============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 -6.812 -2.167 -12.633 -99.200 -91.000 TYR 5 0.840 -2.708 3.235 -9.265 -99.200 -91.000 TRP 9 1.040 2.205 5.302 -2.753 -99.200 -91.000 TRP6 9 1.020 0.392 6.667 -3.399 -99.200 -91.000 TYR 26 0.840 1.853 -3.579 0.734 -99.200 -91.000 TYR 37 0.840 1.822 -7.870 6.786 -99.200 -91.000 TYR 41 0.840 -0.655 -1.401 -5.297 -99.200 -91.000 HIS 47 0.900 -12.806 3.295 -1.590 -99.200 -91.000 TYR 50 0.840 -1.783 -1.270 0.215 -99.200 -91.000 TRP 51 1.040 -5.828 -11.198 -0.660 -99.200 -91.000 TRP6 51 1.020 -4.813 -12.512 -2.336 -99.200 -91.000 PHE 56 1.000 -2.457 -6.409 5.815 -99.200 -91.000 PHE 62 1.000 -4.636 5.534 -4.830 -99.200 -91.000 HIS 69 0.900 -7.122 10.003 3.976 -99.200 -91.000 HIS 70 0.900 -2.415 1.780 4.530 -99.200 -91.000 PHE 75 1.000 1.426 5.270 4.642 -99.200 -91.000 TYR 76 0.840 1.125 13.476 3.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmbA13 MET 1 HA -0.09 -0.02 0.16 -0.75 4.52 3.81 2jmbA13 MET 1 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 2jmbA13 MET 1 HB3 -0.08 -0.02 0.17 -0.04 2.03 2.05 2jmbA13 MET 1 HG2 -0.05 -0.01 0.04 -0.04 2.63 2.56 2jmbA13 MET 1 HG3 -0.05 0.01 0.06 -0.04 2.56 2.53 2jmbA13 MET 1 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 2jmbA13 GLN 2 H -0.11 0.24 0.17 -0.55 8.47 8.22 2jmbA13 GLN 2 HA -0.24 0.10 1.00 -0.75 4.36 4.47 2jmbA13 GLN 2 HB2 -0.09 0.20 0.20 -0.04 2.15 2.41 2jmbA13 GLN 2 HB3 -0.05 -0.04 -0.05 -0.04 2.02 1.83 2jmbA13 GLN 2 HG2 -0.07 -0.03 0.13 -0.04 2.40 2.39 2jmbA13 GLN 2 HG3 -0.10 0.09 0.04 -0.04 2.39 2.37 2jmbA13 GLN 2 HE21 0.07 -0.04 -0.01 -0.04 6.97 6.94 2jmbA13 GLN 2 HE22 -0.02 0.07 0.05 -0.04 7.69 7.74 2jmbA13 HIS 3 H 0.02 0.06 0.25 -0.55 8.41 8.19 2jmbA13 HIS 3 HA 0.07 0.23 0.99 -0.75 4.63 5.17 2jmbA13 HIS 3 HB2 0.32 -0.10 0.23 -0.04 3.26 3.67 2jmbA13 HIS 3 HB3 0.11 0.06 0.10 -0.04 3.20 3.43 2jmbA13 HIS 3 HD2 0.09 -0.07 0.24 -0.04 6.97 7.19 2jmbA13 HIS 3 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 2jmbA13 PRO 4 HA 0.21 -0.07 0.40 -0.51 4.44 4.48 2jmbA13 PRO 4 HB2 0.09 0.06 -0.08 -0.04 2.28 2.32 2jmbA13 PRO 4 HB3 0.11 -0.10 0.03 -0.04 2.02 2.03 2jmbA13 PRO 4 HG2 0.05 0.04 0.02 -0.04 2.03 2.10 2jmbA13 PRO 4 HG3 0.03 0.11 -0.07 -0.04 2.03 2.07 2jmbA13 PRO 4 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 2jmbA13 PRO 4 HD3 0.05 0.41 0.23 -0.04 3.65 4.30 2jmbA13 TYR 5 H 0.47 -0.11 0.16 -0.55 8.29 8.27 2jmbA13 TYR 5 HA 0.23 0.19 0.73 -0.75 4.56 4.95 2jmbA13 TYR 5 HB2 0.38 -0.11 -0.08 -0.04 3.06 3.21 2jmbA13 TYR 5 HB3 0.34 0.05 -0.12 -0.04 2.98 3.21 2jmbA13 TYR 5 HD2 0.36 0.06 -0.27 -0.04 7.15 7.25 2jmbA13 TYR 5 HE2 0.30 -0.04 -0.03 -0.04 6.85 7.05 2jmbA13 VAL 6 H 0.48 -0.10 0.09 -0.55 8.24 8.16 2jmbA13 VAL 6 HA 0.28 0.18 0.24 -0.75 4.13 4.08 2jmbA13 VAL 6 HB 0.14 0.23 0.08 -0.04 2.12 2.53 2jmbA13 VAL 6 HG13 0.10 0.02 -0.05 -0.04 0.97 1.01 2jmbA13 VAL 6 HG23 0.15 0.03 -0.26 -0.04 0.95 0.83 2jmbA13 GLY 7 H 0.24 0.36 0.30 -0.55 8.43 8.79 2jmbA13 GLY 7 HA2 -0.02 0.03 0.39 -0.51 4.01 3.89 2jmbA13 GLY 7 HA3 -0.06 0.19 0.50 -0.51 4.01 4.13 2jmbA13 ILE 8 H -0.15 0.18 0.17 -0.55 8.25 7.90 2jmbA13 ILE 8 HA 0.13 0.18 0.96 -0.75 4.18 4.69 2jmbA13 ILE 8 HB -0.03 -0.03 0.30 -0.04 1.89 2.09 2jmbA13 ILE 8 HG12 0.06 -0.08 -0.12 -0.04 1.49 1.31 2jmbA13 ILE 8 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 2jmbA13 ILE 8 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 2jmbA13 ILE 8 HD13 0.05 0.02 -0.04 -0.04 0.88 0.86 2jmbA13 TRP 9 H 0.43 0.75 0.31 -0.55 7.97 8.91 2jmbA13 TRP 9 HA 0.10 0.32 0.57 -0.75 4.62 4.86 2jmbA13 TRP 9 HB2 -0.17 -0.04 0.08 -0.04 3.23 3.06 2jmbA13 TRP 9 HB3 0.04 -0.03 -0.24 -0.04 3.23 2.96 2jmbA13 TRP 9 HD1 -0.04 0.25 -0.01 -0.04 7.22 7.38 2jmbA13 TRP 9 HE1 -0.04 -0.01 -0.30 -0.04 10.20 9.82 2jmbA13 TRP 9 HE3 -0.05 0.07 -0.43 -0.04 7.59 7.14 2jmbA13 TRP 9 HZ2 -0.22 0.06 -0.19 -0.04 7.44 7.06 2jmbA13 TRP 9 HZ3 -0.34 0.07 -0.56 -0.04 7.13 6.25 2jmbA13 TRP 9 HH2 -0.78 0.08 -0.17 -0.04 7.19 6.28 2jmbA13 VAL 10 H 0.27 0.85 0.32 -0.55 8.24 9.13 2jmbA13 VAL 10 HA 0.42 0.07 1.04 -0.75 4.13 4.90 2jmbA13 VAL 10 HB 0.13 0.10 0.02 -0.04 2.12 2.34 2jmbA13 VAL 10 HG13 0.10 0.14 0.06 -0.04 0.97 1.23 2jmbA13 VAL 10 HG23 0.13 -0.02 -0.15 -0.04 0.95 0.87 2jmbA13 THR 11 H 0.09 0.34 0.28 -0.55 8.28 8.44 2jmbA13 THR 11 HA -0.26 0.35 0.61 -0.75 4.39 4.34 2jmbA13 THR 11 HB -0.09 -0.21 0.27 -0.04 4.32 4.25 2jmbA13 THR 11 HG23 -0.52 0.04 0.06 -0.04 1.22 0.75 2jmbA13 ALA 12 H 0.07 0.18 0.28 -0.55 8.40 8.39 2jmbA13 ALA 12 HA -0.18 0.20 0.56 -0.75 4.34 4.17 2jmbA13 ALA 12 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 2jmbA13 ASP 13 H -0.01 -0.13 -0.07 -0.55 8.40 7.65 2jmbA13 ASP 13 HA -0.03 0.30 0.85 -0.75 4.63 4.99 2jmbA13 ASP 13 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.67 2jmbA13 ASP 13 HB3 -0.01 -0.00 -0.05 -0.04 2.70 2.60 2jmbA13 GLY 14 H -0.00 -0.14 -0.13 -0.55 8.43 7.61 2jmbA13 GLY 14 HA2 0.03 0.08 0.26 -0.51 4.01 3.87 2jmbA13 GLY 14 HA3 0.01 0.25 0.60 -0.51 4.01 4.36 2jmbA13 ARG 15 H 0.00 -0.09 -0.00 -0.55 8.46 7.82 2jmbA13 ARG 15 HA 0.02 0.18 0.49 -0.75 4.34 4.28 2jmbA13 ARG 15 HB2 0.02 0.03 -0.02 -0.04 1.90 1.88 2jmbA13 ARG 15 HB3 0.01 0.08 0.08 -0.04 1.80 1.92 2jmbA13 ARG 15 HG2 -0.01 0.09 0.03 -0.04 1.67 1.73 2jmbA13 ARG 15 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.57 2jmbA13 ARG 15 HD2 -0.04 -0.28 0.16 -0.04 3.22 3.02 2jmbA13 ARG 15 HD3 -0.01 0.06 0.07 -0.04 3.22 3.29 2jmbA13 ILE 16 H 0.05 -0.02 -0.06 -0.55 8.25 7.68 2jmbA13 ILE 16 HA 0.09 0.21 0.76 -0.75 4.18 4.49 2jmbA13 ILE 16 HB 0.13 0.03 0.00 -0.04 1.89 2.02 2jmbA13 ILE 16 HG12 0.31 0.02 -0.14 -0.04 1.49 1.65 2jmbA13 ILE 16 HG13 0.34 -0.13 -0.29 -0.04 1.21 1.09 2jmbA13 ILE 16 HG23 0.07 0.02 -0.28 -0.04 0.93 0.70 2jmbA13 ILE 16 HD13 0.35 0.01 -0.34 -0.04 0.88 0.86 2jmbA13 ARG 17 H 0.14 0.39 0.07 -0.55 8.46 8.50 2jmbA13 ARG 17 HA 0.25 0.15 0.92 -0.75 4.34 4.91 2jmbA13 ARG 17 HB2 0.12 0.07 -0.04 -0.04 1.90 2.00 2jmbA13 ARG 17 HB3 0.09 0.09 -0.00 -0.04 1.80 1.94 2jmbA13 ARG 17 HG2 0.09 -0.12 -0.28 -0.04 1.67 1.32 2jmbA13 ARG 17 HG3 0.11 0.00 -0.26 -0.04 1.67 1.48 2jmbA13 ARG 17 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 2jmbA13 ARG 17 HD3 0.06 0.05 -0.06 -0.04 3.22 3.23 2jmbA13 GLN 18 H 0.22 0.70 0.12 -0.55 8.47 8.96 2jmbA13 GLN 18 HA 0.06 0.14 1.02 -0.75 4.36 4.83 2jmbA13 GLN 18 HB2 -0.28 -0.05 -0.14 -0.04 2.15 1.65 2jmbA13 GLN 18 HB3 -0.20 0.06 0.11 -0.04 2.02 1.96 2jmbA13 GLN 18 HG2 -0.04 -0.02 -0.35 -0.04 2.40 1.95 2jmbA13 GLN 18 HG3 -0.29 -0.02 -0.21 -0.04 2.39 1.83 2jmbA13 GLN 18 HE21 -1.00 0.01 -0.19 -0.04 6.97 5.75 2jmbA13 GLN 18 HE22 -1.09 0.00 -0.22 -0.04 7.69 6.35 2jmbA13 GLU 19 H 0.11 0.98 0.33 -0.55 8.60 9.48 2jmbA13 GLU 19 HA 0.19 0.11 0.91 -0.75 4.29 4.74 2jmbA13 GLU 19 HB2 0.09 -0.01 0.02 -0.04 2.09 2.15 2jmbA13 GLU 19 HB3 0.09 0.03 0.16 -0.04 1.99 2.23 2jmbA13 GLU 19 HG2 0.11 -0.04 -0.53 -0.04 2.34 1.85 2jmbA13 GLU 19 HG3 0.10 -0.02 -0.14 -0.04 2.34 2.24 2jmbA13 LEU 20 H 0.30 0.78 0.32 -0.55 8.37 9.21 2jmbA13 LEU 20 HA 0.32 0.24 1.10 -0.75 4.35 5.26 2jmbA13 LEU 20 HB2 0.49 -0.04 0.23 -0.04 1.64 2.27 2jmbA13 LEU 20 HB3 0.46 -0.12 0.13 -0.04 1.64 2.07 2jmbA13 LEU 20 HG 0.29 0.08 -0.09 -0.04 1.64 1.88 2jmbA13 LEU 20 HD13 -0.38 0.00 -0.21 -0.04 0.93 0.30 2jmbA13 LEU 20 HD23 0.08 0.06 -0.22 -0.04 0.89 0.77 2jmbA13 LEU 21 H 0.22 0.39 0.01 -0.55 8.37 8.45 2jmbA13 LEU 21 HA 0.11 0.16 0.41 -0.75 4.35 4.27 2jmbA13 LEU 21 HB2 0.09 -0.03 -0.06 -0.04 1.64 1.60 2jmbA13 LEU 21 HB3 0.06 -0.17 -0.04 -0.04 1.64 1.45 2jmbA13 LEU 21 HG 0.03 0.03 -0.01 -0.04 1.64 1.66 2jmbA13 LEU 21 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 2jmbA13 LEU 21 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 2jmbA13 PRO 22 HA 0.09 0.13 0.40 -0.51 4.44 4.55 2jmbA13 PRO 22 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 2jmbA13 PRO 22 HB3 0.05 0.08 0.12 -0.04 2.02 2.22 2jmbA13 PRO 22 HG2 0.04 0.07 0.07 -0.04 2.03 2.16 2jmbA13 PRO 22 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 2jmbA13 PRO 22 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 2jmbA13 PRO 22 HD3 0.07 0.14 0.22 -0.04 3.65 4.04 2jmbA13 ASN 23 H 0.06 0.00 -0.57 -0.55 8.53 7.47 2jmbA13 ASN 23 HA 0.03 0.23 0.63 -0.75 4.76 4.90 2jmbA13 ASN 23 HB2 0.02 0.00 -0.00 -0.04 2.88 2.86 2jmbA13 ASN 23 HB3 0.01 -0.06 -0.05 -0.04 2.79 2.66 2jmbA13 ASN 23 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 2jmbA13 ASN 23 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 2jmbA13 GLY 24 H 0.10 0.24 -0.56 -0.55 8.43 7.66 2jmbA13 GLY 24 HA2 0.16 -0.23 0.40 -0.51 4.01 3.83 2jmbA13 GLY 24 HA3 -0.00 0.15 0.42 -0.51 4.01 4.07 2jmbA13 ARG 25 H 0.14 0.16 0.01 -0.55 8.46 8.23 2jmbA13 ARG 25 HA -0.08 0.19 0.83 -0.75 4.34 4.52 2jmbA13 ARG 25 HB2 0.02 -0.16 -0.05 -0.04 1.90 1.67 2jmbA13 ARG 25 HB3 -0.04 0.17 0.24 -0.04 1.80 2.13 2jmbA13 ARG 25 HG2 -0.03 0.07 -0.88 -0.04 1.67 0.79 2jmbA13 ARG 25 HG3 -0.03 -0.04 -0.10 -0.04 1.67 1.46 2jmbA13 ARG 25 HD2 -0.05 0.19 0.16 -0.04 3.22 3.47 2jmbA13 ARG 25 HD3 -0.11 0.11 0.28 -0.04 3.22 3.46 2jmbA13 TYR 26 H 0.02 0.37 0.12 -0.55 8.29 8.25 2jmbA13 TYR 26 HA 0.14 0.31 1.01 -0.75 4.56 5.27 2jmbA13 TYR 26 HB2 -0.09 0.04 -0.17 -0.04 3.06 2.80 2jmbA13 TYR 26 HB3 0.36 -0.01 -0.37 -0.04 2.98 2.91 2jmbA13 TYR 26 HD2 0.04 0.03 -0.43 -0.04 7.15 6.75 2jmbA13 TYR 26 HE2 -0.07 0.09 -0.31 -0.04 6.85 6.51 2jmbA13 ASP 27 H 0.20 0.57 0.19 -0.55 8.40 8.82 2jmbA13 ASP 27 HA -0.07 0.18 0.87 -0.75 4.63 4.86 2jmbA13 ASP 27 HB2 0.02 -0.00 -0.03 -0.04 2.71 2.66 2jmbA13 ASP 27 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 2jmbA13 GLU 28 H 0.12 0.63 0.29 -0.55 8.60 9.09 2jmbA13 GLU 28 HA 0.08 0.27 1.35 -0.75 4.29 5.24 2jmbA13 GLU 28 HB2 -0.03 -0.04 -0.05 -0.04 2.09 1.93 2jmbA13 GLU 28 HB3 0.09 0.05 0.10 -0.04 1.99 2.19 2jmbA13 GLU 28 HG2 0.07 -0.09 -0.38 -0.04 2.34 1.90 2jmbA13 GLU 28 HG3 0.10 -0.00 -0.26 -0.04 2.34 2.14 2jmbA13 ALA 29 H 0.08 0.92 0.41 -0.55 8.40 9.26 2jmbA13 ALA 29 HA 0.04 -0.03 1.13 -0.75 4.34 4.74 2jmbA13 ALA 29 HB3 0.04 0.01 0.10 -0.04 1.41 1.53 2jmbA13 ARG 30 H 0.05 0.37 0.22 -0.55 8.46 8.55 2jmbA13 ARG 30 HA 0.07 0.05 0.95 -0.75 4.34 4.66 2jmbA13 ARG 30 HB2 0.05 0.17 0.06 -0.04 1.90 2.14 2jmbA13 ARG 30 HB3 0.06 0.04 0.11 -0.04 1.80 1.96 2jmbA13 ARG 30 HG2 0.09 -0.17 -0.20 -0.04 1.67 1.35 2jmbA13 ARG 30 HG3 0.06 0.05 -0.01 -0.04 1.67 1.73 2jmbA13 ARG 30 HD2 0.11 -0.07 -0.08 -0.04 3.22 3.14 2jmbA13 ARG 30 HD3 0.08 -0.01 -0.09 -0.04 3.22 3.16 2jmbA13 GLY 31 H 0.04 0.43 0.27 -0.55 8.43 8.63 2jmbA13 GLY 31 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 2jmbA13 GLY 31 HA3 0.02 0.09 0.36 -0.51 4.01 3.97 2jmbA13 ASN 32 H 0.02 0.10 0.17 -0.55 8.53 8.27 2jmbA13 ASN 32 HA 0.01 -0.02 0.35 -0.75 4.76 4.36 2jmbA13 ASN 32 HB2 0.01 -0.08 -0.24 -0.04 2.88 2.54 2jmbA13 ASN 32 HB3 0.01 0.13 0.14 -0.04 2.79 3.03 2jmbA13 ASN 32 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 2jmbA13 ASN 32 HD22 0.01 -0.00 0.03 -0.04 7.74 7.74 2jmbA13 ARG 33 H 0.02 0.20 -0.46 -0.55 8.46 7.66 2jmbA13 ARG 33 HA 0.02 0.00 0.39 -0.75 4.34 4.00 2jmbA13 ARG 33 HB2 0.02 0.24 -0.03 -0.04 1.90 2.08 2jmbA13 ARG 33 HB3 0.03 -0.04 -0.04 -0.04 1.80 1.70 2jmbA13 ARG 33 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 2jmbA13 ARG 33 HG3 0.03 -0.10 -0.03 -0.04 1.67 1.54 2jmbA13 ARG 33 HD2 0.01 0.08 -0.04 -0.04 3.22 3.24 2jmbA13 ARG 33 HD3 0.01 0.06 0.13 -0.04 3.22 3.38 2jmbA13 LYS 34 H 0.01 0.08 0.08 -0.55 8.42 8.05 2jmbA13 LYS 34 HA 0.03 -0.04 0.77 -0.75 4.32 4.32 2jmbA13 LYS 34 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2jmbA13 LYS 34 HB3 0.02 0.02 0.04 -0.04 1.79 1.84 2jmbA13 LYS 34 HG2 0.01 0.04 -0.02 -0.04 1.46 1.44 2jmbA13 LYS 34 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2jmbA13 LYS 34 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2jmbA13 LYS 34 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 2jmbA13 LYS 34 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2jmbA13 LYS 34 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2jmbA13 SER 35 H 0.02 0.09 0.17 -0.55 8.46 8.19 2jmbA13 SER 35 HA -0.01 0.01 0.27 -0.75 4.49 4.00 2jmbA13 SER 35 HB2 -0.03 0.13 0.07 -0.04 3.95 4.09 2jmbA13 SER 35 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.91 2jmbA13 ALA 36 H 0.03 0.05 -0.38 -0.55 8.40 7.55 2jmbA13 ALA 36 HA 0.04 0.09 0.31 -0.75 4.34 4.03 2jmbA13 ALA 36 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 2jmbA13 TYR 37 H 0.09 0.21 -0.00 -0.55 8.29 8.03 2jmbA13 TYR 37 HA -0.15 0.20 0.69 -0.75 4.56 4.54 2jmbA13 TYR 37 HB2 -0.13 -0.04 -0.21 -0.04 3.06 2.64 2jmbA13 TYR 37 HB3 -0.13 -0.06 -0.17 -0.04 2.98 2.58 2jmbA13 TYR 37 HD2 -0.39 0.07 -0.12 -0.04 7.15 6.68 2jmbA13 TYR 37 HE2 -0.36 -0.04 -0.03 -0.04 6.85 6.37 2jmbA13 GLN 38 H -0.44 0.29 0.18 -0.55 8.47 7.96 2jmbA13 GLN 38 HA -1.17 0.06 0.58 -0.75 4.36 3.08 2jmbA13 GLN 38 HB2 -0.33 0.01 0.01 -0.04 2.15 1.80 2jmbA13 GLN 38 HB3 -0.34 0.21 0.40 -0.04 2.02 2.25 2jmbA13 GLN 38 HG2 -0.15 0.01 -0.08 -0.04 2.40 2.14 2jmbA13 GLN 38 HG3 -0.15 0.01 -0.73 -0.04 2.39 1.48 2jmbA13 GLN 38 HE21 -0.12 -0.00 -0.10 -0.04 6.97 6.71 2jmbA13 GLN 38 HE22 -0.19 0.05 -0.05 -0.04 7.69 7.46 2jmbA13 GLY 39 H -1.30 0.30 0.13 -0.55 8.43 7.01 2jmbA13 GLY 39 HA2 -0.25 0.10 0.52 -0.51 4.01 3.87 2jmbA13 GLY 39 HA3 -0.14 -0.05 0.36 -0.51 4.01 3.67 2jmbA13 ARG 40 H 0.26 0.23 0.07 -0.55 8.46 8.47 2jmbA13 ARG 40 HA 0.06 0.07 0.70 -0.75 4.34 4.42 2jmbA13 ARG 40 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 2jmbA13 ARG 40 HB3 0.03 0.05 -0.15 -0.04 1.80 1.70 2jmbA13 ARG 40 HG2 0.35 -0.13 -0.05 -0.04 1.67 1.80 2jmbA13 ARG 40 HG3 0.27 0.06 -0.10 -0.04 1.67 1.85 2jmbA13 ARG 40 HD2 0.06 -0.13 -0.13 -0.04 3.22 2.98 2jmbA13 ARG 40 HD3 0.28 0.28 0.04 -0.04 3.22 3.79 2jmbA13 TYR 41 H -0.41 0.36 0.18 -0.55 8.29 7.87 2jmbA13 TYR 41 HA 0.13 0.38 1.06 -0.75 4.56 5.38 2jmbA13 TYR 41 HB2 -0.20 0.00 -0.19 -0.04 3.06 2.63 2jmbA13 TYR 41 HB3 -0.14 -0.03 -0.29 -0.04 2.98 2.48 2jmbA13 TYR 41 HD2 0.32 -0.02 -0.40 -0.04 7.15 7.01 2jmbA13 TYR 41 HE2 0.31 0.06 -0.49 -0.04 6.85 6.69 2jmbA13 GLU 42 H 0.08 0.34 0.31 -0.55 8.60 8.79 2jmbA13 GLU 42 HA 0.08 0.10 1.07 -0.75 4.29 4.79 2jmbA13 GLU 42 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 2jmbA13 GLU 42 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 2jmbA13 GLU 42 HG2 -0.03 -0.04 0.25 -0.04 2.34 2.48 2jmbA13 GLU 42 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 2jmbA13 VAL 43 H 0.29 0.13 0.22 -0.55 8.24 8.34 2jmbA13 VAL 43 HA -0.11 0.28 0.92 -0.75 4.13 4.46 2jmbA13 VAL 43 HB 0.38 0.04 0.14 -0.04 2.12 2.64 2jmbA13 VAL 43 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.75 2jmbA13 VAL 43 HG23 -0.19 0.05 -0.21 -0.04 0.95 0.56 2jmbA13 ARG 44 H -0.08 0.86 0.22 -0.55 8.46 8.90 2jmbA13 ARG 44 HA 0.00 0.12 0.84 -0.75 4.34 4.55 2jmbA13 ARG 44 HB2 0.02 0.03 -0.19 -0.04 1.90 1.71 2jmbA13 ARG 44 HB3 -0.01 -0.00 0.18 -0.04 1.80 1.92 2jmbA13 ARG 44 HG2 -0.00 -0.01 0.07 -0.04 1.67 1.69 2jmbA13 ARG 44 HG3 0.00 0.01 -0.00 -0.04 1.67 1.64 2jmbA13 ARG 44 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.11 2jmbA13 ARG 44 HD3 -0.04 -0.01 -0.21 -0.04 3.22 2.93 2jmbA13 GLY 45 H -0.02 0.21 0.09 -0.55 8.43 8.16 2jmbA13 GLY 45 HA2 0.00 0.06 0.35 -0.51 4.01 3.92 2jmbA13 GLY 45 HA3 -0.01 0.12 0.46 -0.51 4.01 4.07 2jmbA13 ALA 46 H -0.05 0.07 -0.17 -0.55 8.40 7.69 2jmbA13 ALA 46 HA -0.23 0.01 0.28 -0.75 4.34 3.65 2jmbA13 ALA 46 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2jmbA13 HIS 47 H -0.05 0.34 -0.82 -0.55 8.41 7.33 2jmbA13 HIS 47 HA -0.27 0.09 0.97 -0.75 4.63 4.67 2jmbA13 HIS 47 HB2 -0.11 0.26 0.19 -0.04 3.26 3.56 2jmbA13 HIS 47 HB3 -0.12 -0.06 0.07 -0.04 3.20 3.04 2jmbA13 HIS 47 HD2 -0.07 0.04 -0.04 -0.04 6.97 6.86 2jmbA13 HIS 47 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.57 2jmbA13 ILE 48 H -0.44 0.44 0.12 -0.55 8.25 7.82 2jmbA13 ILE 48 HA -0.20 0.57 1.11 -0.75 4.18 4.91 2jmbA13 ILE 48 HB -0.42 0.03 -0.22 -0.04 1.89 1.23 2jmbA13 ILE 48 HG12 -0.35 0.01 -0.21 -0.04 1.49 0.89 2jmbA13 ILE 48 HG13 -0.46 -0.02 -0.30 -0.04 1.21 0.38 2jmbA13 ILE 48 HG23 -0.95 -0.01 -0.26 -0.04 0.93 -0.34 2jmbA13 ILE 48 HD13 -1.00 -0.03 -0.46 -0.04 0.88 -0.66 2jmbA13 ASN 49 H -0.13 0.34 0.32 -0.55 8.53 8.52 2jmbA13 ASN 49 HA -0.18 0.22 1.11 -0.75 4.76 5.15 2jmbA13 ASN 49 HB2 0.03 0.01 -0.12 -0.04 2.88 2.76 2jmbA13 ASN 49 HB3 -0.01 -0.04 -0.08 -0.04 2.79 2.61 2jmbA13 ASN 49 HD21 0.02 0.06 -0.12 -0.04 7.03 6.95 2jmbA13 ASN 49 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.58 2jmbA13 TYR 50 H 0.06 1.17 0.38 -0.55 8.29 9.35 2jmbA13 TYR 50 HA 0.29 0.38 0.98 -0.75 4.56 5.45 2jmbA13 TYR 50 HB2 0.25 -0.05 0.21 -0.04 3.06 3.42 2jmbA13 TYR 50 HB3 0.48 -0.05 -0.08 -0.04 2.98 3.29 2jmbA13 TYR 50 HD2 0.14 0.06 -0.24 -0.04 7.15 7.07 2jmbA13 TYR 50 HE2 -0.70 -0.01 -0.28 -0.04 6.85 5.81 2jmbA13 TRP 51 H 0.50 0.54 0.20 -0.55 7.97 8.67 2jmbA13 TRP 51 HA 0.18 0.20 1.12 -0.75 4.62 5.37 2jmbA13 TRP 51 HB2 0.07 -0.04 -0.04 -0.04 3.23 3.18 2jmbA13 TRP 51 HB3 0.09 -0.01 0.13 -0.04 3.23 3.41 2jmbA13 TRP 51 HD1 0.05 -0.03 -0.03 -0.04 7.22 7.16 2jmbA13 TRP 51 HE1 0.04 -0.04 -0.05 -0.04 10.20 10.11 2jmbA13 TRP 51 HE3 0.04 -0.04 0.01 -0.04 7.59 7.56 2jmbA13 TRP 51 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 2jmbA13 TRP 51 HZ3 0.01 -0.00 -0.03 -0.04 7.13 7.07 2jmbA13 TRP 51 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2jmbA13 ASP 52 H 0.38 0.31 -0.01 -0.55 8.40 8.54 2jmbA13 ASP 52 HA -0.10 0.00 0.51 -0.75 4.63 4.29 2jmbA13 ASP 52 HB2 0.55 0.03 0.01 -0.04 2.71 3.26 2jmbA13 ASP 52 HB3 -0.06 -0.18 0.09 -0.04 2.70 2.51 2jmbA13 ASP 53 H -0.31 0.20 0.28 -0.55 8.40 8.02 2jmbA13 ASP 53 HA -0.66 0.21 0.66 -0.75 4.63 4.09 2jmbA13 ASP 53 HB2 -0.24 0.00 0.13 -0.04 2.71 2.57 2jmbA13 ASP 53 HB3 -0.22 0.03 0.15 -0.04 2.70 2.62 2jmbA13 THR 54 H -0.21 0.01 -0.12 -0.55 8.28 7.41 2jmbA13 THR 54 HA -0.10 0.22 0.67 -0.75 4.39 4.44 2jmbA13 THR 54 HB -0.22 0.01 0.09 -0.04 4.32 4.16 2jmbA13 THR 54 HG23 -0.20 -0.01 -0.02 -0.04 1.22 0.95 2jmbA13 GLY 55 H -0.13 0.19 -0.80 -0.55 8.43 7.15 2jmbA13 GLY 55 HA2 0.03 0.06 0.21 -0.51 4.01 3.80 2jmbA13 GLY 55 HA3 0.05 0.11 0.48 -0.51 4.01 4.14 2jmbA13 PHE 56 H 0.16 0.00 -0.19 -0.55 8.34 7.76 2jmbA13 PHE 56 HA 0.08 0.27 0.95 -0.75 4.62 5.17 2jmbA13 PHE 56 HB2 0.13 0.11 -0.05 -0.04 3.15 3.30 2jmbA13 PHE 56 HB3 0.36 -0.10 -0.09 -0.04 3.06 3.18 2jmbA13 PHE 56 HD2 0.02 -0.09 -0.29 -0.04 7.28 6.88 2jmbA13 PHE 56 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.23 2jmbA13 PHE 56 HZ 0.05 -0.03 -0.18 -0.04 7.32 7.12 2jmbA13 THR 57 H -1.09 0.26 0.18 -0.55 8.28 7.08 2jmbA13 THR 57 HA -0.09 0.37 0.84 -0.75 4.39 4.75 2jmbA13 THR 57 HB 0.21 0.03 0.12 -0.04 4.32 4.63 2jmbA13 THR 57 HG23 0.14 0.04 -0.37 -0.04 1.22 0.99 2jmbA13 ALA 58 H 0.06 0.68 0.33 -0.55 8.40 8.92 2jmbA13 ALA 58 HA -0.11 0.15 0.89 -0.75 4.34 4.51 2jmbA13 ALA 58 HB3 0.31 0.01 -0.01 -0.04 1.41 1.68 2jmbA13 ASP 59 H -0.02 0.16 0.19 -0.55 8.40 8.19 2jmbA13 ASP 59 HA -0.06 0.10 0.91 -0.75 4.63 4.82 2jmbA13 ASP 59 HB2 -0.01 0.10 0.12 -0.04 2.71 2.88 2jmbA13 ASP 59 HB3 -0.01 0.00 0.07 -0.04 2.70 2.73 2jmbA13 GLY 60 H -0.16 0.54 0.47 -0.55 8.43 8.74 2jmbA13 GLY 60 HA2 -0.08 -0.00 0.72 -0.51 4.01 4.14 2jmbA13 GLY 60 HA3 -0.11 -0.06 0.52 -0.51 4.01 3.86 2jmbA13 ASP 61 H -0.10 0.73 0.41 -0.55 8.40 8.90 2jmbA13 ASP 61 HA -0.52 0.09 0.82 -0.75 4.63 4.27 2jmbA13 ASP 61 HB2 -0.34 0.10 -0.08 -0.04 2.71 2.34 2jmbA13 ASP 61 HB3 -1.47 0.09 0.09 -0.04 2.70 1.37 2jmbA13 PHE 62 H -0.41 0.92 0.36 -0.55 8.34 8.66 2jmbA13 PHE 62 HA -0.08 -0.07 0.69 -0.75 4.62 4.41 2jmbA13 PHE 62 HB2 -0.03 -0.04 0.27 -0.04 3.15 3.31 2jmbA13 PHE 62 HB3 0.03 0.23 0.16 -0.04 3.06 3.44 2jmbA13 PHE 62 HD2 -0.13 -0.08 -0.04 -0.04 7.28 6.99 2jmbA13 PHE 62 HE2 -0.73 -0.02 -0.13 -0.04 7.38 6.45 2jmbA13 PHE 62 HZ -0.94 -0.01 -0.17 -0.04 7.32 6.16 2jmbA13 VAL 63 H -0.01 0.11 0.20 -0.55 8.24 7.99 2jmbA13 VAL 63 HA -0.05 0.15 0.54 -0.75 4.13 4.02 2jmbA13 VAL 63 HB -0.20 -0.01 0.02 -0.04 2.12 1.88 2jmbA13 VAL 63 HG13 -0.45 0.02 -0.04 -0.04 0.97 0.45 2jmbA13 VAL 63 HG23 -0.48 -0.02 -0.12 -0.04 0.95 0.29 2jmbA13 SER 64 H 0.04 0.23 -0.07 -0.55 8.46 8.12 2jmbA13 SER 64 HA 0.03 0.24 0.62 -0.75 4.49 4.64 2jmbA13 SER 64 HB2 -0.00 0.16 -0.15 -0.04 3.95 3.92 2jmbA13 SER 64 HB3 0.01 -0.18 0.06 -0.04 3.93 3.78 2jmbA13 ALA 65 H 0.03 0.14 0.18 -0.55 8.40 8.20 2jmbA13 ALA 65 HA 0.06 0.21 0.62 -0.75 4.34 4.48 2jmbA13 ALA 65 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2jmbA13 ASN 66 H 0.01 -0.05 0.03 -0.55 8.53 7.98 2jmbA13 ASN 66 HA -0.17 0.27 0.90 -0.75 4.76 5.01 2jmbA13 ASN 66 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2jmbA13 ASN 66 HB3 0.01 -0.01 0.13 -0.04 2.79 2.87 2jmbA13 ASN 66 HD21 -0.08 0.03 0.02 -0.04 7.03 6.96 2jmbA13 ASN 66 HD22 -0.04 0.01 0.07 -0.04 7.74 7.74 2jmbA13 GLU 67 H 0.03 -0.09 -0.16 -0.55 8.60 7.84 2jmbA13 GLU 67 HA -0.06 0.31 0.94 -0.75 4.29 4.72 2jmbA13 GLU 67 HB2 -0.00 -0.08 -0.01 -0.04 2.09 1.96 2jmbA13 GLU 67 HB3 -0.06 -0.07 -0.08 -0.04 1.99 1.73 2jmbA13 GLU 67 HG2 -0.20 0.03 -0.03 -0.04 2.34 2.10 2jmbA13 GLU 67 HG3 -0.44 0.04 -0.07 -0.04 2.34 1.84 2jmbA13 LEU 68 H 0.06 0.40 0.27 -0.55 8.37 8.56 2jmbA13 LEU 68 HA 0.15 0.10 0.91 -0.75 4.35 4.76 2jmbA13 LEU 68 HB2 -0.10 0.06 -0.19 -0.04 1.64 1.37 2jmbA13 LEU 68 HB3 0.46 0.17 0.01 -0.04 1.64 2.25 2jmbA13 LEU 68 HG -0.34 0.01 -0.23 -0.04 1.64 1.03 2jmbA13 LEU 68 HD13 0.35 -0.10 -0.50 -0.04 0.93 0.64 2jmbA13 LEU 68 HD23 -0.10 0.01 -0.24 -0.04 0.89 0.52 2jmbA13 HIS 69 H 0.18 0.28 0.08 -0.55 8.41 8.40 2jmbA13 HIS 69 HA 0.07 0.52 1.15 -0.75 4.63 5.62 2jmbA13 HIS 69 HB2 -0.00 0.30 0.28 -0.04 3.26 3.79 2jmbA13 HIS 69 HB3 -0.02 -0.07 0.09 -0.04 3.20 3.16 2jmbA13 HIS 69 HD2 -0.02 0.21 -0.08 -0.04 6.97 7.04 2jmbA13 HIS 69 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 2jmbA13 HIS 70 H 0.18 0.42 0.14 -0.55 8.41 8.60 2jmbA13 HIS 70 HA -0.03 0.23 1.01 -0.75 4.63 5.08 2jmbA13 HIS 70 HB2 -0.03 0.14 -0.13 -0.04 3.26 3.20 2jmbA13 HIS 70 HB3 -0.03 -0.07 -0.33 -0.04 3.20 2.73 2jmbA13 HIS 70 HD2 0.29 -0.04 -0.19 -0.04 6.97 6.98 2jmbA13 HIS 70 HE1 -0.02 0.01 -0.18 -0.04 7.75 7.52 2jmbA13 GLY 71 H -0.04 0.51 0.25 -0.55 8.43 8.61 2jmbA13 GLY 71 HA2 -0.09 0.06 0.36 -0.51 4.01 3.84 2jmbA13 GLY 71 HA3 -0.24 0.07 0.38 -0.51 4.01 3.71 2jmbA13 GLY 72 H -0.11 -0.00 -0.52 -0.55 8.43 7.25 2jmbA13 GLY 72 HA2 -0.15 0.01 0.21 -0.51 4.01 3.56 2jmbA13 GLY 72 HA3 -0.10 0.13 0.51 -0.51 4.01 4.04 2jmbA13 MET 73 H -0.14 0.20 -0.20 -0.55 8.47 7.78 2jmbA13 MET 73 HA -0.13 0.20 0.90 -0.75 4.52 4.74 2jmbA13 MET 73 HB2 -0.06 0.29 0.01 -0.04 2.15 2.35 2jmbA13 MET 73 HB3 -0.04 -0.08 -0.12 -0.04 2.03 1.75 2jmbA13 MET 73 HG2 -0.06 -0.07 -0.06 -0.04 2.63 2.40 2jmbA13 MET 73 HG3 -0.10 0.01 0.02 -0.04 2.56 2.44 2jmbA13 MET 73 HE3 -0.04 -0.02 -0.09 -0.04 2.10 1.91 2jmbA13 THR 74 H -0.17 0.13 0.12 -0.55 8.28 7.81 2jmbA13 THR 74 HA 0.07 0.44 1.13 -0.75 4.39 5.28 2jmbA13 THR 74 HB -0.03 -0.10 0.20 -0.04 4.32 4.35 2jmbA13 THR 74 HG23 -0.15 0.01 -0.05 -0.04 1.22 0.98 2jmbA13 PHE 75 H 0.21 0.69 0.20 -0.55 8.34 8.90 2jmbA13 PHE 75 HA 0.13 0.22 0.72 -0.75 4.62 4.94 2jmbA13 PHE 75 HB2 0.17 -0.05 -0.10 -0.04 3.15 3.12 2jmbA13 PHE 75 HB3 0.34 0.02 -0.31 -0.04 3.06 3.07 2jmbA13 PHE 75 HD2 0.25 0.02 -0.60 -0.04 7.28 6.90 2jmbA13 PHE 75 HE2 0.19 0.01 -0.22 -0.04 7.38 7.32 2jmbA13 PHE 75 HZ 0.14 -0.01 -0.19 -0.04 7.32 7.22 2jmbA13 TYR 76 H 0.40 1.00 0.30 -0.55 8.29 9.44 2jmbA13 TYR 76 HA 0.10 0.34 1.05 -0.75 4.56 5.29 2jmbA13 TYR 76 HB2 0.02 0.05 0.02 -0.04 3.06 3.11 2jmbA13 TYR 76 HB3 -0.01 0.01 0.08 -0.04 2.98 3.02 2jmbA13 TYR 76 HD2 0.02 0.13 -0.10 -0.04 7.15 7.16 2jmbA13 TYR 76 HE2 0.00 -0.07 -0.04 -0.04 6.85 6.70 2jmbA13 ARG 77 H -0.13 0.53 0.29 -0.55 8.46 8.60 2jmbA13 ARG 77 HA -0.70 0.04 0.39 -0.75 4.34 3.32 2jmbA13 ARG 77 HB2 -0.80 0.06 0.13 -0.04 1.90 1.25 2jmbA13 ARG 77 HB3 -0.35 -0.03 0.11 -0.04 1.80 1.48 2jmbA13 ARG 77 HG2 -0.46 0.05 0.00 -0.04 1.67 1.22 2jmbA13 ARG 77 HG3 -0.62 -0.15 0.01 -0.04 1.67 0.86 2jmbA13 ARG 77 HD2 -1.15 -0.07 -0.09 -0.04 3.22 1.87 2jmbA13 ARG 77 HD3 -3.44 -0.02 -0.20 -0.04 3.22 -0.48 2jmbA13 GLU 78 H -0.28 0.32 0.27 -0.55 8.60 8.35 2jmbA13 GLU 78 HA -0.07 -0.02 0.52 -0.75 4.29 3.97 2jmbA13 GLU 78 HB2 -0.08 -0.04 0.12 -0.04 2.09 2.06 2jmbA13 GLU 78 HB3 -0.14 -0.06 -0.13 -0.04 1.99 1.62 2jmbA13 GLU 78 HG2 -0.05 -0.01 -0.35 -0.04 2.34 1.89 2jmbA13 GLU 78 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.19 2jmbA13 LYS 79 H -0.07 0.98 0.78 -0.55 8.42 9.56 2jmbA13 LYS 79 HA -0.04 0.01 0.21 -0.75 4.32 3.75 2jmbA13 LYS 79 HB2 0.00 0.19 -0.36 -0.04 1.87 1.67 2jmbA13 LYS 79 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 2jmbA13 LYS 79 HG2 -0.08 -0.05 -0.05 -0.04 1.46 1.24 2jmbA13 LYS 79 HG3 0.07 -0.00 -0.39 -0.04 1.46 1.09 2jmbA13 LYS 79 HD2 0.12 0.06 -0.13 -0.04 1.69 1.70 2jmbA13 LYS 79 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 2jmbA13 LYS 79 HE2 -0.63 -0.09 -0.04 -0.04 2.99 2.19 2jmbA13 LYS 79 HE3 -0.23 0.05 -0.14 -0.04 2.99 2.64