============================================================================= 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 1 0.900 90.316 135.219 46.350 -99.200 -91.000 HIS 2 0.900 84.100 137.075 43.283 -99.200 -91.000 TYR 6 0.840 92.579 130.461 30.507 -99.200 -91.000 PHE 7 1.000 88.529 123.111 31.787 -99.200 -91.000 TYR 13 0.840 92.248 126.304 19.211 -99.200 -91.000 PHE 24 1.000 81.440 132.197 27.939 -99.200 -91.000 TRP 49 1.040 86.999 119.742 23.854 -99.200 -91.000 TRP6 49 1.020 88.946 119.695 25.207 -99.200 -91.000 HIS 59 0.900 73.460 120.252 33.959 -99.200 -91.000 TYR 66 0.840 78.605 130.679 13.587 -99.200 -91.000 TYR 72 0.840 67.158 124.932 9.869 -99.200 -91.000 TRP 78 1.040 69.859 120.760 18.142 -99.200 -91.000 TRP6 78 1.020 71.737 121.766 19.159 -99.200 -91.000 TRP 81 1.040 74.366 115.690 21.480 -99.200 -91.000 TRP6 81 1.020 74.382 117.985 22.087 -99.200 -91.000 TRP 102 1.040 86.291 121.732 8.642 -99.200 -91.000 TRP6 102 1.020 87.439 123.399 9.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kjjJ1 HIS -1 HA -0.03 -0.01 0.18 -0.75 4.63 4.02 3kjjJ1 HIS -1 HB2 0.04 0.01 -0.02 -0.04 3.26 3.25 3kjjJ1 HIS -1 HB3 0.02 -0.00 0.10 -0.04 3.20 3.27 3kjjJ1 HIS -1 HD2 0.05 0.01 -0.02 -0.04 6.97 6.96 3kjjJ1 HIS -1 HE1 0.03 -0.01 0.02 -0.04 7.75 7.74 3kjjJ1 HIS 0 H 0.17 0.21 0.06 -0.55 8.41 8.31 3kjjJ1 HIS 0 HA 0.03 0.07 0.36 -0.75 4.63 4.34 3kjjJ1 HIS 0 HB2 0.01 -0.01 0.14 -0.04 3.26 3.36 3kjjJ1 HIS 0 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 3kjjJ1 HIS 0 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.96 3kjjJ1 HIS 0 HE1 -0.06 -0.03 0.03 -0.04 7.75 7.65 3kjjJ1 ASP 2 HA 0.01 -0.14 0.31 -0.75 4.63 4.05 3kjjJ1 ASP 2 HB2 0.04 0.07 0.00 -0.04 2.71 2.78 3kjjJ1 ASP 2 HB3 0.02 0.00 -0.08 -0.04 2.70 2.60 3kjjJ1 ILE 3 H -0.01 0.05 0.16 -0.55 8.25 7.90 3kjjJ1 ILE 3 HA -0.10 0.35 1.02 -0.75 4.18 4.70 3kjjJ1 ILE 3 HB -0.11 -0.07 0.08 -0.04 1.89 1.75 3kjjJ1 ILE 3 HG12 -0.08 0.04 -0.08 -0.04 1.49 1.33 3kjjJ1 ILE 3 HG13 -0.03 -0.05 -0.06 -0.04 1.21 1.03 3kjjJ1 ILE 3 HG23 -0.67 -0.01 -0.14 -0.04 0.93 0.07 3kjjJ1 ILE 3 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 3kjjJ1 ARG 4 H -0.12 0.86 0.45 -0.55 8.46 9.10 3kjjJ1 ARG 4 HA -0.14 0.10 0.88 -0.75 4.34 4.43 3kjjJ1 ARG 4 HB2 -0.02 0.04 0.01 -0.04 1.90 1.88 3kjjJ1 ARG 4 HB3 0.09 -0.03 0.15 -0.04 1.80 1.98 3kjjJ1 ARG 4 HG2 -0.51 0.00 -0.11 -0.04 1.67 1.02 3kjjJ1 ARG 4 HG3 -0.59 0.03 0.01 -0.04 1.67 1.08 3kjjJ1 ARG 4 HD2 -0.10 -0.02 0.05 -0.04 3.22 3.11 3kjjJ1 ARG 4 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 3kjjJ1 TYR 5 H -0.08 0.17 0.17 -0.55 8.29 8.00 3kjjJ1 TYR 5 HA 0.01 0.24 1.01 -0.75 4.56 5.06 3kjjJ1 TYR 5 HB2 -0.11 -0.03 0.08 -0.04 3.06 2.96 3kjjJ1 TYR 5 HB3 -0.05 -0.01 0.02 -0.04 2.98 2.90 3kjjJ1 TYR 5 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 3kjjJ1 TYR 5 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.74 3kjjJ1 PHE 6 H 0.25 0.74 0.34 -0.55 8.34 9.11 3kjjJ1 PHE 6 HA 0.14 0.12 0.90 -0.75 4.62 5.03 3kjjJ1 PHE 6 HB2 0.05 -0.04 0.04 -0.04 3.15 3.16 3kjjJ1 PHE 6 HB3 0.38 -0.01 -0.01 -0.04 3.06 3.38 3kjjJ1 PHE 6 HD2 0.13 0.01 -0.28 -0.04 7.28 7.10 3kjjJ1 PHE 6 HE2 0.06 0.04 -0.14 -0.04 7.38 7.30 3kjjJ1 PHE 6 HZ 0.05 0.03 -0.10 -0.04 7.32 7.26 3kjjJ1 GLY 7 H 0.26 0.19 0.16 -0.55 8.43 8.49 3kjjJ1 GLY 7 HA2 0.21 0.08 0.35 -0.51 4.01 4.14 3kjjJ1 GLY 7 HA3 -0.22 0.04 0.47 -0.51 4.01 3.79 3kjjJ1 THR 8 H 0.02 0.04 -0.06 -0.55 8.28 7.74 3kjjJ1 THR 8 HA -0.08 0.12 0.50 -0.75 4.39 4.17 3kjjJ1 THR 8 HB -0.05 -0.03 0.05 -0.04 4.32 4.25 3kjjJ1 THR 8 HG23 -0.14 0.00 -0.20 -0.04 1.22 0.84 3kjjJ1 THR 9 H -0.28 0.71 0.43 -0.55 8.28 8.60 3kjjJ1 THR 9 HA -0.15 0.17 0.67 -0.75 4.39 4.33 3kjjJ1 THR 9 HB -0.24 0.00 0.20 -0.04 4.32 4.24 3kjjJ1 THR 9 HG23 -0.26 0.05 -0.05 -0.04 1.22 0.92 3kjjJ1 PRO 10 HA -0.09 0.09 0.37 -0.51 4.44 4.31 3kjjJ1 PRO 10 HB2 -0.05 0.03 -0.00 -0.04 2.28 2.21 3kjjJ1 PRO 10 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 3kjjJ1 PRO 10 HG2 -0.05 0.04 0.08 -0.04 2.03 2.05 3kjjJ1 PRO 10 HG3 -0.06 0.04 0.07 -0.04 2.03 2.05 3kjjJ1 PRO 10 HD2 -0.11 0.10 0.20 -0.04 3.68 3.83 3kjjJ1 PRO 10 HD3 -0.09 0.15 0.21 -0.04 3.65 3.88 3kjjJ1 ARG 11 H -0.22 -0.05 -0.54 -0.55 8.46 7.10 3kjjJ1 ARG 11 HA -0.00 0.20 0.84 -0.75 4.34 4.62 3kjjJ1 ARG 11 HB2 0.02 -0.03 -0.05 -0.04 1.90 1.80 3kjjJ1 ARG 11 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.76 3kjjJ1 ARG 11 HG2 0.30 0.02 -0.19 -0.04 1.67 1.77 3kjjJ1 ARG 11 HG3 0.10 0.01 0.05 -0.04 1.67 1.78 3kjjJ1 ARG 11 HD2 0.24 -0.00 -0.04 -0.04 3.22 3.38 3kjjJ1 ARG 11 HD3 0.14 -0.00 -0.03 -0.04 3.22 3.28 3kjjJ1 TYR 12 H -0.39 0.15 0.08 -0.55 8.29 7.57 3kjjJ1 TYR 12 HA -0.01 0.11 0.58 -0.75 4.56 4.49 3kjjJ1 TYR 12 HB2 -0.02 0.09 0.00 -0.04 3.06 3.09 3kjjJ1 TYR 12 HB3 -0.01 0.10 -0.22 -0.04 2.98 2.81 3kjjJ1 TYR 12 HD2 -0.04 0.00 -0.49 -0.04 7.15 6.58 3kjjJ1 TYR 12 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 3kjjJ1 SER 13 H 0.14 0.20 0.12 -0.55 8.46 8.38 3kjjJ1 SER 13 HA -0.02 0.23 0.80 -0.75 4.49 4.74 3kjjJ1 SER 13 HB2 0.17 0.01 -0.01 -0.04 3.95 4.09 3kjjJ1 SER 13 HB3 0.11 0.15 0.03 -0.04 3.93 4.18 3kjjJ1 GLU 14 H -0.18 0.38 0.22 -0.55 8.60 8.47 3kjjJ1 GLU 14 HA -0.25 0.01 0.49 -0.75 4.29 3.79 3kjjJ1 GLU 14 HB2 -1.72 -0.01 0.07 -0.04 2.09 0.39 3kjjJ1 GLU 14 HB3 -1.85 -0.01 0.05 -0.04 1.99 0.13 3kjjJ1 GLU 14 HG2 -0.12 0.15 0.17 -0.04 2.34 2.50 3kjjJ1 GLU 14 HG3 -0.35 -0.06 0.07 -0.04 2.34 1.96 3kjjJ1 ALA 15 H -0.16 0.49 0.03 -0.55 8.40 8.21 3kjjJ1 ALA 15 HA -0.00 0.32 0.87 -0.75 4.34 4.77 3kjjJ1 ALA 15 HB3 -0.01 -0.02 -0.10 -0.04 1.41 1.24 3kjjJ1 VAL 16 H 0.14 0.69 0.34 -0.55 8.24 8.86 3kjjJ1 VAL 16 HA 0.15 0.22 1.00 -0.75 4.13 4.74 3kjjJ1 VAL 16 HB 0.10 -0.02 0.10 -0.04 2.12 2.25 3kjjJ1 VAL 16 HG13 -0.28 -0.00 -0.09 -0.04 0.97 0.56 3kjjJ1 VAL 16 HG23 0.15 -0.01 -0.19 -0.04 0.95 0.85 3kjjJ1 GLY 17 H 0.11 0.80 0.40 -0.55 8.43 9.20 3kjjJ1 GLY 17 HA2 0.13 0.35 1.18 -0.51 4.01 5.17 3kjjJ1 GLY 17 HA3 0.19 -0.00 0.36 -0.51 4.01 4.05 3kjjJ1 ALA 18 H 0.11 0.66 0.28 -0.55 8.40 8.90 3kjjJ1 ALA 18 HA 0.03 0.31 0.76 -0.75 4.34 4.69 3kjjJ1 ALA 18 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.33 3kjjJ1 ASN 19 H 0.05 0.40 0.31 -0.55 8.53 8.73 3kjjJ1 ASN 19 HA 0.06 0.12 0.45 -0.75 4.76 4.63 3kjjJ1 ASN 19 HB2 0.06 0.08 0.02 -0.04 2.88 2.99 3kjjJ1 ASN 19 HB3 0.07 0.02 0.09 -0.04 2.79 2.92 3kjjJ1 ASN 19 HD21 0.07 -0.05 0.07 -0.04 7.03 7.08 3kjjJ1 ASN 19 HD22 0.07 -0.02 0.08 -0.04 7.74 7.83 3kjjJ1 GLY 20 H 0.05 0.09 -0.25 -0.55 8.43 7.77 3kjjJ1 GLY 20 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 3kjjJ1 GLY 20 HA3 0.02 0.09 0.41 -0.51 4.01 4.03 3kjjJ1 LEU 21 H 0.05 0.54 -0.47 -0.55 8.37 7.95 3kjjJ1 LEU 21 HA -0.05 0.20 1.03 -0.75 4.35 4.77 3kjjJ1 LEU 21 HB2 0.13 0.13 0.15 -0.04 1.64 2.01 3kjjJ1 LEU 21 HB3 -0.10 -0.04 0.03 -0.04 1.64 1.49 3kjjJ1 LEU 21 HG 0.03 0.04 0.02 -0.04 1.64 1.68 3kjjJ1 LEU 21 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 3kjjJ1 LEU 21 HD23 -0.08 0.00 0.04 -0.04 0.89 0.81 3kjjJ1 ILE 22 H -0.23 0.59 0.39 -0.55 8.25 8.45 3kjjJ1 ILE 22 HA 0.03 0.28 1.07 -0.75 4.18 4.80 3kjjJ1 ILE 22 HB -0.08 -0.14 -0.06 -0.04 1.89 1.56 3kjjJ1 ILE 22 HG12 -0.03 0.04 -0.28 -0.04 1.49 1.18 3kjjJ1 ILE 22 HG13 -0.04 -0.05 -0.65 -0.04 1.21 0.43 3kjjJ1 ILE 22 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.59 3kjjJ1 ILE 22 HD13 -0.06 0.00 -0.46 -0.04 0.88 0.33 3kjjJ1 PHE 23 H 0.22 0.77 0.38 -0.55 8.34 9.16 3kjjJ1 PHE 23 HA 0.03 0.21 1.11 -0.75 4.62 5.22 3kjjJ1 PHE 23 HB2 0.02 -0.04 0.15 -0.04 3.15 3.24 3kjjJ1 PHE 23 HB3 0.02 0.05 0.02 -0.04 3.06 3.11 3kjjJ1 PHE 23 HD2 0.02 0.05 -0.07 -0.04 7.28 7.24 3kjjJ1 PHE 23 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.28 3kjjJ1 PHE 23 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 3kjjJ1 LEU 24 H 0.08 0.69 0.34 -0.55 8.37 8.93 3kjjJ1 LEU 24 HA 0.01 0.20 1.04 -0.75 4.35 4.85 3kjjJ1 LEU 24 HB2 0.06 -0.02 0.24 -0.04 1.64 1.88 3kjjJ1 LEU 24 HB3 0.03 0.21 0.16 -0.04 1.64 1.99 3kjjJ1 LEU 24 HG 0.06 0.08 0.07 -0.04 1.64 1.81 3kjjJ1 LEU 24 HD13 0.06 -0.02 -0.23 -0.04 0.93 0.70 3kjjJ1 LEU 24 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.94 3kjjJ1 SER 25 H -0.08 0.67 0.32 -0.55 8.46 8.82 3kjjJ1 SER 25 HA -0.03 -0.02 0.63 -0.75 4.49 4.32 3kjjJ1 SER 25 HB2 -0.19 0.02 0.24 -0.04 3.95 3.99 3kjjJ1 SER 25 HB3 -0.24 0.09 0.03 -0.04 3.93 3.77 3kjjJ1 GLY 26 H -0.07 0.05 0.07 -0.55 8.43 7.93 3kjjJ1 GLY 26 HA2 -0.00 0.18 0.29 -0.51 4.01 3.98 3kjjJ1 GLY 26 HA3 -0.05 -0.04 0.15 -0.51 4.01 3.56 3kjjJ1 VAL 28 HA -0.47 0.01 0.34 -0.75 4.13 3.25 3kjjJ1 VAL 28 HB -2.20 0.01 0.03 -0.04 2.12 -0.08 3kjjJ1 VAL 28 HG13 -0.49 -0.01 -0.29 -0.04 0.97 0.13 3kjjJ1 VAL 28 HG23 -0.72 0.01 0.01 -0.04 0.95 0.20 3kjjJ1 PRO 29 HA -0.17 -0.02 0.50 -0.51 4.44 4.24 3kjjJ1 PRO 29 HB2 -0.05 0.05 0.04 -0.04 2.28 2.27 3kjjJ1 PRO 29 HB3 -0.07 0.06 0.21 -0.04 2.02 2.17 3kjjJ1 PRO 29 HG2 -0.05 -0.13 0.18 -0.04 2.03 2.00 3kjjJ1 PRO 29 HG3 -0.12 -0.00 0.14 -0.04 2.03 2.01 3kjjJ1 PRO 29 HD2 -1.16 -0.00 0.22 -0.04 3.68 2.70 3kjjJ1 PRO 29 HD3 -0.40 0.44 0.35 -0.04 3.65 4.01 3kjjJ1 GLU 30 H -0.07 0.09 0.24 -0.55 8.60 8.32 3kjjJ1 GLU 30 HA 0.03 0.17 0.79 -0.75 4.29 4.53 3kjjJ1 GLU 30 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.09 3kjjJ1 GLU 30 HB3 0.03 -0.04 0.11 -0.04 1.99 2.04 3kjjJ1 GLU 30 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 3kjjJ1 GLU 30 HG3 -0.04 0.18 -0.01 -0.04 2.34 2.43 3kjjJ1 ASN 31 H -0.01 0.13 0.14 -0.55 8.53 8.24 3kjjJ1 ASN 31 HA 0.03 0.16 0.69 -0.75 4.76 4.88 3kjjJ1 ASN 31 HB2 -0.00 -0.02 -0.01 -0.04 2.88 2.80 3kjjJ1 ASN 31 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 3kjjJ1 ASN 31 HD21 0.01 0.05 -0.11 -0.04 7.03 6.93 3kjjJ1 ASN 31 HD22 0.00 -0.05 -0.13 -0.04 7.74 7.52 3kjjJ1 GLY 32 H 0.03 0.09 0.06 -0.55 8.43 8.06 3kjjJ1 GLY 32 HA2 0.02 -0.06 0.35 -0.51 4.01 3.81 3kjjJ1 GLY 32 HA3 0.02 0.08 0.17 -0.51 4.01 3.77 3kjjJ1 GLU 33 H 0.03 -0.10 0.19 -0.55 8.60 8.17 3kjjJ1 GLU 33 HA 0.05 0.32 0.90 -0.75 4.29 4.81 3kjjJ1 GLU 33 HB2 0.03 -0.10 0.12 -0.04 2.09 2.10 3kjjJ1 GLU 33 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 3kjjJ1 GLU 33 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 3kjjJ1 GLU 33 HG3 0.04 0.14 -0.15 -0.04 2.34 2.32 3kjjJ1 THR 34 H 0.02 -0.07 0.20 -0.55 8.28 7.89 3kjjJ1 THR 34 HA 0.03 0.24 0.61 -0.75 4.39 4.51 3kjjJ1 THR 34 HB 0.02 0.03 0.20 -0.04 4.32 4.52 3kjjJ1 THR 34 HG23 0.02 0.04 0.10 -0.04 1.22 1.33 3kjjJ1 ALA 35 H 0.02 0.20 0.21 -0.55 8.40 8.29 3kjjJ1 ALA 35 HA 0.02 0.12 0.43 -0.75 4.34 4.17 3kjjJ1 ALA 35 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 3kjjJ1 ALA 36 H 0.01 0.06 -0.08 -0.55 8.40 7.85 3kjjJ1 ALA 36 HA 0.01 0.16 0.38 -0.75 4.34 4.14 3kjjJ1 ALA 36 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 3kjjJ1 GLU 37 H 0.01 -0.02 -0.25 -0.55 8.60 7.79 3kjjJ1 GLU 37 HA 0.00 0.12 0.47 -0.75 4.29 4.12 3kjjJ1 GLU 37 HB2 0.01 -0.06 0.17 -0.04 2.09 2.17 3kjjJ1 GLU 37 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 3kjjJ1 GLU 37 HG2 0.01 0.11 0.05 -0.04 2.34 2.47 3kjjJ1 GLU 37 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 3kjjJ1 GLN 38 H 0.01 0.60 -0.15 -0.55 8.47 8.37 3kjjJ1 GLN 38 HA -0.02 0.19 0.42 -0.75 4.36 4.20 3kjjJ1 GLN 38 HB2 0.01 -0.01 0.07 -0.04 2.15 2.18 3kjjJ1 GLN 38 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.02 3kjjJ1 GLN 38 HG2 0.03 0.23 -0.16 -0.04 2.40 2.47 3kjjJ1 GLN 38 HG3 0.03 0.03 -0.40 -0.04 2.39 2.01 3kjjJ1 GLN 38 HE21 0.17 0.36 0.13 -0.04 6.97 7.59 3kjjJ1 GLN 38 HE22 0.10 0.36 0.08 -0.04 7.69 8.19 3kjjJ1 THR 39 H -0.02 0.63 -0.12 -0.55 8.28 8.22 3kjjJ1 THR 39 HA -0.06 0.02 0.38 -0.75 4.39 3.98 3kjjJ1 THR 39 HB -0.01 0.02 0.09 -0.04 4.32 4.38 3kjjJ1 THR 39 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.99 3kjjJ1 ALA 40 H -0.04 0.50 -0.18 -0.55 8.40 8.13 3kjjJ1 ALA 40 HA -0.11 0.03 0.34 -0.75 4.34 3.85 3kjjJ1 ALA 40 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3kjjJ1 ASP 41 H -0.05 0.40 -0.33 -0.55 8.40 7.87 3kjjJ1 ASP 41 HA -0.05 0.01 0.39 -0.75 4.63 4.23 3kjjJ1 ASP 41 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 3kjjJ1 ASP 41 HB3 -0.05 0.17 0.22 -0.04 2.70 3.00 3kjjJ1 VAL 42 H -0.10 0.58 -0.07 -0.55 8.24 8.10 3kjjJ1 VAL 42 HA -0.09 0.11 0.41 -0.75 4.13 3.80 3kjjJ1 VAL 42 HB -0.12 0.07 0.14 -0.04 2.12 2.18 3kjjJ1 VAL 42 HG13 -0.10 -0.02 -0.06 -0.04 0.97 0.76 3kjjJ1 VAL 42 HG23 -0.14 0.07 -0.12 -0.04 0.95 0.72 3kjjJ1 LEU 43 H -0.24 0.60 -0.13 -0.55 8.37 8.06 3kjjJ1 LEU 43 HA -0.52 0.01 0.42 -0.75 4.35 3.51 3kjjJ1 LEU 43 HB2 -0.55 0.09 0.07 -0.04 1.64 1.21 3kjjJ1 LEU 43 HB3 -1.82 -0.03 0.00 -0.04 1.64 -0.25 3kjjJ1 LEU 43 HG -0.39 0.19 -0.02 -0.04 1.64 1.38 3kjjJ1 LEU 43 HD13 -0.46 -0.03 -0.21 -0.04 0.93 0.19 3kjjJ1 LEU 43 HD23 -1.10 -0.01 -0.08 -0.04 0.89 -0.34 3kjjJ1 ALA 44 H -0.13 0.56 -0.18 -0.55 8.40 8.10 3kjjJ1 ALA 44 HA 0.02 -0.01 0.49 -0.75 4.34 4.10 3kjjJ1 ALA 44 HB3 -0.03 0.03 0.11 -0.04 1.41 1.49 3kjjJ1 GLN 45 H -0.04 0.52 -0.19 -0.55 8.47 8.21 3kjjJ1 GLN 45 HA -0.00 -0.03 0.48 -0.75 4.36 4.06 3kjjJ1 GLN 45 HB2 0.02 0.22 0.21 -0.04 2.15 2.55 3kjjJ1 GLN 45 HB3 0.19 -0.03 -0.01 -0.04 2.02 2.13 3kjjJ1 GLN 45 HG2 0.06 -0.10 0.05 -0.04 2.40 2.37 3kjjJ1 GLN 45 HG3 -0.00 0.08 0.08 -0.04 2.39 2.51 3kjjJ1 GLN 45 HE21 -0.11 0.73 0.16 -0.04 6.97 7.71 3kjjJ1 GLN 45 HE22 -0.06 -0.19 -0.08 -0.04 7.69 7.32 3kjjJ1 ILE 46 H 0.00 0.47 -0.14 -0.55 8.25 8.03 3kjjJ1 ILE 46 HA 0.19 0.03 0.40 -0.75 4.18 4.04 3kjjJ1 ILE 46 HB -0.05 0.06 0.16 -0.04 1.89 2.02 3kjjJ1 ILE 46 HG12 0.08 -0.01 0.00 -0.04 1.49 1.52 3kjjJ1 ILE 46 HG13 0.02 0.11 0.04 -0.04 1.21 1.34 3kjjJ1 ILE 46 HG23 0.24 -0.02 -0.16 -0.04 0.93 0.95 3kjjJ1 ILE 46 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 3kjjJ1 ASP 47 H 0.15 0.66 -0.09 -0.55 8.40 8.57 3kjjJ1 ASP 47 HA 0.16 -0.07 0.43 -0.75 4.63 4.39 3kjjJ1 ASP 47 HB2 0.10 0.19 0.19 -0.04 2.71 3.15 3kjjJ1 ASP 47 HB3 0.08 -0.05 0.01 -0.04 2.70 2.69 3kjjJ1 ARG 48 H -0.04 0.48 -0.23 -0.55 8.46 8.12 3kjjJ1 ARG 48 HA -0.17 -0.01 0.40 -0.75 4.34 3.81 3kjjJ1 ARG 48 HB2 -0.34 0.16 0.20 -0.04 1.90 1.88 3kjjJ1 ARG 48 HB3 -0.58 -0.07 0.02 -0.04 1.80 1.13 3kjjJ1 ARG 48 HG2 -0.16 -0.07 0.04 -0.04 1.67 1.44 3kjjJ1 ARG 48 HG3 -0.11 0.21 0.09 -0.04 1.67 1.82 3kjjJ1 ARG 48 HD2 -0.25 -0.03 0.01 -0.04 3.22 2.90 3kjjJ1 ARG 48 HD3 -0.12 -0.05 -0.01 -0.04 3.22 3.00 3kjjJ1 TRP 49 H 0.01 0.59 -0.08 -0.55 7.97 7.94 3kjjJ1 TRP 49 HA -0.03 -0.01 0.39 -0.75 4.62 4.21 3kjjJ1 TRP 49 HB2 0.01 0.11 0.09 -0.04 3.23 3.40 3kjjJ1 TRP 49 HB3 -0.01 -0.03 -0.08 -0.04 3.23 3.07 3kjjJ1 TRP 49 HD1 0.01 0.12 -0.04 -0.04 7.22 7.26 3kjjJ1 TRP 49 HE1 0.04 -0.00 -0.01 -0.04 10.20 10.19 3kjjJ1 TRP 49 HE3 0.01 0.00 -0.05 -0.04 7.59 7.51 3kjjJ1 TRP 49 HZ2 0.08 0.01 0.00 -0.04 7.44 7.49 3kjjJ1 TRP 49 HZ3 0.19 -0.07 -0.08 -0.04 7.13 7.14 3kjjJ1 TRP 49 HH2 0.10 -0.06 0.01 -0.04 7.19 7.20 3kjjJ1 LEU 50 H 0.15 0.74 -0.08 -0.55 8.37 8.63 3kjjJ1 LEU 50 HA 0.03 0.01 0.31 -0.75 4.35 3.94 3kjjJ1 LEU 50 HB2 0.07 0.10 -0.03 -0.04 1.64 1.74 3kjjJ1 LEU 50 HB3 0.03 -0.12 -0.54 -0.04 1.64 0.97 3kjjJ1 LEU 50 HG 0.14 0.15 -0.08 -0.04 1.64 1.81 3kjjJ1 LEU 50 HD13 0.15 -0.02 -0.40 -0.04 0.93 0.62 3kjjJ1 LEU 50 HD23 0.05 -0.01 -0.20 -0.04 0.89 0.69 3kjjJ1 ALA 51 H -0.02 0.49 -0.29 -0.55 8.40 8.03 3kjjJ1 ALA 51 HA -0.04 0.20 0.44 -0.75 4.34 4.19 3kjjJ1 ALA 51 HB3 -0.05 0.00 0.11 -0.04 1.41 1.43 3kjjJ1 GLU 52 H -0.07 0.44 -0.10 -0.55 8.60 8.33 3kjjJ1 GLU 52 HA -0.00 0.01 0.48 -0.75 4.29 4.02 3kjjJ1 GLU 52 HB2 0.08 0.13 0.10 -0.04 2.09 2.37 3kjjJ1 GLU 52 HB3 0.18 -0.07 0.00 -0.04 1.99 2.07 3kjjJ1 GLU 52 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.25 3kjjJ1 GLU 52 HG3 -0.27 0.21 0.06 -0.04 2.34 2.30 3kjjJ1 CYS 53 H -0.16 0.36 -0.51 -0.55 8.50 7.64 3kjjJ1 CYS 53 HA -0.56 0.05 0.45 -0.75 4.58 3.77 3kjjJ1 CYS 53 HB2 -0.17 0.11 -0.02 -0.04 2.97 2.86 3kjjJ1 CYS 53 HB3 -0.24 -0.06 -0.03 -0.04 2.97 2.59 3kjjJ1 GLY 54 H -0.07 0.42 -0.53 -0.55 8.43 7.71 3kjjJ1 GLY 54 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 3kjjJ1 GLY 54 HA3 -0.04 0.02 0.56 -0.51 4.01 4.04 3kjjJ1 SER 55 H -0.07 0.66 0.03 -0.55 8.46 8.54 3kjjJ1 SER 55 HA -0.14 0.10 0.76 -0.75 4.49 4.46 3kjjJ1 SER 55 HB2 -0.06 0.07 -0.30 -0.04 3.95 3.62 3kjjJ1 SER 55 HB3 -0.04 -0.02 -0.13 -0.04 3.93 3.70 3kjjJ1 ASP 56 H 0.02 0.32 0.13 -0.55 8.40 8.32 3kjjJ1 ASP 56 HA 0.00 0.14 0.38 -0.75 4.63 4.40 3kjjJ1 ASP 56 HB2 -0.05 -0.12 0.14 -0.04 2.71 2.64 3kjjJ1 ASP 56 HB3 -0.02 0.22 -0.08 -0.04 2.70 2.77 3kjjJ1 LYS 57 H -0.13 0.21 0.12 -0.55 8.42 8.05 3kjjJ1 LYS 57 HA -0.15 0.10 0.32 -0.75 4.32 3.84 3kjjJ1 LYS 57 HB2 -1.37 0.05 0.05 -0.04 1.87 0.56 3kjjJ1 LYS 57 HB3 -0.69 0.01 0.07 -0.04 1.79 1.14 3kjjJ1 LYS 57 HG2 -0.37 -0.09 0.10 -0.04 1.46 1.06 3kjjJ1 LYS 57 HG3 -0.54 0.01 -0.07 -0.04 1.46 0.82 3kjjJ1 LYS 57 HD2 -1.87 0.15 -0.05 -0.04 1.69 -0.12 3kjjJ1 LYS 57 HD3 -0.81 -0.07 0.01 -0.04 1.68 0.77 3kjjJ1 LYS 57 HE2 -0.35 -0.11 0.00 -0.04 2.99 2.50 3kjjJ1 LYS 57 HE3 -0.51 0.03 -0.05 -0.04 2.99 2.41 3kjjJ1 ALA 58 H -0.14 0.03 -0.28 -0.55 8.40 7.46 3kjjJ1 ALA 58 HA -0.24 0.25 0.65 -0.75 4.34 4.24 3kjjJ1 ALA 58 HB3 -0.19 -0.00 0.06 -0.04 1.41 1.24 3kjjJ1 HIS 59 H 0.00 0.37 -0.47 -0.55 8.41 7.77 3kjjJ1 HIS 59 HA -0.05 0.23 0.76 -0.75 4.63 4.82 3kjjJ1 HIS 59 HB2 -0.05 -0.14 0.14 -0.04 3.26 3.17 3kjjJ1 HIS 59 HB3 -0.04 0.07 0.25 -0.04 3.20 3.44 3kjjJ1 HIS 59 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.88 3kjjJ1 HIS 59 HE1 -0.05 -0.04 -0.09 -0.04 7.75 7.53 3kjjJ1 VAL 60 H -0.04 0.30 -0.10 -0.55 8.24 7.85 3kjjJ1 VAL 60 HA 0.04 0.01 0.85 -0.75 4.13 4.27 3kjjJ1 VAL 60 HB 0.04 0.12 0.14 -0.04 2.12 2.38 3kjjJ1 VAL 60 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.94 3kjjJ1 VAL 60 HG23 0.11 -0.03 -0.02 -0.04 0.95 0.97 3kjjJ1 LEU 61 H 0.01 0.46 0.51 -0.55 8.37 8.80 3kjjJ1 LEU 61 HA 0.01 0.13 0.70 -0.75 4.35 4.44 3kjjJ1 LEU 61 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 3kjjJ1 LEU 61 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3kjjJ1 LEU 61 HG -0.02 -0.02 -0.10 -0.04 1.64 1.46 3kjjJ1 LEU 61 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 3kjjJ1 LEU 61 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 3kjjJ1 ASP 62 H 0.05 0.50 0.32 -0.55 8.40 8.72 3kjjJ1 ASP 62 HA 0.07 0.24 0.96 -0.75 4.63 5.15 3kjjJ1 ASP 62 HB2 0.02 -0.01 -0.29 -0.04 2.71 2.39 3kjjJ1 ASP 62 HB3 0.02 -0.08 0.06 -0.04 2.70 2.66 3kjjJ1 ALA 63 H 0.08 0.52 0.20 -0.55 8.40 8.65 3kjjJ1 ALA 63 HA 0.10 0.28 0.96 -0.75 4.34 4.92 3kjjJ1 ALA 63 HB3 0.28 0.00 -0.01 -0.04 1.41 1.65 3kjjJ1 VAL 64 H -0.00 0.76 0.33 -0.55 8.24 8.77 3kjjJ1 VAL 64 HA -0.19 0.19 1.14 -0.75 4.13 4.52 3kjjJ1 VAL 64 HB -0.05 -0.01 0.14 -0.04 2.12 2.16 3kjjJ1 VAL 64 HG13 -0.60 -0.01 -0.22 -0.04 0.97 0.09 3kjjJ1 VAL 64 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.76 3kjjJ1 ILE 65 H -0.32 0.63 0.34 -0.55 8.25 8.35 3kjjJ1 ILE 65 HA -0.16 0.19 0.93 -0.75 4.18 4.39 3kjjJ1 ILE 65 HB -0.26 -0.00 0.26 -0.04 1.89 1.85 3kjjJ1 ILE 65 HG12 -0.31 -0.02 -0.13 -0.04 1.49 0.99 3kjjJ1 ILE 65 HG13 -0.36 -0.03 -0.28 -0.04 1.21 0.50 3kjjJ1 ILE 65 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.58 3kjjJ1 ILE 65 HD13 -0.97 -0.00 -0.07 -0.04 0.88 -0.21 3kjjJ1 TYR 66 H 0.06 0.81 0.44 -0.55 8.29 9.05 3kjjJ1 TYR 66 HA -0.01 0.27 1.00 -0.75 4.56 5.06 3kjjJ1 TYR 66 HB2 0.00 -0.05 0.12 -0.04 3.06 3.09 3kjjJ1 TYR 66 HB3 0.01 0.06 -0.07 -0.04 2.98 2.94 3kjjJ1 TYR 66 HD2 -0.01 0.06 -0.14 -0.04 7.15 7.02 3kjjJ1 TYR 66 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.68 3kjjJ1 LEU 67 H 0.09 0.60 0.39 -0.55 8.37 8.90 3kjjJ1 LEU 67 HA 0.07 0.33 1.12 -0.75 4.35 5.12 3kjjJ1 LEU 67 HB2 0.05 -0.07 0.02 -0.04 1.64 1.60 3kjjJ1 LEU 67 HB3 0.05 0.01 0.12 -0.04 1.64 1.78 3kjjJ1 LEU 67 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 3kjjJ1 LEU 67 HD13 0.11 -0.01 -0.19 -0.04 0.93 0.81 3kjjJ1 LEU 67 HD23 0.01 0.02 -0.06 -0.04 0.89 0.83 3kjjJ1 ARG 68 H 0.08 0.46 0.18 -0.55 8.46 8.63 3kjjJ1 ARG 68 HA 0.06 0.14 0.40 -0.75 4.34 4.18 3kjjJ1 ARG 68 HB2 0.09 0.16 0.22 -0.04 1.90 2.33 3kjjJ1 ARG 68 HB3 0.07 -0.07 0.22 -0.04 1.80 1.98 3kjjJ1 ARG 68 HG2 0.03 -0.07 -0.10 -0.04 1.67 1.49 3kjjJ1 ARG 68 HG3 0.04 -0.08 0.10 -0.04 1.67 1.68 3kjjJ1 ARG 68 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 3kjjJ1 ARG 68 HD3 0.06 0.29 -0.01 -0.04 3.22 3.51 3kjjJ1 ASP 69 H 0.05 0.18 -0.12 -0.55 8.40 7.96 3kjjJ1 ASP 69 HA 0.02 0.24 0.64 -0.75 4.63 4.78 3kjjJ1 ASP 69 HB2 0.03 0.07 -0.22 -0.04 2.71 2.54 3kjjJ1 ASP 69 HB3 0.03 -0.08 -0.04 -0.04 2.70 2.58 3kjjJ1 GLY 71 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 3kjjJ1 GLY 71 HA3 0.03 0.02 0.18 -0.51 4.01 3.73 3kjjJ1 ASP 72 H 0.05 0.63 0.77 -0.55 8.40 9.30 3kjjJ1 ASP 72 HA 0.04 0.03 0.78 -0.75 4.63 4.74 3kjjJ1 ASP 72 HB2 0.05 0.27 0.23 -0.04 2.71 3.21 3kjjJ1 ASP 72 HB3 0.03 -0.11 0.22 -0.04 2.70 2.81 3kjjJ1 TYR 73 H 0.16 0.14 -0.37 -0.55 8.29 7.66 3kjjJ1 TYR 73 HA -0.03 0.10 0.26 -0.75 4.56 4.13 3kjjJ1 TYR 73 HB2 -0.02 0.03 -0.00 -0.04 3.06 3.02 3kjjJ1 TYR 73 HB3 -0.02 -0.08 0.05 -0.04 2.98 2.90 3kjjJ1 TYR 73 HD2 -0.04 -0.03 -0.07 -0.04 7.15 6.97 3kjjJ1 TYR 73 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.68 3kjjJ1 ALA 74 H 0.10 0.10 -0.09 -0.55 8.40 7.96 3kjjJ1 ALA 74 HA -0.11 0.09 0.38 -0.75 4.34 3.95 3kjjJ1 ALA 74 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 3kjjJ1 GLU 75 H 0.01 0.09 -0.32 -0.55 8.60 7.83 3kjjJ1 GLU 75 HA 0.00 0.04 0.27 -0.75 4.29 3.85 3kjjJ1 GLU 75 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 3kjjJ1 GLU 75 HB3 0.01 0.13 0.13 -0.04 1.99 2.22 3kjjJ1 GLU 75 HG2 0.01 -0.10 0.11 -0.04 2.34 2.33 3kjjJ1 GLU 75 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 3kjjJ1 ASN 77 HA -0.02 -0.10 0.32 -0.75 4.76 4.21 3kjjJ1 ASN 77 HB2 -0.20 0.05 0.10 -0.04 2.88 2.79 3kjjJ1 ASN 77 HB3 -0.10 -0.06 -0.04 -0.04 2.79 2.55 3kjjJ1 ASN 77 HD21 -1.65 -0.03 -0.08 -0.04 7.03 5.23 3kjjJ1 ASN 77 HD22 -0.61 -0.06 -0.13 -0.04 7.74 6.90 3kjjJ1 GLY 78 H -0.00 0.57 -0.82 -0.55 8.43 7.63 3kjjJ1 GLY 78 HA2 0.04 0.00 0.38 -0.51 4.01 3.92 3kjjJ1 GLY 78 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 3kjjJ1 VAL 79 H 0.06 0.33 0.11 -0.55 8.24 8.18 3kjjJ1 VAL 79 HA 0.06 0.10 0.52 -0.75 4.13 4.06 3kjjJ1 VAL 79 HB 0.04 -0.00 0.02 -0.04 2.12 2.13 3kjjJ1 VAL 79 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 3kjjJ1 VAL 79 HG23 0.02 0.06 0.09 -0.04 0.95 1.08 3kjjJ1 TRP 80 H 0.25 0.12 -0.19 -0.55 7.97 7.59 3kjjJ1 TRP 80 HA 0.08 0.04 0.39 -0.75 4.62 4.37 3kjjJ1 TRP 80 HB2 -0.05 -0.02 0.04 -0.04 3.23 3.15 3kjjJ1 TRP 80 HB3 -0.03 0.09 0.12 -0.04 3.23 3.38 3kjjJ1 TRP 80 HD1 0.02 0.03 -0.21 -0.04 7.22 7.02 3kjjJ1 TRP 80 HE1 0.06 0.03 -0.09 -0.04 10.20 10.16 3kjjJ1 TRP 80 HE3 -0.14 -0.04 -0.06 -0.04 7.59 7.31 3kjjJ1 TRP 80 HZ2 0.11 0.10 -0.07 -0.04 7.44 7.53 3kjjJ1 TRP 80 HZ3 -0.08 -0.02 -0.09 -0.04 7.13 6.90 3kjjJ1 TRP 80 HH2 0.15 0.02 -0.07 -0.04 7.19 7.25 3kjjJ1 ASP 81 H 0.26 0.85 -0.06 -0.55 8.40 8.90 3kjjJ1 ASP 81 HA 0.12 -0.00 0.29 -0.75 4.63 4.28 3kjjJ1 ASP 81 HB2 0.09 0.06 0.10 -0.04 2.71 2.91 3kjjJ1 ASP 81 HB3 0.07 -0.05 -0.01 -0.04 2.70 2.66 3kjjJ1 ALA 82 H 0.07 0.30 -0.34 -0.55 8.40 7.89 3kjjJ1 ALA 82 HA 0.01 0.03 0.41 -0.75 4.34 4.03 3kjjJ1 ALA 82 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3kjjJ1 TRP 83 H 0.11 0.30 -0.46 -0.55 7.97 7.37 3kjjJ1 TRP 83 HA -0.14 0.05 0.63 -0.75 4.62 4.40 3kjjJ1 TRP 83 HB2 -0.12 -0.04 0.02 -0.04 3.23 3.05 3kjjJ1 TRP 83 HB3 -0.29 0.06 0.16 -0.04 3.23 3.12 3kjjJ1 TRP 83 HD1 -0.09 -0.02 -0.03 -0.04 7.22 7.04 3kjjJ1 TRP 83 HE1 -0.08 -0.01 -0.06 -0.04 10.20 10.01 3kjjJ1 TRP 83 HE3 -1.02 0.09 -0.07 -0.04 7.59 6.55 3kjjJ1 TRP 83 HZ2 -0.07 -0.04 -0.06 -0.04 7.44 7.22 3kjjJ1 TRP 83 HZ3 -0.85 0.03 -0.04 -0.04 7.13 6.22 3kjjJ1 TRP 83 HH2 -0.11 0.01 -0.05 -0.04 7.19 6.99 3kjjJ1 VAL 84 H -0.24 0.44 0.06 -0.55 8.24 7.95 3kjjJ1 VAL 84 HA -0.85 -0.02 0.30 -0.75 4.13 2.81 3kjjJ1 VAL 84 HB -0.29 0.01 -0.01 -0.04 2.12 1.78 3kjjJ1 VAL 84 HG13 -0.84 0.01 0.02 -0.04 0.97 0.13 3kjjJ1 VAL 84 HG23 -0.16 0.02 -0.07 -0.04 0.95 0.69 3kjjJ1 ALA 85 H -0.41 0.18 0.03 -0.55 8.40 7.65 3kjjJ1 ALA 85 HA -0.24 0.12 0.65 -0.75 4.34 4.13 3kjjJ1 ALA 85 HB3 -0.25 0.02 0.00 -0.04 1.41 1.14 3kjjJ1 ALA 86 H -0.12 0.15 0.13 -0.55 8.40 8.00 3kjjJ1 ALA 86 HA -0.07 0.02 0.37 -0.75 4.34 3.90 3kjjJ1 ALA 86 HB3 -0.06 0.02 0.09 -0.04 1.41 1.41 3kjjJ1 GLY 87 H -0.05 0.12 0.16 -0.55 8.43 8.12 3kjjJ1 GLY 87 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.82 3kjjJ1 GLY 87 HA3 -0.05 0.10 0.54 -0.51 4.01 4.09 3kjjJ1 ARG 88 H -0.09 0.38 -0.41 -0.55 8.46 7.79 3kjjJ1 ARG 88 HA -0.08 0.18 0.78 -0.75 4.34 4.46 3kjjJ1 ARG 88 HB2 -0.16 -0.06 -0.07 -0.04 1.90 1.56 3kjjJ1 ARG 88 HB3 -0.18 0.10 0.17 -0.04 1.80 1.84 3kjjJ1 ARG 88 HG2 -0.11 0.08 -0.21 -0.04 1.67 1.39 3kjjJ1 ARG 88 HG3 -0.11 0.03 -0.33 -0.04 1.67 1.21 3kjjJ1 ARG 88 HD2 -0.14 -0.07 -0.03 -0.04 3.22 2.94 3kjjJ1 ARG 88 HD3 -0.18 -0.10 -0.00 -0.04 3.22 2.89 3kjjJ1 THR 89 H -0.04 -0.03 -0.07 -0.55 8.28 7.60 3kjjJ1 THR 89 HA -0.05 0.09 0.55 -0.75 4.39 4.22 3kjjJ1 THR 89 HB 0.13 0.08 0.03 -0.04 4.32 4.51 3kjjJ1 THR 89 HG23 -0.02 -0.04 -0.06 -0.04 1.22 1.05 3kjjJ1 PRO 90 HA 0.06 0.19 0.49 -0.51 4.44 4.67 3kjjJ1 PRO 90 HB2 0.17 0.04 -0.32 -0.04 2.28 2.13 3kjjJ1 PRO 90 HB3 0.10 0.13 -0.33 -0.04 2.02 1.88 3kjjJ1 PRO 90 HG2 0.55 0.01 -0.11 -0.04 2.03 2.44 3kjjJ1 PRO 90 HG3 0.31 -0.04 -0.05 -0.04 2.03 2.22 3kjjJ1 PRO 90 HD2 0.26 -0.02 0.15 -0.04 3.68 4.03 3kjjJ1 PRO 90 HD3 -0.00 0.18 0.24 -0.04 3.65 4.02 3kjjJ1 ALA 91 H 0.06 0.57 0.30 -0.55 8.40 8.79 3kjjJ1 ALA 91 HA 0.05 0.04 0.68 -0.75 4.34 4.36 3kjjJ1 ALA 91 HB3 0.03 -0.02 0.17 -0.04 1.41 1.55 3kjjJ1 ARG 92 H 0.02 0.23 0.22 -0.55 8.46 8.37 3kjjJ1 ARG 92 HA -0.04 0.33 1.01 -0.75 4.34 4.89 3kjjJ1 ARG 92 HB2 0.06 0.12 -0.32 -0.04 1.90 1.72 3kjjJ1 ARG 92 HB3 -0.08 -0.08 -0.04 -0.04 1.80 1.56 3kjjJ1 ARG 92 HG2 -0.38 0.04 0.03 -0.04 1.67 1.31 3kjjJ1 ARG 92 HG3 -0.36 0.03 0.02 -0.04 1.67 1.32 3kjjJ1 ARG 92 HD2 -1.88 -0.04 -0.07 -0.04 3.22 1.19 3kjjJ1 ARG 92 HD3 -0.24 0.02 -0.09 -0.04 3.22 2.87 3kjjJ1 ALA 93 H -0.14 0.60 0.45 -0.55 8.40 8.76 3kjjJ1 ALA 93 HA -0.08 0.11 0.46 -0.75 4.34 4.08 3kjjJ1 ALA 93 HB3 -0.09 0.00 0.08 -0.04 1.41 1.37 3kjjJ1 CYS 94 H -0.09 0.25 0.14 -0.55 8.50 8.25 3kjjJ1 CYS 94 HA -0.19 0.38 0.99 -0.75 4.58 5.01 3kjjJ1 CYS 94 HB2 -0.11 0.03 -0.11 -0.04 2.97 2.74 3kjjJ1 CYS 94 HB3 0.06 -0.05 0.07 -0.04 2.97 3.00 3kjjJ1 VAL 95 H -0.16 0.62 0.37 -0.55 8.24 8.52 3kjjJ1 VAL 95 HA -0.06 0.14 0.87 -0.75 4.13 4.33 3kjjJ1 VAL 95 HB 0.00 0.04 0.10 -0.04 2.12 2.22 3kjjJ1 VAL 95 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.70 3kjjJ1 VAL 95 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 3kjjJ1 GLU 96 H -0.01 0.12 0.16 -0.55 8.60 8.33 3kjjJ1 GLU 96 HA 0.05 0.28 0.88 -0.75 4.29 4.73 3kjjJ1 GLU 96 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.04 3kjjJ1 GLU 96 HB3 0.01 -0.04 0.15 -0.04 1.99 2.06 3kjjJ1 GLU 96 HG2 0.03 -0.01 -0.22 -0.04 2.34 2.09 3kjjJ1 GLU 96 HG3 0.03 0.09 -0.26 -0.04 2.34 2.15 3kjjJ1 ALA 97 H 0.09 0.67 0.17 -0.55 8.40 8.79 3kjjJ1 ALA 97 HA 0.05 0.02 0.37 -0.75 4.34 4.02 3kjjJ1 ALA 97 HB3 0.09 0.02 -0.10 -0.04 1.41 1.39 3kjjJ1 ARG 98 H 0.02 0.09 0.08 -0.55 8.46 8.09 3kjjJ1 ARG 98 HA 0.03 0.05 0.61 -0.75 4.34 4.28 3kjjJ1 ARG 98 HB2 0.00 -0.01 0.11 -0.04 1.90 1.97 3kjjJ1 ARG 98 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 3kjjJ1 ARG 98 HG2 -0.02 0.03 -0.23 -0.04 1.67 1.41 3kjjJ1 ARG 98 HG3 -0.01 0.06 -0.04 -0.04 1.67 1.64 3kjjJ1 ARG 98 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 3kjjJ1 ARG 98 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3kjjJ1 LEU 99 H 0.06 0.15 0.12 -0.55 8.37 8.16 3kjjJ1 LEU 99 HA 0.07 0.14 0.53 -0.75 4.35 4.33 3kjjJ1 LEU 99 HB2 0.33 0.10 0.03 -0.04 1.64 2.05 3kjjJ1 LEU 99 HB3 0.41 -0.08 0.06 -0.04 1.64 1.98 3kjjJ1 LEU 99 HG 0.13 0.05 -0.10 -0.04 1.64 1.68 3kjjJ1 LEU 99 HD13 0.19 0.06 -0.45 -0.04 0.93 0.69 3kjjJ1 LEU 99 HD23 0.07 -0.00 -0.32 -0.04 0.89 0.60 3kjjJ1 ALA 100 H 0.25 0.13 0.09 -0.55 8.40 8.32 3kjjJ1 ALA 100 HA -0.07 0.09 0.29 -0.75 4.34 3.90 3kjjJ1 ALA 100 HB3 0.08 0.01 0.07 -0.04 1.41 1.52 3kjjJ1 ARG 101 H -0.69 0.08 -0.23 -0.55 8.46 7.07 3kjjJ1 ARG 101 HA -0.48 0.26 0.87 -0.75 4.34 4.24 3kjjJ1 ARG 101 HB2 -2.74 -0.03 0.04 -0.04 1.90 -0.88 3kjjJ1 ARG 101 HB3 -0.86 -0.06 0.04 -0.04 1.80 0.88 3kjjJ1 ARG 101 HG2 -1.14 -0.04 -0.39 -0.04 1.67 0.06 3kjjJ1 ARG 101 HG3 -1.30 0.04 -0.06 -0.04 1.67 0.31 3kjjJ1 ARG 101 HD2 -0.38 0.06 0.08 -0.04 3.22 2.94 3kjjJ1 ARG 101 HD3 -0.29 0.01 -0.03 -0.04 3.22 2.87 3kjjJ1 PRO 102 HA -0.08 0.14 0.37 -0.51 4.44 4.36 3kjjJ1 PRO 102 HB2 -0.08 0.01 -0.02 -0.04 2.28 2.15 3kjjJ1 PRO 102 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3kjjJ1 PRO 102 HG2 -0.10 0.03 0.07 -0.04 2.03 1.99 3kjjJ1 PRO 102 HG3 -0.10 0.08 0.06 -0.04 2.03 2.02 3kjjJ1 PRO 102 HD2 -0.23 0.05 0.19 -0.04 3.68 3.65 3kjjJ1 PRO 102 HD3 -0.23 0.23 0.22 -0.04 3.65 3.83 3kjjJ1 GLU 103 H -0.22 0.07 -0.25 -0.55 8.60 7.65 3kjjJ1 GLU 103 HA 0.01 0.09 0.39 -0.75 4.29 4.03 3kjjJ1 GLU 103 HB2 0.06 0.06 -0.09 -0.04 2.09 2.08 3kjjJ1 GLU 103 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 3kjjJ1 GLU 103 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 3kjjJ1 GLU 103 HG3 -0.07 -0.04 -0.01 -0.04 2.34 2.19 3kjjJ1 TRP 104 H -0.00 0.27 -0.46 -0.55 7.97 7.23 3kjjJ1 TRP 104 HA 0.00 0.07 0.58 -0.75 4.62 4.52 3kjjJ1 TRP 104 HB2 -0.00 0.06 0.11 -0.04 3.23 3.36 3kjjJ1 TRP 104 HB3 0.00 0.04 0.02 -0.04 3.23 3.25 3kjjJ1 TRP 104 HD1 0.00 0.01 -0.22 -0.04 7.22 6.98 3kjjJ1 TRP 104 HE1 0.01 0.06 -0.04 -0.04 10.20 10.19 3kjjJ1 TRP 104 HE3 -0.02 -0.07 0.02 -0.04 7.59 7.47 3kjjJ1 TRP 104 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.39 3kjjJ1 TRP 104 HZ3 -0.04 -0.05 0.00 -0.04 7.13 7.01 3kjjJ1 TRP 104 HH2 -0.02 0.03 -0.05 -0.04 7.19 7.11 3kjjJ1 ARG 105 H 0.15 0.15 0.24 -0.55 8.46 8.45 3kjjJ1 ARG 105 HA 0.10 0.14 0.78 -0.75 4.34 4.61 3kjjJ1 ARG 105 HB2 0.06 0.00 0.07 -0.04 1.90 1.99 3kjjJ1 ARG 105 HB3 0.05 -0.09 0.12 -0.04 1.80 1.84 3kjjJ1 ARG 105 HG2 0.06 0.01 -0.02 -0.04 1.67 1.67 3kjjJ1 ARG 105 HG3 0.08 0.22 -0.02 -0.04 1.67 1.92 3kjjJ1 ARG 105 HD2 0.04 -0.02 -0.18 -0.04 3.22 3.02 3kjjJ1 ARG 105 HD3 0.04 -0.13 0.05 -0.04 3.22 3.14 3kjjJ1 VAL 106 H 0.07 0.17 0.11 -0.55 8.24 8.04 3kjjJ1 VAL 106 HA 0.05 0.40 1.00 -0.75 4.13 4.83 3kjjJ1 VAL 106 HB 0.01 -0.00 -0.19 -0.04 2.12 1.89 3kjjJ1 VAL 106 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.71 3kjjJ1 VAL 106 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 3kjjJ1 GLU 107 H 0.07 0.63 0.35 -0.55 8.60 9.10 3kjjJ1 GLU 107 HA -0.07 0.14 0.60 -0.75 4.29 4.20 3kjjJ1 GLU 107 HB2 -0.02 0.03 -0.03 -0.04 2.09 2.04 3kjjJ1 GLU 107 HB3 0.11 -0.03 0.06 -0.04 1.99 2.09 3kjjJ1 GLU 107 HG2 0.08 -0.02 -0.24 -0.04 2.34 2.11 3kjjJ1 GLU 107 HG3 -0.08 0.08 0.02 -0.04 2.34 2.32 3kjjJ1 ILE 108 H -0.03 0.27 0.19 -0.55 8.25 8.14 3kjjJ1 ILE 108 HA 0.01 0.32 1.18 -0.75 4.18 4.94 3kjjJ1 ILE 108 HB -0.01 0.00 0.03 -0.04 1.89 1.87 3kjjJ1 ILE 108 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 3kjjJ1 ILE 108 HG13 -0.03 -0.14 -0.38 -0.04 1.21 0.61 3kjjJ1 ILE 108 HG23 0.09 0.00 -0.22 -0.04 0.93 0.76 3kjjJ1 ILE 108 HD13 0.04 0.00 -0.11 -0.04 0.88 0.76 3kjjJ1 LYS 109 H 0.05 0.77 0.36 -0.55 8.42 9.03 3kjjJ1 LYS 109 HA 0.06 0.23 0.79 -0.75 4.32 4.65 3kjjJ1 LYS 109 HB2 0.16 -0.05 -0.04 -0.04 1.87 1.89 3kjjJ1 LYS 109 HB3 0.16 -0.01 0.17 -0.04 1.79 2.07 3kjjJ1 LYS 109 HG2 0.14 -0.07 -0.09 -0.04 1.46 1.40 3kjjJ1 LYS 109 HG3 0.11 0.06 -0.37 -0.04 1.46 1.22 3kjjJ1 LYS 109 HD2 0.09 0.40 -0.03 -0.04 1.69 2.10 3kjjJ1 LYS 109 HD3 0.08 -0.13 -0.06 -0.04 1.68 1.53 3kjjJ1 LYS 109 HE2 0.11 -0.07 -0.06 -0.04 2.99 2.93 3kjjJ1 LYS 109 HE3 0.15 0.04 -0.06 -0.04 2.99 3.07 3kjjJ1 ILE 110 H 0.07 0.31 0.16 -0.55 8.25 8.24 3kjjJ1 ILE 110 HA 0.09 0.28 0.92 -0.75 4.18 4.72 3kjjJ1 ILE 110 HB 0.08 -0.01 0.11 -0.04 1.89 2.03 3kjjJ1 ILE 110 HG12 0.10 -0.04 -0.27 -0.04 1.49 1.24 3kjjJ1 ILE 110 HG13 0.14 -0.02 -0.08 -0.04 1.21 1.21 3kjjJ1 ILE 110 HG23 0.09 -0.00 -0.26 -0.04 0.93 0.71 3kjjJ1 ILE 110 HD13 0.24 0.01 -0.08 -0.04 0.88 1.02 3kjjJ1 THR 111 H 0.03 0.62 0.41 -0.55 8.28 8.80 3kjjJ1 THR 111 HA -0.24 0.33 1.00 -0.75 4.39 4.73 3kjjJ1 THR 111 HB -0.08 -0.11 0.19 -0.04 4.32 4.28 3kjjJ1 THR 111 HG23 -0.58 0.03 0.07 -0.04 1.22 0.69 3kjjJ1 ALA 112 H -0.20 0.63 0.39 -0.55 8.40 8.67 3kjjJ1 ALA 112 HA -0.02 -0.09 1.08 -0.75 4.34 4.55 3kjjJ1 ALA 112 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 3kjjJ1 VAL 113 H 0.02 0.69 0.37 -0.55 8.24 8.77 3kjjJ1 VAL 113 HA -0.03 0.25 1.17 -0.75 4.13 4.76 3kjjJ1 VAL 113 HB -0.00 -0.09 0.00 -0.04 2.12 2.00 3kjjJ1 VAL 113 HG13 0.08 0.02 0.01 -0.04 0.97 1.05 3kjjJ1 VAL 113 HG23 0.01 0.09 0.03 -0.04 0.95 1.03 3kjjJ1 LYS 114 H -0.02 0.71 0.27 -0.55 8.42 8.83 3kjjJ1 LYS 114 HA -0.07 0.10 0.47 -0.75 4.32 4.06 3kjjJ1 LYS 114 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 3kjjJ1 LYS 114 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.75 3kjjJ1 LYS 114 HG2 -0.02 0.15 -0.04 -0.04 1.46 1.51 3kjjJ1 LYS 114 HG3 -0.03 0.20 0.13 -0.04 1.46 1.72 3kjjJ1 LYS 114 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3kjjJ1 LYS 114 HD3 0.03 -0.13 -0.01 -0.04 1.68 1.53 3kjjJ1 LYS 114 HE2 0.03 0.07 -0.00 -0.04 2.99 3.04 3kjjJ1 LYS 114 HE3 0.07 -0.06 -0.03 -0.04 2.99 2.93 3kjjJ1 ARG 115 H -0.16 0.62 0.35 -0.55 8.46 8.72 3kjjJ1 ARG 115 HA -0.24 -0.03 0.55 -0.75 4.34 3.86 3kjjJ1 ARG 115 HB2 -0.19 0.22 0.22 -0.04 1.90 2.11 3kjjJ1 ARG 115 HB3 -0.14 0.04 -0.02 -0.04 1.80 1.64 3kjjJ1 ARG 115 HG2 -0.33 -0.03 0.04 -0.04 1.67 1.30 3kjjJ1 ARG 115 HG3 -1.09 -0.00 0.05 -0.04 1.67 0.58 3kjjJ1 ARG 115 HD2 -0.18 -0.07 -0.07 -0.04 3.22 2.86 3kjjJ1 ARG 115 HD3 -0.35 -0.08 -0.10 -0.04 3.22 2.65 3kjjJ1 ASP 116 H -0.05 0.05 0.18 -0.55 8.40 8.03 3kjjJ1 ASP 116 HA -0.02 0.10 0.58 -0.75 4.63 4.54 3kjjJ1 ASP 116 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 3kjjJ1 ASP 116 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.68 3kjjJ1 ALA 117 H -0.01 0.07 0.06 -0.55 8.40 7.97 3kjjJ1 ALA 117 HA -0.01 0.12 0.10 -0.75 4.34 3.79 3kjjJ1 ALA 117 HB3 0.00 0.01 0.07 -0.04 1.41 1.45