============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 -19.890 -13.473 15.265 -99.200 -91.000 TYR 11 0.840 -12.058 -9.396 5.531 -99.200 -91.000 HIS 18 0.900 -11.232 -1.296 -4.307 -99.200 -91.000 TYR 19 0.840 -20.265 -2.966 -4.470 -99.200 -91.000 PHE 61 1.000 -5.979 1.802 -7.369 -99.200 -91.000 PHE 95 1.000 3.567 0.239 6.879 -99.200 -91.000 TYR 104 0.840 6.269 4.258 17.352 -99.200 -91.000 PHE 122 1.000 -3.173 -15.309 10.360 -99.200 -91.000 TRP 133 1.040 5.758 -3.275 4.287 -99.200 -91.000 TRP6 133 1.020 6.590 -4.731 5.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjsA1 MET 1 HA 0.01 -0.10 0.18 -0.75 4.52 3.87 1xjsA1 MET 1 HB2 -0.00 0.00 -0.07 -0.04 2.15 2.04 1xjsA1 MET 1 HB3 0.01 -0.06 -0.21 -0.04 2.03 1.73 1xjsA1 MET 1 HG2 0.02 0.01 0.01 -0.04 2.63 2.62 1xjsA1 MET 1 HG3 0.01 0.03 0.01 -0.04 2.56 2.57 1xjsA1 MET 1 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 1xjsA1 SER 2 H 0.03 0.05 0.07 -0.55 8.46 8.07 1xjsA1 SER 2 HA -0.10 0.22 0.85 -0.75 4.49 4.70 1xjsA1 SER 2 HB2 0.18 -0.08 0.18 -0.04 3.95 4.18 1xjsA1 SER 2 HB3 0.08 0.02 0.06 -0.04 3.93 4.04 1xjsA1 PHE 3 H 0.16 0.12 0.14 -0.55 8.34 8.21 1xjsA1 PHE 3 HA 0.00 0.19 0.93 -0.75 4.62 4.99 1xjsA1 PHE 3 HB2 -0.00 -0.00 0.10 -0.04 3.15 3.20 1xjsA1 PHE 3 HB3 -0.00 -0.02 -0.04 -0.04 3.06 2.96 1xjsA1 PHE 3 HD2 -0.00 -0.07 -0.08 -0.04 7.28 7.09 1xjsA1 PHE 3 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1xjsA1 PHE 3 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1xjsA1 ASN 4 H 0.08 0.27 0.10 -0.55 8.53 8.43 1xjsA1 ASN 4 HA 0.07 0.15 0.59 -0.75 4.76 4.82 1xjsA1 ASN 4 HB2 0.04 0.15 -0.19 -0.04 2.88 2.84 1xjsA1 ASN 4 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 1xjsA1 ASN 4 HD21 0.03 0.07 -0.01 -0.04 7.03 7.07 1xjsA1 ASN 4 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 1xjsA1 ALA 5 H 0.04 0.30 0.08 -0.55 8.40 8.28 1xjsA1 ALA 5 HA 0.04 -0.05 0.47 -0.75 4.34 4.04 1xjsA1 ALA 5 HB3 0.02 0.05 0.08 -0.04 1.41 1.53 1xjsA1 ASN 6 H 0.04 0.09 -0.89 -0.55 8.53 7.22 1xjsA1 ASN 6 HA 0.02 0.13 0.30 -0.75 4.76 4.45 1xjsA1 ASN 6 HB2 0.03 0.01 0.03 -0.04 2.88 2.92 1xjsA1 ASN 6 HB3 0.05 -0.06 0.06 -0.04 2.79 2.79 1xjsA1 ASN 6 HD21 0.06 -0.08 -0.22 -0.04 7.03 6.75 1xjsA1 ASN 6 HD22 0.03 0.07 -0.08 -0.04 7.74 7.71 1xjsA1 LEU 7 H 0.07 -0.00 -0.02 -0.55 8.37 7.86 1xjsA1 LEU 7 HA 0.10 0.29 0.96 -0.75 4.35 4.94 1xjsA1 LEU 7 HB2 0.10 0.11 -0.08 -0.04 1.64 1.73 1xjsA1 LEU 7 HB3 0.12 -0.00 0.07 -0.04 1.64 1.78 1xjsA1 LEU 7 HG 0.22 -0.06 -0.16 -0.04 1.64 1.60 1xjsA1 LEU 7 HD13 0.09 0.01 0.13 -0.04 0.93 1.12 1xjsA1 LEU 7 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 1xjsA1 ASP 8 H 0.10 0.08 0.13 -0.55 8.40 8.15 1xjsA1 ASP 8 HA 0.28 0.11 0.30 -0.75 4.63 4.56 1xjsA1 ASP 8 HB2 0.08 0.07 0.17 -0.04 2.71 2.98 1xjsA1 ASP 8 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 1xjsA1 THR 9 H -0.01 0.10 -0.07 -0.55 8.28 7.75 1xjsA1 THR 9 HA -0.12 0.12 0.39 -0.75 4.39 4.02 1xjsA1 THR 9 HB -0.01 0.10 0.06 -0.04 4.32 4.43 1xjsA1 THR 9 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.18 1xjsA1 LEU 10 H -0.01 0.04 -0.72 -0.55 8.37 7.13 1xjsA1 LEU 10 HA -0.00 0.10 0.36 -0.75 4.35 4.05 1xjsA1 LEU 10 HB2 0.03 0.16 -0.03 -0.04 1.64 1.76 1xjsA1 LEU 10 HB3 0.08 0.04 0.14 -0.04 1.64 1.85 1xjsA1 LEU 10 HG 0.04 -0.06 -0.08 -0.04 1.64 1.51 1xjsA1 LEU 10 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 1xjsA1 LEU 10 HD23 0.02 0.03 -0.03 -0.04 0.89 0.88 1xjsA1 TYR 11 H 0.12 0.72 0.05 -0.55 8.29 8.63 1xjsA1 TYR 11 HA 0.00 0.04 0.45 -0.75 4.56 4.30 1xjsA1 TYR 11 HB2 -0.00 -0.06 0.05 -0.04 3.06 3.01 1xjsA1 TYR 11 HB3 0.00 0.05 0.11 -0.04 2.98 3.10 1xjsA1 TYR 11 HD2 -0.00 0.06 -0.21 -0.04 7.15 6.96 1xjsA1 TYR 11 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 1xjsA1 ARG 12 H -0.53 0.35 -0.40 -0.55 8.46 7.33 1xjsA1 ARG 12 HA -0.35 0.03 0.47 -0.75 4.34 3.73 1xjsA1 ARG 12 HB2 -0.43 0.27 0.17 -0.04 1.90 1.87 1xjsA1 ARG 12 HB3 -0.18 0.14 0.13 -0.04 1.80 1.86 1xjsA1 ARG 12 HG2 -0.12 -0.03 -0.03 -0.04 1.67 1.46 1xjsA1 ARG 12 HG3 -0.11 -0.01 -0.09 -0.04 1.67 1.43 1xjsA1 ARG 12 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.09 1xjsA1 ARG 12 HD3 -0.19 -0.03 0.05 -0.04 3.22 3.01 1xjsA1 GLN 13 H -0.09 0.52 -0.21 -0.55 8.47 8.14 1xjsA1 GLN 13 HA -0.01 0.03 0.47 -0.75 4.36 4.10 1xjsA1 GLN 13 HB2 -0.01 0.16 0.19 -0.04 2.15 2.45 1xjsA1 GLN 13 HB3 0.00 -0.04 0.04 -0.04 2.02 1.97 1xjsA1 GLN 13 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 1xjsA1 GLN 13 HG3 -0.03 0.22 0.13 -0.04 2.39 2.66 1xjsA1 GLN 13 HE21 -0.00 -0.00 0.00 -0.04 6.97 6.93 1xjsA1 GLN 13 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1xjsA1 VAL 14 H 0.01 0.39 -0.20 -0.55 8.24 7.90 1xjsA1 VAL 14 HA 0.04 0.04 0.34 -0.75 4.13 3.80 1xjsA1 VAL 14 HB 0.09 0.04 0.17 -0.04 2.12 2.38 1xjsA1 VAL 14 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1xjsA1 VAL 14 HG23 0.05 0.10 -0.03 -0.04 0.95 1.02 1xjsA1 ILE 15 H 0.06 0.68 -0.15 -0.55 8.25 8.29 1xjsA1 ILE 15 HA 0.09 0.09 0.49 -0.75 4.18 4.09 1xjsA1 ILE 15 HB 0.11 -0.03 0.07 -0.04 1.89 2.00 1xjsA1 ILE 15 HG12 0.08 0.02 -0.11 -0.04 1.49 1.44 1xjsA1 ILE 15 HG13 0.05 0.02 0.04 -0.04 1.21 1.28 1xjsA1 ILE 15 HG23 0.05 0.05 0.04 -0.04 0.93 1.03 1xjsA1 ILE 15 HD13 0.06 -0.02 -0.02 -0.04 0.88 0.85 1xjsA1 MET 16 H 0.04 0.45 -0.19 -0.55 8.47 8.23 1xjsA1 MET 16 HA 0.11 0.06 0.47 -0.75 4.52 4.40 1xjsA1 MET 16 HB2 0.02 0.05 0.20 -0.04 2.15 2.38 1xjsA1 MET 16 HB3 0.05 -0.03 -0.00 -0.04 2.03 2.00 1xjsA1 MET 16 HG2 0.01 -0.04 0.03 -0.04 2.63 2.58 1xjsA1 MET 16 HG3 -0.02 0.15 0.08 -0.04 2.56 2.73 1xjsA1 MET 16 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.98 1xjsA1 ASP 17 H 0.07 0.66 -0.12 -0.55 8.40 8.47 1xjsA1 ASP 17 HA 0.06 0.03 0.48 -0.75 4.63 4.44 1xjsA1 ASP 17 HB2 0.04 0.07 0.13 -0.04 2.71 2.92 1xjsA1 ASP 17 HB3 0.07 0.08 0.06 -0.04 2.70 2.86 1xjsA1 HIS 18 H 0.18 0.25 -0.45 -0.55 8.41 7.84 1xjsA1 HIS 18 HA 0.04 0.10 0.43 -0.75 4.63 4.45 1xjsA1 HIS 18 HB2 0.04 0.08 0.17 -0.04 3.26 3.50 1xjsA1 HIS 18 HB3 0.08 0.09 0.06 -0.04 3.20 3.39 1xjsA1 HIS 18 HD2 0.10 -0.02 -0.16 -0.04 6.97 6.84 1xjsA1 HIS 18 HE1 0.10 -0.04 0.19 -0.04 7.75 7.95 1xjsA1 TYR 19 H 0.23 0.20 -0.59 -0.55 8.29 7.57 1xjsA1 TYR 19 HA 0.05 0.09 0.60 -0.75 4.56 4.55 1xjsA1 TYR 19 HB2 0.07 0.01 0.06 -0.04 3.06 3.16 1xjsA1 TYR 19 HB3 0.04 0.10 0.13 -0.04 2.98 3.20 1xjsA1 TYR 19 HD2 0.04 0.01 -0.05 -0.04 7.15 7.11 1xjsA1 TYR 19 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 1xjsA1 LYS 20 H 0.08 0.38 -0.12 -0.55 8.42 8.21 1xjsA1 LYS 20 HA -0.10 0.02 0.54 -0.75 4.32 4.02 1xjsA1 LYS 20 HB2 0.02 0.10 0.17 -0.04 1.87 2.11 1xjsA1 LYS 20 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1xjsA1 LYS 20 HG2 0.08 0.06 0.04 -0.04 1.46 1.60 1xjsA1 LYS 20 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 1xjsA1 LYS 20 HD2 0.00 -0.02 0.06 -0.04 1.69 1.68 1xjsA1 LYS 20 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 1xjsA1 LYS 20 HE2 0.04 -0.03 -0.00 -0.04 2.99 2.95 1xjsA1 LYS 20 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1xjsA1 ASN 21 H -0.07 0.18 -0.70 -0.55 8.53 7.39 1xjsA1 ASN 21 HA -0.09 0.16 0.70 -0.75 4.76 4.78 1xjsA1 ASN 21 HB2 -0.06 0.06 0.12 -0.04 2.88 2.95 1xjsA1 ASN 21 HB3 -0.06 -0.05 0.11 -0.04 2.79 2.74 1xjsA1 ASN 21 HD21 -0.02 0.04 -0.19 -0.04 7.03 6.82 1xjsA1 ASN 21 HD22 -0.02 -0.06 -0.09 -0.04 7.74 7.53 1xjsA1 PRO 22 HA -0.10 0.20 0.35 -0.51 4.44 4.38 1xjsA1 PRO 22 HB2 -0.07 -0.06 0.26 -0.04 2.28 2.37 1xjsA1 PRO 22 HB3 -0.10 -0.02 0.13 -0.04 2.02 2.00 1xjsA1 PRO 22 HG2 -0.17 -0.07 0.06 -0.04 2.03 1.81 1xjsA1 PRO 22 HG3 -0.38 0.34 0.07 -0.04 2.03 2.01 1xjsA1 PRO 22 HD2 -0.11 0.01 -0.01 -0.04 3.68 3.54 1xjsA1 PRO 22 HD3 -0.16 0.26 -0.45 -0.04 3.65 3.26 1xjsA1 ARG 23 H -0.19 0.75 0.44 -0.55 8.46 8.91 1xjsA1 ARG 23 HA -0.01 0.11 0.82 -0.75 4.34 4.51 1xjsA1 ARG 23 HB2 -0.01 0.04 0.02 -0.04 1.90 1.91 1xjsA1 ARG 23 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.66 1xjsA1 ARG 23 HG2 -0.03 0.03 0.04 -0.04 1.67 1.66 1xjsA1 ARG 23 HG3 -0.04 0.01 -0.45 -0.04 1.67 1.14 1xjsA1 ARG 23 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 1xjsA1 ARG 23 HD3 -0.03 -0.03 -0.04 -0.04 3.22 3.07 1xjsA1 ASN 24 H 0.05 0.36 0.18 -0.55 8.53 8.57 1xjsA1 ASN 24 HA 0.39 0.03 0.57 -0.75 4.76 5.00 1xjsA1 ASN 24 HB2 0.59 0.17 -0.11 -0.04 2.88 3.49 1xjsA1 ASN 24 HB3 0.26 -0.02 -0.05 -0.04 2.79 2.94 1xjsA1 ASN 24 HD21 0.16 -0.05 -0.01 -0.04 7.03 7.09 1xjsA1 ASN 24 HD22 0.10 0.12 0.13 -0.04 7.74 8.05 1xjsA1 LYS 25 H 0.19 0.36 0.36 -0.55 8.42 8.77 1xjsA1 LYS 25 HA 0.05 -0.22 0.74 -0.75 4.32 4.14 1xjsA1 LYS 25 HB2 0.07 0.02 -0.13 -0.04 1.87 1.79 1xjsA1 LYS 25 HB3 0.04 0.25 0.26 -0.04 1.79 2.30 1xjsA1 LYS 25 HG2 0.01 0.00 -0.11 -0.04 1.46 1.32 1xjsA1 LYS 25 HG3 0.03 -0.08 -0.05 -0.04 1.46 1.33 1xjsA1 LYS 25 HD2 0.04 0.00 -0.06 -0.04 1.69 1.62 1xjsA1 LYS 25 HD3 0.03 0.04 -0.00 -0.04 1.68 1.70 1xjsA1 LYS 25 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1xjsA1 LYS 25 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1xjsA1 GLY 26 H -0.07 0.17 -0.35 -0.55 8.43 7.64 1xjsA1 GLY 26 HA2 -0.06 0.17 0.45 -0.51 4.01 4.06 1xjsA1 GLY 26 HA3 -0.14 0.05 0.18 -0.51 4.01 3.59 1xjsA1 VAL 27 H -0.05 0.27 0.05 -0.55 8.24 7.95 1xjsA1 VAL 27 HA -0.03 0.18 0.89 -0.75 4.13 4.41 1xjsA1 VAL 27 HB -0.02 0.01 0.05 -0.04 2.12 2.12 1xjsA1 VAL 27 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 1xjsA1 VAL 27 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 1xjsA1 LEU 28 H -0.02 0.23 0.07 -0.55 8.37 8.10 1xjsA1 LEU 28 HA -0.02 0.19 0.88 -0.75 4.35 4.65 1xjsA1 LEU 28 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.42 1xjsA1 LEU 28 HB3 -0.02 0.07 -0.05 -0.04 1.64 1.60 1xjsA1 LEU 28 HG -0.02 0.04 -0.09 -0.04 1.64 1.52 1xjsA1 LEU 28 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.65 1xjsA1 LEU 28 HD23 -0.01 0.01 -0.39 -0.04 0.89 0.46 1xjsA1 ASN 29 H -0.01 0.23 -0.04 -0.55 8.53 8.16 1xjsA1 ASN 29 HA -0.00 0.08 0.58 -0.75 4.76 4.67 1xjsA1 ASN 29 HB2 -0.01 0.01 0.12 -0.04 2.88 2.96 1xjsA1 ASN 29 HB3 -0.00 0.06 -0.04 -0.04 2.79 2.76 1xjsA1 ASN 29 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 1xjsA1 ASN 29 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.57 1xjsA1 ASP 30 H -0.00 0.18 -0.05 -0.55 8.40 7.98 1xjsA1 ASP 30 HA -0.00 0.14 0.55 -0.75 4.63 4.57 1xjsA1 ASP 30 HB2 -0.00 0.07 -0.27 -0.04 2.71 2.47 1xjsA1 ASP 30 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.60 1xjsA1 SER 31 H 0.00 0.24 0.17 -0.55 8.46 8.32 1xjsA1 SER 31 HA 0.00 0.25 0.98 -0.75 4.49 4.97 1xjsA1 SER 31 HB2 0.00 0.04 0.12 -0.04 3.95 4.08 1xjsA1 SER 31 HB3 0.00 0.07 0.06 -0.04 3.93 4.03 1xjsA1 ILE 32 H 0.01 0.24 0.26 -0.55 8.25 8.21 1xjsA1 ILE 32 HA 0.00 0.22 1.04 -0.75 4.18 4.69 1xjsA1 ILE 32 HB 0.01 0.12 0.07 -0.04 1.89 2.04 1xjsA1 ILE 32 HG12 0.01 -0.10 0.08 -0.04 1.49 1.43 1xjsA1 ILE 32 HG13 0.01 -0.20 0.21 -0.04 1.21 1.19 1xjsA1 ILE 32 HG23 0.00 0.02 -0.02 -0.04 0.93 0.89 1xjsA1 ILE 32 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1xjsA1 VAL 33 H 0.00 0.26 0.15 -0.55 8.24 8.11 1xjsA1 VAL 33 HA 0.01 0.21 1.03 -0.75 4.13 4.62 1xjsA1 VAL 33 HB 0.00 0.02 0.15 -0.04 2.12 2.25 1xjsA1 VAL 33 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 1xjsA1 VAL 33 HG23 0.00 0.01 -0.22 -0.04 0.95 0.71 1xjsA1 VAL 34 H 0.01 0.79 0.22 -0.55 8.24 8.72 1xjsA1 VAL 34 HA 0.00 0.15 0.98 -0.75 4.13 4.51 1xjsA1 VAL 34 HB 0.01 -0.00 0.15 -0.04 2.12 2.23 1xjsA1 VAL 34 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1xjsA1 VAL 34 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 1xjsA1 ASP 35 H 0.01 0.21 0.16 -0.55 8.40 8.22 1xjsA1 ASP 35 HA 0.02 0.38 1.32 -0.75 4.63 5.59 1xjsA1 ASP 35 HB2 0.02 -0.02 -0.14 -0.04 2.71 2.53 1xjsA1 ASP 35 HB3 0.02 -0.09 0.00 -0.04 2.70 2.59 1xjsA1 MET 36 H 0.02 0.50 0.22 -0.55 8.47 8.66 1xjsA1 MET 36 HA 0.00 0.14 0.90 -0.75 4.52 4.81 1xjsA1 MET 36 HB2 0.00 0.07 -0.17 -0.04 2.15 2.02 1xjsA1 MET 36 HB3 0.01 -0.05 0.07 -0.04 2.03 2.03 1xjsA1 MET 36 HG2 0.00 0.07 0.00 -0.04 2.63 2.67 1xjsA1 MET 36 HG3 0.01 -0.06 -0.27 -0.04 2.56 2.21 1xjsA1 MET 36 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 1xjsA1 ASN 37 H 0.00 0.21 0.16 -0.55 8.53 8.36 1xjsA1 ASN 37 HA 0.01 0.23 0.94 -0.75 4.76 5.19 1xjsA1 ASN 37 HB2 0.00 -0.00 0.06 -0.04 2.88 2.90 1xjsA1 ASN 37 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 1xjsA1 ASN 37 HD21 0.01 0.01 -0.08 -0.04 7.03 6.92 1xjsA1 ASN 37 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 1xjsA1 ASN 38 H 0.01 0.85 0.13 -0.55 8.53 8.97 1xjsA1 ASN 38 HA 0.01 0.28 0.82 -0.75 4.76 5.11 1xjsA1 ASN 38 HB2 0.01 0.17 -0.01 -0.04 2.88 3.01 1xjsA1 ASN 38 HB3 0.01 -0.19 0.26 -0.04 2.79 2.84 1xjsA1 ASN 38 HD21 0.02 0.13 -0.56 -0.04 7.03 6.58 1xjsA1 ASN 38 HD22 0.02 -0.00 -0.17 -0.04 7.74 7.55 1xjsA1 PRO 39 HA 0.00 0.11 0.24 -0.51 4.44 4.28 1xjsA1 PRO 39 HB2 0.00 0.06 -0.05 -0.04 2.28 2.24 1xjsA1 PRO 39 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1xjsA1 PRO 39 HG2 0.00 0.08 0.00 -0.04 2.03 2.07 1xjsA1 PRO 39 HG3 0.00 0.04 -0.03 -0.04 2.03 2.00 1xjsA1 PRO 39 HD2 0.00 0.11 0.07 -0.04 3.68 3.83 1xjsA1 PRO 39 HD3 0.00 0.29 -0.41 -0.04 3.65 3.49 1xjsA1 THR 40 H 0.00 -0.04 -0.66 -0.55 8.28 7.04 1xjsA1 THR 40 HA 0.00 0.21 0.76 -0.75 4.39 4.61 1xjsA1 THR 40 HB 0.01 -0.08 0.05 -0.04 4.32 4.25 1xjsA1 THR 40 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 1xjsA1 CYS 41 H 0.00 0.07 0.02 -0.55 8.50 8.05 1xjsA1 CYS 41 HA -0.00 0.23 0.63 -0.75 4.58 4.68 1xjsA1 CYS 41 HB2 0.00 0.03 0.04 -0.04 2.97 3.01 1xjsA1 CYS 41 HB3 0.00 -0.10 0.12 -0.04 2.97 2.95 1xjsA1 GLY 42 H 0.00 0.76 0.25 -0.55 8.43 8.90 1xjsA1 GLY 42 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1xjsA1 GLY 42 HA3 0.00 0.20 0.64 -0.51 4.01 4.33 1xjsA1 ASP 43 H 0.01 -0.03 -0.01 -0.55 8.40 7.82 1xjsA1 ASP 43 HA 0.01 0.29 0.69 -0.75 4.63 4.86 1xjsA1 ASP 43 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 1xjsA1 ASP 43 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1xjsA1 ARG 44 H 0.02 0.82 0.34 -0.55 8.46 9.08 1xjsA1 ARG 44 HA 0.02 0.15 0.69 -0.75 4.34 4.44 1xjsA1 ARG 44 HB2 0.01 0.07 -0.15 -0.04 1.90 1.79 1xjsA1 ARG 44 HB3 0.02 -0.02 0.10 -0.04 1.80 1.85 1xjsA1 ARG 44 HG2 0.02 0.01 -0.31 -0.04 1.67 1.35 1xjsA1 ARG 44 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.51 1xjsA1 ARG 44 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.12 1xjsA1 ARG 44 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 1xjsA1 ILE 45 H 0.02 0.70 0.23 -0.55 8.25 8.65 1xjsA1 ILE 45 HA 0.06 0.40 1.12 -0.75 4.18 5.00 1xjsA1 ILE 45 HB 0.03 0.02 0.12 -0.04 1.89 2.02 1xjsA1 ILE 45 HG12 0.04 -0.04 -0.12 -0.04 1.49 1.34 1xjsA1 ILE 45 HG13 0.03 -0.07 -0.31 -0.04 1.21 0.81 1xjsA1 ILE 45 HG23 0.07 -0.01 -0.29 -0.04 0.93 0.67 1xjsA1 ILE 45 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.60 1xjsA1 ARG 46 H 0.05 0.72 0.16 -0.55 8.46 8.84 1xjsA1 ARG 46 HA 0.03 0.09 0.96 -0.75 4.34 4.66 1xjsA1 ARG 46 HB2 0.02 -0.04 0.24 -0.04 1.90 2.08 1xjsA1 ARG 46 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 1xjsA1 ARG 46 HG2 0.02 -0.05 -0.14 -0.04 1.67 1.46 1xjsA1 ARG 46 HG3 0.02 0.09 -0.02 -0.04 1.67 1.73 1xjsA1 ARG 46 HD2 0.01 0.01 -0.08 -0.04 3.22 3.13 1xjsA1 ARG 46 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 1xjsA1 LEU 47 H 0.04 0.75 0.22 -0.55 8.37 8.83 1xjsA1 LEU 47 HA 0.09 0.14 0.84 -0.75 4.35 4.67 1xjsA1 LEU 47 HB2 0.06 -0.08 -0.03 -0.04 1.64 1.56 1xjsA1 LEU 47 HB3 0.04 0.21 0.29 -0.04 1.64 2.13 1xjsA1 LEU 47 HG 0.05 -0.04 -0.19 -0.04 1.64 1.41 1xjsA1 LEU 47 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 1xjsA1 LEU 47 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 1xjsA1 THR 48 H 0.03 0.77 0.32 -0.55 8.28 8.86 1xjsA1 THR 48 HA 0.01 0.34 1.26 -0.75 4.39 5.24 1xjsA1 THR 48 HB -0.00 0.51 0.20 -0.04 4.32 4.98 1xjsA1 THR 48 HG23 0.00 -0.03 -0.17 -0.04 1.22 0.99 1xjsA1 MET 49 H 0.02 0.57 0.33 -0.55 8.47 8.84 1xjsA1 MET 49 HA 0.02 0.13 0.97 -0.75 4.52 4.89 1xjsA1 MET 49 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 1xjsA1 MET 49 HB3 0.02 0.04 0.08 -0.04 2.03 2.14 1xjsA1 MET 49 HG2 0.05 -0.01 -0.04 -0.04 2.63 2.59 1xjsA1 MET 49 HG3 0.04 -0.05 -0.21 -0.04 2.56 2.31 1xjsA1 MET 49 HE3 0.05 0.00 -0.09 -0.04 2.10 2.02 1xjsA1 LYS 50 H 0.01 0.78 0.20 -0.55 8.42 8.86 1xjsA1 LYS 50 HA 0.01 0.08 0.89 -0.75 4.32 4.54 1xjsA1 LYS 50 HB2 -0.00 0.07 -0.13 -0.04 1.87 1.76 1xjsA1 LYS 50 HB3 0.00 -0.05 0.13 -0.04 1.79 1.84 1xjsA1 LYS 50 HG2 0.00 -0.08 -0.23 -0.04 1.46 1.11 1xjsA1 LYS 50 HG3 0.00 0.03 -0.09 -0.04 1.46 1.36 1xjsA1 LYS 50 HD2 -0.00 0.04 -0.09 -0.04 1.69 1.59 1xjsA1 LYS 50 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1xjsA1 LYS 50 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1xjsA1 LYS 50 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 1xjsA1 LEU 51 H 0.01 0.21 0.03 -0.55 8.37 8.07 1xjsA1 LEU 51 HA 0.01 -0.03 0.97 -0.75 4.35 4.55 1xjsA1 LEU 51 HB2 0.01 0.16 0.07 -0.04 1.64 1.84 1xjsA1 LEU 51 HB3 0.01 0.02 0.12 -0.04 1.64 1.75 1xjsA1 LEU 51 HG 0.01 -0.10 0.18 -0.04 1.64 1.68 1xjsA1 LEU 51 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1xjsA1 LEU 51 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1xjsA1 ASP 52 H 0.01 0.18 -0.13 -0.55 8.40 7.91 1xjsA1 ASP 52 HA 0.00 0.24 0.80 -0.75 4.63 4.92 1xjsA1 ASP 52 HB2 0.00 -0.01 -0.10 -0.04 2.71 2.56 1xjsA1 ASP 52 HB3 0.00 0.01 0.15 -0.04 2.70 2.83 1xjsA1 GLY 53 H 0.01 0.38 -0.21 -0.55 8.43 8.06 1xjsA1 GLY 53 HA2 0.00 0.08 0.28 -0.51 4.01 3.86 1xjsA1 GLY 53 HA3 0.01 0.12 0.88 -0.51 4.01 4.50 1xjsA1 ASP 54 H 0.01 0.17 0.07 -0.55 8.40 8.09 1xjsA1 ASP 54 HA 0.01 0.23 0.68 -0.75 4.63 4.79 1xjsA1 ASP 54 HB2 0.01 0.08 -0.12 -0.04 2.71 2.63 1xjsA1 ASP 54 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 1xjsA1 ILE 55 H 0.01 0.05 -0.08 -0.55 8.25 7.68 1xjsA1 ILE 55 HA 0.01 -0.02 0.98 -0.75 4.18 4.40 1xjsA1 ILE 55 HB 0.01 0.20 0.17 -0.04 1.89 2.23 1xjsA1 ILE 55 HG12 0.01 0.14 -0.08 -0.04 1.49 1.52 1xjsA1 ILE 55 HG13 0.01 -0.32 -0.06 -0.04 1.21 0.80 1xjsA1 ILE 55 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1xjsA1 ILE 55 HD13 0.01 0.06 -0.40 -0.04 0.88 0.51 1xjsA1 VAL 56 H 0.01 0.61 0.19 -0.55 8.24 8.51 1xjsA1 VAL 56 HA 0.01 -0.01 0.72 -0.75 4.13 4.10 1xjsA1 VAL 56 HB 0.02 0.25 0.06 -0.04 2.12 2.41 1xjsA1 VAL 56 HG13 0.03 -0.04 -0.32 -0.04 0.97 0.59 1xjsA1 VAL 56 HG23 0.02 -0.04 -0.32 -0.04 0.95 0.56 1xjsA1 GLU 57 H 0.01 0.45 0.38 -0.55 8.60 8.90 1xjsA1 GLU 57 HA 0.01 0.16 0.77 -0.75 4.29 4.48 1xjsA1 GLU 57 HB2 0.01 0.20 0.27 -0.04 2.09 2.52 1xjsA1 GLU 57 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1xjsA1 GLU 57 HG2 0.01 -0.22 -0.01 -0.04 2.34 2.08 1xjsA1 GLU 57 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 1xjsA1 ASP 58 H 0.01 0.25 0.31 -0.55 8.40 8.42 1xjsA1 ASP 58 HA 0.02 0.28 0.68 -0.75 4.63 4.85 1xjsA1 ASP 58 HB2 0.00 0.03 -0.26 -0.04 2.71 2.44 1xjsA1 ASP 58 HB3 -0.00 -0.06 -0.07 -0.04 2.70 2.52 1xjsA1 ALA 59 H 0.01 0.30 0.12 -0.55 8.40 8.28 1xjsA1 ALA 59 HA 0.03 0.13 0.70 -0.75 4.34 4.45 1xjsA1 ALA 59 HB3 0.11 0.03 -0.17 -0.04 1.41 1.35 1xjsA1 LYS 60 H -0.00 0.71 0.20 -0.55 8.42 8.78 1xjsA1 LYS 60 HA -0.38 0.19 0.97 -0.75 4.32 4.34 1xjsA1 LYS 60 HB2 -0.07 -0.10 0.01 -0.04 1.87 1.67 1xjsA1 LYS 60 HB3 -0.15 -0.07 -0.60 -0.04 1.79 0.93 1xjsA1 LYS 60 HG2 -0.08 -0.03 -0.34 -0.04 1.46 0.97 1xjsA1 LYS 60 HG3 -0.09 -0.00 -0.31 -0.04 1.46 1.01 1xjsA1 LYS 60 HD2 -0.26 -0.04 -0.10 -0.04 1.69 1.25 1xjsA1 LYS 60 HD3 -0.25 0.27 0.01 -0.04 1.68 1.67 1xjsA1 LYS 60 HE2 -0.10 -0.01 -0.09 -0.04 2.99 2.75 1xjsA1 LYS 60 HE3 -0.12 0.05 -0.06 -0.04 2.99 2.82 1xjsA1 PHE 61 H -1.06 0.22 0.04 -0.55 8.34 6.99 1xjsA1 PHE 61 HA 0.02 0.36 0.92 -0.75 4.62 5.16 1xjsA1 PHE 61 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.09 1xjsA1 PHE 61 HB3 0.03 0.03 -0.13 -0.04 3.06 2.95 1xjsA1 PHE 61 HD2 0.06 -0.10 0.02 -0.04 7.28 7.22 1xjsA1 PHE 61 HE2 0.08 0.17 0.06 -0.04 7.38 7.65 1xjsA1 PHE 61 HZ 0.03 0.10 0.03 -0.04 7.32 7.44 1xjsA1 GLU 62 H 0.06 0.91 0.32 -0.55 8.60 9.35 1xjsA1 GLU 62 HA 0.05 -0.08 1.07 -0.75 4.29 4.58 1xjsA1 GLU 62 HB2 0.01 0.14 0.05 -0.04 2.09 2.24 1xjsA1 GLU 62 HB3 0.03 -0.08 0.31 -0.04 1.99 2.20 1xjsA1 GLU 62 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1xjsA1 GLU 62 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 1xjsA1 GLY 63 H 0.18 0.32 0.06 -0.55 8.43 8.44 1xjsA1 GLY 63 HA2 0.07 0.25 1.05 -0.51 4.01 4.87 1xjsA1 GLY 63 HA3 0.10 -0.02 0.30 -0.51 4.01 3.88 1xjsA1 GLU 64 H 0.04 0.86 0.39 -0.55 8.60 9.34 1xjsA1 GLU 64 HA 0.03 0.20 0.91 -0.75 4.29 4.68 1xjsA1 GLU 64 HB2 0.03 0.01 -0.06 -0.04 2.09 2.03 1xjsA1 GLU 64 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1xjsA1 GLU 64 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 1xjsA1 GLU 64 HG3 0.02 0.06 -0.02 -0.04 2.34 2.35 1xjsA1 GLY 65 H 0.01 0.29 0.12 -0.55 8.43 8.31 1xjsA1 GLY 65 HA2 0.00 0.18 0.06 -0.51 4.01 3.74 1xjsA1 GLY 65 HA3 0.00 -0.05 0.83 -0.51 4.01 4.28 1xjsA1 CYS 66 H -0.01 0.01 0.08 -0.55 8.50 8.03 1xjsA1 CYS 66 HA -0.02 0.36 0.85 -0.75 4.58 5.01 1xjsA1 CYS 66 HB2 -0.05 -0.17 0.18 -0.04 2.97 2.89 1xjsA1 CYS 66 HB3 -0.03 0.18 0.06 -0.04 2.97 3.15 1xjsA1 SER 67 H -0.05 0.19 0.14 -0.55 8.46 8.19 1xjsA1 SER 67 HA -0.02 0.18 0.15 -0.75 4.49 4.05 1xjsA1 SER 67 HB2 -0.11 -0.04 0.07 -0.04 3.95 3.82 1xjsA1 SER 67 HB3 0.05 0.09 0.03 -0.04 3.93 4.06 1xjsA1 ILE 68 H -0.08 0.03 -0.17 -0.55 8.25 7.48 1xjsA1 ILE 68 HA -0.02 0.17 0.33 -0.75 4.18 3.90 1xjsA1 ILE 68 HB -0.03 0.05 -0.04 -0.04 1.89 1.83 1xjsA1 ILE 68 HG12 -0.07 0.07 0.01 -0.04 1.49 1.46 1xjsA1 ILE 68 HG13 -0.07 -0.15 0.06 -0.04 1.21 1.01 1xjsA1 ILE 68 HG23 -0.15 0.02 -0.02 -0.04 0.93 0.74 1xjsA1 ILE 68 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 1xjsA1 SER 69 H -0.03 0.06 -0.20 -0.55 8.46 7.74 1xjsA1 SER 69 HA -0.01 0.10 0.18 -0.75 4.49 4.01 1xjsA1 SER 69 HB2 -0.00 0.09 -0.07 -0.04 3.95 3.93 1xjsA1 SER 69 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 1xjsA1 MET 70 H -0.04 0.30 -0.21 -0.55 8.47 7.97 1xjsA1 MET 70 HA -0.03 0.02 0.28 -0.75 4.52 4.03 1xjsA1 MET 70 HB2 -0.02 0.14 -0.01 -0.04 2.15 2.22 1xjsA1 MET 70 HB3 -0.01 -0.08 -0.34 -0.04 2.03 1.56 1xjsA1 MET 70 HG2 -0.03 0.01 -0.20 -0.04 2.63 2.36 1xjsA1 MET 70 HG3 -0.07 0.03 -0.14 -0.04 2.56 2.33 1xjsA1 MET 70 HE3 -0.05 0.02 -0.07 -0.04 2.10 1.95 1xjsA1 ALA 71 H -0.11 0.09 -0.70 -0.55 8.40 7.14 1xjsA1 ALA 71 HA -0.38 0.19 0.55 -0.75 4.34 3.94 1xjsA1 ALA 71 HB3 -0.09 0.04 0.01 -0.04 1.41 1.33 1xjsA1 SER 72 H -0.06 0.75 0.11 -0.55 8.46 8.71 1xjsA1 SER 72 HA -0.03 0.00 0.35 -0.75 4.49 4.06 1xjsA1 SER 72 HB2 -0.01 -0.04 -0.00 -0.04 3.95 3.85 1xjsA1 SER 72 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 1xjsA1 ALA 73 H -0.07 0.47 -0.14 -0.55 8.40 8.11 1xjsA1 ALA 73 HA -0.07 0.03 0.35 -0.75 4.34 3.90 1xjsA1 ALA 73 HB3 -0.05 0.03 0.01 -0.04 1.41 1.37 1xjsA1 SER 74 H -0.26 0.28 -0.42 -0.55 8.46 7.52 1xjsA1 SER 74 HA -1.37 -0.01 0.35 -0.75 4.49 2.71 1xjsA1 SER 74 HB2 -0.07 0.15 0.21 -0.04 3.95 4.20 1xjsA1 SER 74 HB3 -0.26 0.03 0.14 -0.04 3.93 3.80 1xjsA1 MET 75 H -0.13 0.35 -0.40 -0.55 8.47 7.75 1xjsA1 MET 75 HA -0.04 0.12 0.40 -0.75 4.52 4.25 1xjsA1 MET 75 HB2 -0.01 0.10 0.07 -0.04 2.15 2.28 1xjsA1 MET 75 HB3 -0.03 0.02 0.17 -0.04 2.03 2.16 1xjsA1 MET 75 HG2 -0.00 -0.07 -0.16 -0.04 2.63 2.36 1xjsA1 MET 75 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 1xjsA1 MET 75 HE3 0.01 -0.02 -0.06 -0.04 2.10 2.00 1xjsA1 MET 76 H -0.07 0.69 0.05 -0.55 8.47 8.59 1xjsA1 MET 76 HA -0.02 0.03 0.46 -0.75 4.52 4.23 1xjsA1 MET 76 HB2 -0.05 0.11 0.10 -0.04 2.15 2.27 1xjsA1 MET 76 HB3 -0.05 -0.01 0.01 -0.04 2.03 1.94 1xjsA1 MET 76 HG2 -0.02 0.05 0.03 -0.04 2.63 2.64 1xjsA1 MET 76 HG3 -0.05 -0.00 -0.06 -0.04 2.56 2.41 1xjsA1 MET 76 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.01 1xjsA1 THR 77 H -0.10 0.64 -0.18 -0.55 8.28 8.09 1xjsA1 THR 77 HA 0.02 0.03 0.47 -0.75 4.39 4.16 1xjsA1 THR 77 HB 0.16 -0.06 -0.05 -0.04 4.32 4.33 1xjsA1 THR 77 HG23 0.05 0.00 -0.06 -0.04 1.22 1.17 1xjsA1 GLN 78 H -0.03 0.26 -0.58 -0.55 8.47 7.57 1xjsA1 GLN 78 HA 0.07 0.08 0.49 -0.75 4.36 4.25 1xjsA1 GLN 78 HB2 0.01 0.19 0.17 -0.04 2.15 2.49 1xjsA1 GLN 78 HB3 0.00 0.13 0.17 -0.04 2.02 2.28 1xjsA1 GLN 78 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 1xjsA1 GLN 78 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 1xjsA1 GLN 78 HE21 0.03 -0.01 -0.26 -0.04 6.97 6.69 1xjsA1 GLN 78 HE22 0.02 -0.04 -0.16 -0.04 7.69 7.46 1xjsA1 ALA 79 H 0.01 0.29 -0.23 -0.55 8.40 7.92 1xjsA1 ALA 79 HA 0.02 0.10 0.45 -0.75 4.34 4.15 1xjsA1 ALA 79 HB3 0.01 0.02 0.08 -0.04 1.41 1.49 1xjsA1 ILE 80 H 0.02 0.27 -0.38 -0.55 8.25 7.60 1xjsA1 ILE 80 HA 0.02 0.02 0.38 -0.75 4.18 3.85 1xjsA1 ILE 80 HB 0.03 0.02 0.13 -0.04 1.89 2.02 1xjsA1 ILE 80 HG12 0.00 0.22 0.02 -0.04 1.49 1.69 1xjsA1 ILE 80 HG13 0.00 -0.02 -0.06 -0.04 1.21 1.09 1xjsA1 ILE 80 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1xjsA1 ILE 80 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 1xjsA1 LYS 81 H 0.04 0.61 -0.25 -0.55 8.42 8.26 1xjsA1 LYS 81 HA 0.04 -0.06 0.14 -0.75 4.32 3.69 1xjsA1 LYS 81 HB2 0.08 -0.05 0.04 -0.04 1.87 1.90 1xjsA1 LYS 81 HB3 0.06 0.13 0.09 -0.04 1.79 2.03 1xjsA1 LYS 81 HG2 0.03 0.04 -0.10 -0.04 1.46 1.39 1xjsA1 LYS 81 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 1xjsA1 LYS 81 HD2 0.06 -0.11 0.07 -0.04 1.69 1.66 1xjsA1 LYS 81 HD3 0.07 0.02 0.02 -0.04 1.68 1.75 1xjsA1 LYS 81 HE2 0.03 -0.04 0.04 -0.04 2.99 2.97 1xjsA1 LYS 81 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1xjsA1 GLY 82 H 0.03 0.13 -1.11 -0.55 8.43 6.93 1xjsA1 GLY 82 HA2 0.02 0.20 0.84 -0.51 4.01 4.55 1xjsA1 GLY 82 HA3 0.02 -0.05 0.29 -0.51 4.01 3.76 1xjsA1 LYS 83 H 0.02 0.46 -0.25 -0.55 8.42 8.09 1xjsA1 LYS 83 HA 0.02 0.13 0.90 -0.75 4.32 4.62 1xjsA1 LYS 83 HB2 0.02 0.19 0.11 -0.04 1.87 2.15 1xjsA1 LYS 83 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1xjsA1 LYS 83 HG2 0.02 -0.04 -0.14 -0.04 1.46 1.25 1xjsA1 LYS 83 HG3 0.02 -0.20 0.05 -0.04 1.46 1.29 1xjsA1 LYS 83 HD2 0.02 0.19 -0.10 -0.04 1.69 1.75 1xjsA1 LYS 83 HD3 0.02 0.34 -0.11 -0.04 1.68 1.88 1xjsA1 LYS 83 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.86 1xjsA1 LYS 83 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.88 1xjsA1 ASP 84 H 0.02 0.01 0.15 -0.55 8.40 8.04 1xjsA1 ASP 84 HA 0.01 0.11 1.00 -0.75 4.63 5.00 1xjsA1 ASP 84 HB2 0.01 -0.32 0.16 -0.04 2.71 2.52 1xjsA1 ASP 84 HB3 0.01 0.24 0.31 -0.04 2.70 3.23 1xjsA1 ILE 85 H 0.01 0.49 0.30 -0.55 8.25 8.51 1xjsA1 ILE 85 HA 0.01 0.23 0.72 -0.75 4.18 4.39 1xjsA1 ILE 85 HB 0.01 0.00 0.13 -0.04 1.89 1.99 1xjsA1 ILE 85 HG12 0.01 0.02 -0.43 -0.04 1.49 1.05 1xjsA1 ILE 85 HG13 0.01 0.05 -0.10 -0.04 1.21 1.13 1xjsA1 ILE 85 HG23 0.01 0.03 -0.06 -0.04 0.93 0.87 1xjsA1 ILE 85 HD13 0.01 0.04 -0.33 -0.04 0.88 0.55 1xjsA1 GLU 86 H 0.01 0.14 0.14 -0.55 8.60 8.35 1xjsA1 GLU 86 HA 0.02 0.17 0.43 -0.75 4.29 4.16 1xjsA1 GLU 86 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 1xjsA1 GLU 86 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 1xjsA1 GLU 86 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 1xjsA1 GLU 86 HG3 0.02 -0.03 -0.17 -0.04 2.34 2.12 1xjsA1 THR 87 H 0.02 0.05 -0.20 -0.55 8.28 7.60 1xjsA1 THR 87 HA 0.02 0.09 0.36 -0.75 4.39 4.11 1xjsA1 THR 87 HB 0.02 0.11 0.01 -0.04 4.32 4.41 1xjsA1 THR 87 HG23 0.02 0.03 0.04 -0.04 1.22 1.26 1xjsA1 ALA 88 H 0.02 0.15 -0.56 -0.55 8.40 7.47 1xjsA1 ALA 88 HA 0.02 0.05 0.48 -0.75 4.34 4.13 1xjsA1 ALA 88 HB3 0.01 0.08 0.09 -0.04 1.41 1.55 1xjsA1 LEU 89 H 0.02 0.68 -0.11 -0.55 8.37 8.42 1xjsA1 LEU 89 HA 0.03 0.00 0.42 -0.75 4.35 4.05 1xjsA1 LEU 89 HB2 0.02 0.02 0.16 -0.04 1.64 1.80 1xjsA1 LEU 89 HB3 0.03 0.37 -0.01 -0.04 1.64 1.98 1xjsA1 LEU 89 HG 0.02 0.26 0.01 -0.04 1.64 1.88 1xjsA1 LEU 89 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1xjsA1 LEU 89 HD23 0.02 0.03 -0.43 -0.04 0.89 0.46 1xjsA1 SER 90 H 0.03 0.57 -0.19 -0.55 8.46 8.32 1xjsA1 SER 90 HA 0.05 0.04 0.54 -0.75 4.49 4.37 1xjsA1 SER 90 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 1xjsA1 SER 90 HB3 0.04 0.07 0.17 -0.04 3.93 4.16 1xjsA1 MET 91 H 0.05 0.59 -0.16 -0.55 8.47 8.40 1xjsA1 MET 91 HA 0.08 -0.04 0.37 -0.75 4.52 4.18 1xjsA1 MET 91 HB2 0.04 0.09 0.17 -0.04 2.15 2.41 1xjsA1 MET 91 HB3 0.04 0.17 0.17 -0.04 2.03 2.37 1xjsA1 MET 91 HG2 0.08 -0.03 -0.13 -0.04 2.63 2.51 1xjsA1 MET 91 HG3 0.08 -0.08 0.07 -0.04 2.56 2.58 1xjsA1 MET 91 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 1xjsA1 SER 92 H 0.06 0.38 -0.44 -0.55 8.46 7.92 1xjsA1 SER 92 HA 0.15 0.09 0.64 -0.75 4.49 4.61 1xjsA1 SER 92 HB2 0.07 -0.05 0.04 -0.04 3.95 3.98 1xjsA1 SER 92 HB3 0.00 0.07 0.04 -0.04 3.93 4.01 1xjsA1 LYS 93 H 0.08 0.49 -0.06 -0.55 8.42 8.38 1xjsA1 LYS 93 HA 0.10 0.02 0.58 -0.75 4.32 4.26 1xjsA1 LYS 93 HB2 0.06 0.07 0.29 -0.04 1.87 2.26 1xjsA1 LYS 93 HB3 0.07 0.07 0.30 -0.04 1.79 2.19 1xjsA1 LYS 93 HG2 0.07 -0.00 -0.14 -0.04 1.46 1.35 1xjsA1 LYS 93 HG3 0.06 -0.05 0.09 -0.04 1.46 1.52 1xjsA1 LYS 93 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1xjsA1 LYS 93 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 1xjsA1 LYS 93 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 1xjsA1 LYS 93 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1xjsA1 ILE 94 H 0.10 0.77 -0.00 -0.55 8.25 8.57 1xjsA1 ILE 94 HA 0.10 0.05 0.55 -0.75 4.18 4.13 1xjsA1 ILE 94 HB 0.09 0.02 0.10 -0.04 1.89 2.06 1xjsA1 ILE 94 HG12 0.04 0.05 -0.04 -0.04 1.49 1.50 1xjsA1 ILE 94 HG13 0.19 0.02 0.04 -0.04 1.21 1.42 1xjsA1 ILE 94 HG23 0.09 0.05 0.05 -0.04 0.93 1.08 1xjsA1 ILE 94 HD13 0.12 0.00 0.02 -0.04 0.88 0.99 1xjsA1 PHE 95 H 0.21 0.24 -0.45 -0.55 8.34 7.79 1xjsA1 PHE 95 HA -0.06 -0.02 0.38 -0.75 4.62 4.17 1xjsA1 PHE 95 HB2 0.01 0.32 0.31 -0.04 3.15 3.75 1xjsA1 PHE 95 HB3 0.08 0.08 0.20 -0.04 3.06 3.38 1xjsA1 PHE 95 HD2 0.00 0.03 -0.13 -0.04 7.28 7.15 1xjsA1 PHE 95 HE2 -0.96 -0.06 -0.05 -0.04 7.38 6.27 1xjsA1 PHE 95 HZ -0.53 -0.04 -0.05 -0.04 7.32 6.66 1xjsA1 SER 96 H 0.26 0.59 -0.22 -0.55 8.46 8.55 1xjsA1 SER 96 HA 0.26 0.08 0.55 -0.75 4.49 4.63 1xjsA1 SER 96 HB2 0.16 0.08 0.12 -0.04 3.95 4.27 1xjsA1 SER 96 HB3 0.19 -0.03 0.04 -0.04 3.93 4.09 1xjsA1 ASP 97 H 0.09 0.38 -0.24 -0.55 8.40 8.08 1xjsA1 ASP 97 HA 0.07 0.03 0.36 -0.75 4.63 4.34 1xjsA1 ASP 97 HB2 0.09 0.16 0.15 -0.04 2.71 3.07 1xjsA1 ASP 97 HB3 0.11 0.00 0.17 -0.04 2.70 2.95 1xjsA1 MET 98 H -0.13 0.58 -0.33 -0.55 8.47 8.04 1xjsA1 MET 98 HA -0.81 -0.08 0.32 -0.75 4.52 3.20 1xjsA1 MET 98 HB2 -0.37 0.21 0.05 -0.04 2.15 2.00 1xjsA1 MET 98 HB3 -0.44 -0.09 -0.00 -0.04 2.03 1.46 1xjsA1 MET 98 HG2 -0.56 0.15 0.17 -0.04 2.63 2.35 1xjsA1 MET 98 HG3 -0.26 0.44 0.13 -0.04 2.56 2.83 1xjsA1 MET 98 HE3 -0.31 -0.05 -0.07 -0.04 2.10 1.63 1xjsA1 MET 99 H -0.09 0.38 -0.57 -0.55 8.47 7.64 1xjsA1 MET 99 HA -0.10 0.10 0.27 -0.75 4.52 4.04 1xjsA1 MET 99 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 1xjsA1 MET 99 HB3 0.04 0.15 0.07 -0.04 2.03 2.25 1xjsA1 MET 99 HG2 0.03 0.01 -0.03 -0.04 2.63 2.60 1xjsA1 MET 99 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.56 1xjsA1 MET 99 HE3 0.13 0.01 -0.02 -0.04 2.10 2.18 1xjsA1 GLN 100 H -0.01 0.29 -0.40 -0.55 8.47 7.80 1xjsA1 GLN 100 HA 0.02 0.15 0.67 -0.75 4.36 4.45 1xjsA1 GLN 100 HB2 0.06 0.05 0.13 -0.04 2.15 2.35 1xjsA1 GLN 100 HB3 0.05 -0.03 -0.02 -0.04 2.02 1.98 1xjsA1 GLN 100 HG2 0.04 -0.05 -0.02 -0.04 2.40 2.34 1xjsA1 GLN 100 HG3 0.03 0.02 -0.03 -0.04 2.39 2.37 1xjsA1 GLN 100 HE21 0.06 -0.07 -0.08 -0.04 6.97 6.83 1xjsA1 GLN 100 HE22 0.08 0.08 -0.19 -0.04 7.69 7.62 1xjsA1 GLY 101 H 0.07 0.41 -0.01 -0.55 8.43 8.36 1xjsA1 GLY 101 HA2 0.14 0.05 0.49 -0.51 4.01 4.18 1xjsA1 GLY 101 HA3 0.45 -0.07 0.29 -0.51 4.01 4.17 1xjsA1 LYS 102 H -0.07 0.33 -0.10 -0.55 8.42 8.03 1xjsA1 LYS 102 HA -0.01 0.09 0.35 -0.75 4.32 3.99 1xjsA1 LYS 102 HB2 0.14 -0.11 -0.29 -0.04 1.87 1.57 1xjsA1 LYS 102 HB3 0.04 -0.01 0.02 -0.04 1.79 1.79 1xjsA1 LYS 102 HG2 0.05 0.46 0.28 -0.04 1.46 2.20 1xjsA1 LYS 102 HG3 0.04 -0.10 0.03 -0.04 1.46 1.38 1xjsA1 LYS 102 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 1xjsA1 LYS 102 HD3 0.00 0.05 0.08 -0.04 1.68 1.76 1xjsA1 LYS 102 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 1xjsA1 LYS 102 HE3 0.00 -0.04 0.02 -0.04 2.99 2.92 1xjsA1 GLU 103 H 0.08 0.16 -0.05 -0.55 8.60 8.25 1xjsA1 GLU 103 HA -0.25 0.07 0.60 -0.75 4.29 3.95 1xjsA1 GLU 103 HB2 -0.08 0.18 -0.16 -0.04 2.09 1.99 1xjsA1 GLU 103 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.90 1xjsA1 GLU 103 HG2 -0.05 -0.05 -0.25 -0.04 2.34 1.96 1xjsA1 GLU 103 HG3 -0.11 -0.00 -0.03 -0.04 2.34 2.16 1xjsA1 TYR 104 H -0.40 0.28 0.10 -0.55 8.29 7.72 1xjsA1 TYR 104 HA -0.03 0.06 0.44 -0.75 4.56 4.27 1xjsA1 TYR 104 HB2 -0.02 -0.01 -0.06 -0.04 3.06 2.93 1xjsA1 TYR 104 HB3 -0.02 0.21 0.01 -0.04 2.98 3.14 1xjsA1 TYR 104 HD2 -0.02 -0.02 -0.33 -0.04 7.15 6.74 1xjsA1 TYR 104 HE2 -0.01 -0.03 -0.10 -0.04 6.85 6.67 1xjsA1 ASP 105 H 0.08 0.30 0.11 -0.55 8.40 8.34 1xjsA1 ASP 105 HA 0.07 0.21 0.66 -0.75 4.63 4.82 1xjsA1 ASP 105 HB2 -0.04 0.17 -0.10 -0.04 2.71 2.70 1xjsA1 ASP 105 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 1xjsA1 ASP 106 H 0.08 0.23 0.08 -0.55 8.40 8.25 1xjsA1 ASP 106 HA 0.04 0.14 0.36 -0.75 4.63 4.42 1xjsA1 ASP 106 HB2 0.06 0.03 0.10 -0.04 2.71 2.85 1xjsA1 ASP 106 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 1xjsA1 SER 107 H 0.03 -0.07 -0.34 -0.55 8.46 7.54 1xjsA1 SER 107 HA 0.02 0.31 0.84 -0.75 4.49 4.91 1xjsA1 SER 107 HB2 0.02 -0.11 0.03 -0.04 3.95 3.85 1xjsA1 SER 107 HB3 0.02 0.09 0.10 -0.04 3.93 4.10 1xjsA1 ILE 108 H 0.02 0.04 -0.31 -0.55 8.25 7.46 1xjsA1 ILE 108 HA 0.01 0.01 0.26 -0.75 4.18 3.70 1xjsA1 ILE 108 HB 0.01 0.35 0.05 -0.04 1.89 2.25 1xjsA1 ILE 108 HG12 0.01 0.01 -0.04 -0.04 1.49 1.44 1xjsA1 ILE 108 HG13 0.01 -0.05 0.03 -0.04 1.21 1.16 1xjsA1 ILE 108 HG23 0.00 -0.02 0.09 -0.04 0.93 0.96 1xjsA1 ILE 108 HD13 0.02 0.04 -0.24 -0.04 0.88 0.66 1xjsA1 ASP 109 H 0.01 -0.06 -0.58 -0.55 8.40 7.22 1xjsA1 ASP 109 HA 0.01 0.15 0.37 -0.75 4.63 4.40 1xjsA1 ASP 109 HB2 0.01 0.14 -0.03 -0.04 2.71 2.80 1xjsA1 ASP 109 HB3 0.02 -0.03 0.15 -0.04 2.70 2.79 1xjsA1 LEU 110 H -0.01 0.52 0.21 -0.55 8.37 8.54 1xjsA1 LEU 110 HA -0.02 0.16 0.70 -0.75 4.35 4.44 1xjsA1 LEU 110 HB2 -0.03 0.13 0.01 -0.04 1.64 1.72 1xjsA1 LEU 110 HB3 -0.06 -0.06 0.09 -0.04 1.64 1.57 1xjsA1 LEU 110 HG -0.03 -0.09 -0.50 -0.04 1.64 0.98 1xjsA1 LEU 110 HD13 -0.05 0.02 -0.12 -0.04 0.93 0.73 1xjsA1 LEU 110 HD23 -0.10 0.02 -0.18 -0.04 0.89 0.59 1xjsA1 GLY 111 H 0.00 0.17 -0.29 -0.55 8.43 7.76 1xjsA1 GLY 111 HA2 0.00 0.12 0.28 -0.51 4.01 3.90 1xjsA1 GLY 111 HA3 0.01 0.11 0.29 -0.51 4.01 3.90 1xjsA1 ASP 112 H 0.02 0.15 -0.10 -0.55 8.40 7.92 1xjsA1 ASP 112 HA 0.02 0.15 0.58 -0.75 4.63 4.62 1xjsA1 ASP 112 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 1xjsA1 ASP 112 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 1xjsA1 ILE 113 H 0.02 0.05 -0.30 -0.55 8.25 7.46 1xjsA1 ILE 113 HA 0.03 0.07 0.22 -0.75 4.18 3.75 1xjsA1 ILE 113 HB -0.08 -0.01 0.07 -0.04 1.89 1.83 1xjsA1 ILE 113 HG12 0.35 0.04 0.01 -0.04 1.49 1.85 1xjsA1 ILE 113 HG13 0.07 -0.12 0.06 -0.04 1.21 1.18 1xjsA1 ILE 113 HG23 -0.44 0.03 -0.07 -0.04 0.93 0.41 1xjsA1 ILE 113 HD13 0.01 0.03 0.02 -0.04 0.88 0.89 1xjsA1 GLU 114 H -0.04 0.61 -0.22 -0.55 8.60 8.40 1xjsA1 GLU 114 HA -0.09 0.11 0.52 -0.75 4.29 4.08 1xjsA1 GLU 114 HB2 -0.03 0.13 0.07 -0.04 2.09 2.23 1xjsA1 GLU 114 HB3 -0.03 0.01 0.05 -0.04 1.99 1.98 1xjsA1 GLU 114 HG2 -0.08 0.01 -0.01 -0.04 2.34 2.22 1xjsA1 GLU 114 HG3 -0.06 -0.04 0.02 -0.04 2.34 2.22 1xjsA1 ALA 115 H -0.01 0.21 -0.41 -0.55 8.40 7.65 1xjsA1 ALA 115 HA 0.03 0.10 0.64 -0.75 4.34 4.35 1xjsA1 ALA 115 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1xjsA1 LEU 116 H -0.01 0.79 0.06 -0.55 8.37 8.66 1xjsA1 LEU 116 HA 0.00 -0.02 0.36 -0.75 4.35 3.94 1xjsA1 LEU 116 HB2 0.01 0.01 0.05 -0.04 1.64 1.67 1xjsA1 LEU 116 HB3 -0.04 0.10 0.04 -0.04 1.64 1.71 1xjsA1 LEU 116 HG -0.02 -0.01 -0.10 -0.04 1.64 1.47 1xjsA1 LEU 116 HD13 0.04 0.02 0.06 -0.04 0.93 1.00 1xjsA1 LEU 116 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 1xjsA1 GLN 117 H -0.09 0.38 -0.33 -0.55 8.47 7.88 1xjsA1 GLN 117 HA -0.14 0.06 0.38 -0.75 4.36 3.90 1xjsA1 GLN 117 HB2 -0.18 0.00 0.05 -0.04 2.15 1.99 1xjsA1 GLN 117 HB3 -0.22 0.13 0.12 -0.04 2.02 2.01 1xjsA1 GLN 117 HG2 -0.09 0.10 0.04 -0.04 2.40 2.41 1xjsA1 GLN 117 HG3 -0.10 -0.02 -0.28 -0.04 2.39 1.94 1xjsA1 GLN 117 HE21 -0.11 -0.03 -0.03 -0.04 6.97 6.76 1xjsA1 GLN 117 HE22 -0.08 0.01 -0.03 -0.04 7.69 7.54 1xjsA1 GLY 118 H -0.03 0.20 -0.64 -0.55 8.43 7.41 1xjsA1 GLY 118 HA2 -0.04 0.07 0.37 -0.51 4.01 3.90 1xjsA1 GLY 118 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1xjsA1 VAL 119 H 0.03 0.37 -0.12 -0.55 8.24 7.97 1xjsA1 VAL 119 HA 0.34 0.06 0.54 -0.75 4.13 4.31 1xjsA1 VAL 119 HB 0.10 -0.07 0.10 -0.04 2.12 2.21 1xjsA1 VAL 119 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 1xjsA1 VAL 119 HG23 0.03 0.04 -0.00 -0.04 0.95 0.98 1xjsA1 SER 120 H -0.02 0.23 -0.53 -0.55 8.46 7.59 1xjsA1 SER 120 HA 0.05 -0.08 0.24 -0.75 4.49 3.95 1xjsA1 SER 120 HB2 -0.03 0.12 0.11 -0.04 3.95 4.11 1xjsA1 SER 120 HB3 -0.07 0.25 0.04 -0.04 3.93 4.10 1xjsA1 LYS 121 H -0.19 0.02 -0.96 -0.55 8.42 6.74 1xjsA1 LYS 121 HA -0.09 0.22 0.69 -0.75 4.32 4.38 1xjsA1 LYS 121 HB2 -0.24 -0.02 0.01 -0.04 1.87 1.57 1xjsA1 LYS 121 HB3 -0.19 0.05 -0.12 -0.04 1.79 1.48 1xjsA1 LYS 121 HG2 -0.52 0.21 -0.01 -0.04 1.46 1.10 1xjsA1 LYS 121 HG3 -1.18 -0.07 -0.10 -0.04 1.46 0.07 1xjsA1 LYS 121 HD2 -0.33 -0.05 -0.04 -0.04 1.69 1.23 1xjsA1 LYS 121 HD3 -0.25 0.02 -0.02 -0.04 1.68 1.40 1xjsA1 LYS 121 HE2 -0.74 -0.06 0.02 -0.04 2.99 2.17 1xjsA1 LYS 121 HE3 -0.19 -0.05 -0.00 -0.04 2.99 2.71 1xjsA1 PHE 122 H -0.25 0.07 0.03 -0.55 8.34 7.64 1xjsA1 PHE 122 HA -0.00 0.22 0.67 -0.75 4.62 4.75 1xjsA1 PHE 122 HB2 -0.01 -0.08 0.22 -0.04 3.15 3.24 1xjsA1 PHE 122 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.11 1xjsA1 PHE 122 HD2 -0.02 -0.03 0.10 -0.04 7.28 7.30 1xjsA1 PHE 122 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.30 1xjsA1 PHE 122 HZ -0.01 -0.01 0.01 -0.04 7.32 7.26 1xjsA1 PRO 123 HA 0.05 0.12 0.32 -0.51 4.44 4.43 1xjsA1 PRO 123 HB2 0.05 0.00 0.05 -0.04 2.28 2.34 1xjsA1 PRO 123 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1xjsA1 PRO 123 HG2 0.06 0.05 0.12 -0.04 2.03 2.21 1xjsA1 PRO 123 HG3 0.04 0.11 0.15 -0.04 2.03 2.29 1xjsA1 PRO 123 HD2 0.16 0.05 0.26 -0.04 3.68 4.10 1xjsA1 PRO 123 HD3 0.10 0.32 0.36 -0.04 3.65 4.40 1xjsA1 ALA 124 H 0.10 0.09 -0.41 -0.55 8.40 7.64 1xjsA1 ALA 124 HA 0.03 0.19 0.64 -0.75 4.34 4.44 1xjsA1 ALA 124 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1xjsA1 ARG 125 H 0.13 0.62 -0.12 -0.55 8.46 8.53 1xjsA1 ARG 125 HA 0.04 0.13 0.81 -0.75 4.34 4.57 1xjsA1 ARG 125 HB2 0.24 0.37 0.23 -0.04 1.90 2.70 1xjsA1 ARG 125 HB3 0.09 -0.11 0.16 -0.04 1.80 1.89 1xjsA1 ARG 125 HG2 0.10 -0.11 -0.03 -0.04 1.67 1.60 1xjsA1 ARG 125 HG3 0.06 0.04 0.04 -0.04 1.67 1.76 1xjsA1 ARG 125 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1xjsA1 ARG 125 HD3 -0.01 0.09 -0.38 -0.04 3.22 2.88 1xjsA1 ILE 126 H 0.07 0.25 -0.17 -0.55 8.25 7.86 1xjsA1 ILE 126 HA 0.07 0.08 0.13 -0.75 4.18 3.71 1xjsA1 ILE 126 HB 0.04 0.12 -0.34 -0.04 1.89 1.67 1xjsA1 ILE 126 HG12 0.07 -0.14 -0.19 -0.04 1.49 1.19 1xjsA1 ILE 126 HG13 0.08 0.19 0.11 -0.04 1.21 1.54 1xjsA1 ILE 126 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.86 1xjsA1 ILE 126 HD13 0.04 0.00 -0.02 -0.04 0.88 0.86 1xjsA1 LYS 127 H 0.05 0.17 -0.28 -0.55 8.42 7.81 1xjsA1 LYS 127 HA 0.04 0.16 0.43 -0.75 4.32 4.20 1xjsA1 LYS 127 HB2 0.02 -0.02 0.03 -0.04 1.87 1.85 1xjsA1 LYS 127 HB3 0.02 0.09 0.04 -0.04 1.79 1.91 1xjsA1 LYS 127 HG2 0.03 -0.07 -0.07 -0.04 1.46 1.31 1xjsA1 LYS 127 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 1xjsA1 LYS 127 HD2 0.01 -0.08 0.00 -0.04 1.69 1.58 1xjsA1 LYS 127 HD3 0.02 0.06 0.03 -0.04 1.68 1.75 1xjsA1 LYS 127 HE2 0.02 0.15 0.16 -0.04 2.99 3.29 1xjsA1 LYS 127 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 1xjsA1 CYS 128 H 0.04 0.16 -0.53 -0.55 8.50 7.63 1xjsA1 CYS 128 HA 0.03 0.13 0.72 -0.75 4.58 4.71 1xjsA1 CYS 128 HB2 0.02 0.16 0.08 -0.04 2.97 3.19 1xjsA1 CYS 128 HB3 0.01 -0.11 0.02 -0.04 2.97 2.86 1xjsA1 ALA 129 H 0.07 0.33 -0.27 -0.55 8.40 7.98 1xjsA1 ALA 129 HA 0.08 0.03 0.52 -0.75 4.34 4.20 1xjsA1 ALA 129 HB3 0.09 0.06 0.02 -0.04 1.41 1.54 1xjsA1 THR 130 H 0.14 0.75 0.05 -0.55 8.28 8.67 1xjsA1 THR 130 HA 0.38 0.04 0.40 -0.75 4.39 4.46 1xjsA1 THR 130 HB 0.00 -0.02 0.02 -0.04 4.32 4.29 1xjsA1 THR 130 HG23 0.17 0.03 0.05 -0.04 1.22 1.43 1xjsA1 LEU 131 H 0.08 0.10 -0.83 -0.55 8.37 7.17 1xjsA1 LEU 131 HA 0.03 0.08 0.32 -0.75 4.35 4.03 1xjsA1 LEU 131 HB2 0.03 0.39 0.17 -0.04 1.64 2.19 1xjsA1 LEU 131 HB3 0.04 0.12 0.06 -0.04 1.64 1.82 1xjsA1 LEU 131 HG 0.02 0.01 -0.23 -0.04 1.64 1.40 1xjsA1 LEU 131 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 1xjsA1 LEU 131 HD23 0.02 -0.01 -0.30 -0.04 0.89 0.57 1xjsA1 SER 132 H 0.07 0.39 -0.17 -0.55 8.46 8.20 1xjsA1 SER 132 HA 0.04 0.05 0.29 -0.75 4.49 4.11 1xjsA1 SER 132 HB2 0.06 0.09 0.05 -0.04 3.95 4.11 1xjsA1 SER 132 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.83 1xjsA1 TRP 133 H 0.25 0.41 -0.43 -0.55 7.97 7.65 1xjsA1 TRP 133 HA -0.12 0.02 0.31 -0.75 4.62 4.07 1xjsA1 TRP 133 HB2 0.03 0.06 0.02 -0.04 3.23 3.29 1xjsA1 TRP 133 HB3 0.01 -0.01 0.15 -0.04 3.23 3.33 1xjsA1 TRP 133 HD1 -0.24 -0.07 -0.02 -0.04 7.22 6.85 1xjsA1 TRP 133 HE1 0.10 -0.01 -0.10 -0.04 10.20 10.15 1xjsA1 TRP 133 HE3 0.05 -0.03 -0.10 -0.04 7.59 7.47 1xjsA1 TRP 133 HZ2 0.15 0.01 -0.06 -0.04 7.44 7.50 1xjsA1 TRP 133 HZ3 0.03 0.03 -0.03 -0.04 7.13 7.11 1xjsA1 TRP 133 HH2 0.04 0.03 -0.03 -0.04 7.19 7.19 1xjsA1 LYS 134 H 0.06 0.80 -0.01 -0.55 8.42 8.71 1xjsA1 LYS 134 HA -0.27 0.02 0.27 -0.75 4.32 3.59 1xjsA1 LYS 134 HB2 -0.07 0.12 0.10 -0.04 1.87 1.97 1xjsA1 LYS 134 HB3 -0.14 -0.03 0.01 -0.04 1.79 1.59 1xjsA1 LYS 134 HG2 -0.28 -0.00 0.12 -0.04 1.46 1.26 1xjsA1 LYS 134 HG3 -0.17 -0.04 -0.00 -0.04 1.46 1.21 1xjsA1 LYS 134 HD2 -0.59 -0.04 -0.05 -0.04 1.69 0.97 1xjsA1 LYS 134 HD3 -0.55 -0.01 -0.03 -0.04 1.68 1.05 1xjsA1 LYS 134 HE2 -0.19 -0.00 -0.02 -0.04 2.99 2.73 1xjsA1 LYS 134 HE3 -0.19 -0.00 -0.01 -0.04 2.99 2.74 1xjsA1 ALA 135 H 0.02 0.46 -0.36 -0.55 8.40 7.97 1xjsA1 ALA 135 HA -0.01 0.06 0.31 -0.75 4.34 3.95 1xjsA1 ALA 135 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1xjsA1 LEU 136 H 0.02 0.42 -0.32 -0.55 8.37 7.94 1xjsA1 LEU 136 HA 0.00 0.06 0.45 -0.75 4.35 4.11 1xjsA1 LEU 136 HB2 -0.00 0.11 0.11 -0.04 1.64 1.81 1xjsA1 LEU 136 HB3 -0.03 0.05 0.06 -0.04 1.64 1.69 1xjsA1 LEU 136 HG -0.03 -0.00 -0.07 -0.04 1.64 1.49 1xjsA1 LEU 136 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1xjsA1 LEU 136 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.67 1xjsA1 GLU 137 H -0.00 0.51 -0.10 -0.55 8.60 8.46 1xjsA1 GLU 137 HA -0.01 0.09 0.33 -0.75 4.29 3.94 1xjsA1 GLU 137 HB2 -0.10 0.09 -0.01 -0.04 2.09 2.03 1xjsA1 GLU 137 HB3 -0.03 -0.07 -0.07 -0.04 1.99 1.77 1xjsA1 GLU 137 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.23 1xjsA1 GLU 137 HG3 0.14 0.21 0.02 -0.04 2.34 2.67 1xjsA1 LYS 138 H -0.03 0.23 -0.66 -0.55 8.42 7.41 1xjsA1 LYS 138 HA -0.03 0.07 0.56 -0.75 4.32 4.16 1xjsA1 LYS 138 HB2 -0.05 0.05 0.06 -0.04 1.87 1.89 1xjsA1 LYS 138 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 1xjsA1 LYS 138 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.32 1xjsA1 LYS 138 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.43 1xjsA1 LYS 138 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1xjsA1 LYS 138 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 1xjsA1 LYS 138 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1xjsA1 LYS 138 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1xjsA1 GLY 139 H -0.01 0.23 -0.37 -0.55 8.43 7.73 1xjsA1 GLY 139 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1xjsA1 GLY 139 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 1xjsA1 VAL 140 H 0.00 0.28 -0.10 -0.55 8.24 7.87 1xjsA1 VAL 140 HA 0.00 0.17 0.77 -0.75 4.13 4.33 1xjsA1 VAL 140 HB 0.01 -0.06 0.09 -0.04 2.12 2.12 1xjsA1 VAL 140 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 1xjsA1 VAL 140 HG23 0.01 0.06 -0.10 -0.04 0.95 0.88 1xjsA1 ALA 141 H -0.00 0.05 -0.64 -0.55 8.40 7.26 1xjsA1 ALA 141 HA -0.01 0.21 0.32 -0.75 4.34 4.11 1xjsA1 ALA 141 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1xjsA1 LYS 142 H 0.01 0.20 0.02 -0.55 8.42 8.09 1xjsA1 LYS 142 HA 0.02 0.20 0.65 -0.75 4.32 4.44 1xjsA1 LYS 142 HB2 0.06 -0.13 -0.00 -0.04 1.87 1.76 1xjsA1 LYS 142 HB3 0.02 0.12 -0.22 -0.04 1.79 1.67 1xjsA1 LYS 142 HG2 0.01 0.05 -0.09 -0.04 1.46 1.38 1xjsA1 LYS 142 HG3 0.04 -0.09 -0.33 -0.04 1.46 1.04 1xjsA1 LYS 142 HD2 0.12 0.04 -0.12 -0.04 1.69 1.69 1xjsA1 LYS 142 HD3 0.06 0.01 -0.09 -0.04 1.68 1.63 1xjsA1 LYS 142 HE2 -0.02 0.04 -0.08 -0.04 2.99 2.90 1xjsA1 LYS 142 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.90 1xjsA1 GLU 143 H 0.05 0.25 0.15 -0.55 8.60 8.50 1xjsA1 GLU 143 HA 0.05 0.08 0.42 -0.75 4.29 4.08 1xjsA1 GLU 143 HB2 0.03 0.00 0.15 -0.04 2.09 2.23 1xjsA1 GLU 143 HB3 0.04 0.05 0.17 -0.04 1.99 2.21 1xjsA1 GLU 143 HG2 0.07 0.02 0.10 -0.04 2.34 2.48 1xjsA1 GLU 143 HG3 0.07 -0.03 -0.19 -0.04 2.34 2.14 1xjsA1 GLU 144 H 0.02 0.05 0.30 -0.55 8.60 8.43 1xjsA1 GLU 144 HA 0.02 0.19 0.51 -0.75 4.29 4.25 1xjsA1 GLU 144 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 1xjsA1 GLU 144 HB3 0.01 0.02 0.20 -0.04 1.99 2.19 1xjsA1 GLU 144 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1xjsA1 GLU 144 HG3 0.02 0.22 -0.02 -0.04 2.34 2.52 1xjsA1 GLY 145 H 0.02 0.56 0.18 -0.55 8.43 8.64 1xjsA1 GLY 145 HA2 0.00 0.08 0.43 -0.51 4.01 4.02 1xjsA1 GLY 145 HA3 0.01 0.09 0.39 -0.51 4.01 3.98 1xjsA1 GLY 146 H 0.01 0.04 0.09 -0.55 8.43 8.02 1xjsA1 GLY 146 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1xjsA1 GLY 146 HA3 -0.00 0.11 0.57 -0.51 4.01 4.18 1xjsA1 ASN 147 H -0.01 0.47 0.10 -0.55 8.53 8.55 1xjsA1 ASN 147 HA -0.02 0.08 0.16 -0.75 4.76 4.23 1xjsA1 ASN 147 HB2 -0.01 0.19 -0.07 -0.04 2.88 2.96 1xjsA1 ASN 147 HB3 -0.01 -0.00 0.03 -0.04 2.79 2.77 1xjsA1 ASN 147 HD21 -0.00 0.03 -0.17 -0.04 7.03 6.85 1xjsA1 ASN 147 HD22 -0.00 0.01 -0.12 -0.04 7.74 7.59