============================================================================= 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 4.934 -1.070 2.768 -99.200 -91.000 TRP 31 1.040 0.786 1.603 -2.704 -99.200 -91.000 TRP6 31 1.020 -1.533 1.701 -2.351 -99.200 -91.000 HIS 39 0.900 8.245 -5.458 -1.437 -99.200 -91.000 PHE 43 1.000 -4.678 0.114 2.503 -99.200 -91.000 HIS 58 0.900 -3.019 -2.492 -3.742 -99.200 -91.000 PHE 63 1.000 7.359 -12.770 -9.169 -99.200 -91.000 PHE 69 1.000 -0.601 -4.053 -7.661 -99.200 -91.000 PHE 73 1.000 -6.152 5.680 -0.037 -99.200 -91.000 TYR 79 0.840 -9.474 2.378 4.095 -99.200 -91.000 TYR 81 0.840 0.321 1.288 2.421 -99.200 -91.000 TYR 82 0.840 -0.413 -5.706 6.956 -99.200 -91.000 HIS 86 0.900 9.381 -8.879 2.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA21 ALA 1 H -0.02 0.00 0.08 -0.55 8.40 7.91 1jxfA21 ALA 1 HA -0.04 -0.07 0.20 -0.75 4.34 3.68 1jxfA21 ALA 1 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.35 1jxfA21 ASN 2 H -0.07 0.16 0.12 -0.55 8.53 8.19 1jxfA21 ASN 2 HA -0.10 0.20 1.02 -0.75 4.76 5.12 1jxfA21 ASN 2 HB2 -0.18 0.11 -0.01 -0.04 2.88 2.77 1jxfA21 ASN 2 HB3 -0.11 -0.03 -0.03 -0.04 2.79 2.58 1jxfA21 ASN 2 HD21 -0.13 0.10 -0.54 -0.04 7.03 6.42 1jxfA21 ASN 2 HD22 -0.09 -0.01 -0.12 -0.04 7.74 7.48 1jxfA21 ALA 3 H -0.22 0.42 0.29 -0.55 8.40 8.34 1jxfA21 ALA 3 HA -0.12 0.07 0.58 -0.75 4.34 4.12 1jxfA21 ALA 3 HB3 -0.23 0.00 0.06 -0.04 1.41 1.20 1jxfA21 THR 4 H -0.11 0.16 0.24 -0.55 8.28 8.03 1jxfA21 THR 4 HA -0.18 0.13 0.91 -0.75 4.39 4.49 1jxfA21 THR 4 HB -0.06 -0.02 0.21 -0.04 4.32 4.41 1jxfA21 THR 4 HG23 -0.05 0.00 -0.04 -0.04 1.22 1.09 1jxfA21 VAL 5 H -0.27 0.58 0.39 -0.55 8.24 8.38 1jxfA21 VAL 5 HA -0.02 0.23 0.91 -0.75 4.13 4.49 1jxfA21 VAL 5 HB -1.02 0.02 -0.08 -0.04 2.12 1.00 1jxfA21 VAL 5 HG13 0.39 -0.00 -0.16 -0.04 0.97 1.15 1jxfA21 VAL 5 HG23 -0.22 0.02 -0.39 -0.04 0.95 0.32 1jxfA21 LYS 6 H 0.20 0.40 0.19 -0.55 8.42 8.65 1jxfA21 LYS 6 HA 0.23 -0.03 0.95 -0.75 4.32 4.72 1jxfA21 LYS 6 HB2 0.07 0.21 0.08 -0.04 1.87 2.18 1jxfA21 LYS 6 HB3 0.07 -0.03 0.13 -0.04 1.79 1.92 1jxfA21 LYS 6 HG2 0.03 0.05 -0.59 -0.04 1.46 0.91 1jxfA21 LYS 6 HG3 0.05 0.17 -0.12 -0.04 1.46 1.52 1jxfA21 LYS 6 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1jxfA21 LYS 6 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.54 1jxfA21 LYS 6 HE2 0.02 0.04 -0.09 -0.04 2.99 2.92 1jxfA21 LYS 6 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1jxfA21 MET 7 H 0.12 0.34 0.22 -0.55 8.47 8.59 1jxfA21 MET 7 HA -0.10 0.15 0.70 -0.75 4.52 4.51 1jxfA21 MET 7 HB2 -0.36 0.02 -0.02 -0.04 2.15 1.74 1jxfA21 MET 7 HB3 0.02 0.01 -0.03 -0.04 2.03 1.99 1jxfA21 MET 7 HG2 0.09 0.31 0.20 -0.04 2.63 3.19 1jxfA21 MET 7 HG3 0.02 -0.09 0.07 -0.04 2.56 2.52 1jxfA21 MET 7 HE3 0.11 0.03 -0.04 -0.04 2.10 2.17 1jxfA21 GLY 8 H -0.02 0.01 0.08 -0.55 8.43 7.96 1jxfA21 GLY 8 HA2 -0.12 0.21 0.95 -0.51 4.01 4.53 1jxfA21 GLY 8 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1jxfA21 SER 9 H -0.01 0.27 0.25 -0.55 8.46 8.43 1jxfA21 SER 9 HA 0.01 0.26 0.95 -0.75 4.49 4.95 1jxfA21 SER 9 HB2 -0.00 0.09 0.24 -0.04 3.95 4.24 1jxfA21 SER 9 HB3 0.00 -0.04 -0.04 -0.04 3.93 3.81 1jxfA21 ASP 10 H 0.01 0.23 0.07 -0.55 8.40 8.16 1jxfA21 ASP 10 HA 0.01 0.09 0.44 -0.75 4.63 4.41 1jxfA21 ASP 10 HB2 0.01 0.02 0.14 -0.04 2.71 2.83 1jxfA21 ASP 10 HB3 0.01 0.02 0.24 -0.04 2.70 2.92 1jxfA21 SER 11 H 0.00 0.55 -0.33 -0.55 8.46 8.14 1jxfA21 SER 11 HA -0.00 0.18 0.65 -0.75 4.49 4.56 1jxfA21 SER 11 HB2 0.00 -0.08 -0.31 -0.04 3.95 3.52 1jxfA21 SER 11 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.83 1jxfA21 GLY 12 H -0.00 0.01 0.09 -0.55 8.43 7.98 1jxfA21 GLY 12 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1jxfA21 GLY 12 HA3 -0.01 0.13 0.52 -0.51 4.01 4.15 1jxfA21 ALA 13 H -0.00 0.12 0.17 -0.55 8.40 8.14 1jxfA21 ALA 13 HA -0.02 0.19 0.79 -0.75 4.34 4.54 1jxfA21 ALA 13 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1jxfA21 LEU 14 H -0.03 0.20 0.10 -0.55 8.37 8.09 1jxfA21 LEU 14 HA 0.01 0.05 0.73 -0.75 4.35 4.40 1jxfA21 LEU 14 HB2 0.18 0.12 0.12 -0.04 1.64 2.02 1jxfA21 LEU 14 HB3 0.04 -0.04 0.13 -0.04 1.64 1.72 1jxfA21 LEU 14 HG -0.06 -0.04 0.25 -0.04 1.64 1.75 1jxfA21 LEU 14 HD13 -0.07 0.02 0.07 -0.04 0.93 0.91 1jxfA21 LEU 14 HD23 -0.21 -0.01 0.07 -0.04 0.89 0.70 1jxfA21 VAL 15 H -0.10 0.23 0.34 -0.55 8.24 8.16 1jxfA21 VAL 15 HA -0.04 0.22 0.76 -0.75 4.13 4.32 1jxfA21 VAL 15 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 1jxfA21 VAL 15 HG13 0.01 -0.00 -0.32 -0.04 0.97 0.62 1jxfA21 VAL 15 HG23 0.00 0.00 -0.20 -0.04 0.95 0.71 1jxfA21 PHE 16 H 0.19 0.17 0.17 -0.55 8.34 8.32 1jxfA21 PHE 16 HA 0.09 0.29 0.84 -0.75 4.62 5.09 1jxfA21 PHE 16 HB2 -0.00 -0.00 0.28 -0.04 3.15 3.39 1jxfA21 PHE 16 HB3 0.05 0.02 -0.02 -0.04 3.06 3.07 1jxfA21 PHE 16 HD2 0.18 -0.07 -0.10 -0.04 7.28 7.24 1jxfA21 PHE 16 HE2 0.07 0.01 -0.22 -0.04 7.38 7.21 1jxfA21 PHE 16 HZ -0.04 -0.04 -0.35 -0.04 7.32 6.85 1jxfA21 GLU 17 H 0.18 0.41 -0.00 -0.55 8.60 8.64 1jxfA21 GLU 17 HA 0.15 -0.14 0.74 -0.75 4.29 4.28 1jxfA21 GLU 17 HB2 0.07 -0.01 -0.32 -0.04 2.09 1.79 1jxfA21 GLU 17 HB3 0.07 0.02 -0.05 -0.04 1.99 1.99 1jxfA21 GLU 17 HG2 0.06 0.04 0.04 -0.04 2.34 2.44 1jxfA21 GLU 17 HG3 0.08 -0.07 0.17 -0.04 2.34 2.48 1jxfA21 PRO 18 HA 0.10 -0.02 0.47 -0.51 4.44 4.48 1jxfA21 PRO 18 HB2 0.08 0.24 -0.01 -0.04 2.28 2.55 1jxfA21 PRO 18 HB3 0.06 -0.01 0.14 -0.04 2.02 2.17 1jxfA21 PRO 18 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 1jxfA21 PRO 18 HG3 0.03 0.00 0.16 -0.04 2.03 2.18 1jxfA21 PRO 18 HD2 0.06 0.04 0.41 -0.04 3.68 4.15 1jxfA21 PRO 18 HD3 0.04 0.12 0.39 -0.04 3.65 4.15 1jxfA21 SER 19 H 0.12 0.12 0.26 -0.55 8.46 8.41 1jxfA21 SER 19 HA 0.17 0.10 0.33 -0.75 4.49 4.34 1jxfA21 SER 19 HB2 0.06 0.01 0.18 -0.04 3.95 4.16 1jxfA21 SER 19 HB3 0.11 0.18 0.32 -0.04 3.93 4.50 1jxfA21 THR 20 H 0.10 0.05 -0.14 -0.55 8.28 7.74 1jxfA21 THR 20 HA 0.14 0.51 1.08 -0.75 4.39 5.36 1jxfA21 THR 20 HB 0.06 -0.06 0.06 -0.04 4.32 4.34 1jxfA21 THR 20 HG23 0.07 0.01 -0.02 -0.04 1.22 1.23 1jxfA21 VAL 21 H 0.17 0.45 0.31 -0.55 8.24 8.61 1jxfA21 VAL 21 HA 0.08 0.15 0.85 -0.75 4.13 4.46 1jxfA21 VAL 21 HB 0.05 -0.05 0.03 -0.04 2.12 2.11 1jxfA21 VAL 21 HG13 0.11 0.08 -0.36 -0.04 0.97 0.76 1jxfA21 VAL 21 HG23 0.19 -0.01 -0.17 -0.04 0.95 0.92 1jxfA21 THR 22 H 0.06 0.19 0.09 -0.55 8.28 8.07 1jxfA21 THR 22 HA 0.10 0.36 1.03 -0.75 4.39 5.12 1jxfA21 THR 22 HB 0.04 -0.05 0.13 -0.04 4.32 4.41 1jxfA21 THR 22 HG23 0.04 0.03 -0.04 -0.04 1.22 1.20 1jxfA21 ILE 23 H 0.14 0.29 0.16 -0.55 8.25 8.28 1jxfA21 ILE 23 HA 0.03 0.20 0.94 -0.75 4.18 4.60 1jxfA21 ILE 23 HB 0.01 -0.11 0.18 -0.04 1.89 1.93 1jxfA21 ILE 23 HG12 0.26 -0.03 -0.10 -0.04 1.49 1.57 1jxfA21 ILE 23 HG13 0.28 0.03 -0.03 -0.04 1.21 1.45 1jxfA21 ILE 23 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 1jxfA21 ILE 23 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.82 1jxfA21 LYS 24 H 0.03 0.09 0.16 -0.55 8.42 8.15 1jxfA21 LYS 24 HA 0.04 0.15 0.62 -0.75 4.32 4.38 1jxfA21 LYS 24 HB2 0.02 -0.02 0.07 -0.04 1.87 1.89 1jxfA21 LYS 24 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1jxfA21 LYS 24 HG2 0.01 0.05 0.03 -0.04 1.46 1.52 1jxfA21 LYS 24 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 1jxfA21 LYS 24 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 1jxfA21 LYS 24 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1jxfA21 LYS 24 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1jxfA21 LYS 24 HE3 0.00 0.01 -0.00 -0.04 2.99 2.97 1jxfA21 ALA 25 H 0.03 0.23 0.13 -0.55 8.40 8.25 1jxfA21 ALA 25 HA 0.07 0.32 0.84 -0.75 4.34 4.82 1jxfA21 ALA 25 HB3 0.03 0.03 0.14 -0.04 1.41 1.58 1jxfA21 GLY 26 H 0.08 0.37 0.02 -0.55 8.43 8.35 1jxfA21 GLY 26 HA2 0.03 -0.05 0.24 -0.51 4.01 3.73 1jxfA21 GLY 26 HA3 0.02 0.13 0.63 -0.51 4.01 4.29 1jxfA21 GLU 27 H 0.03 0.05 -0.14 -0.55 8.60 8.00 1jxfA21 GLU 27 HA -0.03 0.16 0.49 -0.75 4.29 4.15 1jxfA21 GLU 27 HB2 -0.01 -0.10 0.10 -0.04 2.09 2.04 1jxfA21 GLU 27 HB3 -0.06 0.04 0.08 -0.04 1.99 2.00 1jxfA21 GLU 27 HG2 -0.08 0.03 0.26 -0.04 2.34 2.50 1jxfA21 GLU 27 HG3 -0.07 -0.07 0.23 -0.04 2.34 2.40 1jxfA21 GLU 28 H -0.13 0.16 0.24 -0.55 8.60 8.33 1jxfA21 GLU 28 HA -0.25 0.11 1.07 -0.75 4.29 4.47 1jxfA21 GLU 28 HB2 -0.12 -0.07 0.07 -0.04 2.09 1.94 1jxfA21 GLU 28 HB3 -0.15 0.06 0.22 -0.04 1.99 2.08 1jxfA21 GLU 28 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.18 1jxfA21 GLU 28 HG3 -0.06 0.09 0.15 -0.04 2.34 2.48 1jxfA21 VAL 29 H -0.40 0.37 0.32 -0.55 8.24 7.98 1jxfA21 VAL 29 HA -0.51 0.20 1.01 -0.75 4.13 4.07 1jxfA21 VAL 29 HB -1.05 -0.06 -0.07 -0.04 2.12 0.90 1jxfA21 VAL 29 HG13 -1.64 0.02 -0.23 -0.04 0.97 -0.92 1jxfA21 VAL 29 HG23 -1.25 0.01 -0.18 -0.04 0.95 -0.51 1jxfA21 LYS 30 H -0.49 0.60 0.31 -0.55 8.42 8.29 1jxfA21 LYS 30 HA -0.10 0.38 1.11 -0.75 4.32 4.96 1jxfA21 LYS 30 HB2 -0.12 -0.03 -0.06 -0.04 1.87 1.61 1jxfA21 LYS 30 HB3 -0.16 -0.02 0.09 -0.04 1.79 1.66 1jxfA21 LYS 30 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.21 1jxfA21 LYS 30 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.45 1jxfA21 LYS 30 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.48 1jxfA21 LYS 30 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 1jxfA21 LYS 30 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1jxfA21 LYS 30 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1jxfA21 TRP 31 H 0.26 0.50 0.22 -0.55 7.97 8.40 1jxfA21 TRP 31 HA 0.04 0.42 0.89 -0.75 4.62 5.22 1jxfA21 TRP 31 HB2 0.26 -0.09 -0.00 -0.04 3.23 3.36 1jxfA21 TRP 31 HB3 0.18 0.04 -0.15 -0.04 3.23 3.26 1jxfA21 TRP 31 HD1 0.13 -0.01 -0.48 -0.04 7.22 6.82 1jxfA21 TRP 31 HE1 -0.21 0.06 -0.24 -0.04 10.20 9.76 1jxfA21 TRP 31 HE3 0.04 -0.04 -0.44 -0.04 7.59 7.11 1jxfA21 TRP 31 HZ2 -1.15 0.01 -0.23 -0.04 7.44 6.03 1jxfA21 TRP 31 HZ3 -0.11 0.01 -0.33 -0.04 7.13 6.66 1jxfA21 TRP 31 HH2 0.38 -0.02 -0.22 -0.04 7.19 7.29 1jxfA21 VAL 32 H 0.14 0.52 0.41 -0.55 8.24 8.76 1jxfA21 VAL 32 HA 0.05 0.08 0.71 -0.75 4.13 4.21 1jxfA21 VAL 32 HB 0.05 0.01 0.13 -0.04 2.12 2.26 1jxfA21 VAL 32 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.85 1jxfA21 VAL 32 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 1jxfA21 ASN 33 H 0.01 0.10 0.05 -0.55 8.53 8.14 1jxfA21 ASN 33 HA 0.04 0.11 0.52 -0.75 4.76 4.67 1jxfA21 ASN 33 HB2 -0.05 0.43 0.15 -0.04 2.88 3.37 1jxfA21 ASN 33 HB3 -0.01 -0.25 0.12 -0.04 2.79 2.60 1jxfA21 ASN 33 HD21 -0.07 0.20 0.09 -0.04 7.03 7.21 1jxfA21 ASN 33 HD22 0.02 -0.19 -0.14 -0.04 7.74 7.38 1jxfA21 ASN 34 H 0.06 0.23 0.14 -0.55 8.53 8.42 1jxfA21 ASN 34 HA 0.02 0.20 0.78 -0.75 4.76 5.00 1jxfA21 ASN 34 HB2 0.04 -0.16 -0.05 -0.04 2.88 2.66 1jxfA21 ASN 34 HB3 0.05 0.17 -0.06 -0.04 2.79 2.92 1jxfA21 ASN 34 HD21 0.03 -0.05 -0.23 -0.04 7.03 6.74 1jxfA21 ASN 34 HD22 0.02 -0.06 -0.26 -0.04 7.74 7.39 1jxfA21 LYS 35 H 0.02 0.10 0.02 -0.55 8.42 8.00 1jxfA21 LYS 35 HA -0.02 0.11 0.43 -0.75 4.32 4.09 1jxfA21 LYS 35 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.88 1jxfA21 LYS 35 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 1jxfA21 LYS 35 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 1jxfA21 LYS 35 HG3 -0.01 0.00 -0.16 -0.04 1.46 1.25 1jxfA21 LYS 35 HD2 -0.01 0.01 -0.23 -0.04 1.69 1.42 1jxfA21 LYS 35 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.63 1jxfA21 LYS 35 HE2 0.00 -0.10 0.00 -0.04 2.99 2.85 1jxfA21 LYS 35 HE3 0.00 0.08 0.10 -0.04 2.99 3.13 1jxfA21 LEU 36 H -0.07 0.08 0.13 -0.55 8.37 7.96 1jxfA21 LEU 36 HA -0.12 0.04 0.32 -0.75 4.35 3.84 1jxfA21 LEU 36 HB2 0.11 0.23 0.31 -0.04 1.64 2.25 1jxfA21 LEU 36 HB3 -0.09 0.02 0.14 -0.04 1.64 1.67 1jxfA21 LEU 36 HG -0.02 -0.13 -0.43 -0.04 1.64 1.02 1jxfA21 LEU 36 HD13 0.05 0.04 -0.39 -0.04 0.93 0.59 1jxfA21 LEU 36 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 1jxfA21 SER 37 H -0.18 -0.06 0.04 -0.55 8.46 7.72 1jxfA21 SER 37 HA -0.32 0.15 0.32 -0.75 4.49 3.89 1jxfA21 SER 37 HB2 -0.19 0.11 0.05 -0.04 3.95 3.89 1jxfA21 SER 37 HB3 -0.20 -0.09 0.01 -0.04 3.93 3.61 1jxfA21 PRO 38 HA -0.18 0.31 0.49 -0.51 4.44 4.56 1jxfA21 PRO 38 HB2 0.09 -0.05 0.03 -0.04 2.28 2.30 1jxfA21 PRO 38 HB3 0.18 0.05 0.13 -0.04 2.02 2.33 1jxfA21 PRO 38 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1jxfA21 PRO 38 HG3 0.11 0.02 0.08 -0.04 2.03 2.20 1jxfA21 PRO 38 HD2 -0.08 0.08 0.23 -0.04 3.68 3.87 1jxfA21 PRO 38 HD3 -0.14 0.10 0.30 -0.04 3.65 3.87 1jxfA21 HIS 39 H 0.11 0.08 0.15 -0.55 8.41 8.20 1jxfA21 HIS 39 HA -0.01 0.12 0.90 -0.75 4.63 4.90 1jxfA21 HIS 39 HB2 0.01 -0.09 -0.06 -0.04 3.26 3.08 1jxfA21 HIS 39 HB3 0.02 0.01 0.03 -0.04 3.20 3.22 1jxfA21 HIS 39 HD2 -0.03 -0.03 -0.31 -0.04 6.97 6.55 1jxfA21 HIS 39 HE1 0.27 -0.11 0.05 -0.04 7.75 7.92 1jxfA21 ASN 40 H 0.09 0.01 0.11 -0.55 8.53 8.20 1jxfA21 ASN 40 HA 0.05 0.43 0.72 -0.75 4.76 5.20 1jxfA21 ASN 40 HB2 0.01 -0.17 0.12 -0.04 2.88 2.80 1jxfA21 ASN 40 HB3 -0.05 -0.04 0.07 -0.04 2.79 2.73 1jxfA21 ASN 40 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 1jxfA21 ASN 40 HD22 0.01 0.05 -0.17 -0.04 7.74 7.59 1jxfA21 ILE 41 H -0.26 0.25 0.17 -0.55 8.25 7.86 1jxfA21 ILE 41 HA -0.30 0.21 0.71 -0.75 4.18 4.05 1jxfA21 ILE 41 HB -1.36 0.13 0.18 -0.04 1.89 0.79 1jxfA21 ILE 41 HG12 -0.37 0.06 -0.15 -0.04 1.49 0.99 1jxfA21 ILE 41 HG13 -0.22 0.02 -0.83 -0.04 1.21 0.14 1jxfA21 ILE 41 HG23 -1.52 -0.04 -0.15 -0.04 0.93 -0.83 1jxfA21 ILE 41 HD13 -0.60 -0.02 -0.16 -0.04 0.88 0.05 1jxfA21 VAL 42 H -0.23 0.53 0.12 -0.55 8.24 8.11 1jxfA21 VAL 42 HA -0.18 0.12 0.93 -0.75 4.13 4.25 1jxfA21 VAL 42 HB -0.02 0.02 -0.08 -0.04 2.12 2.00 1jxfA21 VAL 42 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.85 1jxfA21 VAL 42 HG23 0.07 0.04 -0.09 -0.04 0.95 0.93 1jxfA21 PHE 43 H 0.00 0.21 0.08 -0.55 8.34 8.08 1jxfA21 PHE 43 HA -0.22 0.23 0.65 -0.75 4.62 4.53 1jxfA21 PHE 43 HB2 -0.04 0.07 0.03 -0.04 3.15 3.16 1jxfA21 PHE 43 HB3 0.04 -0.08 0.01 -0.04 3.06 2.99 1jxfA21 PHE 43 HD2 0.05 0.15 -0.62 -0.04 7.28 6.81 1jxfA21 PHE 43 HE2 0.43 0.13 -0.48 -0.04 7.38 7.42 1jxfA21 PHE 43 HZ 0.35 0.01 -0.21 -0.04 7.32 7.43 1jxfA21 ALA 44 H -0.29 0.66 0.29 -0.55 8.40 8.52 1jxfA21 ALA 44 HA 0.06 0.02 0.51 -0.75 4.34 4.17 1jxfA21 ALA 44 HB3 0.13 0.02 0.08 -0.04 1.41 1.59 1jxfA21 ALA 45 H 0.05 0.19 0.16 -0.55 8.40 8.26 1jxfA21 ALA 45 HA -0.03 -0.06 0.26 -0.75 4.34 3.75 1jxfA21 ALA 45 HB3 -0.00 0.04 -0.05 -0.04 1.41 1.35 1jxfA21 ASP 46 H -0.05 0.18 0.34 -0.55 8.40 8.32 1jxfA21 ASP 46 HA -0.01 0.17 0.98 -0.75 4.63 5.02 1jxfA21 ASP 46 HB2 0.01 0.04 0.30 -0.04 2.71 3.02 1jxfA21 ASP 46 HB3 -0.01 -0.01 0.26 -0.04 2.70 2.89 1jxfA21 GLY 47 H -0.06 0.28 -0.13 -0.55 8.43 7.97 1jxfA21 GLY 47 HA2 -0.06 0.01 0.34 -0.51 4.01 3.79 1jxfA21 GLY 47 HA3 -0.09 0.22 0.85 -0.51 4.01 4.48 1jxfA21 VAL 48 H -0.21 0.05 -0.36 -0.55 8.24 7.18 1jxfA21 VAL 48 HA -0.21 0.25 0.69 -0.75 4.13 4.10 1jxfA21 VAL 48 HB -0.73 -0.05 -0.17 -0.04 2.12 1.12 1jxfA21 VAL 48 HG13 -0.39 -0.02 -0.23 -0.04 0.97 0.29 1jxfA21 VAL 48 HG23 -0.57 0.03 -0.06 -0.04 0.95 0.31 1jxfA21 ASP 49 H -0.10 0.15 0.10 -0.55 8.40 8.00 1jxfA21 ASP 49 HA -0.04 0.18 0.51 -0.75 4.63 4.53 1jxfA21 ASP 49 HB2 0.01 -0.28 0.07 -0.04 2.71 2.46 1jxfA21 ASP 49 HB3 -0.01 0.07 0.11 -0.04 2.70 2.82 1jxfA21 ALA 50 H -0.01 0.23 0.20 -0.55 8.40 8.28 1jxfA21 ALA 50 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1jxfA21 ALA 50 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 1jxfA21 ASP 51 H 0.01 0.07 -0.14 -0.55 8.40 7.80 1jxfA21 ASP 51 HA 0.02 0.11 0.33 -0.75 4.63 4.33 1jxfA21 ASP 51 HB2 0.01 -0.09 0.08 -0.04 2.71 2.67 1jxfA21 ASP 51 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 1jxfA21 THR 52 H 0.03 0.02 -0.27 -0.55 8.28 7.51 1jxfA21 THR 52 HA 0.03 0.06 0.40 -0.75 4.39 4.13 1jxfA21 THR 52 HB 0.16 0.03 0.14 -0.04 4.32 4.61 1jxfA21 THR 52 HG23 0.12 0.02 -0.04 -0.04 1.22 1.27 1jxfA21 ALA 53 H 0.14 0.51 -0.03 -0.55 8.40 8.46 1jxfA21 ALA 53 HA 0.02 -0.03 0.23 -0.75 4.34 3.81 1jxfA21 ALA 53 HB3 0.10 0.06 -0.01 -0.04 1.41 1.52 1jxfA21 ALA 54 H 0.04 0.31 -0.95 -0.55 8.40 7.26 1jxfA21 ALA 54 HA 0.04 -0.03 0.47 -0.75 4.34 4.08 1jxfA21 ALA 54 HB3 0.02 -0.01 0.20 -0.04 1.41 1.59 1jxfA21 LYS 55 H 0.02 0.37 0.25 -0.55 8.42 8.50 1jxfA21 LYS 55 HA 0.01 0.03 0.44 -0.75 4.32 4.05 1jxfA21 LYS 55 HB2 0.01 0.01 0.22 -0.04 1.87 2.06 1jxfA21 LYS 55 HB3 0.00 -0.03 0.03 -0.04 1.79 1.74 1jxfA21 LYS 55 HG2 0.01 0.04 0.12 -0.04 1.46 1.58 1jxfA21 LYS 55 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1jxfA21 LYS 55 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 1jxfA21 LYS 55 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1jxfA21 LYS 55 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 1jxfA21 LYS 55 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 1jxfA21 LEU 56 H -0.01 0.57 -0.45 -0.55 8.37 7.93 1jxfA21 LEU 56 HA 0.03 -0.06 0.47 -0.75 4.35 4.04 1jxfA21 LEU 56 HB2 -0.23 0.01 -0.16 -0.04 1.64 1.22 1jxfA21 LEU 56 HB3 -0.34 -0.06 -0.14 -0.04 1.64 1.06 1jxfA21 LEU 56 HG -0.23 -0.00 -0.06 -0.04 1.64 1.30 1jxfA21 LEU 56 HD13 -1.66 -0.05 -0.15 -0.04 0.93 -0.98 1jxfA21 LEU 56 HD23 0.10 -0.04 -0.14 -0.04 0.89 0.77 1jxfA21 SER 57 H 0.10 0.47 -0.15 -0.55 8.46 8.33 1jxfA21 SER 57 HA 0.24 -0.07 0.55 -0.75 4.49 4.45 1jxfA21 SER 57 HB2 -0.01 -0.22 0.21 -0.04 3.95 3.90 1jxfA21 SER 57 HB3 0.14 0.10 0.29 -0.04 3.93 4.41 1jxfA21 HIS 58 H -0.31 0.40 0.21 -0.55 8.41 8.17 1jxfA21 HIS 58 HA -0.20 0.14 0.90 -0.75 4.63 4.71 1jxfA21 HIS 58 HB2 -0.79 -0.13 0.09 -0.04 3.26 2.39 1jxfA21 HIS 58 HB3 -0.30 0.14 0.00 -0.04 3.20 3.00 1jxfA21 HIS 58 HD2 -0.22 0.14 0.11 -0.04 6.97 6.96 1jxfA21 HIS 58 HE1 -0.91 -0.05 -0.15 -0.04 7.75 6.60 1jxfA21 LYS 59 H -0.10 0.21 0.01 -0.55 8.42 7.99 1jxfA21 LYS 59 HA -0.15 0.01 0.63 -0.75 4.32 4.06 1jxfA21 LYS 59 HB2 -0.04 0.02 0.15 -0.04 1.87 1.96 1jxfA21 LYS 59 HB3 -0.04 -0.01 0.13 -0.04 1.79 1.83 1jxfA21 LYS 59 HG2 -0.05 -0.03 -0.07 -0.04 1.46 1.26 1jxfA21 LYS 59 HG3 -0.09 0.02 -0.13 -0.04 1.46 1.22 1jxfA21 LYS 59 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1jxfA21 LYS 59 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1jxfA21 LYS 59 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1jxfA21 LYS 59 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.95 1jxfA21 GLY 60 H -0.32 0.45 -0.40 -0.55 8.43 7.62 1jxfA21 GLY 60 HA2 0.05 0.08 0.60 -0.51 4.01 4.23 1jxfA21 GLY 60 HA3 0.10 0.07 0.20 -0.51 4.01 3.87 1jxfA21 LEU 61 H 0.15 0.12 0.14 -0.55 8.37 8.23 1jxfA21 LEU 61 HA 0.18 0.09 0.61 -0.75 4.35 4.47 1jxfA21 LEU 61 HB2 0.04 -0.01 0.11 -0.04 1.64 1.74 1jxfA21 LEU 61 HB3 0.10 0.00 -0.08 -0.04 1.64 1.62 1jxfA21 LEU 61 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 1jxfA21 LEU 61 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 1jxfA21 LEU 61 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1jxfA21 ALA 62 H 0.25 0.06 0.11 -0.55 8.40 8.27 1jxfA21 ALA 62 HA 0.15 0.18 0.93 -0.75 4.34 4.84 1jxfA21 ALA 62 HB3 0.13 0.11 0.11 -0.04 1.41 1.72 1jxfA21 PHE 63 H 0.21 0.08 0.11 -0.55 8.34 8.19 1jxfA21 PHE 63 HA 0.00 0.18 0.79 -0.75 4.62 4.83 1jxfA21 PHE 63 HB2 0.01 -0.02 -0.05 -0.04 3.15 3.05 1jxfA21 PHE 63 HB3 0.00 0.03 -0.09 -0.04 3.06 2.96 1jxfA21 PHE 63 HD2 0.01 -0.11 -0.43 -0.04 7.28 6.70 1jxfA21 PHE 63 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.28 1jxfA21 PHE 63 HZ -0.00 0.01 -0.03 -0.04 7.32 7.27 1jxfA21 ALA 64 H 0.14 0.06 0.15 -0.55 8.40 8.20 1jxfA21 ALA 64 HA 0.06 0.15 0.70 -0.75 4.34 4.49 1jxfA21 ALA 64 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1jxfA21 ALA 65 H 0.02 0.21 0.13 -0.55 8.40 8.21 1jxfA21 ALA 65 HA 0.00 0.03 0.41 -0.75 4.34 4.03 1jxfA21 ALA 65 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1jxfA21 GLY 66 H -0.02 0.15 0.23 -0.55 8.43 8.24 1jxfA21 GLY 66 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1jxfA21 GLY 66 HA3 -0.01 0.17 0.66 -0.51 4.01 4.31 1jxfA21 GLU 67 H -0.04 0.33 0.15 -0.55 8.60 8.49 1jxfA21 GLU 67 HA -0.07 0.11 0.73 -0.75 4.29 4.31 1jxfA21 GLU 67 HB2 -0.09 0.04 0.25 -0.04 2.09 2.25 1jxfA21 GLU 67 HB3 -0.18 0.06 0.03 -0.04 1.99 1.85 1jxfA21 GLU 67 HG2 -0.03 -0.04 -0.07 -0.04 2.34 2.16 1jxfA21 GLU 67 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1jxfA21 SER 68 H -0.08 0.18 0.28 -0.55 8.46 8.30 1jxfA21 SER 68 HA -0.12 0.24 1.07 -0.75 4.49 4.93 1jxfA21 SER 68 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.94 1jxfA21 SER 68 HB3 0.04 0.09 0.09 -0.04 3.93 4.10 1jxfA21 PHE 69 H 0.23 0.36 0.32 -0.55 8.34 8.70 1jxfA21 PHE 69 HA 0.09 0.19 0.92 -0.75 4.62 5.07 1jxfA21 PHE 69 HB2 0.39 -0.03 0.06 -0.04 3.15 3.53 1jxfA21 PHE 69 HB3 0.08 0.07 0.05 -0.04 3.06 3.22 1jxfA21 PHE 69 HD2 0.11 0.02 -0.03 -0.04 7.28 7.34 1jxfA21 PHE 69 HE2 0.05 0.05 -0.10 -0.04 7.38 7.34 1jxfA21 PHE 69 HZ 0.06 -0.10 -0.20 -0.04 7.32 7.05 1jxfA21 THR 70 H 0.16 0.27 0.23 -0.55 8.28 8.40 1jxfA21 THR 70 HA 0.08 0.41 0.96 -0.75 4.39 5.08 1jxfA21 THR 70 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 1jxfA21 THR 70 HG23 -0.04 -0.02 0.06 -0.04 1.22 1.18 1jxfA21 SER 71 H -0.06 0.34 0.37 -0.55 8.46 8.56 1jxfA21 SER 71 HA 0.03 0.26 0.82 -0.75 4.49 4.85 1jxfA21 SER 71 HB2 0.35 -0.02 0.01 -0.04 3.95 4.25 1jxfA21 SER 71 HB3 0.34 0.20 -0.12 -0.04 3.93 4.31 1jxfA21 THR 72 H 0.07 0.27 0.10 -0.55 8.28 8.18 1jxfA21 THR 72 HA 0.01 0.22 1.01 -0.75 4.39 4.88 1jxfA21 THR 72 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 1jxfA21 THR 72 HG23 0.01 0.02 -0.05 -0.04 1.22 1.17 1jxfA21 PHE 73 H 0.13 0.60 0.10 -0.55 8.34 8.62 1jxfA21 PHE 73 HA -0.14 0.14 0.59 -0.75 4.62 4.45 1jxfA21 PHE 73 HB2 -0.04 0.13 -0.05 -0.04 3.15 3.15 1jxfA21 PHE 73 HB3 -0.01 0.00 0.09 -0.04 3.06 3.10 1jxfA21 PHE 73 HD2 -0.06 -0.06 -0.47 -0.04 7.28 6.65 1jxfA21 PHE 73 HE2 0.14 0.03 -0.21 -0.04 7.38 7.30 1jxfA21 PHE 73 HZ 0.27 0.05 -0.20 -0.04 7.32 7.40 1jxfA21 THR 74 H 0.06 0.24 -0.60 -0.55 8.28 7.43 1jxfA21 THR 74 HA 0.05 0.04 0.33 -0.75 4.39 4.06 1jxfA21 THR 74 HB 0.03 -0.02 0.04 -0.04 4.32 4.32 1jxfA21 THR 74 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1jxfA21 GLU 75 H 0.04 0.05 -0.06 -0.55 8.60 8.09 1jxfA21 GLU 75 HA 0.04 0.16 0.45 -0.75 4.29 4.19 1jxfA21 GLU 75 HB2 0.08 -0.06 0.08 -0.04 2.09 2.16 1jxfA21 GLU 75 HB3 0.09 0.01 -0.12 -0.04 1.99 1.93 1jxfA21 GLU 75 HG2 0.03 -0.07 0.01 -0.04 2.34 2.26 1jxfA21 GLU 75 HG3 0.02 0.10 0.02 -0.04 2.34 2.44 1jxfA21 PRO 76 HA 0.03 0.01 0.42 -0.51 4.44 4.39 1jxfA21 PRO 76 HB2 -0.01 0.07 -0.02 -0.04 2.28 2.29 1jxfA21 PRO 76 HB3 0.02 -0.11 -0.05 -0.04 2.02 1.84 1jxfA21 PRO 76 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1jxfA21 PRO 76 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1jxfA21 PRO 76 HD2 0.01 0.01 0.20 -0.04 3.68 3.87 1jxfA21 PRO 76 HD3 0.02 0.29 0.30 -0.04 3.65 4.22 1jxfA21 GLY 77 H -0.04 0.20 0.22 -0.55 8.43 8.27 1jxfA21 GLY 77 HA2 -0.14 0.12 0.34 -0.51 4.01 3.82 1jxfA21 GLY 77 HA3 -0.33 -0.06 0.30 -0.51 4.01 3.40 1jxfA21 THR 78 H -0.42 0.11 -0.07 -0.55 8.28 7.35 1jxfA21 THR 78 HA -0.11 0.37 0.98 -0.75 4.39 4.88 1jxfA21 THR 78 HB -0.12 -0.02 0.14 -0.04 4.32 4.27 1jxfA21 THR 78 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.12 1jxfA21 TYR 79 H -0.04 0.21 0.02 -0.55 8.29 7.93 1jxfA21 TYR 79 HA -0.17 0.01 0.67 -0.75 4.56 4.32 1jxfA21 TYR 79 HB2 -0.70 0.01 0.01 -0.04 3.06 2.34 1jxfA21 TYR 79 HB3 -1.91 0.04 -0.15 -0.04 2.98 0.92 1jxfA21 TYR 79 HD2 -0.54 0.03 -0.16 -0.04 7.15 6.43 1jxfA21 TYR 79 HE2 -0.25 0.08 -0.16 -0.04 6.85 6.48 1jxfA21 THR 80 H 0.24 0.21 0.10 -0.55 8.28 8.29 1jxfA21 THR 80 HA 0.24 0.41 1.20 -0.75 4.39 5.49 1jxfA21 THR 80 HB 0.08 0.07 0.25 -0.04 4.32 4.68 1jxfA21 THR 80 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 1jxfA21 TYR 81 H -0.05 0.53 0.25 -0.55 8.29 8.47 1jxfA21 TYR 81 HA -0.76 0.33 1.05 -0.75 4.56 4.43 1jxfA21 TYR 81 HB2 -1.06 -0.01 -0.21 -0.04 3.06 1.73 1jxfA21 TYR 81 HB3 -2.68 -0.07 -0.21 -0.04 2.98 -0.02 1jxfA21 TYR 81 HD2 -0.17 0.01 -0.22 -0.04 7.15 6.73 1jxfA21 TYR 81 HE2 0.43 0.05 -0.27 -0.04 6.85 7.01 1jxfA21 TYR 82 H -0.76 0.45 0.29 -0.55 8.29 7.73 1jxfA21 TYR 82 HA -0.79 0.14 0.69 -0.75 4.56 3.85 1jxfA21 TYR 82 HB2 -0.07 0.19 0.25 -0.04 3.06 3.39 1jxfA21 TYR 82 HB3 -0.27 -0.07 0.08 -0.04 2.98 2.68 1jxfA21 TYR 82 HD2 -0.08 -0.03 -0.37 -0.04 7.15 6.63 1jxfA21 TYR 82 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 1jxfA21 CYS 83 H 0.40 0.42 0.09 -0.55 8.50 8.86 1jxfA21 CYS 83 HA 0.21 0.16 0.51 -0.75 4.58 4.71 1jxfA21 CYS 83 HB2 0.36 0.14 0.06 -0.04 2.97 3.49 1jxfA21 CYS 83 HB3 0.20 -0.19 -0.18 -0.04 2.97 2.75 1jxfA21 GLU 84 H 0.06 0.08 0.09 -0.55 8.60 8.28 1jxfA21 GLU 84 HA 0.08 0.11 0.35 -0.75 4.29 4.08 1jxfA21 GLU 84 HB2 0.01 -0.07 0.10 -0.04 2.09 2.10 1jxfA21 GLU 84 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 1jxfA21 GLU 84 HG2 0.05 0.03 0.02 -0.04 2.34 2.39 1jxfA21 GLU 84 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.28 1jxfA21 PRO 85 HA -0.06 0.14 0.54 -0.51 4.44 4.54 1jxfA21 PRO 85 HB2 -0.35 0.09 -0.04 -0.04 2.28 1.93 1jxfA21 PRO 85 HB3 -0.13 0.03 0.06 -0.04 2.02 1.94 1jxfA21 PRO 85 HG2 -0.76 0.17 0.06 -0.04 2.03 1.45 1jxfA21 PRO 85 HG3 -0.20 0.05 0.03 -0.04 2.03 1.87 1jxfA21 PRO 85 HD2 -0.12 -0.01 0.06 -0.04 3.68 3.57 1jxfA21 PRO 85 HD3 -0.07 0.06 0.16 -0.04 3.65 3.76 1jxfA21 HIS 86 H -0.26 0.09 -0.28 -0.55 8.41 7.41 1jxfA21 HIS 86 HA 0.02 0.18 0.71 -0.75 4.63 4.80 1jxfA21 HIS 86 HB2 0.12 0.03 0.15 -0.04 3.26 3.53 1jxfA21 HIS 86 HB3 0.06 0.04 0.11 -0.04 3.20 3.37 1jxfA21 HIS 86 HD2 0.01 0.04 -0.26 -0.04 6.97 6.72 1jxfA21 HIS 86 HE1 -0.24 0.24 -0.00 -0.04 7.75 7.71 1jxfA21 ARG 87 H -0.01 0.27 -0.73 -0.55 8.46 7.45 1jxfA21 ARG 87 HA -0.10 0.20 0.46 -0.75 4.34 4.13 1jxfA21 ARG 87 HB2 -0.15 0.23 0.09 -0.04 1.90 2.02 1jxfA21 ARG 87 HB3 -0.16 -0.10 0.03 -0.04 1.80 1.53 1jxfA21 ARG 87 HG2 -0.95 -0.02 0.05 -0.04 1.67 0.71 1jxfA21 ARG 87 HG3 -0.78 -0.02 -0.01 -0.04 1.67 0.81 1jxfA21 ARG 87 HD2 -0.23 -0.02 -0.12 -0.04 3.22 2.82 1jxfA21 ARG 87 HD3 -0.41 -0.04 -0.12 -0.04 3.22 2.62 1jxfA21 GLY 88 H -0.02 0.15 -0.17 -0.55 8.43 7.84 1jxfA21 GLY 88 HA2 -0.04 0.17 0.77 -0.51 4.01 4.40 1jxfA21 GLY 88 HA3 -0.03 0.02 0.34 -0.51 4.01 3.82 1jxfA21 ALA 89 H 0.05 0.40 -0.62 -0.55 8.40 7.70 1jxfA21 ALA 89 HA 0.02 0.19 0.82 -0.75 4.34 4.62 1jxfA21 ALA 89 HB3 0.06 -0.00 0.05 -0.04 1.41 1.48 1jxfA21 GLY 90 H 0.03 0.13 -0.18 -0.55 8.43 7.86 1jxfA21 GLY 90 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 1jxfA21 GLY 90 HA3 0.04 0.04 0.36 -0.51 4.01 3.93 1jxfA21 MET 91 H 0.10 0.07 -0.39 -0.55 8.47 7.70 1jxfA21 MET 91 HA 0.31 0.10 0.95 -0.75 4.52 5.12 1jxfA21 MET 91 HB2 0.18 0.13 -0.09 -0.04 2.15 2.32 1jxfA21 MET 91 HB3 0.43 -0.10 0.15 -0.04 2.03 2.47 1jxfA21 MET 91 HG2 0.02 -0.12 -0.05 -0.04 2.63 2.43 1jxfA21 MET 91 HG3 0.04 0.30 0.03 -0.04 2.56 2.89 1jxfA21 MET 91 HE3 -1.24 -0.02 -0.16 -0.04 2.10 0.64 1jxfA21 VAL 92 H 0.15 0.27 0.19 -0.55 8.24 8.29 1jxfA21 VAL 92 HA -0.50 0.15 0.83 -0.75 4.13 3.85 1jxfA21 VAL 92 HB -0.06 -0.06 -0.07 -0.04 2.12 1.89 1jxfA21 VAL 92 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 1jxfA21 VAL 92 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1jxfA21 GLY 93 H -0.76 0.34 0.22 -0.55 8.43 7.68 1jxfA21 GLY 93 HA2 -0.40 0.22 0.98 -0.51 4.01 4.31 1jxfA21 GLY 93 HA3 -1.93 0.00 0.36 -0.51 4.01 1.93 1jxfA21 LYS 94 H -0.01 0.59 0.29 -0.55 8.42 8.73 1jxfA21 LYS 94 HA 0.11 0.16 1.06 -0.75 4.32 4.89 1jxfA21 LYS 94 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1jxfA21 LYS 94 HB3 0.07 -0.02 0.01 -0.04 1.79 1.80 1jxfA21 LYS 94 HG2 0.04 0.03 -0.04 -0.04 1.46 1.45 1jxfA21 LYS 94 HG3 0.03 0.02 -0.02 -0.04 1.46 1.45 1jxfA21 LYS 94 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1jxfA21 LYS 94 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1jxfA21 LYS 94 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1jxfA21 LYS 94 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 1jxfA21 VAL 95 H 0.29 0.73 0.35 -0.55 8.24 9.06 1jxfA21 VAL 95 HA 0.28 0.15 1.01 -0.75 4.13 4.81 1jxfA21 VAL 95 HB 0.40 0.14 0.13 -0.04 2.12 2.75 1jxfA21 VAL 95 HG13 -0.29 -0.04 -0.25 -0.04 0.97 0.35 1jxfA21 VAL 95 HG23 0.75 0.01 -0.19 -0.04 0.95 1.48 1jxfA21 VAL 96 H 0.15 0.43 0.25 -0.55 8.24 8.52 1jxfA21 VAL 96 HA 0.02 0.24 1.08 -0.75 4.13 4.72 1jxfA21 VAL 96 HB 0.07 0.07 0.15 -0.04 2.12 2.37 1jxfA21 VAL 96 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 1jxfA21 VAL 96 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 1jxfA21 VAL 97 H 0.00 0.46 0.24 -0.55 8.24 8.39 1jxfA21 VAL 97 HA 0.10 0.24 0.86 -0.75 4.13 4.58 1jxfA21 VAL 97 HB 0.03 -0.22 0.12 -0.04 2.12 2.01 1jxfA21 VAL 97 HG13 0.10 0.11 -0.21 -0.04 0.97 0.93 1jxfA21 VAL 97 HG23 -0.06 -0.02 -0.20 -0.04 0.95 0.63 1jxfA21 ASP 98 H 0.06 0.35 -0.02 -0.55 8.40 8.23 1jxfA21 ASP 98 HA 0.02 0.26 0.74 -0.75 4.63 4.89 1jxfA21 ASP 98 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 1jxfA21 ASP 98 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73