============================================================================= 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. TYR 4 0.840 11.507 -15.151 43.082 -99.200 -91.000 PHE 5 1.000 8.130 -20.479 48.972 -99.200 -91.000 TYR 11 0.840 4.723 -7.490 49.553 -99.200 -91.000 PHE 22 1.000 17.471 -14.198 53.101 -99.200 -91.000 TRP 47 1.040 3.272 -15.732 54.412 -99.200 -91.000 TRP6 47 1.020 2.757 -16.487 52.230 -99.200 -91.000 HIS 57 0.900 13.812 -26.494 62.268 -99.200 -91.000 TYR 64 0.840 12.645 -3.227 61.542 -99.200 -91.000 TYR 70 0.840 12.163 -4.484 74.855 -99.200 -91.000 TRP 76 1.040 10.375 -13.035 71.027 -99.200 -91.000 TRP6 76 1.020 10.661 -13.248 68.694 -99.200 -91.000 TRP 79 1.040 5.244 -17.620 67.643 -99.200 -91.000 TRP6 79 1.020 7.265 -17.086 66.535 -99.200 -91.000 TRP 100 1.040 -0.109 -1.436 59.889 -99.200 -91.000 TRP6 100 1.020 0.955 -1.619 57.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kjkH1 ASP 2 HA -0.01 -0.06 0.24 -0.75 4.63 4.05 3kjkH1 ASP 2 HB2 0.00 -0.06 0.04 -0.04 2.71 2.66 3kjkH1 ASP 2 HB3 -0.01 0.05 -0.12 -0.04 2.70 2.58 3kjkH1 ILE 3 H -0.04 0.10 0.13 -0.55 8.25 7.89 3kjkH1 ILE 3 HA -0.13 0.49 1.08 -0.75 4.18 4.87 3kjkH1 ILE 3 HB -0.18 -0.07 0.10 -0.04 1.89 1.70 3kjkH1 ILE 3 HG12 -0.08 0.06 -0.07 -0.04 1.49 1.36 3kjkH1 ILE 3 HG13 -0.05 -0.10 -0.06 -0.04 1.21 0.97 3kjkH1 ILE 3 HG23 -0.59 0.01 -0.09 -0.04 0.93 0.22 3kjkH1 ILE 3 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 3kjkH1 ARG 4 H -0.16 0.53 0.32 -0.55 8.46 8.60 3kjkH1 ARG 4 HA -0.20 0.13 0.87 -0.75 4.34 4.38 3kjkH1 ARG 4 HB2 -0.06 -0.02 0.07 -0.04 1.90 1.85 3kjkH1 ARG 4 HB3 -0.36 0.04 0.03 -0.04 1.80 1.47 3kjkH1 ARG 4 HG2 -0.07 0.07 -0.17 -0.04 1.67 1.46 3kjkH1 ARG 4 HG3 -0.02 0.00 -0.20 -0.04 1.67 1.41 3kjkH1 ARG 4 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 3kjkH1 ARG 4 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 3kjkH1 TYR 5 H -0.11 0.18 0.17 -0.55 8.29 7.97 3kjkH1 TYR 5 HA -0.04 0.23 1.00 -0.75 4.56 4.99 3kjkH1 TYR 5 HB2 -0.11 -0.03 0.07 -0.04 3.06 2.96 3kjkH1 TYR 5 HB3 -0.06 0.01 0.01 -0.04 2.98 2.90 3kjkH1 TYR 5 HD2 -0.04 0.01 -0.01 -0.04 7.15 7.06 3kjkH1 TYR 5 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 3kjkH1 PHE 6 H 0.23 0.79 0.32 -0.55 8.34 9.12 3kjkH1 PHE 6 HA 0.12 0.14 0.94 -0.75 4.62 5.06 3kjkH1 PHE 6 HB2 -0.02 -0.05 0.06 -0.04 3.15 3.10 3kjkH1 PHE 6 HB3 0.28 0.01 -0.03 -0.04 3.06 3.27 3kjkH1 PHE 6 HD2 0.12 0.01 -0.25 -0.04 7.28 7.12 3kjkH1 PHE 6 HE2 0.06 0.03 -0.13 -0.04 7.38 7.29 3kjkH1 PHE 6 HZ 0.05 0.02 -0.10 -0.04 7.32 7.24 3kjkH1 GLY 7 H 0.24 0.19 0.16 -0.55 8.43 8.47 3kjkH1 GLY 7 HA2 0.19 0.08 0.35 -0.51 4.01 4.12 3kjkH1 GLY 7 HA3 -0.12 0.04 0.46 -0.51 4.01 3.87 3kjkH1 THR 8 H 0.01 0.05 -0.07 -0.55 8.28 7.71 3kjkH1 THR 8 HA -0.11 0.09 0.53 -0.75 4.39 4.15 3kjkH1 THR 8 HB -0.06 -0.04 0.06 -0.04 4.32 4.23 3kjkH1 THR 8 HG23 -0.15 0.01 -0.16 -0.04 1.22 0.88 3kjkH1 THR 9 H -0.27 0.81 0.47 -0.55 8.28 8.74 3kjkH1 THR 9 HA -0.13 0.18 0.79 -0.75 4.39 4.47 3kjkH1 THR 9 HB -0.19 0.01 0.22 -0.04 4.32 4.32 3kjkH1 THR 9 HG23 -0.41 0.06 -0.02 -0.04 1.22 0.81 3kjkH1 PRO 10 HA -0.06 0.13 0.55 -0.51 4.44 4.55 3kjkH1 PRO 10 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 3kjkH1 PRO 10 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 3kjkH1 PRO 10 HG2 -0.03 0.03 0.07 -0.04 2.03 2.07 3kjkH1 PRO 10 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 3kjkH1 PRO 10 HD2 -0.07 0.09 0.22 -0.04 3.68 3.88 3kjkH1 PRO 10 HD3 -0.07 0.16 0.16 -0.04 3.65 3.86 3kjkH1 ARG 11 H -0.10 -0.02 -0.30 -0.55 8.46 7.49 3kjkH1 ARG 11 HA 0.04 0.20 0.80 -0.75 4.34 4.63 3kjkH1 ARG 11 HB2 0.08 -0.02 -0.01 -0.04 1.90 1.91 3kjkH1 ARG 11 HB3 0.18 -0.02 0.06 -0.04 1.80 1.97 3kjkH1 ARG 11 HG2 0.32 0.02 -0.22 -0.04 1.67 1.74 3kjkH1 ARG 11 HG3 0.11 0.01 0.03 -0.04 1.67 1.78 3kjkH1 ARG 11 HD2 0.24 0.00 -0.03 -0.04 3.22 3.38 3kjkH1 ARG 11 HD3 0.10 -0.00 -0.03 -0.04 3.22 3.25 3kjkH1 TYR 12 H -0.23 0.09 0.04 -0.55 8.29 7.64 3kjkH1 TYR 12 HA -0.02 0.14 0.60 -0.75 4.56 4.53 3kjkH1 TYR 12 HB2 -0.02 0.05 0.04 -0.04 3.06 3.10 3kjkH1 TYR 12 HB3 -0.01 0.09 -0.30 -0.04 2.98 2.72 3kjkH1 TYR 12 HD2 -0.03 0.03 -0.38 -0.04 7.15 6.72 3kjkH1 TYR 12 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 3kjkH1 SER 13 H 0.15 0.22 0.11 -0.55 8.46 8.39 3kjkH1 SER 13 HA -0.11 0.21 0.83 -0.75 4.49 4.67 3kjkH1 SER 13 HB2 0.15 -0.02 0.01 -0.04 3.95 4.05 3kjkH1 SER 13 HB3 0.09 0.19 -0.00 -0.04 3.93 4.16 3kjkH1 GLU 14 H -0.24 0.42 0.21 -0.55 8.60 8.44 3kjkH1 GLU 14 HA -0.15 0.01 0.44 -0.75 4.29 3.84 3kjkH1 GLU 14 HB2 -1.56 -0.01 0.07 -0.04 2.09 0.54 3kjkH1 GLU 14 HB3 -1.77 -0.02 0.05 -0.04 1.99 0.21 3kjkH1 GLU 14 HG2 -0.21 0.16 0.17 -0.04 2.34 2.42 3kjkH1 GLU 14 HG3 -0.23 -0.07 0.09 -0.04 2.34 2.09 3kjkH1 ALA 15 H -0.18 0.50 0.04 -0.55 8.40 8.22 3kjkH1 ALA 15 HA -0.01 0.28 0.74 -0.75 4.34 4.59 3kjkH1 ALA 15 HB3 -0.05 -0.01 -0.07 -0.04 1.41 1.23 3kjkH1 VAL 16 H 0.16 0.78 0.34 -0.55 8.24 8.97 3kjkH1 VAL 16 HA 0.13 0.18 0.93 -0.75 4.13 4.62 3kjkH1 VAL 16 HB 0.10 -0.01 0.11 -0.04 2.12 2.28 3kjkH1 VAL 16 HG13 -0.15 -0.00 -0.09 -0.04 0.97 0.69 3kjkH1 VAL 16 HG23 0.17 -0.01 -0.12 -0.04 0.95 0.94 3kjkH1 GLY 17 H 0.08 0.70 0.38 -0.55 8.43 9.04 3kjkH1 GLY 17 HA2 0.17 0.32 1.10 -0.51 4.01 5.09 3kjkH1 GLY 17 HA3 0.22 -0.01 0.36 -0.51 4.01 4.07 3kjkH1 ALA 18 H 0.12 0.63 0.18 -0.55 8.40 8.78 3kjkH1 ALA 18 HA 0.03 0.49 0.78 -0.75 4.34 4.87 3kjkH1 ALA 18 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 3kjkH1 ASN 19 H 0.03 0.39 0.18 -0.55 8.53 8.59 3kjkH1 ASN 19 HA 0.03 0.03 0.39 -0.75 4.76 4.45 3kjkH1 ASN 19 HB2 0.04 0.00 -0.18 -0.04 2.88 2.70 3kjkH1 ASN 19 HB3 0.03 -0.01 0.27 -0.04 2.79 3.04 3kjkH1 ASN 19 HD21 0.02 -0.02 0.04 -0.04 7.03 7.03 3kjkH1 ASN 19 HD22 0.02 -0.03 0.05 -0.04 7.74 7.75 3kjkH1 GLY 20 H 0.05 0.09 -0.19 -0.55 8.43 7.83 3kjkH1 GLY 20 HA2 0.03 -0.03 0.36 -0.51 4.01 3.87 3kjkH1 GLY 20 HA3 0.02 0.17 0.68 -0.51 4.01 4.37 3kjkH1 LEU 21 H 0.05 0.55 -0.28 -0.55 8.37 8.15 3kjkH1 LEU 21 HA -0.04 0.18 0.77 -0.75 4.35 4.51 3kjkH1 LEU 21 HB2 0.12 0.17 0.18 -0.04 1.64 2.07 3kjkH1 LEU 21 HB3 -0.05 -0.04 0.02 -0.04 1.64 1.53 3kjkH1 LEU 21 HG 0.03 0.03 0.05 -0.04 1.64 1.70 3kjkH1 LEU 21 HD13 0.13 -0.02 0.00 -0.04 0.93 1.01 3kjkH1 LEU 21 HD23 -0.08 0.00 0.04 -0.04 0.89 0.81 3kjkH1 ILE 22 H -0.18 0.66 0.35 -0.55 8.25 8.53 3kjkH1 ILE 22 HA 0.07 0.25 1.04 -0.75 4.18 4.79 3kjkH1 ILE 22 HB -0.05 -0.13 -0.09 -0.04 1.89 1.57 3kjkH1 ILE 22 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.26 3kjkH1 ILE 22 HG13 -0.00 -0.01 -0.80 -0.04 1.21 0.36 3kjkH1 ILE 22 HG23 -0.02 -0.01 -0.30 -0.04 0.93 0.56 3kjkH1 ILE 22 HD13 -0.04 0.01 -0.40 -0.04 0.88 0.41 3kjkH1 PHE 23 H 0.29 0.79 0.34 -0.55 8.34 9.21 3kjkH1 PHE 23 HA 0.03 0.20 1.09 -0.75 4.62 5.19 3kjkH1 PHE 23 HB2 0.03 -0.04 0.18 -0.04 3.15 3.27 3kjkH1 PHE 23 HB3 0.03 0.05 0.04 -0.04 3.06 3.14 3kjkH1 PHE 23 HD2 0.02 0.06 -0.07 -0.04 7.28 7.26 3kjkH1 PHE 23 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.28 3kjkH1 PHE 23 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 3kjkH1 LEU 24 H 0.07 0.62 0.32 -0.55 8.37 8.83 3kjkH1 LEU 24 HA 0.01 0.15 1.11 -0.75 4.35 4.87 3kjkH1 LEU 24 HB2 0.05 -0.14 0.24 -0.04 1.64 1.75 3kjkH1 LEU 24 HB3 0.01 0.15 0.20 -0.04 1.64 1.96 3kjkH1 LEU 24 HG 0.05 -0.04 -0.10 -0.04 1.64 1.51 3kjkH1 LEU 24 HD13 0.13 -0.01 -0.01 -0.04 0.93 1.00 3kjkH1 LEU 24 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.72 3kjkH1 SER 25 H -0.05 0.62 0.27 -0.55 8.46 8.75 3kjkH1 SER 25 HA -0.01 -0.02 0.58 -0.75 4.49 4.29 3kjkH1 SER 25 HB2 -0.08 0.03 0.18 -0.04 3.95 4.04 3kjkH1 SER 25 HB3 -0.18 0.01 0.07 -0.04 3.93 3.79 3kjkH1 GLY 26 H -0.07 0.05 0.07 -0.55 8.43 7.94 3kjkH1 GLY 26 HA2 0.02 0.17 0.31 -0.51 4.01 4.00 3kjkH1 GLY 26 HA3 -0.03 -0.03 0.16 -0.51 4.01 3.60 3kjkH1 VAL 28 HA -0.37 0.01 0.34 -0.75 4.13 3.36 3kjkH1 VAL 28 HB -1.83 0.03 -0.00 -0.04 2.12 0.28 3kjkH1 VAL 28 HG13 -0.32 -0.02 -0.21 -0.04 0.97 0.37 3kjkH1 VAL 28 HG23 -0.62 0.01 0.05 -0.04 0.95 0.34 3kjkH1 PRO 29 HA -0.18 -0.02 0.36 -0.51 4.44 4.08 3kjkH1 PRO 29 HB2 -0.12 0.04 -0.01 -0.04 2.28 2.16 3kjkH1 PRO 29 HB3 -0.09 0.05 0.16 -0.04 2.02 2.10 3kjkH1 PRO 29 HG2 -0.07 -0.15 0.16 -0.04 2.03 1.93 3kjkH1 PRO 29 HG3 -0.14 0.03 0.13 -0.04 2.03 2.02 3kjkH1 PRO 29 HD2 -1.32 0.02 0.17 -0.04 3.68 2.51 3kjkH1 PRO 29 HD3 -0.43 0.35 0.32 -0.04 3.65 3.85 3kjkH1 GLU 30 H -0.08 0.02 0.25 -0.55 8.60 8.24 3kjkH1 GLU 30 HA 0.00 0.19 0.85 -0.75 4.29 4.57 3kjkH1 GLU 30 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.09 3kjkH1 GLU 30 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 3kjkH1 GLU 30 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 3kjkH1 GLU 30 HG3 -0.06 0.21 -0.08 -0.04 2.34 2.36 3kjkH1 ASN 31 H -0.02 0.04 0.21 -0.55 8.53 8.22 3kjkH1 ASN 31 HA 0.03 0.19 0.71 -0.75 4.76 4.94 3kjkH1 ASN 31 HB2 -0.00 -0.02 0.02 -0.04 2.88 2.84 3kjkH1 ASN 31 HB3 0.01 -0.07 0.09 -0.04 2.79 2.78 3kjkH1 ASN 31 HD21 0.01 0.04 -0.09 -0.04 7.03 6.94 3kjkH1 ASN 31 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.59 3kjkH1 GLY 32 H 0.02 0.10 0.07 -0.55 8.43 8.07 3kjkH1 GLY 32 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 3kjkH1 GLY 32 HA3 0.01 0.11 0.33 -0.51 4.01 3.95 3kjkH1 GLU 33 H 0.02 -0.12 0.18 -0.55 8.60 8.14 3kjkH1 GLU 33 HA 0.05 0.29 0.85 -0.75 4.29 4.73 3kjkH1 GLU 33 HB2 0.03 0.06 -0.04 -0.04 2.09 2.11 3kjkH1 GLU 33 HB3 0.03 -0.10 0.14 -0.04 1.99 2.01 3kjkH1 GLU 33 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 3kjkH1 GLU 33 HG3 0.03 -0.00 -0.27 -0.04 2.34 2.06 3kjkH1 THR 34 H 0.02 -0.09 0.20 -0.55 8.28 7.87 3kjkH1 THR 34 HA 0.03 0.25 0.54 -0.75 4.39 4.45 3kjkH1 THR 34 HB 0.02 -0.00 0.21 -0.04 4.32 4.51 3kjkH1 THR 34 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 3kjkH1 ALA 35 H 0.02 0.20 0.21 -0.55 8.40 8.29 3kjkH1 ALA 35 HA 0.02 0.14 0.46 -0.75 4.34 4.21 3kjkH1 ALA 35 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 3kjkH1 ALA 36 H 0.01 0.06 -0.02 -0.55 8.40 7.91 3kjkH1 ALA 36 HA 0.01 0.19 0.45 -0.75 4.34 4.23 3kjkH1 ALA 36 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3kjkH1 GLU 37 H 0.01 -0.00 -0.23 -0.55 8.60 7.83 3kjkH1 GLU 37 HA -0.00 0.11 0.36 -0.75 4.29 4.01 3kjkH1 GLU 37 HB2 0.01 -0.04 0.13 -0.04 2.09 2.14 3kjkH1 GLU 37 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 3kjkH1 GLU 37 HG2 0.01 0.12 0.05 -0.04 2.34 2.48 3kjkH1 GLU 37 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 3kjkH1 GLN 38 H 0.00 0.43 -0.27 -0.55 8.47 8.09 3kjkH1 GLN 38 HA -0.03 0.19 0.53 -0.75 4.36 4.29 3kjkH1 GLN 38 HB2 0.01 0.03 0.12 -0.04 2.15 2.26 3kjkH1 GLN 38 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.98 3kjkH1 GLN 38 HG2 0.02 0.19 -0.09 -0.04 2.40 2.48 3kjkH1 GLN 38 HG3 0.03 -0.03 -0.34 -0.04 2.39 2.00 3kjkH1 GLN 38 HE21 0.18 0.46 0.09 -0.04 6.97 7.66 3kjkH1 GLN 38 HE22 0.10 0.20 -0.14 -0.04 7.69 7.81 3kjkH1 THR 39 H -0.02 0.61 -0.07 -0.55 8.28 8.26 3kjkH1 THR 39 HA -0.06 0.03 0.40 -0.75 4.39 4.00 3kjkH1 THR 39 HB -0.01 0.06 0.10 -0.04 4.32 4.43 3kjkH1 THR 39 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.04 3kjkH1 ALA 40 H -0.03 0.48 -0.23 -0.55 8.40 8.07 3kjkH1 ALA 40 HA -0.09 0.03 0.39 -0.75 4.34 3.91 3kjkH1 ALA 40 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3kjkH1 ASP 41 H -0.05 0.40 -0.24 -0.55 8.40 7.97 3kjkH1 ASP 41 HA -0.05 0.03 0.52 -0.75 4.63 4.38 3kjkH1 ASP 41 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 3kjkH1 ASP 41 HB3 -0.06 0.17 0.24 -0.04 2.70 3.01 3kjkH1 VAL 42 H -0.10 0.54 -0.14 -0.55 8.24 7.99 3kjkH1 VAL 42 HA -0.09 0.12 0.42 -0.75 4.13 3.83 3kjkH1 VAL 42 HB -0.11 0.05 0.15 -0.04 2.12 2.17 3kjkH1 VAL 42 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.70 3kjkH1 VAL 42 HG23 -0.13 0.05 -0.11 -0.04 0.95 0.72 3kjkH1 LEU 43 H -0.25 0.66 -0.02 -0.55 8.37 8.23 3kjkH1 LEU 43 HA -0.53 0.03 0.42 -0.75 4.35 3.51 3kjkH1 LEU 43 HB2 -0.60 0.08 0.05 -0.04 1.64 1.12 3kjkH1 LEU 43 HB3 -1.98 -0.03 -0.01 -0.04 1.64 -0.42 3kjkH1 LEU 43 HG -0.38 0.12 0.03 -0.04 1.64 1.38 3kjkH1 LEU 43 HD13 -0.42 -0.03 -0.19 -0.04 0.93 0.26 3kjkH1 LEU 43 HD23 -1.12 -0.01 -0.06 -0.04 0.89 -0.34 3kjkH1 ALA 44 H -0.14 0.40 -0.37 -0.55 8.40 7.75 3kjkH1 ALA 44 HA 0.02 0.01 0.50 -0.75 4.34 4.12 3kjkH1 ALA 44 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 3kjkH1 GLN 45 H -0.04 0.43 -0.23 -0.55 8.47 8.09 3kjkH1 GLN 45 HA 0.00 -0.01 0.51 -0.75 4.36 4.11 3kjkH1 GLN 45 HB2 0.04 0.22 0.19 -0.04 2.15 2.56 3kjkH1 GLN 45 HB3 0.21 -0.04 -0.00 -0.04 2.02 2.14 3kjkH1 GLN 45 HG2 0.05 -0.10 0.05 -0.04 2.40 2.35 3kjkH1 GLN 45 HG3 -0.01 0.18 0.12 -0.04 2.39 2.64 3kjkH1 GLN 45 HE21 -0.11 0.71 0.10 -0.04 6.97 7.63 3kjkH1 GLN 45 HE22 -0.06 -0.12 -0.14 -0.04 7.69 7.32 3kjkH1 ILE 46 H 0.01 0.52 -0.11 -0.55 8.25 8.12 3kjkH1 ILE 46 HA 0.19 0.02 0.47 -0.75 4.18 4.11 3kjkH1 ILE 46 HB -0.09 0.09 0.18 -0.04 1.89 2.03 3kjkH1 ILE 46 HG12 0.08 -0.02 0.01 -0.04 1.49 1.52 3kjkH1 ILE 46 HG13 0.03 0.09 0.04 -0.04 1.21 1.33 3kjkH1 ILE 46 HG23 0.27 -0.02 -0.18 -0.04 0.93 0.96 3kjkH1 ILE 46 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.64 3kjkH1 ASP 47 H 0.14 0.64 -0.14 -0.55 8.40 8.49 3kjkH1 ASP 47 HA 0.20 -0.07 0.36 -0.75 4.63 4.37 3kjkH1 ASP 47 HB2 0.13 0.15 0.19 -0.04 2.71 3.13 3kjkH1 ASP 47 HB3 0.10 -0.04 -0.01 -0.04 2.70 2.70 3kjkH1 ARG 48 H -0.00 0.44 -0.28 -0.55 8.46 8.06 3kjkH1 ARG 48 HA -0.12 -0.00 0.40 -0.75 4.34 3.86 3kjkH1 ARG 48 HB2 -0.16 -0.00 0.12 -0.04 1.90 1.81 3kjkH1 ARG 48 HB3 -0.23 0.17 0.22 -0.04 1.80 1.92 3kjkH1 ARG 48 HG2 -0.76 -0.02 -0.29 -0.04 1.67 0.56 3kjkH1 ARG 48 HG3 -0.36 -0.05 -0.00 -0.04 1.67 1.22 3kjkH1 ARG 48 HD2 -0.28 -0.01 0.01 -0.04 3.22 2.89 3kjkH1 ARG 48 HD3 -0.69 0.06 0.02 -0.04 3.22 2.58 3kjkH1 TRP 49 H 0.08 0.61 -0.05 -0.55 7.97 8.06 3kjkH1 TRP 49 HA -0.03 -0.00 0.37 -0.75 4.62 4.20 3kjkH1 TRP 49 HB2 0.01 0.11 0.09 -0.04 3.23 3.39 3kjkH1 TRP 49 HB3 -0.02 -0.03 -0.09 -0.04 3.23 3.04 3kjkH1 TRP 49 HD1 0.02 0.12 -0.06 -0.04 7.22 7.25 3kjkH1 TRP 49 HE1 0.04 0.01 -0.02 -0.04 10.20 10.19 3kjkH1 TRP 49 HE3 -0.01 -0.01 -0.06 -0.04 7.59 7.47 3kjkH1 TRP 49 HZ2 0.06 0.02 -0.00 -0.04 7.44 7.48 3kjkH1 TRP 49 HZ3 0.16 -0.06 -0.08 -0.04 7.13 7.11 3kjkH1 TRP 49 HH2 0.08 -0.06 0.01 -0.04 7.19 7.18 3kjkH1 LEU 50 H 0.17 0.64 -0.14 -0.55 8.37 8.48 3kjkH1 LEU 50 HA 0.04 0.00 0.32 -0.75 4.35 3.95 3kjkH1 LEU 50 HB2 0.09 0.13 -0.04 -0.04 1.64 1.78 3kjkH1 LEU 50 HB3 0.04 -0.13 -0.49 -0.04 1.64 1.02 3kjkH1 LEU 50 HG 0.15 0.19 -0.05 -0.04 1.64 1.89 3kjkH1 LEU 50 HD13 0.17 -0.02 -0.39 -0.04 0.93 0.65 3kjkH1 LEU 50 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.72 3kjkH1 ALA 51 H 0.01 0.50 -0.25 -0.55 8.40 8.11 3kjkH1 ALA 51 HA -0.04 0.15 0.48 -0.75 4.34 4.18 3kjkH1 ALA 51 HB3 -0.04 0.02 0.13 -0.04 1.41 1.47 3kjkH1 GLU 52 H -0.04 0.46 -0.18 -0.55 8.60 8.29 3kjkH1 GLU 52 HA -0.01 -0.00 0.51 -0.75 4.29 4.03 3kjkH1 GLU 52 HB2 -0.12 0.07 0.13 -0.04 2.09 2.13 3kjkH1 GLU 52 HB3 0.14 0.16 0.10 -0.04 1.99 2.35 3kjkH1 GLU 52 HG2 0.46 -0.08 -0.04 -0.04 2.34 2.64 3kjkH1 GLU 52 HG3 0.21 -0.01 0.04 -0.04 2.34 2.54 3kjkH1 CYS 53 H -0.11 0.47 -0.32 -0.55 8.50 7.99 3kjkH1 CYS 53 HA -0.51 0.06 0.49 -0.75 4.58 3.87 3kjkH1 CYS 53 HB2 -0.16 0.06 0.01 -0.04 2.97 2.83 3kjkH1 CYS 53 HB3 -0.26 -0.07 0.00 -0.04 2.97 2.61 3kjkH1 GLY 54 H -0.06 0.34 -0.52 -0.55 8.43 7.65 3kjkH1 GLY 54 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 3kjkH1 GLY 54 HA3 -0.03 -0.00 0.52 -0.51 4.01 3.99 3kjkH1 SER 55 H -0.06 0.74 0.01 -0.55 8.46 8.61 3kjkH1 SER 55 HA -0.13 0.09 0.82 -0.75 4.49 4.51 3kjkH1 SER 55 HB2 -0.04 0.04 -0.35 -0.04 3.95 3.56 3kjkH1 SER 55 HB3 -0.02 -0.06 -0.12 -0.04 3.93 3.69 3kjkH1 ASP 56 H -0.01 0.33 0.14 -0.55 8.40 8.31 3kjkH1 ASP 56 HA -0.00 0.15 0.28 -0.75 4.63 4.31 3kjkH1 ASP 56 HB2 -0.05 -0.10 0.16 -0.04 2.71 2.68 3kjkH1 ASP 56 HB3 -0.05 0.20 0.02 -0.04 2.70 2.83 3kjkH1 LYS 57 H -0.11 0.21 0.12 -0.55 8.42 8.09 3kjkH1 LYS 57 HA -0.09 0.10 0.34 -0.75 4.32 3.92 3kjkH1 LYS 57 HB2 -1.25 0.04 0.06 -0.04 1.87 0.68 3kjkH1 LYS 57 HB3 -0.56 0.02 0.07 -0.04 1.79 1.28 3kjkH1 LYS 57 HG2 -0.33 -0.10 0.12 -0.04 1.46 1.10 3kjkH1 LYS 57 HG3 -0.53 0.01 -0.06 -0.04 1.46 0.84 3kjkH1 LYS 57 HD2 -1.94 0.13 -0.04 -0.04 1.69 -0.21 3kjkH1 LYS 57 HD3 -0.68 -0.06 0.01 -0.04 1.68 0.91 3kjkH1 LYS 57 HE2 -0.32 -0.10 0.01 -0.04 2.99 2.53 3kjkH1 LYS 57 HE3 -0.50 -0.02 -0.05 -0.04 2.99 2.38 3kjkH1 ALA 58 H -0.10 0.03 -0.28 -0.55 8.40 7.50 3kjkH1 ALA 58 HA -0.19 0.24 0.63 -0.75 4.34 4.26 3kjkH1 ALA 58 HB3 -0.08 -0.00 0.07 -0.04 1.41 1.36 3kjkH1 HIS 59 H 0.06 0.42 -0.49 -0.55 8.41 7.85 3kjkH1 HIS 59 HA -0.05 0.23 0.77 -0.75 4.63 4.84 3kjkH1 HIS 59 HB2 -0.04 -0.20 0.13 -0.04 3.26 3.12 3kjkH1 HIS 59 HB3 -0.03 0.11 0.22 -0.04 3.20 3.46 3kjkH1 HIS 59 HD2 -0.03 0.06 -0.05 -0.04 6.97 6.90 3kjkH1 HIS 59 HE1 -0.05 -0.05 -0.08 -0.04 7.75 7.53 3kjkH1 VAL 60 H -0.02 0.32 -0.11 -0.55 8.24 7.88 3kjkH1 VAL 60 HA 0.04 0.01 0.84 -0.75 4.13 4.27 3kjkH1 VAL 60 HB 0.04 0.15 0.16 -0.04 2.12 2.43 3kjkH1 VAL 60 HG13 0.17 -0.01 -0.16 -0.04 0.97 0.92 3kjkH1 VAL 60 HG23 0.14 -0.03 -0.04 -0.04 0.95 0.97 3kjkH1 LEU 61 H 0.01 0.56 0.51 -0.55 8.37 8.90 3kjkH1 LEU 61 HA 0.00 0.16 0.81 -0.75 4.35 4.56 3kjkH1 LEU 61 HB2 -0.03 0.00 0.05 -0.04 1.64 1.62 3kjkH1 LEU 61 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 3kjkH1 LEU 61 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 3kjkH1 LEU 61 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 3kjkH1 LEU 61 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 3kjkH1 ASP 62 H 0.03 0.48 0.38 -0.55 8.40 8.73 3kjkH1 ASP 62 HA 0.05 0.26 0.98 -0.75 4.63 5.17 3kjkH1 ASP 62 HB2 0.01 -0.01 -0.16 -0.04 2.71 2.50 3kjkH1 ASP 62 HB3 0.01 -0.08 0.09 -0.04 2.70 2.68 3kjkH1 ALA 63 H 0.06 0.57 0.21 -0.55 8.40 8.69 3kjkH1 ALA 63 HA 0.07 0.33 0.88 -0.75 4.34 4.86 3kjkH1 ALA 63 HB3 0.22 -0.00 -0.03 -0.04 1.41 1.56 3kjkH1 VAL 64 H -0.04 0.64 0.30 -0.55 8.24 8.59 3kjkH1 VAL 64 HA -0.22 0.20 1.04 -0.75 4.13 4.40 3kjkH1 VAL 64 HB -0.17 -0.06 0.16 -0.04 2.12 2.02 3kjkH1 VAL 64 HG13 -0.56 -0.01 -0.12 -0.04 0.97 0.25 3kjkH1 VAL 64 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 3kjkH1 ILE 65 H -0.33 0.85 0.45 -0.55 8.25 8.67 3kjkH1 ILE 65 HA -0.20 0.22 1.14 -0.75 4.18 4.58 3kjkH1 ILE 65 HB -0.26 -0.05 0.19 -0.04 1.89 1.73 3kjkH1 ILE 65 HG12 -0.31 -0.01 -0.14 -0.04 1.49 0.99 3kjkH1 ILE 65 HG13 -0.41 -0.00 -0.29 -0.04 1.21 0.47 3kjkH1 ILE 65 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 3kjkH1 ILE 65 HD13 -1.04 -0.00 -0.09 -0.04 0.88 -0.29 3kjkH1 TYR 66 H 0.03 0.88 0.40 -0.55 8.29 9.04 3kjkH1 TYR 66 HA -0.02 0.28 1.02 -0.75 4.56 5.09 3kjkH1 TYR 66 HB2 0.00 -0.07 0.13 -0.04 3.06 3.08 3kjkH1 TYR 66 HB3 0.01 0.08 -0.05 -0.04 2.98 2.97 3kjkH1 TYR 66 HD2 -0.01 0.03 -0.15 -0.04 7.15 6.98 3kjkH1 TYR 66 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.68 3kjkH1 LEU 67 H 0.07 0.56 0.36 -0.55 8.37 8.82 3kjkH1 LEU 67 HA 0.07 0.30 1.06 -0.75 4.35 5.02 3kjkH1 LEU 67 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 3kjkH1 LEU 67 HB3 0.05 0.00 0.08 -0.04 1.64 1.74 3kjkH1 LEU 67 HG 0.03 -0.01 -0.21 -0.04 1.64 1.41 3kjkH1 LEU 67 HD13 0.12 -0.01 -0.20 -0.04 0.93 0.80 3kjkH1 LEU 67 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 3kjkH1 ARG 68 H 0.07 0.44 0.17 -0.55 8.46 8.59 3kjkH1 ARG 68 HA 0.05 0.13 0.35 -0.75 4.34 4.12 3kjkH1 ARG 68 HB2 0.07 0.12 0.18 -0.04 1.90 2.24 3kjkH1 ARG 68 HB3 0.07 -0.06 0.24 -0.04 1.80 2.01 3kjkH1 ARG 68 HG2 0.03 -0.06 -0.27 -0.04 1.67 1.33 3kjkH1 ARG 68 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.57 3kjkH1 ARG 68 HD2 0.05 0.11 -0.03 -0.04 3.22 3.31 3kjkH1 ARG 68 HD3 0.02 -0.07 -0.02 -0.04 3.22 3.11 3kjkH1 ASP 69 H 0.05 0.19 -0.06 -0.55 8.40 8.03 3kjkH1 ASP 69 HA 0.02 0.25 0.64 -0.75 4.63 4.79 3kjkH1 ASP 69 HB2 0.03 0.05 -0.20 -0.04 2.71 2.55 3kjkH1 ASP 69 HB3 0.03 -0.08 -0.04 -0.04 2.70 2.58 3kjkH1 GLY 71 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 3kjkH1 GLY 71 HA3 0.03 0.02 0.16 -0.51 4.01 3.71 3kjkH1 ASP 72 H 0.05 0.64 1.40 -0.55 8.40 9.95 3kjkH1 ASP 72 HA 0.04 0.03 0.73 -0.75 4.63 4.67 3kjkH1 ASP 72 HB2 0.05 0.28 0.24 -0.04 2.71 3.24 3kjkH1 ASP 72 HB3 0.04 -0.10 0.21 -0.04 2.70 2.80 3kjkH1 TYR 73 H 0.16 0.15 -0.37 -0.55 8.29 7.68 3kjkH1 TYR 73 HA -0.03 0.09 0.29 -0.75 4.56 4.16 3kjkH1 TYR 73 HB2 -0.02 0.02 -0.01 -0.04 3.06 3.02 3kjkH1 TYR 73 HB3 -0.01 -0.05 0.03 -0.04 2.98 2.91 3kjkH1 TYR 73 HD2 -0.04 -0.02 -0.07 -0.04 7.15 6.98 3kjkH1 TYR 73 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.70 3kjkH1 ALA 74 H 0.09 0.10 -0.14 -0.55 8.40 7.91 3kjkH1 ALA 74 HA -0.12 0.09 0.33 -0.75 4.34 3.89 3kjkH1 ALA 74 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 3kjkH1 GLU 75 H 0.01 0.09 -0.21 -0.55 8.60 7.93 3kjkH1 GLU 75 HA 0.00 0.05 0.26 -0.75 4.29 3.85 3kjkH1 GLU 75 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 3kjkH1 GLU 75 HB3 0.01 -0.16 0.14 -0.04 1.99 1.94 3kjkH1 GLU 75 HG2 0.02 0.03 0.04 -0.04 2.34 2.38 3kjkH1 GLU 75 HG3 0.02 -0.02 0.08 -0.04 2.34 2.37 3kjkH1 ASN 77 HA -0.01 -0.11 0.31 -0.75 4.76 4.20 3kjkH1 ASN 77 HB2 -0.20 0.12 0.15 -0.04 2.88 2.91 3kjkH1 ASN 77 HB3 -0.10 -0.07 -0.06 -0.04 2.79 2.53 3kjkH1 ASN 77 HD21 -1.70 -0.04 -0.07 -0.04 7.03 5.18 3kjkH1 ASN 77 HD22 -0.59 -0.07 -0.12 -0.04 7.74 6.92 3kjkH1 GLY 78 H -0.01 0.51 -1.00 -0.55 8.43 7.39 3kjkH1 GLY 78 HA2 0.03 0.01 0.37 -0.51 4.01 3.91 3kjkH1 GLY 78 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 3kjkH1 VAL 79 H 0.06 0.33 0.16 -0.55 8.24 8.24 3kjkH1 VAL 79 HA 0.06 0.09 0.45 -0.75 4.13 3.97 3kjkH1 VAL 79 HB 0.05 0.00 0.05 -0.04 2.12 2.19 3kjkH1 VAL 79 HG13 0.00 -0.00 -0.19 -0.04 0.97 0.74 3kjkH1 VAL 79 HG23 0.02 0.06 0.09 -0.04 0.95 1.08 3kjkH1 TRP 80 H 0.25 0.13 -0.18 -0.55 7.97 7.63 3kjkH1 TRP 80 HA 0.09 0.03 0.35 -0.75 4.62 4.34 3kjkH1 TRP 80 HB2 -0.03 -0.02 0.04 -0.04 3.23 3.18 3kjkH1 TRP 80 HB3 -0.02 0.08 0.11 -0.04 3.23 3.35 3kjkH1 TRP 80 HD1 0.02 0.03 -0.20 -0.04 7.22 7.03 3kjkH1 TRP 80 HE1 0.05 0.03 -0.10 -0.04 10.20 10.14 3kjkH1 TRP 80 HE3 -0.09 -0.04 -0.06 -0.04 7.59 7.37 3kjkH1 TRP 80 HZ2 0.10 0.10 -0.10 -0.04 7.44 7.49 3kjkH1 TRP 80 HZ3 -0.03 -0.02 -0.09 -0.04 7.13 6.96 3kjkH1 TRP 80 HH2 0.16 0.04 -0.09 -0.04 7.19 7.25 3kjkH1 ASP 81 H 0.26 0.71 -0.10 -0.55 8.40 8.72 3kjkH1 ASP 81 HA 0.06 0.00 0.39 -0.75 4.63 4.33 3kjkH1 ASP 81 HB2 0.09 0.15 0.09 -0.04 2.71 2.99 3kjkH1 ASP 81 HB3 0.06 -0.06 -0.02 -0.04 2.70 2.64 3kjkH1 ALA 82 H 0.07 0.27 -0.46 -0.55 8.40 7.73 3kjkH1 ALA 82 HA -0.00 0.06 0.50 -0.75 4.34 4.15 3kjkH1 ALA 82 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 3kjkH1 TRP 83 H 0.08 0.28 -0.37 -0.55 7.97 7.40 3kjkH1 TRP 83 HA -0.13 0.08 0.66 -0.75 4.62 4.48 3kjkH1 TRP 83 HB2 -0.11 -0.03 -0.01 -0.04 3.23 3.04 3kjkH1 TRP 83 HB3 -0.30 0.07 0.14 -0.04 3.23 3.10 3kjkH1 TRP 83 HD1 -0.08 -0.00 -0.03 -0.04 7.22 7.06 3kjkH1 TRP 83 HE1 -0.07 -0.02 -0.06 -0.04 10.20 10.01 3kjkH1 TRP 83 HE3 -0.97 0.09 -0.08 -0.04 7.59 6.60 3kjkH1 TRP 83 HZ2 -0.05 -0.04 -0.07 -0.04 7.44 7.24 3kjkH1 TRP 83 HZ3 -0.63 0.03 -0.05 -0.04 7.13 6.44 3kjkH1 TRP 83 HH2 -0.06 0.01 -0.06 -0.04 7.19 7.04 3kjkH1 VAL 84 H -0.28 0.37 0.03 -0.55 8.24 7.80 3kjkH1 VAL 84 HA -0.87 -0.02 0.28 -0.75 4.13 2.77 3kjkH1 VAL 84 HB -0.33 0.03 -0.08 -0.04 2.12 1.70 3kjkH1 VAL 84 HG13 -0.95 0.02 0.01 -0.04 0.97 0.01 3kjkH1 VAL 84 HG23 -0.22 0.01 -0.04 -0.04 0.95 0.66 3kjkH1 ALA 85 H -0.46 0.17 0.01 -0.55 8.40 7.57 3kjkH1 ALA 85 HA -0.24 0.09 0.62 -0.75 4.34 4.05 3kjkH1 ALA 85 HB3 -0.23 0.03 0.02 -0.04 1.41 1.19 3kjkH1 ALA 86 H -0.13 0.18 0.13 -0.55 8.40 8.02 3kjkH1 ALA 86 HA -0.08 0.01 0.37 -0.75 4.34 3.89 3kjkH1 ALA 86 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3kjkH1 GLY 87 H -0.05 0.12 0.16 -0.55 8.43 8.12 3kjkH1 GLY 87 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.83 3kjkH1 GLY 87 HA3 -0.05 0.10 0.48 -0.51 4.01 4.03 3kjkH1 ARG 88 H -0.09 0.47 -0.63 -0.55 8.46 7.65 3kjkH1 ARG 88 HA -0.08 0.17 0.77 -0.75 4.34 4.45 3kjkH1 ARG 88 HB2 -0.15 -0.07 0.04 -0.04 1.90 1.68 3kjkH1 ARG 88 HB3 -0.15 0.09 0.20 -0.04 1.80 1.90 3kjkH1 ARG 88 HG2 -0.11 0.05 -0.08 -0.04 1.67 1.50 3kjkH1 ARG 88 HG3 -0.10 -0.02 -0.38 -0.04 1.67 1.13 3kjkH1 ARG 88 HD2 -0.11 -0.06 -0.03 -0.04 3.22 2.98 3kjkH1 ARG 88 HD3 -0.13 -0.10 0.00 -0.04 3.22 2.95 3kjkH1 THR 89 H -0.04 -0.02 -0.12 -0.55 8.28 7.55 3kjkH1 THR 89 HA -0.06 0.09 0.53 -0.75 4.39 4.20 3kjkH1 THR 89 HB 0.11 0.07 -0.01 -0.04 4.32 4.45 3kjkH1 THR 89 HG23 -0.04 -0.05 -0.08 -0.04 1.22 1.01 3kjkH1 PRO 90 HA 0.05 0.15 0.33 -0.51 4.44 4.46 3kjkH1 PRO 90 HB2 0.16 0.05 -0.38 -0.04 2.28 2.06 3kjkH1 PRO 90 HB3 0.10 0.18 -0.23 -0.04 2.02 2.02 3kjkH1 PRO 90 HG2 0.51 0.01 -0.20 -0.04 2.03 2.31 3kjkH1 PRO 90 HG3 0.33 -0.03 -0.07 -0.04 2.03 2.22 3kjkH1 PRO 90 HD2 0.26 -0.01 0.10 -0.04 3.68 3.99 3kjkH1 PRO 90 HD3 -0.01 0.16 0.23 -0.04 3.65 4.00 3kjkH1 ALA 91 H 0.06 0.51 0.27 -0.55 8.40 8.69 3kjkH1 ALA 91 HA 0.05 0.02 0.69 -0.75 4.34 4.35 3kjkH1 ALA 91 HB3 0.03 -0.01 0.19 -0.04 1.41 1.57 3kjkH1 ARG 92 H 0.02 0.19 0.24 -0.55 8.46 8.36 3kjkH1 ARG 92 HA -0.04 0.37 1.04 -0.75 4.34 4.95 3kjkH1 ARG 92 HB2 0.07 0.11 -0.18 -0.04 1.90 1.86 3kjkH1 ARG 92 HB3 -0.06 -0.07 -0.02 -0.04 1.80 1.61 3kjkH1 ARG 92 HG2 -0.36 -0.02 -0.05 -0.04 1.67 1.19 3kjkH1 ARG 92 HG3 -0.42 0.03 -0.01 -0.04 1.67 1.24 3kjkH1 ARG 92 HD2 -1.73 -0.04 -0.09 -0.04 3.22 1.33 3kjkH1 ARG 92 HD3 -0.17 0.03 -0.09 -0.04 3.22 2.95 3kjkH1 ALA 93 H -0.15 0.63 0.43 -0.55 8.40 8.77 3kjkH1 ALA 93 HA -0.08 0.09 0.52 -0.75 4.34 4.11 3kjkH1 ALA 93 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 3kjkH1 CYS 94 H -0.09 0.25 0.13 -0.55 8.50 8.24 3kjkH1 CYS 94 HA -0.18 0.35 1.11 -0.75 4.58 5.11 3kjkH1 CYS 94 HB2 -0.11 0.00 -0.05 -0.04 2.97 2.77 3kjkH1 CYS 94 HB3 0.05 -0.04 0.12 -0.04 2.97 3.05 3kjkH1 VAL 95 H -0.14 0.59 0.34 -0.55 8.24 8.48 3kjkH1 VAL 95 HA -0.05 0.15 0.89 -0.75 4.13 4.36 3kjkH1 VAL 95 HB 0.01 0.02 0.07 -0.04 2.12 2.18 3kjkH1 VAL 95 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 3kjkH1 VAL 95 HG23 0.05 0.01 -0.20 -0.04 0.95 0.77 3kjkH1 GLU 96 H 0.00 0.14 0.16 -0.55 8.60 8.36 3kjkH1 GLU 96 HA 0.05 0.25 0.95 -0.75 4.29 4.79 3kjkH1 GLU 96 HB2 -0.00 -0.07 0.03 -0.04 2.09 2.00 3kjkH1 GLU 96 HB3 0.01 -0.04 0.16 -0.04 1.99 2.07 3kjkH1 GLU 96 HG2 0.02 0.06 -0.24 -0.04 2.34 2.14 3kjkH1 GLU 96 HG3 0.03 -0.04 -0.35 -0.04 2.34 1.93 3kjkH1 ALA 97 H 0.09 0.64 0.18 -0.55 8.40 8.77 3kjkH1 ALA 97 HA 0.03 0.02 0.54 -0.75 4.34 4.18 3kjkH1 ALA 97 HB3 0.05 0.01 -0.10 -0.04 1.41 1.33 3kjkH1 ARG 98 H 0.01 0.08 0.11 -0.55 8.46 8.10 3kjkH1 ARG 98 HA 0.03 0.07 0.54 -0.75 4.34 4.23 3kjkH1 ARG 98 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 3kjkH1 ARG 98 HB3 -0.00 0.05 0.07 -0.04 1.80 1.87 3kjkH1 ARG 98 HG2 0.01 0.08 0.05 -0.04 1.67 1.77 3kjkH1 ARG 98 HG3 0.00 -0.05 0.08 -0.04 1.67 1.67 3kjkH1 ARG 98 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 3kjkH1 ARG 98 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 3kjkH1 LEU 99 H 0.05 0.17 0.12 -0.55 8.37 8.16 3kjkH1 LEU 99 HA 0.05 0.19 0.65 -0.75 4.35 4.49 3kjkH1 LEU 99 HB2 0.31 0.10 0.03 -0.04 1.64 2.04 3kjkH1 LEU 99 HB3 0.38 -0.10 0.06 -0.04 1.64 1.94 3kjkH1 LEU 99 HG 0.11 0.01 -0.24 -0.04 1.64 1.48 3kjkH1 LEU 99 HD13 0.18 0.06 -0.43 -0.04 0.93 0.70 3kjkH1 LEU 99 HD23 0.04 0.02 -0.29 -0.04 0.89 0.63 3kjkH1 ALA 100 H 0.24 0.15 0.09 -0.55 8.40 8.34 3kjkH1 ALA 100 HA -0.07 0.07 0.19 -0.75 4.34 3.78 3kjkH1 ALA 100 HB3 0.06 0.01 0.07 -0.04 1.41 1.52 3kjkH1 ARG 101 H -0.53 0.10 -0.36 -0.55 8.46 7.12 3kjkH1 ARG 101 HA -0.43 0.22 0.72 -0.75 4.34 4.10 3kjkH1 ARG 101 HB2 -2.42 -0.03 -0.00 -0.04 1.90 -0.59 3kjkH1 ARG 101 HB3 -0.76 -0.06 0.05 -0.04 1.80 0.99 3kjkH1 ARG 101 HG2 -0.52 0.21 -0.01 -0.04 1.67 1.31 3kjkH1 ARG 101 HG3 -1.21 -0.04 -0.25 -0.04 1.67 0.13 3kjkH1 ARG 101 HD2 -0.39 -0.05 0.00 -0.04 3.22 2.74 3kjkH1 ARG 101 HD3 -0.26 0.01 0.00 -0.04 3.22 2.93 3kjkH1 PRO 102 HA -0.07 0.12 0.37 -0.51 4.44 4.35 3kjkH1 PRO 102 HB2 -0.08 0.01 -0.00 -0.04 2.28 2.17 3kjkH1 PRO 102 HB3 -0.06 0.04 0.08 -0.04 2.02 2.03 3kjkH1 PRO 102 HG2 -0.10 0.03 0.07 -0.04 2.03 2.00 3kjkH1 PRO 102 HG3 -0.10 0.07 0.06 -0.04 2.03 2.02 3kjkH1 PRO 102 HD2 -0.23 0.08 0.20 -0.04 3.68 3.69 3kjkH1 PRO 102 HD3 -0.22 0.22 0.20 -0.04 3.65 3.81 3kjkH1 GLU 103 H -0.19 0.08 -0.24 -0.55 8.60 7.71 3kjkH1 GLU 103 HA 0.03 0.09 0.40 -0.75 4.29 4.06 3kjkH1 GLU 103 HB2 0.11 0.05 -0.10 -0.04 2.09 2.11 3kjkH1 GLU 103 HB3 0.08 0.02 0.08 -0.04 1.99 2.13 3kjkH1 GLU 103 HG2 0.00 0.02 -0.00 -0.04 2.34 2.31 3kjkH1 GLU 103 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.20 3kjkH1 TRP 104 H 0.04 0.28 -0.45 -0.55 7.97 7.29 3kjkH1 TRP 104 HA 0.01 0.07 0.60 -0.75 4.62 4.54 3kjkH1 TRP 104 HB2 -0.00 0.06 0.13 -0.04 3.23 3.37 3kjkH1 TRP 104 HB3 0.00 0.04 0.01 -0.04 3.23 3.24 3kjkH1 TRP 104 HD1 0.01 -0.00 -0.33 -0.04 7.22 6.85 3kjkH1 TRP 104 HE1 0.01 0.04 -0.07 -0.04 10.20 10.15 3kjkH1 TRP 104 HE3 -0.02 -0.11 0.00 -0.04 7.59 7.42 3kjkH1 TRP 104 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.39 3kjkH1 TRP 104 HZ3 -0.03 -0.03 -0.01 -0.04 7.13 7.01 3kjkH1 TRP 104 HH2 -0.00 0.01 -0.05 -0.04 7.19 7.11 3kjkH1 ARG 105 H 0.15 0.17 0.23 -0.55 8.46 8.45 3kjkH1 ARG 105 HA 0.10 0.15 0.78 -0.75 4.34 4.61 3kjkH1 ARG 105 HB2 0.06 -0.02 0.05 -0.04 1.90 1.94 3kjkH1 ARG 105 HB3 0.06 -0.10 0.16 -0.04 1.80 1.88 3kjkH1 ARG 105 HG2 0.08 0.07 -0.17 -0.04 1.67 1.60 3kjkH1 ARG 105 HG3 0.09 0.23 0.01 -0.04 1.67 1.95 3kjkH1 ARG 105 HD2 0.05 0.11 0.04 -0.04 3.22 3.38 3kjkH1 ARG 105 HD3 0.04 -0.21 -0.02 -0.04 3.22 2.99 3kjkH1 VAL 106 H 0.07 0.17 0.04 -0.55 8.24 7.97 3kjkH1 VAL 106 HA 0.06 0.38 0.93 -0.75 4.13 4.74 3kjkH1 VAL 106 HB 0.02 0.03 -0.18 -0.04 2.12 1.94 3kjkH1 VAL 106 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 3kjkH1 VAL 106 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 3kjkH1 GLU 107 H 0.08 0.67 0.33 -0.55 8.60 9.14 3kjkH1 GLU 107 HA -0.04 0.14 0.63 -0.75 4.29 4.28 3kjkH1 GLU 107 HB2 0.03 0.02 -0.06 -0.04 2.09 2.04 3kjkH1 GLU 107 HB3 0.15 -0.02 0.06 -0.04 1.99 2.15 3kjkH1 GLU 107 HG2 0.11 -0.02 -0.23 -0.04 2.34 2.16 3kjkH1 GLU 107 HG3 -0.04 0.09 0.05 -0.04 2.34 2.40 3kjkH1 ILE 108 H -0.01 0.28 0.19 -0.55 8.25 8.16 3kjkH1 ILE 108 HA -0.01 0.33 1.18 -0.75 4.18 4.93 3kjkH1 ILE 108 HB -0.02 -0.00 0.05 -0.04 1.89 1.88 3kjkH1 ILE 108 HG12 -0.08 0.05 -0.13 -0.04 1.49 1.28 3kjkH1 ILE 108 HG13 -0.04 -0.13 -0.39 -0.04 1.21 0.61 3kjkH1 ILE 108 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 3kjkH1 ILE 108 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 3kjkH1 LYS 109 H 0.01 0.73 0.35 -0.55 8.42 8.96 3kjkH1 LYS 109 HA 0.07 0.25 0.92 -0.75 4.32 4.80 3kjkH1 LYS 109 HB2 0.19 -0.06 -0.04 -0.04 1.87 1.93 3kjkH1 LYS 109 HB3 0.12 -0.08 0.16 -0.04 1.79 1.95 3kjkH1 LYS 109 HG2 0.10 0.07 -0.24 -0.04 1.46 1.35 3kjkH1 LYS 109 HG3 0.09 0.10 -0.08 -0.04 1.46 1.52 3kjkH1 LYS 109 HD2 0.12 -0.03 -0.05 -0.04 1.69 1.68 3kjkH1 LYS 109 HD3 0.18 -0.06 -0.05 -0.04 1.68 1.71 3kjkH1 LYS 109 HE2 0.12 -0.04 -0.07 -0.04 2.99 2.96 3kjkH1 LYS 109 HE3 0.13 -0.04 -0.13 -0.04 2.99 2.91 3kjkH1 ILE 110 H 0.07 0.30 0.19 -0.55 8.25 8.26 3kjkH1 ILE 110 HA 0.08 0.33 0.95 -0.75 4.18 4.79 3kjkH1 ILE 110 HB 0.08 -0.02 0.11 -0.04 1.89 2.03 3kjkH1 ILE 110 HG12 0.10 -0.04 -0.27 -0.04 1.49 1.24 3kjkH1 ILE 110 HG13 0.14 -0.02 -0.07 -0.04 1.21 1.22 3kjkH1 ILE 110 HG23 0.09 -0.01 -0.22 -0.04 0.93 0.76 3kjkH1 ILE 110 HD13 0.25 0.02 -0.08 -0.04 0.88 1.03 3kjkH1 THR 111 H 0.02 0.67 0.44 -0.55 8.28 8.85 3kjkH1 THR 111 HA -0.21 0.32 0.98 -0.75 4.39 4.72 3kjkH1 THR 111 HB -0.09 -0.13 0.24 -0.04 4.32 4.30 3kjkH1 THR 111 HG23 -0.51 0.02 0.03 -0.04 1.22 0.72 3kjkH1 ALA 112 H -0.17 0.74 0.38 -0.55 8.40 8.81 3kjkH1 ALA 112 HA -0.02 0.00 1.12 -0.75 4.34 4.69 3kjkH1 ALA 112 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 3kjkH1 VAL 113 H 0.03 0.65 0.35 -0.55 8.24 8.72 3kjkH1 VAL 113 HA -0.02 0.19 0.96 -0.75 4.13 4.51 3kjkH1 VAL 113 HB -0.00 -0.08 -0.06 -0.04 2.12 1.93 3kjkH1 VAL 113 HG13 0.08 0.03 -0.03 -0.04 0.97 1.01 3kjkH1 VAL 113 HG23 0.02 0.05 -0.00 -0.04 0.95 0.98 3kjkH1 LYS 114 H 0.00 0.72 0.29 -0.55 8.42 8.88 3kjkH1 LYS 114 HA -0.05 0.15 0.46 -0.75 4.32 4.13 3kjkH1 LYS 114 HB2 0.00 -0.07 0.18 -0.04 1.87 1.94 3kjkH1 LYS 114 HB3 -0.02 -0.14 0.13 -0.04 1.79 1.72 3kjkH1 LYS 114 HG2 -0.01 0.30 0.04 -0.04 1.46 1.75 3kjkH1 LYS 114 HG3 0.02 0.04 0.00 -0.04 1.46 1.48 3kjkH1 LYS 114 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.64 3kjkH1 LYS 114 HD3 0.03 -0.10 0.04 -0.04 1.68 1.61 3kjkH1 LYS 114 HE2 0.01 -0.05 0.09 -0.04 2.99 3.00 3kjkH1 LYS 114 HE3 0.04 0.21 -0.01 -0.04 2.99 3.20 3kjkH1 ARG 115 H -0.14 0.67 0.39 -0.55 8.46 8.82 3kjkH1 ARG 115 HA -0.24 0.09 0.54 -0.75 4.34 3.97 3kjkH1 ARG 115 HB2 -0.17 0.01 0.07 -0.04 1.90 1.77 3kjkH1 ARG 115 HB3 -0.24 -0.06 0.06 -0.04 1.80 1.52 3kjkH1 ARG 115 HG2 -1.27 -0.01 0.01 -0.04 1.67 0.35 3kjkH1 ARG 115 HG3 -0.36 0.10 0.11 -0.04 1.67 1.48 3kjkH1 ARG 115 HD2 -0.26 -0.03 -0.07 -0.04 3.22 2.82 3kjkH1 ARG 115 HD3 -0.23 -0.06 -0.20 -0.04 3.22 2.69 3kjkH1 ASP 116 H -0.05 0.13 -0.24 -0.55 8.40 7.70 3kjkH1 ASP 116 HA -0.01 0.03 0.08 -0.75 4.63 3.98 3kjkH1 ASP 116 HB2 -0.01 0.53 0.50 -0.04 2.71 3.69 3kjkH1 ASP 116 HB3 -0.00 -0.08 0.11 -0.04 2.70 2.69