============================================================================= 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 5.075 -1.121 2.953 -99.200 -91.000 TRP 31 1.040 0.743 1.775 -2.470 -99.200 -91.000 TRP6 31 1.020 -1.570 2.030 -2.159 -99.200 -91.000 HIS 39 0.900 8.272 -5.331 -1.338 -99.200 -91.000 PHE 43 1.000 -4.264 0.078 2.489 -99.200 -91.000 HIS 58 0.900 -4.155 -2.312 -3.633 -99.200 -91.000 PHE 63 1.000 5.573 -10.984 -10.431 -99.200 -91.000 PHE 69 1.000 -1.297 -4.313 -7.352 -99.200 -91.000 PHE 73 1.000 -7.342 4.962 0.828 -99.200 -91.000 TYR 79 0.840 -9.168 2.567 3.511 -99.200 -91.000 TYR 81 0.840 0.628 0.858 2.416 -99.200 -91.000 TYR 82 0.840 -0.395 -5.801 7.163 -99.200 -91.000 HIS 86 0.900 9.255 -8.495 2.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jxfA22 ALA 1 H -0.03 0.00 0.06 -0.55 8.40 7.88 1jxfA22 ALA 1 HA -0.04 -0.06 0.27 -0.75 4.34 3.76 1jxfA22 ALA 1 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 1jxfA22 ASN 2 H -0.06 0.20 0.19 -0.55 8.53 8.32 1jxfA22 ASN 2 HA -0.09 0.17 0.85 -0.75 4.76 4.94 1jxfA22 ASN 2 HB2 -0.09 0.05 0.18 -0.04 2.88 2.97 1jxfA22 ASN 2 HB3 -0.06 0.04 -0.01 -0.04 2.79 2.72 1jxfA22 ASN 2 HD21 -0.04 0.05 -0.26 -0.04 7.03 6.73 1jxfA22 ASN 2 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.60 1jxfA22 ALA 3 H -0.16 0.46 0.34 -0.55 8.40 8.49 1jxfA22 ALA 3 HA -0.14 0.18 0.93 -0.75 4.34 4.55 1jxfA22 ALA 3 HB3 -0.23 0.03 -0.10 -0.04 1.41 1.08 1jxfA22 THR 4 H -0.17 0.28 0.17 -0.55 8.28 8.01 1jxfA22 THR 4 HA -0.40 0.25 0.88 -0.75 4.39 4.37 1jxfA22 THR 4 HB -0.11 -0.02 0.03 -0.04 4.32 4.18 1jxfA22 THR 4 HG23 -0.11 0.02 -0.14 -0.04 1.22 0.95 1jxfA22 VAL 5 H -0.61 0.58 0.24 -0.55 8.24 7.89 1jxfA22 VAL 5 HA -0.03 0.22 1.02 -0.75 4.13 4.58 1jxfA22 VAL 5 HB -0.31 -0.06 -0.06 -0.04 2.12 1.64 1jxfA22 VAL 5 HG13 0.48 0.10 -0.34 -0.04 0.97 1.17 1jxfA22 VAL 5 HG23 -0.07 0.06 -0.33 -0.04 0.95 0.57 1jxfA22 LYS 6 H 0.07 0.41 0.24 -0.55 8.42 8.59 1jxfA22 LYS 6 HA 0.12 -0.07 0.62 -0.75 4.32 4.23 1jxfA22 LYS 6 HB2 0.05 -0.06 -0.09 -0.04 1.87 1.73 1jxfA22 LYS 6 HB3 0.04 -0.05 0.04 -0.04 1.79 1.77 1jxfA22 LYS 6 HG2 0.08 0.24 0.20 -0.04 1.46 1.93 1jxfA22 LYS 6 HG3 0.04 0.13 -0.30 -0.04 1.46 1.29 1jxfA22 LYS 6 HD2 0.03 -0.01 0.06 -0.04 1.69 1.72 1jxfA22 LYS 6 HD3 0.03 -0.13 -0.02 -0.04 1.68 1.52 1jxfA22 LYS 6 HE2 0.04 0.25 0.15 -0.04 2.99 3.38 1jxfA22 LYS 6 HE3 0.03 -0.07 -0.03 -0.04 2.99 2.87 1jxfA22 MET 7 H 0.13 0.57 0.12 -0.55 8.47 8.74 1jxfA22 MET 7 HA 0.06 0.06 0.25 -0.75 4.52 4.14 1jxfA22 MET 7 HB2 0.09 -0.05 0.09 -0.04 2.15 2.23 1jxfA22 MET 7 HB3 0.01 0.01 -0.10 -0.04 2.03 1.90 1jxfA22 MET 7 HG2 0.15 -0.10 0.03 -0.04 2.63 2.67 1jxfA22 MET 7 HG3 0.01 0.04 -0.06 -0.04 2.56 2.52 1jxfA22 MET 7 HE3 0.15 -0.04 -0.21 -0.04 2.10 1.95 1jxfA22 GLY 8 H 0.01 -0.06 -0.26 -0.55 8.43 7.57 1jxfA22 GLY 8 HA2 -0.18 0.27 0.84 -0.51 4.01 4.44 1jxfA22 GLY 8 HA3 -0.03 -0.04 0.43 -0.51 4.01 3.86 1jxfA22 SER 9 H 0.02 0.21 0.30 -0.55 8.46 8.45 1jxfA22 SER 9 HA 0.02 0.21 0.67 -0.75 4.49 4.64 1jxfA22 SER 9 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1jxfA22 SER 9 HB3 0.01 0.19 -0.14 -0.04 3.93 3.95 1jxfA22 ASP 10 H 0.02 0.24 0.08 -0.55 8.40 8.19 1jxfA22 ASP 10 HA 0.02 0.11 0.65 -0.75 4.63 4.65 1jxfA22 ASP 10 HB2 0.01 0.05 0.18 -0.04 2.71 2.91 1jxfA22 ASP 10 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1jxfA22 SER 11 H 0.02 0.31 -0.19 -0.55 8.46 8.05 1jxfA22 SER 11 HA 0.01 0.16 0.55 -0.75 4.49 4.45 1jxfA22 SER 11 HB2 0.01 0.15 -0.18 -0.04 3.95 3.89 1jxfA22 SER 11 HB3 0.01 -0.19 -0.05 -0.04 3.93 3.66 1jxfA22 GLY 12 H 0.01 0.03 0.09 -0.55 8.43 8.01 1jxfA22 GLY 12 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1jxfA22 GLY 12 HA3 0.00 0.13 0.48 -0.51 4.01 4.12 1jxfA22 ALA 13 H 0.02 0.12 0.18 -0.55 8.40 8.16 1jxfA22 ALA 13 HA 0.00 0.22 0.80 -0.75 4.34 4.61 1jxfA22 ALA 13 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 1jxfA22 LEU 14 H 0.00 0.22 0.06 -0.55 8.37 8.10 1jxfA22 LEU 14 HA 0.03 0.07 0.80 -0.75 4.35 4.49 1jxfA22 LEU 14 HB2 0.17 0.08 0.01 -0.04 1.64 1.86 1jxfA22 LEU 14 HB3 0.21 0.01 -0.02 -0.04 1.64 1.80 1jxfA22 LEU 14 HG -0.03 -0.04 0.19 -0.04 1.64 1.72 1jxfA22 LEU 14 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1jxfA22 LEU 14 HD23 -0.17 0.01 0.03 -0.04 0.89 0.71 1jxfA22 VAL 15 H -0.09 0.19 0.12 -0.55 8.24 7.91 1jxfA22 VAL 15 HA -0.04 0.15 0.81 -0.75 4.13 4.30 1jxfA22 VAL 15 HB 0.03 0.05 -0.05 -0.04 2.12 2.11 1jxfA22 VAL 15 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 1jxfA22 VAL 15 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 1jxfA22 PHE 16 H 0.16 0.10 0.17 -0.55 8.34 8.21 1jxfA22 PHE 16 HA 0.08 0.33 0.55 -0.75 4.62 4.83 1jxfA22 PHE 16 HB2 -0.03 0.03 0.30 -0.04 3.15 3.42 1jxfA22 PHE 16 HB3 0.02 -0.00 -0.04 -0.04 3.06 3.00 1jxfA22 PHE 16 HD2 0.14 -0.08 -0.08 -0.04 7.28 7.22 1jxfA22 PHE 16 HE2 0.07 0.01 -0.25 -0.04 7.38 7.17 1jxfA22 PHE 16 HZ -0.07 -0.03 -0.40 -0.04 7.32 6.77 1jxfA22 GLU 17 H 0.17 0.51 0.17 -0.55 8.60 8.90 1jxfA22 GLU 17 HA 0.13 -0.15 0.73 -0.75 4.29 4.25 1jxfA22 GLU 17 HB2 0.06 0.16 -0.10 -0.04 2.09 2.17 1jxfA22 GLU 17 HB3 0.06 -0.02 -0.02 -0.04 1.99 1.96 1jxfA22 GLU 17 HG2 0.07 -0.19 0.22 -0.04 2.34 2.41 1jxfA22 GLU 17 HG3 0.06 0.03 -0.12 -0.04 2.34 2.27 1jxfA22 PRO 18 HA 0.07 -0.00 0.49 -0.51 4.44 4.49 1jxfA22 PRO 18 HB2 0.05 0.25 0.05 -0.04 2.28 2.59 1jxfA22 PRO 18 HB3 0.03 -0.01 0.16 -0.04 2.02 2.16 1jxfA22 PRO 18 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1jxfA22 PRO 18 HG3 0.01 0.00 0.16 -0.04 2.03 2.16 1jxfA22 PRO 18 HD2 0.04 0.08 0.32 -0.04 3.68 4.07 1jxfA22 PRO 18 HD3 0.02 0.10 0.43 -0.04 3.65 4.16 1jxfA22 SER 19 H 0.09 0.11 0.25 -0.55 8.46 8.37 1jxfA22 SER 19 HA 0.13 0.16 0.34 -0.75 4.49 4.37 1jxfA22 SER 19 HB2 0.05 -0.00 0.14 -0.04 3.95 4.10 1jxfA22 SER 19 HB3 0.08 0.09 0.26 -0.04 3.93 4.32 1jxfA22 THR 20 H 0.07 0.04 -0.29 -0.55 8.28 7.55 1jxfA22 THR 20 HA 0.10 0.30 0.97 -0.75 4.39 5.01 1jxfA22 THR 20 HB 0.04 -0.05 0.00 -0.04 4.32 4.27 1jxfA22 THR 20 HG23 0.05 0.01 -0.06 -0.04 1.22 1.17 1jxfA22 VAL 21 H 0.08 0.38 0.26 -0.55 8.24 8.41 1jxfA22 VAL 21 HA 0.00 0.15 0.82 -0.75 4.13 4.35 1jxfA22 VAL 21 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1jxfA22 VAL 21 HG13 0.06 0.07 -0.41 -0.04 0.97 0.64 1jxfA22 VAL 21 HG23 -0.07 -0.03 -0.17 -0.04 0.95 0.64 1jxfA22 THR 22 H -0.04 0.21 0.11 -0.55 8.28 8.01 1jxfA22 THR 22 HA -0.04 0.27 1.04 -0.75 4.39 4.90 1jxfA22 THR 22 HB -0.03 -0.03 0.12 -0.04 4.32 4.35 1jxfA22 THR 22 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.01 1jxfA22 ILE 23 H -0.15 0.51 0.20 -0.55 8.25 8.26 1jxfA22 ILE 23 HA -0.12 0.15 0.87 -0.75 4.18 4.32 1jxfA22 ILE 23 HB -0.24 -0.03 -0.13 -0.04 1.89 1.45 1jxfA22 ILE 23 HG12 -0.16 0.01 -0.11 -0.04 1.49 1.19 1jxfA22 ILE 23 HG13 -0.26 -0.02 -0.27 -0.04 1.21 0.62 1jxfA22 ILE 23 HG23 -0.49 0.00 -0.16 -0.04 0.93 0.25 1jxfA22 ILE 23 HD13 -0.46 -0.07 -0.27 -0.04 0.88 0.03 1jxfA22 LYS 24 H -0.08 0.14 0.07 -0.55 8.42 7.99 1jxfA22 LYS 24 HA -0.04 0.01 0.52 -0.75 4.32 4.05 1jxfA22 LYS 24 HB2 -0.04 0.08 0.04 -0.04 1.87 1.91 1jxfA22 LYS 24 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.87 1jxfA22 LYS 24 HG2 -0.04 -0.01 -0.06 -0.04 1.46 1.32 1jxfA22 LYS 24 HG3 -0.04 0.03 0.03 -0.04 1.46 1.43 1jxfA22 LYS 24 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1jxfA22 LYS 24 HD3 -0.02 0.04 0.04 -0.04 1.68 1.69 1jxfA22 LYS 24 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1jxfA22 LYS 24 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1jxfA22 ALA 25 H -0.00 0.09 0.19 -0.55 8.40 8.13 1jxfA22 ALA 25 HA 0.04 0.21 0.53 -0.75 4.34 4.36 1jxfA22 ALA 25 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1jxfA22 GLY 26 H 0.05 0.42 -0.00 -0.55 8.43 8.35 1jxfA22 GLY 26 HA2 0.03 -0.04 0.24 -0.51 4.01 3.73 1jxfA22 GLY 26 HA3 0.01 0.10 0.48 -0.51 4.01 4.10 1jxfA22 GLU 27 H -0.01 0.15 -0.79 -0.55 8.60 7.40 1jxfA22 GLU 27 HA -0.02 0.13 0.53 -0.75 4.29 4.19 1jxfA22 GLU 27 HB2 -0.06 0.05 -0.14 -0.04 2.09 1.90 1jxfA22 GLU 27 HB3 -0.10 -0.00 -0.02 -0.04 1.99 1.83 1jxfA22 GLU 27 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 1jxfA22 GLU 27 HG3 -0.06 0.02 0.10 -0.04 2.34 2.37 1jxfA22 GLU 28 H -0.04 0.15 0.24 -0.55 8.60 8.40 1jxfA22 GLU 28 HA 0.05 0.29 1.20 -0.75 4.29 5.08 1jxfA22 GLU 28 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 1jxfA22 GLU 28 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1jxfA22 GLU 28 HG2 -0.04 -0.04 -0.17 -0.04 2.34 2.06 1jxfA22 GLU 28 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.22 1jxfA22 VAL 29 H 0.04 0.46 0.34 -0.55 8.24 8.54 1jxfA22 VAL 29 HA -0.28 0.36 1.05 -0.75 4.13 4.51 1jxfA22 VAL 29 HB -0.19 -0.04 -0.05 -0.04 2.12 1.80 1jxfA22 VAL 29 HG13 -1.38 -0.00 -0.36 -0.04 0.97 -0.81 1jxfA22 VAL 29 HG23 -0.42 0.03 -0.31 -0.04 0.95 0.20 1jxfA22 LYS 30 H -0.32 0.44 0.36 -0.55 8.42 8.35 1jxfA22 LYS 30 HA 0.04 0.41 1.03 -0.75 4.32 5.04 1jxfA22 LYS 30 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.78 1jxfA22 LYS 30 HB3 -0.11 -0.04 0.09 -0.04 1.79 1.69 1jxfA22 LYS 30 HG2 0.01 -0.03 -0.31 -0.04 1.46 1.10 1jxfA22 LYS 30 HG3 0.04 0.12 -0.05 -0.04 1.46 1.53 1jxfA22 LYS 30 HD2 -0.04 -0.03 -0.11 -0.04 1.69 1.47 1jxfA22 LYS 30 HD3 -0.01 -0.05 -0.17 -0.04 1.68 1.40 1jxfA22 LYS 30 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1jxfA22 LYS 30 HE3 0.01 0.06 -0.08 -0.04 2.99 2.93 1jxfA22 TRP 31 H 0.27 0.40 0.17 -0.55 7.97 8.26 1jxfA22 TRP 31 HA -0.00 0.42 1.03 -0.75 4.62 5.32 1jxfA22 TRP 31 HB2 0.00 -0.14 0.05 -0.04 3.23 3.11 1jxfA22 TRP 31 HB3 0.02 0.05 -0.04 -0.04 3.23 3.21 1jxfA22 TRP 31 HD1 0.04 0.14 -0.23 -0.04 7.22 7.13 1jxfA22 TRP 31 HE1 -0.38 0.02 -0.22 -0.04 10.20 9.57 1jxfA22 TRP 31 HE3 -0.09 -0.06 -0.36 -0.04 7.59 7.04 1jxfA22 TRP 31 HZ2 -0.50 0.00 -0.24 -0.04 7.44 6.66 1jxfA22 TRP 31 HZ3 0.21 -0.01 -0.22 -0.04 7.13 7.07 1jxfA22 TRP 31 HH2 0.44 -0.03 -0.21 -0.04 7.19 7.35 1jxfA22 VAL 32 H 0.10 0.25 0.03 -0.55 8.24 8.06 1jxfA22 VAL 32 HA 0.05 0.06 0.62 -0.75 4.13 4.10 1jxfA22 VAL 32 HB 0.04 -0.03 0.03 -0.04 2.12 2.11 1jxfA22 VAL 32 HG13 0.02 0.05 -0.09 -0.04 0.97 0.92 1jxfA22 VAL 32 HG23 0.00 0.00 -0.14 -0.04 0.95 0.77 1jxfA22 ASN 33 H 0.02 0.03 0.07 -0.55 8.53 8.11 1jxfA22 ASN 33 HA 0.07 0.14 0.49 -0.75 4.76 4.70 1jxfA22 ASN 33 HB2 -0.02 0.05 0.16 -0.04 2.88 3.02 1jxfA22 ASN 33 HB3 0.01 -0.07 -0.05 -0.04 2.79 2.64 1jxfA22 ASN 33 HD21 -0.02 0.42 -0.27 -0.04 7.03 7.12 1jxfA22 ASN 33 HD22 0.01 -0.08 -0.61 -0.04 7.74 7.02 1jxfA22 ASN 34 H 0.10 0.29 0.15 -0.55 8.53 8.53 1jxfA22 ASN 34 HA 0.05 0.16 0.60 -0.75 4.76 4.82 1jxfA22 ASN 34 HB2 0.10 -0.02 -0.05 -0.04 2.88 2.87 1jxfA22 ASN 34 HB3 0.08 -0.01 0.15 -0.04 2.79 2.98 1jxfA22 ASN 34 HD21 0.04 0.32 -0.21 -0.04 7.03 7.13 1jxfA22 ASN 34 HD22 0.03 -0.05 -0.50 -0.04 7.74 7.19 1jxfA22 LYS 35 H 0.06 0.13 0.12 -0.55 8.42 8.18 1jxfA22 LYS 35 HA 0.03 0.13 0.49 -0.75 4.32 4.22 1jxfA22 LYS 35 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1jxfA22 LYS 35 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1jxfA22 LYS 35 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.42 1jxfA22 LYS 35 HG3 0.02 0.08 -0.01 -0.04 1.46 1.50 1jxfA22 LYS 35 HD2 0.01 0.08 0.06 -0.04 1.69 1.79 1jxfA22 LYS 35 HD3 0.01 -0.12 0.10 -0.04 1.68 1.63 1jxfA22 LYS 35 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 1jxfA22 LYS 35 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1jxfA22 LEU 36 H -0.01 0.13 0.12 -0.55 8.37 8.06 1jxfA22 LEU 36 HA -0.06 0.05 0.29 -0.75 4.35 3.88 1jxfA22 LEU 36 HB2 0.10 0.18 -0.31 -0.04 1.64 1.57 1jxfA22 LEU 36 HB3 -0.06 0.04 0.15 -0.04 1.64 1.73 1jxfA22 LEU 36 HG 0.00 -0.05 -0.11 -0.04 1.64 1.44 1jxfA22 LEU 36 HD13 -0.04 0.02 0.00 -0.04 0.93 0.88 1jxfA22 LEU 36 HD23 0.02 -0.09 -0.52 -0.04 0.89 0.27 1jxfA22 SER 37 H -0.05 -0.09 -0.21 -0.55 8.46 7.57 1jxfA22 SER 37 HA -0.20 0.08 0.10 -0.75 4.49 3.72 1jxfA22 SER 37 HB2 0.09 0.04 0.12 -0.04 3.95 4.16 1jxfA22 SER 37 HB3 0.04 -0.00 0.07 -0.04 3.93 4.01 1jxfA22 PRO 38 HA 0.15 0.18 0.42 -0.51 4.44 4.68 1jxfA22 PRO 38 HB2 0.20 -0.04 -0.04 -0.04 2.28 2.36 1jxfA22 PRO 38 HB3 0.51 0.08 0.00 -0.04 2.02 2.58 1jxfA22 PRO 38 HG2 0.09 0.00 0.04 -0.04 2.03 2.12 1jxfA22 PRO 38 HG3 0.11 0.02 0.04 -0.04 2.03 2.15 1jxfA22 PRO 38 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1jxfA22 PRO 38 HD3 -0.00 0.09 0.27 -0.04 3.65 3.96 1jxfA22 HIS 39 H 0.14 0.17 0.12 -0.55 8.41 8.30 1jxfA22 HIS 39 HA 0.02 0.17 0.97 -0.75 4.63 5.03 1jxfA22 HIS 39 HB2 0.04 -0.10 0.01 -0.04 3.26 3.17 1jxfA22 HIS 39 HB3 0.03 0.05 0.01 -0.04 3.20 3.24 1jxfA22 HIS 39 HD2 0.00 -0.06 -0.27 -0.04 6.97 6.59 1jxfA22 HIS 39 HE1 0.35 -0.09 -0.00 -0.04 7.75 7.96 1jxfA22 ASN 40 H 0.11 0.07 0.08 -0.55 8.53 8.24 1jxfA22 ASN 40 HA 0.08 0.26 0.48 -0.75 4.76 4.82 1jxfA22 ASN 40 HB2 0.04 -0.16 0.11 -0.04 2.88 2.83 1jxfA22 ASN 40 HB3 0.01 0.01 0.02 -0.04 2.79 2.78 1jxfA22 ASN 40 HD21 0.02 -0.09 0.06 -0.04 7.03 6.98 1jxfA22 ASN 40 HD22 0.05 -0.08 0.00 -0.04 7.74 7.67 1jxfA22 ILE 41 H -0.13 0.20 -0.13 -0.55 8.25 7.64 1jxfA22 ILE 41 HA -0.17 0.22 0.70 -0.75 4.18 4.18 1jxfA22 ILE 41 HB -0.66 -0.06 0.01 -0.04 1.89 1.14 1jxfA22 ILE 41 HG12 -0.23 0.08 -0.18 -0.04 1.49 1.12 1jxfA22 ILE 41 HG13 -0.13 0.05 -0.85 -0.04 1.21 0.24 1jxfA22 ILE 41 HG23 -1.28 0.01 -0.23 -0.04 0.93 -0.61 1jxfA22 ILE 41 HD13 -0.62 -0.01 -0.15 -0.04 0.88 0.06 1jxfA22 VAL 42 H -0.15 0.37 0.13 -0.55 8.24 8.04 1jxfA22 VAL 42 HA -0.11 0.20 1.09 -0.75 4.13 4.56 1jxfA22 VAL 42 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 1jxfA22 VAL 42 HG13 -0.01 0.02 0.06 -0.04 0.97 0.99 1jxfA22 VAL 42 HG23 0.09 0.00 0.00 -0.04 0.95 1.00 1jxfA22 PHE 43 H 0.03 0.20 0.14 -0.55 8.34 8.16 1jxfA22 PHE 43 HA -0.20 0.29 0.79 -0.75 4.62 4.75 1jxfA22 PHE 43 HB2 -0.06 0.03 -0.02 -0.04 3.15 3.06 1jxfA22 PHE 43 HB3 0.03 -0.07 -0.05 -0.04 3.06 2.93 1jxfA22 PHE 43 HD2 0.00 0.20 -0.48 -0.04 7.28 6.96 1jxfA22 PHE 43 HE2 0.26 0.12 -0.54 -0.04 7.38 7.18 1jxfA22 PHE 43 HZ 0.43 0.02 -0.27 -0.04 7.32 7.46 1jxfA22 ALA 44 H -0.30 0.42 0.22 -0.55 8.40 8.20 1jxfA22 ALA 44 HA 0.03 0.01 0.51 -0.75 4.34 4.14 1jxfA22 ALA 44 HB3 0.09 0.02 0.04 -0.04 1.41 1.52 1jxfA22 ALA 45 H 0.01 0.12 0.16 -0.55 8.40 8.15 1jxfA22 ALA 45 HA -0.08 -0.02 0.27 -0.75 4.34 3.76 1jxfA22 ALA 45 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 1jxfA22 ASP 46 H -0.06 0.12 0.28 -0.55 8.40 8.19 1jxfA22 ASP 46 HA -0.01 0.16 1.06 -0.75 4.63 5.09 1jxfA22 ASP 46 HB2 0.03 0.15 0.28 -0.04 2.71 3.14 1jxfA22 ASP 46 HB3 0.02 -0.00 0.26 -0.04 2.70 2.94 1jxfA22 GLY 47 H -0.04 0.23 -0.02 -0.55 8.43 8.05 1jxfA22 GLY 47 HA2 -0.04 0.00 0.36 -0.51 4.01 3.82 1jxfA22 GLY 47 HA3 -0.05 0.19 0.76 -0.51 4.01 4.40 1jxfA22 VAL 48 H -0.16 0.05 -0.51 -0.55 8.24 7.07 1jxfA22 VAL 48 HA -0.17 0.22 0.78 -0.75 4.13 4.21 1jxfA22 VAL 48 HB -0.54 0.04 -0.17 -0.04 2.12 1.40 1jxfA22 VAL 48 HG13 -0.52 -0.04 -0.18 -0.04 0.97 0.18 1jxfA22 VAL 48 HG23 -0.43 -0.01 -0.05 -0.04 0.95 0.41 1jxfA22 ASP 49 H -0.16 0.09 0.07 -0.55 8.40 7.86 1jxfA22 ASP 49 HA -0.07 0.21 0.45 -0.75 4.63 4.47 1jxfA22 ASP 49 HB2 -0.07 0.04 0.10 -0.04 2.71 2.73 1jxfA22 ASP 49 HB3 -0.05 -0.24 0.04 -0.04 2.70 2.41 1jxfA22 ALA 50 H -0.04 0.16 0.18 -0.55 8.40 8.15 1jxfA22 ALA 50 HA -0.04 0.21 0.60 -0.75 4.34 4.36 1jxfA22 ALA 50 HB3 -0.02 0.04 0.15 -0.04 1.41 1.53 1jxfA22 ASP 51 H -0.03 0.16 0.13 -0.55 8.40 8.11 1jxfA22 ASP 51 HA -0.02 0.14 0.37 -0.75 4.63 4.36 1jxfA22 ASP 51 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.68 1jxfA22 ASP 51 HB3 -0.02 0.08 0.03 -0.04 2.70 2.75 1jxfA22 THR 52 H -0.04 -0.03 -0.60 -0.55 8.28 7.06 1jxfA22 THR 52 HA -0.02 0.11 0.43 -0.75 4.39 4.15 1jxfA22 THR 52 HB -0.09 -0.05 -0.07 -0.04 4.32 4.07 1jxfA22 THR 52 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1jxfA22 ALA 53 H -0.05 0.33 -0.34 -0.55 8.40 7.79 1jxfA22 ALA 53 HA 0.05 0.05 0.60 -0.75 4.34 4.28 1jxfA22 ALA 53 HB3 -0.05 0.09 0.06 -0.04 1.41 1.46 1jxfA22 ALA 54 H -0.03 0.15 -0.43 -0.55 8.40 7.55 1jxfA22 ALA 54 HA -0.02 0.07 0.46 -0.75 4.34 4.10 1jxfA22 ALA 54 HB3 -0.03 0.00 0.06 -0.04 1.41 1.41 1jxfA22 LYS 55 H -0.05 0.26 -0.06 -0.55 8.42 8.01 1jxfA22 LYS 55 HA -0.10 0.17 0.67 -0.75 4.32 4.30 1jxfA22 LYS 55 HB2 -0.06 0.02 0.18 -0.04 1.87 1.97 1jxfA22 LYS 55 HB3 -0.09 0.01 0.04 -0.04 1.79 1.71 1jxfA22 LYS 55 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 1jxfA22 LYS 55 HG3 -0.07 0.06 0.08 -0.04 1.46 1.49 1jxfA22 LYS 55 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.60 1jxfA22 LYS 55 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.58 1jxfA22 LYS 55 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1jxfA22 LYS 55 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 1jxfA22 LEU 56 H -0.11 0.26 0.01 -0.55 8.37 7.98 1jxfA22 LEU 56 HA -0.24 -0.06 0.35 -0.75 4.35 3.65 1jxfA22 LEU 56 HB2 -0.14 0.20 0.25 -0.04 1.64 1.91 1jxfA22 LEU 56 HB3 -0.68 -0.06 -0.05 -0.04 1.64 0.81 1jxfA22 LEU 56 HG -0.79 -0.05 0.04 -0.04 1.64 0.80 1jxfA22 LEU 56 HD13 -1.94 -0.05 -0.26 -0.04 0.93 -1.35 1jxfA22 LEU 56 HD23 -0.24 -0.13 0.17 -0.04 0.89 0.65 1jxfA22 SER 57 H -0.07 0.03 -1.14 -0.55 8.46 6.74 1jxfA22 SER 57 HA 0.23 -0.04 0.56 -0.75 4.49 4.48 1jxfA22 SER 57 HB2 -0.01 -0.11 0.22 -0.04 3.95 4.01 1jxfA22 SER 57 HB3 0.10 0.10 0.24 -0.04 3.93 4.33 1jxfA22 HIS 58 H -0.04 0.40 0.44 -0.55 8.41 8.67 1jxfA22 HIS 58 HA -0.29 0.19 1.00 -0.75 4.63 4.78 1jxfA22 HIS 58 HB2 -0.66 0.04 0.15 -0.04 3.26 2.76 1jxfA22 HIS 58 HB3 -1.12 -0.19 0.19 -0.04 3.20 2.04 1jxfA22 HIS 58 HD2 -0.70 -0.12 0.03 -0.04 6.97 6.14 1jxfA22 HIS 58 HE1 0.04 -0.03 -0.12 -0.04 7.75 7.60 1jxfA22 LYS 59 H -0.26 -0.01 0.21 -0.55 8.42 7.81 1jxfA22 LYS 59 HA -0.05 0.08 0.63 -0.75 4.32 4.23 1jxfA22 LYS 59 HB2 -0.04 -0.02 -0.04 -0.04 1.87 1.72 1jxfA22 LYS 59 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 1jxfA22 LYS 59 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1jxfA22 LYS 59 HG3 -0.03 0.25 0.20 -0.04 1.46 1.84 1jxfA22 LYS 59 HD2 -0.05 0.14 -0.27 -0.04 1.69 1.46 1jxfA22 LYS 59 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.43 1jxfA22 LYS 59 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1jxfA22 LYS 59 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 1jxfA22 GLY 60 H -0.00 0.04 0.19 -0.55 8.43 8.11 1jxfA22 GLY 60 HA2 0.13 0.01 0.38 -0.51 4.01 4.02 1jxfA22 GLY 60 HA3 0.35 0.04 0.32 -0.51 4.01 4.21 1jxfA22 LEU 61 H 0.09 0.13 0.18 -0.55 8.37 8.22 1jxfA22 LEU 61 HA 0.12 0.22 0.89 -0.75 4.35 4.83 1jxfA22 LEU 61 HB2 0.32 0.02 -0.03 -0.04 1.64 1.91 1jxfA22 LEU 61 HB3 0.15 0.03 -0.05 -0.04 1.64 1.73 1jxfA22 LEU 61 HG 0.26 -0.05 0.14 -0.04 1.64 1.95 1jxfA22 LEU 61 HD13 0.25 0.00 -0.01 -0.04 0.93 1.14 1jxfA22 LEU 61 HD23 0.11 0.06 -0.03 -0.04 0.89 0.99 1jxfA22 ALA 62 H -0.07 0.21 0.15 -0.55 8.40 8.14 1jxfA22 ALA 62 HA -0.76 0.12 0.78 -0.75 4.34 3.73 1jxfA22 ALA 62 HB3 -0.24 0.03 0.09 -0.04 1.41 1.25 1jxfA22 PHE 63 H -0.32 -0.04 0.22 -0.55 8.34 7.64 1jxfA22 PHE 63 HA -0.00 0.19 0.84 -0.75 4.62 4.90 1jxfA22 PHE 63 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.10 1jxfA22 PHE 63 HB3 -0.00 0.04 0.00 -0.04 3.06 3.05 1jxfA22 PHE 63 HD2 0.00 0.07 -0.18 -0.04 7.28 7.13 1jxfA22 PHE 63 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.21 1jxfA22 PHE 63 HZ 0.02 -0.05 -0.00 -0.04 7.32 7.25 1jxfA22 ALA 64 H 0.03 -0.02 0.18 -0.55 8.40 8.06 1jxfA22 ALA 64 HA 0.06 0.14 0.53 -0.75 4.34 4.32 1jxfA22 ALA 64 HB3 0.02 0.03 0.02 -0.04 1.41 1.45 1jxfA22 ALA 65 H 0.02 0.19 0.08 -0.55 8.40 8.14 1jxfA22 ALA 65 HA 0.01 0.09 0.41 -0.75 4.34 4.09 1jxfA22 ALA 65 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1jxfA22 GLY 66 H -0.03 0.57 -0.10 -0.55 8.43 8.32 1jxfA22 GLY 66 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 1jxfA22 GLY 66 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 1jxfA22 GLU 67 H -0.06 0.15 0.13 -0.55 8.60 8.27 1jxfA22 GLU 67 HA -0.12 0.23 0.95 -0.75 4.29 4.60 1jxfA22 GLU 67 HB2 -0.18 -0.06 0.20 -0.04 2.09 2.01 1jxfA22 GLU 67 HB3 -0.28 0.06 0.04 -0.04 1.99 1.76 1jxfA22 GLU 67 HG2 -0.10 0.25 -0.06 -0.04 2.34 2.39 1jxfA22 GLU 67 HG3 -0.09 -0.12 -0.19 -0.04 2.34 1.90 1jxfA22 SER 68 H -0.09 0.21 0.10 -0.55 8.46 8.13 1jxfA22 SER 68 HA -0.06 0.32 1.15 -0.75 4.49 5.14 1jxfA22 SER 68 HB2 0.06 0.01 -0.09 -0.04 3.95 3.90 1jxfA22 SER 68 HB3 0.01 -0.19 -0.05 -0.04 3.93 3.67 1jxfA22 PHE 69 H 0.23 0.28 0.27 -0.55 8.34 8.57 1jxfA22 PHE 69 HA 0.12 0.15 0.73 -0.75 4.62 4.88 1jxfA22 PHE 69 HB2 0.04 0.00 0.10 -0.04 3.15 3.25 1jxfA22 PHE 69 HB3 0.16 0.07 0.06 -0.04 3.06 3.32 1jxfA22 PHE 69 HD2 0.02 0.03 0.03 -0.04 7.28 7.32 1jxfA22 PHE 69 HE2 -0.01 0.07 -0.01 -0.04 7.38 7.40 1jxfA22 PHE 69 HZ -0.02 -0.20 -0.15 -0.04 7.32 6.91 1jxfA22 THR 70 H 0.54 0.26 0.21 -0.55 8.28 8.74 1jxfA22 THR 70 HA 0.31 0.35 0.87 -0.75 4.39 5.16 1jxfA22 THR 70 HB 0.16 -0.02 -0.02 -0.04 4.32 4.40 1jxfA22 THR 70 HG23 0.09 -0.01 -0.04 -0.04 1.22 1.22 1jxfA22 SER 71 H 0.27 0.31 0.33 -0.55 8.46 8.82 1jxfA22 SER 71 HA 0.15 0.20 0.81 -0.75 4.49 4.90 1jxfA22 SER 71 HB2 0.19 0.03 0.08 -0.04 3.95 4.21 1jxfA22 SER 71 HB3 0.78 0.09 -0.20 -0.04 3.93 4.56 1jxfA22 THR 72 H -0.00 0.26 0.14 -0.55 8.28 8.13 1jxfA22 THR 72 HA 0.16 0.32 0.98 -0.75 4.39 5.09 1jxfA22 THR 72 HB 0.01 -0.06 0.05 -0.04 4.32 4.28 1jxfA22 THR 72 HG23 0.04 0.02 -0.21 -0.04 1.22 1.03 1jxfA22 PHE 73 H 0.33 0.52 0.03 -0.55 8.34 8.66 1jxfA22 PHE 73 HA -0.19 0.15 0.78 -0.75 4.62 4.60 1jxfA22 PHE 73 HB2 -0.09 0.08 0.07 -0.04 3.15 3.17 1jxfA22 PHE 73 HB3 -0.04 0.06 0.04 -0.04 3.06 3.07 1jxfA22 PHE 73 HD2 -0.11 -0.06 -0.24 -0.04 7.28 6.83 1jxfA22 PHE 73 HE2 -0.04 -0.02 -0.19 -0.04 7.38 7.09 1jxfA22 PHE 73 HZ -0.14 0.04 -0.19 -0.04 7.32 6.99 1jxfA22 THR 74 H 0.01 0.33 -0.21 -0.55 8.28 7.86 1jxfA22 THR 74 HA 0.04 0.00 0.35 -0.75 4.39 4.03 1jxfA22 THR 74 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 1jxfA22 THR 74 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1jxfA22 GLU 75 H 0.08 0.04 -0.32 -0.55 8.60 7.86 1jxfA22 GLU 75 HA 0.06 0.28 0.94 -0.75 4.29 4.81 1jxfA22 GLU 75 HB2 0.05 -0.11 0.01 -0.04 2.09 2.00 1jxfA22 GLU 75 HB3 0.04 0.04 -0.15 -0.04 1.99 1.88 1jxfA22 GLU 75 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 1jxfA22 GLU 75 HG3 0.02 0.03 -0.11 -0.04 2.34 2.24 1jxfA22 PRO 76 HA 0.16 -0.02 0.41 -0.51 4.44 4.48 1jxfA22 PRO 76 HB2 0.05 0.14 -0.02 -0.04 2.28 2.40 1jxfA22 PRO 76 HB3 0.06 -0.29 -0.17 -0.04 2.02 1.58 1jxfA22 PRO 76 HG2 0.03 0.02 0.12 -0.04 2.03 2.17 1jxfA22 PRO 76 HG3 0.03 0.11 0.08 -0.04 2.03 2.22 1jxfA22 PRO 76 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1jxfA22 PRO 76 HD3 0.05 0.23 0.25 -0.04 3.65 4.13 1jxfA22 GLY 77 H 0.23 0.12 0.16 -0.55 8.43 8.39 1jxfA22 GLY 77 HA2 0.01 0.17 0.52 -0.51 4.01 4.19 1jxfA22 GLY 77 HA3 -0.07 -0.08 0.27 -0.51 4.01 3.62 1jxfA22 THR 78 H -0.18 0.12 -0.06 -0.55 8.28 7.62 1jxfA22 THR 78 HA 0.16 0.39 0.95 -0.75 4.39 5.14 1jxfA22 THR 78 HB 0.03 0.01 -0.13 -0.04 4.32 4.19 1jxfA22 THR 78 HG23 -0.03 -0.00 0.18 -0.04 1.22 1.33 1jxfA22 TYR 79 H 0.51 0.31 0.14 -0.55 8.29 8.70 1jxfA22 TYR 79 HA -0.07 0.05 0.67 -0.75 4.56 4.45 1jxfA22 TYR 79 HB2 -0.09 -0.00 0.06 -0.04 3.06 2.99 1jxfA22 TYR 79 HB3 -1.85 0.05 -0.14 -0.04 2.98 0.99 1jxfA22 TYR 79 HD2 -0.27 0.06 -0.13 -0.04 7.15 6.76 1jxfA22 TYR 79 HE2 -0.20 0.15 -0.17 -0.04 6.85 6.59 1jxfA22 THR 80 H 0.30 0.21 0.16 -0.55 8.28 8.39 1jxfA22 THR 80 HA 0.31 0.25 1.10 -0.75 4.39 5.30 1jxfA22 THR 80 HB 0.07 0.02 0.24 -0.04 4.32 4.61 1jxfA22 THR 80 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1jxfA22 TYR 81 H -0.10 0.30 0.05 -0.55 8.29 7.99 1jxfA22 TYR 81 HA -0.89 0.36 1.13 -0.75 4.56 4.40 1jxfA22 TYR 81 HB2 -1.16 -0.02 -0.23 -0.04 3.06 1.62 1jxfA22 TYR 81 HB3 -3.09 -0.07 -0.30 -0.04 2.98 -0.52 1jxfA22 TYR 81 HD2 -0.26 0.01 -0.30 -0.04 7.15 6.56 1jxfA22 TYR 81 HE2 0.34 0.07 -0.24 -0.04 6.85 6.98 1jxfA22 TYR 82 H -0.69 0.37 0.29 -0.55 8.29 7.71 1jxfA22 TYR 82 HA -0.79 0.13 0.74 -0.75 4.56 3.88 1jxfA22 TYR 82 HB2 -0.08 0.16 0.22 -0.04 3.06 3.32 1jxfA22 TYR 82 HB3 -0.26 -0.04 0.11 -0.04 2.98 2.76 1jxfA22 TYR 82 HD2 -0.08 -0.03 -0.28 -0.04 7.15 6.71 1jxfA22 TYR 82 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.70 1jxfA22 CYS 83 H 0.34 0.52 0.14 -0.55 8.50 8.96 1jxfA22 CYS 83 HA 0.19 0.16 0.55 -0.75 4.58 4.73 1jxfA22 CYS 83 HB2 0.31 0.12 0.11 -0.04 2.97 3.48 1jxfA22 CYS 83 HB3 0.07 -0.26 -0.04 -0.04 2.97 2.71 1jxfA22 GLU 84 H 0.07 0.15 0.11 -0.55 8.60 8.38 1jxfA22 GLU 84 HA 0.06 0.06 0.27 -0.75 4.29 3.93 1jxfA22 GLU 84 HB2 0.03 -0.04 0.13 -0.04 2.09 2.17 1jxfA22 GLU 84 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 1jxfA22 GLU 84 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 1jxfA22 GLU 84 HG3 0.05 0.01 0.02 -0.04 2.34 2.37 1jxfA22 PRO 85 HA -0.02 0.13 0.55 -0.51 4.44 4.59 1jxfA22 PRO 85 HB2 -0.05 0.07 -0.04 -0.04 2.28 2.22 1jxfA22 PRO 85 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 1jxfA22 PRO 85 HG2 -0.80 0.10 0.06 -0.04 2.03 1.34 1jxfA22 PRO 85 HG3 -0.15 0.09 0.05 -0.04 2.03 1.98 1jxfA22 PRO 85 HD2 -0.18 -0.04 -0.11 -0.04 3.68 3.32 1jxfA22 PRO 85 HD3 -0.06 0.06 0.13 -0.04 3.65 3.74 1jxfA22 HIS 86 H -0.39 0.09 -0.21 -0.55 8.41 7.35 1jxfA22 HIS 86 HA 0.02 0.16 0.60 -0.75 4.63 4.65 1jxfA22 HIS 86 HB2 0.10 0.01 0.19 -0.04 3.26 3.52 1jxfA22 HIS 86 HB3 0.06 -0.02 0.08 -0.04 3.20 3.28 1jxfA22 HIS 86 HD2 0.04 0.02 -0.25 -0.04 6.97 6.73 1jxfA22 HIS 86 HE1 0.04 0.22 0.05 -0.04 7.75 8.01 1jxfA22 ARG 87 H -0.01 0.31 -0.84 -0.55 8.46 7.37 1jxfA22 ARG 87 HA -0.16 0.10 0.42 -0.75 4.34 3.95 1jxfA22 ARG 87 HB2 -0.21 0.24 0.08 -0.04 1.90 1.97 1jxfA22 ARG 87 HB3 -0.15 -0.12 0.10 -0.04 1.80 1.60 1jxfA22 ARG 87 HG2 -0.42 -0.04 -0.22 -0.04 1.67 0.95 1jxfA22 ARG 87 HG3 -1.15 -0.03 -0.04 -0.04 1.67 0.41 1jxfA22 ARG 87 HD2 -0.19 -0.00 -0.01 -0.04 3.22 2.97 1jxfA22 ARG 87 HD3 -0.31 -0.04 -0.05 -0.04 3.22 2.77 1jxfA22 GLY 88 H -0.04 0.18 -0.09 -0.55 8.43 7.94 1jxfA22 GLY 88 HA2 -0.04 0.17 0.76 -0.51 4.01 4.40 1jxfA22 GLY 88 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 1jxfA22 ALA 89 H 0.03 0.14 -0.33 -0.55 8.40 7.69 1jxfA22 ALA 89 HA 0.02 0.21 0.86 -0.75 4.34 4.67 1jxfA22 ALA 89 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 1jxfA22 GLY 90 H 0.07 0.04 0.14 -0.55 8.43 8.13 1jxfA22 GLY 90 HA2 0.04 0.02 0.29 -0.51 4.01 3.86 1jxfA22 GLY 90 HA3 0.04 0.15 0.71 -0.51 4.01 4.40 1jxfA22 MET 91 H 0.12 0.16 0.17 -0.55 8.47 8.37 1jxfA22 MET 91 HA 0.29 0.14 0.92 -0.75 4.52 5.12 1jxfA22 MET 91 HB2 0.20 -0.06 -0.05 -0.04 2.15 2.19 1jxfA22 MET 91 HB3 0.41 -0.07 0.24 -0.04 2.03 2.57 1jxfA22 MET 91 HG2 -0.01 -0.08 0.06 -0.04 2.63 2.57 1jxfA22 MET 91 HG3 -0.02 0.27 -0.09 -0.04 2.56 2.68 1jxfA22 MET 91 HE3 -1.23 -0.06 -0.22 -0.04 2.10 0.56 1jxfA22 VAL 92 H 0.18 0.27 0.25 -0.55 8.24 8.38 1jxfA22 VAL 92 HA -0.51 0.13 0.95 -0.75 4.13 3.95 1jxfA22 VAL 92 HB -0.06 -0.04 0.00 -0.04 2.12 1.98 1jxfA22 VAL 92 HG13 -0.10 0.03 0.02 -0.04 0.97 0.88 1jxfA22 VAL 92 HG23 0.04 -0.07 -0.21 -0.04 0.95 0.67 1jxfA22 GLY 93 H -0.76 0.46 0.38 -0.55 8.43 7.96 1jxfA22 GLY 93 HA2 -0.31 0.21 0.85 -0.51 4.01 4.25 1jxfA22 GLY 93 HA3 -1.29 0.01 0.35 -0.51 4.01 2.57 1jxfA22 LYS 94 H 0.10 0.65 0.41 -0.55 8.42 9.02 1jxfA22 LYS 94 HA 0.25 0.21 0.98 -0.75 4.32 5.00 1jxfA22 LYS 94 HB2 0.06 -0.00 0.01 -0.04 1.87 1.90 1jxfA22 LYS 94 HB3 0.11 -0.03 -0.02 -0.04 1.79 1.81 1jxfA22 LYS 94 HG2 0.10 0.02 0.04 -0.04 1.46 1.58 1jxfA22 LYS 94 HG3 0.01 0.13 -0.21 -0.04 1.46 1.36 1jxfA22 LYS 94 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 1jxfA22 LYS 94 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 1jxfA22 LYS 94 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.90 1jxfA22 LYS 94 HE3 0.06 0.04 -0.06 -0.04 2.99 2.99 1jxfA22 VAL 95 H 0.35 0.53 0.27 -0.55 8.24 8.84 1jxfA22 VAL 95 HA 0.16 0.16 0.96 -0.75 4.13 4.66 1jxfA22 VAL 95 HB 0.56 -0.08 0.06 -0.04 2.12 2.63 1jxfA22 VAL 95 HG13 -0.41 -0.02 -0.22 -0.04 0.97 0.29 1jxfA22 VAL 95 HG23 0.65 0.04 -0.31 -0.04 0.95 1.29 1jxfA22 VAL 96 H 0.04 0.48 0.30 -0.55 8.24 8.51 1jxfA22 VAL 96 HA 0.11 0.27 1.13 -0.75 4.13 4.88 1jxfA22 VAL 96 HB 0.03 0.06 0.19 -0.04 2.12 2.37 1jxfA22 VAL 96 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 1jxfA22 VAL 96 HG23 0.06 0.00 -0.08 -0.04 0.95 0.89 1jxfA22 VAL 97 H 0.11 0.55 0.33 -0.55 8.24 8.68 1jxfA22 VAL 97 HA -0.02 0.51 0.99 -0.75 4.13 4.86 1jxfA22 VAL 97 HB 0.25 -0.24 0.10 -0.04 2.12 2.20 1jxfA22 VAL 97 HG13 0.08 0.06 -0.29 -0.04 0.97 0.78 1jxfA22 VAL 97 HG23 -0.12 0.03 -0.29 -0.04 0.95 0.53 1jxfA22 ASP 98 H 0.01 0.18 0.05 -0.55 8.40 8.09 1jxfA22 ASP 98 HA 0.03 0.31 0.84 -0.75 4.63 5.04 1jxfA22 ASP 98 HB2 0.01 0.03 0.06 -0.04 2.71 2.76 1jxfA22 ASP 98 HB3 0.01 0.06 -0.10 -0.04 2.70 2.63