02 0.04 0.08 -0.04 2.12 2.18 2dsmB1 VAL 20 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2dsmB1 VAL 20 HG23 -0.01 -0.02 -0.27 -0.04 0.95 0.61 2dsmB1 GLN 21 H -0.10 0.21 0.07 -0.55 8.47 8.11 2dsmB1 GLN 21 HA -0.07 0.24 0.79 -0.75 4.36 4.57 2dsmB1 GLN 21 HB2 -0.15 0.01 -0.00 -0.04 2.15 1.97 2dsmB1 GLN 21 HB3 -0.08 0.05 -0.06 -0.04 2.02 1.89 2dsmB1 GLN 21 HG2 -0.16 0.02 -0.10 -0.04 2.40 2.12 2dsmB1 GLN 21 HG3 -0.13 0.01 -0.07 -0.04 2.39 2.16 2dsmB1 GLN 21 HE21 -0.23 0.06 -0.09 -0.04 6.97 6.67 2dsmB1 GLN 21 HE22 -0.62 -0.08 -0.22 -0.04 7.69 6.73 2dsmB1 ILE 22 H -0.07 0.26 0.18 -0.55 8.25 8.07 2dsmB1 ILE 22 HA -0.07 -0.01 0.86 -0.75 4.18 4.20 2dsmB1 ILE 22 HB -0.04 0.10 -0.03 -0.04 1.89 1.89 2dsmB1 ILE 22 HG12 -0.04 -0.07 -0.26 -0.04 1.49 1.08 2dsmB1 ILE 22 HG13 -0.04 0.03 -0.35 -0.04 1.21 0.81 2dsmB1 ILE 22 HG23 -0.01 0.03 -0.32 -0.04 0.93 0.58 2dsmB1 ILE 22 HD13 -0.02 0.06 -0.17 -0.04 0.88 0.70 2dsmB1 ASP 23 H -0.00 -0.02 -0.02 -0.55 8.40 7.80 2dsmB1 ASP 23 HA 0.02 0.26 0.31 -0.75 4.63 4.47 2dsmB1 ASP 23 HB2 0.10 -0.21 0.22 -0.04 2.71 2.78 2dsmB1 ASP 23 HB3 0.04 0.08 0.01 -0.04 2.70 2.78 2dsmB1 PHE 24 H 0.19 0.06 0.36 -0.55 8.34 8.40 2dsmB1 PHE 24 HA -0.06 0.16 0.43 -0.75 4.62 4.40 2dsmB1 PHE 24 HB2 -0.20 0.06 0.16 -0.04 3.15 3.13 2dsmB1 PHE 24 HB3 0.07 -0.12 0.18 -0.04 3.06 3.15 2dsmB1 PHE 24 HD2 -0.18 -0.03 -0.06 -0.04 7.28 6.98 2dsmB1 PHE 24 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.29 2dsmB1 PHE 24 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 2dsmB1 TYR 25 H 0.33 -0.10 -0.14 -0.55 8.29 7.84 2dsmB1 TYR 25 HA -0.08 0.23 0.42 -0.75 4.56 4.38 2dsmB1 TYR 25 HB2 0.06 -0.16 0.07 -0.04 3.06 2.99 2dsmB1 TYR 25 HB3 0.02 0.09 0.03 -0.04 2.98 3.09 2dsmB1 TYR 25 HD2 0.17 -0.06 0.02 -0.04 7.15 7.23 2dsmB1 TYR 25 HE2 0.14 0.02 0.00 -0.04 6.85 6.97 2dsmB1 GLY 26 H 0.03 0.10 -0.57 -0.55 8.43 7.45 2dsmB1 GLY 26 HA2 -0.02 0.05 0.15 -0.51 4.01 3.68 2dsmB1 GLY 26 HA3 -0.03 0.18 0.38 -0.51 4.01 4.02 2dsmB1 ASP 27 H 0.06 -0.20 -0.27 -0.55 8.40 7.44 2dsmB1 ASP 27 HA 0.02 0.25 0.56 -0.75 4.63 4.71 2dsmB1 ASP 27 HB2 0.05 0.05 -0.00 -0.04 2.71 2.77 2dsmB1 ASP 27 HB3 0.03 -0.23 0.16 -0.04 2.70 2.62 2dsmB1 GLU 28 H 0.01 0.03 0.06 -0.55 8.60 8.15 2dsmB1 GLU 28 HA -0.02 0.09 0.33 -0.75 4.29 3.93 2dsmB1 GLU 28 HB2 -0.01 0.37 0.01 -0.04 2.09 2.42 2dsmB1 GLU 28 HB3 -0.01 -0.08 -0.12 -0.04 1.99 1.74 2dsmB1 GLU 28 HG2 -0.02 -0.05 -0.27 -0.04 2.34 1.96 2dsmB1 GLU 28 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.34 2dsmB1 VAL 29 H -0.06 0.54 0.22 -0.55 8.24 8.39 2dsmB1 VAL 29 HA -0.03 0.07 0.99 -0.75 4.13 4.41 2dsmB1 VAL 29 HB -0.23 0.23 -0.05 -0.04 2.12 2.03 2dsmB1 VAL 29 HG13 -0.25 -0.00 -0.20 -0.04 0.97 0.48 2dsmB1 VAL 29 HG23 -0.07 -0.08 -0.24 -0.04 0.95 0.51 2dsmB1 THR 30 H -0.00 0.08 0.12 -0.55 8.28 7.93 2dsmB1 THR 30 HA -0.02 0.32 0.94 -0.75 4.39 4.87 2dsmB1 THR 30 HB 0.00 0.11 0.12 -0.04 4.32 4.51 2dsmB1 THR 30 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2dsmB1 PRO 31 HA 0.07 0.13 0.45 -0.51 4.44 4.58 2dsmB1 PRO 31 HB2 0.03 0.06 0.18 -0.04 2.28 2.51 2dsmB1 PRO 31 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 2dsmB1 PRO 31 HG2 0.02 0.04 -0.00 -0.04 2.03 2.05 2dsmB1 PRO 31 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2dsmB1 PRO 31 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2dsmB1 PRO 31 HD3 0.01 0.19 0.19 -0.04 3.65 3.99 2dsmB1 VAL 32 H 0.03 -0.04 -1.03 -0.55 8.24 6.66 2dsmB1 VAL 32 HA 0.03 0.26 0.86 -0.75 4.13 4.52 2dsmB1 VAL 32 HB 0.02 -0.05 -0.05 -0.04 2.12 2.00 2dsmB1 VAL 32 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 2dsmB1 VAL 32 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 2dsmB1 ASP 33 H 0.06 0.35 0.08 -0.55 8.40 8.34 2dsmB1 ASP 33 HA 0.04 0.18 0.66 -0.75 4.63 4.76 2dsmB1 ASP 33 HB2 0.08 0.10 0.11 -0.04 2.71 2.95 2dsmB1 ASP 33 HB3 0.07 -0.11 0.12 -0.04 2.70 2.73 2dsmB1 ASP 34 H 0.06 0.09 0.16 -0.55 8.40 8.17 2dsmB1 ASP 34 HA 0.04 0.28 0.95 -0.75 4.63 5.15 2dsmB1 ASP 34 HB2 0.03 -0.17 0.26 -0.04 2.71 2.78 2dsmB1 ASP 34 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 2dsmB1 TYR 35 H 0.02 0.36 0.08 -0.55 8.29 8.19 2dsmB1 TYR 35 HA 0.01 0.18 1.09 -0.75 4.56 5.09 2dsmB1 TYR 35 HB2 0.01 -0.08 -0.25 -0.04 3.06 2.70 2dsmB1 TYR 35 HB3 0.01 -0.07 -0.27 -0.04 2.98 2.62 2dsmB1 TYR 35 HD2 0.01 -0.02 -0.27 -0.04 7.15 6.82 2dsmB1 TYR 35 HE2 0.01 0.04 -0.14 -0.04 6.85 6.72 2dsmB1 VAL 36 H 0.10 0.68 0.30 -0.55 8.24 8.76 2dsmB1 VAL 36 HA -0.12 0.21 0.92 -0.75 4.13 4.39 2dsmB1 VAL 36 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2dsmB1 VAL 36 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2dsmB1 VAL 36 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.73 2dsmB1 ILE 37 H -0.01 0.22 0.08 -0.55 8.25 7.99 2dsmB1 ILE 37 HA 0.09 0.40 0.91 -0.75 4.18 4.83 2dsmB1 ILE 37 HB 0.05 0.00 0.09 -0.04 1.89 2.00 2dsmB1 ILE 37 HG12 0.23 0.01 -0.30 -0.04 1.49 1.38 2dsmB1 ILE 37 HG13 0.15 -0.06 -0.22 -0.04 1.21 1.05 2dsmB1 ILE 37 HG23 0.08 -0.01 -0.43 -0.04 0.93 0.53 2dsmB1 ILE 37 HD13 0.20 0.03 -0.12 -0.04 0.88 0.94 2dsmB1 ASP 38 H 0.07 0.66 0.17 -0.55 8.40 8.75 2dsmB1 ASP 38 HA 0.18 0.16 0.77 -0.75 4.63 4.98 2dsmB1 ASP 38 HB2 0.22 0.02 -0.00 -0.04 2.71 2.91 2dsmB1 ASP 38 HB3 0.24 0.03 0.19 -0.04 2.70 3.12 2dsmB1 GLY 39 H 0.14 0.38 0.02 -0.55 8.43 8.43 2dsmB1 GLY 39 HA2 0.14 0.02 0.23 -0.51 4.01 3.89 2dsmB1 GLY 39 HA3 0.17 0.19 -0.35 -0.51 4.01 3.52 2dsmB1 GLY 40 H 0.10 -0.01 -1.02 -0.55 8.43 6.95 2dsmB1 GLY 40 HA2 0.06 0.01 0.18 -0.51 4.01 3.76 2dsmB1 GLY 40 HA3 0.07 0.22 0.60 -0.51 4.01 4.39 2dsmB1 GLU 41 H 0.09 0.34 -0.10 -0.55 8.60 8.37 2dsmB1 GLU 41 HA 0.04 0.19 0.68 -0.75 4.29 4.44 2dsmB1 GLU 41 HB2 0.00 0.00 0.08 -0.04 2.09 2.13 2dsmB1 GLU 41 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2dsmB1 GLU 41 HG2 0.07 0.04 -0.07 -0.04 2.34 2.35 2dsmB1 GLU 41 HG3 0.11 0.05 -0.04 -0.04 2.34 2.41 2dsmB1 ILE 42 H 0.03 0.25 0.15 -0.55 8.25 8.12 2dsmB1 ILE 42 HA 0.13 0.18 0.68 -0.75 4.18 4.41 2dsmB1 ILE 42 HB -0.01 0.25 0.10 -0.04 1.89 2.19 2dsmB1 ILE 42 HG12 0.18 -0.02 -0.20 -0.04 1.49 1.41 2dsmB1 ILE 42 HG13 0.07 0.05 -0.21 -0.04 1.21 1.08 2dsmB1 ILE 42 HG23 -0.00 -0.08 -0.40 -0.04 0.93 0.41 2dsmB1 ILE 42 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.65 2dsmB1 ILE 43 H 0.10 0.71 0.26 -0.55 8.25 8.77 2dsmB1 ILE 43 HA 0.06 -0.15 0.94 -0.75 4.18 4.28 2dsmB1 ILE 43 HB -0.02 0.03 0.12 -0.04 1.89 1.98 2dsmB1 ILE 43 HG12 -0.88 0.02 -0.04 -0.04 1.49 0.55 2dsmB1 ILE 43 HG13 -0.30 0.09 -0.32 -0.04 1.21 0.65 2dsmB1 ILE 43 HG23 0.03 0.05 -0.10 -0.04 0.93 0.86 2dsmB1 ILE 43 HD13 -0.27 0.04 -0.16 -0.04 0.88 0.45 2dsmB1 LEU 44 H 0.09 0.02 0.17 -0.55 8.37 8.11 2dsmB1 LEU 44 HA 0.11 0.35 0.85 -0.75 4.35 4.90 2dsmB1 LEU 44 HB2 0.04 -0.05 0.20 -0.04 1.64 1.78 2dsmB1 LEU 44 HB3 0.04 -0.00 0.17 -0.04 1.64 1.81 2dsmB1 LEU 44 HG 0.05 -0.12 0.06 -0.04 1.64 1.59 2dsmB1 LEU 44 HD13 0.02 0.07 0.08 -0.04 0.93 1.06 2dsmB1 LEU 44 HD23 0.08 0.02 -0.04 -0.04 0.89 0.91 2dsmB1 ARG 45 H 0.05 0.87 0.44 -0.55 8.46 9.27 2dsmB1 ARG 45 HA 0.04 -0.02 0.55 -0.75 4.34 4.15 2dsmB1 ARG 45 HB2 0.02 0.07 0.18 -0.04 1.90 2.13 2dsmB1 ARG 45 HB3 0.02 0.05 0.16 -0.04 1.80 1.99 2dsmB1 ARG 45 HG2 0.03 -0.06 0.04 -0.04 1.67 1.64 2dsmB1 ARG 45 HG3 0.02 0.03 -0.06 -0.04 1.67 1.61 2dsmB1 ARG 45 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2dsmB1 ARG 45 HD3 0.00 0.03 -0.03 -0.04 3.22 3.19 2dsmB1 GLU 46 H 0.02 -0.01 -0.57 -0.55 8.60 7.50 2dsmB1 GLU 46 HA -0.01 0.20 0.66 -0.75 4.29 4.38 2dsmB1 GLU 46 HB2 -0.04 -0.06 0.02 -0.04 2.09 1.97 2dsmB1 GLU 46 HB3 -0.04 0.09 0.09 -0.04 1.99 2.09 2dsmB1 GLU 46 HG2 -0.00 0.08 0.05 -0.04 2.34 2.42 2dsmB1 GLU 46 HG3 0.01 -0.13 0.08 -0.04 2.34 2.26 2dsmB1 ASN 47 H 0.01 0.42 -0.13 -0.55 8.53 8.28 2dsmB1 ASN 47 HA 0.00 0.26 0.85 -0.75 4.76 5.11 2dsmB1 ASN 47 HB2 0.10 -0.05 0.06 -0.04 2.88 2.95 2dsmB1 ASN 47 HB3 0.14 0.02 0.15 -0.04 2.79 3.06 2dsmB1 ASN 47 HD21 -0.06 -0.12 -0.01 -0.04 7.03 6.80 2dsmB1 ASN 47 HD22 -0.30 0.09 -0.07 -0.04 7.74 7.41 2dsmB1 LEU 48 H 0.04 0.10 0.05 -0.55 8.37 8.00 2dsmB1 LEU 48 HA 0.08 0.03 0.30 -0.75 4.35 4.00 2dsmB1 LEU 48 HB2 0.05 0.05 -0.16 -0.04 1.64 1.54 2dsmB1 LEU 48 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 2dsmB1 LEU 48 HG 0.07 0.00 -0.20 -0.04 1.64 1.48 2dsmB1 LEU 48 HD13 0.08 0.00 -0.01 -0.04 0.93 0.96 2dsmB1 LEU 48 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 2dsmB1 GLU 49 H 0.04 0.18 -0.26 -0.55 8.60 8.01 2dsmB1 GLU 49 HA 0.03 0.09 0.29 -0.75 4.29 3.96 2dsmB1 GLU 49 HB2 0.02 0.01 -0.00 -0.04 2.09 2.07 2dsmB1 GLU 49 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 2dsmB1 GLU 49 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2dsmB1 GLU 49 HG3 0.01 0.07 0.01 -0.04 2.34 2.40 2dsmB1 ARG 50 H 0.05 0.17 -0.37 -0.55 8.46 7.75 2dsmB1 ARG 50 HA 0.02 0.13 0.42 -0.75 4.34 4.15 2dsmB1 ARG 50 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 2dsmB1 ARG 50 HB3 0.09 0.06 0.10 -0.04 1.80 2.01 2dsmB1 ARG 50 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.62 2dsmB1 ARG 50 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 2dsmB1 ARG 50 HD2 0.11 -0.00 0.02 -0.04 3.22 3.31 2dsmB1 ARG 50 HD3 0.14 -0.01 -0.02 -0.04 3.22 3.29 2dsmB1 TYR 51 H 0.12 0.43 -0.05 -0.55 8.29 8.24 2dsmB1 TYR 51 HA -0.16 0.07 0.44 -0.75 4.56 4.15 2dsmB1 TYR 51 HB2 -0.18 0.01 0.11 -0.04 3.06 2.97 2dsmB1 TYR 51 HB3 -0.06 0.06 0.10 -0.04 2.98 3.04 2dsmB1 TYR 51 HD2 -0.47 0.02 -0.04 -0.04 7.15 6.62 2dsmB1 TYR 51 HE2 -0.21 0.03 0.02 -0.04 6.85 6.65 2dsmB1 LEU 52 H 0.08 0.56 -0.23 -0.55 8.37 8.23 2dsmB1 LEU 52 HA -0.01 -0.12 0.56 -0.75 4.35 4.02 2dsmB1 LEU 52 HB2 0.04 0.13 0.06 -0.04 1.64 1.82 2dsmB1 LEU 52 HB3 0.05 0.02 0.03 -0.04 1.64 1.70 2dsmB1 LEU 52 HG 0.10 0.26 0.01 -0.04 1.64 1.97 2dsmB1 LEU 52 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2dsmB1 LEU 52 HD23 0.17 -0.04 -0.06 -0.04 0.89 0.92 2dsmB1 ARG 53 H -0.02 0.22 -0.35 -0.55 8.46 7.76 2dsmB1 ARG 53 HA -0.04 0.05 0.48 -0.75 4.34 4.08 2dsmB1 ARG 53 HB2 -0.01 -0.00 0.14 -0.04 1.90 1.98 2dsmB1 ARG 53 HB3 -0.03 0.15 0.25 -0.04 1.80 2.13 2dsmB1 ARG 53 HG2 -0.04 0.05 -0.17 -0.04 1.67 1.47 2dsmB1 ARG 53 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 2dsmB1 ARG 53 HD2 -0.03 0.02 -0.06 -0.04 3.22 3.12 2dsmB1 ARG 53 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2dsmB1 GLU 54 H -0.13 0.42 -0.08 -0.55 8.60 8.27 2dsmB1 GLU 54 HA -0.11 0.09 0.38 -0.75 4.29 3.89 2dsmB1 GLU 54 HB2 -0.26 -0.07 0.14 -0.04 2.09 1.86 2dsmB1 GLU 54 HB3 -0.14 -0.02 0.02 -0.04 1.99 1.82 2dsmB1 GLU 54 HG2 -0.06 -0.00 -0.02 -0.04 2.34 2.22 2dsmB1 GLU 54 HG3 -0.07 0.20 0.09 -0.04 2.34 2.52 2dsmB1 GLN 55 H -0.42 0.53 0.04 -0.55 8.47 8.07 2dsmB1 GLN 55 HA -0.28 0.17 0.62 -0.75 4.36 4.10 2dsmB1 GLN 55 HB2 -0.88 -0.02 0.10 -0.04 2.15 1.30 2dsmB1 GLN 55 HB3 -1.05 0.02 0.27 -0.04 2.02 1.22 2dsmB1 GLN 55 HG2 -0.19 -0.03 0.04 -0.04 2.40 2.19 2dsmB1 GLN 55 HG3 -0.24 -0.25 -0.11 -0.04 2.39 1.75 2dsmB1 GLN 55 HE21 0.07 -0.05 0.01 -0.04 6.97 6.96 2dsmB1 GLN 55 HE22 -0.00 0.03 0.00 -0.04 7.69 7.67 2dsmB1 LEU 56 H -0.26 0.21 0.19 -0.55 8.37 7.96 2dsmB1 LEU 56 HA -0.00 -0.13 0.32 -0.75 4.35 3.79 2dsmB1 LEU 56 HB2 -0.07 0.50 0.04 -0.04 1.64 2.07 2dsmB1 LEU 56 HB3 -0.16 0.14 0.18 -0.04 1.64 1.76 2dsmB1 LEU 56 HG 0.21 -0.09 0.10 -0.04 1.64 1.82 2dsmB1 LEU 56 HD13 0.10 -0.01 0.04 -0.04 0.93 1.01 2dsmB1 LEU 56 HD23 0.03 0.00 0.04 -0.04 0.89 0.92 2dsmB1 GLY 57 H -0.21 -0.06 -0.21 -0.55 8.43 7.40 2dsmB1 GLY 57 HA2 -0.59 0.24 0.36 -0.51 4.01 3.51 2dsmB1 GLY 57 HA3 -0.25 0.03 0.14 -0.51 4.01 3.43 2dsmB1 PHE 58 H 0.04 -0.12 -0.09 -0.55 8.34 7.62 2dsmB1 PHE 58 HA 0.10 -0.15 0.05 -0.75 4.62 3.87 2dsmB1 PHE 58 HB2 0.18 0.13 0.07 -0.04 3.15 3.49 2dsmB1 PHE 58 HB3 0.10 -0.06 0.08 -0.04 3.06 3.14 2dsmB1 PHE 58 HD2 0.28 -0.06 -0.17 -0.04 7.28 7.28 2dsmB1 PHE 58 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 2dsmB1 PHE 58 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2dsmB1 GLU 59 H 0.28 0.10 0.11 -0.55 8.60 8.55 2dsmB1 GLU 59 HA 0.14 0.23 0.60 -0.75 4.29 4.51 2dsmB1 GLU 59 HB2 0.11 0.17 0.19 -0.04 2.09 2.51 2dsmB1 GLU 59 HB3 0.09 -0.07 0.25 -0.04 1.99 2.22 2dsmB1 GLU 59 HG2 0.06 0.01 0.03 -0.04 2.34 2.40 2dsmB1 GLU 59 HG3 0.06 -0.06 -0.18 -0.04 2.34 2.13 2dsmB1 PHE 60 H 0.21 0.27 -0.07 -0.55 8.34 8.20 2dsmB1 PHE 60 HA 0.11 0.09 0.82 -0.75 4.62 4.87 2dsmB1 PHE 60 HB2 0.03 0.22 0.07 -0.04 3.15 3.43 2dsmB1 PHE 60 HB3 0.02 -0.02 0.14 -0.04 3.06 3.15 2dsmB1 PHE 60 HD2 0.26 -0.01 -0.09 -0.04 7.28 7.39 2dsmB1 PHE 60 HE2 0.14 -0.04 -0.01 -0.04 7.38 7.44 2dsmB1 PHE 60 HZ 0.08 -0.03 0.01 -0.04 7.32 7.33 2dsmB1 LYS 61 H -0.19 0.17 0.19 -0.55 8.42 8.04 2dsmB1 LYS 61 HA 0.06 0.22 0.91 -0.75 4.32 4.75 2dsmB1 LYS 61 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 2dsmB1 LYS 61 HB3 0.01 -0.04 0.20 -0.04 1.79 1.92 2dsmB1 LYS 61 HG2 0.04 -0.05 -0.46 -0.04 1.46 0.95 2dsmB1 LYS 61 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 2dsmB1 LYS 61 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2dsmB1 LYS 61 HD3 0.06 0.18 -0.08 -0.04 1.68 1.80 2dsmB1 LYS 61 HE2 0.05 -0.03 -0.12 -0.04 2.99 2.85 2dsmB1 LYS 61 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.93 2dsmB1 ASN 62 H 0.01 0.32 0.20 -0.55 8.53 8.51 2dsmB1 ASN 62 HA -0.02 0.14 0.26 -0.75 4.76 4.38 2dsmB1 ASN 62 HB2 0.02 -0.14 0.26 -0.04 2.88 2.98 2dsmB1 ASN 62 HB3 0.03 0.28 0.22 -0.04 2.79 3.28 2dsmB1 ASN 62 HD21 0.10 0.19 -0.42 -0.04 7.03 6.85 2dsmB1 ASN 62 HD22 0.08 0.04 -0.10 -0.04 7.74 7.71 2dsmB1 ALA 63 H 0.00 0.18 0.16 -0.55 8.40 8.20 2dsmB1 ALA 63 HA -0.00 0.18 0.48 -0.75 4.34 4.24 2dsmB1 ALA 63 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2dsmB1 GLN 64 H 0.02 -0.03 -0.45 -0.55 8.47 7.47 2dsmB1 GLN 64 HA 0.04 -0.01 0.21 -0.75 4.36 3.85 2dsmB1 GLN 64 HB2 0.02 0.23 -0.10 -0.04 2.15 2.26 2dsmB1 GLN 64 HB3 0.03 0.01 0.14 -0.04 2.02 2.16 2dsmB1 GLN 64 HG2 0.02 0.26 -0.21 -0.04 2.40 2.43 2dsmB1 GLN 64 HG3 0.02 0.03 -0.04 -0.04 2.39 2.36 2dsmB1 GLN 64 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 2dsmB1 GLN 64 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 2dsmB1 LEU 65 H 0.02 -0.09 -0.52 -0.55 8.37 7.24 2dsmB1 LEU 65 HA 0.04 0.19 0.30 -0.75 4.35 4.13 2dsmB1 LEU 65 HB2 -0.01 -0.12 -0.07 -0.04 1.64 1.39 2dsmB1 LEU 65 HB3 -0.14 0.07 -0.07 -0.04 1.64 1.45 2dsmB1 LEU 65 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 2dsmB1 LEU 65 HD13 -0.11 -0.00 -0.02 -0.04 0.93 0.76 2dsmB1 LEU 65 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 2dsmB1 GLU 66 H 0.08 -0.10 -0.32 -0.55 8.60 7.71 2dsmB1 GLU 66 HA 0.11 -0.08 0.26 -0.75 4.29 3.83 2dsmB1 GLU 66 HB2 0.09 -0.00 -0.07 -0.04 2.09 2.06 2dsmB1 GLU 66 HB3 0.09 0.20 0.03 -0.04 1.99 2.28 2dsmB1 GLU 66 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 2dsmB1 GLU 66 HG3 0.08 -0.01 -0.00 -0.04 2.34 2.36 2dsmB1 HIS 67 H 0.11 0.06 -0.18 -0.55 8.41 7.85 2dsmB1 HIS 67 HA 0.02 0.25 0.77 -0.75 4.63 4.91 2dsmB1 HIS 67 HB2 -0.03 -0.12 -0.12 -0.04 3.26 2.96 2dsmB1 HIS 67 HB3 -0.09 0.00 0.05 -0.04 3.20 3.12 2dsmB1 HIS 67 HD2 -0.06 -0.03 -0.04 -0.04 6.97 6.79 2dsmB1 HIS 67 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2dsmB1 HIS 68 H 0.17 0.17 -0.13 -0.55 8.41 8.07 2dsmB1 HIS 68 HA 0.11 0.04 0.56 -0.75 4.63 4.59 2dsmB1 HIS 68 HB2 0.04 -0.03 0.05 -0.04 3.26 3.28 2dsmB1 HIS 68 HB3 0.09 0.11 -0.12 -0.04 3.20 3.25 2dsmB1 HIS 68 HD2 0.10 0.01 0.04 -0.04 6.97 7.08 2dsmB1 HIS 68 HE1 0.05 0.01 -0.01 -0.04 7.75 7.76 2dsmB1 HIS 69 H 0.27 0.15 0.16 -0.55 8.41 8.45 2dsmB1 HIS 69 HA 0.10 0.14 0.44 -0.75 4.63 4.56 2dsmB1 HIS 69 HB2 0.08 -0.03 0.10 -0.04 3.26 3.38 2dsmB1 HIS 69 HB3 0.08 0.02 0.10 -0.04 3.20 3.36 2dsmB1 HIS 69 HD2 0.03 -0.01 0.08 -0.04 6.97 7.02 2dsmB1 HIS 69 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 2dsmB1 HIS 70 H 0.31 -0.00 -0.52 -0.55 8.41 7.64 2dsmB1 HIS 70 HA 0.11 0.16 0.60 -0.75 4.63 4.75 2dsmB1 HIS 70 HB2 0.08 0.03 -0.08 -0.04 3.26 3.25 2dsmB1 HIS 70 HB3 0.08 -0.04 0.06 -0.04 3.20 3.26 2dsmB1 HIS 70 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 2dsmB1 HIS 70 HE1 -0.16 -0.01 -0.08 -0.04 7.75 7.45 2dsmB1 HIS 71 H 0.04 0.17 -0.07 -0.55 8.41 8.00 2dsmB1 HIS 71 HA -0.05 -0.02 0.27 -0.75 4.63 4.07 2dsmB1 HIS 71 HB2 -0.09 0.00 0.02 -0.04 3.26 3.15 2dsmB1 HIS 71 HB3 -0.08 0.05 0.07 -0.04 3.20 3.20 2dsmB1 HIS 71 HD2 -0.09 0.01 0.05 -0.04 6.97 6.90 2dsmB1 HIS 71 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67 2dsmB1 HIS 72 H -0.06 0.13 0.19 -0.55 8.41 8.11 2dsmB1 HIS 72 HA -0.13 0.08 0.13 -0.75 4.63 3.96 2dsmB1 HIS 72 HB2 -0.28 0.22 -0.10 -0.04 3.26 3.06 2dsmB1 HIS 72 HB3 -0.10 -0.00 -0.05 -0.04 3.20 3.01 2dsmB1 HIS 72 HD2 -0.11 0.04 0.04 -0.04 6.97 6.90 2dsmB1 HIS 72 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68