============================================================================= 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 5.268 -0.787 2.602 -99.200 -91.000 TRP 31 1.040 0.558 1.519 -2.700 -99.200 -91.000 TRP6 31 1.020 -1.711 2.120 -2.627 -99.200 -91.000 HIS 39 0.900 8.290 -5.645 -1.487 -99.200 -91.000 PHE 43 1.000 -4.588 -1.007 0.741 -99.200 -91.000 HIS 58 0.900 -4.025 -2.890 -5.220 -99.200 -91.000 PHE 63 1.000 7.312 -12.705 -9.351 -99.200 -91.000 PHE 69 1.000 -0.130 -3.893 -7.322 -99.200 -91.000 PHE 73 1.000 -6.098 5.772 -0.140 -99.200 -91.000 TYR 79 0.840 -9.494 2.409 4.186 -99.200 -91.000 TYR 81 0.840 0.102 1.095 2.625 -99.200 -91.000 TYR 82 0.840 -0.403 -6.148 7.069 -99.200 -91.000 HIS 86 0.900 9.559 -8.833 2.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA19 ALA 1 H -0.01 0.00 0.13 -0.55 8.40 7.97 1jxfA19 ALA 1 HA -0.02 -0.10 0.18 -0.75 4.34 3.65 1jxfA19 ALA 1 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.37 1jxfA19 ASN 2 H -0.05 0.07 0.08 -0.55 8.53 8.08 1jxfA19 ASN 2 HA -0.06 0.06 0.62 -0.75 4.76 4.62 1jxfA19 ASN 2 HB2 -0.09 0.06 -0.06 -0.04 2.88 2.75 1jxfA19 ASN 2 HB3 -0.13 0.24 0.10 -0.04 2.79 2.97 1jxfA19 ASN 2 HD21 -0.05 0.05 -0.01 -0.04 7.03 6.98 1jxfA19 ASN 2 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1jxfA19 ALA 3 H -0.17 0.32 0.31 -0.55 8.40 8.31 1jxfA19 ALA 3 HA -0.11 0.15 0.63 -0.75 4.34 4.26 1jxfA19 ALA 3 HB3 -0.16 0.02 0.06 -0.04 1.41 1.28 1jxfA19 THR 4 H -0.16 0.25 0.21 -0.55 8.28 8.04 1jxfA19 THR 4 HA -0.33 0.26 0.91 -0.75 4.39 4.48 1jxfA19 THR 4 HB -0.10 -0.02 0.04 -0.04 4.32 4.19 1jxfA19 THR 4 HG23 -0.10 -0.02 -0.12 -0.04 1.22 0.94 1jxfA19 VAL 5 H -0.47 0.67 0.24 -0.55 8.24 8.13 1jxfA19 VAL 5 HA -0.10 0.20 0.77 -0.75 4.13 4.25 1jxfA19 VAL 5 HB -0.88 -0.10 -0.07 -0.04 2.12 1.03 1jxfA19 VAL 5 HG13 0.31 0.05 -0.31 -0.04 0.97 0.99 1jxfA19 VAL 5 HG23 -0.12 0.02 -0.36 -0.04 0.95 0.45 1jxfA19 LYS 6 H -0.01 0.38 0.18 -0.55 8.42 8.41 1jxfA19 LYS 6 HA 0.06 -0.14 0.71 -0.75 4.32 4.20 1jxfA19 LYS 6 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.81 1jxfA19 LYS 6 HB3 0.01 0.09 -0.03 -0.04 1.79 1.83 1jxfA19 LYS 6 HG2 -0.02 -0.11 -0.05 -0.04 1.46 1.24 1jxfA19 LYS 6 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 1jxfA19 LYS 6 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1jxfA19 LYS 6 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.53 1jxfA19 LYS 6 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 1jxfA19 LYS 6 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.88 1jxfA19 MET 7 H 0.11 0.94 0.34 -0.55 8.47 9.31 1jxfA19 MET 7 HA -0.11 0.09 0.75 -0.75 4.52 4.49 1jxfA19 MET 7 HB2 0.18 -0.03 0.03 -0.04 2.15 2.29 1jxfA19 MET 7 HB3 -0.00 -0.04 0.13 -0.04 2.03 2.08 1jxfA19 MET 7 HG2 0.05 0.01 -0.09 -0.04 2.63 2.57 1jxfA19 MET 7 HG3 0.42 -0.02 -0.15 -0.04 2.56 2.78 1jxfA19 MET 7 HE3 0.26 -0.01 -0.26 -0.04 2.10 2.05 1jxfA19 GLY 8 H -0.26 0.26 -0.07 -0.55 8.43 7.82 1jxfA19 GLY 8 HA2 -0.15 -0.29 0.51 -0.51 4.01 3.57 1jxfA19 GLY 8 HA3 -0.04 0.21 0.71 -0.51 4.01 4.38 1jxfA19 SER 9 H -0.04 0.16 0.35 -0.55 8.46 8.39 1jxfA19 SER 9 HA -0.01 0.08 0.30 -0.75 4.49 4.10 1jxfA19 SER 9 HB2 -0.01 0.02 0.09 -0.04 3.95 4.02 1jxfA19 SER 9 HB3 -0.02 0.26 0.26 -0.04 3.93 4.39 1jxfA19 ASP 10 H -0.01 0.14 0.04 -0.55 8.40 8.02 1jxfA19 ASP 10 HA -0.00 0.10 0.43 -0.75 4.63 4.41 1jxfA19 ASP 10 HB2 -0.01 0.03 0.15 -0.04 2.71 2.85 1jxfA19 ASP 10 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 1jxfA19 SER 11 H -0.00 0.60 -0.06 -0.55 8.46 8.45 1jxfA19 SER 11 HA -0.01 -0.10 0.24 -0.75 4.49 3.86 1jxfA19 SER 11 HB2 -0.01 -0.03 -0.16 -0.04 3.95 3.71 1jxfA19 SER 11 HB3 -0.01 0.29 0.08 -0.04 3.93 4.25 1jxfA19 GLY 12 H -0.01 0.07 -0.20 -0.55 8.43 7.73 1jxfA19 GLY 12 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1jxfA19 GLY 12 HA3 -0.01 0.12 0.35 -0.51 4.01 3.96 1jxfA19 ALA 13 H -0.01 0.21 -0.01 -0.55 8.40 8.04 1jxfA19 ALA 13 HA -0.02 0.17 0.75 -0.75 4.34 4.48 1jxfA19 ALA 13 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.32 1jxfA19 LEU 14 H -0.03 0.22 0.09 -0.55 8.37 8.10 1jxfA19 LEU 14 HA -0.04 -0.02 0.65 -0.75 4.35 4.20 1jxfA19 LEU 14 HB2 0.01 0.04 0.08 -0.04 1.64 1.72 1jxfA19 LEU 14 HB3 0.03 0.04 0.12 -0.04 1.64 1.79 1jxfA19 LEU 14 HG -0.04 0.01 0.21 -0.04 1.64 1.78 1jxfA19 LEU 14 HD13 -0.13 0.00 0.01 -0.04 0.93 0.78 1jxfA19 LEU 14 HD23 -0.14 0.00 0.06 -0.04 0.89 0.78 1jxfA19 VAL 15 H -0.10 0.07 0.40 -0.55 8.24 8.06 1jxfA19 VAL 15 HA 0.01 0.18 0.83 -0.75 4.13 4.40 1jxfA19 VAL 15 HB 0.04 0.06 -0.02 -0.04 2.12 2.16 1jxfA19 VAL 15 HG13 0.02 0.05 -0.15 -0.04 0.97 0.84 1jxfA19 VAL 15 HG23 -0.01 -0.04 0.01 -0.04 0.95 0.86 1jxfA19 PHE 16 H 0.29 0.21 0.18 -0.55 8.34 8.46 1jxfA19 PHE 16 HA 0.08 0.13 0.63 -0.75 4.62 4.70 1jxfA19 PHE 16 HB2 -0.00 0.12 0.29 -0.04 3.15 3.52 1jxfA19 PHE 16 HB3 0.09 0.09 -0.03 -0.04 3.06 3.17 1jxfA19 PHE 16 HD2 0.20 0.02 -0.05 -0.04 7.28 7.41 1jxfA19 PHE 16 HE2 0.15 0.01 -0.26 -0.04 7.38 7.24 1jxfA19 PHE 16 HZ 0.04 -0.01 -0.20 -0.04 7.32 7.10 1jxfA19 GLU 17 H 0.10 0.43 0.18 -0.55 8.60 8.76 1jxfA19 GLU 17 HA 0.09 -0.12 0.83 -0.75 4.29 4.33 1jxfA19 GLU 17 HB2 0.03 0.03 -0.13 -0.04 2.09 1.98 1jxfA19 GLU 17 HB3 0.03 0.02 -0.01 -0.04 1.99 1.98 1jxfA19 GLU 17 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1jxfA19 GLU 17 HG3 0.05 -0.06 0.20 -0.04 2.34 2.49 1jxfA19 PRO 18 HA 0.05 -0.01 0.50 -0.51 4.44 4.47 1jxfA19 PRO 18 HB2 0.04 0.26 0.07 -0.04 2.28 2.61 1jxfA19 PRO 18 HB3 0.02 -0.00 0.16 -0.04 2.02 2.16 1jxfA19 PRO 18 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1jxfA19 PRO 18 HG3 -0.01 0.00 0.16 -0.04 2.03 2.14 1jxfA19 PRO 18 HD2 -0.03 0.16 0.48 -0.04 3.68 4.26 1jxfA19 PRO 18 HD3 -0.02 0.07 0.39 -0.04 3.65 4.05 1jxfA19 SER 19 H 0.07 0.12 0.27 -0.55 8.46 8.38 1jxfA19 SER 19 HA 0.14 0.09 0.33 -0.75 4.49 4.29 1jxfA19 SER 19 HB2 0.01 -0.01 0.16 -0.04 3.95 4.08 1jxfA19 SER 19 HB3 0.06 0.06 0.28 -0.04 3.93 4.28 1jxfA19 THR 20 H 0.06 0.09 -0.37 -0.55 8.28 7.51 1jxfA19 THR 20 HA 0.15 0.38 0.78 -0.75 4.39 4.95 1jxfA19 THR 20 HB 0.03 -0.06 -0.28 -0.04 4.32 3.97 1jxfA19 THR 20 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 1jxfA19 VAL 21 H 0.13 0.26 0.27 -0.55 8.24 8.35 1jxfA19 VAL 21 HA 0.05 0.17 0.80 -0.75 4.13 4.40 1jxfA19 VAL 21 HB 0.02 0.00 0.13 -0.04 2.12 2.23 1jxfA19 VAL 21 HG13 0.01 0.08 -0.35 -0.04 0.97 0.66 1jxfA19 VAL 21 HG23 0.08 -0.04 -0.14 -0.04 0.95 0.81 1jxfA19 THR 22 H 0.05 0.20 0.11 -0.55 8.28 8.09 1jxfA19 THR 22 HA 0.09 0.44 1.03 -0.75 4.39 5.20 1jxfA19 THR 22 HB 0.04 -0.04 0.12 -0.04 4.32 4.39 1jxfA19 THR 22 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1jxfA19 ILE 23 H 0.15 0.39 0.25 -0.55 8.25 8.50 1jxfA19 ILE 23 HA 0.05 0.21 0.96 -0.75 4.18 4.65 1jxfA19 ILE 23 HB 0.04 -0.11 0.22 -0.04 1.89 2.00 1jxfA19 ILE 23 HG12 0.35 -0.04 -0.01 -0.04 1.49 1.75 1jxfA19 ILE 23 HG13 0.27 0.13 -0.02 -0.04 1.21 1.56 1jxfA19 ILE 23 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 1jxfA19 ILE 23 HD13 0.00 -0.00 -0.12 -0.04 0.88 0.71 1jxfA19 LYS 24 H 0.05 0.07 0.18 -0.55 8.42 8.16 1jxfA19 LYS 24 HA 0.05 0.30 0.55 -0.75 4.32 4.47 1jxfA19 LYS 24 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1jxfA19 LYS 24 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 1jxfA19 LYS 24 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 1jxfA19 LYS 24 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1jxfA19 LYS 24 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1jxfA19 LYS 24 HD3 0.03 0.11 0.03 -0.04 1.68 1.81 1jxfA19 LYS 24 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1jxfA19 LYS 24 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1jxfA19 ALA 25 H 0.05 0.26 0.14 -0.55 8.40 8.31 1jxfA19 ALA 25 HA 0.09 0.31 0.85 -0.75 4.34 4.85 1jxfA19 ALA 25 HB3 0.05 -0.02 0.14 -0.04 1.41 1.53 1jxfA19 GLY 26 H 0.10 0.48 0.08 -0.55 8.43 8.54 1jxfA19 GLY 26 HA2 0.05 -0.06 0.27 -0.51 4.01 3.76 1jxfA19 GLY 26 HA3 0.04 0.13 0.66 -0.51 4.01 4.33 1jxfA19 GLU 27 H 0.06 0.10 -0.15 -0.55 8.60 8.06 1jxfA19 GLU 27 HA 0.00 0.13 0.47 -0.75 4.29 4.15 1jxfA19 GLU 27 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 1jxfA19 GLU 27 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1jxfA19 GLU 27 HG2 -0.06 0.04 0.20 -0.04 2.34 2.48 1jxfA19 GLU 27 HG3 -0.02 0.02 0.11 -0.04 2.34 2.41 1jxfA19 GLU 28 H -0.08 0.11 0.21 -0.55 8.60 8.30 1jxfA19 GLU 28 HA -0.17 0.09 1.14 -0.75 4.29 4.60 1jxfA19 GLU 28 HB2 -0.05 0.09 0.17 -0.04 2.09 2.26 1jxfA19 GLU 28 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.85 1jxfA19 GLU 28 HG2 -0.09 -0.09 -0.15 -0.04 2.34 1.97 1jxfA19 GLU 28 HG3 -0.04 0.09 -0.07 -0.04 2.34 2.28 1jxfA19 VAL 29 H -0.22 0.37 0.40 -0.55 8.24 8.24 1jxfA19 VAL 29 HA -0.41 0.26 0.95 -0.75 4.13 4.18 1jxfA19 VAL 29 HB -0.64 -0.05 -0.03 -0.04 2.12 1.36 1jxfA19 VAL 29 HG13 -1.41 0.00 -0.27 -0.04 0.97 -0.74 1jxfA19 VAL 29 HG23 -1.47 0.01 -0.20 -0.04 0.95 -0.75 1jxfA19 LYS 30 H -0.45 0.40 0.20 -0.55 8.42 8.01 1jxfA19 LYS 30 HA 0.14 0.37 1.05 -0.75 4.32 5.13 1jxfA19 LYS 30 HB2 -0.07 -0.06 -0.17 -0.04 1.87 1.54 1jxfA19 LYS 30 HB3 -0.09 -0.05 0.04 -0.04 1.79 1.64 1jxfA19 LYS 30 HG2 0.06 0.16 0.08 -0.04 1.46 1.72 1jxfA19 LYS 30 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1jxfA19 LYS 30 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 1jxfA19 LYS 30 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1jxfA19 LYS 30 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1jxfA19 LYS 30 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1jxfA19 TRP 31 H 0.43 0.66 0.24 -0.55 7.97 8.75 1jxfA19 TRP 31 HA 0.02 0.37 0.91 -0.75 4.62 5.17 1jxfA19 TRP 31 HB2 0.09 -0.18 0.05 -0.04 3.23 3.15 1jxfA19 TRP 31 HB3 0.08 0.00 0.01 -0.04 3.23 3.28 1jxfA19 TRP 31 HD1 0.16 0.02 -0.14 -0.04 7.22 7.22 1jxfA19 TRP 31 HE1 -0.35 0.01 -0.18 -0.04 10.20 9.64 1jxfA19 TRP 31 HE3 0.04 0.09 -0.57 -0.04 7.59 7.11 1jxfA19 TRP 31 HZ2 -0.59 0.03 -0.19 -0.04 7.44 6.65 1jxfA19 TRP 31 HZ3 0.05 -0.11 -0.33 -0.04 7.13 6.69 1jxfA19 TRP 31 HH2 0.45 -0.01 -0.20 -0.04 7.19 7.40 1jxfA19 VAL 32 H 0.17 0.32 0.23 -0.55 8.24 8.41 1jxfA19 VAL 32 HA 0.01 0.13 0.81 -0.75 4.13 4.33 1jxfA19 VAL 32 HB 0.01 -0.06 -0.04 -0.04 2.12 1.98 1jxfA19 VAL 32 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 1jxfA19 VAL 32 HG23 -0.01 0.02 -0.27 -0.04 0.95 0.65 1jxfA19 ASN 33 H -0.02 0.15 0.11 -0.55 8.53 8.22 1jxfA19 ASN 33 HA 0.06 0.23 0.83 -0.75 4.76 5.13 1jxfA19 ASN 33 HB2 -0.03 -0.04 0.16 -0.04 2.88 2.92 1jxfA19 ASN 33 HB3 0.02 0.02 -0.13 -0.04 2.79 2.66 1jxfA19 ASN 33 HD21 -0.09 0.04 0.06 -0.04 7.03 7.00 1jxfA19 ASN 33 HD22 0.11 0.04 -0.05 -0.04 7.74 7.80 1jxfA19 ASN 34 H 0.05 0.28 0.09 -0.55 8.53 8.40 1jxfA19 ASN 34 HA 0.00 0.17 0.93 -0.75 4.76 5.11 1jxfA19 ASN 34 HB2 0.01 0.32 0.13 -0.04 2.88 3.31 1jxfA19 ASN 34 HB3 0.00 -0.16 0.08 -0.04 2.79 2.67 1jxfA19 ASN 34 HD21 0.00 0.78 -0.23 -0.04 7.03 7.54 1jxfA19 ASN 34 HD22 0.00 -0.13 -0.25 -0.04 7.74 7.32 1jxfA19 LYS 35 H 0.03 0.42 0.23 -0.55 8.42 8.54 1jxfA19 LYS 35 HA -0.02 0.16 0.67 -0.75 4.32 4.37 1jxfA19 LYS 35 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.66 1jxfA19 LYS 35 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1jxfA19 LYS 35 HG2 -0.03 0.13 0.17 -0.04 1.46 1.70 1jxfA19 LYS 35 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.42 1jxfA19 LYS 35 HD2 -0.03 0.06 0.03 -0.04 1.69 1.71 1jxfA19 LYS 35 HD3 -0.04 -0.04 0.07 -0.04 1.68 1.63 1jxfA19 LYS 35 HE2 -0.07 -0.03 0.12 -0.04 2.99 2.97 1jxfA19 LYS 35 HE3 -0.06 0.04 0.12 -0.04 2.99 3.05 1jxfA19 LEU 36 H -0.07 0.13 0.14 -0.55 8.37 8.02 1jxfA19 LEU 36 HA -0.12 0.06 0.33 -0.75 4.35 3.87 1jxfA19 LEU 36 HB2 0.08 0.20 0.40 -0.04 1.64 2.29 1jxfA19 LEU 36 HB3 -0.09 0.00 0.15 -0.04 1.64 1.66 1jxfA19 LEU 36 HG -0.02 -0.19 -0.58 -0.04 1.64 0.80 1jxfA19 LEU 36 HD13 0.03 0.02 -0.25 -0.04 0.93 0.69 1jxfA19 LEU 36 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 1jxfA19 SER 37 H -0.16 -0.03 0.02 -0.55 8.46 7.74 1jxfA19 SER 37 HA -0.31 0.14 0.35 -0.75 4.49 3.91 1jxfA19 SER 37 HB2 -0.15 -0.04 -0.07 -0.04 3.95 3.65 1jxfA19 SER 37 HB3 -0.16 -0.08 -0.08 -0.04 3.93 3.56 1jxfA19 PRO 38 HA -0.19 0.26 0.49 -0.51 4.44 4.49 1jxfA19 PRO 38 HB2 0.14 -0.07 0.02 -0.04 2.28 2.33 1jxfA19 PRO 38 HB3 -0.04 0.14 0.13 -0.04 2.02 2.20 1jxfA19 PRO 38 HG2 0.04 -0.01 0.04 -0.04 2.03 2.07 1jxfA19 PRO 38 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 1jxfA19 PRO 38 HD2 -0.07 0.07 0.22 -0.04 3.68 3.85 1jxfA19 PRO 38 HD3 -0.18 0.11 0.30 -0.04 3.65 3.84 1jxfA19 HIS 39 H 0.16 0.02 0.32 -0.55 8.41 8.37 1jxfA19 HIS 39 HA 0.10 0.14 0.92 -0.75 4.63 5.03 1jxfA19 HIS 39 HB2 0.08 -0.10 -0.04 -0.04 3.26 3.15 1jxfA19 HIS 39 HB3 0.13 0.03 -0.05 -0.04 3.20 3.27 1jxfA19 HIS 39 HD2 0.00 0.08 -0.08 -0.04 6.97 6.92 1jxfA19 HIS 39 HE1 0.37 -0.12 0.07 -0.04 7.75 8.02 1jxfA19 ASN 40 H 0.25 0.11 0.21 -0.55 8.53 8.55 1jxfA19 ASN 40 HA 0.15 0.50 1.03 -0.75 4.76 5.69 1jxfA19 ASN 40 HB2 0.12 -0.16 0.04 -0.04 2.88 2.84 1jxfA19 ASN 40 HB3 0.07 0.01 -0.04 -0.04 2.79 2.78 1jxfA19 ASN 40 HD21 0.04 0.02 -0.14 -0.04 7.03 6.91 1jxfA19 ASN 40 HD22 0.06 0.04 -0.30 -0.04 7.74 7.50 1jxfA19 ILE 41 H -0.05 0.12 -0.09 -0.55 8.25 7.68 1jxfA19 ILE 41 HA 0.05 0.24 0.72 -0.75 4.18 4.44 1jxfA19 ILE 41 HB -0.38 -0.10 0.04 -0.04 1.89 1.42 1jxfA19 ILE 41 HG12 0.09 0.22 -0.33 -0.04 1.49 1.43 1jxfA19 ILE 41 HG13 0.03 -0.08 -0.56 -0.04 1.21 0.56 1jxfA19 ILE 41 HG23 -0.54 0.02 -0.21 -0.04 0.93 0.15 1jxfA19 ILE 41 HD13 -0.52 -0.00 -0.16 -0.04 0.88 0.15 1jxfA19 VAL 42 H 0.02 0.49 0.11 -0.55 8.24 8.30 1jxfA19 VAL 42 HA 0.11 0.30 1.03 -0.75 4.13 4.81 1jxfA19 VAL 42 HB 0.00 -0.01 -0.08 -0.04 2.12 1.99 1jxfA19 VAL 42 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 1jxfA19 VAL 42 HG23 0.15 0.04 -0.09 -0.04 0.95 1.00 1jxfA19 PHE 43 H 0.33 0.17 0.14 -0.55 8.34 8.43 1jxfA19 PHE 43 HA -0.11 0.16 0.65 -0.75 4.62 4.57 1jxfA19 PHE 43 HB2 -0.06 0.04 -0.02 -0.04 3.15 3.07 1jxfA19 PHE 43 HB3 0.05 -0.07 -0.23 -0.04 3.06 2.77 1jxfA19 PHE 43 HD2 -0.07 -0.22 -0.16 -0.04 7.28 6.79 1jxfA19 PHE 43 HE2 -0.16 -0.10 -0.14 -0.04 7.38 6.93 1jxfA19 PHE 43 HZ -0.85 -0.11 -0.17 -0.04 7.32 6.16 1jxfA19 ALA 44 H -0.35 0.57 0.30 -0.55 8.40 8.38 1jxfA19 ALA 44 HA 0.02 0.03 0.55 -0.75 4.34 4.18 1jxfA19 ALA 44 HB3 -0.05 -0.00 0.08 -0.04 1.41 1.39 1jxfA19 ALA 45 H 0.06 0.21 0.16 -0.55 8.40 8.28 1jxfA19 ALA 45 HA 0.05 -0.06 0.28 -0.75 4.34 3.86 1jxfA19 ALA 45 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1jxfA19 ASP 46 H -0.03 0.08 0.28 -0.55 8.40 8.18 1jxfA19 ASP 46 HA -0.01 0.19 1.05 -0.75 4.63 5.10 1jxfA19 ASP 46 HB2 -0.02 -0.09 0.30 -0.04 2.71 2.86 1jxfA19 ASP 46 HB3 -0.02 -0.03 0.16 -0.04 2.70 2.77 1jxfA19 GLY 47 H -0.05 0.26 -0.04 -0.55 8.43 8.05 1jxfA19 GLY 47 HA2 -0.06 0.00 0.38 -0.51 4.01 3.82 1jxfA19 GLY 47 HA3 -0.09 0.19 0.86 -0.51 4.01 4.46 1jxfA19 VAL 48 H -0.18 0.08 -0.31 -0.55 8.24 7.28 1jxfA19 VAL 48 HA -0.17 0.17 0.67 -0.75 4.13 4.04 1jxfA19 VAL 48 HB -0.76 0.26 0.04 -0.04 2.12 1.61 1jxfA19 VAL 48 HG13 -0.14 -0.05 -0.12 -0.04 0.97 0.63 1jxfA19 VAL 48 HG23 -0.35 -0.01 -0.05 -0.04 0.95 0.50 1jxfA19 ASP 49 H -0.03 0.07 0.10 -0.55 8.40 7.99 1jxfA19 ASP 49 HA -0.01 0.21 0.45 -0.75 4.63 4.53 1jxfA19 ASP 49 HB2 0.03 0.00 0.11 -0.04 2.71 2.82 1jxfA19 ASP 49 HB3 0.02 -0.22 0.06 -0.04 2.70 2.52 1jxfA19 ALA 50 H 0.01 0.14 0.17 -0.55 8.40 8.17 1jxfA19 ALA 50 HA 0.03 0.21 0.60 -0.75 4.34 4.42 1jxfA19 ALA 50 HB3 0.01 0.03 0.13 -0.04 1.41 1.53 1jxfA19 ASP 51 H 0.01 0.10 0.10 -0.55 8.40 8.07 1jxfA19 ASP 51 HA -0.00 0.15 0.34 -0.75 4.63 4.37 1jxfA19 ASP 51 HB2 0.01 -0.07 0.16 -0.04 2.71 2.76 1jxfA19 ASP 51 HB3 0.00 0.08 -0.06 -0.04 2.70 2.68 1jxfA19 THR 52 H 0.03 0.02 -0.24 -0.55 8.28 7.54 1jxfA19 THR 52 HA 0.02 0.11 0.32 -0.75 4.39 4.08 1jxfA19 THR 52 HB 0.11 -0.11 -0.01 -0.04 4.32 4.27 1jxfA19 THR 52 HG23 0.22 0.03 -0.13 -0.04 1.22 1.31 1jxfA19 ALA 53 H 0.15 0.28 -0.36 -0.55 8.40 7.92 1jxfA19 ALA 53 HA 0.13 -0.01 0.32 -0.75 4.34 4.02 1jxfA19 ALA 53 HB3 0.20 0.05 0.04 -0.04 1.41 1.66 1jxfA19 ALA 54 H 0.01 0.50 -0.41 -0.55 8.40 7.95 1jxfA19 ALA 54 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1jxfA19 ALA 54 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1jxfA19 LYS 55 H -0.09 0.54 -0.46 -0.55 8.42 7.85 1jxfA19 LYS 55 HA -0.16 0.13 0.77 -0.75 4.32 4.30 1jxfA19 LYS 55 HB2 -0.07 -0.02 0.10 -0.04 1.87 1.83 1jxfA19 LYS 55 HB3 -0.11 0.01 0.10 -0.04 1.79 1.74 1jxfA19 LYS 55 HG2 -0.10 -0.06 0.04 -0.04 1.46 1.30 1jxfA19 LYS 55 HG3 -0.11 0.04 0.14 -0.04 1.46 1.48 1jxfA19 LYS 55 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.56 1jxfA19 LYS 55 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1jxfA19 LYS 55 HE2 -0.07 0.06 0.01 -0.04 2.99 2.95 1jxfA19 LYS 55 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1jxfA19 LEU 56 H -0.26 0.22 0.01 -0.55 8.37 7.78 1jxfA19 LEU 56 HA -0.54 0.05 0.69 -0.75 4.35 3.79 1jxfA19 LEU 56 HB2 -0.51 -0.03 0.05 -0.04 1.64 1.11 1jxfA19 LEU 56 HB3 -0.74 -0.06 0.01 -0.04 1.64 0.81 1jxfA19 LEU 56 HG -0.19 -0.16 -0.07 -0.04 1.64 1.18 1jxfA19 LEU 56 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.60 1jxfA19 LEU 56 HD23 -0.63 -0.00 -0.25 -0.04 0.89 -0.03 1jxfA19 SER 57 H -0.37 0.20 -0.44 -0.55 8.46 7.31 1jxfA19 SER 57 HA -0.28 -0.14 0.71 -0.75 4.49 4.03 1jxfA19 SER 57 HB2 -0.10 0.16 0.16 -0.04 3.95 4.12 1jxfA19 SER 57 HB3 -0.11 0.03 0.07 -0.04 3.93 3.88 1jxfA19 HIS 58 H 0.10 0.10 0.27 -0.55 8.41 8.33 1jxfA19 HIS 58 HA -0.32 0.16 0.75 -0.75 4.63 4.46 1jxfA19 HIS 58 HB2 -0.27 0.02 0.14 -0.04 3.26 3.12 1jxfA19 HIS 58 HB3 -0.57 -0.25 0.16 -0.04 3.20 2.49 1jxfA19 HIS 58 HD2 -0.63 0.03 -0.19 -0.04 6.97 6.13 1jxfA19 HIS 58 HE1 -0.00 -0.02 0.09 -0.04 7.75 7.77 1jxfA19 LYS 59 H -0.19 0.08 0.08 -0.55 8.42 7.84 1jxfA19 LYS 59 HA -0.05 -0.02 0.36 -0.75 4.32 3.85 1jxfA19 LYS 59 HB2 -0.08 0.04 -0.26 -0.04 1.87 1.54 1jxfA19 LYS 59 HB3 -0.03 -0.04 0.17 -0.04 1.79 1.85 1jxfA19 LYS 59 HG2 -0.01 0.00 0.22 -0.04 1.46 1.64 1jxfA19 LYS 59 HG3 -0.03 0.06 -0.06 -0.04 1.46 1.39 1jxfA19 LYS 59 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1jxfA19 LYS 59 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1jxfA19 LYS 59 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1jxfA19 LYS 59 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.90 1jxfA19 GLY 60 H -0.35 0.08 0.16 -0.55 8.43 7.77 1jxfA19 GLY 60 HA2 0.06 0.19 0.89 -0.51 4.01 4.65 1jxfA19 GLY 60 HA3 0.04 0.04 0.29 -0.51 4.01 3.88 1jxfA19 LEU 61 H 0.15 0.16 0.15 -0.55 8.37 8.29 1jxfA19 LEU 61 HA 0.23 0.12 0.65 -0.75 4.35 4.60 1jxfA19 LEU 61 HB2 0.07 -0.00 0.12 -0.04 1.64 1.79 1jxfA19 LEU 61 HB3 0.27 0.03 -0.08 -0.04 1.64 1.82 1jxfA19 LEU 61 HG 0.06 0.03 -0.03 -0.04 1.64 1.65 1jxfA19 LEU 61 HD13 0.23 0.00 -0.07 -0.04 0.93 1.05 1jxfA19 LEU 61 HD23 0.07 0.00 -0.27 -0.04 0.89 0.66 1jxfA19 ALA 62 H 0.27 0.04 0.28 -0.55 8.40 8.44 1jxfA19 ALA 62 HA 0.19 0.11 0.73 -0.75 4.34 4.61 1jxfA19 ALA 62 HB3 0.14 0.08 0.13 -0.04 1.41 1.72 1jxfA19 PHE 63 H 0.21 0.06 0.15 -0.55 8.34 8.21 1jxfA19 PHE 63 HA 0.01 0.15 0.68 -0.75 4.62 4.71 1jxfA19 PHE 63 HB2 0.03 0.01 -0.07 -0.04 3.15 3.07 1jxfA19 PHE 63 HB3 0.01 0.03 -0.10 -0.04 3.06 2.96 1jxfA19 PHE 63 HD2 0.03 -0.10 -0.50 -0.04 7.28 6.66 1jxfA19 PHE 63 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 1jxfA19 PHE 63 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1jxfA19 ALA 64 H 0.15 0.08 0.13 -0.55 8.40 8.22 1jxfA19 ALA 64 HA 0.06 0.16 0.71 -0.75 4.34 4.52 1jxfA19 ALA 64 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 1jxfA19 ALA 65 H 0.02 0.21 0.11 -0.55 8.40 8.19 1jxfA19 ALA 65 HA -0.00 0.00 0.31 -0.75 4.34 3.90 1jxfA19 ALA 65 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1jxfA19 GLY 66 H -0.02 0.01 0.37 -0.55 8.43 8.25 1jxfA19 GLY 66 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 1jxfA19 GLY 66 HA3 -0.02 0.16 0.75 -0.51 4.01 4.39 1jxfA19 GLU 67 H -0.07 0.03 0.19 -0.55 8.60 8.20 1jxfA19 GLU 67 HA -0.13 0.25 1.06 -0.75 4.29 4.71 1jxfA19 GLU 67 HB2 -0.08 0.01 0.15 -0.04 2.09 2.12 1jxfA19 GLU 67 HB3 -0.36 -0.02 0.06 -0.04 1.99 1.62 1jxfA19 GLU 67 HG2 -0.05 0.10 -0.02 -0.04 2.34 2.33 1jxfA19 GLU 67 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 1jxfA19 SER 68 H -0.14 0.26 0.09 -0.55 8.46 8.12 1jxfA19 SER 68 HA -0.17 0.11 0.96 -0.75 4.49 4.63 1jxfA19 SER 68 HB2 0.01 0.14 0.13 -0.04 3.95 4.19 1jxfA19 SER 68 HB3 -0.03 -0.10 0.13 -0.04 3.93 3.89 1jxfA19 PHE 69 H 0.01 0.07 0.11 -0.55 8.34 7.97 1jxfA19 PHE 69 HA 0.01 0.19 0.72 -0.75 4.62 4.78 1jxfA19 PHE 69 HB2 -0.35 -0.04 -0.00 -0.04 3.15 2.72 1jxfA19 PHE 69 HB3 -1.34 0.05 0.07 -0.04 3.06 1.80 1jxfA19 PHE 69 HD2 -0.16 0.04 -0.07 -0.04 7.28 7.05 1jxfA19 PHE 69 HE2 0.00 0.07 -0.10 -0.04 7.38 7.31 1jxfA19 PHE 69 HZ 0.03 -0.03 -0.25 -0.04 7.32 7.03 1jxfA19 THR 70 H 0.45 0.27 0.21 -0.55 8.28 8.66 1jxfA19 THR 70 HA 0.47 0.29 0.78 -0.75 4.39 5.16 1jxfA19 THR 70 HB 0.16 -0.05 0.01 -0.04 4.32 4.41 1jxfA19 THR 70 HG23 0.07 -0.06 0.12 -0.04 1.22 1.31 1jxfA19 SER 71 H 0.28 0.27 0.26 -0.55 8.46 8.73 1jxfA19 SER 71 HA 0.04 0.27 0.88 -0.75 4.49 4.93 1jxfA19 SER 71 HB2 0.11 0.13 -0.15 -0.04 3.95 4.01 1jxfA19 SER 71 HB3 0.80 -0.08 -0.09 -0.04 3.93 4.52 1jxfA19 THR 72 H -0.00 0.27 0.08 -0.55 8.28 8.07 1jxfA19 THR 72 HA 0.05 0.16 0.82 -0.75 4.39 4.66 1jxfA19 THR 72 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1jxfA19 THR 72 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1jxfA19 PHE 73 H 0.19 0.50 0.21 -0.55 8.34 8.68 1jxfA19 PHE 73 HA -0.06 0.11 0.52 -0.75 4.62 4.44 1jxfA19 PHE 73 HB2 0.03 0.14 -0.06 -0.04 3.15 3.21 1jxfA19 PHE 73 HB3 0.06 0.00 0.07 -0.04 3.06 3.15 1jxfA19 PHE 73 HD2 0.02 -0.05 -0.49 -0.04 7.28 6.71 1jxfA19 PHE 73 HE2 0.23 0.00 -0.17 -0.04 7.38 7.40 1jxfA19 PHE 73 HZ 0.28 0.04 -0.15 -0.04 7.32 7.45 1jxfA19 THR 74 H 0.09 0.25 -0.62 -0.55 8.28 7.45 1jxfA19 THR 74 HA 0.08 0.01 0.37 -0.75 4.39 4.09 1jxfA19 THR 74 HB 0.04 -0.03 0.05 -0.04 4.32 4.34 1jxfA19 THR 74 HG23 0.04 0.01 -0.16 -0.04 1.22 1.06 1jxfA19 GLU 75 H 0.07 0.05 -0.05 -0.55 8.60 8.13 1jxfA19 GLU 75 HA 0.07 0.13 0.36 -0.75 4.29 4.09 1jxfA19 GLU 75 HB2 0.09 -0.05 0.07 -0.04 2.09 2.16 1jxfA19 GLU 75 HB3 0.21 -0.05 -0.06 -0.04 1.99 2.04 1jxfA19 GLU 75 HG2 0.06 0.10 -0.12 -0.04 2.34 2.34 1jxfA19 GLU 75 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 1jxfA19 PRO 76 HA 0.07 0.04 0.38 -0.51 4.44 4.42 1jxfA19 PRO 76 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1jxfA19 PRO 76 HB3 0.04 -0.10 -0.03 -0.04 2.02 1.89 1jxfA19 PRO 76 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1jxfA19 PRO 76 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 1jxfA19 PRO 76 HD2 0.04 0.02 0.19 -0.04 3.68 3.88 1jxfA19 PRO 76 HD3 0.05 0.23 0.24 -0.04 3.65 4.13 1jxfA19 GLY 77 H 0.03 0.20 0.18 -0.55 8.43 8.30 1jxfA19 GLY 77 HA2 -0.07 0.09 0.34 -0.51 4.01 3.86 1jxfA19 GLY 77 HA3 -0.16 -0.03 0.36 -0.51 4.01 3.66 1jxfA19 THR 78 H -0.39 0.19 0.06 -0.55 8.28 7.59 1jxfA19 THR 78 HA -0.08 0.24 0.80 -0.75 4.39 4.59 1jxfA19 THR 78 HB -0.07 0.03 -0.11 -0.04 4.32 4.14 1jxfA19 THR 78 HG23 -0.12 0.02 0.10 -0.04 1.22 1.18 1jxfA19 TYR 79 H 0.10 0.30 0.11 -0.55 8.29 8.25 1jxfA19 TYR 79 HA 0.02 0.10 0.91 -0.75 4.56 4.84 1jxfA19 TYR 79 HB2 0.02 -0.01 0.03 -0.04 3.06 3.06 1jxfA19 TYR 79 HB3 0.29 0.05 -0.16 -0.04 2.98 3.12 1jxfA19 TYR 79 HD2 -0.09 0.01 -0.22 -0.04 7.15 6.82 1jxfA19 TYR 79 HE2 -0.07 0.05 -0.23 -0.04 6.85 6.57 1jxfA19 THR 80 H 0.02 0.23 0.12 -0.55 8.28 8.10 1jxfA19 THR 80 HA -0.07 0.15 0.92 -0.75 4.39 4.63 1jxfA19 THR 80 HB -0.08 0.10 0.13 -0.04 4.32 4.43 1jxfA19 THR 80 HG23 -0.03 -0.03 0.01 -0.04 1.22 1.13 1jxfA19 TYR 81 H -0.45 0.27 0.06 -0.55 8.29 7.62 1jxfA19 TYR 81 HA -0.68 0.28 1.18 -0.75 4.56 4.59 1jxfA19 TYR 81 HB2 -0.77 -0.01 -0.24 -0.04 3.06 2.01 1jxfA19 TYR 81 HB3 -1.43 -0.04 -0.29 -0.04 2.98 1.18 1jxfA19 TYR 81 HD2 -0.26 0.06 -0.22 -0.04 7.15 6.69 1jxfA19 TYR 81 HE2 0.28 0.08 -0.21 -0.04 6.85 6.96 1jxfA19 TYR 82 H -0.69 0.46 0.32 -0.55 8.29 7.84 1jxfA19 TYR 82 HA -0.44 0.10 0.87 -0.75 4.56 4.33 1jxfA19 TYR 82 HB2 -0.05 0.15 0.29 -0.04 3.06 3.41 1jxfA19 TYR 82 HB3 -0.19 -0.04 0.09 -0.04 2.98 2.80 1jxfA19 TYR 82 HD2 -0.04 0.01 -0.34 -0.04 7.15 6.73 1jxfA19 TYR 82 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 1jxfA19 CYS 83 H 0.30 0.45 0.21 -0.55 8.50 8.91 1jxfA19 CYS 83 HA 0.27 0.14 0.55 -0.75 4.58 4.78 1jxfA19 CYS 83 HB2 0.39 0.13 0.11 -0.04 2.97 3.56 1jxfA19 CYS 83 HB3 0.24 -0.19 -0.20 -0.04 2.97 2.78 1jxfA19 GLU 84 H 0.14 0.06 0.10 -0.55 8.60 8.36 1jxfA19 GLU 84 HA 0.12 0.15 0.43 -0.75 4.29 4.24 1jxfA19 GLU 84 HB2 0.09 -0.08 0.09 -0.04 2.09 2.15 1jxfA19 GLU 84 HB3 0.04 0.04 -0.05 -0.04 1.99 1.98 1jxfA19 GLU 84 HG2 0.10 0.03 0.01 -0.04 2.34 2.44 1jxfA19 GLU 84 HG3 0.10 -0.01 -0.05 -0.04 2.34 2.34 1jxfA19 PRO 85 HA -0.06 0.16 0.54 -0.51 4.44 4.57 1jxfA19 PRO 85 HB2 -0.44 0.08 -0.03 -0.04 2.28 1.85 1jxfA19 PRO 85 HB3 -0.13 0.05 0.06 -0.04 2.02 1.96 1jxfA19 PRO 85 HG2 -0.64 0.12 0.08 -0.04 2.03 1.54 1jxfA19 PRO 85 HG3 -0.14 0.09 0.02 -0.04 2.03 1.96 1jxfA19 PRO 85 HD2 -0.01 -0.05 0.12 -0.04 3.68 3.70 1jxfA19 PRO 85 HD3 0.01 0.09 0.16 -0.04 3.65 3.86 1jxfA19 HIS 86 H -0.28 0.11 -0.17 -0.55 8.41 7.53 1jxfA19 HIS 86 HA 0.05 0.20 0.58 -0.75 4.63 4.70 1jxfA19 HIS 86 HB2 0.15 0.00 0.16 -0.04 3.26 3.54 1jxfA19 HIS 86 HB3 0.09 -0.00 0.08 -0.04 3.20 3.32 1jxfA19 HIS 86 HD2 0.04 0.04 -0.15 -0.04 6.97 6.86 1jxfA19 HIS 86 HE1 -0.14 0.27 0.03 -0.04 7.75 7.86 1jxfA19 ARG 87 H 0.01 0.37 -0.93 -0.55 8.46 7.35 1jxfA19 ARG 87 HA -0.07 0.17 0.47 -0.75 4.34 4.15 1jxfA19 ARG 87 HB2 -0.13 0.22 0.09 -0.04 1.90 2.04 1jxfA19 ARG 87 HB3 -0.11 -0.08 0.08 -0.04 1.80 1.66 1jxfA19 ARG 87 HG2 -0.32 -0.05 -0.29 -0.04 1.67 0.98 1jxfA19 ARG 87 HG3 -0.89 -0.02 0.01 -0.04 1.67 0.73 1jxfA19 ARG 87 HD2 -0.46 -0.04 -0.03 -0.04 3.22 2.64 1jxfA19 ARG 87 HD3 -0.22 0.05 0.01 -0.04 3.22 3.02 1jxfA19 GLY 88 H -0.03 0.19 -0.09 -0.55 8.43 7.95 1jxfA19 GLY 88 HA2 -0.04 0.18 0.74 -0.51 4.01 4.38 1jxfA19 GLY 88 HA3 -0.03 0.03 0.34 -0.51 4.01 3.83 1jxfA19 ALA 89 H 0.04 0.11 -0.39 -0.55 8.40 7.61 1jxfA19 ALA 89 HA 0.03 0.23 0.88 -0.75 4.34 4.73 1jxfA19 ALA 89 HB3 0.08 0.02 -0.07 -0.04 1.41 1.39 1jxfA19 GLY 90 H 0.07 -0.02 0.12 -0.55 8.43 8.05 1jxfA19 GLY 90 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 1jxfA19 GLY 90 HA3 0.03 0.19 0.80 -0.51 4.01 4.52 1jxfA19 MET 91 H 0.10 0.14 0.17 -0.55 8.47 8.33 1jxfA19 MET 91 HA 0.24 0.16 0.92 -0.75 4.52 5.09 1jxfA19 MET 91 HB2 0.17 -0.03 -0.09 -0.04 2.15 2.15 1jxfA19 MET 91 HB3 0.37 -0.03 0.25 -0.04 2.03 2.58 1jxfA19 MET 91 HG2 0.32 -0.06 0.00 -0.04 2.63 2.85 1jxfA19 MET 91 HG3 0.04 0.31 -0.08 -0.04 2.56 2.80 1jxfA19 MET 91 HE3 -1.07 -0.04 -0.22 -0.04 2.10 0.73 1jxfA19 VAL 92 H 0.09 0.27 0.25 -0.55 8.24 8.31 1jxfA19 VAL 92 HA -0.39 0.10 0.98 -0.75 4.13 4.06 1jxfA19 VAL 92 HB -0.08 -0.04 0.02 -0.04 2.12 1.98 1jxfA19 VAL 92 HG13 -0.14 0.04 0.02 -0.04 0.97 0.86 1jxfA19 VAL 92 HG23 0.02 0.04 -0.07 -0.04 0.95 0.89 1jxfA19 GLY 93 H -0.83 0.59 0.44 -0.55 8.43 8.09 1jxfA19 GLY 93 HA2 -0.49 0.19 1.00 -0.51 4.01 4.20 1jxfA19 GLY 93 HA3 -1.64 0.00 0.44 -0.51 4.01 2.30 1jxfA19 LYS 94 H -0.13 0.81 0.49 -0.55 8.42 9.03 1jxfA19 LYS 94 HA -0.06 0.08 0.88 -0.75 4.32 4.46 1jxfA19 LYS 94 HB2 -0.08 -0.01 -0.26 -0.04 1.87 1.48 1jxfA19 LYS 94 HB3 0.00 -0.04 -0.07 -0.04 1.79 1.64 1jxfA19 LYS 94 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 1jxfA19 LYS 94 HG3 -0.05 0.02 0.03 -0.04 1.46 1.41 1jxfA19 LYS 94 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 1jxfA19 LYS 94 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1jxfA19 LYS 94 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1jxfA19 LYS 94 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1jxfA19 VAL 95 H 0.11 0.20 0.19 -0.55 8.24 8.19 1jxfA19 VAL 95 HA 0.21 0.14 1.06 -0.75 4.13 4.78 1jxfA19 VAL 95 HB 0.18 0.01 0.21 -0.04 2.12 2.48 1jxfA19 VAL 95 HG13 -0.59 -0.02 -0.17 -0.04 0.97 0.15 1jxfA19 VAL 95 HG23 0.46 0.02 -0.15 -0.04 0.95 1.24 1jxfA19 VAL 96 H 0.12 0.34 0.26 -0.55 8.24 8.41 1jxfA19 VAL 96 HA 0.03 0.23 1.02 -0.75 4.13 4.65 1jxfA19 VAL 96 HB 0.06 0.21 0.15 -0.04 2.12 2.50 1jxfA19 VAL 96 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1jxfA19 VAL 96 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1jxfA19 VAL 97 H 0.03 0.52 0.27 -0.55 8.24 8.51 1jxfA19 VAL 97 HA 0.12 0.27 0.97 -0.75 4.13 4.73 1jxfA19 VAL 97 HB 0.08 -0.20 0.06 -0.04 2.12 2.02 1jxfA19 VAL 97 HG13 0.14 0.02 -0.18 -0.04 0.97 0.91 1jxfA19 VAL 97 HG23 -0.02 -0.04 -0.27 -0.04 0.95 0.59 1jxfA19 ASP 98 H 0.07 0.49 -0.02 -0.55 8.40 8.39 1jxfA19 ASP 98 HA 0.04 0.22 0.69 -0.75 4.63 4.83 1jxfA19 ASP 98 HB2 0.04 0.07 -0.13 -0.04 2.71 2.65 1jxfA19 ASP 98 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70