============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 16 1.000 4.930 -0.947 2.995 -99.200 -91.000 TRP 31 1.040 0.831 1.595 -2.661 -99.200 -91.000 TRP6 31 1.020 -1.416 2.116 -2.223 -99.200 -91.000 HIS 39 0.900 8.426 -4.971 -1.518 -99.200 -91.000 PHE 43 1.000 -4.347 0.341 2.732 -99.200 -91.000 HIS 58 0.900 -4.389 -3.370 -5.539 -99.200 -91.000 PHE 63 1.000 6.496 -12.746 -8.107 -99.200 -91.000 PHE 69 1.000 -0.220 -4.016 -7.382 -99.200 -91.000 PHE 73 1.000 -6.215 5.784 0.086 -99.200 -91.000 TYR 79 0.840 -9.274 2.428 4.187 -99.200 -91.000 TYR 81 0.840 0.597 1.395 2.761 -99.200 -91.000 TYR 82 0.840 -0.383 -5.885 6.938 -99.200 -91.000 HIS 86 0.900 9.034 -8.322 2.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA3 ALA 1 H -0.01 0.00 0.07 -0.55 8.40 7.91 1jxfA3 ALA 1 HA -0.03 -0.08 0.25 -0.75 4.34 3.73 1jxfA3 ALA 1 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1jxfA3 ASN 2 H -0.05 0.08 0.12 -0.55 8.53 8.13 1jxfA3 ASN 2 HA -0.08 0.19 0.82 -0.75 4.76 4.93 1jxfA3 ASN 2 HB2 -0.11 0.07 0.06 -0.04 2.88 2.85 1jxfA3 ASN 2 HB3 -0.07 -0.02 0.06 -0.04 2.79 2.72 1jxfA3 ASN 2 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.83 1jxfA3 ASN 2 HD22 -0.10 0.07 -0.31 -0.04 7.74 7.35 1jxfA3 ALA 3 H -0.20 0.32 0.35 -0.55 8.40 8.32 1jxfA3 ALA 3 HA -0.13 0.18 0.90 -0.75 4.34 4.53 1jxfA3 ALA 3 HB3 -0.22 0.02 -0.01 -0.04 1.41 1.16 1jxfA3 THR 4 H -0.17 0.22 0.19 -0.55 8.28 7.97 1jxfA3 THR 4 HA -0.31 0.28 1.00 -0.75 4.39 4.60 1jxfA3 THR 4 HB -0.11 -0.01 0.09 -0.04 4.32 4.25 1jxfA3 THR 4 HG23 -0.11 -0.00 -0.14 -0.04 1.22 0.93 1jxfA3 VAL 5 H -0.48 0.48 0.21 -0.55 8.24 7.90 1jxfA3 VAL 5 HA -0.14 0.19 0.85 -0.75 4.13 4.27 1jxfA3 VAL 5 HB -1.35 -0.05 -0.05 -0.04 2.12 0.64 1jxfA3 VAL 5 HG13 0.28 0.08 -0.30 -0.04 0.97 0.99 1jxfA3 VAL 5 HG23 -0.30 0.06 -0.31 -0.04 0.95 0.36 1jxfA3 LYS 6 H -0.00 0.45 0.26 -0.55 8.42 8.58 1jxfA3 LYS 6 HA 0.04 0.05 0.88 -0.75 4.32 4.54 1jxfA3 LYS 6 HB2 -0.00 -0.08 0.02 -0.04 1.87 1.76 1jxfA3 LYS 6 HB3 -0.02 -0.08 0.05 -0.04 1.79 1.70 1jxfA3 LYS 6 HG2 0.03 0.24 0.26 -0.04 1.46 1.94 1jxfA3 LYS 6 HG3 -0.00 0.28 -0.06 -0.04 1.46 1.63 1jxfA3 LYS 6 HD2 -0.01 -0.09 0.00 -0.04 1.69 1.55 1jxfA3 LYS 6 HD3 0.00 0.08 0.04 -0.04 1.68 1.77 1jxfA3 LYS 6 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1jxfA3 LYS 6 HE3 0.00 0.20 0.14 -0.04 2.99 3.28 1jxfA3 MET 7 H 0.03 0.31 0.21 -0.55 8.47 8.47 1jxfA3 MET 7 HA -0.13 0.14 0.45 -0.75 4.52 4.23 1jxfA3 MET 7 HB2 -0.04 -0.11 0.12 -0.04 2.15 2.07 1jxfA3 MET 7 HB3 -0.49 0.01 -0.07 -0.04 2.03 1.44 1jxfA3 MET 7 HG2 -0.14 0.04 -0.19 -0.04 2.63 2.30 1jxfA3 MET 7 HG3 0.11 0.04 -0.20 -0.04 2.56 2.47 1jxfA3 MET 7 HE3 0.01 0.01 -0.37 -0.04 2.10 1.71 1jxfA3 GLY 8 H -0.06 -0.08 0.02 -0.55 8.43 7.76 1jxfA3 GLY 8 HA2 -0.12 0.03 0.97 -0.51 4.01 4.38 1jxfA3 GLY 8 HA3 0.03 -0.08 0.43 -0.51 4.01 3.88 1jxfA3 SER 9 H 0.01 0.03 0.24 -0.55 8.46 8.19 1jxfA3 SER 9 HA -0.01 0.27 0.84 -0.75 4.49 4.84 1jxfA3 SER 9 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 1jxfA3 SER 9 HB3 -0.00 0.20 -0.07 -0.04 3.93 4.01 1jxfA3 ASP 10 H -0.01 0.25 0.07 -0.55 8.40 8.16 1jxfA3 ASP 10 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1jxfA3 ASP 10 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 1jxfA3 ASP 10 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 1jxfA3 SER 11 H -0.01 0.52 -0.08 -0.55 8.46 8.35 1jxfA3 SER 11 HA -0.01 0.11 0.42 -0.75 4.49 4.26 1jxfA3 SER 11 HB2 -0.00 -0.05 -0.53 -0.04 3.95 3.33 1jxfA3 SER 11 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74 1jxfA3 GLY 12 H -0.01 0.02 0.03 -0.55 8.43 7.92 1jxfA3 GLY 12 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1jxfA3 GLY 12 HA3 -0.01 0.18 0.60 -0.51 4.01 4.27 1jxfA3 ALA 13 H -0.00 0.11 0.14 -0.55 8.40 8.10 1jxfA3 ALA 13 HA -0.01 0.19 0.75 -0.75 4.34 4.51 1jxfA3 ALA 13 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.27 1jxfA3 LEU 14 H -0.00 0.20 0.06 -0.55 8.37 8.08 1jxfA3 LEU 14 HA 0.04 -0.00 0.68 -0.75 4.35 4.31 1jxfA3 LEU 14 HB2 0.19 0.09 0.06 -0.04 1.64 1.95 1jxfA3 LEU 14 HB3 0.16 -0.02 0.09 -0.04 1.64 1.83 1jxfA3 LEU 14 HG -0.02 -0.02 0.21 -0.04 1.64 1.77 1jxfA3 LEU 14 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1jxfA3 LEU 14 HD23 -0.13 -0.00 0.04 -0.04 0.89 0.76 1jxfA3 VAL 15 H -0.08 0.27 0.22 -0.55 8.24 8.10 1jxfA3 VAL 15 HA -0.01 0.12 0.80 -0.75 4.13 4.29 1jxfA3 VAL 15 HB 0.03 0.02 -0.08 -0.04 2.12 2.04 1jxfA3 VAL 15 HG13 0.01 -0.03 -0.36 -0.04 0.97 0.55 1jxfA3 VAL 15 HG23 0.00 0.04 -0.16 -0.04 0.95 0.79 1jxfA3 PHE 16 H 0.16 0.11 0.15 -0.55 8.34 8.21 1jxfA3 PHE 16 HA 0.08 0.30 0.64 -0.75 4.62 4.88 1jxfA3 PHE 16 HB2 0.00 -0.07 0.29 -0.04 3.15 3.33 1jxfA3 PHE 16 HB3 0.01 0.03 0.06 -0.04 3.06 3.12 1jxfA3 PHE 16 HD2 0.19 -0.06 -0.12 -0.04 7.28 7.24 1jxfA3 PHE 16 HE2 0.23 -0.04 -0.21 -0.04 7.38 7.32 1jxfA3 PHE 16 HZ 0.06 -0.01 -0.42 -0.04 7.32 6.91 1jxfA3 GLU 17 H 0.15 0.56 0.20 -0.55 8.60 8.97 1jxfA3 GLU 17 HA 0.13 -0.14 0.69 -0.75 4.29 4.22 1jxfA3 GLU 17 HB2 0.06 0.04 -0.26 -0.04 2.09 1.89 1jxfA3 GLU 17 HB3 0.05 0.00 -0.04 -0.04 1.99 1.96 1jxfA3 GLU 17 HG2 0.04 -0.01 0.09 -0.04 2.34 2.43 1jxfA3 GLU 17 HG3 0.07 -0.11 0.23 -0.04 2.34 2.50 1jxfA3 PRO 18 HA 0.07 -0.02 0.49 -0.51 4.44 4.47 1jxfA3 PRO 18 HB2 0.05 0.22 -0.00 -0.04 2.28 2.51 1jxfA3 PRO 18 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1jxfA3 PRO 18 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1jxfA3 PRO 18 HG3 -0.00 -0.00 0.16 -0.04 2.03 2.14 1jxfA3 PRO 18 HD2 -0.02 0.10 0.42 -0.04 3.68 4.15 1jxfA3 PRO 18 HD3 -0.01 0.07 0.40 -0.04 3.65 4.06 1jxfA3 SER 19 H 0.09 0.11 0.27 -0.55 8.46 8.38 1jxfA3 SER 19 HA 0.13 0.13 0.40 -0.75 4.49 4.39 1jxfA3 SER 19 HB2 0.03 -0.02 0.21 -0.04 3.95 4.13 1jxfA3 SER 19 HB3 0.08 0.18 0.31 -0.04 3.93 4.46 1jxfA3 THR 20 H 0.08 0.04 -0.13 -0.55 8.28 7.72 1jxfA3 THR 20 HA 0.12 0.37 0.99 -0.75 4.39 5.11 1jxfA3 THR 20 HB 0.05 -0.03 0.03 -0.04 4.32 4.33 1jxfA3 THR 20 HG23 0.06 0.01 -0.08 -0.04 1.22 1.17 1jxfA3 VAL 21 H 0.15 0.38 0.20 -0.55 8.24 8.42 1jxfA3 VAL 21 HA 0.06 0.13 0.81 -0.75 4.13 4.38 1jxfA3 VAL 21 HB 0.02 -0.04 0.03 -0.04 2.12 2.10 1jxfA3 VAL 21 HG13 0.07 0.09 -0.38 -0.04 0.97 0.71 1jxfA3 VAL 21 HG23 0.14 -0.03 -0.11 -0.04 0.95 0.91 1jxfA3 THR 22 H 0.05 0.22 0.11 -0.55 8.28 8.11 1jxfA3 THR 22 HA 0.10 0.34 1.00 -0.75 4.39 5.08 1jxfA3 THR 22 HB 0.04 -0.07 0.06 -0.04 4.32 4.32 1jxfA3 THR 22 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1jxfA3 ILE 23 H 0.14 0.25 0.17 -0.55 8.25 8.27 1jxfA3 ILE 23 HA 0.04 0.22 0.94 -0.75 4.18 4.62 1jxfA3 ILE 23 HB 0.03 -0.02 0.16 -0.04 1.89 2.02 1jxfA3 ILE 23 HG12 0.32 -0.05 -0.11 -0.04 1.49 1.61 1jxfA3 ILE 23 HG13 0.28 0.03 -0.09 -0.04 1.21 1.39 1jxfA3 ILE 23 HG23 -0.02 0.03 -0.24 -0.04 0.93 0.66 1jxfA3 ILE 23 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.68 1jxfA3 LYS 24 H 0.04 0.17 0.17 -0.55 8.42 8.24 1jxfA3 LYS 24 HA 0.04 0.08 0.58 -0.75 4.32 4.27 1jxfA3 LYS 24 HB2 0.02 0.03 0.08 -0.04 1.87 1.95 1jxfA3 LYS 24 HB3 0.02 0.04 0.18 -0.04 1.79 1.99 1jxfA3 LYS 24 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 1jxfA3 LYS 24 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1jxfA3 LYS 24 HD2 0.01 0.02 0.06 -0.04 1.69 1.75 1jxfA3 LYS 24 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1jxfA3 LYS 24 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1jxfA3 LYS 24 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1jxfA3 ALA 25 H 0.04 0.27 0.22 -0.55 8.40 8.37 1jxfA3 ALA 25 HA 0.07 0.29 0.87 -0.75 4.34 4.81 1jxfA3 ALA 25 HB3 0.03 0.06 0.11 -0.04 1.41 1.57 1jxfA3 GLY 26 H 0.08 0.75 0.34 -0.55 8.43 9.05 1jxfA3 GLY 26 HA2 0.04 -0.09 0.30 -0.51 4.01 3.75 1jxfA3 GLY 26 HA3 0.03 0.16 0.78 -0.51 4.01 4.47 1jxfA3 GLU 27 H 0.06 0.13 -0.42 -0.55 8.60 7.82 1jxfA3 GLU 27 HA 0.01 0.12 0.48 -0.75 4.29 4.15 1jxfA3 GLU 27 HB2 0.02 -0.06 -0.05 -0.04 2.09 1.96 1jxfA3 GLU 27 HB3 -0.00 0.06 0.02 -0.04 1.99 2.03 1jxfA3 GLU 27 HG2 -0.03 0.30 0.03 -0.04 2.34 2.60 1jxfA3 GLU 27 HG3 -0.03 -0.15 0.12 -0.04 2.34 2.23 1jxfA3 GLU 28 H -0.06 0.17 0.20 -0.55 8.60 8.37 1jxfA3 GLU 28 HA -0.13 0.08 1.20 -0.75 4.29 4.69 1jxfA3 GLU 28 HB2 -0.03 0.02 0.04 -0.04 2.09 2.07 1jxfA3 GLU 28 HB3 -0.01 -0.04 -0.11 -0.04 1.99 1.79 1jxfA3 GLU 28 HG2 -0.08 -0.04 -0.14 -0.04 2.34 2.05 1jxfA3 GLU 28 HG3 -0.02 0.02 -0.11 -0.04 2.34 2.18 1jxfA3 VAL 29 H -0.29 0.49 0.40 -0.55 8.24 8.28 1jxfA3 VAL 29 HA -0.44 0.10 1.10 -0.75 4.13 4.14 1jxfA3 VAL 29 HB -0.93 -0.03 0.01 -0.04 2.12 1.14 1jxfA3 VAL 29 HG13 -1.47 0.02 -0.30 -0.04 0.97 -0.82 1jxfA3 VAL 29 HG23 -1.20 0.00 -0.17 -0.04 0.95 -0.46 1jxfA3 LYS 30 H -0.38 0.77 0.37 -0.55 8.42 8.63 1jxfA3 LYS 30 HA 0.04 0.36 1.12 -0.75 4.32 5.08 1jxfA3 LYS 30 HB2 -0.08 -0.08 -0.01 -0.04 1.87 1.65 1jxfA3 LYS 30 HB3 -0.14 -0.01 0.08 -0.04 1.79 1.67 1jxfA3 LYS 30 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.23 1jxfA3 LYS 30 HG3 0.02 0.11 0.15 -0.04 1.46 1.70 1jxfA3 LYS 30 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 1jxfA3 LYS 30 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.54 1jxfA3 LYS 30 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.81 1jxfA3 LYS 30 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1jxfA3 TRP 31 H 0.19 0.48 0.32 -0.55 7.97 8.41 1jxfA3 TRP 31 HA -0.09 0.43 1.05 -0.75 4.62 5.26 1jxfA3 TRP 31 HB2 -0.10 -0.10 0.02 -0.04 3.23 3.02 1jxfA3 TRP 31 HB3 -0.15 -0.06 -0.04 -0.04 3.23 2.94 1jxfA3 TRP 31 HD1 -0.01 -0.02 -0.25 -0.04 7.22 6.90 1jxfA3 TRP 31 HE1 -0.31 0.02 -0.26 -0.04 10.20 9.61 1jxfA3 TRP 31 HE3 -0.06 0.04 -0.50 -0.04 7.59 7.03 1jxfA3 TRP 31 HZ2 -1.03 0.01 -0.23 -0.04 7.44 6.14 1jxfA3 TRP 31 HZ3 -0.04 -0.03 -0.26 -0.04 7.13 6.76 1jxfA3 TRP 31 HH2 0.30 -0.04 -0.21 -0.04 7.19 7.20 1jxfA3 VAL 32 H 0.08 0.42 0.25 -0.55 8.24 8.43 1jxfA3 VAL 32 HA -0.06 0.22 0.94 -0.75 4.13 4.47 1jxfA3 VAL 32 HB -0.04 -0.05 -0.05 -0.04 2.12 1.94 1jxfA3 VAL 32 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1jxfA3 VAL 32 HG23 -0.05 0.07 -0.13 -0.04 0.95 0.81 1jxfA3 ASN 33 H -0.09 0.35 0.25 -0.55 8.53 8.49 1jxfA3 ASN 33 HA -0.01 -0.01 0.63 -0.75 4.76 4.62 1jxfA3 ASN 33 HB2 -0.11 0.11 0.18 -0.04 2.88 3.02 1jxfA3 ASN 33 HB3 -0.05 -0.00 0.00 -0.04 2.79 2.70 1jxfA3 ASN 33 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.90 1jxfA3 ASN 33 HD22 -0.02 -0.05 -0.07 -0.04 7.74 7.55 1jxfA3 ASN 34 H 0.03 0.11 0.01 -0.55 8.53 8.14 1jxfA3 ASN 34 HA -0.01 0.23 0.74 -0.75 4.76 4.96 1jxfA3 ASN 34 HB2 0.01 -0.19 -0.02 -0.04 2.88 2.64 1jxfA3 ASN 34 HB3 0.00 0.17 -0.05 -0.04 2.79 2.86 1jxfA3 ASN 34 HD21 -0.01 -0.06 -0.50 -0.04 7.03 6.42 1jxfA3 ASN 34 HD22 -0.01 0.06 -0.24 -0.04 7.74 7.51 1jxfA3 LYS 35 H 0.04 0.12 0.18 -0.55 8.42 8.21 1jxfA3 LYS 35 HA -0.03 0.22 0.74 -0.75 4.32 4.49 1jxfA3 LYS 35 HB2 -0.00 -0.09 -0.03 -0.04 1.87 1.71 1jxfA3 LYS 35 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.79 1jxfA3 LYS 35 HG2 -0.01 0.11 -0.50 -0.04 1.46 1.01 1jxfA3 LYS 35 HG3 -0.01 0.11 -0.17 -0.04 1.46 1.35 1jxfA3 LYS 35 HD2 -0.02 0.05 0.04 -0.04 1.69 1.72 1jxfA3 LYS 35 HD3 -0.04 -0.14 0.12 -0.04 1.68 1.58 1jxfA3 LYS 35 HE2 -0.03 -0.03 0.11 -0.04 2.99 3.00 1jxfA3 LYS 35 HE3 -0.02 0.07 0.03 -0.04 2.99 3.04 1jxfA3 LEU 36 H -0.07 0.16 0.10 -0.55 8.37 8.02 1jxfA3 LEU 36 HA -0.14 0.09 0.32 -0.75 4.35 3.87 1jxfA3 LEU 36 HB2 0.10 0.15 -0.03 -0.04 1.64 1.82 1jxfA3 LEU 36 HB3 -0.11 0.08 0.15 -0.04 1.64 1.72 1jxfA3 LEU 36 HG 0.00 -0.16 -0.13 -0.04 1.64 1.32 1jxfA3 LEU 36 HD13 -0.08 0.05 -0.00 -0.04 0.93 0.86 1jxfA3 LEU 36 HD23 -0.02 -0.00 -0.44 -0.04 0.89 0.39 1jxfA3 SER 37 H -0.19 -0.00 -0.04 -0.55 8.46 7.69 1jxfA3 SER 37 HA -0.40 0.14 0.30 -0.75 4.49 3.77 1jxfA3 SER 37 HB2 -0.23 0.02 0.03 -0.04 3.95 3.73 1jxfA3 SER 37 HB3 -0.18 -0.07 -0.06 -0.04 3.93 3.57 1jxfA3 PRO 38 HA -0.37 0.16 0.43 -0.51 4.44 4.16 1jxfA3 PRO 38 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.07 1jxfA3 PRO 38 HB3 -0.89 0.11 -0.00 -0.04 2.02 1.20 1jxfA3 PRO 38 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 1jxfA3 PRO 38 HG3 -0.15 0.05 0.02 -0.04 2.03 1.91 1jxfA3 PRO 38 HD2 -0.11 0.09 0.20 -0.04 3.68 3.82 1jxfA3 PRO 38 HD3 -0.28 0.12 0.26 -0.04 3.65 3.71 1jxfA3 HIS 39 H 0.01 0.18 0.16 -0.55 8.41 8.21 1jxfA3 HIS 39 HA -0.04 0.17 0.88 -0.75 4.63 4.89 1jxfA3 HIS 39 HB2 -0.06 -0.12 -0.04 -0.04 3.26 3.00 1jxfA3 HIS 39 HB3 -0.04 -0.01 -0.00 -0.04 3.20 3.10 1jxfA3 HIS 39 HD2 -0.05 -0.09 -0.08 -0.04 6.97 6.70 1jxfA3 HIS 39 HE1 0.32 -0.10 0.02 -0.04 7.75 7.95 1jxfA3 ASN 40 H 0.13 0.13 0.10 -0.55 8.53 8.35 1jxfA3 ASN 40 HA 0.31 0.26 0.86 -0.75 4.76 5.44 1jxfA3 ASN 40 HB2 0.06 0.21 0.00 -0.04 2.88 3.11 1jxfA3 ASN 40 HB3 0.14 -0.04 -0.25 -0.04 2.79 2.60 1jxfA3 ASN 40 HD21 0.07 0.13 -0.12 -0.04 7.03 7.07 1jxfA3 ASN 40 HD22 0.05 -0.10 0.07 -0.04 7.74 7.72 1jxfA3 ILE 41 H -0.00 0.29 0.09 -0.55 8.25 8.08 1jxfA3 ILE 41 HA -0.09 0.21 0.86 -0.75 4.18 4.41 1jxfA3 ILE 41 HB -0.50 -0.04 0.03 -0.04 1.89 1.33 1jxfA3 ILE 41 HG12 -1.70 0.05 -0.21 -0.04 1.49 -0.41 1jxfA3 ILE 41 HG13 -0.17 0.17 -0.21 -0.04 1.21 0.95 1jxfA3 ILE 41 HG23 -1.13 0.02 -0.23 -0.04 0.93 -0.45 1jxfA3 ILE 41 HD13 -0.30 -0.03 -0.32 -0.04 0.88 0.19 1jxfA3 VAL 42 H -0.11 0.44 0.14 -0.55 8.24 8.15 1jxfA3 VAL 42 HA -0.09 0.01 0.96 -0.75 4.13 4.26 1jxfA3 VAL 42 HB -0.01 0.01 -0.05 -0.04 2.12 2.03 1jxfA3 VAL 42 HG13 0.02 0.04 -0.15 -0.04 0.97 0.84 1jxfA3 VAL 42 HG23 0.11 0.03 0.02 -0.04 0.95 1.07 1jxfA3 PHE 43 H 0.03 0.15 0.07 -0.55 8.34 8.04 1jxfA3 PHE 43 HA -0.16 0.26 0.69 -0.75 4.62 4.65 1jxfA3 PHE 43 HB2 -0.04 0.06 -0.12 -0.04 3.15 3.01 1jxfA3 PHE 43 HB3 0.07 -0.06 -0.08 -0.04 3.06 2.96 1jxfA3 PHE 43 HD2 0.03 0.24 -0.49 -0.04 7.28 7.01 1jxfA3 PHE 43 HE2 0.42 0.11 -0.54 -0.04 7.38 7.32 1jxfA3 PHE 43 HZ 0.44 0.05 -0.25 -0.04 7.32 7.52 1jxfA3 ALA 44 H -0.26 0.45 0.22 -0.55 8.40 8.26 1jxfA3 ALA 44 HA 0.07 0.00 0.49 -0.75 4.34 4.15 1jxfA3 ALA 44 HB3 0.15 0.02 0.06 -0.04 1.41 1.60 1jxfA3 ALA 45 H 0.06 0.14 0.17 -0.55 8.40 8.22 1jxfA3 ALA 45 HA 0.00 -0.04 0.28 -0.75 4.34 3.82 1jxfA3 ALA 45 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1jxfA3 ASP 46 H -0.04 0.10 0.25 -0.55 8.40 8.17 1jxfA3 ASP 46 HA -0.00 0.17 1.03 -0.75 4.63 5.07 1jxfA3 ASP 46 HB2 0.04 0.04 0.30 -0.04 2.71 3.05 1jxfA3 ASP 46 HB3 0.01 -0.02 0.23 -0.04 2.70 2.89 1jxfA3 GLY 47 H -0.06 0.23 -0.05 -0.55 8.43 8.00 1jxfA3 GLY 47 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1jxfA3 GLY 47 HA3 -0.11 0.25 0.90 -0.51 4.01 4.54 1jxfA3 VAL 48 H -0.20 0.03 -0.25 -0.55 8.24 7.26 1jxfA3 VAL 48 HA -0.22 0.23 0.80 -0.75 4.13 4.19 1jxfA3 VAL 48 HB -0.83 0.03 -0.18 -0.04 2.12 1.10 1jxfA3 VAL 48 HG13 -0.29 -0.03 -0.14 -0.04 0.97 0.46 1jxfA3 VAL 48 HG23 -0.47 0.00 -0.05 -0.04 0.95 0.40 1jxfA3 ASP 49 H -0.10 0.09 0.08 -0.55 8.40 7.93 1jxfA3 ASP 49 HA -0.04 0.21 0.45 -0.75 4.63 4.50 1jxfA3 ASP 49 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1jxfA3 ASP 49 HB3 -0.00 -0.24 0.03 -0.04 2.70 2.45 1jxfA3 ALA 50 H -0.01 0.15 0.17 -0.55 8.40 8.17 1jxfA3 ALA 50 HA 0.01 0.22 0.63 -0.75 4.34 4.45 1jxfA3 ALA 50 HB3 0.00 0.05 0.15 -0.04 1.41 1.57 1jxfA3 ASP 51 H 0.00 0.16 0.14 -0.55 8.40 8.15 1jxfA3 ASP 51 HA 0.00 0.13 0.35 -0.75 4.63 4.36 1jxfA3 ASP 51 HB2 0.00 -0.06 0.16 -0.04 2.71 2.78 1jxfA3 ASP 51 HB3 0.00 0.08 -0.06 -0.04 2.70 2.67 1jxfA3 THR 52 H 0.02 -0.02 -0.49 -0.55 8.28 7.24 1jxfA3 THR 52 HA 0.03 0.11 0.41 -0.75 4.39 4.18 1jxfA3 THR 52 HB 0.05 -0.11 -0.06 -0.04 4.32 4.16 1jxfA3 THR 52 HG23 0.18 0.03 -0.12 -0.04 1.22 1.27 1jxfA3 ALA 53 H 0.07 0.30 -0.33 -0.55 8.40 7.89 1jxfA3 ALA 53 HA 0.10 0.01 0.43 -0.75 4.34 4.13 1jxfA3 ALA 53 HB3 0.11 0.06 0.10 -0.04 1.41 1.64 1jxfA3 ALA 54 H 0.02 0.26 -0.61 -0.55 8.40 7.52 1jxfA3 ALA 54 HA -0.00 0.03 0.44 -0.75 4.34 4.05 1jxfA3 ALA 54 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.42 1jxfA3 LYS 55 H -0.02 0.35 -0.03 -0.55 8.42 8.18 1jxfA3 LYS 55 HA -0.08 0.10 0.55 -0.75 4.32 4.14 1jxfA3 LYS 55 HB2 -0.02 0.01 0.19 -0.04 1.87 2.01 1jxfA3 LYS 55 HB3 -0.02 0.00 0.08 -0.04 1.79 1.81 1jxfA3 LYS 55 HG2 -0.03 -0.00 0.08 -0.04 1.46 1.47 1jxfA3 LYS 55 HG3 -0.04 0.01 0.08 -0.04 1.46 1.47 1jxfA3 LYS 55 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1jxfA3 LYS 55 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1jxfA3 LYS 55 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1jxfA3 LYS 55 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 1jxfA3 LEU 56 H -0.04 0.24 -0.18 -0.55 8.37 7.85 1jxfA3 LEU 56 HA 0.05 -0.00 0.50 -0.75 4.35 4.15 1jxfA3 LEU 56 HB2 -0.23 -0.00 0.10 -0.04 1.64 1.47 1jxfA3 LEU 56 HB3 -0.28 -0.05 -0.06 -0.04 1.64 1.20 1jxfA3 LEU 56 HG 0.00 -0.11 -0.11 -0.04 1.64 1.37 1jxfA3 LEU 56 HD13 -0.13 0.04 0.05 -0.04 0.93 0.85 1jxfA3 LEU 56 HD23 -1.32 -0.03 -0.16 -0.04 0.89 -0.67 1jxfA3 SER 57 H -0.00 0.18 -0.57 -0.55 8.46 7.52 1jxfA3 SER 57 HA 0.10 -0.18 0.55 -0.75 4.49 4.20 1jxfA3 SER 57 HB2 -0.01 0.12 0.32 -0.04 3.95 4.34 1jxfA3 SER 57 HB3 -0.03 -0.13 -0.01 -0.04 3.93 3.72 1jxfA3 HIS 58 H -0.07 0.38 0.42 -0.55 8.41 8.60 1jxfA3 HIS 58 HA -0.22 0.17 0.95 -0.75 4.63 4.77 1jxfA3 HIS 58 HB2 -0.36 0.13 0.20 -0.04 3.26 3.20 1jxfA3 HIS 58 HB3 -0.47 -0.27 0.14 -0.04 3.20 2.55 1jxfA3 HIS 58 HD2 -0.18 0.08 -0.18 -0.04 6.97 6.64 1jxfA3 HIS 58 HE1 -0.17 -0.06 0.10 -0.04 7.75 7.58 1jxfA3 LYS 59 H -0.13 0.28 -0.04 -0.55 8.42 7.98 1jxfA3 LYS 59 HA -0.02 0.13 0.80 -0.75 4.32 4.48 1jxfA3 LYS 59 HB2 -0.05 0.05 0.13 -0.04 1.87 1.96 1jxfA3 LYS 59 HB3 -0.01 -0.00 0.15 -0.04 1.79 1.88 1jxfA3 LYS 59 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 1jxfA3 LYS 59 HG3 -0.02 -0.03 -0.36 -0.04 1.46 1.01 1jxfA3 LYS 59 HD2 -0.04 0.03 -0.13 -0.04 1.69 1.52 1jxfA3 LYS 59 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 1jxfA3 LYS 59 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1jxfA3 LYS 59 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1jxfA3 GLY 60 H -0.12 0.20 -0.55 -0.55 8.43 7.40 1jxfA3 GLY 60 HA2 -0.01 0.18 0.83 -0.51 4.01 4.49 1jxfA3 GLY 60 HA3 -0.11 0.04 0.29 -0.51 4.01 3.73 1jxfA3 LEU 61 H 0.09 0.12 -0.11 -0.55 8.37 7.93 1jxfA3 LEU 61 HA 0.22 -0.03 0.14 -0.75 4.35 3.93 1jxfA3 LEU 61 HB2 0.41 -0.01 -0.05 -0.04 1.64 1.95 1jxfA3 LEU 61 HB3 0.19 -0.00 0.00 -0.04 1.64 1.79 1jxfA3 LEU 61 HG 0.12 -0.01 -0.01 -0.04 1.64 1.70 1jxfA3 LEU 61 HD13 0.08 0.01 -0.31 -0.04 0.93 0.67 1jxfA3 LEU 61 HD23 0.22 0.02 -0.06 -0.04 0.89 1.03 1jxfA3 ALA 62 H 0.20 0.01 0.09 -0.55 8.40 8.15 1jxfA3 ALA 62 HA 0.30 0.23 0.96 -0.75 4.34 5.07 1jxfA3 ALA 62 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1jxfA3 PHE 63 H 0.32 0.23 0.05 -0.55 8.34 8.39 1jxfA3 PHE 63 HA 0.01 0.18 0.84 -0.75 4.62 4.89 1jxfA3 PHE 63 HB2 0.02 0.03 0.01 -0.04 3.15 3.17 1jxfA3 PHE 63 HB3 0.01 0.03 0.17 -0.04 3.06 3.23 1jxfA3 PHE 63 HD2 0.02 -0.10 -0.43 -0.04 7.28 6.74 1jxfA3 PHE 63 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.22 1jxfA3 PHE 63 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1jxfA3 ALA 64 H 0.07 0.18 -0.10 -0.55 8.40 8.00 1jxfA3 ALA 64 HA 0.05 0.19 0.74 -0.75 4.34 4.56 1jxfA3 ALA 64 HB3 0.05 0.03 -0.14 -0.04 1.41 1.32 1jxfA3 ALA 65 H 0.01 0.22 0.02 -0.55 8.40 8.10 1jxfA3 ALA 65 HA -0.02 0.07 0.49 -0.75 4.34 4.13 1jxfA3 ALA 65 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1jxfA3 GLY 66 H -0.02 0.33 0.14 -0.55 8.43 8.33 1jxfA3 GLY 66 HA2 -0.02 0.06 0.26 -0.51 4.01 3.79 1jxfA3 GLY 66 HA3 -0.01 0.11 0.50 -0.51 4.01 4.10 1jxfA3 GLU 67 H -0.07 0.11 0.25 -0.55 8.60 8.34 1jxfA3 GLU 67 HA -0.05 0.25 1.06 -0.75 4.29 4.80 1jxfA3 GLU 67 HB2 -0.12 -0.05 0.17 -0.04 2.09 2.05 1jxfA3 GLU 67 HB3 -0.19 0.06 -0.00 -0.04 1.99 1.82 1jxfA3 GLU 67 HG2 0.01 -0.05 -0.34 -0.04 2.34 1.92 1jxfA3 GLU 67 HG3 0.06 -0.12 0.01 -0.04 2.34 2.26 1jxfA3 SER 68 H -0.07 0.26 0.15 -0.55 8.46 8.25 1jxfA3 SER 68 HA -0.23 0.15 0.96 -0.75 4.49 4.62 1jxfA3 SER 68 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.93 1jxfA3 SER 68 HB3 -0.02 0.14 0.18 -0.04 3.93 4.18 1jxfA3 PHE 69 H -0.17 0.10 0.14 -0.55 8.34 7.85 1jxfA3 PHE 69 HA -0.10 0.16 0.79 -0.75 4.62 4.71 1jxfA3 PHE 69 HB2 -0.35 -0.02 0.00 -0.04 3.15 2.75 1jxfA3 PHE 69 HB3 -1.36 0.11 0.10 -0.04 3.06 1.86 1jxfA3 PHE 69 HD2 -0.27 0.04 -0.13 -0.04 7.28 6.87 1jxfA3 PHE 69 HE2 -0.04 -0.06 -0.04 -0.04 7.38 7.21 1jxfA3 PHE 69 HZ 0.02 0.22 -0.11 -0.04 7.32 7.41 1jxfA3 THR 70 H 0.22 0.22 0.24 -0.55 8.28 8.42 1jxfA3 THR 70 HA 0.25 0.45 1.04 -0.75 4.39 5.38 1jxfA3 THR 70 HB 0.15 -0.02 0.01 -0.04 4.32 4.42 1jxfA3 THR 70 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.16 1jxfA3 SER 71 H 0.15 0.31 0.30 -0.55 8.46 8.66 1jxfA3 SER 71 HA 0.20 0.24 0.81 -0.75 4.49 4.98 1jxfA3 SER 71 HB2 0.36 0.03 0.03 -0.04 3.95 4.33 1jxfA3 SER 71 HB3 0.52 0.10 -0.24 -0.04 3.93 4.28 1jxfA3 THR 72 H 0.10 0.23 0.05 -0.55 8.28 8.11 1jxfA3 THR 72 HA 0.07 0.13 0.68 -0.75 4.39 4.51 1jxfA3 THR 72 HB 0.04 -0.04 0.16 -0.04 4.32 4.45 1jxfA3 THR 72 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 1jxfA3 PHE 73 H 0.18 0.63 0.40 -0.55 8.34 8.99 1jxfA3 PHE 73 HA -0.13 0.09 0.58 -0.75 4.62 4.41 1jxfA3 PHE 73 HB2 -0.02 0.16 -0.07 -0.04 3.15 3.19 1jxfA3 PHE 73 HB3 -0.01 -0.04 0.11 -0.04 3.06 3.08 1jxfA3 PHE 73 HD2 -0.06 -0.05 -0.42 -0.04 7.28 6.71 1jxfA3 PHE 73 HE2 0.09 0.02 -0.19 -0.04 7.38 7.26 1jxfA3 PHE 73 HZ 0.35 0.05 -0.18 -0.04 7.32 7.50 1jxfA3 THR 74 H 0.07 0.31 -0.39 -0.55 8.28 7.72 1jxfA3 THR 74 HA 0.06 -0.06 0.61 -0.75 4.39 4.25 1jxfA3 THR 74 HB 0.04 -0.00 0.09 -0.04 4.32 4.40 1jxfA3 THR 74 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.10 1jxfA3 GLU 75 H 0.04 0.06 0.03 -0.55 8.60 8.19 1jxfA3 GLU 75 HA 0.03 0.15 0.41 -0.75 4.29 4.12 1jxfA3 GLU 75 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1jxfA3 GLU 75 HB3 0.11 -0.06 0.07 -0.04 1.99 2.07 1jxfA3 GLU 75 HG2 0.01 -0.13 -0.12 -0.04 2.34 2.05 1jxfA3 GLU 75 HG3 0.00 0.18 -0.42 -0.04 2.34 2.06 1jxfA3 PRO 76 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 1jxfA3 PRO 76 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 1jxfA3 PRO 76 HB3 0.01 -0.02 -0.09 -0.04 2.02 1.89 1jxfA3 PRO 76 HG2 -0.00 -0.00 0.13 -0.04 2.03 2.12 1jxfA3 PRO 76 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1jxfA3 PRO 76 HD2 0.01 0.01 0.18 -0.04 3.68 3.83 1jxfA3 PRO 76 HD3 0.02 0.25 0.29 -0.04 3.65 4.17 1jxfA3 GLY 77 H -0.01 0.12 0.20 -0.55 8.43 8.19 1jxfA3 GLY 77 HA2 -0.11 0.19 0.59 -0.51 4.01 4.16 1jxfA3 GLY 77 HA3 -0.26 -0.07 0.22 -0.51 4.01 3.39 1jxfA3 THR 78 H -0.35 0.15 -0.04 -0.55 8.28 7.50 1jxfA3 THR 78 HA -0.08 0.39 1.04 -0.75 4.39 4.99 1jxfA3 THR 78 HB -0.11 -0.04 0.17 -0.04 4.32 4.30 1jxfA3 THR 78 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 1jxfA3 TYR 79 H 0.04 0.18 0.01 -0.55 8.29 7.96 1jxfA3 TYR 79 HA -0.15 0.07 0.71 -0.75 4.56 4.45 1jxfA3 TYR 79 HB2 -0.67 0.00 -0.01 -0.04 3.06 2.34 1jxfA3 TYR 79 HB3 -1.81 0.03 -0.16 -0.04 2.98 1.01 1jxfA3 TYR 79 HD2 -0.52 0.03 -0.17 -0.04 7.15 6.44 1jxfA3 TYR 79 HE2 -0.25 0.08 -0.19 -0.04 6.85 6.45 1jxfA3 THR 80 H 0.28 0.18 0.13 -0.55 8.28 8.32 1jxfA3 THR 80 HA 0.28 0.33 1.15 -0.75 4.39 5.40 1jxfA3 THR 80 HB 0.10 0.01 0.23 -0.04 4.32 4.62 1jxfA3 THR 80 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 1jxfA3 TYR 81 H -0.04 0.40 0.14 -0.55 8.29 8.24 1jxfA3 TYR 81 HA -0.70 0.30 1.05 -0.75 4.56 4.45 1jxfA3 TYR 81 HB2 -0.94 -0.05 -0.23 -0.04 3.06 1.80 1jxfA3 TYR 81 HB3 -2.81 -0.06 -0.25 -0.04 2.98 -0.18 1jxfA3 TYR 81 HD2 -0.06 -0.02 -0.27 -0.04 7.15 6.76 1jxfA3 TYR 81 HE2 0.41 0.10 -0.28 -0.04 6.85 7.04 1jxfA3 TYR 82 H -0.71 0.43 0.32 -0.55 8.29 7.78 1jxfA3 TYR 82 HA -0.60 0.15 0.81 -0.75 4.56 4.17 1jxfA3 TYR 82 HB2 -0.00 0.15 0.29 -0.04 3.06 3.46 1jxfA3 TYR 82 HB3 -0.18 -0.05 0.10 -0.04 2.98 2.80 1jxfA3 TYR 82 HD2 -0.02 -0.04 -0.37 -0.04 7.15 6.68 1jxfA3 TYR 82 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 1jxfA3 CYS 83 H 0.47 0.59 0.20 -0.55 8.50 9.21 1jxfA3 CYS 83 HA 0.24 0.13 0.68 -0.75 4.58 4.87 1jxfA3 CYS 83 HB2 0.32 0.12 0.11 -0.04 2.97 3.48 1jxfA3 CYS 83 HB3 0.13 -0.19 -0.01 -0.04 2.97 2.85 1jxfA3 GLU 84 H 0.09 0.14 0.15 -0.55 8.60 8.44 1jxfA3 GLU 84 HA 0.11 0.11 0.37 -0.75 4.29 4.13 1jxfA3 GLU 84 HB2 0.08 -0.02 0.11 -0.04 2.09 2.22 1jxfA3 GLU 84 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 1jxfA3 GLU 84 HG2 0.09 0.02 0.05 -0.04 2.34 2.45 1jxfA3 GLU 84 HG3 0.10 -0.00 -0.01 -0.04 2.34 2.39 1jxfA3 PRO 85 HA 0.01 0.14 0.51 -0.51 4.44 4.58 1jxfA3 PRO 85 HB2 -0.02 0.09 -0.03 -0.04 2.28 2.27 1jxfA3 PRO 85 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 1jxfA3 PRO 85 HG2 -0.78 0.17 0.00 -0.04 2.03 1.38 1jxfA3 PRO 85 HG3 -0.13 0.03 0.01 -0.04 2.03 1.89 1jxfA3 PRO 85 HD2 -0.21 -0.03 0.02 -0.04 3.68 3.42 1jxfA3 PRO 85 HD3 -0.05 0.05 0.15 -0.04 3.65 3.76 1jxfA3 HIS 86 H -0.15 0.05 -0.73 -0.55 8.41 7.04 1jxfA3 HIS 86 HA 0.03 0.21 0.80 -0.75 4.63 4.92 1jxfA3 HIS 86 HB2 0.11 -0.01 0.17 -0.04 3.26 3.50 1jxfA3 HIS 86 HB3 0.06 0.01 0.08 -0.04 3.20 3.30 1jxfA3 HIS 86 HD2 0.02 0.28 -0.67 -0.04 6.97 6.56 1jxfA3 HIS 86 HE1 -0.17 0.24 -0.01 -0.04 7.75 7.76 1jxfA3 ARG 87 H 0.02 0.23 -0.27 -0.55 8.46 7.89 1jxfA3 ARG 87 HA -0.09 0.12 0.66 -0.75 4.34 4.29 1jxfA3 ARG 87 HB2 -0.48 -0.06 0.05 -0.04 1.90 1.37 1jxfA3 ARG 87 HB3 -0.21 0.08 0.14 -0.04 1.80 1.77 1jxfA3 ARG 87 HG2 -0.05 0.19 0.09 -0.04 1.67 1.86 1jxfA3 ARG 87 HG3 -0.08 -0.05 -0.10 -0.04 1.67 1.40 1jxfA3 ARG 87 HD2 -0.19 -0.04 -0.00 -0.04 3.22 2.95 1jxfA3 ARG 87 HD3 -0.05 0.02 0.03 -0.04 3.22 3.18 1jxfA3 GLY 88 H 0.00 0.12 -0.19 -0.55 8.43 7.81 1jxfA3 GLY 88 HA2 -0.03 0.22 0.78 -0.51 4.01 4.47 1jxfA3 GLY 88 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 1jxfA3 ALA 89 H 0.04 0.07 -0.41 -0.55 8.40 7.55 1jxfA3 ALA 89 HA 0.02 0.23 0.90 -0.75 4.34 4.74 1jxfA3 ALA 89 HB3 0.05 0.02 -0.03 -0.04 1.41 1.42 1jxfA3 GLY 90 H 0.08 0.01 0.10 -0.55 8.43 8.08 1jxfA3 GLY 90 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 1jxfA3 GLY 90 HA3 0.04 0.18 0.75 -0.51 4.01 4.48 1jxfA3 MET 91 H 0.13 0.15 0.17 -0.55 8.47 8.37 1jxfA3 MET 91 HA 0.31 0.20 1.03 -0.75 4.52 5.30 1jxfA3 MET 91 HB2 0.23 -0.05 0.07 -0.04 2.15 2.36 1jxfA3 MET 91 HB3 0.42 -0.14 0.26 -0.04 2.03 2.53 1jxfA3 MET 91 HG2 0.08 -0.01 0.05 -0.04 2.63 2.71 1jxfA3 MET 91 HG3 0.06 0.14 -0.06 -0.04 2.56 2.66 1jxfA3 MET 91 HE3 -0.77 -0.06 -0.24 -0.04 2.10 0.98 1jxfA3 VAL 92 H 0.17 0.31 0.23 -0.55 8.24 8.40 1jxfA3 VAL 92 HA -0.46 0.13 0.91 -0.75 4.13 3.95 1jxfA3 VAL 92 HB 0.02 0.04 -0.07 -0.04 2.12 2.07 1jxfA3 VAL 92 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1jxfA3 VAL 92 HG23 -0.09 0.02 -0.06 -0.04 0.95 0.78 1jxfA3 GLY 93 H -0.74 0.43 0.32 -0.55 8.43 7.89 1jxfA3 GLY 93 HA2 -0.32 0.07 0.83 -0.51 4.01 4.09 1jxfA3 GLY 93 HA3 -1.17 0.05 0.37 -0.51 4.01 2.76 1jxfA3 LYS 94 H -0.01 0.70 0.40 -0.55 8.42 8.97 1jxfA3 LYS 94 HA 0.11 0.17 1.12 -0.75 4.32 4.97 1jxfA3 LYS 94 HB2 0.02 -0.06 0.01 -0.04 1.87 1.80 1jxfA3 LYS 94 HB3 0.07 -0.04 0.03 -0.04 1.79 1.81 1jxfA3 LYS 94 HG2 0.08 0.03 0.12 -0.04 1.46 1.64 1jxfA3 LYS 94 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.43 1jxfA3 LYS 94 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.58 1jxfA3 LYS 94 HD3 0.04 0.05 -0.06 -0.04 1.68 1.67 1jxfA3 LYS 94 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 1jxfA3 LYS 94 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1jxfA3 VAL 95 H 0.21 0.39 0.33 -0.55 8.24 8.62 1jxfA3 VAL 95 HA 0.26 0.19 0.99 -0.75 4.13 4.81 1jxfA3 VAL 95 HB 0.38 0.12 0.10 -0.04 2.12 2.68 1jxfA3 VAL 95 HG13 -0.16 -0.04 -0.18 -0.04 0.97 0.55 1jxfA3 VAL 95 HG23 0.82 0.03 -0.21 -0.04 0.95 1.54 1jxfA3 VAL 96 H 0.13 0.44 0.22 -0.55 8.24 8.48 1jxfA3 VAL 96 HA 0.01 0.28 0.99 -0.75 4.13 4.66 1jxfA3 VAL 96 HB 0.06 0.00 0.06 -0.04 2.12 2.20 1jxfA3 VAL 96 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1jxfA3 VAL 96 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 1jxfA3 VAL 97 H -0.03 0.31 0.19 -0.55 8.24 8.17 1jxfA3 VAL 97 HA 0.08 0.09 0.65 -0.75 4.13 4.20 1jxfA3 VAL 97 HB -0.03 -0.21 0.14 -0.04 2.12 1.99 1jxfA3 VAL 97 HG13 0.06 0.06 -0.31 -0.04 0.97 0.74 1jxfA3 VAL 97 HG23 -0.36 -0.03 -0.11 -0.04 0.95 0.41 1jxfA3 ASP 98 H 0.06 0.39 -0.05 -0.55 8.40 8.25 1jxfA3 ASP 98 HA 0.02 0.22 0.69 -0.75 4.63 4.80 1jxfA3 ASP 98 HB2 0.04 0.15 -0.12 -0.04 2.71 2.73 1jxfA3 ASP 98 HB3 0.03 -0.08 0.04 -0.04 2.70 2.64