============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 31 0.840 2.530 8.747 -4.833 -99.200 -91.000 TYR 37 0.840 5.096 11.222 3.905 -99.200 -91.000 PHE 53 1.000 16.603 -3.589 11.158 -99.200 -91.000 HIS 61 0.900 9.697 -14.067 14.708 -99.200 -91.000 PHE 77 1.000 3.872 -10.848 -8.015 -99.200 -91.000 TYR 96 0.840 -11.092 -0.332 3.985 -99.200 -91.000 PHE 134 1.000 8.356 -4.890 -13.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcuA4 MET 1 HA -0.00 -0.05 0.11 -0.75 4.52 3.83 1jcuA4 MET 1 HB2 -0.00 0.04 -0.16 -0.04 2.15 1.98 1jcuA4 MET 1 HB3 -0.00 -0.17 0.05 -0.04 2.03 1.87 1jcuA4 MET 1 HG2 -0.00 0.00 0.01 -0.04 2.63 2.60 1jcuA4 MET 1 HG3 -0.00 0.02 -0.01 -0.04 2.56 2.53 1jcuA4 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1jcuA4 LEU 2 H -0.00 0.04 0.05 -0.55 8.37 7.91 1jcuA4 LEU 2 HA -0.00 0.18 0.69 -0.75 4.35 4.46 1jcuA4 LEU 2 HB2 -0.00 -0.06 0.17 -0.04 1.64 1.70 1jcuA4 LEU 2 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.62 1jcuA4 LEU 2 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 1jcuA4 LEU 2 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1jcuA4 LEU 2 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1jcuA4 ILE 3 H -0.00 0.03 0.08 -0.55 8.25 7.81 1jcuA4 ILE 3 HA -0.00 0.16 0.87 -0.75 4.18 4.45 1jcuA4 ILE 3 HB -0.00 -0.01 0.12 -0.04 1.89 1.95 1jcuA4 ILE 3 HG12 -0.00 0.05 -0.03 -0.04 1.49 1.46 1jcuA4 ILE 3 HG13 -0.00 -0.16 -0.12 -0.04 1.21 0.88 1jcuA4 ILE 3 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.90 1jcuA4 ILE 3 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 1jcuA4 ARG 4 H -0.00 0.14 0.08 -0.55 8.46 8.12 1jcuA4 ARG 4 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1jcuA4 ARG 4 HB2 -0.00 -0.04 0.11 -0.04 1.90 1.93 1jcuA4 ARG 4 HB3 -0.00 0.04 0.05 -0.04 1.80 1.84 1jcuA4 ARG 4 HG2 -0.01 -0.09 0.02 -0.04 1.67 1.55 1jcuA4 ARG 4 HG3 -0.01 0.14 -0.11 -0.04 1.67 1.65 1jcuA4 ARG 4 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.16 1jcuA4 ARG 4 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 1jcuA4 LYS 5 H -0.00 0.06 0.12 -0.55 8.42 8.04 1jcuA4 LYS 5 HA -0.00 0.10 0.50 -0.75 4.32 4.16 1jcuA4 LYS 5 HB2 -0.00 0.07 0.05 -0.04 1.87 1.95 1jcuA4 LYS 5 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.84 1jcuA4 LYS 5 HG2 -0.00 -0.08 0.09 -0.04 1.46 1.43 1jcuA4 LYS 5 HG3 -0.00 0.04 -0.19 -0.04 1.46 1.26 1jcuA4 LYS 5 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1jcuA4 LYS 5 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1jcuA4 LYS 5 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1jcuA4 LYS 5 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1jcuA4 ILE 6 H -0.00 0.10 0.16 -0.55 8.25 7.96 1jcuA4 ILE 6 HA -0.01 0.11 0.74 -0.75 4.18 4.27 1jcuA4 ILE 6 HB -0.01 0.00 0.06 -0.04 1.89 1.90 1jcuA4 ILE 6 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.47 1jcuA4 ILE 6 HG13 -0.01 -0.16 0.11 -0.04 1.21 1.11 1jcuA4 ILE 6 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 1jcuA4 ILE 6 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.81 1jcuA4 THR 7 H -0.01 0.08 0.13 -0.55 8.28 7.94 1jcuA4 THR 7 HA -0.00 0.06 0.40 -0.75 4.39 4.10 1jcuA4 THR 7 HB -0.01 0.04 0.12 -0.04 4.32 4.44 1jcuA4 THR 7 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1jcuA4 ARG 8 H -0.00 0.03 0.11 -0.55 8.46 8.04 1jcuA4 ARG 8 HA -0.00 0.13 0.47 -0.75 4.34 4.18 1jcuA4 ARG 8 HB2 -0.00 -0.04 0.12 -0.04 1.90 1.93 1jcuA4 ARG 8 HB3 -0.00 0.12 -0.04 -0.04 1.80 1.84 1jcuA4 ARG 8 HG2 -0.00 0.03 0.08 -0.04 1.67 1.74 1jcuA4 ARG 8 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 1jcuA4 ARG 8 HD2 0.00 0.06 0.04 -0.04 3.22 3.28 1jcuA4 ARG 8 HD3 0.00 -0.24 0.15 -0.04 3.22 3.10 1jcuA4 LYS 9 H -0.00 0.08 0.12 -0.55 8.42 8.07 1jcuA4 LYS 9 HA -0.00 0.10 0.59 -0.75 4.32 4.25 1jcuA4 LYS 9 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 1jcuA4 LYS 9 HB3 0.00 0.10 -0.01 -0.04 1.79 1.85 1jcuA4 LYS 9 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 1jcuA4 LYS 9 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1jcuA4 LYS 9 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1jcuA4 LYS 9 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1jcuA4 LYS 9 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1jcuA4 LYS 9 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1jcuA4 ASN 10 H -0.00 0.11 0.17 -0.55 8.53 8.26 1jcuA4 ASN 10 HA -0.00 0.07 0.50 -0.75 4.76 4.58 1jcuA4 ASN 10 HB2 -0.01 -0.03 0.17 -0.04 2.88 2.97 1jcuA4 ASN 10 HB3 -0.00 0.10 -0.00 -0.04 2.79 2.84 1jcuA4 ASN 10 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.95 1jcuA4 ASN 10 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 1jcuA4 PRO 11 HA 0.00 0.10 0.34 -0.51 4.44 4.38 1jcuA4 PRO 11 HB2 0.00 -0.08 0.08 -0.04 2.28 2.24 1jcuA4 PRO 11 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1jcuA4 PRO 11 HG2 0.00 -0.01 -0.06 -0.04 2.03 1.92 1jcuA4 PRO 11 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1jcuA4 PRO 11 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1jcuA4 PRO 11 HD3 0.00 0.19 0.19 -0.04 3.65 4.00 1jcuA4 SER 12 H 0.01 0.16 0.08 -0.55 8.46 8.16 1jcuA4 SER 12 HA 0.01 0.20 0.86 -0.75 4.49 4.80 1jcuA4 SER 12 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 1jcuA4 SER 12 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 1jcuA4 PRO 13 HA 0.01 0.16 0.43 -0.51 4.44 4.53 1jcuA4 PRO 13 HB2 0.01 -0.17 0.14 -0.04 2.28 2.22 1jcuA4 PRO 13 HB3 0.01 0.15 0.13 -0.04 2.02 2.27 1jcuA4 PRO 13 HG2 0.01 -0.32 0.09 -0.04 2.03 1.77 1jcuA4 PRO 13 HG3 0.01 0.16 0.08 -0.04 2.03 2.23 1jcuA4 PRO 13 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1jcuA4 PRO 13 HD3 0.01 0.25 0.02 -0.04 3.65 3.88 1jcuA4 ASP 14 H 0.01 0.19 0.18 -0.55 8.40 8.23 1jcuA4 ASP 14 HA 0.01 0.17 0.43 -0.75 4.63 4.49 1jcuA4 ASP 14 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 1jcuA4 ASP 14 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 1jcuA4 VAL 15 H 0.02 0.03 -0.19 -0.55 8.24 7.54 1jcuA4 VAL 15 HA 0.03 0.18 0.48 -0.75 4.13 4.05 1jcuA4 VAL 15 HB 0.03 -0.07 0.10 -0.04 2.12 2.14 1jcuA4 VAL 15 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 1jcuA4 VAL 15 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1jcuA4 LEU 16 H 0.02 0.08 -0.09 -0.55 8.37 7.84 1jcuA4 LEU 16 HA 0.03 0.09 0.41 -0.75 4.35 4.13 1jcuA4 LEU 16 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 1jcuA4 LEU 16 HB3 0.02 0.08 -0.02 -0.04 1.64 1.68 1jcuA4 LEU 16 HG 0.01 0.10 0.04 -0.04 1.64 1.75 1jcuA4 LEU 16 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1jcuA4 LEU 16 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 1jcuA4 GLU 17 H 0.02 0.45 -0.34 -0.55 8.60 8.18 1jcuA4 GLU 17 HA 0.02 0.03 0.33 -0.75 4.29 3.91 1jcuA4 GLU 17 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 1jcuA4 GLU 17 HB3 0.01 0.25 0.01 -0.04 1.99 2.22 1jcuA4 GLU 17 HG2 0.01 -0.11 0.07 -0.04 2.34 2.27 1jcuA4 GLU 17 HG3 0.01 0.13 -0.16 -0.04 2.34 2.28 1jcuA4 GLU 18 H 0.02 0.23 -0.70 -0.55 8.60 7.60 1jcuA4 GLU 18 HA 0.01 0.07 0.57 -0.75 4.29 4.20 1jcuA4 GLU 18 HB2 0.02 0.18 0.23 -0.04 2.09 2.48 1jcuA4 GLU 18 HB3 0.01 -0.03 0.02 -0.04 1.99 1.96 1jcuA4 GLU 18 HG2 0.01 0.01 0.05 -0.04 2.34 2.36 1jcuA4 GLU 18 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 1jcuA4 ALA 19 H 0.03 0.29 -0.15 -0.55 8.40 8.02 1jcuA4 ALA 19 HA 0.03 0.11 0.51 -0.75 4.34 4.24 1jcuA4 ALA 19 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1jcuA4 ILE 20 H 0.02 0.71 0.04 -0.55 8.25 8.48 1jcuA4 ILE 20 HA 0.02 0.07 0.51 -0.75 4.18 4.02 1jcuA4 ILE 20 HB 0.02 0.00 -0.00 -0.04 1.89 1.87 1jcuA4 ILE 20 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.32 1jcuA4 ILE 20 HG13 0.02 0.15 0.19 -0.04 1.21 1.54 1jcuA4 ILE 20 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.89 1jcuA4 ILE 20 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.82 1jcuA4 SER 21 H 0.01 0.28 -0.37 -0.55 8.46 7.84 1jcuA4 SER 21 HA 0.01 0.07 0.48 -0.75 4.49 4.29 1jcuA4 SER 21 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1jcuA4 SER 21 HB3 0.01 0.23 0.18 -0.04 3.93 4.30 1jcuA4 VAL 22 H 0.01 0.32 -0.27 -0.55 8.24 7.75 1jcuA4 VAL 22 HA 0.00 0.10 0.51 -0.75 4.13 3.99 1jcuA4 VAL 22 HB 0.01 0.07 0.15 -0.04 2.12 2.31 1jcuA4 VAL 22 HG13 0.02 0.06 0.10 -0.04 0.97 1.10 1jcuA4 VAL 22 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 1jcuA4 MET 23 H 0.01 0.33 -0.35 -0.55 8.47 7.91 1jcuA4 MET 23 HA 0.00 0.07 0.47 -0.75 4.52 4.31 1jcuA4 MET 23 HB2 0.00 0.10 0.21 -0.04 2.15 2.42 1jcuA4 MET 23 HB3 -0.02 -0.06 0.01 -0.04 2.03 1.93 1jcuA4 MET 23 HG2 0.01 -0.02 0.08 -0.04 2.63 2.65 1jcuA4 MET 23 HG3 0.02 0.17 0.04 -0.04 2.56 2.74 1jcuA4 MET 23 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 1jcuA4 GLU 24 H -0.00 0.35 -0.30 -0.55 8.60 8.10 1jcuA4 GLU 24 HA -0.02 0.03 0.45 -0.75 4.29 4.00 1jcuA4 GLU 24 HB2 -0.01 0.13 0.15 -0.04 2.09 2.33 1jcuA4 GLU 24 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 1jcuA4 GLU 24 HG2 -0.02 -0.03 0.12 -0.04 2.34 2.37 1jcuA4 GLU 24 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1jcuA4 GLY 25 H -0.00 0.23 -1.05 -0.55 8.43 7.06 1jcuA4 GLY 25 HA2 -0.00 0.08 0.63 -0.51 4.01 4.20 1jcuA4 GLY 25 HA3 -0.00 0.05 0.30 -0.51 4.01 3.84 1jcuA4 GLY 26 H -0.01 0.32 -0.32 -0.55 8.43 7.87 1jcuA4 GLY 26 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.80 1jcuA4 GLY 26 HA3 -0.00 0.01 0.46 -0.51 4.01 3.97 1jcuA4 GLY 27 H 0.00 0.18 0.12 -0.55 8.43 8.18 1jcuA4 GLY 27 HA2 0.01 0.15 0.97 -0.51 4.01 4.63 1jcuA4 GLY 27 HA3 0.01 0.18 0.32 -0.51 4.01 4.00 1jcuA4 ILE 28 H 0.01 0.36 0.20 -0.55 8.25 8.28 1jcuA4 ILE 28 HA 0.01 0.07 0.81 -0.75 4.18 4.32 1jcuA4 ILE 28 HB 0.01 -0.01 -0.01 -0.04 1.89 1.84 1jcuA4 ILE 28 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1jcuA4 ILE 28 HG13 0.01 0.00 -0.11 -0.04 1.21 1.08 1jcuA4 ILE 28 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 1jcuA4 ILE 28 HD13 0.00 0.00 -0.23 -0.04 0.88 0.61 1jcuA4 VAL 29 H 0.01 0.19 0.17 -0.55 8.24 8.07 1jcuA4 VAL 29 HA 0.00 0.22 0.98 -0.75 4.13 4.58 1jcuA4 VAL 29 HB 0.08 0.13 0.15 -0.04 2.12 2.45 1jcuA4 VAL 29 HG13 0.08 0.00 -0.01 -0.04 0.97 1.00 1jcuA4 VAL 29 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 1jcuA4 ILE 30 H -0.07 0.43 0.11 -0.55 8.25 8.18 1jcuA4 ILE 30 HA -0.14 0.11 1.00 -0.75 4.18 4.40 1jcuA4 ILE 30 HB -0.68 -0.04 -0.01 -0.04 1.89 1.11 1jcuA4 ILE 30 HG12 0.04 -0.01 -0.08 -0.04 1.49 1.40 1jcuA4 ILE 30 HG13 -0.06 -0.01 -0.07 -0.04 1.21 1.03 1jcuA4 ILE 30 HG23 -0.22 0.04 -0.02 -0.04 0.93 0.68 1jcuA4 ILE 30 HD13 -0.05 0.05 -0.06 -0.04 0.88 0.78 1jcuA4 TYR 31 H -0.21 0.61 0.03 -0.55 8.29 8.17 1jcuA4 TYR 31 HA -0.11 0.12 0.60 -0.75 4.56 4.41 1jcuA4 TYR 31 HB2 -0.09 -0.01 -0.39 -0.04 3.06 2.54 1jcuA4 TYR 31 HB3 -0.07 -0.04 -0.19 -0.04 2.98 2.64 1jcuA4 TYR 31 HD2 -0.04 0.11 -0.22 -0.04 7.15 6.96 1jcuA4 TYR 31 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1jcuA4 PRO 32 HA 0.04 0.23 0.67 -0.51 4.44 4.86 1jcuA4 PRO 32 HB2 0.09 0.12 -0.11 -0.04 2.28 2.34 1jcuA4 PRO 32 HB3 0.22 -0.04 -0.06 -0.04 2.02 2.10 1jcuA4 PRO 32 HG2 0.06 0.00 -0.06 -0.04 2.03 1.98 1jcuA4 PRO 32 HG3 0.11 0.02 0.00 -0.04 2.03 2.13 1jcuA4 PRO 32 HD2 -0.05 0.11 0.08 -0.04 3.68 3.78 1jcuA4 PRO 32 HD3 -0.13 0.12 0.05 -0.04 3.65 3.65 1jcuA4 THR 33 H 0.03 0.32 0.02 -0.55 8.28 8.10 1jcuA4 THR 33 HA 0.03 0.28 0.72 -0.75 4.39 4.67 1jcuA4 THR 33 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 1jcuA4 THR 33 HG23 -0.03 0.01 0.02 -0.04 1.22 1.19 1jcuA4 ASP 34 H -0.03 0.09 0.09 -0.55 8.40 8.01 1jcuA4 ASP 34 HA -0.01 -0.14 0.42 -0.75 4.63 4.15 1jcuA4 ASP 34 HB2 -0.06 0.03 0.04 -0.04 2.71 2.67 1jcuA4 ASP 34 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 1jcuA4 THR 35 H -0.00 -0.21 -0.67 -0.55 8.28 6.84 1jcuA4 THR 35 HA 0.01 0.34 0.68 -0.75 4.39 4.67 1jcuA4 THR 35 HB 0.00 0.11 0.04 -0.04 4.32 4.43 1jcuA4 THR 35 HG23 0.01 -0.04 -0.03 -0.04 1.22 1.12 1jcuA4 ILE 36 H 0.03 0.06 -0.03 -0.55 8.25 7.77 1jcuA4 ILE 36 HA 0.06 0.24 0.82 -0.75 4.18 4.55 1jcuA4 ILE 36 HB 0.08 0.04 0.16 -0.04 1.89 2.12 1jcuA4 ILE 36 HG12 0.03 0.32 -0.05 -0.04 1.49 1.75 1jcuA4 ILE 36 HG13 0.04 -0.11 0.00 -0.04 1.21 1.10 1jcuA4 ILE 36 HG23 0.04 0.02 0.10 -0.04 0.93 1.06 1jcuA4 ILE 36 HD13 0.03 0.00 0.02 -0.04 0.88 0.89 1jcuA4 TYR 37 H 0.18 0.18 0.11 -0.55 8.29 8.20 1jcuA4 TYR 37 HA 0.01 -0.04 0.43 -0.75 4.56 4.20 1jcuA4 TYR 37 HB2 0.00 -0.03 0.09 -0.04 3.06 3.08 1jcuA4 TYR 37 HB3 0.01 0.12 0.12 -0.04 2.98 3.18 1jcuA4 TYR 37 HD2 -0.00 -0.08 0.01 -0.04 7.15 7.04 1jcuA4 TYR 37 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.72 1jcuA4 GLY 38 H -0.23 0.08 -0.08 -0.55 8.43 7.65 1jcuA4 GLY 38 HA2 -0.03 0.12 0.90 -0.51 4.01 4.49 1jcuA4 GLY 38 HA3 -0.04 0.13 0.31 -0.51 4.01 3.90 1jcuA4 LEU 39 H -0.03 0.09 0.12 -0.55 8.37 8.01 1jcuA4 LEU 39 HA -0.07 0.15 1.09 -0.75 4.35 4.77 1jcuA4 LEU 39 HB2 -0.01 0.29 0.20 -0.04 1.64 2.08 1jcuA4 LEU 39 HB3 -0.01 -0.02 -0.14 -0.04 1.64 1.43 1jcuA4 LEU 39 HG -0.03 0.02 -0.05 -0.04 1.64 1.54 1jcuA4 LEU 39 HD13 -0.03 -0.03 -0.26 -0.04 0.93 0.58 1jcuA4 LEU 39 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.72 1jcuA4 GLY 40 H -0.00 0.78 0.31 -0.55 8.43 8.97 1jcuA4 GLY 40 HA2 -0.00 0.61 0.96 -0.51 4.01 5.06 1jcuA4 GLY 40 HA3 0.02 -0.08 0.29 -0.51 4.01 3.72 1jcuA4 VAL 41 H 0.01 0.26 0.27 -0.55 8.24 8.23 1jcuA4 VAL 41 HA 0.01 0.18 0.69 -0.75 4.13 4.26 1jcuA4 VAL 41 HB 0.01 -0.04 -0.19 -0.04 2.12 1.87 1jcuA4 VAL 41 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 1jcuA4 VAL 41 HG23 0.01 0.01 0.16 -0.04 0.95 1.08 1jcuA4 ASN 42 H -0.00 0.18 0.14 -0.55 8.53 8.30 1jcuA4 ASN 42 HA -0.00 0.15 0.45 -0.75 4.76 4.60 1jcuA4 ASN 42 HB2 -0.02 -0.08 0.13 -0.04 2.88 2.87 1jcuA4 ASN 42 HB3 -0.04 0.01 -0.05 -0.04 2.79 2.67 1jcuA4 ASN 42 HD21 -0.11 0.01 0.01 -0.04 7.03 6.89 1jcuA4 ASN 42 HD22 -0.09 0.03 0.00 -0.04 7.74 7.64 1jcuA4 ALA 43 H 0.03 0.34 0.20 -0.55 8.40 8.42 1jcuA4 ALA 43 HA 0.03 0.07 0.33 -0.75 4.34 4.02 1jcuA4 ALA 43 HB3 0.06 0.01 -0.11 -0.04 1.41 1.33 1jcuA4 LEU 44 H 0.03 0.13 -0.09 -0.55 8.37 7.89 1jcuA4 LEU 44 HA 0.02 0.17 0.48 -0.75 4.35 4.26 1jcuA4 LEU 44 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1jcuA4 LEU 44 HB3 0.00 -0.01 0.20 -0.04 1.64 1.80 1jcuA4 LEU 44 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1jcuA4 LEU 44 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1jcuA4 LEU 44 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1jcuA4 ASP 45 H 0.01 0.49 -1.02 -0.55 8.40 7.33 1jcuA4 ASP 45 HA -0.01 0.21 0.88 -0.75 4.63 4.95 1jcuA4 ASP 45 HB2 -0.01 0.20 -0.05 -0.04 2.71 2.81 1jcuA4 ASP 45 HB3 -0.00 -0.24 -0.03 -0.04 2.70 2.39 1jcuA4 GLU 46 H -0.00 0.21 0.16 -0.55 8.60 8.43 1jcuA4 GLU 46 HA 0.01 0.16 0.53 -0.75 4.29 4.23 1jcuA4 GLU 46 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 1jcuA4 GLU 46 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1jcuA4 GLU 46 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1jcuA4 GLU 46 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1jcuA4 ASP 47 H 0.00 0.10 -0.08 -0.55 8.40 7.88 1jcuA4 ASP 47 HA 0.01 0.10 0.36 -0.75 4.63 4.35 1jcuA4 ASP 47 HB2 0.00 0.04 0.01 -0.04 2.71 2.73 1jcuA4 ASP 47 HB3 0.01 0.02 -0.13 -0.04 2.70 2.56 1jcuA4 ALA 48 H 0.01 0.12 -0.65 -0.55 8.40 7.34 1jcuA4 ALA 48 HA 0.02 0.03 0.37 -0.75 4.34 4.01 1jcuA4 ALA 48 HB3 0.02 0.10 0.02 -0.04 1.41 1.52 1jcuA4 VAL 49 H 0.03 0.22 -0.27 -0.55 8.24 7.67 1jcuA4 VAL 49 HA 0.06 0.14 0.43 -0.75 4.13 4.01 1jcuA4 VAL 49 HB 0.04 0.07 0.16 -0.04 2.12 2.34 1jcuA4 VAL 49 HG13 0.08 -0.00 -0.03 -0.04 0.97 0.97 1jcuA4 VAL 49 HG23 0.03 0.02 0.06 -0.04 0.95 1.01 1jcuA4 ARG 50 H 0.04 0.43 -0.09 -0.55 8.46 8.28 1jcuA4 ARG 50 HA 0.06 0.07 0.39 -0.75 4.34 4.11 1jcuA4 ARG 50 HB2 0.02 0.04 0.11 -0.04 1.90 2.04 1jcuA4 ARG 50 HB3 0.02 0.01 -0.07 -0.04 1.80 1.73 1jcuA4 ARG 50 HG2 -0.02 0.00 0.01 -0.04 1.67 1.63 1jcuA4 ARG 50 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 1jcuA4 ARG 50 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1jcuA4 ARG 50 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1jcuA4 ARG 51 H 0.04 0.45 -0.25 -0.55 8.46 8.15 1jcuA4 ARG 51 HA 0.05 0.02 0.37 -0.75 4.34 4.03 1jcuA4 ARG 51 HB2 0.03 0.15 0.12 -0.04 1.90 2.17 1jcuA4 ARG 51 HB3 0.03 -0.05 -0.07 -0.04 1.80 1.67 1jcuA4 ARG 51 HG2 0.03 0.00 0.01 -0.04 1.67 1.67 1jcuA4 ARG 51 HG3 0.02 -0.05 -0.06 -0.04 1.67 1.54 1jcuA4 ARG 51 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 1jcuA4 ARG 51 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 1jcuA4 LEU 52 H 0.07 0.36 -0.53 -0.55 8.37 7.71 1jcuA4 LEU 52 HA 0.03 -0.03 0.43 -0.75 4.35 4.02 1jcuA4 LEU 52 HB2 0.05 0.27 0.26 -0.04 1.64 2.19 1jcuA4 LEU 52 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 1jcuA4 LEU 52 HG 0.02 0.05 -0.00 -0.04 1.64 1.66 1jcuA4 LEU 52 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1jcuA4 LEU 52 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1jcuA4 PHE 53 H 0.21 0.47 -0.13 -0.55 8.34 8.34 1jcuA4 PHE 53 HA 0.01 0.25 0.36 -0.75 4.62 4.49 1jcuA4 PHE 53 HB2 0.01 0.09 0.15 -0.04 3.15 3.35 1jcuA4 PHE 53 HB3 0.01 -0.03 -0.05 -0.04 3.06 2.95 1jcuA4 PHE 53 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.20 1jcuA4 PHE 53 HE2 0.01 -0.05 -0.06 -0.04 7.38 7.24 1jcuA4 PHE 53 HZ 0.01 -0.05 -0.00 -0.04 7.32 7.24 1jcuA4 ARG 54 H 0.12 0.18 -0.85 -0.55 8.46 7.36 1jcuA4 ARG 54 HA 0.11 0.04 0.45 -0.75 4.34 4.19 1jcuA4 ARG 54 HB2 0.06 0.25 0.20 -0.04 1.90 2.38 1jcuA4 ARG 54 HB3 0.05 -0.06 -0.02 -0.04 1.80 1.73 1jcuA4 ARG 54 HG2 0.09 0.10 -0.03 -0.04 1.67 1.79 1jcuA4 ARG 54 HG3 0.05 -0.07 -0.03 -0.04 1.67 1.58 1jcuA4 ARG 54 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.17 1jcuA4 ARG 54 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 1jcuA4 VAL 55 H 0.04 0.38 0.08 -0.55 8.24 8.19 1jcuA4 VAL 55 HA 0.03 0.01 0.50 -0.75 4.13 3.92 1jcuA4 VAL 55 HB 0.02 0.06 0.05 -0.04 2.12 2.20 1jcuA4 VAL 55 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1jcuA4 VAL 55 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.94 1jcuA4 LYS 56 H -0.01 0.44 -0.02 -0.55 8.42 8.28 1jcuA4 LYS 56 HA -0.03 0.04 0.50 -0.75 4.32 4.07 1jcuA4 LYS 56 HB2 -0.05 0.33 0.12 -0.04 1.87 2.22 1jcuA4 LYS 56 HB3 -0.11 -0.04 -0.06 -0.04 1.79 1.54 1jcuA4 LYS 56 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.30 1jcuA4 LYS 56 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 1jcuA4 LYS 56 HD2 -0.05 0.08 0.01 -0.04 1.69 1.69 1jcuA4 LYS 56 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.60 1jcuA4 LYS 56 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 1jcuA4 LYS 56 HE3 -0.01 -0.08 0.02 -0.04 2.99 2.88 1jcuA4 GLY 57 H -0.03 0.05 -0.90 -0.55 8.43 7.01 1jcuA4 GLY 57 HA2 0.02 0.21 0.30 -0.51 4.01 4.02 1jcuA4 GLY 57 HA3 -0.05 -0.06 0.36 -0.51 4.01 3.75 1jcuA4 ARG 58 H -0.08 0.11 0.12 -0.55 8.46 8.06 1jcuA4 ARG 58 HA -0.77 0.15 0.82 -0.75 4.34 3.79 1jcuA4 ARG 58 HB2 0.04 -0.02 0.13 -0.04 1.90 2.01 1jcuA4 ARG 58 HB3 0.22 0.00 0.06 -0.04 1.80 2.05 1jcuA4 ARG 58 HG2 -0.01 0.03 0.22 -0.04 1.67 1.86 1jcuA4 ARG 58 HG3 0.03 -0.02 0.13 -0.04 1.67 1.77 1jcuA4 ARG 58 HD2 0.06 -0.02 0.05 -0.04 3.22 3.27 1jcuA4 ARG 58 HD3 0.15 0.01 0.03 -0.04 3.22 3.37 1jcuA4 SER 59 H -0.43 0.32 -0.19 -0.55 8.46 7.62 1jcuA4 SER 59 HA -0.05 0.12 0.78 -0.75 4.49 4.58 1jcuA4 SER 59 HB2 -0.08 0.06 0.18 -0.04 3.95 4.07 1jcuA4 SER 59 HB3 -0.04 -0.08 0.14 -0.04 3.93 3.91 1jcuA4 PRO 60 HA -0.03 0.20 0.37 -0.51 4.44 4.47 1jcuA4 PRO 60 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 1jcuA4 PRO 60 HB3 0.05 0.04 0.07 -0.04 2.02 2.14 1jcuA4 PRO 60 HG2 0.08 0.02 -0.02 -0.04 2.03 2.08 1jcuA4 PRO 60 HG3 0.06 0.04 -0.00 -0.04 2.03 2.08 1jcuA4 PRO 60 HD2 0.04 0.11 -0.00 -0.04 3.68 3.78 1jcuA4 PRO 60 HD3 -0.08 0.07 -0.36 -0.04 3.65 3.25 1jcuA4 HIS 61 H 0.07 -0.00 -0.81 -0.55 8.41 7.13 1jcuA4 HIS 61 HA -0.01 0.18 0.89 -0.75 4.63 4.94 1jcuA4 HIS 61 HB2 -0.01 -0.03 -0.01 -0.04 3.26 3.16 1jcuA4 HIS 61 HB3 -0.01 0.04 -0.10 -0.04 3.20 3.08 1jcuA4 HIS 61 HD2 0.00 -0.03 -0.07 -0.04 6.97 6.83 1jcuA4 HIS 61 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 1jcuA4 LYS 62 H 0.04 0.14 -0.04 -0.55 8.42 8.01 1jcuA4 LYS 62 HA 0.04 0.11 0.70 -0.75 4.32 4.42 1jcuA4 LYS 62 HB2 0.01 -0.09 0.15 -0.04 1.87 1.90 1jcuA4 LYS 62 HB3 -0.00 0.15 0.02 -0.04 1.79 1.92 1jcuA4 LYS 62 HG2 0.00 -0.01 0.00 -0.04 1.46 1.42 1jcuA4 LYS 62 HG3 0.02 0.03 0.04 -0.04 1.46 1.52 1jcuA4 LYS 62 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 1jcuA4 LYS 62 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1jcuA4 LYS 62 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1jcuA4 LYS 62 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1jcuA4 PRO 63 HA -0.00 0.17 -0.04 -0.51 4.44 4.06 1jcuA4 PRO 63 HB2 0.01 -0.16 -0.14 -0.04 2.28 1.95 1jcuA4 PRO 63 HB3 0.01 0.41 0.24 -0.04 2.02 2.64 1jcuA4 PRO 63 HG2 0.01 -0.11 -0.04 -0.04 2.03 1.85 1jcuA4 PRO 63 HG3 0.01 0.11 0.14 -0.04 2.03 2.25 1jcuA4 PRO 63 HD2 0.02 0.01 0.13 -0.04 3.68 3.80 1jcuA4 PRO 63 HD3 0.03 0.16 0.32 -0.04 3.65 4.12 1jcuA4 VAL 64 H 0.01 0.30 0.23 -0.55 8.24 8.22 1jcuA4 VAL 64 HA 0.00 0.16 0.95 -0.75 4.13 4.49 1jcuA4 VAL 64 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 1jcuA4 VAL 64 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1jcuA4 VAL 64 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 1jcuA4 SER 65 H 0.01 0.19 0.19 -0.55 8.46 8.31 1jcuA4 SER 65 HA 0.01 0.13 0.88 -0.75 4.49 4.75 1jcuA4 SER 65 HB2 0.01 0.17 0.12 -0.04 3.95 4.20 1jcuA4 SER 65 HB3 0.01 -0.06 -0.09 -0.04 3.93 3.75 1jcuA4 ILE 66 H 0.01 0.68 0.21 -0.55 8.25 8.60 1jcuA4 ILE 66 HA 0.00 0.06 1.08 -0.75 4.18 4.57 1jcuA4 ILE 66 HB 0.01 0.06 0.23 -0.04 1.89 2.15 1jcuA4 ILE 66 HG12 0.03 0.20 0.14 -0.04 1.49 1.81 1jcuA4 ILE 66 HG13 -0.00 -0.14 0.01 -0.04 1.21 1.04 1jcuA4 ILE 66 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 1jcuA4 ILE 66 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.74 1jcuA4 CYS 67 H -0.02 0.66 0.27 -0.55 8.50 8.87 1jcuA4 CYS 67 HA -0.04 0.28 1.10 -0.75 4.58 5.17 1jcuA4 CYS 67 HB2 -0.03 -0.02 -0.06 -0.04 2.97 2.81 1jcuA4 CYS 67 HB3 -0.06 0.01 -0.07 -0.04 2.97 2.82 1jcuA4 VAL 68 H -0.05 0.38 0.15 -0.55 8.24 8.16 1jcuA4 VAL 68 HA -0.09 0.29 0.68 -0.75 4.13 4.24 1jcuA4 VAL 68 HB -0.11 -0.02 -0.27 -0.04 2.12 1.67 1jcuA4 VAL 68 HG13 -0.07 -0.04 -0.35 -0.04 0.97 0.47 1jcuA4 VAL 68 HG23 -0.21 0.10 -0.06 -0.04 0.95 0.74 1jcuA4 SER 69 H -0.10 0.25 -0.07 -0.55 8.46 8.00 1jcuA4 SER 69 HA -0.06 0.14 0.70 -0.75 4.49 4.51 1jcuA4 SER 69 HB2 -0.07 0.28 0.15 -0.04 3.95 4.27 1jcuA4 SER 69 HB3 -0.07 -0.07 0.14 -0.04 3.93 3.89 1jcuA4 CYS 70 H -0.07 0.19 0.10 -0.55 8.50 8.16 1jcuA4 CYS 70 HA -0.03 0.20 0.38 -0.75 4.58 4.36 1jcuA4 CYS 70 HB2 -0.04 0.03 -0.28 -0.04 2.97 2.64 1jcuA4 CYS 70 HB3 -0.03 -0.24 -0.01 -0.04 2.97 2.66 1jcuA4 VAL 71 H -0.02 0.24 0.09 -0.55 8.24 8.00 1jcuA4 VAL 71 HA -0.02 0.15 0.34 -0.75 4.13 3.85 1jcuA4 VAL 71 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 1jcuA4 VAL 71 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1jcuA4 VAL 71 HG23 -0.00 0.02 0.01 -0.04 0.95 0.93 1jcuA4 ASP 72 H -0.02 0.03 -0.33 -0.55 8.40 7.53 1jcuA4 ASP 72 HA -0.00 0.11 0.36 -0.75 4.63 4.35 1jcuA4 ASP 72 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 1jcuA4 ASP 72 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.58 1jcuA4 GLU 73 H -0.06 0.13 -0.45 -0.55 8.60 7.68 1jcuA4 GLU 73 HA -0.08 0.09 0.55 -0.75 4.29 4.10 1jcuA4 GLU 73 HB2 -0.10 -0.17 0.24 -0.04 2.09 2.01 1jcuA4 GLU 73 HB3 -0.17 0.30 0.19 -0.04 1.99 2.27 1jcuA4 GLU 73 HG2 -0.08 -0.14 0.14 -0.04 2.34 2.22 1jcuA4 GLU 73 HG3 -0.09 0.23 0.14 -0.04 2.34 2.57 1jcuA4 ILE 74 H -0.08 0.17 -0.46 -0.55 8.25 7.33 1jcuA4 ILE 74 HA -0.44 0.21 0.85 -0.75 4.18 4.04 1jcuA4 ILE 74 HB 0.04 -0.12 0.17 -0.04 1.89 1.93 1jcuA4 ILE 74 HG12 -0.09 -0.05 -0.12 -0.04 1.49 1.18 1jcuA4 ILE 74 HG13 -0.06 0.12 0.12 -0.04 1.21 1.35 1jcuA4 ILE 74 HG23 -0.43 0.01 -0.12 -0.04 0.93 0.34 1jcuA4 ILE 74 HD13 0.01 -0.04 0.00 -0.04 0.88 0.81 1jcuA4 PRO 75 HA 0.08 0.14 0.45 -0.51 4.44 4.59 1jcuA4 PRO 75 HB2 0.07 -0.02 0.09 -0.04 2.28 2.38 1jcuA4 PRO 75 HB3 0.06 0.05 0.11 -0.04 2.02 2.20 1jcuA4 PRO 75 HG2 0.19 -0.18 0.13 -0.04 2.03 2.13 1jcuA4 PRO 75 HG3 0.08 0.09 0.08 -0.04 2.03 2.24 1jcuA4 PRO 75 HD2 0.19 0.34 -0.16 -0.04 3.68 4.00 1jcuA4 PRO 75 HD3 0.04 0.41 -0.39 -0.04 3.65 3.67 1jcuA4 ARG 76 H 0.16 0.19 0.05 -0.55 8.46 8.30 1jcuA4 ARG 76 HA -0.00 0.10 0.41 -0.75 4.34 4.10 1jcuA4 ARG 76 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 1jcuA4 ARG 76 HB3 -0.24 0.03 0.04 -0.04 1.80 1.60 1jcuA4 ARG 76 HG2 -0.11 -0.02 0.07 -0.04 1.67 1.58 1jcuA4 ARG 76 HG3 -0.06 0.00 0.10 -0.04 1.67 1.68 1jcuA4 ARG 76 HD2 -0.03 0.00 0.03 -0.04 3.22 3.18 1jcuA4 ARG 76 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.14 1jcuA4 PHE 77 H 0.33 0.13 -1.42 -0.55 8.34 6.83 1jcuA4 PHE 77 HA 0.01 0.10 0.77 -0.75 4.62 4.75 1jcuA4 PHE 77 HB2 0.00 0.08 -0.01 -0.04 3.15 3.18 1jcuA4 PHE 77 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.97 1jcuA4 PHE 77 HD2 0.01 -0.11 -0.14 -0.04 7.28 6.99 1jcuA4 PHE 77 HE2 0.02 -0.04 0.04 -0.04 7.38 7.37 1jcuA4 PHE 77 HZ 0.03 0.01 0.05 -0.04 7.32 7.36 1jcuA4 SER 78 H 0.17 0.48 0.11 -0.55 8.46 8.68 1jcuA4 SER 78 HA 0.06 0.07 0.84 -0.75 4.49 4.71 1jcuA4 SER 78 HB2 0.05 0.12 0.06 -0.04 3.95 4.14 1jcuA4 SER 78 HB3 0.08 -0.05 -0.17 -0.04 3.93 3.75 1jcuA4 ARG 79 H 0.03 0.34 -0.05 -0.55 8.46 8.23 1jcuA4 ARG 79 HA 0.03 0.26 0.97 -0.75 4.34 4.84 1jcuA4 ARG 79 HB2 0.01 0.00 -0.02 -0.04 1.90 1.86 1jcuA4 ARG 79 HB3 0.02 -0.01 -0.11 -0.04 1.80 1.65 1jcuA4 ARG 79 HG2 0.02 -0.05 -0.42 -0.04 1.67 1.17 1jcuA4 ARG 79 HG3 0.01 -0.08 -0.02 -0.04 1.67 1.55 1jcuA4 ARG 79 HD2 0.01 -0.08 -0.25 -0.04 3.22 2.86 1jcuA4 ARG 79 HD3 0.01 0.19 -0.11 -0.04 3.22 3.27 1jcuA4 PRO 80 HA 0.01 0.22 0.64 -0.51 4.44 4.80 1jcuA4 PRO 80 HB2 0.01 -0.05 0.12 -0.04 2.28 2.32 1jcuA4 PRO 80 HB3 0.02 0.07 0.00 -0.04 2.02 2.06 1jcuA4 PRO 80 HG2 0.01 -0.02 -0.09 -0.04 2.03 1.89 1jcuA4 PRO 80 HG3 0.02 0.08 -0.03 -0.04 2.03 2.05 1jcuA4 PRO 80 HD2 0.02 0.03 0.12 -0.04 3.68 3.81 1jcuA4 PRO 80 HD3 0.03 0.41 0.04 -0.04 3.65 4.09 1jcuA4 SER 81 H 0.01 0.20 0.15 -0.55 8.46 8.27 1jcuA4 SER 81 HA 0.01 0.25 0.89 -0.75 4.49 4.88 1jcuA4 SER 81 HB2 0.01 0.19 0.01 -0.04 3.95 4.11 1jcuA4 SER 81 HB3 0.00 -0.28 -0.07 -0.04 3.93 3.55 1jcuA4 GLY 82 H 0.00 0.17 0.13 -0.55 8.43 8.19 1jcuA4 GLY 82 HA2 0.00 0.19 0.46 -0.51 4.01 4.15 1jcuA4 GLY 82 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 1jcuA4 ASP 83 H 0.00 0.14 0.09 -0.55 8.40 8.08 1jcuA4 ASP 83 HA 0.00 0.12 0.38 -0.75 4.63 4.37 1jcuA4 ASP 83 HB2 -0.00 0.09 -0.01 -0.04 2.71 2.75 1jcuA4 ASP 83 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 1jcuA4 ALA 84 H 0.00 -0.04 -0.58 -0.55 8.40 7.24 1jcuA4 ALA 84 HA 0.00 0.16 0.33 -0.75 4.34 4.08 1jcuA4 ALA 84 HB3 0.00 0.00 -0.16 -0.04 1.41 1.21 1jcuA4 MET 85 H 0.00 0.35 -0.40 -0.55 8.47 7.87 1jcuA4 MET 85 HA 0.01 0.04 0.43 -0.75 4.52 4.24 1jcuA4 MET 85 HB2 0.00 0.26 0.28 -0.04 2.15 2.66 1jcuA4 MET 85 HB3 0.00 -0.07 0.02 -0.04 2.03 1.95 1jcuA4 MET 85 HG2 0.01 -0.01 0.08 -0.04 2.63 2.67 1jcuA4 MET 85 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 1jcuA4 MET 85 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 1jcuA4 GLU 86 H 0.00 0.26 -0.58 -0.55 8.60 7.73 1jcuA4 GLU 86 HA 0.00 0.07 0.46 -0.75 4.29 4.07 1jcuA4 GLU 86 HB2 -0.00 0.18 0.16 -0.04 2.09 2.39 1jcuA4 GLU 86 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 1jcuA4 GLU 86 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 1jcuA4 GLU 86 HG3 -0.00 -0.12 0.07 -0.04 2.34 2.25 1jcuA4 LEU 87 H -0.00 0.34 -0.08 -0.55 8.37 8.07 1jcuA4 LEU 87 HA -0.01 0.04 0.36 -0.75 4.35 3.98 1jcuA4 LEU 87 HB2 -0.01 0.01 0.13 -0.04 1.64 1.74 1jcuA4 LEU 87 HB3 -0.01 0.12 0.09 -0.04 1.64 1.80 1jcuA4 LEU 87 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1jcuA4 LEU 87 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.65 1jcuA4 LEU 87 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.87 1jcuA4 MET 88 H 0.00 0.28 -0.36 -0.55 8.47 7.84 1jcuA4 MET 88 HA 0.00 0.08 0.43 -0.75 4.52 4.28 1jcuA4 MET 88 HB2 0.01 0.06 0.05 -0.04 2.15 2.23 1jcuA4 MET 88 HB3 0.01 0.04 -0.02 -0.04 2.03 2.03 1jcuA4 MET 88 HG2 0.02 0.01 -0.07 -0.04 2.63 2.55 1jcuA4 MET 88 HG3 0.04 0.02 -0.14 -0.04 2.56 2.44 1jcuA4 MET 88 HE3 0.09 0.01 -0.13 -0.04 2.10 2.03 1jcuA4 GLU 89 H 0.01 0.49 -0.15 -0.55 8.60 8.41 1jcuA4 GLU 89 HA 0.02 -0.01 0.29 -0.75 4.29 3.83 1jcuA4 GLU 89 HB2 0.00 0.13 0.21 -0.04 2.09 2.39 1jcuA4 GLU 89 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1jcuA4 GLU 89 HG2 0.01 -0.08 0.06 -0.04 2.34 2.29 1jcuA4 GLU 89 HG3 0.00 0.10 0.07 -0.04 2.34 2.47 1jcuA4 ARG 90 H 0.00 0.13 -1.11 -0.55 8.46 6.93 1jcuA4 ARG 90 HA 0.01 0.02 0.49 -0.75 4.34 4.10 1jcuA4 ARG 90 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.84 1jcuA4 ARG 90 HB3 -0.01 0.33 0.10 -0.04 1.80 2.17 1jcuA4 ARG 90 HG2 -0.02 0.03 -0.30 -0.04 1.67 1.34 1jcuA4 ARG 90 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 1jcuA4 ARG 90 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1jcuA4 ARG 90 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1jcuA4 ILE 91 H 0.01 0.33 -0.12 -0.55 8.25 7.92 1jcuA4 ILE 91 HA 0.07 0.16 0.83 -0.75 4.18 4.49 1jcuA4 ILE 91 HB -0.03 -0.05 0.17 -0.04 1.89 1.94 1jcuA4 ILE 91 HG12 -0.07 0.04 0.08 -0.04 1.49 1.49 1jcuA4 ILE 91 HG13 0.00 0.17 0.09 -0.04 1.21 1.44 1jcuA4 ILE 91 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.69 1jcuA4 ILE 91 HD13 -0.32 -0.04 -0.02 -0.04 0.88 0.46 1jcuA4 LEU 92 H 0.06 0.32 -0.46 -0.55 8.37 7.74 1jcuA4 LEU 92 HA 0.08 0.05 0.84 -0.75 4.35 4.57 1jcuA4 LEU 92 HB2 0.05 0.09 -0.25 -0.04 1.64 1.49 1jcuA4 LEU 92 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 1jcuA4 LEU 92 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1jcuA4 LEU 92 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 1jcuA4 LEU 92 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 1jcuA4 PRO 93 HA 0.00 0.07 0.38 -0.51 4.44 4.38 1jcuA4 PRO 93 HB2 -0.06 0.01 0.11 -0.04 2.28 2.30 1jcuA4 PRO 93 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1jcuA4 PRO 93 HG2 -0.03 -0.04 -0.07 -0.04 2.03 1.85 1jcuA4 PRO 93 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1jcuA4 PRO 93 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1jcuA4 PRO 93 HD3 -0.00 0.07 0.23 -0.04 3.65 3.90 1jcuA4 GLY 94 H -0.12 0.50 0.23 -0.55 8.43 8.49 1jcuA4 GLY 94 HA2 -0.30 -0.02 0.28 -0.51 4.01 3.47 1jcuA4 GLY 94 HA3 -0.65 0.22 0.60 -0.51 4.01 3.68 1jcuA4 PRO 95 HA -0.20 0.06 0.41 -0.51 4.44 4.20 1jcuA4 PRO 95 HB2 -0.10 0.05 0.17 -0.04 2.28 2.36 1jcuA4 PRO 95 HB3 -0.13 -0.13 0.06 -0.04 2.02 1.78 1jcuA4 PRO 95 HG2 -0.18 0.01 -0.07 -0.04 2.03 1.75 1jcuA4 PRO 95 HG3 -0.12 0.06 -0.01 -0.04 2.03 1.92 1jcuA4 PRO 95 HD2 -1.08 0.18 0.11 -0.04 3.68 2.85 1jcuA4 PRO 95 HD3 -0.31 0.09 0.14 -0.04 3.65 3.52 1jcuA4 TYR 96 H -0.49 0.39 -0.87 -0.55 8.29 6.77 1jcuA4 TYR 96 HA 0.00 0.21 0.99 -0.75 4.56 5.00 1jcuA4 TYR 96 HB2 -0.00 0.09 -0.13 -0.04 3.06 2.98 1jcuA4 TYR 96 HB3 -0.00 -0.08 -0.04 -0.04 2.98 2.81 1jcuA4 TYR 96 HD2 -0.00 0.08 -0.15 -0.04 7.15 7.04 1jcuA4 TYR 96 HE2 -0.00 0.12 -0.05 -0.04 6.85 6.88 1jcuA4 THR 97 H 0.11 0.39 0.22 -0.55 8.28 8.45 1jcuA4 THR 97 HA 0.04 0.16 0.73 -0.75 4.39 4.56 1jcuA4 THR 97 HB 0.04 -0.11 0.08 -0.04 4.32 4.29 1jcuA4 THR 97 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1jcuA4 VAL 98 H 0.03 0.40 0.18 -0.55 8.24 8.30 1jcuA4 VAL 98 HA 0.03 0.15 1.04 -0.75 4.13 4.60 1jcuA4 VAL 98 HB 0.02 0.03 0.25 -0.04 2.12 2.37 1jcuA4 VAL 98 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 1jcuA4 VAL 98 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 1jcuA4 VAL 99 H 0.02 0.54 0.36 -0.55 8.24 8.61 1jcuA4 VAL 99 HA 0.02 0.24 0.91 -0.75 4.13 4.54 1jcuA4 VAL 99 HB 0.01 -0.10 0.17 -0.04 2.12 2.17 1jcuA4 VAL 99 HG13 0.01 0.01 -0.26 -0.04 0.97 0.69 1jcuA4 VAL 99 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1jcuA4 LEU 100 H 0.02 0.62 0.34 -0.55 8.37 8.79 1jcuA4 LEU 100 HA 0.01 0.20 0.75 -0.75 4.35 4.56 1jcuA4 LEU 100 HB2 0.02 0.04 0.04 -0.04 1.64 1.71 1jcuA4 LEU 100 HB3 0.02 -0.07 0.22 -0.04 1.64 1.77 1jcuA4 LEU 100 HG 0.01 0.04 -0.55 -0.04 1.64 1.10 1jcuA4 LEU 100 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 1jcuA4 LEU 100 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1jcuA4 GLU 101 H 0.01 0.22 0.23 -0.55 8.60 8.52 1jcuA4 GLU 101 HA 0.01 0.15 0.71 -0.75 4.29 4.41 1jcuA4 GLU 101 HB2 0.01 0.15 0.25 -0.04 2.09 2.46 1jcuA4 GLU 101 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1jcuA4 GLU 101 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 1jcuA4 GLU 101 HG3 0.01 0.03 0.12 -0.04 2.34 2.45 1jcuA4 ARG 102 H 0.01 0.35 0.29 -0.55 8.46 8.56 1jcuA4 ARG 102 HA 0.02 0.15 1.00 -0.75 4.34 4.76 1jcuA4 ARG 102 HB2 0.02 0.01 -0.09 -0.04 1.90 1.79 1jcuA4 ARG 102 HB3 0.01 0.00 -0.33 -0.04 1.80 1.45 1jcuA4 ARG 102 HG2 0.00 0.14 -0.43 -0.04 1.67 1.34 1jcuA4 ARG 102 HG3 0.00 -0.01 -0.08 -0.04 1.67 1.54 1jcuA4 ARG 102 HD2 0.00 -0.12 -0.07 -0.04 3.22 2.99 1jcuA4 ARG 102 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 1jcuA4 ASN 103 H 0.02 0.28 0.08 -0.55 8.53 8.36 1jcuA4 ASN 103 HA 0.00 0.11 0.35 -0.75 4.76 4.47 1jcuA4 ASN 103 HB2 -0.02 -0.19 0.10 -0.04 2.88 2.73 1jcuA4 ASN 103 HB3 0.00 0.08 -0.23 -0.04 2.79 2.60 1jcuA4 ASN 103 HD21 -0.08 -0.08 0.02 -0.04 7.03 6.86 1jcuA4 ASN 103 HD22 -0.10 -0.04 0.01 -0.04 7.74 7.57 1jcuA4 GLU 104 H -0.02 0.16 0.05 -0.55 8.60 8.24 1jcuA4 GLU 104 HA -0.01 0.17 0.40 -0.75 4.29 4.09 1jcuA4 GLU 104 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.16 1jcuA4 GLU 104 HB3 -0.02 -0.03 0.21 -0.04 1.99 2.11 1jcuA4 GLU 104 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1jcuA4 GLU 104 HG3 -0.01 0.06 0.00 -0.04 2.34 2.34 1jcuA4 LEU 105 H -0.01 0.29 -1.24 -0.55 8.37 6.85 1jcuA4 LEU 105 HA -0.02 -0.02 0.40 -0.75 4.35 3.95 1jcuA4 LEU 105 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.55 1jcuA4 LEU 105 HB3 -0.00 0.07 0.06 -0.04 1.64 1.73 1jcuA4 LEU 105 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 1jcuA4 LEU 105 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.71 1jcuA4 LEU 105 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1jcuA4 ILE 106 H -0.02 0.19 0.29 -0.55 8.25 8.16 1jcuA4 ILE 106 HA -0.01 0.08 0.34 -0.75 4.18 3.83 1jcuA4 ILE 106 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 1jcuA4 ILE 106 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.42 1jcuA4 ILE 106 HG13 -0.01 0.24 0.10 -0.04 1.21 1.50 1jcuA4 ILE 106 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1jcuA4 ILE 106 HD13 -0.01 -0.01 0.07 -0.04 0.88 0.88 1jcuA4 PRO 107 HA -0.00 -0.01 0.39 -0.51 4.44 4.31 1jcuA4 PRO 107 HB2 0.00 -0.00 0.11 -0.04 2.28 2.35 1jcuA4 PRO 107 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1jcuA4 PRO 107 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 1jcuA4 PRO 107 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1jcuA4 PRO 107 HD2 -0.01 0.04 0.03 -0.04 3.68 3.70 1jcuA4 PRO 107 HD3 -0.01 0.09 0.18 -0.04 3.65 3.87 1jcuA4 ASP 108 H -0.01 0.14 0.26 -0.55 8.40 8.25 1jcuA4 ASP 108 HA -0.02 0.20 0.55 -0.75 4.63 4.62 1jcuA4 ASP 108 HB2 -0.02 -0.13 0.13 -0.04 2.71 2.65 1jcuA4 ASP 108 HB3 -0.04 0.13 0.08 -0.04 2.70 2.83 1jcuA4 VAL 109 H 0.00 -0.03 -0.45 -0.55 8.24 7.21 1jcuA4 VAL 109 HA 0.02 0.15 0.40 -0.75 4.13 3.94 1jcuA4 VAL 109 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 1jcuA4 VAL 109 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1jcuA4 VAL 109 HG23 0.04 0.01 0.02 -0.04 0.95 0.98 1jcuA4 ILE 110 H 0.01 0.14 -0.42 -0.55 8.25 7.42 1jcuA4 ILE 110 HA 0.02 0.21 0.79 -0.75 4.18 4.44 1jcuA4 ILE 110 HB 0.02 0.05 0.04 -0.04 1.89 1.95 1jcuA4 ILE 110 HG12 0.02 0.08 -0.14 -0.04 1.49 1.41 1jcuA4 ILE 110 HG13 0.02 -0.18 -0.26 -0.04 1.21 0.74 1jcuA4 ILE 110 HG23 0.03 0.00 -0.09 -0.04 0.93 0.83 1jcuA4 ILE 110 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 1jcuA4 THR 111 H 0.00 0.20 0.06 -0.55 8.28 8.00 1jcuA4 THR 111 HA 0.01 0.04 0.48 -0.75 4.39 4.16 1jcuA4 THR 111 HB -0.01 0.13 0.02 -0.04 4.32 4.42 1jcuA4 THR 111 HG23 0.00 0.03 0.04 -0.04 1.22 1.25 1jcuA4 GLY 112 H -0.01 -0.04 -0.73 -0.55 8.43 7.10 1jcuA4 GLY 112 HA2 -0.03 0.10 0.02 -0.51 4.01 3.59 1jcuA4 GLY 112 HA3 -0.02 0.02 -0.03 -0.51 4.01 3.47 1jcuA4 GLY 113 H -0.08 0.09 -0.20 -0.55 8.43 7.69 1jcuA4 GLY 113 HA2 -0.25 0.08 0.66 -0.51 4.01 3.99 1jcuA4 GLY 113 HA3 -0.66 -0.13 0.49 -0.51 4.01 3.21 1jcuA4 SER 114 H -0.04 0.23 -0.39 -0.55 8.46 7.71 1jcuA4 SER 114 HA -0.00 0.13 0.91 -0.75 4.49 4.78 1jcuA4 SER 114 HB2 0.03 0.12 0.09 -0.04 3.95 4.14 1jcuA4 SER 114 HB3 0.01 -0.07 0.03 -0.04 3.93 3.86 1jcuA4 SER 115 H 0.01 0.09 0.09 -0.55 8.46 8.10 1jcuA4 SER 115 HA -0.00 0.27 0.75 -0.75 4.49 4.75 1jcuA4 SER 115 HB2 -0.00 -0.00 0.07 -0.04 3.95 3.97 1jcuA4 SER 115 HB3 0.01 -0.06 0.18 -0.04 3.93 4.02 1jcuA4 ARG 116 H 0.01 0.31 -0.49 -0.55 8.46 7.73 1jcuA4 ARG 116 HA 0.01 0.10 0.89 -0.75 4.34 4.60 1jcuA4 ARG 116 HB2 0.01 -0.10 -0.07 -0.04 1.90 1.71 1jcuA4 ARG 116 HB3 0.01 0.08 -0.04 -0.04 1.80 1.81 1jcuA4 ARG 116 HG2 0.01 0.04 -0.26 -0.04 1.67 1.42 1jcuA4 ARG 116 HG3 0.01 0.11 -0.24 -0.04 1.67 1.51 1jcuA4 ARG 116 HD2 0.01 -0.05 -0.15 -0.04 3.22 2.99 1jcuA4 ARG 116 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.05 1jcuA4 VAL 117 H 0.02 0.63 0.18 -0.55 8.24 8.52 1jcuA4 VAL 117 HA 0.02 0.16 0.84 -0.75 4.13 4.39 1jcuA4 VAL 117 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 1jcuA4 VAL 117 HG13 0.04 0.04 0.01 -0.04 0.97 1.01 1jcuA4 VAL 117 HG23 0.02 0.02 -0.20 -0.04 0.95 0.76 1jcuA4 GLY 118 H 0.02 0.57 0.23 -0.55 8.43 8.70 1jcuA4 GLY 118 HA2 0.02 0.16 0.84 -0.51 4.01 4.52 1jcuA4 GLY 118 HA3 0.01 -0.04 0.23 -0.51 4.01 3.70 1jcuA4 ILE 119 H 0.01 0.45 0.23 -0.55 8.25 8.39 1jcuA4 ILE 119 HA -0.00 0.22 0.77 -0.75 4.18 4.42 1jcuA4 ILE 119 HB 0.01 0.04 0.05 -0.04 1.89 1.94 1jcuA4 ILE 119 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.32 1jcuA4 ILE 119 HG13 0.02 0.03 -0.99 -0.04 1.21 0.22 1jcuA4 ILE 119 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.64 1jcuA4 ILE 119 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 1jcuA4 ARG 120 H -0.01 0.58 0.33 -0.55 8.46 8.80 1jcuA4 ARG 120 HA 0.00 0.16 0.87 -0.75 4.34 4.62 1jcuA4 ARG 120 HB2 -0.02 0.06 -0.08 -0.04 1.90 1.82 1jcuA4 ARG 120 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1jcuA4 ARG 120 HG2 -0.00 -0.06 -0.18 -0.04 1.67 1.39 1jcuA4 ARG 120 HG3 -0.01 0.22 0.09 -0.04 1.67 1.92 1jcuA4 ARG 120 HD2 -0.03 -0.02 -0.15 -0.04 3.22 2.98 1jcuA4 ARG 120 HD3 -0.03 0.01 -0.23 -0.04 3.22 2.93 1jcuA4 VAL 121 H -0.02 0.24 0.13 -0.55 8.24 8.03 1jcuA4 VAL 121 HA -0.05 0.29 0.99 -0.75 4.13 4.61 1jcuA4 VAL 121 HB -0.04 0.07 0.11 -0.04 2.12 2.22 1jcuA4 VAL 121 HG13 -0.04 0.02 -0.33 -0.04 0.97 0.58 1jcuA4 VAL 121 HG23 -0.01 -0.03 0.14 -0.04 0.95 1.01 1jcuA4 PRO 122 HA -0.09 0.10 0.32 -0.51 4.44 4.26 1jcuA4 PRO 122 HB2 -0.06 -0.22 0.04 -0.04 2.28 1.99 1jcuA4 PRO 122 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 1jcuA4 PRO 122 HG2 -0.09 0.00 -0.10 -0.04 2.03 1.81 1jcuA4 PRO 122 HG3 -0.07 0.08 -0.05 -0.04 2.03 1.94 1jcuA4 PRO 122 HD2 -0.06 0.24 0.22 -0.04 3.68 4.04 1jcuA4 PRO 122 HD3 -0.05 0.22 -0.07 -0.04 3.65 3.70 1jcuA4 ASP 123 H -0.06 0.05 0.08 -0.55 8.40 7.91 1jcuA4 ASP 123 HA -0.05 0.26 0.56 -0.75 4.63 4.65 1jcuA4 ASP 123 HB2 -0.05 -0.13 0.08 -0.04 2.71 2.57 1jcuA4 ASP 123 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 1jcuA4 ASP 124 H -0.07 0.02 -0.50 -0.55 8.40 7.30 1jcuA4 ASP 124 HA -0.05 0.14 0.48 -0.75 4.63 4.45 1jcuA4 ASP 124 HB2 -0.14 0.06 -0.01 -0.04 2.71 2.57 1jcuA4 ASP 124 HB3 -0.25 -0.27 -0.05 -0.04 2.70 2.09 1jcuA4 GLU 125 H -0.04 0.30 0.21 -0.55 8.60 8.53 1jcuA4 GLU 125 HA -0.05 0.17 0.31 -0.75 4.29 3.97 1jcuA4 GLU 125 HB2 -0.02 -0.08 0.15 -0.04 2.09 2.09 1jcuA4 GLU 125 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 1jcuA4 GLU 125 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 1jcuA4 GLU 125 HG3 -0.02 0.10 0.13 -0.04 2.34 2.51 1jcuA4 ILE 126 H -0.06 0.13 -0.09 -0.55 8.25 7.68 1jcuA4 ILE 126 HA -0.05 0.10 0.40 -0.75 4.18 3.88 1jcuA4 ILE 126 HB -0.14 0.01 0.02 -0.04 1.89 1.74 1jcuA4 ILE 126 HG12 -0.01 -0.01 0.09 -0.04 1.49 1.52 1jcuA4 ILE 126 HG13 0.03 0.01 0.03 -0.04 1.21 1.23 1jcuA4 ILE 126 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.80 1jcuA4 ILE 126 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 1jcuA4 CYS 127 H -0.23 0.07 -0.33 -0.55 8.50 7.46 1jcuA4 CYS 127 HA -0.18 0.03 0.30 -0.75 4.58 3.98 1jcuA4 CYS 127 HB2 -0.23 0.07 -0.07 -0.04 2.97 2.70 1jcuA4 CYS 127 HB3 -0.19 0.08 -0.06 -0.04 2.97 2.75 1jcuA4 ARG 128 H -0.10 0.21 -0.82 -0.55 8.46 7.20 1jcuA4 ARG 128 HA -0.07 0.12 0.31 -0.75 4.34 3.93 1jcuA4 ARG 128 HB2 -0.06 0.10 0.14 -0.04 1.90 2.04 1jcuA4 ARG 128 HB3 -0.05 -0.06 -0.06 -0.04 1.80 1.58 1jcuA4 ARG 128 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.65 1jcuA4 ARG 128 HG3 -0.07 0.04 -0.11 -0.04 1.67 1.49 1jcuA4 ARG 128 HD2 -0.05 0.04 -0.16 -0.04 3.22 3.01 1jcuA4 ARG 128 HD3 -0.04 -0.08 -0.06 -0.04 3.22 3.00 1jcuA4 ARG 129 H -0.06 0.35 -0.26 -0.55 8.46 7.94 1jcuA4 ARG 129 HA -0.04 0.09 0.51 -0.75 4.34 4.14 1jcuA4 ARG 129 HB2 -0.04 0.11 0.24 -0.04 1.90 2.18 1jcuA4 ARG 129 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.73 1jcuA4 ARG 129 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1jcuA4 ARG 129 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 1jcuA4 ARG 129 HD2 -0.03 0.11 -0.02 -0.04 3.22 3.24 1jcuA4 ARG 129 HD3 -0.02 -0.08 0.00 -0.04 3.22 3.08 1jcuA4 ILE 130 H -0.04 0.31 0.02 -0.55 8.25 7.99 1jcuA4 ILE 130 HA 0.01 0.01 0.38 -0.75 4.18 3.83 1jcuA4 ILE 130 HB -0.02 0.05 -0.01 -0.04 1.89 1.87 1jcuA4 ILE 130 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1jcuA4 ILE 130 HG13 -0.02 0.03 0.09 -0.04 1.21 1.27 1jcuA4 ILE 130 HG23 0.07 0.02 -0.10 -0.04 0.93 0.88 1jcuA4 ILE 130 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1jcuA4 ALA 131 H -0.05 0.26 -0.37 -0.55 8.40 7.69 1jcuA4 ALA 131 HA -0.03 0.32 0.35 -0.75 4.34 4.23 1jcuA4 ALA 131 HB3 -0.07 -0.01 -0.11 -0.04 1.41 1.18 1jcuA4 ALA 132 H -0.07 0.14 -0.80 -0.55 8.40 7.13 1jcuA4 ALA 132 HA -0.10 -0.25 0.43 -0.75 4.34 3.66 1jcuA4 ALA 132 HB3 -0.07 0.01 0.17 -0.04 1.41 1.48 1jcuA4 ARG 133 H -0.10 0.24 -0.18 -0.55 8.46 7.88 1jcuA4 ARG 133 HA -0.19 0.04 0.55 -0.75 4.34 3.98 1jcuA4 ARG 133 HB2 -0.17 0.06 0.23 -0.04 1.90 1.98 1jcuA4 ARG 133 HB3 -0.61 -0.04 0.12 -0.04 1.80 1.22 1jcuA4 ARG 133 HG2 -0.25 -0.04 0.04 -0.04 1.67 1.38 1jcuA4 ARG 133 HG3 -0.15 -0.00 0.00 -0.04 1.67 1.48 1jcuA4 ARG 133 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 1jcuA4 ARG 133 HD3 -0.10 -0.01 0.05 -0.04 3.22 3.11 1jcuA4 PHE 134 H -0.12 0.06 0.14 -0.55 8.34 7.87 1jcuA4 PHE 134 HA 0.05 0.07 0.63 -0.75 4.62 4.61 1jcuA4 PHE 134 HB2 0.00 -0.02 0.09 -0.04 3.15 3.18 1jcuA4 PHE 134 HB3 0.03 0.00 0.07 -0.04 3.06 3.12 1jcuA4 PHE 134 HD2 0.04 0.03 0.05 -0.04 7.28 7.36 1jcuA4 PHE 134 HE2 0.03 -0.02 0.01 -0.04 7.38 7.35 1jcuA4 PHE 134 HZ 0.02 -0.02 0.00 -0.04 7.32 7.28 1jcuA4 PRO 135 HA -0.07 0.26 0.52 -0.51 4.44 4.64 1jcuA4 PRO 135 HB2 0.08 -0.02 0.01 -0.04 2.28 2.31 1jcuA4 PRO 135 HB3 -0.05 0.09 0.10 -0.04 2.02 2.11 1jcuA4 PRO 135 HG2 0.19 -0.16 0.07 -0.04 2.03 2.09 1jcuA4 PRO 135 HG3 0.50 0.05 0.08 -0.04 2.03 2.62 1jcuA4 PRO 135 HD2 0.36 -0.04 0.25 -0.04 3.68 4.20 1jcuA4 PRO 135 HD3 0.36 0.24 0.25 -0.04 3.65 4.46 1jcuA4 VAL 136 H -0.01 0.36 0.31 -0.55 8.24 8.35 1jcuA4 VAL 136 HA 0.02 0.13 0.96 -0.75 4.13 4.48 1jcuA4 VAL 136 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1jcuA4 VAL 136 HG13 -0.01 -0.07 0.04 -0.04 0.97 0.90 1jcuA4 VAL 136 HG23 -0.00 0.03 -0.41 -0.04 0.95 0.53 1jcuA4 THR 137 H 0.01 0.61 0.34 -0.55 8.28 8.69 1jcuA4 THR 137 HA 0.01 0.15 0.73 -0.75 4.39 4.53 1jcuA4 THR 137 HB 0.01 -0.16 -0.02 -0.04 4.32 4.10 1jcuA4 THR 137 HG23 0.01 0.02 -0.07 -0.04 1.22 1.15 1jcuA4 ALA 138 H 0.00 0.52 0.31 -0.55 8.40 8.69 1jcuA4 ALA 138 HA -0.01 0.59 1.03 -0.75 4.34 5.20 1jcuA4 ALA 138 HB3 -0.01 -0.02 -0.25 -0.04 1.41 1.09 1jcuA4 THR 139 H -0.01 0.22 0.13 -0.55 8.28 8.07 1jcuA4 THR 139 HA 0.00 0.18 0.90 -0.75 4.39 4.73 1jcuA4 THR 139 HB 0.01 0.09 -0.00 -0.04 4.32 4.37 1jcuA4 THR 139 HG23 0.01 -0.00 -0.23 -0.04 1.22 0.96 1jcuA4 SER 140 H 0.01 0.19 0.06 -0.55 8.46 8.17 1jcuA4 SER 140 HA 0.02 0.12 0.62 -0.75 4.49 4.50 1jcuA4 SER 140 HB2 0.03 0.06 -0.06 -0.04 3.95 3.94 1jcuA4 SER 140 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1jcuA4 ALA 141 H 0.06 0.29 0.01 -0.55 8.40 8.20 1jcuA4 ALA 141 HA 0.07 0.01 0.51 -0.75 4.34 4.18 1jcuA4 ALA 141 HB3 0.23 0.00 -0.01 -0.04 1.41 1.59 1jcuA4 ASN 142 H 0.05 0.19 0.19 -0.55 8.53 8.42 1jcuA4 ASN 142 HA 0.04 0.11 0.61 -0.75 4.76 4.77 1jcuA4 ASN 142 HB2 0.04 0.01 -0.23 -0.04 2.88 2.66 1jcuA4 ASN 142 HB3 0.02 -0.00 0.16 -0.04 2.79 2.93 1jcuA4 ASN 142 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 1jcuA4 ASN 142 HD22 0.02 0.01 0.08 -0.04 7.74 7.80 1jcuA4 ILE 143 H 0.04 -0.04 0.07 -0.55 8.25 7.77 1jcuA4 ILE 143 HA 0.02 0.14 0.57 -0.75 4.18 4.16 1jcuA4 ILE 143 HB 0.02 -0.29 0.26 -0.04 1.89 1.84 1jcuA4 ILE 143 HG12 0.04 -0.06 0.07 -0.04 1.49 1.50 1jcuA4 ILE 143 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 1jcuA4 ILE 143 HG23 0.02 0.02 0.15 -0.04 0.93 1.08 1jcuA4 ILE 143 HD13 0.03 0.00 -0.09 -0.04 0.88 0.78 1jcuA4 SER 144 H 0.02 0.07 0.12 -0.55 8.46 8.13 1jcuA4 SER 144 HA 0.01 0.12 0.39 -0.75 4.49 4.25 1jcuA4 SER 144 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 1jcuA4 SER 144 HB3 0.01 0.02 0.13 -0.04 3.93 4.06 1jcuA4 GLY 145 H 0.00 0.06 0.15 -0.55 8.43 8.10 1jcuA4 GLY 145 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 1jcuA4 GLY 145 HA3 -0.00 0.07 0.55 -0.51 4.01 4.11 1jcuA4 LYS 146 H -0.02 0.11 0.02 -0.55 8.42 7.97 1jcuA4 LYS 146 HA -0.04 0.22 0.84 -0.75 4.32 4.59 1jcuA4 LYS 146 HB2 -0.03 -0.10 0.00 -0.04 1.87 1.70 1jcuA4 LYS 146 HB3 -0.06 0.03 0.18 -0.04 1.79 1.89 1jcuA4 LYS 146 HG2 -0.05 0.07 0.02 -0.04 1.46 1.45 1jcuA4 LYS 146 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.38 1jcuA4 LYS 146 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1jcuA4 LYS 146 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1jcuA4 LYS 146 HE2 -0.06 0.09 0.03 -0.04 2.99 3.02 1jcuA4 LYS 146 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1jcuA4 PRO 147 HA -0.09 -0.03 0.21 -0.51 4.44 4.02 1jcuA4 PRO 147 HB2 -0.03 0.05 0.01 -0.04 2.28 2.27 1jcuA4 PRO 147 HB3 0.05 -0.06 -0.33 -0.04 2.02 1.63 1jcuA4 PRO 147 HG2 0.00 0.11 -0.22 -0.04 2.03 1.88 1jcuA4 PRO 147 HG3 0.01 -0.02 -0.26 -0.04 2.03 1.71 1jcuA4 PRO 147 HD2 -0.03 0.10 -0.07 -0.04 3.68 3.63 1jcuA4 PRO 147 HD3 -0.02 0.07 -0.85 -0.04 3.65 2.81 1jcuA4 PRO 148 HA -0.25 -0.05 0.43 -0.51 4.44 4.06 1jcuA4 PRO 148 HB2 -0.09 0.02 -0.11 -0.04 2.28 2.06 1jcuA4 PRO 148 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 1jcuA4 PRO 148 HG2 -0.08 0.01 -0.02 -0.04 2.03 1.90 1jcuA4 PRO 148 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 1jcuA4 PRO 148 HD2 -0.08 0.05 -0.11 -0.04 3.68 3.50 1jcuA4 PRO 148 HD3 -0.06 0.14 0.09 -0.04 3.65 3.78 1jcuA4 SER 149 H -0.33 0.07 0.18 -0.55 8.46 7.84 1jcuA4 SER 149 HA -0.20 0.20 0.64 -0.75 4.49 4.38 1jcuA4 SER 149 HB2 -0.04 -0.10 -0.11 -0.04 3.95 3.67 1jcuA4 SER 149 HB3 -0.20 0.08 0.07 -0.04 3.93 3.84 1jcuA4 PRO 150 HA -0.04 0.16 0.54 -0.51 4.44 4.59 1jcuA4 PRO 150 HB2 -0.03 -0.02 0.00 -0.04 2.28 2.20 1jcuA4 PRO 150 HB3 -0.04 0.08 0.02 -0.04 2.02 2.03 1jcuA4 PRO 150 HG2 -0.04 -0.06 0.09 -0.04 2.03 1.98 1jcuA4 PRO 150 HG3 -0.05 0.11 0.07 -0.04 2.03 2.12 1jcuA4 PRO 150 HD2 -0.06 -0.03 0.26 -0.04 3.68 3.80 1jcuA4 PRO 150 HD3 -0.10 0.50 0.34 -0.04 3.65 4.36 1jcuA4 ARG 151 H -0.03 0.25 0.07 -0.55 8.46 8.19 1jcuA4 ARG 151 HA -0.01 0.19 0.74 -0.75 4.34 4.51 1jcuA4 ARG 151 HB2 -0.02 0.05 -0.02 -0.04 1.90 1.88 1jcuA4 ARG 151 HB3 -0.01 -0.22 0.01 -0.04 1.80 1.53 1jcuA4 ARG 151 HG2 -0.01 0.02 0.16 -0.04 1.67 1.80 1jcuA4 ARG 151 HG3 -0.01 0.12 -0.11 -0.04 1.67 1.63 1jcuA4 ARG 151 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.20 1jcuA4 ARG 151 HD3 -0.01 -0.09 -0.02 -0.04 3.22 3.06 1jcuA4 LEU 152 H -0.01 0.27 0.13 -0.55 8.37 8.21 1jcuA4 LEU 152 HA -0.00 0.13 0.43 -0.75 4.35 4.15 1jcuA4 LEU 152 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.72 1jcuA4 LEU 152 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1jcuA4 LEU 152 HG -0.01 -0.00 0.05 -0.04 1.64 1.64 1jcuA4 LEU 152 HD13 -0.01 0.03 0.05 -0.04 0.93 0.95 1jcuA4 LEU 152 HD23 -0.02 0.10 0.09 -0.04 0.89 1.02 1jcuA4 GLU 153 H -0.01 0.10 -0.16 -0.55 8.60 7.99 1jcuA4 GLU 153 HA -0.01 0.14 0.47 -0.75 4.29 4.14 1jcuA4 GLU 153 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.09 1jcuA4 GLU 153 HB3 -0.01 0.06 -0.09 -0.04 1.99 1.92 1jcuA4 GLU 153 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1jcuA4 GLU 153 HG3 -0.00 0.01 0.00 -0.04 2.34 2.30 1jcuA4 GLU 154 H -0.01 0.11 -0.55 -0.55 8.60 7.60 1jcuA4 GLU 154 HA -0.01 0.08 0.42 -0.75 4.29 4.02 1jcuA4 GLU 154 HB2 -0.02 -0.11 0.13 -0.04 2.09 2.05 1jcuA4 GLU 154 HB3 -0.02 0.11 0.12 -0.04 1.99 2.16 1jcuA4 GLU 154 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.34 1jcuA4 GLU 154 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 1jcuA4 ILE 155 H -0.01 0.29 -0.11 -0.55 8.25 7.88 1jcuA4 ILE 155 HA 0.00 0.08 0.44 -0.75 4.18 3.95 1jcuA4 ILE 155 HB 0.02 -0.00 0.10 -0.04 1.89 1.96 1jcuA4 ILE 155 HG12 -0.00 0.07 0.03 -0.04 1.49 1.54 1jcuA4 ILE 155 HG13 -0.00 0.03 0.14 -0.04 1.21 1.34 1jcuA4 ILE 155 HG23 0.06 0.04 0.00 -0.04 0.93 0.99 1jcuA4 ILE 155 HD13 0.09 -0.01 0.02 -0.04 0.88 0.94 1jcuA4 VAL 156 H -0.00 0.23 -0.18 -0.55 8.24 7.74 1jcuA4 VAL 156 HA 0.00 0.09 0.28 -0.75 4.13 3.75 1jcuA4 VAL 156 HB -0.00 0.03 0.06 -0.04 2.12 2.17 1jcuA4 VAL 156 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 1jcuA4 VAL 156 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.95 1jcuA4 ARG 157 H -0.00 0.28 -0.45 -0.55 8.46 7.73 1jcuA4 ARG 157 HA -0.00 0.07 0.43 -0.75 4.34 4.09 1jcuA4 ARG 157 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.86 1jcuA4 ARG 157 HB3 -0.00 0.11 0.16 -0.04 1.80 2.02 1jcuA4 ARG 157 HG2 -0.00 0.00 -0.12 -0.04 1.67 1.51 1jcuA4 ARG 157 HG3 -0.00 -0.00 -0.26 -0.04 1.67 1.37 1jcuA4 ARG 157 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1jcuA4 ARG 157 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1jcuA4 ASP 158 H -0.00 0.50 -0.01 -0.55 8.40 8.35 1jcuA4 ASP 158 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 1jcuA4 ASP 158 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 1jcuA4 ASP 158 HB3 0.00 0.02 0.09 -0.04 2.70 2.78 1jcuA4 LEU 159 H 0.01 0.63 -0.39 -0.55 8.37 8.07 1jcuA4 LEU 159 HA 0.01 0.12 0.91 -0.75 4.35 4.63 1jcuA4 LEU 159 HB2 0.02 0.28 0.09 -0.04 1.64 1.98 1jcuA4 LEU 159 HB3 0.01 -0.35 0.11 -0.04 1.64 1.37 1jcuA4 LEU 159 HG 0.03 -0.09 0.04 -0.04 1.64 1.58 1jcuA4 LEU 159 HD13 0.02 0.03 -0.10 -0.04 0.93 0.83 1jcuA4 LEU 159 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1jcuA4 ASP 160 H 0.00 0.27 -0.15 -0.55 8.40 7.98 1jcuA4 ASP 160 HA 0.00 0.17 0.35 -0.75 4.63 4.40 1jcuA4 ASP 160 HB2 0.00 -0.01 0.13 -0.04 2.71 2.79 1jcuA4 ASP 160 HB3 0.00 -0.01 -0.05 -0.04 2.70 2.60 1jcuA4 ALA 161 H 0.01 -0.10 -0.39 -0.55 8.40 7.37 1jcuA4 ALA 161 HA 0.00 0.18 0.54 -0.75 4.34 4.31 1jcuA4 ALA 161 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1jcuA4 VAL 162 H 0.01 0.03 -0.24 -0.55 8.24 7.49 1jcuA4 VAL 162 HA 0.01 0.16 0.64 -0.75 4.13 4.19 1jcuA4 VAL 162 HB 0.02 -0.08 0.20 -0.04 2.12 2.22 1jcuA4 VAL 162 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1jcuA4 VAL 162 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 1jcuA4 ASP 163 H 0.02 0.09 0.04 -0.55 8.40 8.00 1jcuA4 ASP 163 HA 0.01 0.43 0.80 -0.75 4.63 5.11 1jcuA4 ASP 163 HB2 0.03 0.01 -0.03 -0.04 2.71 2.69 1jcuA4 ASP 163 HB3 0.03 -0.03 -0.05 -0.04 2.70 2.61 1jcuA4 LEU 164 H 0.00 0.49 0.11 -0.55 8.37 8.43 1jcuA4 LEU 164 HA -0.00 0.00 0.31 -0.75 4.35 3.90 1jcuA4 LEU 164 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.61 1jcuA4 LEU 164 HB3 0.00 0.06 0.04 -0.04 1.64 1.70 1jcuA4 LEU 164 HG -0.01 -0.11 0.11 -0.04 1.64 1.59 1jcuA4 LEU 164 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1jcuA4 LEU 164 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 1jcuA4 VAL 165 H -0.01 0.06 0.13 -0.55 8.24 7.86 1jcuA4 VAL 165 HA -0.04 0.11 0.42 -0.75 4.13 3.86 1jcuA4 VAL 165 HB -0.01 -0.01 0.14 -0.04 2.12 2.20 1jcuA4 VAL 165 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.68 1jcuA4 VAL 165 HG23 -0.01 0.06 0.17 -0.04 0.95 1.12 1jcuA4 LEU 166 H -0.14 0.16 0.17 -0.55 8.37 8.01 1jcuA4 LEU 166 HA -0.20 0.16 0.95 -0.75 4.35 4.51 1jcuA4 LEU 166 HB2 -1.16 -0.15 0.12 -0.04 1.64 0.40 1jcuA4 LEU 166 HB3 -0.97 0.36 0.03 -0.04 1.64 1.02 1jcuA4 LEU 166 HG -0.87 0.09 0.10 -0.04 1.64 0.91 1jcuA4 LEU 166 HD13 -0.16 -0.03 0.12 -0.04 0.93 0.83 1jcuA4 LEU 166 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 1jcuA4 ASP 167 H -0.04 0.21 0.12 -0.55 8.40 8.14 1jcuA4 ASP 167 HA -0.02 0.18 0.70 -0.75 4.63 4.73 1jcuA4 ASP 167 HB2 -0.00 0.02 0.06 -0.04 2.71 2.74 1jcuA4 ASP 167 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 1jcuA4 ALA 168 H 0.03 0.01 -0.11 -0.55 8.40 7.78 1jcuA4 ALA 168 HA 0.07 0.04 0.45 -0.75 4.34 4.15 1jcuA4 ALA 168 HB3 0.26 0.01 0.07 -0.04 1.41 1.70 1jcuA4 GLY 169 H 0.01 -0.05 -0.31 -0.55 8.43 7.53 1jcuA4 GLY 169 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1jcuA4 GLY 169 HA3 0.03 0.22 0.72 -0.51 4.01 4.47 1jcuA4 ASP 170 H 0.03 0.02 0.05 -0.55 8.40 7.95 1jcuA4 ASP 170 HA 0.06 0.38 0.37 -0.75 4.63 4.70 1jcuA4 ASP 170 HB2 0.03 0.05 0.01 -0.04 2.71 2.76 1jcuA4 ASP 170 HB3 0.05 0.09 -0.01 -0.04 2.70 2.78 1jcuA4 CYS 171 H 0.03 0.25 -0.12 -0.55 8.50 8.11 1jcuA4 CYS 171 HA 0.02 0.17 0.69 -0.75 4.58 4.70 1jcuA4 CYS 171 HB2 0.01 -0.25 -0.67 -0.04 2.97 2.02 1jcuA4 CYS 171 HB3 -0.00 -0.00 -0.15 -0.04 2.97 2.77 1jcuA4 LEU 172 H 0.01 0.24 -0.07 -0.55 8.37 8.00 1jcuA4 LEU 172 HA 0.01 0.17 0.89 -0.75 4.35 4.67 1jcuA4 LEU 172 HB2 -0.00 -0.15 0.02 -0.04 1.64 1.46 1jcuA4 LEU 172 HB3 0.00 0.55 0.47 -0.04 1.64 2.62 1jcuA4 LEU 172 HG 0.01 0.01 0.16 -0.04 1.64 1.78 1jcuA4 LEU 172 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1jcuA4 LEU 172 HD23 0.01 0.04 0.12 -0.04 0.89 1.02 1jcuA4 ASP 173 H 0.01 0.12 0.30 -0.55 8.40 8.27 1jcuA4 ASP 173 HA 0.01 0.08 0.77 -0.75 4.63 4.74 1jcuA4 ASP 173 HB2 0.01 0.13 0.27 -0.04 2.71 3.08 1jcuA4 ASP 173 HB3 0.01 -0.13 0.18 -0.04 2.70 2.72 1jcuA4 MET 174 H 0.01 0.07 0.17 -0.55 8.47 8.18 1jcuA4 MET 174 HA 0.02 0.25 0.20 -0.75 4.52 4.24 1jcuA4 MET 174 HB2 0.01 -0.04 0.11 -0.04 2.15 2.18 1jcuA4 MET 174 HB3 0.01 -0.01 0.10 -0.04 2.03 2.09 1jcuA4 MET 174 HG2 0.02 -0.03 0.06 -0.04 2.63 2.64 1jcuA4 MET 174 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 1jcuA4 MET 174 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1jcuA4 GLU 175 H 0.02 0.08 -0.70 -0.55 8.60 7.45 1jcuA4 GLU 175 HA 0.02 0.15 0.49 -0.75 4.29 4.19 1jcuA4 GLU 175 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 1jcuA4 GLU 175 HB3 0.02 0.13 -0.04 -0.04 1.99 2.06 1jcuA4 GLU 175 HG2 0.01 0.03 -0.20 -0.04 2.34 2.14 1jcuA4 GLU 175 HG3 0.01 -0.10 -0.08 -0.04 2.34 2.13 1jcuA4 PRO 176 HA 0.03 0.11 0.31 -0.51 4.44 4.38 1jcuA4 PRO 176 HB2 0.04 -0.19 0.08 -0.04 2.28 2.17 1jcuA4 PRO 176 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1jcuA4 PRO 176 HG2 0.07 0.01 -0.08 -0.04 2.03 1.99 1jcuA4 PRO 176 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1jcuA4 PRO 176 HD2 0.04 0.07 0.10 -0.04 3.68 3.85 1jcuA4 PRO 176 HD3 0.03 0.13 0.33 -0.04 3.65 4.09 1jcuA4 SER 177 H 0.04 0.14 0.02 -0.55 8.46 8.12 1jcuA4 SER 177 HA 0.05 0.20 0.69 -0.75 4.49 4.67 1jcuA4 SER 177 HB2 0.03 0.03 -0.05 -0.04 3.95 3.92 1jcuA4 SER 177 HB3 0.03 0.06 0.04 -0.04 3.93 4.02 1jcuA4 THR 178 H 0.13 0.44 0.20 -0.55 8.28 8.50 1jcuA4 THR 178 HA 0.06 -0.01 1.00 -0.75 4.39 4.69 1jcuA4 THR 178 HB 0.34 -0.01 0.08 -0.04 4.32 4.69 1jcuA4 THR 178 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 1jcuA4 VAL 179 H 0.04 0.51 0.26 -0.55 8.24 8.49 1jcuA4 VAL 179 HA 0.04 0.06 0.98 -0.75 4.13 4.45 1jcuA4 VAL 179 HB 0.02 0.07 0.21 -0.04 2.12 2.38 1jcuA4 VAL 179 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.87 1jcuA4 VAL 179 HG23 0.03 -0.01 -0.30 -0.04 0.95 0.63 1jcuA4 ILE 180 H 0.04 0.40 0.15 -0.55 8.25 8.29 1jcuA4 ILE 180 HA 0.01 0.34 1.02 -0.75 4.18 4.79 1jcuA4 ILE 180 HB 0.02 0.19 0.11 -0.04 1.89 2.16 1jcuA4 ILE 180 HG12 -0.03 -0.07 -0.11 -0.04 1.49 1.24 1jcuA4 ILE 180 HG13 0.00 -0.13 -0.55 -0.04 1.21 0.49 1jcuA4 ILE 180 HG23 -0.01 -0.01 -0.46 -0.04 0.93 0.41 1jcuA4 ILE 180 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.70 1jcuA4 ASP 181 H 0.01 0.41 0.07 -0.55 8.40 8.35 1jcuA4 ASP 181 HA 0.01 0.11 0.87 -0.75 4.63 4.87 1jcuA4 ASP 181 HB2 0.01 -0.00 0.22 -0.04 2.71 2.90 1jcuA4 ASP 181 HB3 0.01 0.02 0.16 -0.04 2.70 2.85 1jcuA4 LEU 182 H 0.01 0.16 -0.14 -0.55 8.37 7.85 1jcuA4 LEU 182 HA 0.00 -0.10 0.51 -0.75 4.35 4.00 1jcuA4 LEU 182 HB2 0.01 -0.05 0.01 -0.04 1.64 1.56 1jcuA4 LEU 182 HB3 0.01 0.04 0.06 -0.04 1.64 1.72 1jcuA4 LEU 182 HG 0.00 0.00 -0.10 -0.04 1.64 1.50 1jcuA4 LEU 182 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1jcuA4 LEU 182 HD23 0.01 0.04 -0.27 -0.04 0.89 0.63 1jcuA4 THR 183 H 0.01 0.25 0.24 -0.55 8.28 8.23 1jcuA4 THR 183 HA 0.01 0.09 0.68 -0.75 4.39 4.41 1jcuA4 THR 183 HB 0.01 -0.09 0.10 -0.04 4.32 4.29 1jcuA4 THR 183 HG23 0.01 0.01 -0.09 -0.04 1.22 1.10 1jcuA4 VAL 184 H 0.00 0.14 -0.01 -0.55 8.24 7.82 1jcuA4 VAL 184 HA 0.00 0.20 0.84 -0.75 4.13 4.42 1jcuA4 VAL 184 HB 0.00 -0.05 0.20 -0.04 2.12 2.23 1jcuA4 VAL 184 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1jcuA4 VAL 184 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 1jcuA4 ASN 185 H 0.00 0.10 0.10 -0.55 8.53 8.19 1jcuA4 ASN 185 HA 0.00 -0.01 0.34 -0.75 4.76 4.34 1jcuA4 ASN 185 HB2 -0.00 0.08 0.01 -0.04 2.88 2.93 1jcuA4 ASN 185 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.79 1jcuA4 ASN 185 HD21 0.00 -0.06 0.04 -0.04 7.03 6.96 1jcuA4 ASN 185 HD22 0.00 0.04 0.06 -0.04 7.74 7.80 1jcuA4 PRO 186 HA -0.00 0.14 0.48 -0.51 4.44 4.55 1jcuA4 PRO 186 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.30 1jcuA4 PRO 186 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1jcuA4 PRO 186 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1jcuA4 PRO 186 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1jcuA4 PRO 186 HD2 0.00 -0.12 0.02 -0.04 3.68 3.54 1jcuA4 PRO 186 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 1jcuA4 PRO 187 HA -0.00 0.05 0.49 -0.51 4.44 4.47 1jcuA4 PRO 187 HB2 -0.01 -0.07 -0.03 -0.04 2.28 2.13 1jcuA4 PRO 187 HB3 -0.01 0.05 0.01 -0.04 2.02 2.03 1jcuA4 PRO 187 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1jcuA4 PRO 187 HG3 -0.01 0.14 0.11 -0.04 2.03 2.23 1jcuA4 PRO 187 HD2 -0.01 0.03 0.26 -0.04 3.68 3.92 1jcuA4 PRO 187 HD3 -0.00 0.37 0.51 -0.04 3.65 4.47 1jcuA4 ARG 188 H -0.00 0.28 -0.09 -0.55 8.46 8.10 1jcuA4 ARG 188 HA -0.00 0.21 0.64 -0.75 4.34 4.43 1jcuA4 ARG 188 HB2 0.00 -0.21 0.28 -0.04 1.90 1.92 1jcuA4 ARG 188 HB3 0.00 0.05 0.16 -0.04 1.80 1.96 1jcuA4 ARG 188 HG2 0.00 0.02 -0.05 -0.04 1.67 1.60 1jcuA4 ARG 188 HG3 0.00 0.06 0.13 -0.04 1.67 1.82 1jcuA4 ARG 188 HD2 0.00 0.02 -0.05 -0.04 3.22 3.14 1jcuA4 ARG 188 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1jcuA4 VAL 189 H -0.01 0.40 -0.45 -0.55 8.24 7.63 1jcuA4 VAL 189 HA -0.02 -0.04 0.34 -0.75 4.13 3.65 1jcuA4 VAL 189 HB -0.02 0.03 0.13 -0.04 2.12 2.21 1jcuA4 VAL 189 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.76 1jcuA4 VAL 189 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 1jcuA4 LEU 190 H -0.01 0.20 0.16 -0.55 8.37 8.18 1jcuA4 LEU 190 HA -0.00 0.14 0.90 -0.75 4.35 4.63 1jcuA4 LEU 190 HB2 0.00 0.09 0.08 -0.04 1.64 1.77 1jcuA4 LEU 190 HB3 0.01 0.01 0.32 -0.04 1.64 1.93 1jcuA4 LEU 190 HG 0.00 0.00 0.02 -0.04 1.64 1.62 1jcuA4 LEU 190 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 1jcuA4 LEU 190 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1jcuA4 ARG 191 H -0.01 0.21 0.02 -0.55 8.46 8.13 1jcuA4 ARG 191 HA 0.02 -0.03 0.89 -0.75 4.34 4.47 1jcuA4 ARG 191 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.86 1jcuA4 ARG 191 HB3 -0.01 0.10 0.11 -0.04 1.80 1.96 1jcuA4 ARG 191 HG2 0.02 -0.34 -0.11 -0.04 1.67 1.20 1jcuA4 ARG 191 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.62 1jcuA4 ARG 191 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.12 1jcuA4 ARG 191 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.14 1jcuA4 ARG 192 H 0.03 0.36 0.35 -0.55 8.46 8.65 1jcuA4 ARG 192 HA 0.01 0.14 0.58 -0.75 4.34 4.32 1jcuA4 ARG 192 HB2 0.02 0.19 0.25 -0.04 1.90 2.31 1jcuA4 ARG 192 HB3 0.02 -0.04 0.20 -0.04 1.80 1.93 1jcuA4 ARG 192 HG2 0.01 0.01 -0.00 -0.04 1.67 1.64 1jcuA4 ARG 192 HG3 0.02 0.05 0.08 -0.04 1.67 1.78 1jcuA4 ARG 192 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1jcuA4 ARG 192 HD3 0.01 -0.03 0.05 -0.04 3.22 3.22 1jcuA4 GLY 193 H 0.02 -0.08 -0.50 -0.55 8.43 7.33 1jcuA4 GLY 193 HA2 0.02 0.11 0.66 -0.51 4.01 4.28 1jcuA4 GLY 193 HA3 0.02 0.00 0.27 -0.51 4.01 3.79 1jcuA4 LYS 194 H 0.01 0.07 0.14 -0.55 8.42 8.09 1jcuA4 LYS 194 HA 0.01 0.23 0.84 -0.75 4.32 4.64 1jcuA4 LYS 194 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1jcuA4 LYS 194 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1jcuA4 LYS 194 HG2 0.00 0.06 0.05 -0.04 1.46 1.54 1jcuA4 LYS 194 HG3 0.01 0.04 -0.04 -0.04 1.46 1.42 1jcuA4 LYS 194 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1jcuA4 LYS 194 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1jcuA4 LYS 194 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1jcuA4 LYS 194 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1jcuA4 GLY 195 H 0.00 0.08 0.09 -0.55 8.43 8.05 1jcuA4 GLY 195 HA2 0.00 0.14 0.44 -0.51 4.01 4.08 1jcuA4 GLY 195 HA3 0.00 0.05 0.32 -0.51 4.01 3.86 1jcuA4 PRO 196 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1jcuA4 PRO 196 HB2 0.00 0.04 0.18 -0.04 2.28 2.46 1jcuA4 PRO 196 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 1jcuA4 PRO 196 HG2 0.00 0.04 0.15 -0.04 2.03 2.17 1jcuA4 PRO 196 HG3 0.00 0.05 0.11 -0.04 2.03 2.14 1jcuA4 PRO 196 HD2 0.00 0.08 0.15 -0.04 3.68 3.88 1jcuA4 PRO 196 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 1jcuA4 LEU 197 H 0.01 0.15 0.33 -0.55 8.37 8.31 1jcuA4 LEU 197 HA 0.00 0.14 0.53 -0.75 4.35 4.27 1jcuA4 LEU 197 HB2 0.00 -0.06 -0.29 -0.04 1.64 1.26 1jcuA4 LEU 197 HB3 0.00 0.01 0.02 -0.04 1.64 1.62 1jcuA4 LEU 197 HG 0.00 0.10 0.14 -0.04 1.64 1.84 1jcuA4 LEU 197 HD13 0.00 -0.05 -0.24 -0.04 0.93 0.60 1jcuA4 LEU 197 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 1jcuA4 ASP 198 H 0.01 -0.13 0.23 -0.55 8.40 7.96 1jcuA4 ASP 198 HA 0.01 0.11 0.60 -0.75 4.63 4.59 1jcuA4 ASP 198 HB2 0.01 0.00 0.17 -0.04 2.71 2.85 1jcuA4 ASP 198 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 1jcuA4 PRO 199 HA 0.01 0.03 0.40 -0.51 4.44 4.37 1jcuA4 PRO 199 HB2 0.01 0.11 0.02 -0.04 2.28 2.37 1jcuA4 PRO 199 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1jcuA4 PRO 199 HG2 0.01 0.06 -0.07 -0.04 2.03 1.99 1jcuA4 PRO 199 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1jcuA4 PRO 199 HD2 0.01 -0.19 0.14 -0.04 3.68 3.60 1jcuA4 PRO 199 HD3 0.01 0.15 0.16 -0.04 3.65 3.92 1jcuA4 VAL 200 H 0.00 0.04 0.14 -0.55 8.24 7.88 1jcuA4 VAL 200 HA 0.00 0.19 0.48 -0.75 4.13 4.05 1jcuA4 VAL 200 HB 0.00 -0.02 -0.08 -0.04 2.12 1.98 1jcuA4 VAL 200 HG13 0.00 -0.06 0.06 -0.04 0.97 0.93 1jcuA4 VAL 200 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1jcuA4 LEU 201 H 0.00 0.17 0.08 -0.55 8.37 8.08 1jcuA4 LEU 201 HA 0.00 0.11 0.64 -0.75 4.35 4.35 1jcuA4 LEU 201 HB2 0.00 0.04 0.26 -0.04 1.64 1.90 1jcuA4 LEU 201 HB3 0.00 -0.02 0.12 -0.04 1.64 1.71 1jcuA4 LEU 201 HG 0.00 0.03 0.03 -0.04 1.64 1.67 1jcuA4 LEU 201 HD13 0.00 0.00 0.08 -0.04 0.93 0.97 1jcuA4 LEU 201 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1jcuA4 LEU 202 H 0.00 0.44 0.03 -0.55 8.37 8.29 1jcuA4 LEU 202 HA 0.00 0.18 0.63 -0.75 4.35 4.41 1jcuA4 LEU 202 HB2 0.00 -0.02 -0.04 -0.04 1.64 1.54 1jcuA4 LEU 202 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 1jcuA4 LEU 202 HG 0.00 0.03 0.06 -0.04 1.64 1.69 1jcuA4 LEU 202 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 1jcuA4 LEU 202 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1jcuA4 ARG 203 H 0.00 0.01 -0.01 -0.55 8.46 7.92 1jcuA4 ARG 203 HA 0.00 0.20 0.64 -0.75 4.34 4.43 1jcuA4 ARG 203 HB2 0.00 -0.01 0.02 -0.04 1.90 1.88 1jcuA4 ARG 203 HB3 0.00 0.02 0.04 -0.04 1.80 1.83 1jcuA4 ARG 203 HG2 0.00 -0.09 -0.09 -0.04 1.67 1.45 1jcuA4 ARG 203 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 1jcuA4 ARG 203 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1jcuA4 ARG 203 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1jcuA4 GLY 204 H 0.00 -0.08 -0.28 -0.55 8.43 7.52 1jcuA4 GLY 204 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 1jcuA4 GLY 204 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 1jcuA4 ALA 205 H 0.00 0.13 0.23 -0.55 8.40 8.21 1jcuA4 ALA 205 HA 0.00 0.10 0.70 -0.75 4.34 4.39 1jcuA4 ALA 205 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1jcuA4 GLY 206 H 0.00 0.06 -0.04 -0.55 8.43 7.91 1jcuA4 GLY 206 HA2 0.00 0.12 0.42 -0.51 4.01 4.05 1jcuA4 GLY 206 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 1jcuA4 ASP 207 H 0.00 0.12 0.12 -0.55 8.40 8.10 1jcuA4 ASP 207 HA 0.00 0.23 0.81 -0.75 4.63 4.92 1jcuA4 ASP 207 HB2 0.00 0.02 0.01 -0.04 2.71 2.69 1jcuA4 ASP 207 HB3 0.00 0.04 0.08 -0.04 2.70 2.79 1jcuA4 VAL 208 H 0.00 -0.02 0.00 -0.55 8.24 7.67 1jcuA4 VAL 208 HA 0.00 0.23 0.55 -0.75 4.13 4.16 1jcuA4 VAL 208 HB 0.00 0.06 0.06 -0.04 2.12 2.20 1jcuA4 VAL 208 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 1jcuA4 VAL 208 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96