============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 14.292 -6.232 4.499 -99.200 -91.000 HIS 13 0.900 5.100 -8.860 -1.577 -99.200 -91.000 TYR 26 0.840 14.755 -2.843 10.398 -99.200 -91.000 PHE 30 1.000 19.298 5.852 12.599 -99.200 -91.000 HIS 31 0.900 21.079 9.311 19.972 -99.200 -91.000 HIS 34 0.900 19.739 15.293 9.459 -99.200 -91.000 PHE 56 1.000 13.030 6.741 21.862 -99.200 -91.000 TRP 60 1.040 18.297 5.523 26.277 -99.200 -91.000 TRP6 60 1.020 16.254 6.539 26.891 -99.200 -91.000 PHE 62 1.000 16.242 8.507 17.674 -99.200 -91.000 TYR 63 0.840 12.670 1.211 15.259 -99.200 -91.000 HIS 67 0.900 8.311 1.864 1.408 -99.200 -91.000 PHE 70 1.000 13.032 -4.529 -6.076 -99.200 -91.000 TYR 78 0.840 16.920 -2.419 -8.346 -99.200 -91.000 HIS 84 0.900 24.097 8.615 12.205 -99.200 -91.000 TYR 94 0.840 26.589 -3.089 -4.726 -99.200 -91.000 TRP 95 1.040 17.651 -7.266 -3.202 -99.200 -91.000 TRP6 95 1.020 16.947 -7.984 -5.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jpgB1 ILE 1 HA -0.01 -0.04 0.13 -0.75 4.18 3.51 1jpgB1 ILE 1 HB -0.07 -0.00 0.08 -0.04 1.89 1.86 1jpgB1 ILE 1 HG12 0.02 0.03 -0.03 -0.04 1.49 1.47 1jpgB1 ILE 1 HG13 -0.03 -0.03 0.01 -0.04 1.21 1.12 1jpgB1 ILE 1 HG23 -0.03 -0.01 0.03 -0.04 0.93 0.87 1jpgB1 ILE 1 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1jpgB1 GLN 2 H 0.03 0.08 0.09 -0.55 8.47 8.12 1jpgB1 GLN 2 HA 0.13 0.33 0.76 -0.75 4.36 4.82 1jpgB1 GLN 2 HB2 0.05 -0.02 0.05 -0.04 2.15 2.20 1jpgB1 GLN 2 HB3 0.09 -0.08 0.11 -0.04 2.02 2.10 1jpgB1 GLN 2 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 1jpgB1 GLN 2 HG3 0.00 0.03 -0.04 -0.04 2.39 2.35 1jpgB1 GLN 2 HE21 -0.09 -0.08 -0.11 -0.04 6.97 6.65 1jpgB1 GLN 2 HE22 -0.07 0.21 -0.39 -0.04 7.69 7.40 1jpgB1 LYS 3 H 0.25 0.34 0.27 -0.55 8.42 8.72 1jpgB1 LYS 3 HA 0.11 0.09 0.82 -0.75 4.32 4.59 1jpgB1 LYS 3 HB2 0.23 -0.06 -0.04 -0.04 1.87 1.96 1jpgB1 LYS 3 HB3 0.17 0.26 -0.09 -0.04 1.79 2.09 1jpgB1 LYS 3 HG2 0.09 0.09 -0.19 -0.04 1.46 1.40 1jpgB1 LYS 3 HG3 0.12 -0.06 -0.16 -0.04 1.46 1.32 1jpgB1 LYS 3 HD2 0.09 0.06 -0.02 -0.04 1.69 1.77 1jpgB1 LYS 3 HD3 0.08 -0.01 0.13 -0.04 1.68 1.84 1jpgB1 LYS 3 HE2 0.06 -0.04 0.01 -0.04 2.99 2.97 1jpgB1 LYS 3 HE3 0.06 0.02 -0.00 -0.04 2.99 3.03 1jpgB1 THR 4 H 0.10 0.11 0.12 -0.55 8.28 8.06 1jpgB1 THR 4 HA 0.14 0.08 0.57 -0.75 4.39 4.42 1jpgB1 THR 4 HB 0.07 0.05 0.01 -0.04 4.32 4.41 1jpgB1 THR 4 HG23 0.07 0.00 0.02 -0.04 1.22 1.27 1jpgB1 PRO 5 HA 0.13 0.29 0.37 -0.51 4.44 4.72 1jpgB1 PRO 5 HB2 -0.02 -0.05 -0.10 -0.04 2.28 2.06 1jpgB1 PRO 5 HB3 0.05 0.02 -0.01 -0.04 2.02 2.03 1jpgB1 PRO 5 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.96 1jpgB1 PRO 5 HG3 -0.18 -0.03 -0.03 -0.04 2.03 1.75 1jpgB1 PRO 5 HD2 0.13 -0.01 0.23 -0.04 3.68 3.99 1jpgB1 PRO 5 HD3 0.08 0.26 0.33 -0.04 3.65 4.29 1jpgB1 GLN 6 H 0.07 0.33 0.20 -0.55 8.47 8.52 1jpgB1 GLN 6 HA 0.04 0.13 0.78 -0.75 4.36 4.56 1jpgB1 GLN 6 HB2 0.01 -0.10 0.04 -0.04 2.15 2.06 1jpgB1 GLN 6 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 1jpgB1 GLN 6 HG2 0.05 0.10 -0.07 -0.04 2.40 2.43 1jpgB1 GLN 6 HG3 0.03 -0.07 -0.04 -0.04 2.39 2.27 1jpgB1 GLN 6 HE21 0.04 -0.07 -0.04 -0.04 6.97 6.86 1jpgB1 GLN 6 HE22 0.05 0.29 -0.21 -0.04 7.69 7.79 1jpgB1 ILE 7 H 0.05 0.20 0.15 -0.55 8.25 8.09 1jpgB1 ILE 7 HA 0.06 0.35 1.09 -0.75 4.18 4.92 1jpgB1 ILE 7 HB 0.05 -0.02 -0.01 -0.04 1.89 1.87 1jpgB1 ILE 7 HG12 0.00 0.01 -0.27 -0.04 1.49 1.20 1jpgB1 ILE 7 HG13 0.02 -0.06 -0.69 -0.04 1.21 0.44 1jpgB1 ILE 7 HG23 0.06 -0.02 -0.25 -0.04 0.93 0.68 1jpgB1 ILE 7 HD13 -0.00 -0.00 -0.14 -0.04 0.88 0.69 1jpgB1 GLN 8 H 0.18 0.45 0.20 -0.55 8.47 8.76 1jpgB1 GLN 8 HA 0.16 0.14 0.77 -0.75 4.36 4.68 1jpgB1 GLN 8 HB2 0.31 0.03 0.08 -0.04 2.15 2.53 1jpgB1 GLN 8 HB3 0.24 0.00 -0.06 -0.04 2.02 2.16 1jpgB1 GLN 8 HG2 0.09 0.04 0.07 -0.04 2.40 2.56 1jpgB1 GLN 8 HG3 0.11 -0.00 -0.17 -0.04 2.39 2.28 1jpgB1 GLN 8 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.79 1jpgB1 GLN 8 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1jpgB1 VAL 9 H 0.23 0.22 0.08 -0.55 8.24 8.23 1jpgB1 VAL 9 HA 0.12 0.37 1.01 -0.75 4.13 4.88 1jpgB1 VAL 9 HB 0.24 0.03 -0.03 -0.04 2.12 2.32 1jpgB1 VAL 9 HG13 0.13 0.00 -0.21 -0.04 0.97 0.85 1jpgB1 VAL 9 HG23 0.10 0.03 -0.18 -0.04 0.95 0.86 1jpgB1 TYR 10 H -0.23 0.50 0.24 -0.55 8.29 8.25 1jpgB1 TYR 10 HA 0.42 0.13 0.68 -0.75 4.56 5.03 1jpgB1 TYR 10 HB2 0.13 0.11 0.01 -0.04 3.06 3.27 1jpgB1 TYR 10 HB3 0.14 0.03 -0.22 -0.04 2.98 2.88 1jpgB1 TYR 10 HD2 0.04 0.05 -0.48 -0.04 7.15 6.73 1jpgB1 TYR 10 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 1jpgB1 SER 11 H 0.42 0.20 0.14 -0.55 8.46 8.68 1jpgB1 SER 11 HA -0.25 0.11 0.79 -0.75 4.49 4.39 1jpgB1 SER 11 HB2 0.17 -0.03 0.11 -0.04 3.95 4.16 1jpgB1 SER 11 HB3 0.04 -0.09 0.07 -0.04 3.93 3.91 1jpgB1 ARG 12 H -0.07 0.51 0.38 -0.55 8.46 8.72 1jpgB1 ARG 12 HA -0.09 0.08 0.47 -0.75 4.34 4.05 1jpgB1 ARG 12 HB2 -0.22 -0.01 0.09 -0.04 1.90 1.73 1jpgB1 ARG 12 HB3 -0.26 -0.12 0.19 -0.04 1.80 1.57 1jpgB1 ARG 12 HG2 -1.07 0.03 -0.27 -0.04 1.67 0.33 1jpgB1 ARG 12 HG3 -0.29 0.00 0.04 -0.04 1.67 1.37 1jpgB1 ARG 12 HD2 -0.19 -0.02 -0.04 -0.04 3.22 2.93 1jpgB1 ARG 12 HD3 -0.20 -0.00 -0.05 -0.04 3.22 2.93 1jpgB1 HIS 13 H 0.05 0.05 0.00 -0.55 8.41 7.96 1jpgB1 HIS 13 HA 0.05 0.20 0.81 -0.75 4.63 4.94 1jpgB1 HIS 13 HB2 0.02 0.00 -0.03 -0.04 3.26 3.22 1jpgB1 HIS 13 HB3 0.02 0.08 0.06 -0.04 3.20 3.32 1jpgB1 HIS 13 HD2 -0.00 -0.09 0.02 -0.04 6.97 6.85 1jpgB1 HIS 13 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1jpgB1 PRO 14 HA 0.16 0.11 0.46 -0.51 4.44 4.65 1jpgB1 PRO 14 HB2 0.08 0.00 0.05 -0.04 2.28 2.37 1jpgB1 PRO 14 HB3 0.09 0.04 0.09 -0.04 2.02 2.19 1jpgB1 PRO 14 HG2 0.07 0.00 0.07 -0.04 2.03 2.14 1jpgB1 PRO 14 HG3 0.08 0.05 0.05 -0.04 2.03 2.18 1jpgB1 PRO 14 HD2 0.13 0.07 0.18 -0.04 3.68 4.01 1jpgB1 PRO 14 HD3 0.14 0.14 0.19 -0.04 3.65 4.07 1jpgB1 PRO 15 HA 0.12 0.07 0.43 -0.51 4.44 4.55 1jpgB1 PRO 15 HB2 0.34 -0.05 -0.08 -0.04 2.28 2.45 1jpgB1 PRO 15 HB3 0.57 -0.00 0.08 -0.04 2.02 2.62 1jpgB1 PRO 15 HG2 0.17 0.00 0.09 -0.04 2.03 2.26 1jpgB1 PRO 15 HG3 0.34 0.04 0.12 -0.04 2.03 2.49 1jpgB1 PRO 15 HD2 0.19 0.08 0.25 -0.04 3.68 4.16 1jpgB1 PRO 15 HD3 0.36 0.14 0.24 -0.04 3.65 4.35 1jpgB1 GLU 16 H 0.03 0.26 0.01 -0.55 8.60 8.36 1jpgB1 GLU 16 HA 0.04 0.05 0.61 -0.75 4.29 4.23 1jpgB1 GLU 16 HB2 0.03 0.13 -0.24 -0.04 2.09 1.96 1jpgB1 GLU 16 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1jpgB1 GLU 16 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1jpgB1 GLU 16 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 1jpgB1 ASN 17 H 0.04 0.11 0.01 -0.55 8.53 8.15 1jpgB1 ASN 17 HA 0.02 0.15 0.19 -0.75 4.76 4.38 1jpgB1 ASN 17 HB2 0.03 0.01 0.09 -0.04 2.88 2.96 1jpgB1 ASN 17 HB3 0.03 -0.02 -0.01 -0.04 2.79 2.75 1jpgB1 ASN 17 HD21 0.06 0.06 -0.13 -0.04 7.03 6.98 1jpgB1 ASN 17 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 1jpgB1 GLY 18 H -0.03 0.64 0.21 -0.55 8.43 8.71 1jpgB1 GLY 18 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 1jpgB1 GLY 18 HA3 -0.01 0.10 0.71 -0.51 4.01 4.30 1jpgB1 LYS 19 H -0.05 0.58 -0.30 -0.55 8.42 8.10 1jpgB1 LYS 19 HA -0.05 0.07 0.65 -0.75 4.32 4.23 1jpgB1 LYS 19 HB2 -0.04 -0.08 0.06 -0.04 1.87 1.77 1jpgB1 LYS 19 HB3 -0.05 0.05 0.18 -0.04 1.79 1.93 1jpgB1 LYS 19 HG2 -0.07 0.21 -0.11 -0.04 1.46 1.45 1jpgB1 LYS 19 HG3 -0.06 -0.03 0.06 -0.04 1.46 1.38 1jpgB1 LYS 19 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 1jpgB1 LYS 19 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1jpgB1 LYS 19 HE2 -0.07 -0.05 -0.01 -0.04 2.99 2.82 1jpgB1 LYS 19 HE3 -0.11 0.03 -0.01 -0.04 2.99 2.87 1jpgB1 PRO 20 HA -0.16 0.07 0.51 -0.51 4.44 4.35 1jpgB1 PRO 20 HB2 -0.05 -0.02 0.05 -0.04 2.28 2.22 1jpgB1 PRO 20 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.03 1jpgB1 PRO 20 HG2 -0.04 -0.01 0.10 -0.04 2.03 2.04 1jpgB1 PRO 20 HG3 -0.05 0.04 0.09 -0.04 2.03 2.07 1jpgB1 PRO 20 HD2 -0.05 0.04 0.24 -0.04 3.68 3.86 1jpgB1 PRO 20 HD3 -0.05 0.30 0.38 -0.04 3.65 4.23 1jpgB1 ASN 21 H -0.13 0.40 0.42 -0.55 8.53 8.67 1jpgB1 ASN 21 HA 0.08 0.06 0.55 -0.75 4.76 4.69 1jpgB1 ASN 21 HB2 -0.15 0.25 -0.43 -0.04 2.88 2.51 1jpgB1 ASN 21 HB3 -0.40 -0.02 -0.06 -0.04 2.79 2.27 1jpgB1 ASN 21 HD21 0.17 0.39 -0.05 -0.04 7.03 7.50 1jpgB1 ASN 21 HD22 0.03 -0.03 -0.14 -0.04 7.74 7.56 1jpgB1 ILE 22 H 0.15 0.14 0.22 -0.55 8.25 8.21 1jpgB1 ILE 22 HA 0.11 0.24 1.01 -0.75 4.18 4.79 1jpgB1 ILE 22 HB -0.06 -0.07 0.11 -0.04 1.89 1.83 1jpgB1 ILE 22 HG12 0.05 0.03 -0.09 -0.04 1.49 1.44 1jpgB1 ILE 22 HG13 0.05 -0.04 -0.38 -0.04 1.21 0.80 1jpgB1 ILE 22 HG23 -0.12 0.00 -0.21 -0.04 0.93 0.56 1jpgB1 ILE 22 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 1jpgB1 LEU 23 H -0.24 0.71 0.28 -0.55 8.37 8.58 1jpgB1 LEU 23 HA -0.74 0.10 0.86 -0.75 4.35 3.81 1jpgB1 LEU 23 HB2 -2.60 -0.05 -0.07 -0.04 1.64 -1.13 1jpgB1 LEU 23 HB3 -0.76 0.02 0.03 -0.04 1.64 0.89 1jpgB1 LEU 23 HG -0.54 0.12 -0.39 -0.04 1.64 0.79 1jpgB1 LEU 23 HD13 -1.24 0.00 -0.23 -0.04 0.93 -0.59 1jpgB1 LEU 23 HD23 -0.63 -0.02 -0.17 -0.04 0.89 0.02 1jpgB1 ASN 24 H -0.51 0.73 0.30 -0.55 8.53 8.50 1jpgB1 ASN 24 HA -0.22 0.25 1.12 -0.75 4.76 5.16 1jpgB1 ASN 24 HB2 -1.30 0.21 0.12 -0.04 2.88 1.87 1jpgB1 ASN 24 HB3 -0.69 -0.05 -0.06 -0.04 2.79 1.95 1jpgB1 ASN 24 HD21 -0.21 -0.05 -0.13 -0.04 7.03 6.60 1jpgB1 ASN 24 HD22 -0.45 0.08 -0.22 -0.04 7.74 7.12 1jpgB1 CYS 25 H -0.08 0.79 0.29 -0.55 8.50 8.96 1jpgB1 CYS 25 HA 0.02 0.20 0.85 -0.75 4.58 4.90 1jpgB1 CYS 25 HB2 -0.05 -0.00 -0.11 -0.04 2.97 2.78 1jpgB1 CYS 25 HB3 -0.02 -0.05 0.15 -0.04 2.97 3.01 1jpgB1 TYR 26 H 0.30 0.66 0.24 -0.55 8.29 8.93 1jpgB1 TYR 26 HA 0.12 0.19 0.99 -0.75 4.56 5.11 1jpgB1 TYR 26 HB2 0.31 -0.03 0.03 -0.04 3.06 3.33 1jpgB1 TYR 26 HB3 0.28 -0.02 0.22 -0.04 2.98 3.42 1jpgB1 TYR 26 HD2 0.12 0.02 -0.07 -0.04 7.15 7.18 1jpgB1 TYR 26 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.70 1jpgB1 VAL 27 H 0.13 0.63 0.36 -0.55 8.24 8.80 1jpgB1 VAL 27 HA 0.01 0.33 0.95 -0.75 4.13 4.66 1jpgB1 VAL 27 HB 0.08 -0.05 0.10 -0.04 2.12 2.21 1jpgB1 VAL 27 HG13 -0.12 0.02 -0.14 -0.04 0.97 0.69 1jpgB1 VAL 27 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 1jpgB1 THR 28 H 0.04 0.49 0.33 -0.55 8.28 8.60 1jpgB1 THR 28 HA 0.09 0.21 1.05 -0.75 4.39 4.98 1jpgB1 THR 28 HB -0.09 -0.12 0.08 -0.04 4.32 4.15 1jpgB1 THR 28 HG23 -0.64 0.01 -0.28 -0.04 1.22 0.26 1jpgB1 GLN 29 H 0.01 0.08 0.04 -0.55 8.47 8.06 1jpgB1 GLN 29 HA 0.04 -0.06 0.28 -0.75 4.36 3.87 1jpgB1 GLN 29 HB2 0.07 0.09 -0.14 -0.04 2.15 2.13 1jpgB1 GLN 29 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1jpgB1 GLN 29 HG2 0.00 -0.10 -0.11 -0.04 2.40 2.15 1jpgB1 GLN 29 HG3 0.02 0.04 -0.06 -0.04 2.39 2.35 1jpgB1 GLN 29 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1jpgB1 GLN 29 HE22 0.05 0.07 -0.01 -0.04 7.69 7.76 1jpgB1 PHE 30 H -0.25 0.32 -0.04 -0.55 8.34 7.81 1jpgB1 PHE 30 HA 0.07 0.35 0.93 -0.75 4.62 5.22 1jpgB1 PHE 30 HB2 -0.53 0.01 0.08 -0.04 3.15 2.67 1jpgB1 PHE 30 HB3 -0.15 0.02 -0.13 -0.04 3.06 2.76 1jpgB1 PHE 30 HD2 -0.17 0.11 -0.37 -0.04 7.28 6.82 1jpgB1 PHE 30 HE2 -0.09 0.05 -0.23 -0.04 7.38 7.07 1jpgB1 PHE 30 HZ -0.03 -0.02 -0.26 -0.04 7.32 6.97 1jpgB1 HIS 31 H 0.48 0.34 0.22 -0.55 8.41 8.91 1jpgB1 HIS 31 HA 0.22 -0.04 0.38 -0.75 4.63 4.43 1jpgB1 HIS 31 HB2 0.18 -0.03 -0.40 -0.04 3.26 2.98 1jpgB1 HIS 31 HB3 0.16 0.08 -0.04 -0.04 3.20 3.36 1jpgB1 HIS 31 HD2 0.22 0.11 -0.13 -0.04 6.97 7.13 1jpgB1 HIS 31 HE1 0.04 -0.05 0.02 -0.04 7.75 7.72 1jpgB1 PRO 32 HA -0.40 0.12 0.35 -0.51 4.44 4.01 1jpgB1 PRO 32 HB2 -0.03 -0.04 0.09 -0.04 2.28 2.26 1jpgB1 PRO 32 HB3 0.11 0.07 0.12 -0.04 2.02 2.27 1jpgB1 PRO 32 HG2 0.08 0.01 0.01 -0.04 2.03 2.08 1jpgB1 PRO 32 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1jpgB1 PRO 32 HD2 0.03 0.03 0.26 -0.04 3.68 3.96 1jpgB1 PRO 32 HD3 0.14 0.17 0.24 -0.04 3.65 4.16 1jpgB1 PRO 33 HA -0.38 0.10 0.30 -0.51 4.44 3.94 1jpgB1 PRO 33 HB2 -0.45 0.01 -0.02 -0.04 2.28 1.79 1jpgB1 PRO 33 HB3 -2.01 0.04 0.07 -0.04 2.02 0.08 1jpgB1 PRO 33 HG2 -0.22 0.00 0.04 -0.04 2.03 1.81 1jpgB1 PRO 33 HG3 -0.39 0.05 0.05 -0.04 2.03 1.70 1jpgB1 PRO 33 HD2 -0.25 0.09 0.19 -0.04 3.68 3.67 1jpgB1 PRO 33 HD3 -0.80 0.17 0.18 -0.04 3.65 3.15 1jpgB1 HIS 34 H 0.05 0.03 -0.27 -0.55 8.41 7.68 1jpgB1 HIS 34 HA -0.02 0.06 0.50 -0.75 4.63 4.41 1jpgB1 HIS 34 HB2 -0.04 -0.04 0.07 -0.04 3.26 3.21 1jpgB1 HIS 34 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.16 1jpgB1 HIS 34 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.88 1jpgB1 HIS 34 HE1 -0.02 -0.01 -0.11 -0.04 7.75 7.56 1jpgB1 ILE 35 H -0.37 0.27 0.28 -0.55 8.25 7.87 1jpgB1 ILE 35 HA 0.09 0.12 0.72 -0.75 4.18 4.36 1jpgB1 ILE 35 HB -0.34 0.12 -0.46 -0.04 1.89 1.18 1jpgB1 ILE 35 HG12 -0.25 -0.05 -0.16 -0.04 1.49 0.99 1jpgB1 ILE 35 HG13 -0.15 0.01 0.00 -0.04 1.21 1.03 1jpgB1 ILE 35 HG23 -0.30 -0.01 -0.18 -0.04 0.93 0.40 1jpgB1 ILE 35 HD13 -1.13 -0.02 -0.18 -0.04 0.88 -0.49 1jpgB1 GLU 36 H -0.04 0.83 0.30 -0.55 8.60 9.15 1jpgB1 GLU 36 HA -0.08 0.18 1.03 -0.75 4.29 4.66 1jpgB1 GLU 36 HB2 0.02 -0.00 -0.04 -0.04 2.09 2.02 1jpgB1 GLU 36 HB3 -0.01 -0.04 0.19 -0.04 1.99 2.09 1jpgB1 GLU 36 HG2 -0.03 -0.00 -0.28 -0.04 2.34 1.99 1jpgB1 GLU 36 HG3 -0.03 0.04 0.00 -0.04 2.34 2.32 1jpgB1 ILE 37 H -0.08 0.23 0.12 -0.55 8.25 7.97 1jpgB1 ILE 37 HA -0.07 0.22 1.10 -0.75 4.18 4.68 1jpgB1 ILE 37 HB -0.06 0.01 0.05 -0.04 1.89 1.84 1jpgB1 ILE 37 HG12 -0.13 0.01 -0.15 -0.04 1.49 1.17 1jpgB1 ILE 37 HG13 -0.14 -0.10 -0.34 -0.04 1.21 0.59 1jpgB1 ILE 37 HG23 -0.05 -0.00 -0.20 -0.04 0.93 0.64 1jpgB1 ILE 37 HD13 -0.08 0.01 -0.12 -0.04 0.88 0.65 1jpgB1 GLN 38 H -0.05 0.87 0.38 -0.55 8.47 9.13 1jpgB1 GLN 38 HA -0.04 0.20 0.97 -0.75 4.36 4.74 1jpgB1 GLN 38 HB2 -0.03 0.01 0.05 -0.04 2.15 2.13 1jpgB1 GLN 38 HB3 -0.03 -0.02 -0.10 -0.04 2.02 1.83 1jpgB1 GLN 38 HG2 -0.03 0.05 -0.06 -0.04 2.40 2.33 1jpgB1 GLN 38 HG3 -0.03 -0.02 -0.45 -0.04 2.39 1.85 1jpgB1 GLN 38 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.81 1jpgB1 GLN 38 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.55 1jpgB1 MET 39 H -0.03 0.26 0.17 -0.55 8.47 8.32 1jpgB1 MET 39 HA -0.03 0.26 1.05 -0.75 4.52 5.05 1jpgB1 MET 39 HB2 -0.04 0.00 0.08 -0.04 2.15 2.16 1jpgB1 MET 39 HB3 -0.03 0.03 -0.03 -0.04 2.03 1.96 1jpgB1 MET 39 HG2 -0.05 0.02 -0.21 -0.04 2.63 2.35 1jpgB1 MET 39 HG3 -0.06 0.00 -0.20 -0.04 2.56 2.26 1jpgB1 MET 39 HE3 -0.09 -0.08 -0.39 -0.04 2.10 1.50 1jpgB1 LEU 40 H -0.01 0.81 0.30 -0.55 8.37 8.92 1jpgB1 LEU 40 HA -0.01 0.37 1.08 -0.75 4.35 5.04 1jpgB1 LEU 40 HB2 -0.05 -0.10 -0.14 -0.04 1.64 1.32 1jpgB1 LEU 40 HB3 -0.03 -0.07 -0.26 -0.04 1.64 1.24 1jpgB1 LEU 40 HG -0.04 -0.01 -0.49 -0.04 1.64 1.06 1jpgB1 LEU 40 HD13 -0.06 0.00 -0.29 -0.04 0.93 0.54 1jpgB1 LEU 40 HD23 -0.02 0.03 -0.53 -0.04 0.89 0.32 1jpgB1 LYS 41 H -0.03 0.80 0.26 -0.55 8.42 8.90 1jpgB1 LYS 41 HA -0.32 0.27 1.03 -0.75 4.32 4.55 1jpgB1 LYS 41 HB2 -0.06 0.02 -0.06 -0.04 1.87 1.73 1jpgB1 LYS 41 HB3 -0.06 0.04 0.09 -0.04 1.79 1.82 1jpgB1 LYS 41 HG2 -0.19 -0.01 -0.19 -0.04 1.46 1.03 1jpgB1 LYS 41 HG3 -0.74 -0.01 0.00 -0.04 1.46 0.67 1jpgB1 LYS 41 HD2 0.10 0.01 -0.04 -0.04 1.69 1.71 1jpgB1 LYS 41 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 1jpgB1 LYS 41 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1jpgB1 LYS 41 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1jpgB1 ASN 42 H -0.14 0.76 0.29 -0.55 8.53 8.89 1jpgB1 ASN 42 HA 0.00 0.02 0.36 -0.75 4.76 4.38 1jpgB1 ASN 42 HB2 -0.04 0.11 0.03 -0.04 2.88 2.94 1jpgB1 ASN 42 HB3 -0.01 0.03 0.19 -0.04 2.79 2.95 1jpgB1 ASN 42 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1jpgB1 ASN 42 HD22 -0.04 0.06 -0.05 -0.04 7.74 7.68 1jpgB1 GLY 43 H -0.00 0.03 -0.41 -0.55 8.43 7.51 1jpgB1 GLY 43 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.60 1jpgB1 GLY 43 HA3 0.01 0.10 0.36 -0.51 4.01 3.96 1jpgB1 LYS 44 H -0.03 0.50 -0.32 -0.55 8.42 8.02 1jpgB1 LYS 44 HA -0.01 0.16 0.96 -0.75 4.32 4.68 1jpgB1 LYS 44 HB2 -0.01 0.02 -0.06 -0.04 1.87 1.78 1jpgB1 LYS 44 HB3 -0.02 0.10 0.07 -0.04 1.79 1.89 1jpgB1 LYS 44 HG2 -0.01 0.20 -0.24 -0.04 1.46 1.38 1jpgB1 LYS 44 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.42 1jpgB1 LYS 44 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1jpgB1 LYS 44 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 1jpgB1 LYS 44 HE2 0.00 0.08 0.02 -0.04 2.99 3.04 1jpgB1 LYS 44 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1jpgB1 LYS 45 H -0.01 0.14 0.11 -0.55 8.42 8.10 1jpgB1 LYS 45 HA -0.01 0.12 0.47 -0.75 4.32 4.14 1jpgB1 LYS 45 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 1jpgB1 LYS 45 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1jpgB1 LYS 45 HG2 -0.01 0.03 -0.45 -0.04 1.46 0.99 1jpgB1 LYS 45 HG3 -0.02 -0.00 -0.02 -0.04 1.46 1.38 1jpgB1 LYS 45 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1jpgB1 LYS 45 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1jpgB1 LYS 45 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.93 1jpgB1 LYS 45 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1jpgB1 ILE 46 H -0.01 0.64 0.35 -0.55 8.25 8.68 1jpgB1 ILE 46 HA 0.01 0.11 0.67 -0.75 4.18 4.22 1jpgB1 ILE 46 HB 0.00 0.02 0.10 -0.04 1.89 1.97 1jpgB1 ILE 46 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 1jpgB1 ILE 46 HG13 0.03 0.05 -0.09 -0.04 1.21 1.16 1jpgB1 ILE 46 HG23 0.02 -0.03 -0.18 -0.04 0.93 0.70 1jpgB1 ILE 46 HD13 0.13 -0.01 -0.21 -0.04 0.88 0.76 1jpgB1 PRO 47 HA -0.01 0.09 0.44 -0.51 4.44 4.44 1jpgB1 PRO 47 HB2 -0.01 0.01 0.00 -0.04 2.28 2.25 1jpgB1 PRO 47 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1jpgB1 PRO 47 HG2 0.00 -0.06 0.13 -0.04 2.03 2.06 1jpgB1 PRO 47 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1jpgB1 PRO 47 HD2 0.01 0.06 0.28 -0.04 3.68 3.98 1jpgB1 PRO 47 HD3 0.00 0.27 0.23 -0.04 3.65 4.11 1jpgB1 LYS 48 H -0.00 0.09 -0.15 -0.55 8.42 7.81 1jpgB1 LYS 48 HA -0.02 0.21 0.82 -0.75 4.32 4.58 1jpgB1 LYS 48 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 1jpgB1 LYS 48 HB3 0.00 -0.02 0.23 -0.04 1.79 1.95 1jpgB1 LYS 48 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1jpgB1 LYS 48 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1jpgB1 LYS 48 HD2 -0.02 0.10 -0.04 -0.04 1.69 1.68 1jpgB1 LYS 48 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1jpgB1 LYS 48 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1jpgB1 LYS 48 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1jpgB1 VAL 49 H -0.05 0.40 0.09 -0.55 8.24 8.13 1jpgB1 VAL 49 HA -0.11 0.20 1.06 -0.75 4.13 4.53 1jpgB1 VAL 49 HB -0.07 0.01 0.14 -0.04 2.12 2.16 1jpgB1 VAL 49 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.72 1jpgB1 VAL 49 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.72 1jpgB1 GLU 50 H -0.32 0.47 0.36 -0.55 8.60 8.56 1jpgB1 GLU 50 HA -0.14 0.08 0.69 -0.75 4.29 4.17 1jpgB1 GLU 50 HB2 -1.14 -0.02 0.07 -0.04 2.09 0.96 1jpgB1 GLU 50 HB3 -0.20 -0.01 0.05 -0.04 1.99 1.79 1jpgB1 GLU 50 HG2 -0.16 0.02 0.03 -0.04 2.34 2.18 1jpgB1 GLU 50 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1jpgB1 MET 51 H -0.08 0.20 0.21 -0.55 8.47 8.26 1jpgB1 MET 51 HA -0.05 0.20 1.04 -0.75 4.52 4.95 1jpgB1 MET 51 HB2 -0.04 -0.04 0.13 -0.04 2.15 2.16 1jpgB1 MET 51 HB3 -0.02 0.07 0.04 -0.04 2.03 2.08 1jpgB1 MET 51 HG2 -0.08 0.06 -0.65 -0.04 2.63 1.92 1jpgB1 MET 51 HG3 -0.06 0.01 -0.06 -0.04 2.56 2.41 1jpgB1 MET 51 HE3 -0.06 -0.04 0.04 -0.04 2.10 2.00 1jpgB1 SER 52 H 0.06 0.46 0.26 -0.55 8.46 8.70 1jpgB1 SER 52 HA 0.06 0.02 0.51 -0.75 4.49 4.33 1jpgB1 SER 52 HB2 0.09 0.03 0.17 -0.04 3.95 4.20 1jpgB1 SER 52 HB3 0.12 0.05 0.21 -0.04 3.93 4.27 1jpgB1 ASP 53 H 0.04 0.05 0.19 -0.55 8.40 8.12 1jpgB1 ASP 53 HA 0.02 0.12 0.59 -0.75 4.63 4.60 1jpgB1 ASP 53 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 1jpgB1 ASP 53 HB3 0.02 0.03 0.11 -0.04 2.70 2.81 1jpgB1 MET 54 H 0.03 0.07 0.17 -0.55 8.47 8.19 1jpgB1 MET 54 HA 0.03 0.12 0.49 -0.75 4.52 4.41 1jpgB1 MET 54 HB2 0.07 -0.06 0.17 -0.04 2.15 2.29 1jpgB1 MET 54 HB3 0.19 0.02 -0.03 -0.04 2.03 2.17 1jpgB1 MET 54 HG2 0.03 -0.00 0.06 -0.04 2.63 2.67 1jpgB1 MET 54 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.52 1jpgB1 MET 54 HE3 0.16 0.01 0.04 -0.04 2.10 2.26 1jpgB1 SER 55 H -0.16 0.37 0.38 -0.55 8.46 8.51 1jpgB1 SER 55 HA -0.17 0.14 0.86 -0.75 4.49 4.56 1jpgB1 SER 55 HB2 -1.27 0.01 0.04 -0.04 3.95 2.68 1jpgB1 SER 55 HB3 -0.39 -0.03 0.06 -0.04 3.93 3.53 1jpgB1 PHE 56 H -0.51 0.26 0.20 -0.55 8.34 7.75 1jpgB1 PHE 56 HA -0.41 0.14 0.96 -0.75 4.62 4.55 1jpgB1 PHE 56 HB2 -0.77 0.22 -0.29 -0.04 3.15 2.27 1jpgB1 PHE 56 HB3 -1.72 -0.05 -0.23 -0.04 3.06 1.02 1jpgB1 PHE 56 HD2 -0.25 0.12 -0.21 -0.04 7.28 6.90 1jpgB1 PHE 56 HE2 -0.06 -0.02 -0.06 -0.04 7.38 7.20 1jpgB1 PHE 56 HZ 0.14 -0.03 -0.03 -0.04 7.32 7.37 1jpgB1 SER 57 H 0.13 0.50 0.15 -0.55 8.46 8.70 1jpgB1 SER 57 HA -0.03 0.20 0.79 -0.75 4.49 4.70 1jpgB1 SER 57 HB2 -0.04 -0.13 0.15 -0.04 3.95 3.89 1jpgB1 SER 57 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 1jpgB1 LYS 58 H -0.11 0.15 0.14 -0.55 8.42 8.05 1jpgB1 LYS 58 HA -0.30 0.13 0.33 -0.75 4.32 3.72 1jpgB1 LYS 58 HB2 -0.13 -0.03 0.12 -0.04 1.87 1.79 1jpgB1 LYS 58 HB3 -0.20 0.05 0.05 -0.04 1.79 1.65 1jpgB1 LYS 58 HG2 -0.17 0.04 0.07 -0.04 1.46 1.35 1jpgB1 LYS 58 HG3 -0.15 -0.02 0.09 -0.04 1.46 1.34 1jpgB1 LYS 58 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 1jpgB1 LYS 58 HD3 -0.10 0.02 0.03 -0.04 1.68 1.59 1jpgB1 LYS 58 HE2 -0.09 0.00 0.03 -0.04 2.99 2.89 1jpgB1 LYS 58 HE3 -0.07 0.00 0.02 -0.04 2.99 2.90 1jpgB1 ASP 59 H -0.11 0.02 -0.38 -0.55 8.40 7.39 1jpgB1 ASP 59 HA -0.26 0.22 0.71 -0.75 4.63 4.55 1jpgB1 ASP 59 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 1jpgB1 ASP 59 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.62 1jpgB1 TRP 60 H -0.29 0.40 -0.52 -0.55 7.97 7.01 1jpgB1 TRP 60 HA -0.11 0.06 0.25 -0.75 4.62 4.07 1jpgB1 TRP 60 HB2 -0.03 0.21 0.17 -0.04 3.23 3.54 1jpgB1 TRP 60 HB3 -0.09 -0.05 0.07 -0.04 3.23 3.13 1jpgB1 TRP 60 HD1 -0.02 0.07 -0.19 -0.04 7.22 7.04 1jpgB1 TRP 60 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.07 1jpgB1 TRP 60 HE3 -0.44 0.00 0.00 -0.04 7.59 7.12 1jpgB1 TRP 60 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 1jpgB1 TRP 60 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.07 1jpgB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 1jpgB1 SER 61 H 0.12 -0.02 -0.64 -0.55 8.46 7.37 1jpgB1 SER 61 HA 0.25 0.23 0.44 -0.75 4.49 4.65 1jpgB1 SER 61 HB2 0.06 -0.05 -0.02 -0.04 3.95 3.90 1jpgB1 SER 61 HB3 0.12 0.10 -0.07 -0.04 3.93 4.04 1jpgB1 PHE 62 H -0.04 0.67 0.31 -0.55 8.34 8.73 1jpgB1 PHE 62 HA -0.15 0.18 1.11 -0.75 4.62 5.00 1jpgB1 PHE 62 HB2 -1.14 0.04 0.01 -0.04 3.15 2.02 1jpgB1 PHE 62 HB3 -0.56 0.03 0.05 -0.04 3.06 2.54 1jpgB1 PHE 62 HD2 -0.23 0.07 0.01 -0.04 7.28 7.09 1jpgB1 PHE 62 HE2 -0.28 -0.01 -0.05 -0.04 7.38 7.00 1jpgB1 PHE 62 HZ -0.18 -0.04 -0.02 -0.04 7.32 7.04 1jpgB1 TYR 63 H -0.33 0.60 0.35 -0.55 8.29 8.36 1jpgB1 TYR 63 HA 0.01 0.26 0.91 -0.75 4.56 4.99 1jpgB1 TYR 63 HB2 -0.10 0.09 0.07 -0.04 3.06 3.09 1jpgB1 TYR 63 HB3 -0.10 -0.15 -0.06 -0.04 2.98 2.63 1jpgB1 TYR 63 HD2 0.06 -0.02 -0.26 -0.04 7.15 6.90 1jpgB1 TYR 63 HE2 -0.00 -0.01 -0.27 -0.04 6.85 6.53 1jpgB1 ILE 64 H 0.30 0.74 0.38 -0.55 8.25 9.12 1jpgB1 ILE 64 HA 0.18 0.13 0.71 -0.75 4.18 4.45 1jpgB1 ILE 64 HB 0.25 0.03 -0.33 -0.04 1.89 1.80 1jpgB1 ILE 64 HG12 0.09 -0.10 -0.07 -0.04 1.49 1.37 1jpgB1 ILE 64 HG13 0.09 0.10 -0.09 -0.04 1.21 1.26 1jpgB1 ILE 64 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.87 1jpgB1 ILE 64 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 1jpgB1 LEU 65 H 0.18 0.16 0.16 -0.55 8.37 8.32 1jpgB1 LEU 65 HA 0.26 0.27 1.19 -0.75 4.35 5.31 1jpgB1 LEU 65 HB2 0.25 0.00 -0.02 -0.04 1.64 1.83 1jpgB1 LEU 65 HB3 0.17 -0.07 0.16 -0.04 1.64 1.86 1jpgB1 LEU 65 HG 0.14 0.03 -0.43 -0.04 1.64 1.34 1jpgB1 LEU 65 HD13 0.07 0.03 -0.12 -0.04 0.93 0.87 1jpgB1 LEU 65 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.75 1jpgB1 ALA 66 H 0.08 0.80 0.38 -0.55 8.40 9.12 1jpgB1 ALA 66 HA -0.04 0.28 1.04 -0.75 4.34 4.86 1jpgB1 ALA 66 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.39 1jpgB1 HIS 67 H -0.29 0.60 0.34 -0.55 8.41 8.51 1jpgB1 HIS 67 HA -0.15 0.32 0.82 -0.75 4.63 4.87 1jpgB1 HIS 67 HB2 -0.13 0.01 -0.01 -0.04 3.26 3.09 1jpgB1 HIS 67 HB3 -0.11 -0.02 -0.26 -0.04 3.20 2.76 1jpgB1 HIS 67 HD2 -0.02 0.04 -0.22 -0.04 6.97 6.72 1jpgB1 HIS 67 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 1jpgB1 THR 68 H -0.04 0.51 0.35 -0.55 8.28 8.55 1jpgB1 THR 68 HA -0.01 0.09 0.76 -0.75 4.39 4.48 1jpgB1 THR 68 HB -0.07 0.01 -0.10 -0.04 4.32 4.12 1jpgB1 THR 68 HG23 -0.09 -0.00 -0.20 -0.04 1.22 0.89 1jpgB1 GLU 69 H 0.04 0.17 0.24 -0.55 8.60 8.51 1jpgB1 GLU 69 HA 0.10 0.20 0.82 -0.75 4.29 4.65 1jpgB1 GLU 69 HB2 0.04 -0.03 0.18 -0.04 2.09 2.25 1jpgB1 GLU 69 HB3 0.04 0.04 0.14 -0.04 1.99 2.17 1jpgB1 GLU 69 HG2 0.06 0.05 0.06 -0.04 2.34 2.46 1jpgB1 GLU 69 HG3 0.06 -0.05 0.10 -0.04 2.34 2.40 1jpgB1 PHE 70 H 0.19 0.57 0.32 -0.55 8.34 8.87 1jpgB1 PHE 70 HA -0.05 0.10 0.40 -0.75 4.62 4.32 1jpgB1 PHE 70 HB2 -0.43 -0.03 -0.01 -0.04 3.15 2.64 1jpgB1 PHE 70 HB3 -0.29 0.09 -0.32 -0.04 3.06 2.49 1jpgB1 PHE 70 HD2 -1.12 0.00 -0.27 -0.04 7.28 5.84 1jpgB1 PHE 70 HE2 -1.02 -0.03 -0.28 -0.04 7.38 6.01 1jpgB1 PHE 70 HZ -0.85 0.03 -0.11 -0.04 7.32 6.34 1jpgB1 THR 71 H -0.08 0.21 -0.03 -0.55 8.28 7.82 1jpgB1 THR 71 HA -0.46 0.32 0.76 -0.75 4.39 4.27 1jpgB1 THR 71 HB -0.05 -0.07 0.08 -0.04 4.32 4.23 1jpgB1 THR 71 HG23 -0.08 0.03 -0.30 -0.04 1.22 0.84 1jpgB1 PRO 72 HA 0.11 0.02 0.43 -0.51 4.44 4.50 1jpgB1 PRO 72 HB2 0.22 0.04 -0.10 -0.04 2.28 2.40 1jpgB1 PRO 72 HB3 0.10 0.03 0.01 -0.04 2.02 2.12 1jpgB1 PRO 72 HG2 -0.11 0.02 -0.18 -0.04 2.03 1.72 1jpgB1 PRO 72 HG3 -0.15 0.01 -0.04 -0.04 2.03 1.81 1jpgB1 PRO 72 HD2 -0.60 0.44 0.11 -0.04 3.68 3.60 1jpgB1 PRO 72 HD3 -1.92 0.07 -0.14 -0.04 3.65 1.62 1jpgB1 THR 73 H 0.26 0.31 0.23 -0.55 8.28 8.53 1jpgB1 THR 73 HA 0.07 0.13 0.70 -0.75 4.39 4.54 1jpgB1 THR 73 HB 0.07 -0.08 0.21 -0.04 4.32 4.47 1jpgB1 THR 73 HG23 0.06 0.09 -0.14 -0.04 1.22 1.19 1jpgB1 GLU 74 H 0.06 0.15 0.17 -0.55 8.60 8.44 1jpgB1 GLU 74 HA 0.07 0.14 0.51 -0.75 4.29 4.25 1jpgB1 GLU 74 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1jpgB1 GLU 74 HB3 0.04 -0.03 0.13 -0.04 1.99 2.08 1jpgB1 GLU 74 HG2 0.03 0.05 -0.06 -0.04 2.34 2.32 1jpgB1 GLU 74 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1jpgB1 THR 75 H 0.07 -0.08 -0.08 -0.55 8.28 7.64 1jpgB1 THR 75 HA 0.05 0.28 0.81 -0.75 4.39 4.78 1jpgB1 THR 75 HB 0.04 -0.03 0.02 -0.04 4.32 4.30 1jpgB1 THR 75 HG23 0.04 -0.01 -0.03 -0.04 1.22 1.18 1jpgB1 ASP 76 H 0.11 -0.07 -0.04 -0.55 8.40 7.86 1jpgB1 ASP 76 HA 0.02 0.05 0.43 -0.75 4.63 4.37 1jpgB1 ASP 76 HB2 0.25 -0.05 0.04 -0.04 2.71 2.90 1jpgB1 ASP 76 HB3 -0.18 0.04 -0.05 -0.04 2.70 2.48 1jpgB1 THR 77 H -0.05 0.09 0.25 -0.55 8.28 8.02 1jpgB1 THR 77 HA 0.26 0.24 0.96 -0.75 4.39 5.11 1jpgB1 THR 77 HB 0.24 0.04 0.02 -0.04 4.32 4.58 1jpgB1 THR 77 HG23 0.05 0.06 -0.05 -0.04 1.22 1.24 1jpgB1 TYR 78 H 0.57 0.25 0.23 -0.55 8.29 8.78 1jpgB1 TYR 78 HA 0.12 0.38 1.16 -0.75 4.56 5.46 1jpgB1 TYR 78 HB2 0.22 -0.05 0.07 -0.04 3.06 3.26 1jpgB1 TYR 78 HB3 -0.06 0.08 0.03 -0.04 2.98 2.99 1jpgB1 TYR 78 HD2 0.19 0.07 -0.15 -0.04 7.15 7.22 1jpgB1 TYR 78 HE2 0.18 0.00 -0.13 -0.04 6.85 6.86 1jpgB1 ALA 79 H 0.09 0.61 0.35 -0.55 8.40 8.91 1jpgB1 ALA 79 HA 0.07 0.18 0.82 -0.75 4.34 4.66 1jpgB1 ALA 79 HB3 -0.32 -0.01 -0.22 -0.04 1.41 0.82 1jpgB1 CYS 80 H -0.05 0.73 0.31 -0.55 8.50 8.95 1jpgB1 CYS 80 HA -0.03 0.26 1.09 -0.75 4.58 5.15 1jpgB1 CYS 80 HB2 -0.00 0.00 -0.06 -0.04 2.97 2.87 1jpgB1 CYS 80 HB3 0.01 -0.04 0.10 -0.04 2.97 2.99 1jpgB1 ARG 81 H -0.04 0.97 0.34 -0.55 8.46 9.17 1jpgB1 ARG 81 HA -0.05 0.29 0.99 -0.75 4.34 4.81 1jpgB1 ARG 81 HB2 -0.06 -0.04 -0.15 -0.04 1.90 1.61 1jpgB1 ARG 81 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.73 1jpgB1 ARG 81 HG2 -0.03 -0.02 -0.42 -0.04 1.67 1.16 1jpgB1 ARG 81 HG3 -0.03 0.02 -0.28 -0.04 1.67 1.34 1jpgB1 ARG 81 HD2 -0.03 -0.03 -0.16 -0.04 3.22 2.97 1jpgB1 ARG 81 HD3 -0.02 0.02 -0.16 -0.04 3.22 3.01 1jpgB1 VAL 82 H -0.03 0.71 0.30 -0.55 8.24 8.67 1jpgB1 VAL 82 HA -0.06 0.20 1.07 -0.75 4.13 4.58 1jpgB1 VAL 82 HB -0.04 0.02 0.13 -0.04 2.12 2.19 1jpgB1 VAL 82 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.52 1jpgB1 VAL 82 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.63 1jpgB1 LYS 83 H -0.05 0.95 0.36 -0.55 8.42 9.13 1jpgB1 LYS 83 HA 0.00 0.11 0.85 -0.75 4.32 4.53 1jpgB1 LYS 83 HB2 -0.01 -0.02 -0.01 -0.04 1.87 1.79 1jpgB1 LYS 83 HB3 -0.01 0.01 0.25 -0.04 1.79 2.01 1jpgB1 LYS 83 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1jpgB1 LYS 83 HG3 0.01 -0.02 -0.26 -0.04 1.46 1.14 1jpgB1 LYS 83 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 1jpgB1 LYS 83 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.55 1jpgB1 LYS 83 HE2 -0.01 0.01 -0.18 -0.04 2.99 2.77 1jpgB1 LYS 83 HE3 -0.01 0.05 -0.13 -0.04 2.99 2.86 1jpgB1 HIS 84 H 0.05 0.33 0.11 -0.55 8.41 8.36 1jpgB1 HIS 84 HA -0.03 0.15 0.80 -0.75 4.63 4.80 1jpgB1 HIS 84 HB2 -0.15 0.01 -0.24 -0.04 3.26 2.85 1jpgB1 HIS 84 HB3 -0.04 0.01 -0.01 -0.04 3.20 3.11 1jpgB1 HIS 84 HD2 -0.07 0.18 0.23 -0.04 6.97 7.26 1jpgB1 HIS 84 HE1 0.20 0.13 -0.18 -0.04 7.75 7.85 1jpgB1 ASP 85 H -0.51 0.25 0.12 -0.55 8.40 7.71 1jpgB1 ASP 85 HA -0.13 0.10 0.32 -0.75 4.63 4.16 1jpgB1 ASP 85 HB2 -0.35 0.05 0.11 -0.04 2.71 2.48 1jpgB1 ASP 85 HB3 -0.15 0.03 0.04 -0.04 2.70 2.58 1jpgB1 SER 86 H -0.39 0.06 -0.41 -0.55 8.46 7.18 1jpgB1 SER 86 HA -0.00 0.11 0.50 -0.75 4.49 4.34 1jpgB1 SER 86 HB2 0.13 -0.06 -0.09 -0.04 3.95 3.88 1jpgB1 SER 86 HB3 0.17 0.01 0.08 -0.04 3.93 4.16 1jpgB1 MET 87 H -0.00 0.57 -0.32 -0.55 8.47 8.17 1jpgB1 MET 87 HA 0.03 0.09 0.82 -0.75 4.52 4.70 1jpgB1 MET 87 HB2 0.04 0.02 0.11 -0.04 2.15 2.28 1jpgB1 MET 87 HB3 0.03 0.06 0.12 -0.04 2.03 2.19 1jpgB1 MET 87 HG2 0.06 0.05 -0.08 -0.04 2.63 2.61 1jpgB1 MET 87 HG3 0.11 -0.12 -0.31 -0.04 2.56 2.20 1jpgB1 MET 87 HE3 0.04 0.02 -0.00 -0.04 2.10 2.12 1jpgB1 ALA 88 H 0.01 0.14 0.10 -0.55 8.40 8.11 1jpgB1 ALA 88 HA -0.01 0.14 0.48 -0.75 4.34 4.20 1jpgB1 ALA 88 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 1jpgB1 GLU 89 H 0.01 0.19 -0.50 -0.55 8.60 7.75 1jpgB1 GLU 89 HA -0.00 0.11 0.59 -0.75 4.29 4.24 1jpgB1 GLU 89 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 1jpgB1 GLU 89 HB3 0.00 0.03 -0.19 -0.04 1.99 1.79 1jpgB1 GLU 89 HG2 0.01 0.13 -0.20 -0.04 2.34 2.25 1jpgB1 GLU 89 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1jpgB1 PRO 90 HA 0.00 0.22 0.63 -0.51 4.44 4.77 1jpgB1 PRO 90 HB2 -0.02 -0.02 -0.15 -0.04 2.28 2.05 1jpgB1 PRO 90 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 1jpgB1 PRO 90 HG2 -0.01 0.00 -0.02 -0.04 2.03 1.97 1jpgB1 PRO 90 HG3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1jpgB1 PRO 90 HD2 -0.00 0.08 0.19 -0.04 3.68 3.91 1jpgB1 PRO 90 HD3 -0.00 0.13 0.09 -0.04 3.65 3.83 1jpgB1 LYS 91 H -0.01 0.49 0.33 -0.55 8.42 8.67 1jpgB1 LYS 91 HA 0.00 0.18 0.98 -0.75 4.32 4.72 1jpgB1 LYS 91 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1jpgB1 LYS 91 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1jpgB1 LYS 91 HG2 0.01 -0.05 -0.27 -0.04 1.46 1.11 1jpgB1 LYS 91 HG3 0.02 -0.00 0.01 -0.04 1.46 1.44 1jpgB1 LYS 91 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1jpgB1 LYS 91 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 1jpgB1 LYS 91 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1jpgB1 LYS 91 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 1jpgB1 THR 92 H -0.01 0.21 0.13 -0.55 8.28 8.06 1jpgB1 THR 92 HA -0.06 0.38 1.25 -0.75 4.39 5.21 1jpgB1 THR 92 HB -0.08 -0.01 0.05 -0.04 4.32 4.24 1jpgB1 THR 92 HG23 -0.28 -0.02 -0.32 -0.04 1.22 0.55 1jpgB1 VAL 93 H -0.05 0.84 0.37 -0.55 8.24 8.85 1jpgB1 VAL 93 HA 0.05 0.15 0.99 -0.75 4.13 4.57 1jpgB1 VAL 93 HB 0.05 -0.04 0.06 -0.04 2.12 2.15 1jpgB1 VAL 93 HG13 0.11 0.03 -0.12 -0.04 0.97 0.94 1jpgB1 VAL 93 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 1jpgB1 TYR 94 H 0.26 0.15 0.15 -0.55 8.29 8.29 1jpgB1 TYR 94 HA 0.13 0.10 0.79 -0.75 4.56 4.83 1jpgB1 TYR 94 HB2 0.06 -0.03 0.08 -0.04 3.06 3.12 1jpgB1 TYR 94 HB3 0.09 0.13 -0.00 -0.04 2.98 3.16 1jpgB1 TYR 94 HD2 0.07 0.06 -0.03 -0.04 7.15 7.21 1jpgB1 TYR 94 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 1jpgB1 TRP 95 H 0.49 0.69 0.34 -0.55 7.97 8.93 1jpgB1 TRP 95 HA 0.09 0.15 0.53 -0.75 4.62 4.64 1jpgB1 TRP 95 HB2 0.04 -0.01 -0.07 -0.04 3.23 3.15 1jpgB1 TRP 95 HB3 0.18 -0.08 0.16 -0.04 3.23 3.45 1jpgB1 TRP 95 HD1 0.05 0.18 -0.22 -0.04 7.22 7.18 1jpgB1 TRP 95 HE1 0.08 -0.02 -0.02 -0.04 10.20 10.20 1jpgB1 TRP 95 HE3 0.29 -0.05 -0.02 -0.04 7.59 7.77 1jpgB1 TRP 95 HZ2 0.16 0.08 0.01 -0.04 7.44 7.65 1jpgB1 TRP 95 HZ3 0.26 0.02 -0.02 -0.04 7.13 7.34 1jpgB1 TRP 95 HH2 0.15 -0.02 -0.03 -0.04 7.19 7.25 1jpgB1 ASP 96 H -0.14 0.34 0.19 -0.55 8.40 8.25 1jpgB1 ASP 96 HA -0.37 0.14 0.93 -0.75 4.63 4.58 1jpgB1 ASP 96 HB2 -0.07 0.07 -0.01 -0.04 2.71 2.66 1jpgB1 ASP 96 HB3 -0.09 0.03 0.18 -0.04 2.70 2.77 1jpgB1 ARG 97 H -0.80 0.21 0.10 -0.55 8.46 7.41 1jpgB1 ARG 97 HA -0.80 0.08 0.37 -0.75 4.34 3.24 1jpgB1 ARG 97 HB2 -0.67 0.02 0.13 -0.04 1.90 1.34 1jpgB1 ARG 97 HB3 -0.29 -0.02 0.07 -0.04 1.80 1.52 1jpgB1 ARG 97 HG2 -0.07 0.05 -0.05 -0.04 1.67 1.55 1jpgB1 ARG 97 HG3 -0.04 -0.02 0.05 -0.04 1.67 1.62 1jpgB1 ARG 97 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1jpgB1 ARG 97 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1jpgB1 ASP 98 H -0.21 0.00 -0.32 -0.55 8.40 7.32 1jpgB1 ASP 98 HA -0.06 0.15 0.56 -0.75 4.63 4.53 1jpgB1 ASP 98 HB2 -0.07 -0.01 -0.01 -0.04 2.71 2.57 1jpgB1 ASP 98 HB3 -0.04 0.01 0.14 -0.04 2.70 2.77 1jpgB1 MET 99 H -0.11 0.70 -0.42 -0.55 8.47 8.09 1jpgB1 MET 99 HA 0.00 0.20 0.65 -0.75 4.52 4.62 1jpgB1 MET 99 HB2 -0.01 0.01 0.08 -0.04 2.15 2.18 1jpgB1 MET 99 HB3 0.02 0.00 0.08 -0.04 2.03 2.09 1jpgB1 MET 99 HG2 -0.01 0.11 -0.08 -0.04 2.63 2.61 1jpgB1 MET 99 HG3 -0.04 -0.16 -0.61 -0.04 2.56 1.71 1jpgB1 MET 99 HE3 0.01 0.00 0.01 -0.04 2.10 2.08