============================================================================= 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 4.518 -0.806 2.590 -99.200 -91.000 TRP 31 1.040 0.513 1.648 -2.846 -99.200 -91.000 TRP6 31 1.020 -1.793 2.084 -2.781 -99.200 -91.000 HIS 39 0.900 8.515 -5.023 -1.382 -99.200 -91.000 PHE 43 1.000 -4.449 -1.116 0.659 -99.200 -91.000 HIS 58 0.900 -4.112 -3.226 -5.591 -99.200 -91.000 PHE 63 1.000 8.773 -12.541 -8.789 -99.200 -91.000 PHE 69 1.000 -0.401 -4.064 -7.330 -99.200 -91.000 PHE 73 1.000 -6.272 5.796 -0.111 -99.200 -91.000 TYR 79 0.840 -9.282 2.439 3.932 -99.200 -91.000 TYR 81 0.840 0.072 0.800 2.387 -99.200 -91.000 TYR 82 0.840 -0.344 -6.206 6.692 -99.200 -91.000 HIS 86 0.900 8.824 -8.474 1.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA20 ALA 1 H -0.03 0.00 -0.08 -0.55 8.40 7.75 1jxfA20 ALA 1 HA -0.04 -0.07 0.20 -0.75 4.34 3.68 1jxfA20 ALA 1 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 1jxfA20 ASN 2 H -0.07 0.23 0.08 -0.55 8.53 8.22 1jxfA20 ASN 2 HA -0.10 0.20 0.78 -0.75 4.76 4.90 1jxfA20 ASN 2 HB2 -0.14 0.03 -0.27 -0.04 2.88 2.46 1jxfA20 ASN 2 HB3 -0.17 0.10 -0.44 -0.04 2.79 2.24 1jxfA20 ASN 2 HD21 -0.07 0.00 -0.07 -0.04 7.03 6.85 1jxfA20 ASN 2 HD22 -0.04 -0.01 -0.21 -0.04 7.74 7.45 1jxfA20 ALA 3 H -0.23 0.35 0.31 -0.55 8.40 8.27 1jxfA20 ALA 3 HA -0.14 0.08 0.60 -0.75 4.34 4.13 1jxfA20 ALA 3 HB3 -0.23 0.04 0.08 -0.04 1.41 1.26 1jxfA20 THR 4 H -0.13 0.14 0.23 -0.55 8.28 7.97 1jxfA20 THR 4 HA -0.21 0.14 0.72 -0.75 4.39 4.29 1jxfA20 THR 4 HB -0.08 -0.01 0.16 -0.04 4.32 4.34 1jxfA20 THR 4 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 1jxfA20 VAL 5 H -0.32 0.38 0.15 -0.55 8.24 7.91 1jxfA20 VAL 5 HA -0.10 0.26 0.98 -0.75 4.13 4.52 1jxfA20 VAL 5 HB -0.98 -0.03 0.06 -0.04 2.12 1.14 1jxfA20 VAL 5 HG13 0.15 0.05 -0.36 -0.04 0.97 0.77 1jxfA20 VAL 5 HG23 -0.32 0.06 -0.39 -0.04 0.95 0.27 1jxfA20 LYS 6 H -0.01 0.32 0.23 -0.55 8.42 8.41 1jxfA20 LYS 6 HA 0.08 -0.15 0.87 -0.75 4.32 4.37 1jxfA20 LYS 6 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 1jxfA20 LYS 6 HB3 0.01 0.14 0.07 -0.04 1.79 1.96 1jxfA20 LYS 6 HG2 -0.02 -0.09 -0.11 -0.04 1.46 1.21 1jxfA20 LYS 6 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 1jxfA20 LYS 6 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 1jxfA20 LYS 6 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 1jxfA20 LYS 6 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1jxfA20 LYS 6 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1jxfA20 MET 7 H 0.10 0.18 0.12 -0.55 8.47 8.32 1jxfA20 MET 7 HA -0.09 0.04 0.39 -0.75 4.52 4.11 1jxfA20 MET 7 HB2 -0.15 -0.02 0.17 -0.04 2.15 2.12 1jxfA20 MET 7 HB3 -0.57 -0.03 0.08 -0.04 2.03 1.48 1jxfA20 MET 7 HG2 0.24 0.04 -0.13 -0.04 2.63 2.75 1jxfA20 MET 7 HG3 0.52 0.04 -0.13 -0.04 2.56 2.95 1jxfA20 MET 7 HE3 0.13 -0.03 -0.12 -0.04 2.10 2.04 1jxfA20 GLY 8 H -0.54 0.05 0.10 -0.55 8.43 7.50 1jxfA20 GLY 8 HA2 -0.22 -0.21 0.49 -0.51 4.01 3.57 1jxfA20 GLY 8 HA3 -0.09 0.16 0.42 -0.51 4.01 3.99 1jxfA20 SER 9 H -0.07 0.10 0.43 -0.55 8.46 8.37 1jxfA20 SER 9 HA -0.03 0.15 0.35 -0.75 4.49 4.21 1jxfA20 SER 9 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1jxfA20 SER 9 HB3 -0.03 0.16 0.26 -0.04 3.93 4.27 1jxfA20 ASP 10 H -0.02 0.16 0.05 -0.55 8.40 8.05 1jxfA20 ASP 10 HA -0.01 0.06 0.47 -0.75 4.63 4.40 1jxfA20 ASP 10 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 1jxfA20 ASP 10 HB3 -0.01 0.00 0.19 -0.04 2.70 2.84 1jxfA20 SER 11 H -0.01 0.53 -0.06 -0.55 8.46 8.37 1jxfA20 SER 11 HA -0.02 -0.08 0.25 -0.75 4.49 3.88 1jxfA20 SER 11 HB2 -0.02 -0.05 -0.03 -0.04 3.95 3.80 1jxfA20 SER 11 HB3 -0.01 0.17 -0.34 -0.04 3.93 3.70 1jxfA20 GLY 12 H -0.02 0.06 -0.22 -0.55 8.43 7.71 1jxfA20 GLY 12 HA2 -0.01 0.08 0.32 -0.51 4.01 3.88 1jxfA20 GLY 12 HA3 -0.01 0.11 0.34 -0.51 4.01 3.94 1jxfA20 ALA 13 H -0.02 0.22 -0.00 -0.55 8.40 8.06 1jxfA20 ALA 13 HA -0.03 0.16 0.75 -0.75 4.34 4.47 1jxfA20 ALA 13 HB3 -0.02 0.05 -0.09 -0.04 1.41 1.31 1jxfA20 LEU 14 H -0.04 0.21 0.09 -0.55 8.37 8.08 1jxfA20 LEU 14 HA -0.07 -0.07 0.67 -0.75 4.35 4.13 1jxfA20 LEU 14 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1jxfA20 LEU 14 HB3 0.02 0.04 0.13 -0.04 1.64 1.78 1jxfA20 LEU 14 HG -0.07 0.00 0.19 -0.04 1.64 1.73 1jxfA20 LEU 14 HD13 -0.20 0.01 0.03 -0.04 0.93 0.72 1jxfA20 LEU 14 HD23 -0.12 0.01 0.06 -0.04 0.89 0.79 1jxfA20 VAL 15 H -0.13 0.18 0.33 -0.55 8.24 8.08 1jxfA20 VAL 15 HA -0.05 0.10 0.74 -0.75 4.13 4.17 1jxfA20 VAL 15 HB 0.03 0.06 0.01 -0.04 2.12 2.17 1jxfA20 VAL 15 HG13 -0.00 0.01 -0.26 -0.04 0.97 0.68 1jxfA20 VAL 15 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.85 1jxfA20 PHE 16 H 0.22 0.13 0.07 -0.55 8.34 8.21 1jxfA20 PHE 16 HA 0.06 0.17 0.54 -0.75 4.62 4.64 1jxfA20 PHE 16 HB2 -0.03 0.11 0.01 -0.04 3.15 3.19 1jxfA20 PHE 16 HB3 0.08 0.06 -0.21 -0.04 3.06 2.95 1jxfA20 PHE 16 HD2 0.20 0.04 -0.25 -0.04 7.28 7.23 1jxfA20 PHE 16 HE2 0.19 0.11 -0.26 -0.04 7.38 7.37 1jxfA20 PHE 16 HZ 0.10 -0.02 -0.34 -0.04 7.32 7.02 1jxfA20 GLU 17 H 0.14 0.78 0.24 -0.55 8.60 9.21 1jxfA20 GLU 17 HA 0.09 -0.15 0.78 -0.75 4.29 4.25 1jxfA20 GLU 17 HB2 0.03 0.13 -0.06 -0.04 2.09 2.15 1jxfA20 GLU 17 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.96 1jxfA20 GLU 17 HG2 0.04 -0.20 0.20 -0.04 2.34 2.34 1jxfA20 GLU 17 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1jxfA20 PRO 18 HA 0.05 0.02 0.45 -0.51 4.44 4.45 1jxfA20 PRO 18 HB2 0.04 0.14 -0.08 -0.04 2.28 2.33 1jxfA20 PRO 18 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1jxfA20 PRO 18 HG2 0.01 -0.03 -0.00 -0.04 2.03 1.97 1jxfA20 PRO 18 HG3 -0.01 0.03 0.12 -0.04 2.03 2.14 1jxfA20 PRO 18 HD2 -0.02 0.04 0.27 -0.04 3.68 3.92 1jxfA20 PRO 18 HD3 -0.03 0.20 0.44 -0.04 3.65 4.22 1jxfA20 SER 19 H 0.07 0.13 0.23 -0.55 8.46 8.34 1jxfA20 SER 19 HA 0.12 0.14 0.31 -0.75 4.49 4.31 1jxfA20 SER 19 HB2 0.05 0.02 0.16 -0.04 3.95 4.13 1jxfA20 SER 19 HB3 0.06 0.03 0.24 -0.04 3.93 4.22 1jxfA20 THR 20 H 0.06 0.03 -0.46 -0.55 8.28 7.36 1jxfA20 THR 20 HA 0.08 0.34 0.96 -0.75 4.39 5.03 1jxfA20 THR 20 HB 0.04 -0.07 0.04 -0.04 4.32 4.29 1jxfA20 THR 20 HG23 0.04 0.04 -0.06 -0.04 1.22 1.21 1jxfA20 VAL 21 H 0.12 0.33 0.19 -0.55 8.24 8.34 1jxfA20 VAL 21 HA 0.04 0.16 0.97 -0.75 4.13 4.55 1jxfA20 VAL 21 HB -0.00 -0.01 0.04 -0.04 2.12 2.10 1jxfA20 VAL 21 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 1jxfA20 VAL 21 HG23 0.12 -0.04 -0.08 -0.04 0.95 0.91 1jxfA20 THR 22 H 0.04 0.19 0.10 -0.55 8.28 8.06 1jxfA20 THR 22 HA 0.10 0.43 1.01 -0.75 4.39 5.17 1jxfA20 THR 22 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 1jxfA20 THR 22 HG23 0.04 0.01 -0.17 -0.04 1.22 1.06 1jxfA20 ILE 23 H 0.16 0.44 0.25 -0.55 8.25 8.54 1jxfA20 ILE 23 HA 0.03 0.19 0.96 -0.75 4.18 4.60 1jxfA20 ILE 23 HB 0.00 -0.08 0.18 -0.04 1.89 1.96 1jxfA20 ILE 23 HG12 0.10 -0.06 -0.06 -0.04 1.49 1.43 1jxfA20 ILE 23 HG13 0.32 0.04 0.05 -0.04 1.21 1.59 1jxfA20 ILE 23 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1jxfA20 ILE 23 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 1jxfA20 LYS 24 H 0.03 0.09 0.16 -0.55 8.42 8.15 1jxfA20 LYS 24 HA 0.05 0.09 0.56 -0.75 4.32 4.26 1jxfA20 LYS 24 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1jxfA20 LYS 24 HB3 0.03 0.03 0.17 -0.04 1.79 1.98 1jxfA20 LYS 24 HG2 0.02 0.05 0.05 -0.04 1.46 1.53 1jxfA20 LYS 24 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 1jxfA20 LYS 24 HD2 0.01 -0.06 0.10 -0.04 1.69 1.70 1jxfA20 LYS 24 HD3 0.00 0.04 0.04 -0.04 1.68 1.72 1jxfA20 LYS 24 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1jxfA20 LYS 24 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1jxfA20 ALA 25 H 0.05 0.17 0.21 -0.55 8.40 8.28 1jxfA20 ALA 25 HA 0.10 0.29 0.82 -0.75 4.34 4.79 1jxfA20 ALA 25 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1jxfA20 GLY 26 H 0.09 0.77 0.47 -0.55 8.43 9.21 1jxfA20 GLY 26 HA2 0.05 -0.10 0.33 -0.51 4.01 3.77 1jxfA20 GLY 26 HA3 0.04 0.14 0.74 -0.51 4.01 4.42 1jxfA20 GLU 27 H 0.07 0.16 -0.40 -0.55 8.60 7.87 1jxfA20 GLU 27 HA 0.00 0.16 0.61 -0.75 4.29 4.31 1jxfA20 GLU 27 HB2 0.02 -0.05 -0.08 -0.04 2.09 1.93 1jxfA20 GLU 27 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 1jxfA20 GLU 27 HG2 -0.05 0.05 0.16 -0.04 2.34 2.46 1jxfA20 GLU 27 HG3 -0.02 0.04 0.11 -0.04 2.34 2.43 1jxfA20 GLU 28 H -0.07 0.17 0.22 -0.55 8.60 8.37 1jxfA20 GLU 28 HA -0.12 0.11 1.09 -0.75 4.29 4.61 1jxfA20 GLU 28 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 1jxfA20 GLU 28 HB3 -0.05 0.02 0.25 -0.04 1.99 2.17 1jxfA20 GLU 28 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 1jxfA20 GLU 28 HG3 0.01 0.08 0.08 -0.04 2.34 2.47 1jxfA20 VAL 29 H -0.20 0.36 0.36 -0.55 8.24 8.21 1jxfA20 VAL 29 HA -0.41 -0.02 0.93 -0.75 4.13 3.88 1jxfA20 VAL 29 HB -0.99 -0.07 -0.07 -0.04 2.12 0.95 1jxfA20 VAL 29 HG13 -1.47 0.04 -0.17 -0.04 0.97 -0.66 1jxfA20 VAL 29 HG23 -0.99 0.05 -0.12 -0.04 0.95 -0.15 1jxfA20 LYS 30 H -0.47 0.86 0.33 -0.55 8.42 8.59 1jxfA20 LYS 30 HA 0.11 0.40 1.08 -0.75 4.32 5.16 1jxfA20 LYS 30 HB2 -0.08 -0.12 -0.19 -0.04 1.87 1.44 1jxfA20 LYS 30 HB3 -0.11 -0.04 -0.08 -0.04 1.79 1.52 1jxfA20 LYS 30 HG2 0.09 0.14 0.20 -0.04 1.46 1.84 1jxfA20 LYS 30 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 1jxfA20 LYS 30 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 1jxfA20 LYS 30 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 1jxfA20 LYS 30 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1jxfA20 LYS 30 HE3 -0.04 -0.03 -0.11 -0.04 2.99 2.76 1jxfA20 TRP 31 H 0.32 0.42 0.30 -0.55 7.97 8.46 1jxfA20 TRP 31 HA 0.02 0.47 1.02 -0.75 4.62 5.38 1jxfA20 TRP 31 HB2 0.08 -0.19 0.04 -0.04 3.23 3.12 1jxfA20 TRP 31 HB3 0.06 -0.03 0.00 -0.04 3.23 3.22 1jxfA20 TRP 31 HD1 0.19 -0.02 -0.09 -0.04 7.22 7.25 1jxfA20 TRP 31 HE1 -0.16 -0.02 -0.19 -0.04 10.20 9.79 1jxfA20 TRP 31 HE3 0.06 0.04 -0.60 -0.04 7.59 7.05 1jxfA20 TRP 31 HZ2 -0.49 -0.01 -0.17 -0.04 7.44 6.73 1jxfA20 TRP 31 HZ3 0.06 -0.08 -0.39 -0.04 7.13 6.68 1jxfA20 TRP 31 HH2 0.35 -0.03 -0.19 -0.04 7.19 7.28 1jxfA20 VAL 32 H 0.16 0.30 0.18 -0.55 8.24 8.34 1jxfA20 VAL 32 HA 0.01 0.31 0.99 -0.75 4.13 4.68 1jxfA20 VAL 32 HB 0.00 -0.07 -0.00 -0.04 2.12 2.01 1jxfA20 VAL 32 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 1jxfA20 VAL 32 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 1jxfA20 ASN 33 H -0.03 0.50 0.26 -0.55 8.53 8.71 1jxfA20 ASN 33 HA 0.02 0.02 0.68 -0.75 4.76 4.73 1jxfA20 ASN 33 HB2 -0.05 0.01 0.10 -0.04 2.88 2.90 1jxfA20 ASN 33 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 1jxfA20 ASN 33 HD21 0.02 -0.06 -0.17 -0.04 7.03 6.78 1jxfA20 ASN 33 HD22 0.10 -0.03 -0.18 -0.04 7.74 7.59 1jxfA20 ASN 34 H 0.01 0.17 0.08 -0.55 8.53 8.25 1jxfA20 ASN 34 HA -0.01 0.19 0.91 -0.75 4.76 5.10 1jxfA20 ASN 34 HB2 -0.01 0.46 0.11 -0.04 2.88 3.41 1jxfA20 ASN 34 HB3 -0.01 -0.11 0.07 -0.04 2.79 2.70 1jxfA20 ASN 34 HD21 -0.02 0.32 -0.22 -0.04 7.03 7.08 1jxfA20 ASN 34 HD22 -0.01 -0.06 -0.14 -0.04 7.74 7.48 1jxfA20 LYS 35 H 0.01 0.40 0.17 -0.55 8.42 8.44 1jxfA20 LYS 35 HA -0.02 0.19 0.78 -0.75 4.32 4.52 1jxfA20 LYS 35 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 1jxfA20 LYS 35 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1jxfA20 LYS 35 HG2 -0.04 0.04 0.10 -0.04 1.46 1.51 1jxfA20 LYS 35 HG3 -0.03 0.06 -0.14 -0.04 1.46 1.31 1jxfA20 LYS 35 HD2 -0.03 0.04 -0.03 -0.04 1.69 1.64 1jxfA20 LYS 35 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.58 1jxfA20 LYS 35 HE2 -0.06 -0.03 0.03 -0.04 2.99 2.90 1jxfA20 LYS 35 HE3 -0.04 0.04 -0.00 -0.04 2.99 2.95 1jxfA20 LEU 36 H -0.05 0.13 0.12 -0.55 8.37 8.02 1jxfA20 LEU 36 HA -0.10 0.08 0.33 -0.75 4.35 3.91 1jxfA20 LEU 36 HB2 0.12 0.15 0.37 -0.04 1.64 2.24 1jxfA20 LEU 36 HB3 -0.14 0.03 0.13 -0.04 1.64 1.63 1jxfA20 LEU 36 HG -0.03 -0.07 -0.28 -0.04 1.64 1.22 1jxfA20 LEU 36 HD13 0.02 -0.06 -0.31 -0.04 0.93 0.54 1jxfA20 LEU 36 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 1jxfA20 SER 37 H -0.14 0.00 0.03 -0.55 8.46 7.81 1jxfA20 SER 37 HA -0.10 0.10 0.38 -0.75 4.49 4.12 1jxfA20 SER 37 HB2 -0.10 0.03 0.03 -0.04 3.95 3.87 1jxfA20 SER 37 HB3 -0.24 -0.09 -0.00 -0.04 3.93 3.55 1jxfA20 PRO 38 HA 0.07 0.28 0.49 -0.51 4.44 4.77 1jxfA20 PRO 38 HB2 0.19 -0.07 -0.01 -0.04 2.28 2.35 1jxfA20 PRO 38 HB3 0.53 0.04 0.08 -0.04 2.02 2.64 1jxfA20 PRO 38 HG2 0.10 0.00 0.07 -0.04 2.03 2.16 1jxfA20 PRO 38 HG3 0.34 0.04 0.07 -0.04 2.03 2.44 1jxfA20 PRO 38 HD2 0.06 0.10 0.23 -0.04 3.68 4.04 1jxfA20 PRO 38 HD3 0.20 0.12 0.29 -0.04 3.65 4.23 1jxfA20 HIS 39 H 0.21 0.14 0.14 -0.55 8.41 8.37 1jxfA20 HIS 39 HA 0.21 0.15 0.95 -0.75 4.63 5.18 1jxfA20 HIS 39 HB2 0.07 -0.05 -0.05 -0.04 3.26 3.19 1jxfA20 HIS 39 HB3 0.10 -0.05 0.08 -0.04 3.20 3.30 1jxfA20 HIS 39 HD2 0.33 -0.11 0.16 -0.04 6.97 7.30 1jxfA20 HIS 39 HE1 -0.20 -0.15 0.13 -0.04 7.75 7.49 1jxfA20 ASN 40 H 0.25 0.04 0.11 -0.55 8.53 8.38 1jxfA20 ASN 40 HA 0.27 0.31 0.73 -0.75 4.76 5.33 1jxfA20 ASN 40 HB2 0.14 -0.11 0.08 -0.04 2.88 2.95 1jxfA20 ASN 40 HB3 0.12 0.06 -0.05 -0.04 2.79 2.89 1jxfA20 ASN 40 HD21 0.06 0.09 -0.11 -0.04 7.03 7.02 1jxfA20 ASN 40 HD22 0.06 0.06 -0.48 -0.04 7.74 7.34 1jxfA20 ILE 41 H 0.05 0.11 -0.09 -0.55 8.25 7.77 1jxfA20 ILE 41 HA 0.19 0.26 0.78 -0.75 4.18 4.65 1jxfA20 ILE 41 HB -0.23 -0.07 0.07 -0.04 1.89 1.62 1jxfA20 ILE 41 HG12 0.17 0.21 -0.55 -0.04 1.49 1.28 1jxfA20 ILE 41 HG13 0.21 -0.05 -0.33 -0.04 1.21 1.00 1jxfA20 ILE 41 HG23 -0.55 0.02 -0.20 -0.04 0.93 0.15 1jxfA20 ILE 41 HD13 -0.50 0.00 -0.15 -0.04 0.88 0.19 1jxfA20 VAL 42 H 0.14 0.61 0.15 -0.55 8.24 8.59 1jxfA20 VAL 42 HA 0.16 0.33 1.04 -0.75 4.13 4.90 1jxfA20 VAL 42 HB 0.14 -0.01 -0.08 -0.04 2.12 2.13 1jxfA20 VAL 42 HG13 0.10 0.01 0.01 -0.04 0.97 1.05 1jxfA20 VAL 42 HG23 0.26 0.03 -0.14 -0.04 0.95 1.06 1jxfA20 PHE 43 H 0.34 0.20 0.17 -0.55 8.34 8.51 1jxfA20 PHE 43 HA -0.13 0.08 0.71 -0.75 4.62 4.53 1jxfA20 PHE 43 HB2 -0.05 0.12 -0.01 -0.04 3.15 3.17 1jxfA20 PHE 43 HB3 0.05 -0.09 -0.25 -0.04 3.06 2.72 1jxfA20 PHE 43 HD2 -0.06 -0.20 -0.13 -0.04 7.28 6.85 1jxfA20 PHE 43 HE2 -0.21 -0.10 -0.10 -0.04 7.38 6.93 1jxfA20 PHE 43 HZ -1.06 -0.09 -0.14 -0.04 7.32 5.99 1jxfA20 ALA 44 H -0.33 0.71 0.29 -0.55 8.40 8.52 1jxfA20 ALA 44 HA 0.01 0.07 0.71 -0.75 4.34 4.37 1jxfA20 ALA 44 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1jxfA20 ALA 45 H 0.04 0.20 0.06 -0.55 8.40 8.15 1jxfA20 ALA 45 HA -0.00 -0.07 0.23 -0.75 4.34 3.74 1jxfA20 ALA 45 HB3 0.00 0.03 -0.03 -0.04 1.41 1.38 1jxfA20 ASP 46 H -0.05 0.07 0.31 -0.55 8.40 8.18 1jxfA20 ASP 46 HA -0.02 0.20 1.04 -0.75 4.63 5.09 1jxfA20 ASP 46 HB2 -0.01 0.15 0.10 -0.04 2.71 2.90 1jxfA20 ASP 46 HB3 -0.03 -0.10 0.36 -0.04 2.70 2.88 1jxfA20 GLY 47 H -0.05 0.25 -0.07 -0.55 8.43 8.00 1jxfA20 GLY 47 HA2 -0.05 0.01 0.37 -0.51 4.01 3.83 1jxfA20 GLY 47 HA3 -0.08 0.22 0.88 -0.51 4.01 4.52 1jxfA20 VAL 48 H -0.18 0.07 -0.32 -0.55 8.24 7.26 1jxfA20 VAL 48 HA -0.18 0.21 0.66 -0.75 4.13 4.06 1jxfA20 VAL 48 HB -0.64 0.10 -0.11 -0.04 2.12 1.42 1jxfA20 VAL 48 HG13 -0.40 -0.00 -0.18 -0.04 0.97 0.34 1jxfA20 VAL 48 HG23 -0.50 0.01 -0.05 -0.04 0.95 0.37 1jxfA20 ASP 49 H -0.10 0.12 0.10 -0.55 8.40 7.97 1jxfA20 ASP 49 HA -0.03 0.19 0.52 -0.75 4.63 4.55 1jxfA20 ASP 49 HB2 0.00 -0.26 -0.01 -0.04 2.71 2.40 1jxfA20 ASP 49 HB3 -0.01 0.07 0.09 -0.04 2.70 2.81 1jxfA20 ALA 50 H -0.01 0.22 0.16 -0.55 8.40 8.22 1jxfA20 ALA 50 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1jxfA20 ALA 50 HB3 0.00 0.04 0.14 -0.04 1.41 1.56 1jxfA20 ASP 51 H 0.00 0.12 -0.00 -0.55 8.40 7.97 1jxfA20 ASP 51 HA -0.00 0.12 0.31 -0.75 4.63 4.30 1jxfA20 ASP 51 HB2 0.00 -0.10 0.07 -0.04 2.71 2.64 1jxfA20 ASP 51 HB3 -0.00 0.08 -0.06 -0.04 2.70 2.68 1jxfA20 THR 52 H 0.02 -0.02 -0.44 -0.55 8.28 7.29 1jxfA20 THR 52 HA 0.04 0.06 0.38 -0.75 4.39 4.12 1jxfA20 THR 52 HB 0.05 0.05 0.14 -0.04 4.32 4.53 1jxfA20 THR 52 HG23 0.25 -0.01 -0.09 -0.04 1.22 1.33 1jxfA20 ALA 53 H 0.12 0.68 0.04 -0.55 8.40 8.69 1jxfA20 ALA 53 HA 0.33 -0.04 0.28 -0.75 4.34 4.15 1jxfA20 ALA 53 HB3 0.18 0.02 -0.09 -0.04 1.41 1.48 1jxfA20 ALA 54 H 0.02 0.43 -0.81 -0.55 8.40 7.50 1jxfA20 ALA 54 HA -0.03 0.00 0.44 -0.75 4.34 4.00 1jxfA20 ALA 54 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.39 1jxfA20 LYS 55 H -0.06 0.65 0.09 -0.55 8.42 8.55 1jxfA20 LYS 55 HA -0.15 0.10 0.62 -0.75 4.32 4.14 1jxfA20 LYS 55 HB2 -0.06 0.06 0.23 -0.04 1.87 2.06 1jxfA20 LYS 55 HB3 -0.10 -0.07 0.05 -0.04 1.79 1.63 1jxfA20 LYS 55 HG2 -0.10 0.01 0.11 -0.04 1.46 1.43 1jxfA20 LYS 55 HG3 -0.07 -0.00 0.05 -0.04 1.46 1.39 1jxfA20 LYS 55 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 1jxfA20 LYS 55 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 1jxfA20 LYS 55 HE2 -0.04 0.01 0.01 -0.04 2.99 2.92 1jxfA20 LYS 55 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1jxfA20 LEU 56 H -0.20 0.28 -0.14 -0.55 8.37 7.76 1jxfA20 LEU 56 HA -0.51 0.02 0.61 -0.75 4.35 3.72 1jxfA20 LEU 56 HB2 -0.38 -0.02 0.03 -0.04 1.64 1.23 1jxfA20 LEU 56 HB3 -0.73 -0.06 0.04 -0.04 1.64 0.85 1jxfA20 LEU 56 HG -0.21 -0.29 0.04 -0.04 1.64 1.13 1jxfA20 LEU 56 HD13 -0.20 -0.00 0.00 -0.04 0.93 0.69 1jxfA20 LEU 56 HD23 -0.87 -0.04 -0.14 -0.04 0.89 -0.20 1jxfA20 SER 57 H -0.34 0.16 -0.77 -0.55 8.46 6.96 1jxfA20 SER 57 HA -0.24 -0.16 0.74 -0.75 4.49 4.08 1jxfA20 SER 57 HB2 -0.09 0.14 0.33 -0.04 3.95 4.29 1jxfA20 SER 57 HB3 -0.09 -0.00 0.13 -0.04 3.93 3.93 1jxfA20 HIS 58 H 0.09 0.14 0.31 -0.55 8.41 8.41 1jxfA20 HIS 58 HA -0.33 0.16 0.78 -0.75 4.63 4.48 1jxfA20 HIS 58 HB2 -0.28 0.03 0.16 -0.04 3.26 3.13 1jxfA20 HIS 58 HB3 -0.56 -0.24 0.14 -0.04 3.20 2.49 1jxfA20 HIS 58 HD2 -0.48 0.02 -0.14 -0.04 6.97 6.32 1jxfA20 HIS 58 HE1 -0.10 0.00 0.09 -0.04 7.75 7.70 1jxfA20 LYS 59 H -0.18 0.11 0.05 -0.55 8.42 7.84 1jxfA20 LYS 59 HA -0.02 -0.07 0.35 -0.75 4.32 3.83 1jxfA20 LYS 59 HB2 -0.06 0.06 -0.23 -0.04 1.87 1.60 1jxfA20 LYS 59 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 1jxfA20 LYS 59 HG2 0.03 -0.10 0.19 -0.04 1.46 1.55 1jxfA20 LYS 59 HG3 0.00 0.13 -0.05 -0.04 1.46 1.50 1jxfA20 LYS 59 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1jxfA20 LYS 59 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1jxfA20 LYS 59 HE2 0.05 -0.08 -0.03 -0.04 2.99 2.89 1jxfA20 LYS 59 HE3 0.06 0.01 -0.03 -0.04 2.99 2.98 1jxfA20 GLY 60 H -0.19 0.12 0.12 -0.55 8.43 7.94 1jxfA20 GLY 60 HA2 0.10 0.20 0.95 -0.51 4.01 4.75 1jxfA20 GLY 60 HA3 0.24 0.06 0.29 -0.51 4.01 4.09 1jxfA20 LEU 61 H 0.13 0.17 0.10 -0.55 8.37 8.23 1jxfA20 LEU 61 HA 0.16 -0.01 0.33 -0.75 4.35 4.08 1jxfA20 LEU 61 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1jxfA20 LEU 61 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 1jxfA20 LEU 61 HG -0.13 0.05 -0.04 -0.04 1.64 1.47 1jxfA20 LEU 61 HD13 -0.16 -0.01 -0.33 -0.04 0.93 0.40 1jxfA20 LEU 61 HD23 0.11 -0.04 -0.02 -0.04 0.89 0.90 1jxfA20 ALA 62 H 0.27 0.07 0.09 -0.55 8.40 8.28 1jxfA20 ALA 62 HA 0.13 0.19 0.93 -0.75 4.34 4.85 1jxfA20 ALA 62 HB3 0.15 0.05 0.13 -0.04 1.41 1.70 1jxfA20 PHE 63 H 0.20 0.24 -0.00 -0.55 8.34 8.23 1jxfA20 PHE 63 HA 0.02 0.16 0.63 -0.75 4.62 4.67 1jxfA20 PHE 63 HB2 0.03 -0.04 -0.20 -0.04 3.15 2.90 1jxfA20 PHE 63 HB3 0.02 0.04 0.12 -0.04 3.06 3.20 1jxfA20 PHE 63 HD2 0.02 -0.05 -0.24 -0.04 7.28 6.96 1jxfA20 PHE 63 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1jxfA20 PHE 63 HZ 0.00 0.04 -0.04 -0.04 7.32 7.28 1jxfA20 ALA 64 H 0.05 0.15 -0.00 -0.55 8.40 8.05 1jxfA20 ALA 64 HA 0.03 0.18 0.76 -0.75 4.34 4.56 1jxfA20 ALA 64 HB3 0.04 0.03 -0.09 -0.04 1.41 1.34 1jxfA20 ALA 65 H -0.00 0.19 0.02 -0.55 8.40 8.06 1jxfA20 ALA 65 HA -0.02 0.12 0.44 -0.75 4.34 4.12 1jxfA20 ALA 65 HB3 -0.01 0.02 0.17 -0.04 1.41 1.54 1jxfA20 GLY 66 H -0.03 0.30 0.48 -0.55 8.43 8.64 1jxfA20 GLY 66 HA2 -0.02 0.04 0.29 -0.51 4.01 3.81 1jxfA20 GLY 66 HA3 -0.02 0.10 0.62 -0.51 4.01 4.21 1jxfA20 GLU 67 H -0.06 0.12 0.33 -0.55 8.60 8.44 1jxfA20 GLU 67 HA -0.11 0.23 1.05 -0.75 4.29 4.71 1jxfA20 GLU 67 HB2 -0.10 0.01 0.22 -0.04 2.09 2.17 1jxfA20 GLU 67 HB3 -0.36 -0.02 -0.01 -0.04 1.99 1.56 1jxfA20 GLU 67 HG2 -0.06 0.07 -0.03 -0.04 2.34 2.28 1jxfA20 GLU 67 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 1jxfA20 SER 68 H -0.18 0.26 0.17 -0.55 8.46 8.16 1jxfA20 SER 68 HA -0.11 0.19 0.89 -0.75 4.49 4.70 1jxfA20 SER 68 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.95 1jxfA20 SER 68 HB3 0.01 0.11 0.17 -0.04 3.93 4.19 1jxfA20 PHE 69 H 0.08 0.08 0.15 -0.55 8.34 8.10 1jxfA20 PHE 69 HA -0.03 0.20 0.84 -0.75 4.62 4.88 1jxfA20 PHE 69 HB2 -0.23 -0.04 0.03 -0.04 3.15 2.87 1jxfA20 PHE 69 HB3 -1.25 0.08 0.09 -0.04 3.06 1.93 1jxfA20 PHE 69 HD2 -0.21 0.06 -0.03 -0.04 7.28 7.05 1jxfA20 PHE 69 HE2 -0.00 0.07 -0.01 -0.04 7.38 7.40 1jxfA20 PHE 69 HZ 0.03 0.07 -0.09 -0.04 7.32 7.28 1jxfA20 THR 70 H 0.55 0.25 0.23 -0.55 8.28 8.76 1jxfA20 THR 70 HA 0.42 0.39 0.91 -0.75 4.39 5.37 1jxfA20 THR 70 HB 0.18 -0.03 0.01 -0.04 4.32 4.44 1jxfA20 THR 70 HG23 0.08 0.02 0.07 -0.04 1.22 1.35 1jxfA20 SER 71 H 0.26 0.32 0.32 -0.55 8.46 8.81 1jxfA20 SER 71 HA 0.04 0.27 0.86 -0.75 4.49 4.92 1jxfA20 SER 71 HB2 0.19 0.13 -0.13 -0.04 3.95 4.10 1jxfA20 SER 71 HB3 0.73 -0.07 -0.09 -0.04 3.93 4.46 1jxfA20 THR 72 H -0.00 0.24 0.07 -0.55 8.28 8.04 1jxfA20 THR 72 HA 0.07 0.20 0.92 -0.75 4.39 4.83 1jxfA20 THR 72 HB -0.02 -0.03 0.11 -0.04 4.32 4.35 1jxfA20 THR 72 HG23 0.02 0.00 -0.07 -0.04 1.22 1.14 1jxfA20 PHE 73 H 0.22 0.63 0.18 -0.55 8.34 8.81 1jxfA20 PHE 73 HA -0.09 0.13 0.72 -0.75 4.62 4.63 1jxfA20 PHE 73 HB2 -0.01 0.22 -0.04 -0.04 3.15 3.29 1jxfA20 PHE 73 HB3 0.02 -0.00 0.08 -0.04 3.06 3.12 1jxfA20 PHE 73 HD2 -0.02 -0.07 -0.55 -0.04 7.28 6.60 1jxfA20 PHE 73 HE2 0.16 0.01 -0.16 -0.04 7.38 7.34 1jxfA20 PHE 73 HZ 0.22 0.02 -0.13 -0.04 7.32 7.39 1jxfA20 THR 74 H 0.07 0.21 -0.34 -0.55 8.28 7.67 1jxfA20 THR 74 HA 0.07 -0.04 0.67 -0.75 4.39 4.35 1jxfA20 THR 74 HB 0.04 0.04 -0.02 -0.04 4.32 4.33 1jxfA20 THR 74 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 1jxfA20 GLU 75 H 0.08 0.04 0.02 -0.55 8.60 8.20 1jxfA20 GLU 75 HA 0.05 0.17 0.44 -0.75 4.29 4.20 1jxfA20 GLU 75 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 1jxfA20 GLU 75 HB3 0.15 -0.07 0.04 -0.04 1.99 2.07 1jxfA20 GLU 75 HG2 0.02 -0.12 -0.14 -0.04 2.34 2.05 1jxfA20 GLU 75 HG3 0.03 0.22 -0.31 -0.04 2.34 2.24 1jxfA20 PRO 76 HA 0.06 -0.01 0.38 -0.51 4.44 4.36 1jxfA20 PRO 76 HB2 0.02 0.10 0.05 -0.04 2.28 2.41 1jxfA20 PRO 76 HB3 0.04 -0.21 -0.08 -0.04 2.02 1.73 1jxfA20 PRO 76 HG2 0.02 0.02 0.13 -0.04 2.03 2.15 1jxfA20 PRO 76 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1jxfA20 PRO 76 HD2 0.03 0.03 0.18 -0.04 3.68 3.87 1jxfA20 PRO 76 HD3 0.04 0.22 0.27 -0.04 3.65 4.14 1jxfA20 GLY 77 H 0.04 0.15 0.19 -0.55 8.43 8.26 1jxfA20 GLY 77 HA2 -0.06 0.15 0.44 -0.51 4.01 4.04 1jxfA20 GLY 77 HA3 -0.16 -0.07 0.25 -0.51 4.01 3.52 1jxfA20 THR 78 H -0.28 0.16 -0.01 -0.55 8.28 7.60 1jxfA20 THR 78 HA -0.01 0.26 0.74 -0.75 4.39 4.63 1jxfA20 THR 78 HB -0.07 -0.05 0.09 -0.04 4.32 4.25 1jxfA20 THR 78 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 1jxfA20 TYR 79 H 0.22 0.20 -0.02 -0.55 8.29 8.14 1jxfA20 TYR 79 HA 0.02 0.07 0.82 -0.75 4.56 4.71 1jxfA20 TYR 79 HB2 0.06 -0.01 0.09 -0.04 3.06 3.15 1jxfA20 TYR 79 HB3 0.29 0.05 -0.13 -0.04 2.98 3.15 1jxfA20 TYR 79 HD2 -0.10 0.02 -0.18 -0.04 7.15 6.84 1jxfA20 TYR 79 HE2 -0.12 0.05 -0.23 -0.04 6.85 6.51 1jxfA20 THR 80 H 0.00 0.21 0.15 -0.55 8.28 8.10 1jxfA20 THR 80 HA -0.06 0.15 0.76 -0.75 4.39 4.49 1jxfA20 THR 80 HB -0.04 0.08 0.30 -0.04 4.32 4.62 1jxfA20 THR 80 HG23 -0.06 0.04 0.01 -0.04 1.22 1.17 1jxfA20 TYR 81 H -0.22 0.22 0.18 -0.55 8.29 7.93 1jxfA20 TYR 81 HA -0.72 0.19 1.19 -0.75 4.56 4.46 1jxfA20 TYR 81 HB2 -1.10 0.04 -0.30 -0.04 3.06 1.66 1jxfA20 TYR 81 HB3 -1.41 -0.04 -0.20 -0.04 2.98 1.29 1jxfA20 TYR 81 HD2 -0.36 0.09 -0.14 -0.04 7.15 6.71 1jxfA20 TYR 81 HE2 0.26 -0.00 -0.18 -0.04 6.85 6.89 1jxfA20 TYR 82 H -0.62 0.64 0.36 -0.55 8.29 8.13 1jxfA20 TYR 82 HA -0.57 0.08 0.83 -0.75 4.56 4.15 1jxfA20 TYR 82 HB2 0.04 0.10 0.24 -0.04 3.06 3.41 1jxfA20 TYR 82 HB3 -0.15 -0.02 0.07 -0.04 2.98 2.83 1jxfA20 TYR 82 HD2 -0.01 -0.03 -0.32 -0.04 7.15 6.75 1jxfA20 TYR 82 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.72 1jxfA20 CYS 83 H 0.52 0.36 0.20 -0.55 8.50 9.04 1jxfA20 CYS 83 HA 0.43 0.24 0.57 -0.75 4.58 5.07 1jxfA20 CYS 83 HB2 0.50 -0.03 -0.00 -0.04 2.97 3.39 1jxfA20 CYS 83 HB3 0.67 -0.03 0.10 -0.04 2.97 3.67 1jxfA20 GLU 84 H 0.19 0.06 0.10 -0.55 8.60 8.41 1jxfA20 GLU 84 HA 0.12 0.18 0.49 -0.75 4.29 4.33 1jxfA20 GLU 84 HB2 0.12 -0.10 0.07 -0.04 2.09 2.13 1jxfA20 GLU 84 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 1jxfA20 GLU 84 HG2 0.10 0.04 0.03 -0.04 2.34 2.47 1jxfA20 GLU 84 HG3 0.11 0.02 -0.04 -0.04 2.34 2.40 1jxfA20 PRO 85 HA -0.16 0.15 0.46 -0.51 4.44 4.39 1jxfA20 PRO 85 HB2 -0.59 0.11 0.05 -0.04 2.28 1.81 1jxfA20 PRO 85 HB3 -0.17 0.01 0.08 -0.04 2.02 1.90 1jxfA20 PRO 85 HG2 -0.56 0.32 0.04 -0.04 2.03 1.79 1jxfA20 PRO 85 HG3 -0.09 -0.05 -0.09 -0.04 2.03 1.76 1jxfA20 PRO 85 HD2 -0.01 -0.02 0.12 -0.04 3.68 3.74 1jxfA20 PRO 85 HD3 0.02 0.02 0.16 -0.04 3.65 3.81 1jxfA20 HIS 86 H -0.09 0.03 -1.18 -0.55 8.41 6.63 1jxfA20 HIS 86 HA 0.03 0.22 0.59 -0.75 4.63 4.71 1jxfA20 HIS 86 HB2 0.14 -0.04 0.16 -0.04 3.26 3.48 1jxfA20 HIS 86 HB3 0.06 0.00 0.10 -0.04 3.20 3.32 1jxfA20 HIS 86 HD2 0.34 -0.11 -0.01 -0.04 6.97 7.16 1jxfA20 HIS 86 HE1 -0.17 0.05 -0.14 -0.04 7.75 7.44 1jxfA20 ARG 87 H -0.03 0.31 -0.23 -0.55 8.46 7.95 1jxfA20 ARG 87 HA -0.17 0.14 0.83 -0.75 4.34 4.39 1jxfA20 ARG 87 HB2 -0.50 -0.06 0.19 -0.04 1.90 1.49 1jxfA20 ARG 87 HB3 -0.21 0.16 0.19 -0.04 1.80 1.89 1jxfA20 ARG 87 HG2 -0.07 0.28 0.15 -0.04 1.67 1.99 1jxfA20 ARG 87 HG3 -0.09 -0.04 -0.00 -0.04 1.67 1.50 1jxfA20 ARG 87 HD2 -0.17 -0.03 0.10 -0.04 3.22 3.09 1jxfA20 ARG 87 HD3 -0.07 -0.03 0.06 -0.04 3.22 3.13 1jxfA20 GLY 88 H 0.01 0.10 -0.50 -0.55 8.43 7.49 1jxfA20 GLY 88 HA2 -0.04 0.03 0.24 -0.51 4.01 3.74 1jxfA20 GLY 88 HA3 -0.03 0.15 0.52 -0.51 4.01 4.13 1jxfA20 ALA 89 H 0.03 -0.10 0.14 -0.55 8.40 7.93 1jxfA20 ALA 89 HA 0.02 0.24 0.83 -0.75 4.34 4.69 1jxfA20 ALA 89 HB3 0.06 0.01 -0.03 -0.04 1.41 1.41 1jxfA20 GLY 90 H 0.06 -0.13 0.24 -0.55 8.43 8.05 1jxfA20 GLY 90 HA2 0.03 0.03 0.29 -0.51 4.01 3.85 1jxfA20 GLY 90 HA3 0.03 0.23 0.84 -0.51 4.01 4.60 1jxfA20 MET 91 H 0.10 0.01 0.19 -0.55 8.47 8.23 1jxfA20 MET 91 HA 0.16 0.22 0.98 -0.75 4.52 5.13 1jxfA20 MET 91 HB2 0.07 0.10 -0.06 -0.04 2.15 2.21 1jxfA20 MET 91 HB3 0.22 -0.02 0.27 -0.04 2.03 2.45 1jxfA20 MET 91 HG2 0.19 -0.04 -0.18 -0.04 2.63 2.57 1jxfA20 MET 91 HG3 -0.06 0.25 -0.15 -0.04 2.56 2.57 1jxfA20 MET 91 HE3 -0.96 -0.03 -0.33 -0.04 2.10 0.75 1jxfA20 VAL 92 H 0.15 0.34 0.22 -0.55 8.24 8.40 1jxfA20 VAL 92 HA -0.31 0.09 0.91 -0.75 4.13 4.07 1jxfA20 VAL 92 HB -0.03 0.00 -0.02 -0.04 2.12 2.03 1jxfA20 VAL 92 HG13 -0.12 0.10 -0.03 -0.04 0.97 0.88 1jxfA20 VAL 92 HG23 0.09 0.02 -0.21 -0.04 0.95 0.81 1jxfA20 GLY 93 H -1.06 0.73 0.41 -0.55 8.43 7.96 1jxfA20 GLY 93 HA2 -0.29 0.25 0.99 -0.51 4.01 4.45 1jxfA20 GLY 93 HA3 -1.11 -0.03 0.35 -0.51 4.01 2.71 1jxfA20 LYS 94 H 0.02 0.50 0.23 -0.55 8.42 8.61 1jxfA20 LYS 94 HA -0.00 0.05 0.80 -0.75 4.32 4.41 1jxfA20 LYS 94 HB2 -0.03 0.02 -0.20 -0.04 1.87 1.62 1jxfA20 LYS 94 HB3 0.02 -0.01 0.15 -0.04 1.79 1.90 1jxfA20 LYS 94 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 1jxfA20 LYS 94 HG3 0.03 0.11 -0.14 -0.04 1.46 1.42 1jxfA20 LYS 94 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1jxfA20 LYS 94 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1jxfA20 LYS 94 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1jxfA20 LYS 94 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1jxfA20 VAL 95 H 0.19 0.37 0.11 -0.55 8.24 8.36 1jxfA20 VAL 95 HA 0.25 0.10 0.68 -0.75 4.13 4.41 1jxfA20 VAL 95 HB 0.25 0.10 0.25 -0.04 2.12 2.68 1jxfA20 VAL 95 HG13 -0.31 -0.04 -0.16 -0.04 0.97 0.42 1jxfA20 VAL 95 HG23 0.48 -0.01 -0.03 -0.04 0.95 1.35 1jxfA20 VAL 96 H 0.19 0.29 0.27 -0.55 8.24 8.44 1jxfA20 VAL 96 HA 0.05 0.24 0.94 -0.75 4.13 4.61 1jxfA20 VAL 96 HB 0.08 0.24 0.13 -0.04 2.12 2.54 1jxfA20 VAL 96 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 1jxfA20 VAL 96 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 1jxfA20 VAL 97 H 0.04 0.56 0.27 -0.55 8.24 8.57 1jxfA20 VAL 97 HA 0.14 0.28 0.96 -0.75 4.13 4.76 1jxfA20 VAL 97 HB 0.07 -0.22 0.10 -0.04 2.12 2.02 1jxfA20 VAL 97 HG13 0.13 0.05 -0.31 -0.04 0.97 0.80 1jxfA20 VAL 97 HG23 -0.10 -0.01 -0.28 -0.04 0.95 0.52 1jxfA20 ASP 98 H 0.08 0.47 0.02 -0.55 8.40 8.42 1jxfA20 ASP 98 HA 0.04 0.20 0.49 -0.75 4.63 4.61 1jxfA20 ASP 98 HB2 0.05 0.07 0.11 -0.04 2.71 2.89 1jxfA20 ASP 98 HB3 0.03 -0.03 0.08 -0.04 2.70 2.75