============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 1 0.900 20.602 -21.726 25.017 -99.200 -91.000 TRP 6 1.040 26.934 -6.066 14.360 -99.200 -91.000 TRP6 6 1.020 28.248 -8.017 14.125 -99.200 -91.000 TRP 35 1.040 13.965 -11.216 2.468 -99.200 -91.000 TRP6 35 1.020 15.743 -12.764 2.746 -99.200 -91.000 HIS 42 0.900 10.575 5.282 7.122 -99.200 -91.000 PHE 53 1.000 11.458 11.315 13.112 -99.200 -91.000 HIS 59 0.900 8.767 -0.399 17.004 -99.200 -91.000 HIS 79 0.900 11.818 -18.111 20.093 -99.200 -91.000 PHE 86 1.000 14.352 -16.174 10.514 -99.200 -91.000 TYR 87 0.840 7.304 -18.408 14.790 -99.200 -91.000 TYR 97 0.840 17.457 -6.414 41.844 -99.200 -91.000 PHE 124 1.000 22.516 -12.388 23.931 -99.200 -91.000 HIS 133 0.900 17.317 -22.020 8.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sj5B1 HIS 0 HA 0.01 -0.04 0.18 -0.75 4.63 4.02 1sj5B1 HIS 0 HB2 0.00 -0.05 0.11 -0.04 3.26 3.29 1sj5B1 HIS 0 HB3 -0.01 0.02 0.06 -0.04 3.20 3.24 1sj5B1 HIS 0 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 1sj5B1 HIS 0 HE1 -0.02 -0.01 -0.13 -0.04 7.75 7.55 1sj5B1 MET 1 H 0.01 0.38 0.14 -0.55 8.47 8.45 1sj5B1 MET 1 HA 0.15 -0.07 0.74 -0.75 4.52 4.58 1sj5B1 MET 1 HB2 0.16 0.03 -0.27 -0.04 2.15 2.03 1sj5B1 MET 1 HB3 0.27 -0.04 -0.16 -0.04 2.03 2.06 1sj5B1 MET 1 HG2 -0.12 0.00 -0.08 -0.04 2.63 2.39 1sj5B1 MET 1 HG3 -0.18 0.04 -0.19 -0.04 2.56 2.18 1sj5B1 MET 1 HE3 -0.52 0.01 -0.15 -0.04 2.10 1.40 1sj5B1 ARG 2 H 0.15 0.63 0.30 -0.55 8.46 8.99 1sj5B1 ARG 2 HA 0.15 0.13 0.64 -0.75 4.34 4.51 1sj5B1 ARG 2 HB2 0.12 -0.05 0.04 -0.04 1.90 1.97 1sj5B1 ARG 2 HB3 0.12 0.14 0.03 -0.04 1.80 2.06 1sj5B1 ARG 2 HG2 0.09 -0.12 -0.09 -0.04 1.67 1.51 1sj5B1 ARG 2 HG3 0.08 -0.01 -0.06 -0.04 1.67 1.64 1sj5B1 ARG 2 HD2 0.09 0.06 -0.02 -0.04 3.22 3.31 1sj5B1 ARG 2 HD3 0.07 -0.04 -0.09 -0.04 3.22 3.11 1sj5B1 LYS 3 H 0.23 0.11 0.20 -0.55 8.42 8.40 1sj5B1 LYS 3 HA 0.05 0.17 0.70 -0.75 4.32 4.49 1sj5B1 LYS 3 HB2 0.18 -0.01 0.17 -0.04 1.87 2.16 1sj5B1 LYS 3 HB3 0.08 -0.08 0.04 -0.04 1.79 1.78 1sj5B1 LYS 3 HG2 -0.22 0.06 0.25 -0.04 1.46 1.51 1sj5B1 LYS 3 HG3 -0.45 0.00 0.09 -0.04 1.46 1.06 1sj5B1 LYS 3 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1sj5B1 LYS 3 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 1sj5B1 LYS 3 HE2 -0.21 -0.03 0.07 -0.04 2.99 2.78 1sj5B1 LYS 3 HE3 -0.07 0.01 0.02 -0.04 2.99 2.91 1sj5B1 ALA 4 H -0.08 0.55 0.39 -0.55 8.40 8.72 1sj5B1 ALA 4 HA 0.23 0.07 0.74 -0.75 4.34 4.62 1sj5B1 ALA 4 HB3 -0.02 -0.00 -0.24 -0.04 1.41 1.11 1sj5B1 TRP 5 H -0.13 0.46 0.22 -0.55 7.97 7.97 1sj5B1 TRP 5 HA -0.09 0.13 0.46 -0.75 4.62 4.36 1sj5B1 TRP 5 HB2 -0.07 0.04 0.12 -0.04 3.23 3.28 1sj5B1 TRP 5 HB3 -0.08 0.08 -0.28 -0.04 3.23 2.92 1sj5B1 TRP 5 HD1 -0.05 0.19 -0.23 -0.04 7.22 7.08 1sj5B1 TRP 5 HE1 -0.04 0.07 -0.13 -0.04 10.20 10.06 1sj5B1 TRP 5 HE3 -0.05 -0.05 -0.40 -0.04 7.59 7.06 1sj5B1 TRP 5 HZ2 -0.03 0.05 -0.07 -0.04 7.44 7.35 1sj5B1 TRP 5 HZ3 -0.02 -0.04 -0.56 -0.04 7.13 6.47 1sj5B1 TRP 5 HH2 -0.02 0.08 -0.13 -0.04 7.19 7.07 1sj5B1 VAL 6 H 0.14 0.26 0.09 -0.55 8.24 8.18 1sj5B1 VAL 6 HA -0.26 0.08 0.66 -0.75 4.13 3.86 1sj5B1 VAL 6 HB -0.01 0.07 0.12 -0.04 2.12 2.25 1sj5B1 VAL 6 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.64 1sj5B1 VAL 6 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.82 1sj5B1 LYS 7 H -0.48 0.56 0.46 -0.55 8.42 8.40 1sj5B1 LYS 7 HA -0.02 0.08 0.55 -0.75 4.32 4.18 1sj5B1 LYS 7 HB2 -0.61 -0.07 0.07 -0.04 1.87 1.22 1sj5B1 LYS 7 HB3 -0.24 -0.02 0.03 -0.04 1.79 1.53 1sj5B1 LYS 7 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1sj5B1 LYS 7 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.41 1sj5B1 LYS 7 HD2 -0.25 -0.03 -0.12 -0.04 1.69 1.24 1sj5B1 LYS 7 HD3 -0.14 -0.00 -0.13 -0.04 1.68 1.37 1sj5B1 LYS 7 HE2 0.03 0.02 -0.09 -0.04 2.99 2.90 1sj5B1 LYS 7 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1sj5B1 THR 8 H -0.17 0.30 0.23 -0.55 8.28 8.09 1sj5B1 THR 8 HA -0.06 0.16 0.34 -0.75 4.39 4.08 1sj5B1 THR 8 HB -0.08 -0.03 -0.06 -0.04 4.32 4.11 1sj5B1 THR 8 HG23 -0.03 0.07 0.00 -0.04 1.22 1.22 1sj5B1 LEU 9 H -0.07 0.25 0.03 -0.55 8.37 8.03 1sj5B1 LEU 9 HA -0.12 0.19 0.87 -0.75 4.35 4.53 1sj5B1 LEU 9 HB2 -0.08 -0.01 0.00 -0.04 1.64 1.51 1sj5B1 LEU 9 HB3 -0.07 0.02 0.19 -0.04 1.64 1.74 1sj5B1 LEU 9 HG -0.06 0.00 -0.04 -0.04 1.64 1.50 1sj5B1 LEU 9 HD13 -0.10 0.02 -0.10 -0.04 0.93 0.72 1sj5B1 LEU 9 HD23 -0.06 0.03 0.03 -0.04 0.89 0.85 1sj5B1 ALA 10 H -0.15 0.42 0.05 -0.55 8.40 8.17 1sj5B1 ALA 10 HA -0.07 0.15 0.79 -0.75 4.34 4.46 1sj5B1 ALA 10 HB3 -0.11 0.02 0.03 -0.04 1.41 1.31 1sj5B1 LEU 11 H -0.05 0.15 0.14 -0.55 8.37 8.06 1sj5B1 LEU 11 HA -0.04 0.12 0.47 -0.75 4.35 4.14 1sj5B1 LEU 11 HB2 -0.02 0.03 0.02 -0.04 1.64 1.63 1sj5B1 LEU 11 HB3 -0.01 -0.04 -0.19 -0.04 1.64 1.36 1sj5B1 LEU 11 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 1sj5B1 LEU 11 HD13 0.01 0.00 -0.35 -0.04 0.93 0.55 1sj5B1 LEU 11 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1sj5B1 ASP 12 H 0.01 0.35 -0.10 -0.55 8.40 8.12 1sj5B1 ASP 12 HA 0.04 0.17 0.76 -0.75 4.63 4.85 1sj5B1 ASP 12 HB2 0.05 0.16 -0.02 -0.04 2.71 2.86 1sj5B1 ASP 12 HB3 0.20 -0.12 0.24 -0.04 2.70 2.97 1sj5B1 ARG 13 H 0.03 0.29 -0.02 -0.55 8.46 8.22 1sj5B1 ARG 13 HA 0.03 0.07 -0.06 -0.75 4.34 3.62 1sj5B1 ARG 13 HB2 0.02 0.06 0.10 -0.04 1.90 2.04 1sj5B1 ARG 13 HB3 0.01 0.00 -0.06 -0.04 1.80 1.72 1sj5B1 ARG 13 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 1sj5B1 ARG 13 HG3 0.02 0.04 -0.07 -0.04 1.67 1.61 1sj5B1 ARG 13 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 1sj5B1 ARG 13 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1sj5B1 VAL 14 H 0.07 -0.02 -0.51 -0.55 8.24 7.23 1sj5B1 VAL 14 HA 0.04 0.17 0.69 -0.75 4.13 4.27 1sj5B1 VAL 14 HB 0.08 -0.09 0.07 -0.04 2.12 2.15 1sj5B1 VAL 14 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 1sj5B1 VAL 14 HG23 0.04 0.01 -0.00 -0.04 0.95 0.96 1sj5B1 SER 15 H 0.10 0.08 0.01 -0.55 8.46 8.11 1sj5B1 SER 15 HA 0.04 0.17 0.54 -0.75 4.49 4.49 1sj5B1 SER 15 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 1sj5B1 SER 15 HB3 0.11 -0.05 0.11 -0.04 3.93 4.06 1sj5B1 ASN 16 H 0.06 0.06 -0.63 -0.55 8.53 7.47 1sj5B1 ASN 16 HA 0.04 -0.06 0.12 -0.75 4.76 4.11 1sj5B1 ASN 16 HB2 0.03 0.04 -0.31 -0.04 2.88 2.60 1sj5B1 ASN 16 HB3 0.03 0.03 0.15 -0.04 2.79 2.96 1sj5B1 ASN 16 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 1sj5B1 ASN 16 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1sj5B1 THR 17 H 0.10 0.21 -0.13 -0.55 8.28 7.91 1sj5B1 THR 17 HA 0.06 0.22 1.02 -0.75 4.39 4.93 1sj5B1 THR 17 HB 0.17 -0.02 -0.15 -0.04 4.32 4.28 1sj5B1 THR 17 HG23 0.28 0.04 -0.14 -0.04 1.22 1.35 1sj5B1 PRO 18 HA -0.08 0.26 0.45 -0.51 4.44 4.56 1sj5B1 PRO 18 HB2 -0.04 -0.04 -0.02 -0.04 2.28 2.14 1sj5B1 PRO 18 HB3 -0.05 0.05 0.01 -0.04 2.02 1.99 1sj5B1 PRO 18 HG2 0.02 -0.07 -0.12 -0.04 2.03 1.82 1sj5B1 PRO 18 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1sj5B1 PRO 18 HD2 0.05 0.26 0.17 -0.04 3.68 4.12 1sj5B1 PRO 18 HD3 0.04 0.15 0.26 -0.04 3.65 4.06 1sj5B1 VAL 19 H -0.24 0.78 0.24 -0.55 8.24 8.48 1sj5B1 VAL 19 HA -0.49 0.17 0.64 -0.75 4.13 3.70 1sj5B1 VAL 19 HB -0.55 -0.05 -0.17 -0.04 2.12 1.31 1sj5B1 VAL 19 HG13 -1.69 -0.00 -0.22 -0.04 0.97 -0.98 1sj5B1 VAL 19 HG23 -0.59 0.03 -0.27 -0.04 0.95 0.07 1sj5B1 VAL 20 H -0.25 0.52 0.18 -0.55 8.24 8.14 1sj5B1 VAL 20 HA -0.19 0.15 0.87 -0.75 4.13 4.21 1sj5B1 VAL 20 HB -0.19 -0.02 0.10 -0.04 2.12 1.97 1sj5B1 VAL 20 HG13 -0.16 0.00 -0.09 -0.04 0.97 0.68 1sj5B1 VAL 20 HG23 -0.12 0.01 -0.02 -0.04 0.95 0.77 1sj5B1 ILE 21 H -0.21 0.62 0.25 -0.55 8.25 8.36 1sj5B1 ILE 21 HA -0.25 0.20 0.74 -0.75 4.18 4.12 1sj5B1 ILE 21 HB -0.20 -0.07 0.19 -0.04 1.89 1.77 1sj5B1 ILE 21 HG12 -0.27 -0.04 -0.51 -0.04 1.49 0.62 1sj5B1 ILE 21 HG13 -0.19 -0.03 -0.13 -0.04 1.21 0.82 1sj5B1 ILE 21 HG23 -0.20 -0.00 -0.20 -0.04 0.93 0.49 1sj5B1 ILE 21 HD13 -0.20 0.01 -0.14 -0.04 0.88 0.52 1sj5B1 LEU 22 H -0.26 0.60 0.13 -0.55 8.37 8.30 1sj5B1 LEU 22 HA -0.41 0.20 0.82 -0.75 4.35 4.21 1sj5B1 LEU 22 HB2 -0.22 0.03 0.21 -0.04 1.64 1.62 1sj5B1 LEU 22 HB3 -0.23 0.08 0.02 -0.04 1.64 1.48 1sj5B1 LEU 22 HG -0.22 0.01 -0.07 -0.04 1.64 1.31 1sj5B1 LEU 22 HD13 -0.15 -0.01 -0.10 -0.04 0.93 0.62 1sj5B1 LEU 22 HD23 -0.18 -0.03 -0.20 -0.04 0.89 0.44 1sj5B1 GLY 23 H -1.25 0.31 0.30 -0.55 8.43 7.25 1sj5B1 GLY 23 HA2 -0.75 0.10 0.60 -0.51 4.01 3.45 1sj5B1 GLY 23 HA3 -2.84 0.01 0.27 -0.51 4.01 0.93 1sj5B1 ILE 24 H -0.12 0.23 0.03 -0.55 8.25 7.84 1sj5B1 ILE 24 HA 0.13 0.23 0.94 -0.75 4.18 4.72 1sj5B1 ILE 24 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 1sj5B1 ILE 24 HG12 -0.11 -0.04 -0.30 -0.04 1.49 1.00 1sj5B1 ILE 24 HG13 -0.01 -0.04 -0.15 -0.04 1.21 0.96 1sj5B1 ILE 24 HG23 0.08 0.04 -0.13 -0.04 0.93 0.89 1sj5B1 ILE 24 HD13 -0.04 0.04 -0.16 -0.04 0.88 0.69 1sj5B1 GLU 25 H 0.37 0.27 -0.13 -0.55 8.60 8.57 1sj5B1 GLU 25 HA 0.20 -0.06 0.23 -0.75 4.29 3.91 1sj5B1 GLU 25 HB2 0.16 0.00 -0.12 -0.04 2.09 2.10 1sj5B1 GLU 25 HB3 0.10 -0.00 0.01 -0.04 1.99 2.05 1sj5B1 GLU 25 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.25 1sj5B1 GLU 25 HG3 -0.13 -0.03 -0.01 -0.04 2.34 2.13 1sj5B1 GLY 26 H 0.07 0.06 0.18 -0.55 8.43 8.19 1sj5B1 GLY 26 HA2 0.04 -0.03 0.35 -0.51 4.01 3.87 1sj5B1 GLY 26 HA3 0.05 0.06 0.51 -0.51 4.01 4.12 1sj5B1 THR 27 H 0.12 0.24 0.13 -0.55 8.28 8.22 1sj5B1 THR 27 HA 0.05 0.09 0.53 -0.75 4.39 4.30 1sj5B1 THR 27 HB 0.05 -0.10 0.18 -0.04 4.32 4.40 1sj5B1 THR 27 HG23 0.07 0.12 -0.38 -0.04 1.22 0.99 1sj5B1 ASN 28 H 0.04 0.13 0.15 -0.55 8.53 8.31 1sj5B1 ASN 28 HA 0.06 0.21 0.87 -0.75 4.76 5.14 1sj5B1 ASN 28 HB2 0.03 0.01 0.07 -0.04 2.88 2.94 1sj5B1 ASN 28 HB3 0.03 -0.04 0.15 -0.04 2.79 2.89 1sj5B1 ASN 28 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 1sj5B1 ASN 28 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 1sj5B1 ARG 29 H 0.03 0.08 0.01 -0.55 8.46 8.03 1sj5B1 ARG 29 HA 0.00 0.25 0.90 -0.75 4.34 4.74 1sj5B1 ARG 29 HB2 0.01 0.02 -0.07 -0.04 1.90 1.82 1sj5B1 ARG 29 HB3 0.01 0.06 -0.15 -0.04 1.80 1.68 1sj5B1 ARG 29 HG2 0.02 -0.05 -0.22 -0.04 1.67 1.38 1sj5B1 ARG 29 HG3 0.03 -0.11 0.02 -0.04 1.67 1.57 1sj5B1 ARG 29 HD2 0.03 0.01 -0.07 -0.04 3.22 3.14 1sj5B1 ARG 29 HD3 0.03 0.10 -0.14 -0.04 3.22 3.16 1sj5B1 VAL 30 H -0.03 0.61 0.32 -0.55 8.24 8.60 1sj5B1 VAL 30 HA -0.13 0.22 0.95 -0.75 4.13 4.41 1sj5B1 VAL 30 HB -0.20 0.03 -0.14 -0.04 2.12 1.76 1sj5B1 VAL 30 HG13 -0.17 -0.03 -0.26 -0.04 0.97 0.47 1sj5B1 VAL 30 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 1sj5B1 LEU 31 H -0.16 0.51 0.18 -0.55 8.37 8.35 1sj5B1 LEU 31 HA -0.01 0.31 0.92 -0.75 4.35 4.82 1sj5B1 LEU 31 HB2 -0.01 -0.01 -0.16 -0.04 1.64 1.41 1sj5B1 LEU 31 HB3 -0.11 -0.05 0.07 -0.04 1.64 1.51 1sj5B1 LEU 31 HG -0.11 0.07 -0.36 -0.04 1.64 1.20 1sj5B1 LEU 31 HD13 0.18 0.05 -0.28 -0.04 0.93 0.84 1sj5B1 LEU 31 HD23 -0.13 -0.04 -0.15 -0.04 0.89 0.52 1sj5B1 PRO 32 HA -0.26 0.27 0.89 -0.51 4.44 4.82 1sj5B1 PRO 32 HB2 -0.51 -0.03 -0.07 -0.04 2.28 1.62 1sj5B1 PRO 32 HB3 -0.24 -0.01 -0.02 -0.04 2.02 1.72 1sj5B1 PRO 32 HG2 0.32 0.01 0.11 -0.04 2.03 2.43 1sj5B1 PRO 32 HG3 0.11 0.05 0.02 -0.04 2.03 2.16 1sj5B1 PRO 32 HD2 0.10 0.23 0.24 -0.04 3.68 4.22 1sj5B1 PRO 32 HD3 0.01 0.23 0.06 -0.04 3.65 3.91 1sj5B1 ILE 33 H -0.30 0.68 0.29 -0.55 8.25 8.37 1sj5B1 ILE 33 HA 0.05 0.17 0.95 -0.75 4.18 4.60 1sj5B1 ILE 33 HB -0.22 -0.09 0.09 -0.04 1.89 1.63 1sj5B1 ILE 33 HG12 -0.90 0.08 -0.28 -0.04 1.49 0.36 1sj5B1 ILE 33 HG13 -0.35 0.08 -0.34 -0.04 1.21 0.56 1sj5B1 ILE 33 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.59 1sj5B1 ILE 33 HD13 -0.36 -0.03 -0.11 -0.04 0.88 0.34 1sj5B1 TRP 34 H 0.65 0.17 0.13 -0.55 7.97 8.38 1sj5B1 TRP 34 HA -0.01 0.22 0.68 -0.75 4.62 4.75 1sj5B1 TRP 34 HB2 0.04 -0.01 0.15 -0.04 3.23 3.37 1sj5B1 TRP 34 HB3 0.01 0.02 0.02 -0.04 3.23 3.25 1sj5B1 TRP 34 HD1 0.00 0.02 -0.07 -0.04 7.22 7.13 1sj5B1 TRP 34 HE1 -0.00 -0.09 -0.04 -0.04 10.20 10.03 1sj5B1 TRP 34 HE3 0.05 -0.05 -0.06 -0.04 7.59 7.49 1sj5B1 TRP 34 HZ2 0.00 -0.04 -0.05 -0.04 7.44 7.32 1sj5B1 TRP 34 HZ3 0.03 0.16 -0.07 -0.04 7.13 7.22 1sj5B1 TRP 34 HH2 0.01 0.04 -0.04 -0.04 7.19 7.15 1sj5B1 ILE 35 H 0.05 0.60 0.28 -0.55 8.25 8.63 1sj5B1 ILE 35 HA 0.08 0.10 0.65 -0.75 4.18 4.26 1sj5B1 ILE 35 HB 0.02 -0.11 0.06 -0.04 1.89 1.82 1sj5B1 ILE 35 HG12 -0.06 0.04 -0.13 -0.04 1.49 1.30 1sj5B1 ILE 35 HG13 -0.01 0.06 -0.15 -0.04 1.21 1.06 1sj5B1 ILE 35 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 1sj5B1 ILE 35 HD13 -0.04 -0.03 -0.24 -0.04 0.88 0.54 1sj5B1 GLY 36 H 0.05 0.06 0.16 -0.55 8.43 8.15 1sj5B1 GLY 36 HA2 0.06 0.22 0.52 -0.51 4.01 4.30 1sj5B1 GLY 36 HA3 0.04 0.01 0.40 -0.51 4.01 3.94 1sj5B1 ALA 37 H 0.04 0.23 0.23 -0.55 8.40 8.35 1sj5B1 ALA 37 HA 0.04 0.14 0.39 -0.75 4.34 4.15 1sj5B1 ALA 37 HB3 0.03 0.06 0.14 -0.04 1.41 1.61 1sj5B1 ALA 38 H 0.03 0.13 -0.03 -0.55 8.40 7.98 1sj5B1 ALA 38 HA 0.02 0.13 0.35 -0.75 4.34 4.09 1sj5B1 ALA 38 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1sj5B1 GLU 39 H 0.05 0.09 -0.58 -0.55 8.60 7.62 1sj5B1 GLU 39 HA 0.08 0.07 0.33 -0.75 4.29 4.01 1sj5B1 GLU 39 HB2 0.04 0.12 0.08 -0.04 2.09 2.29 1sj5B1 GLU 39 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 1sj5B1 GLU 39 HG2 0.05 -0.04 0.03 -0.04 2.34 2.34 1sj5B1 GLU 39 HG3 0.08 0.03 -0.03 -0.04 2.34 2.38 1sj5B1 GLY 40 H 0.04 0.45 -0.06 -0.55 8.43 8.31 1sj5B1 GLY 40 HA2 -0.01 0.03 0.40 -0.51 4.01 3.91 1sj5B1 GLY 40 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 1sj5B1 HIS 41 H 0.14 0.36 -0.45 -0.55 8.41 7.92 1sj5B1 HIS 41 HA 0.02 0.10 0.59 -0.75 4.63 4.59 1sj5B1 HIS 41 HB2 0.02 0.02 0.05 -0.04 3.26 3.32 1sj5B1 HIS 41 HB3 0.03 0.09 0.14 -0.04 3.20 3.42 1sj5B1 HIS 41 HD2 0.06 -0.02 -0.24 -0.04 6.97 6.72 1sj5B1 HIS 41 HE1 0.03 0.02 -0.02 -0.04 7.75 7.73 1sj5B1 ALA 42 H 0.15 0.37 -0.02 -0.55 8.40 8.36 1sj5B1 ALA 42 HA 0.15 0.03 0.46 -0.75 4.34 4.22 1sj5B1 ALA 42 HB3 0.14 0.04 0.13 -0.04 1.41 1.68 1sj5B1 LEU 43 H 0.00 0.39 -0.32 -0.55 8.37 7.89 1sj5B1 LEU 43 HA -0.07 0.05 0.37 -0.75 4.35 3.94 1sj5B1 LEU 43 HB2 -0.06 0.00 0.06 -0.04 1.64 1.60 1sj5B1 LEU 43 HB3 -0.05 0.03 0.12 -0.04 1.64 1.70 1sj5B1 LEU 43 HG -0.07 0.03 -0.25 -0.04 1.64 1.30 1sj5B1 LEU 43 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1sj5B1 LEU 43 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1sj5B1 ALA 44 H -0.06 0.62 -0.05 -0.55 8.40 8.36 1sj5B1 ALA 44 HA -0.07 -0.01 0.50 -0.75 4.34 4.01 1sj5B1 ALA 44 HB3 -0.13 0.02 0.13 -0.04 1.41 1.40 1sj5B1 LEU 45 H -0.08 0.42 -0.53 -0.55 8.37 7.64 1sj5B1 LEU 45 HA -0.07 0.03 0.21 -0.75 4.35 3.77 1sj5B1 LEU 45 HB2 0.05 0.13 0.12 -0.04 1.64 1.90 1sj5B1 LEU 45 HB3 0.04 -0.03 -0.06 -0.04 1.64 1.56 1sj5B1 LEU 45 HG -0.18 0.09 0.00 -0.04 1.64 1.52 1sj5B1 LEU 45 HD13 0.36 -0.04 -0.05 -0.04 0.93 1.16 1sj5B1 LEU 45 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.03 1sj5B1 ALA 46 H -0.04 0.33 -0.15 -0.55 8.40 7.99 1sj5B1 ALA 46 HA -0.05 0.05 0.57 -0.75 4.34 4.15 1sj5B1 ALA 46 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 1sj5B1 MET 47 H -0.05 0.56 -0.01 -0.55 8.47 8.42 1sj5B1 MET 47 HA -0.04 0.06 0.43 -0.75 4.52 4.22 1sj5B1 MET 47 HB2 -0.05 0.02 0.15 -0.04 2.15 2.22 1sj5B1 MET 47 HB3 -0.04 -0.00 -0.03 -0.04 2.03 1.92 1sj5B1 MET 47 HG2 -0.03 0.02 -0.02 -0.04 2.63 2.56 1sj5B1 MET 47 HG3 -0.05 0.02 -0.03 -0.04 2.56 2.46 1sj5B1 MET 47 HE3 -0.04 -0.01 -0.08 -0.04 2.10 1.93 1sj5B1 GLU 48 H -0.06 0.55 -0.08 -0.55 8.60 8.46 1sj5B1 GLU 48 HA -0.05 -0.02 0.44 -0.75 4.29 3.91 1sj5B1 GLU 48 HB2 -0.07 0.10 0.04 -0.04 2.09 2.11 1sj5B1 GLU 48 HB3 -0.07 -0.05 -0.11 -0.04 1.99 1.72 1sj5B1 GLU 48 HG2 -0.05 0.00 0.06 -0.04 2.34 2.31 1sj5B1 GLU 48 HG3 -0.05 -0.08 -0.02 -0.04 2.34 2.14 1sj5B1 LYS 49 H -0.07 0.04 -0.78 -0.55 8.42 7.06 1sj5B1 LYS 49 HA -0.07 -0.00 0.36 -0.75 4.32 3.86 1sj5B1 LYS 49 HB2 -0.04 0.17 -0.19 -0.04 1.87 1.77 1sj5B1 LYS 49 HB3 -0.05 0.05 -0.08 -0.04 1.79 1.67 1sj5B1 LYS 49 HG2 -0.04 -0.10 0.05 -0.04 1.46 1.33 1sj5B1 LYS 49 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1sj5B1 LYS 49 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 1sj5B1 LYS 49 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.56 1sj5B1 LYS 49 HE2 -0.03 0.08 0.02 -0.04 2.99 3.02 1sj5B1 LYS 49 HE3 -0.03 0.12 0.03 -0.04 2.99 3.07 1sj5B1 MET 50 H -0.15 0.23 0.13 -0.55 8.47 8.13 1sj5B1 MET 50 HA -0.12 0.17 0.86 -0.75 4.52 4.68 1sj5B1 MET 50 HB2 -0.17 -0.10 0.07 -0.04 2.15 1.91 1sj5B1 MET 50 HB3 -0.12 0.18 -0.33 -0.04 2.03 1.72 1sj5B1 MET 50 HG2 -0.19 0.05 -0.20 -0.04 2.63 2.25 1sj5B1 MET 50 HG3 -0.47 -0.04 -0.27 -0.04 2.56 1.73 1sj5B1 MET 50 HE3 -0.01 -0.03 -0.07 -0.04 2.10 1.95 1sj5B1 GLU 51 H -0.16 0.13 0.14 -0.55 8.60 8.17 1sj5B1 GLU 51 HA -0.16 0.11 0.62 -0.75 4.29 4.11 1sj5B1 GLU 51 HB2 -0.07 -0.03 0.12 -0.04 2.09 2.07 1sj5B1 GLU 51 HB3 -0.03 0.02 -0.09 -0.04 1.99 1.84 1sj5B1 GLU 51 HG2 -0.05 0.00 0.03 -0.04 2.34 2.28 1sj5B1 GLU 51 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.26 1sj5B1 PHE 52 H -0.09 0.23 0.22 -0.55 8.34 8.14 1sj5B1 PHE 52 HA 0.01 0.17 0.29 -0.75 4.62 4.33 1sj5B1 PHE 52 HB2 0.02 0.08 0.09 -0.04 3.15 3.29 1sj5B1 PHE 52 HB3 0.02 -0.07 0.14 -0.04 3.06 3.11 1sj5B1 PHE 52 HD2 0.02 -0.01 0.10 -0.04 7.28 7.36 1sj5B1 PHE 52 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 1sj5B1 PHE 52 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1sj5B1 PRO 53 HA 0.06 0.11 0.38 -0.51 4.44 4.49 1sj5B1 PRO 53 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1sj5B1 PRO 53 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1sj5B1 PRO 53 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1sj5B1 PRO 53 HG3 0.08 0.05 0.05 -0.04 2.03 2.17 1sj5B1 PRO 53 HD2 0.12 0.06 0.17 -0.04 3.68 3.99 1sj5B1 PRO 53 HD3 0.23 0.15 0.19 -0.04 3.65 4.19 1sj5B1 ARG 54 H 0.12 0.06 -0.21 -0.55 8.46 7.88 1sj5B1 ARG 54 HA 0.04 0.25 0.80 -0.75 4.34 4.69 1sj5B1 ARG 54 HB2 0.03 -0.06 -0.04 -0.04 1.90 1.78 1sj5B1 ARG 54 HB3 0.02 0.07 -0.03 -0.04 1.80 1.82 1sj5B1 ARG 54 HG2 0.03 -0.09 -0.11 -0.04 1.67 1.45 1sj5B1 ARG 54 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.57 1sj5B1 ARG 54 HD2 0.03 0.13 -0.34 -0.04 3.22 3.00 1sj5B1 ARG 54 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 1sj5B1 PRO 55 HA 0.07 0.03 0.52 -0.51 4.44 4.55 1sj5B1 PRO 55 HB2 0.03 0.02 -0.15 -0.04 2.28 2.13 1sj5B1 PRO 55 HB3 0.04 0.08 -0.01 -0.04 2.02 2.09 1sj5B1 PRO 55 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1sj5B1 PRO 55 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1sj5B1 PRO 55 HD2 0.03 0.05 0.17 -0.04 3.68 3.89 1sj5B1 PRO 55 HD3 0.03 0.23 0.20 -0.04 3.65 4.07 1sj5B1 LEU 56 H 0.11 0.17 0.20 -0.55 8.37 8.30 1sj5B1 LEU 56 HA 0.05 0.16 0.55 -0.75 4.35 4.36 1sj5B1 LEU 56 HB2 0.13 -0.04 0.11 -0.04 1.64 1.80 1sj5B1 LEU 56 HB3 0.10 -0.13 0.17 -0.04 1.64 1.75 1sj5B1 LEU 56 HG 0.25 0.11 0.09 -0.04 1.64 2.06 1sj5B1 LEU 56 HD13 0.23 0.01 0.02 -0.04 0.93 1.15 1sj5B1 LEU 56 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 1sj5B1 THR 57 H -0.00 0.18 0.15 -0.55 8.28 8.05 1sj5B1 THR 57 HA -0.05 0.15 0.33 -0.75 4.39 4.07 1sj5B1 THR 57 HB -0.24 -0.04 0.14 -0.04 4.32 4.14 1sj5B1 THR 57 HG23 -0.14 0.02 0.00 -0.04 1.22 1.06 1sj5B1 HIS 58 H 0.01 0.10 -0.14 -0.55 8.41 7.83 1sj5B1 HIS 58 HA 0.02 0.08 0.33 -0.75 4.63 4.31 1sj5B1 HIS 58 HB2 0.03 0.02 0.02 -0.04 3.26 3.29 1sj5B1 HIS 58 HB3 0.02 0.10 -0.04 -0.04 3.20 3.24 1sj5B1 HIS 58 HD2 0.01 0.07 -0.00 -0.04 6.97 7.00 1sj5B1 HIS 58 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1sj5B1 ASP 59 H 0.10 0.01 -0.30 -0.55 8.40 7.67 1sj5B1 ASP 59 HA 0.06 0.11 0.51 -0.75 4.63 4.55 1sj5B1 ASP 59 HB2 0.06 0.09 -0.02 -0.04 2.71 2.80 1sj5B1 ASP 59 HB3 0.04 0.06 -0.00 -0.04 2.70 2.76 1sj5B1 LEU 60 H 0.02 0.48 -0.35 -0.55 8.37 7.98 1sj5B1 LEU 60 HA 0.02 0.07 0.50 -0.75 4.35 4.18 1sj5B1 LEU 60 HB2 0.00 0.04 -0.01 -0.04 1.64 1.63 1sj5B1 LEU 60 HB3 -0.01 0.12 0.14 -0.04 1.64 1.85 1sj5B1 LEU 60 HG 0.00 -0.03 -0.22 -0.04 1.64 1.35 1sj5B1 LEU 60 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1sj5B1 LEU 60 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1sj5B1 LEU 61 H 0.01 0.47 -0.04 -0.55 8.37 8.27 1sj5B1 LEU 61 HA 0.02 0.03 0.32 -0.75 4.35 3.96 1sj5B1 LEU 61 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1sj5B1 LEU 61 HB3 0.06 0.12 0.15 -0.04 1.64 1.93 1sj5B1 LEU 61 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 1sj5B1 LEU 61 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 1sj5B1 LEU 61 HD23 0.05 0.00 -0.24 -0.04 0.89 0.66 1sj5B1 LEU 62 H 0.05 0.50 -0.17 -0.55 8.37 8.20 1sj5B1 LEU 62 HA 0.03 0.02 0.42 -0.75 4.35 4.06 1sj5B1 LEU 62 HB2 0.04 0.08 0.11 -0.04 1.64 1.82 1sj5B1 LEU 62 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 1sj5B1 LEU 62 HG 0.06 0.15 0.09 -0.04 1.64 1.90 1sj5B1 LEU 62 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1sj5B1 LEU 62 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 1sj5B1 SER 63 H 0.03 0.36 -0.47 -0.55 8.46 7.83 1sj5B1 SER 63 HA 0.02 0.00 0.37 -0.75 4.49 4.13 1sj5B1 SER 63 HB2 0.02 0.15 0.26 -0.04 3.95 4.35 1sj5B1 SER 63 HB3 0.02 -0.07 0.02 -0.04 3.93 3.86 1sj5B1 VAL 64 H 0.02 0.39 -0.28 -0.55 8.24 7.82 1sj5B1 VAL 64 HA 0.01 0.02 0.55 -0.75 4.13 3.96 1sj5B1 VAL 64 HB 0.02 0.07 0.17 -0.04 2.12 2.33 1sj5B1 VAL 64 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1sj5B1 VAL 64 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 1sj5B1 LEU 65 H 0.02 0.50 -0.07 -0.55 8.37 8.27 1sj5B1 LEU 65 HA 0.02 -0.03 0.24 -0.75 4.35 3.82 1sj5B1 LEU 65 HB2 0.03 0.13 0.17 -0.04 1.64 1.93 1sj5B1 LEU 65 HB3 0.03 0.09 -0.27 -0.04 1.64 1.44 1sj5B1 LEU 65 HG 0.03 0.08 -0.00 -0.04 1.64 1.71 1sj5B1 LEU 65 HD13 0.03 -0.05 -0.11 -0.04 0.93 0.76 1sj5B1 LEU 65 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 1sj5B1 GLU 66 H 0.02 0.47 -0.27 -0.55 8.60 8.28 1sj5B1 GLU 66 HA 0.02 0.03 0.35 -0.75 4.29 3.94 1sj5B1 GLU 66 HB2 0.02 0.06 0.18 -0.04 2.09 2.30 1sj5B1 GLU 66 HB3 0.01 0.02 0.12 -0.04 1.99 2.11 1sj5B1 GLU 66 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1sj5B1 GLU 66 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 1sj5B1 SER 67 H 0.02 0.39 -0.20 -0.55 8.46 8.12 1sj5B1 SER 67 HA 0.01 -0.04 0.11 -0.75 4.49 3.82 1sj5B1 SER 67 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 1sj5B1 SER 67 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 1sj5B1 LEU 68 H 0.02 0.41 -0.47 -0.55 8.37 7.78 1sj5B1 LEU 68 HA 0.02 0.09 0.72 -0.75 4.35 4.43 1sj5B1 LEU 68 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1sj5B1 LEU 68 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 1sj5B1 LEU 68 HG 0.01 0.10 -0.08 -0.04 1.64 1.64 1sj5B1 LEU 68 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 1sj5B1 LEU 68 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 1sj5B1 GLU 69 H 0.02 0.30 -0.40 -0.55 8.60 7.97 1sj5B1 GLU 69 HA 0.02 0.04 0.39 -0.75 4.29 3.99 1sj5B1 GLU 69 HB2 0.02 -0.01 -0.19 -0.04 2.09 1.87 1sj5B1 GLU 69 HB3 0.03 -0.11 0.06 -0.04 1.99 1.93 1sj5B1 GLU 69 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 1sj5B1 GLU 69 HG3 0.02 0.07 0.05 -0.04 2.34 2.44 1sj5B1 ALA 70 H 0.03 0.48 0.12 -0.55 8.40 8.47 1sj5B1 ALA 70 HA 0.03 0.04 0.74 -0.75 4.34 4.39 1sj5B1 ALA 70 HB3 0.03 0.02 -0.10 -0.04 1.41 1.32 1sj5B1 ARG 71 H 0.03 0.36 0.29 -0.55 8.46 8.58 1sj5B1 ARG 71 HA 0.03 0.06 0.43 -0.75 4.34 4.11 1sj5B1 ARG 71 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 1sj5B1 ARG 71 HB3 0.03 -0.00 -0.42 -0.04 1.80 1.37 1sj5B1 ARG 71 HG2 0.03 -0.12 -0.46 -0.04 1.67 1.09 1sj5B1 ARG 71 HG3 0.03 0.18 -0.15 -0.04 1.67 1.68 1sj5B1 ARG 71 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 1sj5B1 ARG 71 HD3 0.03 -0.05 -0.14 -0.04 3.22 3.03 1sj5B1 VAL 72 H 0.03 0.17 0.13 -0.55 8.24 8.01 1sj5B1 VAL 72 HA 0.03 0.02 0.51 -0.75 4.13 3.93 1sj5B1 VAL 72 HB 0.02 0.05 0.07 -0.04 2.12 2.22 1sj5B1 VAL 72 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1sj5B1 VAL 72 HG23 0.03 0.00 0.01 -0.04 0.95 0.95 1sj5B1 ASP 73 H 0.04 0.41 0.46 -0.55 8.40 8.76 1sj5B1 ASP 73 HA 0.04 0.16 0.84 -0.75 4.63 4.92 1sj5B1 ASP 73 HB2 0.03 -0.04 -0.05 -0.04 2.71 2.61 1sj5B1 ASP 73 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 1sj5B1 LYS 74 H 0.06 0.41 0.30 -0.55 8.42 8.65 1sj5B1 LYS 74 HA 0.07 0.17 0.34 -0.75 4.32 4.15 1sj5B1 LYS 74 HB2 0.37 -0.01 0.15 -0.04 1.87 2.34 1sj5B1 LYS 74 HB3 0.22 0.18 0.02 -0.04 1.79 2.18 1sj5B1 LYS 74 HG2 0.10 -0.03 -0.26 -0.04 1.46 1.23 1sj5B1 LYS 74 HG3 0.13 -0.06 -0.26 -0.04 1.46 1.22 1sj5B1 LYS 74 HD2 0.06 -0.04 -0.16 -0.04 1.69 1.50 1sj5B1 LYS 74 HD3 0.23 0.00 -0.14 -0.04 1.68 1.74 1sj5B1 LYS 74 HE2 -0.11 -0.02 -0.09 -0.04 2.99 2.72 1sj5B1 LYS 74 HE3 0.15 0.07 -0.10 -0.04 2.99 3.07 1sj5B1 VAL 75 H 0.18 0.43 0.24 -0.55 8.24 8.54 1sj5B1 VAL 75 HA 0.07 0.23 1.06 -0.75 4.13 4.74 1sj5B1 VAL 75 HB 0.01 0.10 -0.01 -0.04 2.12 2.18 1sj5B1 VAL 75 HG13 0.00 -0.05 -0.33 -0.04 0.97 0.55 1sj5B1 VAL 75 HG23 0.02 0.00 -0.32 -0.04 0.95 0.61 1sj5B1 ILE 76 H 0.06 0.50 0.33 -0.55 8.25 8.59 1sj5B1 ILE 76 HA 0.15 0.26 1.11 -0.75 4.18 4.94 1sj5B1 ILE 76 HB 0.12 -0.00 0.05 -0.04 1.89 2.02 1sj5B1 ILE 76 HG12 0.17 0.02 -0.21 -0.04 1.49 1.43 1sj5B1 ILE 76 HG13 0.21 -0.06 -0.64 -0.04 1.21 0.67 1sj5B1 ILE 76 HG23 0.14 -0.03 -0.31 -0.04 0.93 0.69 1sj5B1 ILE 76 HD13 0.10 0.02 -0.16 -0.04 0.88 0.80 1sj5B1 ILE 77 H 0.05 0.48 0.15 -0.55 8.25 8.39 1sj5B1 ILE 77 HA -0.10 0.12 0.81 -0.75 4.18 4.26 1sj5B1 ILE 77 HB 0.02 0.05 0.28 -0.04 1.89 2.19 1sj5B1 ILE 77 HG12 -0.06 -0.07 -0.08 -0.04 1.49 1.24 1sj5B1 ILE 77 HG13 -0.03 -0.07 -0.26 -0.04 1.21 0.81 1sj5B1 ILE 77 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.85 1sj5B1 ILE 77 HD13 -0.10 0.04 -0.06 -0.04 0.88 0.72 1sj5B1 HIS 78 H -0.73 0.39 0.18 -0.55 8.41 7.70 1sj5B1 HIS 78 HA 0.09 -0.00 0.44 -0.75 4.63 4.41 1sj5B1 HIS 78 HB2 0.04 -0.01 -0.06 -0.04 3.26 3.19 1sj5B1 HIS 78 HB3 0.05 -0.01 -0.01 -0.04 3.20 3.19 1sj5B1 HIS 78 HD2 0.07 -0.02 -0.14 -0.04 6.97 6.84 1sj5B1 HIS 78 HE1 0.20 -0.08 -0.17 -0.04 7.75 7.65 1sj5B1 SER 79 H 0.26 0.32 0.17 -0.55 8.46 8.65 1sj5B1 SER 79 HA 0.15 0.20 0.95 -0.75 4.49 5.04 1sj5B1 SER 79 HB2 0.09 -0.02 -0.05 -0.04 3.95 3.94 1sj5B1 SER 79 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1sj5B1 LEU 80 H 0.03 0.21 0.06 -0.55 8.37 8.13 1sj5B1 LEU 80 HA -0.02 0.37 0.62 -0.75 4.35 4.57 1sj5B1 LEU 80 HB2 -0.64 0.04 -0.08 -0.04 1.64 0.93 1sj5B1 LEU 80 HB3 -0.13 -0.01 0.08 -0.04 1.64 1.54 1sj5B1 LEU 80 HG -0.30 -0.06 -0.43 -0.04 1.64 0.81 1sj5B1 LEU 80 HD13 -1.30 0.01 -0.38 -0.04 0.93 -0.79 1sj5B1 LEU 80 HD23 -0.55 0.01 -0.05 -0.04 0.89 0.25 1sj5B1 LYS 81 H 0.06 0.31 0.09 -0.55 8.42 8.32 1sj5B1 LYS 81 HA -0.04 0.13 0.82 -0.75 4.32 4.47 1sj5B1 ASP 82 H -0.03 0.14 0.08 -0.55 8.40 8.04 1sj5B1 ASP 82 HA -0.04 0.01 0.35 -0.75 4.63 4.20 1sj5B1 ASP 82 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 1sj5B1 ASP 82 HB3 -0.02 0.02 0.09 -0.04 2.70 2.76 1sj5B1 ASN 83 H -0.12 0.10 -0.05 -0.55 8.53 7.91 1sj5B1 ASN 83 HA -0.20 0.02 0.24 -0.75 4.76 4.07 1sj5B1 ASN 83 HB2 -0.08 0.05 -0.26 -0.04 2.88 2.54 1sj5B1 ASN 83 HB3 -0.11 -0.00 0.18 -0.04 2.79 2.82 1sj5B1 ASN 83 HD21 -0.13 0.02 0.00 -0.04 7.03 6.88 1sj5B1 ASN 83 HD22 -0.12 0.01 -0.02 -0.04 7.74 7.57 1sj5B1 THR 84 H -0.13 0.13 -0.66 -0.55 8.28 7.07 1sj5B1 THR 84 HA -0.03 0.06 0.99 -0.75 4.39 4.67 1sj5B1 THR 84 HB 0.06 0.23 0.13 -0.04 4.32 4.70 1sj5B1 THR 84 HG23 -0.34 -0.04 -0.08 -0.04 1.22 0.71 1sj5B1 PHE 85 H 0.15 0.13 0.19 -0.55 8.34 8.25 1sj5B1 PHE 85 HA 0.14 0.31 0.80 -0.75 4.62 5.13 1sj5B1 PHE 85 HB2 -0.01 -0.05 0.16 -0.04 3.15 3.21 1sj5B1 PHE 85 HB3 0.01 -0.02 -0.01 -0.04 3.06 2.99 1sj5B1 PHE 85 HD2 0.06 0.01 -0.02 -0.04 7.28 7.29 1sj5B1 PHE 85 HE2 0.08 0.02 -0.06 -0.04 7.38 7.38 1sj5B1 PHE 85 HZ -0.01 0.10 -0.06 -0.04 7.32 7.31 1sj5B1 TYR 86 H 0.37 0.49 0.31 -0.55 8.29 8.92 1sj5B1 TYR 86 HA 0.08 0.14 0.95 -0.75 4.56 4.98 1sj5B1 TYR 86 HB2 0.22 -0.11 0.14 -0.04 3.06 3.27 1sj5B1 TYR 86 HB3 0.34 0.06 0.02 -0.04 2.98 3.36 1sj5B1 TYR 86 HD2 0.07 0.05 -0.13 -0.04 7.15 7.10 1sj5B1 TYR 86 HE2 0.01 0.11 -0.02 -0.04 6.85 6.91 1sj5B1 ALA 87 H 0.03 0.43 0.34 -0.55 8.40 8.64 1sj5B1 ALA 87 HA -0.29 0.19 1.08 -0.75 4.34 4.57 1sj5B1 ALA 87 HB3 -0.03 -0.00 -0.18 -0.04 1.41 1.16 1sj5B1 THR 88 H -0.02 0.44 0.25 -0.55 8.28 8.40 1sj5B1 THR 88 HA 0.12 0.31 0.77 -0.75 4.39 4.84 1sj5B1 THR 88 HB 0.15 -0.08 0.12 -0.04 4.32 4.47 1sj5B1 THR 88 HG23 0.12 0.01 -0.24 -0.04 1.22 1.07 1sj5B1 LEU 89 H 0.06 0.27 0.08 -0.55 8.37 8.24 1sj5B1 LEU 89 HA 0.05 0.13 0.84 -0.75 4.35 4.62 1sj5B1 LEU 89 HB2 0.04 -0.08 0.03 -0.04 1.64 1.59 1sj5B1 LEU 89 HB3 0.05 -0.00 0.10 -0.04 1.64 1.74 1sj5B1 LEU 89 HG 0.04 0.03 -0.27 -0.04 1.64 1.40 1sj5B1 LEU 89 HD13 0.04 0.02 -0.02 -0.04 0.93 0.93 1sj5B1 LEU 89 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1sj5B1 VAL 90 H 0.06 0.57 0.25 -0.55 8.24 8.57 1sj5B1 VAL 90 HA 0.05 0.43 1.07 -0.75 4.13 4.93 1sj5B1 VAL 90 HB 0.07 -0.01 0.10 -0.04 2.12 2.24 1sj5B1 VAL 90 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.72 1sj5B1 VAL 90 HG23 0.07 -0.00 -0.17 -0.04 0.95 0.80 1sj5B1 ILE 91 H 0.04 0.42 0.25 -0.55 8.25 8.41 1sj5B1 ILE 91 HA 0.03 0.11 0.89 -0.75 4.18 4.47 1sj5B1 ILE 91 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 1sj5B1 ILE 91 HG12 0.04 0.01 -0.15 -0.04 1.49 1.35 1sj5B1 ILE 91 HG13 0.03 0.01 -0.11 -0.04 1.21 1.10 1sj5B1 ILE 91 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 1sj5B1 ILE 91 HD13 0.04 0.00 -0.28 -0.04 0.88 0.59 1sj5B1 ARG 92 H 0.03 0.55 0.33 -0.55 8.46 8.82 1sj5B1 ARG 92 HA 0.01 0.20 0.91 -0.75 4.34 4.71 1sj5B1 ARG 92 HB2 0.02 -0.04 -0.07 -0.04 1.90 1.77 1sj5B1 ARG 92 HB3 0.03 -0.03 0.03 -0.04 1.80 1.78 1sj5B1 ARG 92 HG2 0.01 0.14 -0.33 -0.04 1.67 1.45 1sj5B1 ARG 92 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.60 1sj5B1 ARG 92 HD2 0.03 -0.00 -0.11 -0.04 3.22 3.10 1sj5B1 ARG 92 HD3 0.05 -0.03 -0.16 -0.04 3.22 3.04 1sj5B1 ASP 93 H 0.00 0.51 0.25 -0.55 8.40 8.62 1sj5B1 ASP 93 HA 0.03 0.12 0.73 -0.75 4.63 4.76 1sj5B1 ASP 93 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 1sj5B1 ASP 93 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 1sj5B1 LEU 94 H 0.05 0.50 0.30 -0.55 8.37 8.67 1sj5B1 LEU 94 HA 0.13 0.11 0.66 -0.75 4.35 4.50 1sj5B1 LEU 94 HB2 0.05 0.11 -0.35 -0.04 1.64 1.41 1sj5B1 LEU 94 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 1sj5B1 LEU 94 HG 0.04 -0.02 -0.20 -0.04 1.64 1.42 1sj5B1 LEU 94 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 1sj5B1 LEU 94 HD23 0.08 0.00 -0.13 -0.04 0.89 0.80 1sj5B1 THR 95 H 0.07 0.11 -0.13 -0.55 8.28 7.77 1sj5B1 THR 95 HA 0.07 0.18 0.78 -0.75 4.39 4.67 1sj5B1 THR 95 HB 0.04 -0.03 0.16 -0.04 4.32 4.46 1sj5B1 THR 95 HG23 0.03 0.02 0.05 -0.04 1.22 1.29 1sj5B1 TYR 96 H 0.16 0.31 -0.41 -0.55 8.29 7.79 1sj5B1 TYR 96 HA 0.01 0.14 0.19 -0.75 4.56 4.14 1sj5B1 TYR 96 HB2 0.01 0.01 -0.79 -0.04 3.06 2.25 1sj5B1 TYR 96 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1sj5B1 TYR 96 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 1sj5B1 TYR 96 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1sj5B1 GLU 102 HA -0.20 0.10 -0.77 -0.75 4.29 2.67 1sj5B1 GLU 102 HB2 -0.16 -0.07 0.05 -0.04 2.09 1.88 1sj5B1 GLU 102 HB3 -0.41 0.06 0.03 -0.04 1.99 1.62 1sj5B1 GLU 102 HG2 -0.08 0.02 0.17 -0.04 2.34 2.42 1sj5B1 GLU 102 HG3 -0.06 -0.05 0.12 -0.04 2.34 2.31 1sj5B1 GLU 103 H -0.07 0.12 0.09 -0.55 8.60 8.19 1sj5B1 GLU 103 HA -0.05 0.10 0.49 -0.75 4.29 4.07 1sj5B1 GLU 103 HB2 -0.03 0.01 0.03 -0.04 2.09 2.07 1sj5B1 GLU 103 HB3 -0.04 -0.00 0.11 -0.04 1.99 2.01 1sj5B1 GLU 103 HG2 -0.03 0.04 -0.15 -0.04 2.34 2.16 1sj5B1 GLU 103 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 1sj5B1 ALA 104 H -0.04 0.18 -0.16 -0.55 8.40 7.83 1sj5B1 ALA 104 HA -0.01 0.10 0.59 -0.75 4.34 4.26 1sj5B1 ALA 104 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 1sj5B1 ALA 105 H -0.04 0.13 -0.24 -0.55 8.40 7.70 1sj5B1 ALA 105 HA -0.01 0.07 0.64 -0.75 4.34 4.28 1sj5B1 ALA 105 HB3 -0.04 -0.01 0.25 -0.04 1.41 1.57 1sj5B1 LEU 106 H -0.01 0.43 -0.62 -0.55 8.37 7.63 1sj5B1 LEU 106 HA 0.00 0.16 0.89 -0.75 4.35 4.64 1sj5B1 LEU 106 HB2 -0.00 0.08 -0.02 -0.04 1.64 1.66 1sj5B1 LEU 106 HB3 0.01 -0.07 -0.06 -0.04 1.64 1.48 1sj5B1 LEU 106 HG -0.03 0.09 -0.30 -0.04 1.64 1.36 1sj5B1 LEU 106 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1sj5B1 LEU 106 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1sj5B1 ILE 107 H 0.02 0.62 0.25 -0.55 8.25 8.59 1sj5B1 ILE 107 HA 0.02 0.17 0.95 -0.75 4.18 4.57 1sj5B1 ILE 107 HB 0.03 -0.06 0.08 -0.04 1.89 1.89 1sj5B1 ILE 107 HG12 0.02 0.00 -0.12 -0.04 1.49 1.35 1sj5B1 ILE 107 HG13 0.01 0.04 -0.62 -0.04 1.21 0.60 1sj5B1 ILE 107 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1sj5B1 ILE 107 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 1sj5B1 ASP 108 H 0.03 0.21 0.11 -0.55 8.40 8.21 1sj5B1 ASP 108 HA 0.06 0.17 0.71 -0.75 4.63 4.81 1sj5B1 ASP 108 HB2 0.03 0.01 0.18 -0.04 2.71 2.88 1sj5B1 ASP 108 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 1sj5B1 ILE 109 H 0.06 0.67 0.22 -0.55 8.25 8.65 1sj5B1 ILE 109 HA 0.05 0.09 0.89 -0.75 4.18 4.46 1sj5B1 ILE 109 HB 0.05 0.06 0.11 -0.04 1.89 2.07 1sj5B1 ILE 109 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.45 1sj5B1 ILE 109 HG13 0.04 -0.06 -0.31 -0.04 1.21 0.84 1sj5B1 ILE 109 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 1sj5B1 ILE 109 HD13 0.03 0.01 -0.08 -0.04 0.88 0.80 1sj5B1 ASP 110 H 0.07 0.13 0.19 -0.55 8.40 8.24 1sj5B1 ASP 110 HA 0.14 0.21 0.55 -0.75 4.63 4.77 1sj5B1 ASP 110 HB2 0.10 0.04 0.11 -0.04 2.71 2.91 1sj5B1 ASP 110 HB3 0.08 -0.03 0.14 -0.04 2.70 2.85 1sj5B1 SER 111 H 0.10 0.45 0.19 -0.55 8.46 8.65 1sj5B1 SER 111 HA 0.04 0.09 0.72 -0.75 4.49 4.59 1sj5B1 SER 111 HB2 0.05 0.11 -0.21 -0.04 3.95 3.86 1sj5B1 SER 111 HB3 0.05 -0.11 -0.24 -0.04 3.93 3.59 1sj5B1 ARG 112 H 0.02 0.11 0.14 -0.55 8.46 8.17 1sj5B1 ARG 112 HA -0.04 0.27 0.72 -0.75 4.34 4.54 1sj5B1 ARG 112 HB2 0.01 -0.18 0.12 -0.04 1.90 1.82 1sj5B1 ARG 112 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.90 1sj5B1 ARG 112 HG2 -0.05 0.13 0.10 -0.04 1.67 1.81 1sj5B1 ARG 112 HG3 -0.01 0.01 0.10 -0.04 1.67 1.73 1sj5B1 ARG 112 HD2 0.00 -0.03 0.09 -0.04 3.22 3.24 1sj5B1 ARG 112 HD3 -0.01 0.08 0.06 -0.04 3.22 3.31 1sj5B1 PRO 113 HA -0.03 0.09 0.41 -0.51 4.44 4.40 1sj5B1 PRO 113 HB2 -0.08 0.07 -0.09 -0.04 2.28 2.14 1sj5B1 PRO 113 HB3 -0.06 0.07 -0.01 -0.04 2.02 1.98 1sj5B1 PRO 113 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 1sj5B1 PRO 113 HG3 0.13 0.05 -0.00 -0.04 2.03 2.16 1sj5B1 PRO 113 HD2 -0.01 0.06 0.29 -0.04 3.68 3.98 1sj5B1 PRO 113 HD3 -0.01 0.39 0.17 -0.04 3.65 4.16 1sj5B1 SER 114 H -0.01 0.16 -0.12 -0.55 8.46 7.94 1sj5B1 SER 114 HA -0.04 0.12 0.38 -0.75 4.49 4.20 1sj5B1 SER 114 HB2 0.03 -0.01 0.04 -0.04 3.95 3.98 1sj5B1 SER 114 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1sj5B1 ASP 115 H 0.03 0.08 -0.17 -0.55 8.40 7.79 1sj5B1 ASP 115 HA -0.02 0.04 0.23 -0.75 4.63 4.14 1sj5B1 ASP 115 HB2 0.07 0.05 -0.03 -0.04 2.71 2.77 1sj5B1 ASP 115 HB3 0.19 0.05 0.02 -0.04 2.70 2.92 1sj5B1 ALA 116 H -0.01 0.30 -0.53 -0.55 8.40 7.62 1sj5B1 ALA 116 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1sj5B1 ALA 116 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 1sj5B1 ILE 117 H -0.05 0.60 -0.01 -0.55 8.25 8.24 1sj5B1 ILE 117 HA -0.06 0.02 0.21 -0.75 4.18 3.60 1sj5B1 ILE 117 HB -0.08 0.10 0.14 -0.04 1.89 2.01 1sj5B1 ILE 117 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 1sj5B1 ILE 117 HG13 -0.07 -0.06 0.03 -0.04 1.21 1.07 1sj5B1 ILE 117 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1sj5B1 ILE 117 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 1sj5B1 ILE 118 H -0.12 0.56 -0.24 -0.55 8.25 7.90 1sj5B1 ILE 118 HA -0.13 0.01 0.33 -0.75 4.18 3.63 1sj5B1 ILE 118 HB -0.38 0.02 0.05 -0.04 1.89 1.54 1sj5B1 ILE 118 HG12 -0.15 -0.02 -0.11 -0.04 1.49 1.17 1sj5B1 ILE 118 HG13 -0.13 0.06 0.01 -0.04 1.21 1.11 1sj5B1 ILE 118 HG23 -0.68 -0.00 -0.25 -0.04 0.93 -0.05 1sj5B1 ILE 118 HD13 -0.13 -0.00 -0.13 -0.04 0.88 0.58 1sj5B1 LEU 119 H -0.12 0.48 -0.15 -0.55 8.37 8.03 1sj5B1 LEU 119 HA -0.04 -0.01 0.45 -0.75 4.35 3.99 1sj5B1 LEU 119 HB2 -0.00 0.16 0.11 -0.04 1.64 1.87 1sj5B1 LEU 119 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 1sj5B1 LEU 119 HG 0.05 -0.03 0.09 -0.04 1.64 1.71 1sj5B1 LEU 119 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.92 1sj5B1 LEU 119 HD23 0.11 -0.03 0.02 -0.04 0.89 0.95 1sj5B1 ALA 120 H -0.04 0.47 -0.31 -0.55 8.40 7.97 1sj5B1 ALA 120 HA -0.02 0.03 0.58 -0.75 4.34 4.18 1sj5B1 ALA 120 HB3 -0.03 0.10 -0.05 -0.04 1.41 1.38 1sj5B1 VAL 121 H -0.05 0.57 0.04 -0.55 8.24 8.25 1sj5B1 VAL 121 HA -0.03 0.03 0.35 -0.75 4.13 3.73 1sj5B1 VAL 121 HB -0.06 0.10 0.14 -0.04 2.12 2.26 1sj5B1 VAL 121 HG13 -0.04 -0.01 -0.30 -0.04 0.97 0.58 1sj5B1 VAL 121 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 1sj5B1 LYS 122 H -0.04 0.27 -0.39 -0.55 8.42 7.71 1sj5B1 LYS 122 HA -0.03 0.08 0.20 -0.75 4.32 3.82 1sj5B1 LYS 122 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1sj5B1 LYS 122 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 1sj5B1 LYS 122 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1sj5B1 LYS 122 HG3 -0.05 0.15 0.03 -0.04 1.46 1.56 1sj5B1 LYS 122 HD2 0.01 -0.09 -0.08 -0.04 1.69 1.50 1sj5B1 LYS 122 HD3 0.02 -0.04 -0.15 -0.04 1.68 1.47 1sj5B1 LYS 122 HE2 0.07 -0.17 -0.23 -0.04 2.99 2.63 1sj5B1 LYS 122 HE3 0.02 0.12 -0.06 -0.04 2.99 3.03 1sj5B1 THR 123 H -0.01 0.18 -0.44 -0.55 8.28 7.45 1sj5B1 THR 123 HA -0.00 0.10 0.58 -0.75 4.39 4.31 1sj5B1 THR 123 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 1sj5B1 THR 123 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1sj5B1 GLY 124 H -0.02 0.50 -0.04 -0.55 8.43 8.32 1sj5B1 GLY 124 HA2 -0.02 -0.01 0.28 -0.51 4.01 3.75 1sj5B1 GLY 124 HA3 -0.02 0.07 0.63 -0.51 4.01 4.19 1sj5B1 ALA 125 H -0.02 0.19 0.02 -0.55 8.40 8.05 1sj5B1 ALA 125 HA -0.01 0.20 0.51 -0.75 4.34 4.28 1sj5B1 ALA 125 HB3 0.01 0.02 -0.19 -0.04 1.41 1.21 1sj5B1 PRO 126 HA -0.21 0.04 0.30 -0.51 4.44 4.05 1sj5B1 PRO 126 HB2 -0.87 -0.00 -0.01 -0.04 2.28 1.35 1sj5B1 PRO 126 HB3 -0.17 0.03 0.12 -0.04 2.02 1.96 1sj5B1 PRO 126 HG2 0.15 -0.10 0.21 -0.04 2.03 2.25 1sj5B1 PRO 126 HG3 0.12 0.04 0.13 -0.04 2.03 2.28 1sj5B1 PRO 126 HD2 0.03 0.30 0.23 -0.04 3.68 4.20 1sj5B1 PRO 126 HD3 0.00 0.16 0.26 -0.04 3.65 4.03 1sj5B1 ILE 127 H -0.23 0.23 0.27 -0.55 8.25 7.97 1sj5B1 ILE 127 HA -0.10 0.11 0.80 -0.75 4.18 4.24 1sj5B1 ILE 127 HB -0.08 0.07 -0.02 -0.04 1.89 1.81 1sj5B1 ILE 127 HG12 -0.06 -0.04 -0.08 -0.04 1.49 1.27 1sj5B1 ILE 127 HG13 -0.07 0.16 -0.01 -0.04 1.21 1.25 1sj5B1 ILE 127 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1sj5B1 ILE 127 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 1sj5B1 PHE 128 H 0.13 0.58 0.33 -0.55 8.34 8.83 1sj5B1 PHE 128 HA 0.05 0.26 0.77 -0.75 4.62 4.94 1sj5B1 PHE 128 HB2 0.05 -0.08 -0.05 -0.04 3.15 3.03 1sj5B1 PHE 128 HB3 0.06 0.02 -0.13 -0.04 3.06 2.96 1sj5B1 PHE 128 HD2 0.04 -0.00 -0.34 -0.04 7.28 6.93 1sj5B1 PHE 128 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 1sj5B1 PHE 128 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1sj5B1 VAL 129 H 0.22 0.70 0.25 -0.55 8.24 8.86 1sj5B1 VAL 129 HA 0.11 0.06 0.74 -0.75 4.13 4.29 1sj5B1 VAL 129 HB 0.08 0.00 -0.02 -0.04 2.12 2.14 1sj5B1 VAL 129 HG13 0.08 0.03 0.01 -0.04 0.97 1.04 1sj5B1 VAL 129 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1sj5B1 SER 130 H 0.12 0.40 0.15 -0.55 8.46 8.58 1sj5B1 SER 130 HA 0.12 0.13 0.67 -0.75 4.49 4.66 1sj5B1 SER 130 HB2 0.07 0.01 0.19 -0.04 3.95 4.17 1sj5B1 SER 130 HB3 0.13 0.07 0.26 -0.04 3.93 4.34 1sj5B1 ASP 131 H 0.11 0.58 0.43 -0.55 8.40 8.98 1sj5B1 ASP 131 HA 0.07 0.03 0.42 -0.75 4.63 4.40 1sj5B1 ASP 131 HB2 0.06 0.13 0.21 -0.04 2.71 3.07 1sj5B1 ASP 131 HB3 0.05 -0.03 -0.05 -0.04 2.70 2.63 1sj5B1 ASN 132 H 0.04 0.12 -0.25 -0.55 8.53 7.90 1sj5B1 ASN 132 HA 0.02 0.05 0.34 -0.75 4.76 4.41 1sj5B1 ASN 132 HB2 0.02 0.02 0.11 -0.04 2.88 2.98 1sj5B1 ASN 132 HB3 0.06 0.01 0.10 -0.04 2.79 2.92 1sj5B1 ASN 132 HD21 -0.00 -0.00 0.01 -0.04 7.03 7.00 1sj5B1 ASN 132 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.74 1sj5B1 LEU 133 H 0.10 0.22 -0.13 -0.55 8.37 8.02 1sj5B1 LEU 133 HA 0.17 0.03 0.45 -0.75 4.35 4.25 1sj5B1 LEU 133 HB2 0.16 0.08 0.09 -0.04 1.64 1.93 1sj5B1 LEU 133 HB3 0.27 0.01 -0.10 -0.04 1.64 1.77 1sj5B1 LEU 133 HG 0.18 -0.00 -0.04 -0.04 1.64 1.74 1sj5B1 LEU 133 HD13 0.26 -0.02 -0.22 -0.04 0.93 0.92 1sj5B1 LEU 133 HD23 0.34 -0.03 -0.15 -0.04 0.89 1.02 1sj5B1 VAL 134 H 0.09 0.37 -0.11 -0.55 8.24 8.04 1sj5B1 VAL 134 HA 0.07 -0.02 0.33 -0.75 4.13 3.76 1sj5B1 VAL 134 HB 0.06 0.14 0.06 -0.04 2.12 2.34 1sj5B1 VAL 134 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 1sj5B1 VAL 134 HG23 0.07 0.02 -0.11 -0.04 0.95 0.88 1sj5B1 GLU 135 H 0.03 0.47 -0.32 -0.55 8.60 8.23 1sj5B1 GLU 135 HA 0.01 -0.02 0.22 -0.75 4.29 3.75 1sj5B1 GLU 135 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1sj5B1 GLU 135 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1sj5B1 GLU 135 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1sj5B1 GLU 135 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 1sj5B1 LYS 136 H -0.06 0.29 -0.06 -0.55 8.42 8.03 1sj5B1 LYS 136 HA -0.11 0.06 0.43 -0.75 4.32 3.94 1sj5B1 LYS 136 HB2 -0.71 0.00 0.13 -0.04 1.87 1.25 1sj5B1 LYS 136 HB3 -0.43 -0.05 0.08 -0.04 1.79 1.34 1sj5B1 HIS 137 H 0.04 0.67 0.08 -0.55 8.41 8.66 1sj5B1 HIS 137 HA 0.08 0.17 0.51 -0.75 4.63 4.63 1sj5B1 HIS 137 HB2 0.15 0.03 0.05 -0.04 3.26 3.46 1sj5B1 HIS 137 HB3 0.20 -0.04 0.08 -0.04 3.20 3.39 1sj5B1 HIS 137 HD2 0.06 -0.05 0.00 -0.04 6.97 6.94 1sj5B1 HIS 137 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1sj5B1 SER 138 H 0.10 0.29 -0.02 -0.55 8.46 8.28 1sj5B1 SER 138 HA 0.07 0.10 0.58 -0.75 4.49 4.48 1sj5B1 SER 138 HB2 0.02 -0.09 -0.10 -0.04 3.95 3.75 1sj5B1 SER 138 HB3 0.05 -0.10 0.06 -0.04 3.93 3.90 1sj5B1 ILE 139 H 0.02 0.21 0.27 -0.55 8.25 8.20 1sj5B1 ILE 139 HA 0.04 0.04 0.50 -0.75 4.18 4.00 1sj5B1 ILE 139 HB 0.07 0.25 -0.28 -0.04 1.89 1.89 1sj5B1 ILE 139 HG12 0.04 0.03 0.04 -0.04 1.49 1.56 1sj5B1 ILE 139 HG13 0.04 -0.24 0.21 -0.04 1.21 1.17 1sj5B1 ILE 139 HG23 0.03 0.04 -0.12 -0.04 0.93 0.84 1sj5B1 ILE 139 HD13 0.06 0.00 0.05 -0.04 0.88 0.96 1sj5B1 GLU 140 H 0.02 0.11 0.14 -0.55 8.60 8.33 1sj5B1 GLU 140 HA 0.01 0.17 0.73 -0.75 4.29 4.45 1sj5B1 GLU 140 HB2 0.02 -0.00 0.11 -0.04 2.09 2.17 1sj5B1 GLU 140 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1sj5B1 GLU 140 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 1sj5B1 GLU 140 HG3 0.01 -0.16 0.17 -0.04 2.34 2.33 1sj5B1 LEU 141 H 0.01 0.14 0.10 -0.55 8.37 8.08 1sj5B1 LEU 141 HA -0.00 0.23 0.67 -0.75 4.35 4.50 1sj5B1 LEU 141 HB2 0.00 0.05 0.11 -0.04 1.64 1.76 1sj5B1 LEU 141 HB3 0.00 -0.00 0.07 -0.04 1.64 1.67 1sj5B1 LEU 141 HG -0.02 0.04 -0.07 -0.04 1.64 1.55 1sj5B1 LEU 141 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1sj5B1 LEU 141 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.71