============================================================================= 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. HIS 2 0.900 2.802 18.736 22.481 -99.200 -91.000 HIS 3 0.900 2.910 15.373 12.662 -99.200 -91.000 HIS 4 0.900 5.963 21.773 11.396 -99.200 -91.000 HIS 5 0.900 1.124 17.261 7.443 -99.200 -91.000 HIS 6 0.900 8.184 21.720 5.885 -99.200 -91.000 HIS 7 0.900 1.019 22.687 5.643 -99.200 -91.000 PHE 20 1.000 16.250 32.244 32.402 -99.200 -91.000 PHE 30 1.000 14.702 32.756 18.660 -99.200 -91.000 PHE 34 1.000 7.555 23.817 14.665 -99.200 -91.000 TYR 42 0.840 13.514 23.649 20.352 -99.200 -91.000 TYR 44 0.840 18.809 33.141 23.669 -99.200 -91.000 TRP 55 1.040 16.922 23.763 27.064 -99.200 -91.000 TRP6 55 1.020 15.674 23.088 25.164 -99.200 -91.000 TYR 64 0.840 -3.843 26.780 14.367 -99.200 -91.000 PHE 70 1.000 -16.610 27.538 -0.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jmlA1 MET -7 HA 0.05 -0.02 0.15 -0.75 4.52 3.94 1jmlA1 MET -7 HB2 0.05 0.00 0.01 -0.04 2.15 2.18 1jmlA1 MET -7 HB3 0.11 -0.01 -0.12 -0.04 2.03 1.96 1jmlA1 MET -7 HG2 0.09 0.03 0.04 -0.04 2.63 2.74 1jmlA1 MET -7 HG3 0.10 0.02 0.01 -0.04 2.56 2.65 1jmlA1 MET -7 HE3 0.16 0.06 0.06 -0.04 2.10 2.34 1jmlA1 HIS -6 H 0.33 0.11 0.04 -0.55 8.41 8.35 1jmlA1 HIS -6 HA 0.09 0.19 0.77 -0.75 4.63 4.93 1jmlA1 HIS -6 HB2 0.10 -0.04 0.23 -0.04 3.26 3.51 1jmlA1 HIS -6 HB3 0.11 -0.00 0.06 -0.04 3.20 3.32 1jmlA1 HIS -6 HD2 0.09 0.21 0.11 -0.04 6.97 7.34 1jmlA1 HIS -6 HE1 0.05 0.01 0.01 -0.04 7.75 7.77 1jmlA1 HIS -5 H 0.17 0.33 0.07 -0.55 8.41 8.43 1jmlA1 HIS -5 HA 0.09 0.10 0.73 -0.75 4.63 4.80 1jmlA1 HIS -5 HB2 0.05 0.03 -0.08 -0.04 3.26 3.21 1jmlA1 HIS -5 HB3 0.03 0.04 0.06 -0.04 3.20 3.29 1jmlA1 HIS -5 HD2 0.05 -0.02 -0.19 -0.04 6.97 6.76 1jmlA1 HIS -5 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1jmlA1 HIS -4 H -0.18 0.19 0.14 -0.55 8.41 8.01 1jmlA1 HIS -4 HA -0.36 0.17 0.81 -0.75 4.63 4.50 1jmlA1 HIS -4 HB2 -0.63 0.04 -0.01 -0.04 3.26 2.62 1jmlA1 HIS -4 HB3 -0.18 -0.00 0.13 -0.04 3.20 3.10 1jmlA1 HIS -4 HD2 0.06 0.01 -0.10 -0.04 6.97 6.90 1jmlA1 HIS -4 HE1 -0.04 0.02 -0.09 -0.04 7.75 7.60 1jmlA1 HIS -3 H -0.36 0.24 0.05 -0.55 8.41 7.79 1jmlA1 HIS -3 HA -0.42 0.14 0.83 -0.75 4.63 4.42 1jmlA1 HIS -3 HB2 -0.05 0.02 -0.01 -0.04 3.26 3.19 1jmlA1 HIS -3 HB3 -0.17 -0.01 0.16 -0.04 3.20 3.14 1jmlA1 HIS -3 HD2 -0.60 -0.01 -0.15 -0.04 6.97 6.15 1jmlA1 HIS -3 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1jmlA1 HIS -2 H -0.49 0.17 0.06 -0.55 8.41 7.61 1jmlA1 HIS -2 HA -0.33 -0.03 0.34 -0.75 4.63 3.85 1jmlA1 HIS -2 HB2 -0.14 0.01 0.08 -0.04 3.26 3.17 1jmlA1 HIS -2 HB3 -0.23 0.03 0.05 -0.04 3.20 3.01 1jmlA1 HIS -2 HD2 -0.04 0.00 -0.22 -0.04 6.97 6.67 1jmlA1 HIS -2 HE1 0.10 -0.11 0.08 -0.04 7.75 7.77 1jmlA1 HIS -1 H -0.52 0.12 0.23 -0.55 8.41 7.70 1jmlA1 HIS -1 HA -0.15 0.19 0.86 -0.75 4.63 4.77 1jmlA1 HIS -1 HB2 -0.12 -0.09 0.05 -0.04 3.26 3.06 1jmlA1 HIS -1 HB3 -0.08 0.09 0.05 -0.04 3.20 3.22 1jmlA1 HIS -1 HD2 -0.02 -0.06 0.01 -0.04 6.97 6.85 1jmlA1 HIS -1 HE1 0.05 -0.02 0.00 -0.04 7.75 7.74 1jmlA1 GLY 0 H -0.00 0.16 0.13 -0.55 8.43 8.17 1jmlA1 GLY 0 HA2 -0.01 0.02 0.52 -0.51 4.01 4.04 1jmlA1 GLY 0 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 1jmlA1 MET 1 H 0.04 0.10 0.19 -0.55 8.47 8.25 1jmlA1 MET 1 HA 0.03 0.01 0.33 -0.75 4.52 4.13 1jmlA1 MET 1 HB2 0.01 0.21 -0.11 -0.04 2.15 2.22 1jmlA1 MET 1 HB3 0.01 0.00 0.17 -0.04 2.03 2.18 1jmlA1 MET 1 HG2 0.02 -0.10 -0.18 -0.04 2.63 2.34 1jmlA1 MET 1 HG3 0.02 0.04 -0.06 -0.04 2.56 2.51 1jmlA1 MET 1 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1jmlA1 GLU 2 H -0.00 0.08 -0.19 -0.55 8.60 7.94 1jmlA1 GLU 2 HA 0.01 0.17 0.60 -0.75 4.29 4.32 1jmlA1 GLU 2 HB2 0.07 0.03 0.04 -0.04 2.09 2.19 1jmlA1 GLU 2 HB3 -0.01 0.12 0.05 -0.04 1.99 2.10 1jmlA1 GLU 2 HG2 0.11 -0.02 0.17 -0.04 2.34 2.55 1jmlA1 GLU 2 HG3 0.12 -0.05 -0.12 -0.04 2.34 2.25 1jmlA1 GLU 3 H 0.02 0.29 0.15 -0.55 8.60 8.51 1jmlA1 GLU 3 HA 0.03 0.12 0.71 -0.75 4.29 4.40 1jmlA1 VAL 4 H 0.04 0.71 0.28 -0.55 8.24 8.72 1jmlA1 VAL 4 HA 0.02 0.22 0.97 -0.75 4.13 4.59 1jmlA1 VAL 4 HB 0.05 0.06 0.06 -0.04 2.12 2.26 1jmlA1 VAL 4 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.80 1jmlA1 VAL 4 HG23 0.10 0.02 -0.32 -0.04 0.95 0.70 1jmlA1 THR 5 H 0.01 0.23 0.19 -0.55 8.28 8.17 1jmlA1 THR 5 HA 0.00 0.24 1.07 -0.75 4.39 4.95 1jmlA1 THR 5 HB -0.02 0.04 0.01 -0.04 4.32 4.31 1jmlA1 THR 5 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 1jmlA1 ILE 6 H 0.02 0.84 0.35 -0.55 8.25 8.91 1jmlA1 ILE 6 HA 0.02 0.17 0.91 -0.75 4.18 4.52 1jmlA1 ILE 6 HB 0.09 -0.04 0.07 -0.04 1.89 1.96 1jmlA1 ILE 6 HG12 -0.01 -0.06 -0.45 -0.04 1.49 0.93 1jmlA1 ILE 6 HG13 -0.13 -0.08 -0.29 -0.04 1.21 0.67 1jmlA1 ILE 6 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.62 1jmlA1 ILE 6 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 1jmlA1 LYS 7 H 0.01 0.24 0.14 -0.55 8.42 8.26 1jmlA1 LYS 7 HA -0.03 0.20 0.98 -0.75 4.32 4.72 1jmlA1 LYS 7 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1jmlA1 LYS 7 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 1jmlA1 LYS 7 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1jmlA1 LYS 7 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1jmlA1 LYS 7 HD2 -0.04 0.03 -0.07 -0.04 1.69 1.57 1jmlA1 LYS 7 HD3 -0.03 -0.00 -0.42 -0.04 1.68 1.18 1jmlA1 LYS 7 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.79 1jmlA1 LYS 7 HE3 -0.02 -0.01 -0.18 -0.04 2.99 2.74 1jmlA1 ALA 8 H 0.03 0.71 0.29 -0.55 8.40 8.88 1jmlA1 ALA 8 HA 0.04 0.12 0.82 -0.75 4.34 4.56 1jmlA1 ALA 8 HB3 0.15 -0.01 -0.01 -0.04 1.41 1.50 1jmlA1 ASN 9 H -0.00 0.23 0.17 -0.55 8.53 8.38 1jmlA1 ASN 9 HA -0.02 0.18 0.94 -0.75 4.76 5.11 1jmlA1 ASN 9 HB2 -0.01 -0.00 0.12 -0.04 2.88 2.95 1jmlA1 ASN 9 HB3 -0.03 0.01 0.05 -0.04 2.79 2.78 1jmlA1 ASN 9 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.90 1jmlA1 ASN 9 HD22 -0.02 0.01 -0.11 -0.04 7.74 7.58 1jmlA1 LEU 10 H -0.07 0.89 0.31 -0.55 8.37 8.95 1jmlA1 LEU 10 HA -0.23 0.11 0.77 -0.75 4.35 4.24 1jmlA1 LEU 10 HB2 -0.16 -0.00 0.16 -0.04 1.64 1.59 1jmlA1 LEU 10 HB3 -0.58 0.02 -0.07 -0.04 1.64 0.97 1jmlA1 LEU 10 HG -0.17 0.02 -0.12 -0.04 1.64 1.33 1jmlA1 LEU 10 HD13 0.09 -0.05 -0.31 -0.04 0.93 0.62 1jmlA1 LEU 10 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.68 1jmlA1 ILE 11 H -0.26 0.23 0.15 -0.55 8.25 7.82 1jmlA1 ILE 11 HA -0.22 0.20 0.96 -0.75 4.18 4.38 1jmlA1 ILE 11 HB -0.08 -0.02 0.13 -0.04 1.89 1.88 1jmlA1 ILE 11 HG12 -0.06 0.02 -0.17 -0.04 1.49 1.25 1jmlA1 ILE 11 HG13 -0.10 -0.06 -0.37 -0.04 1.21 0.64 1jmlA1 ILE 11 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.79 1jmlA1 ILE 11 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.79 1jmlA1 PHE 12 H -0.06 0.68 0.20 -0.55 8.34 8.60 1jmlA1 PHE 12 HA 0.02 0.22 0.75 -0.75 4.62 4.86 1jmlA1 PHE 12 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 1jmlA1 PHE 12 HB3 0.01 -0.07 0.12 -0.04 3.06 3.07 1jmlA1 PHE 12 HD2 0.00 0.04 -0.21 -0.04 7.28 7.07 1jmlA1 PHE 12 HE2 -0.03 0.01 -0.20 -0.04 7.38 7.13 1jmlA1 PHE 12 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.09 1jmlA1 ALA 13 H 0.21 0.23 0.19 -0.55 8.40 8.48 1jmlA1 ALA 13 HA 0.07 0.11 0.41 -0.75 4.34 4.18 1jmlA1 ALA 13 HB3 0.07 0.03 0.13 -0.04 1.41 1.59 1jmlA1 ASN 14 H 0.11 0.05 -0.17 -0.55 8.53 7.97 1jmlA1 ASN 14 HA 0.04 0.17 0.55 -0.75 4.76 4.77 1jmlA1 ASN 14 HB2 0.03 0.03 0.17 -0.04 2.88 3.07 1jmlA1 ASN 14 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 1jmlA1 ASN 14 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1jmlA1 ASN 14 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 1jmlA1 GLY 15 H 0.09 0.54 -0.58 -0.55 8.43 7.93 1jmlA1 GLY 15 HA2 0.05 0.05 0.29 -0.51 4.01 3.89 1jmlA1 GLY 15 HA3 0.04 0.11 0.63 -0.51 4.01 4.28 1jmlA1 SER 16 H 0.12 -0.05 -0.40 -0.55 8.46 7.58 1jmlA1 SER 16 HA 0.08 0.10 0.50 -0.75 4.49 4.42 1jmlA1 SER 16 HB2 0.11 0.05 0.09 -0.04 3.95 4.16 1jmlA1 SER 16 HB3 0.07 0.02 0.03 -0.04 3.93 4.01 1jmlA1 THR 17 H 0.11 0.19 0.23 -0.55 8.28 8.26 1jmlA1 THR 17 HA -0.00 0.29 1.06 -0.75 4.39 4.99 1jmlA1 THR 17 HB -0.03 0.03 0.08 -0.04 4.32 4.36 1jmlA1 THR 17 HG23 0.00 0.01 -0.21 -0.04 1.22 0.99 1jmlA1 GLN 18 H -0.04 0.57 0.36 -0.55 8.47 8.82 1jmlA1 GLN 18 HA 0.08 0.09 0.73 -0.75 4.36 4.51 1jmlA1 GLN 18 HB2 0.31 0.04 -0.24 -0.04 2.15 2.21 1jmlA1 GLN 18 HB3 0.16 -0.04 0.01 -0.04 2.02 2.11 1jmlA1 GLN 18 HG2 0.13 0.07 -0.09 -0.04 2.40 2.48 1jmlA1 GLN 18 HG3 0.13 0.01 0.08 -0.04 2.39 2.57 1jmlA1 GLN 18 HE21 0.20 -0.00 -0.07 -0.04 6.97 7.06 1jmlA1 GLN 18 HE22 0.26 0.01 -0.09 -0.04 7.69 7.83 1jmlA1 THR 19 H 0.02 0.22 0.23 -0.55 8.28 8.20 1jmlA1 THR 19 HA 0.00 0.40 1.21 -0.75 4.39 5.25 1jmlA1 THR 19 HB -0.03 0.05 0.09 -0.04 4.32 4.39 1jmlA1 THR 19 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.03 1jmlA1 ALA 20 H -0.04 0.58 0.39 -0.55 8.40 8.78 1jmlA1 ALA 20 HA -0.21 0.11 0.67 -0.75 4.34 4.17 1jmlA1 ALA 20 HB3 -0.27 0.02 -0.04 -0.04 1.41 1.08 1jmlA1 GLU 21 H -0.48 0.21 0.21 -0.55 8.60 8.00 1jmlA1 GLU 21 HA -0.23 0.33 1.21 -0.75 4.29 4.84 1jmlA1 GLU 21 HB2 -0.23 -0.03 0.10 -0.04 2.09 1.90 1jmlA1 GLU 21 HB3 -0.16 0.01 -0.01 -0.04 1.99 1.79 1jmlA1 GLU 21 HG2 -0.11 0.05 -0.05 -0.04 2.34 2.19 1jmlA1 GLU 21 HG3 -0.12 -0.02 -0.11 -0.04 2.34 2.05 1jmlA1 PHE 22 H -0.04 0.67 0.41 -0.55 8.34 8.83 1jmlA1 PHE 22 HA -0.09 0.16 0.89 -0.75 4.62 4.83 1jmlA1 PHE 22 HB2 -0.13 -0.05 0.03 -0.04 3.15 2.96 1jmlA1 PHE 22 HB3 -0.12 0.01 0.09 -0.04 3.06 2.99 1jmlA1 PHE 22 HD2 -0.12 -0.01 -0.10 -0.04 7.28 7.01 1jmlA1 PHE 22 HE2 -0.15 0.01 -0.12 -0.04 7.38 7.08 1jmlA1 PHE 22 HZ -0.35 0.02 -0.11 -0.04 7.32 6.84 1jmlA1 LYS 23 H 0.07 0.24 0.22 -0.55 8.42 8.40 1jmlA1 LYS 23 HA 0.01 0.31 1.09 -0.75 4.32 4.98 1jmlA1 LYS 23 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 1jmlA1 LYS 23 HB3 -0.00 0.01 -0.00 -0.04 1.79 1.76 1jmlA1 LYS 23 HG2 -0.01 0.05 0.03 -0.04 1.46 1.48 1jmlA1 LYS 23 HG3 -0.03 -0.01 -0.14 -0.04 1.46 1.24 1jmlA1 LYS 23 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1jmlA1 LYS 23 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1jmlA1 LYS 23 HE2 0.00 -0.07 0.06 -0.04 2.99 2.95 1jmlA1 LYS 23 HE3 0.00 0.20 -0.31 -0.04 2.99 2.84 1jmlA1 GLY 24 H 0.01 0.50 0.34 -0.55 8.43 8.74 1jmlA1 GLY 24 HA2 0.02 0.06 0.34 -0.51 4.01 3.91 1jmlA1 GLY 24 HA3 0.01 0.13 0.91 -0.51 4.01 4.54 1jmlA1 THR 25 H 0.03 0.10 0.19 -0.55 8.28 8.05 1jmlA1 THR 25 HA 0.10 0.29 0.52 -0.75 4.39 4.55 1jmlA1 THR 25 HB 0.21 -0.05 0.18 -0.04 4.32 4.61 1jmlA1 THR 25 HG23 0.11 0.08 0.13 -0.04 1.22 1.50 1jmlA1 PHE 26 H 0.21 0.20 0.10 -0.55 8.34 8.30 1jmlA1 PHE 26 HA -0.12 0.13 0.29 -0.75 4.62 4.16 1jmlA1 PHE 26 HB2 -0.26 0.07 0.06 -0.04 3.15 2.97 1jmlA1 PHE 26 HB3 -0.60 -0.05 0.06 -0.04 3.06 2.43 1jmlA1 PHE 26 HD2 -0.34 -0.01 -0.15 -0.04 7.28 6.74 1jmlA1 PHE 26 HE2 -0.05 0.04 -0.10 -0.04 7.38 7.24 1jmlA1 PHE 26 HZ 0.02 0.05 -0.10 -0.04 7.32 7.25 1jmlA1 GLU 27 H 0.11 0.07 -0.13 -0.55 8.60 8.10 1jmlA1 GLU 27 HA -0.11 0.13 0.34 -0.75 4.29 3.89 1jmlA1 GLU 27 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 1jmlA1 GLU 27 HB3 -0.02 0.09 -0.04 -0.04 1.99 1.98 1jmlA1 GLU 27 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1jmlA1 GLU 27 HG3 0.12 0.05 0.00 -0.04 2.34 2.47 1jmlA1 LYS 28 H -0.04 -0.02 -0.35 -0.55 8.42 7.46 1jmlA1 LYS 28 HA -0.08 0.12 0.43 -0.75 4.32 4.03 1jmlA1 LYS 28 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 1jmlA1 LYS 28 HB3 -0.03 -0.10 0.14 -0.04 1.79 1.77 1jmlA1 LYS 28 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 1jmlA1 LYS 28 HG3 -0.02 0.01 0.04 -0.04 1.46 1.46 1jmlA1 LYS 28 HD2 -0.01 -0.08 0.09 -0.04 1.69 1.64 1jmlA1 LYS 28 HD3 -0.04 0.00 -0.46 -0.04 1.68 1.14 1jmlA1 LYS 28 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1jmlA1 LYS 28 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 1jmlA1 ALA 29 H -0.12 0.66 -0.20 -0.55 8.40 8.19 1jmlA1 THR 30 H -0.50 0.61 -0.25 -0.55 8.28 7.60 1jmlA1 THR 30 HA -0.70 0.04 0.42 -0.75 4.39 3.39 1jmlA1 THR 30 HB -1.03 -0.03 -0.04 -0.04 4.32 3.18 1jmlA1 THR 30 HG23 -1.08 0.00 -0.04 -0.04 1.22 0.06 1jmlA1 SER 31 H -0.33 0.45 -0.25 -0.55 8.46 7.78 1jmlA1 SER 31 HA -0.15 0.02 0.43 -0.75 4.49 4.03 1jmlA1 SER 31 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.89 1jmlA1 SER 31 HB3 -0.10 0.09 0.15 -0.04 3.93 4.03 1jmlA1 GLU 32 H -0.32 0.47 -0.27 -0.55 8.60 7.93 1jmlA1 GLU 32 HA -0.19 0.05 0.46 -0.75 4.29 3.85 1jmlA1 GLU 32 HB2 -0.41 0.10 0.11 -0.04 2.09 1.85 1jmlA1 GLU 32 HB3 -0.24 -0.03 0.02 -0.04 1.99 1.70 1jmlA1 GLU 32 HG2 -0.08 -0.04 0.01 -0.04 2.34 2.19 1jmlA1 GLU 32 HG3 -0.13 0.23 0.06 -0.04 2.34 2.45 1jmlA1 ALA 33 H -0.80 0.42 -0.18 -0.55 8.40 7.30 1jmlA1 ALA 33 HA -1.06 0.03 0.37 -0.75 4.34 2.93 1jmlA1 ALA 33 HB3 -0.59 0.02 0.03 -0.04 1.41 0.83 1jmlA1 TYR 34 H -0.46 0.61 -0.19 -0.55 8.29 7.70 1jmlA1 TYR 34 HA -0.48 0.03 0.45 -0.75 4.56 3.81 1jmlA1 TYR 34 HB2 0.01 0.07 0.09 -0.04 3.06 3.18 1jmlA1 TYR 34 HB3 0.30 -0.03 0.01 -0.04 2.98 3.21 1jmlA1 TYR 34 HD2 -0.18 -0.03 -0.15 -0.04 7.15 6.75 1jmlA1 TYR 34 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.65 1jmlA1 ALA 35 H -0.05 0.53 -0.21 -0.55 8.40 8.11 1jmlA1 ALA 35 HA 0.08 0.01 0.43 -0.75 4.34 4.11 1jmlA1 ALA 35 HB3 0.00 0.03 0.11 -0.04 1.41 1.52 1jmlA1 TYR 36 H -0.01 0.49 -0.29 -0.55 8.29 7.94 1jmlA1 TYR 36 HA -0.02 0.02 0.39 -0.75 4.56 4.20 1jmlA1 TYR 36 HB2 -0.03 0.04 0.09 -0.04 3.06 3.11 1jmlA1 TYR 36 HB3 -0.13 0.15 0.12 -0.04 2.98 3.08 1jmlA1 TYR 36 HD2 0.06 0.00 -0.06 -0.04 7.15 7.11 1jmlA1 TYR 36 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.76 1jmlA1 ALA 37 H -0.21 0.49 -0.16 -0.55 8.40 7.98 1jmlA1 ALA 37 HA -0.45 0.02 0.36 -0.75 4.34 3.52 1jmlA1 ALA 37 HB3 -1.21 0.03 0.05 -0.04 1.41 0.23 1jmlA1 ASP 38 H 0.02 0.55 -0.30 -0.55 8.40 8.12 1jmlA1 ASP 38 HA 0.36 0.00 0.43 -0.75 4.63 4.66 1jmlA1 ASP 38 HB2 0.13 0.18 0.17 -0.04 2.71 3.15 1jmlA1 ASP 38 HB3 0.13 -0.06 0.02 -0.04 2.70 2.74 1jmlA1 THR 39 H -0.04 0.43 -0.39 -0.55 8.28 7.73 1jmlA1 THR 39 HA 0.02 0.03 0.47 -0.75 4.39 4.15 1jmlA1 THR 39 HB 0.01 -0.08 0.12 -0.04 4.32 4.34 1jmlA1 THR 39 HG23 0.05 0.06 0.08 -0.04 1.22 1.38 1jmlA1 LEU 40 H -0.08 0.46 -0.47 -0.55 8.37 7.73 1jmlA1 LEU 40 HA -0.04 0.12 0.84 -0.75 4.35 4.51 1jmlA1 LEU 40 HB2 -0.05 0.18 0.05 -0.04 1.64 1.78 1jmlA1 LEU 40 HB3 0.06 -0.08 0.07 -0.04 1.64 1.64 1jmlA1 LEU 40 HG -0.43 0.16 -0.07 -0.04 1.64 1.26 1jmlA1 LEU 40 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1jmlA1 LEU 40 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.64 1jmlA1 LYS 41 H 0.09 0.33 -0.23 -0.55 8.42 8.05 1jmlA1 LYS 41 HA 0.15 0.28 0.38 -0.75 4.32 4.37 1jmlA1 LYS 41 HB2 0.11 0.17 0.13 -0.04 1.87 2.24 1jmlA1 LYS 41 HB3 0.08 -0.08 -0.10 -0.04 1.79 1.65 1jmlA1 LYS 41 HG2 0.29 0.12 0.01 -0.04 1.46 1.85 1jmlA1 LYS 41 HG3 0.44 0.08 0.04 -0.04 1.46 1.97 1jmlA1 LYS 41 HD2 0.11 -0.05 0.01 -0.04 1.69 1.72 1jmlA1 LYS 41 HD3 0.17 0.04 0.07 -0.04 1.68 1.92 1jmlA1 LYS 41 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1jmlA1 LYS 41 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1jmlA1 LYS 42 H 0.04 0.20 -0.31 -0.55 8.42 7.79 1jmlA1 ASP 43 H 0.00 0.17 -0.23 -0.55 8.40 7.79 1jmlA1 ASP 43 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1jmlA1 ASP 43 HB2 -0.05 0.04 0.04 -0.04 2.71 2.70 1jmlA1 ASP 43 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.67 1jmlA1 ASN 44 H 0.04 0.36 -0.06 -0.55 8.53 8.32 1jmlA1 ASN 44 HA 0.04 0.16 1.06 -0.75 4.76 5.27 1jmlA1 ASN 44 HB2 0.17 0.19 -0.02 -0.04 2.88 3.18 1jmlA1 ASN 44 HB3 0.28 -0.11 0.09 -0.04 2.79 3.02 1jmlA1 ASN 44 HD21 -0.26 -0.06 -0.06 -0.04 7.03 6.61 1jmlA1 ASN 44 HD22 -0.01 0.26 0.07 -0.04 7.74 8.03 1jmlA1 GLY 45 H 0.06 0.47 0.04 -0.55 8.43 8.46 1jmlA1 GLY 45 HA2 0.04 0.00 0.33 -0.51 4.01 3.88 1jmlA1 GLY 45 HA3 0.06 0.11 0.60 -0.51 4.01 4.27 1jmlA1 GLU 46 H 0.02 0.06 0.16 -0.55 8.60 8.30 1jmlA1 GLU 46 HA -0.04 0.04 0.51 -0.75 4.29 4.05 1jmlA1 GLU 46 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.10 1jmlA1 GLU 46 HB3 -0.16 0.05 0.03 -0.04 1.99 1.87 1jmlA1 GLU 46 HG2 -0.07 0.01 0.00 -0.04 2.34 2.24 1jmlA1 GLU 46 HG3 -0.04 -0.01 0.06 -0.04 2.34 2.30 1jmlA1 TRP 47 H -0.48 0.12 0.19 -0.55 7.97 7.25 1jmlA1 TRP 47 HA -0.03 0.25 1.02 -0.75 4.62 5.10 1jmlA1 TRP 47 HB2 -0.05 0.05 0.03 -0.04 3.23 3.22 1jmlA1 TRP 47 HB3 -0.03 0.09 -0.11 -0.04 3.23 3.14 1jmlA1 TRP 47 HD1 -0.02 0.14 -0.08 -0.04 7.22 7.22 1jmlA1 TRP 47 HE1 -0.03 -0.02 -0.21 -0.04 10.20 9.89 1jmlA1 TRP 47 HE3 -0.11 0.07 -0.60 -0.04 7.59 6.91 1jmlA1 TRP 47 HZ2 -0.07 0.05 -0.01 -0.04 7.44 7.36 1jmlA1 TRP 47 HZ3 -0.49 -0.05 -0.16 -0.04 7.13 6.39 1jmlA1 TRP 47 HH2 -0.74 -0.04 -0.05 -0.04 7.19 6.33 1jmlA1 THR 48 H 0.23 0.29 0.22 -0.55 8.28 8.47 1jmlA1 THR 48 HA -0.04 0.15 0.81 -0.75 4.39 4.56 1jmlA1 THR 48 HB 0.00 0.01 0.06 -0.04 4.32 4.35 1jmlA1 THR 48 HG23 -0.05 0.00 -0.16 -0.04 1.22 0.97 1jmlA1 VAL 49 H 0.07 0.22 0.16 -0.55 8.24 8.14 1jmlA1 VAL 49 HA 0.12 0.23 0.97 -0.75 4.13 4.69 1jmlA1 VAL 49 HB 0.27 0.04 -0.19 -0.04 2.12 2.19 1jmlA1 VAL 49 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 1jmlA1 VAL 49 HG23 0.18 -0.01 -0.17 -0.04 0.95 0.91 1jmlA1 ASP 50 H 0.06 0.29 0.16 -0.55 8.40 8.36 1jmlA1 ASP 50 HA -0.07 0.16 0.83 -0.75 4.63 4.79 1jmlA1 ASP 50 HB2 0.03 0.02 -0.03 -0.04 2.71 2.68 1jmlA1 ASP 50 HB3 0.05 0.00 0.08 -0.04 2.70 2.79 1jmlA1 VAL 51 H -0.03 0.20 0.07 -0.55 8.24 7.93 1jmlA1 VAL 51 HA 0.13 0.11 0.76 -0.75 4.13 4.37 1jmlA1 VAL 51 HB 0.21 0.02 0.11 -0.04 2.12 2.41 1jmlA1 VAL 51 HG13 0.29 -0.00 -0.18 -0.04 0.97 1.03 1jmlA1 VAL 51 HG23 0.21 0.00 -0.12 -0.04 0.95 1.00 1jmlA1 VAL 52 H 0.10 0.20 0.09 -0.55 8.24 8.08 1jmlA1 VAL 52 HA 0.13 0.26 1.00 -0.75 4.13 4.76 1jmlA1 VAL 52 HB 0.07 -0.03 0.12 -0.04 2.12 2.24 1jmlA1 VAL 52 HG13 0.07 0.04 -0.09 -0.04 0.97 0.95 1jmlA1 VAL 52 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 1jmlA1 PRO 53 HA -0.04 0.00 0.56 -0.51 4.44 4.46 1jmlA1 PRO 53 HB2 -0.33 0.03 -0.03 -0.04 2.28 1.91 1jmlA1 PRO 53 HB3 -0.13 -0.00 0.09 -0.04 2.02 1.94 1jmlA1 PRO 53 HG2 0.17 0.04 0.07 -0.04 2.03 2.28 1jmlA1 PRO 53 HG3 0.14 0.05 0.05 -0.04 2.03 2.23 1jmlA1 PRO 53 HD2 0.11 0.15 0.23 -0.04 3.68 4.14 1jmlA1 PRO 53 HD3 0.11 0.10 -0.03 -0.04 3.65 3.78 1jmlA1 LYS 54 H -0.10 -0.00 0.27 -0.55 8.42 8.03 1jmlA1 LYS 54 HA 0.04 0.26 1.02 -0.75 4.32 4.88 1jmlA1 LYS 54 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 1jmlA1 LYS 54 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1jmlA1 LYS 54 HG2 0.01 0.13 -0.14 -0.04 1.46 1.43 1jmlA1 LYS 54 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1jmlA1 LYS 54 HD2 0.04 0.19 -0.12 -0.04 1.69 1.75 1jmlA1 LYS 54 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1jmlA1 LYS 54 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1jmlA1 LYS 54 HE3 0.03 -0.03 0.06 -0.04 2.99 3.01 1jmlA1 ALA 55 H -0.19 0.09 0.24 -0.55 8.40 7.98 1jmlA1 ALA 55 HA 0.08 0.18 0.75 -0.75 4.34 4.60 1jmlA1 ALA 55 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1jmlA1 TYR 56 H 0.20 0.28 0.19 -0.55 8.29 8.40 1jmlA1 TYR 56 HA 0.00 0.18 0.93 -0.75 4.56 4.91 1jmlA1 TYR 56 HB2 -0.00 -0.01 -0.11 -0.04 3.06 2.89 1jmlA1 TYR 56 HB3 -0.01 0.08 -0.02 -0.04 2.98 2.98 1jmlA1 TYR 56 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.96 1jmlA1 TYR 56 HE2 0.02 0.04 -0.14 -0.04 6.85 6.73 1jmlA1 THR 57 H 0.10 0.24 0.19 -0.55 8.28 8.26 1jmlA1 THR 57 HA 0.04 0.18 0.86 -0.75 4.39 4.72 1jmlA1 THR 57 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 1jmlA1 THR 57 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 1jmlA1 LEU 58 H 0.02 0.25 0.09 -0.55 8.37 8.18 1jmlA1 LEU 58 HA -0.01 0.19 0.90 -0.75 4.35 4.68 1jmlA1 LEU 58 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.71 1jmlA1 LEU 58 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.55 1jmlA1 LEU 58 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 1jmlA1 LEU 58 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 1jmlA1 LEU 58 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.74 1jmlA1 ASN 59 H -0.02 0.23 0.03 -0.55 8.53 8.22 1jmlA1 ASN 59 HA 0.00 0.14 0.79 -0.75 4.76 4.94 1jmlA1 ASN 59 HB2 -0.02 0.00 0.16 -0.04 2.88 2.98 1jmlA1 ASN 59 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.75 1jmlA1 ASN 59 HD21 -0.04 0.01 -0.05 -0.04 7.03 6.91 1jmlA1 ASN 59 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 1jmlA1 ILE 60 H 0.02 0.25 0.06 -0.55 8.25 8.03 1jmlA1 ILE 60 HA -0.08 0.14 0.79 -0.75 4.18 4.27 1jmlA1 ILE 60 HB 0.05 0.00 0.12 -0.04 1.89 2.02 1jmlA1 ILE 60 HG12 -0.06 0.04 -0.14 -0.04 1.49 1.29 1jmlA1 ILE 60 HG13 -0.02 -0.08 -0.40 -0.04 1.21 0.68 1jmlA1 ILE 60 HG23 -0.27 -0.00 -0.16 -0.04 0.93 0.46 1jmlA1 ILE 60 HD13 0.00 0.01 -0.04 -0.04 0.88 0.80 1jmlA1 LYS 61 H -0.10 0.22 0.11 -0.55 8.42 8.10 1jmlA1 LYS 61 HA 0.08 0.15 0.90 -0.75 4.32 4.69 1jmlA1 LYS 61 HB2 0.01 -0.00 -0.08 -0.04 1.87 1.75 1jmlA1 LYS 61 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.79 1jmlA1 LYS 61 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1jmlA1 LYS 61 HG3 0.01 0.00 -0.35 -0.04 1.46 1.09 1jmlA1 LYS 61 HD2 0.09 -0.07 0.09 -0.04 1.69 1.77 1jmlA1 LYS 61 HD3 0.05 -0.03 0.01 -0.04 1.68 1.66 1jmlA1 LYS 61 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1jmlA1 LYS 61 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 1jmlA1 PHE 62 H 0.31 0.19 0.15 -0.55 8.34 8.43 1jmlA1 PHE 62 HA -0.00 0.13 0.79 -0.75 4.62 4.78 1jmlA1 PHE 62 HB2 -0.00 0.03 0.10 -0.04 3.15 3.24 1jmlA1 PHE 62 HB3 -0.00 -0.08 0.01 -0.04 3.06 2.95 1jmlA1 PHE 62 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.22 1jmlA1 PHE 62 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.32 1jmlA1 PHE 62 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1jmlA1 ALA 63 H 0.07 0.13 0.15 -0.55 8.40 8.21 1jmlA1 ALA 63 HA 0.05 0.15 0.55 -0.75 4.34 4.34 1jmlA1 ALA 63 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1jmlA1 GLY 64 H 0.12 -0.05 -0.14 -0.55 8.43 7.81 1jmlA1 GLY 64 HA2 0.05 0.04 0.12 -0.51 4.01 3.71 1jmlA1 GLY 64 HA3 0.04 0.21 0.36 -0.51 4.01 4.11