============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 13 1.040 -2.858 -5.992 6.947 -99.200 -91.000 TRP6 13 1.020 -0.699 -5.050 6.879 -99.200 -91.000 TYR 14 0.840 -10.487 -5.948 3.111 -99.200 -91.000 PHE 24 1.000 0.978 15.496 -14.770 -99.200 -91.000 PHE 25 1.000 0.326 11.807 -21.237 -99.200 -91.000 PHE 41 1.000 4.062 -11.542 12.435 -99.200 -91.000 TYR 51 0.840 -0.190 -7.739 -3.297 -99.200 -91.000 TRP 62 1.040 -0.072 -11.979 -10.394 -99.200 -91.000 TRP6 62 1.020 -0.141 -14.338 -10.424 -99.200 -91.000 PHE 66 1.000 4.972 -6.843 -3.334 -99.200 -91.000 TYR 76 0.840 10.439 2.529 7.532 -99.200 -91.000 TYR 77 0.840 6.573 -5.031 4.519 -99.200 -91.000 TYR 92 0.840 0.747 -2.752 14.701 -99.200 -91.000 TYR 95 0.840 -8.185 3.908 12.734 -99.200 -91.000 TYR 99 0.840 5.118 7.437 3.786 -99.200 -91.000 HIS 110 0.900 5.640 9.876 -1.924 -99.200 -91.000 TYR 115 0.840 -1.651 -2.565 3.170 -99.200 -91.000 PHE 129 1.000 -2.227 7.111 3.556 -99.200 -91.000 TYR 138 0.840 0.149 21.275 -2.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jzuA4 MET 1 HA 0.01 -0.05 0.17 -0.75 4.52 3.90 1jzuA4 MET 1 HB2 0.03 -0.04 0.06 -0.04 2.15 2.15 1jzuA4 MET 1 HB3 0.02 0.02 -0.04 -0.04 2.03 2.00 1jzuA4 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.63 1jzuA4 MET 1 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 1jzuA4 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1jzuA4 THR 2 H 0.02 0.11 0.07 -0.55 8.28 7.93 1jzuA4 THR 2 HA 0.01 -0.02 0.31 -0.75 4.39 3.93 1jzuA4 THR 2 HB -0.04 -0.06 0.19 -0.04 4.32 4.37 1jzuA4 THR 2 HG23 -0.02 0.00 -0.07 -0.04 1.22 1.10 1jzuA4 VAL 3 H -0.02 0.18 0.16 -0.55 8.24 8.02 1jzuA4 VAL 3 HA 0.04 0.13 0.55 -0.75 4.13 4.10 1jzuA4 VAL 3 HB 0.09 -0.00 -0.11 -0.04 2.12 2.06 1jzuA4 VAL 3 HG13 0.11 -0.01 -0.24 -0.04 0.97 0.79 1jzuA4 VAL 3 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.73 1jzuA4 PRO 4 HA 0.01 0.06 0.32 -0.51 4.44 4.32 1jzuA4 PRO 4 HB2 0.04 -0.16 0.23 -0.04 2.28 2.35 1jzuA4 PRO 4 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 1jzuA4 PRO 4 HG2 0.04 0.04 0.09 -0.04 2.03 2.15 1jzuA4 PRO 4 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1jzuA4 PRO 4 HD2 0.06 0.12 0.12 -0.04 3.68 3.94 1jzuA4 PRO 4 HD3 0.04 0.20 0.13 -0.04 3.65 3.98 1jzuA4 ASP 5 H 0.03 0.10 0.09 -0.55 8.40 8.08 1jzuA4 ASP 5 HA 0.00 0.01 0.45 -0.75 4.63 4.35 1jzuA4 ASP 5 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1jzuA4 ASP 5 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 1jzuA4 ARG 6 H -0.02 0.15 0.27 -0.55 8.46 8.31 1jzuA4 ARG 6 HA -0.02 0.15 0.37 -0.75 4.34 4.09 1jzuA4 ARG 6 HB2 -0.11 0.02 0.03 -0.04 1.90 1.80 1jzuA4 ARG 6 HB3 -0.12 0.10 0.14 -0.04 1.80 1.89 1jzuA4 ARG 6 HG2 -0.03 -0.07 0.16 -0.04 1.67 1.70 1jzuA4 ARG 6 HG3 -0.00 0.03 -0.08 -0.04 1.67 1.58 1jzuA4 ARG 6 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.13 1jzuA4 ARG 6 HD3 -0.07 0.03 0.05 -0.04 3.22 3.19 1jzuA4 SER 7 H 0.02 0.03 -0.12 -0.55 8.46 7.83 1jzuA4 SER 7 HA 0.04 0.13 0.32 -0.75 4.49 4.23 1jzuA4 SER 7 HB2 0.02 -0.04 -0.00 -0.04 3.95 3.88 1jzuA4 SER 7 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 1jzuA4 GLU 8 H 0.02 0.12 -0.72 -0.55 8.60 7.47 1jzuA4 GLU 8 HA -0.05 0.12 0.35 -0.75 4.29 3.96 1jzuA4 GLU 8 HB2 -0.00 -0.11 0.01 -0.04 2.09 1.95 1jzuA4 GLU 8 HB3 0.07 -0.04 0.05 -0.04 1.99 2.03 1jzuA4 GLU 8 HG2 0.03 0.12 -0.05 -0.04 2.34 2.41 1jzuA4 GLU 8 HG3 -0.24 -0.02 -0.34 -0.04 2.34 1.70 1jzuA4 ILE 9 H 0.02 0.48 -0.62 -0.55 8.25 7.58 1jzuA4 ILE 9 HA -0.02 0.16 0.69 -0.75 4.18 4.25 1jzuA4 ILE 9 HB 0.16 0.02 -0.01 -0.04 1.89 2.02 1jzuA4 ILE 9 HG12 -0.72 -0.04 -0.59 -0.04 1.49 0.10 1jzuA4 ILE 9 HG13 -0.09 -0.02 -0.17 -0.04 1.21 0.88 1jzuA4 ILE 9 HG23 -0.48 -0.03 -0.08 -0.04 0.93 0.29 1jzuA4 ILE 9 HD13 -0.23 -0.02 -0.15 -0.04 0.88 0.43 1jzuA4 ALA 10 H 0.07 0.56 -0.22 -0.55 8.40 8.26 1jzuA4 ALA 10 HA -0.08 0.19 0.51 -0.75 4.34 4.21 1jzuA4 ALA 10 HB3 0.10 -0.01 -0.11 -0.04 1.41 1.35 1jzuA4 GLY 11 H -0.09 0.33 0.19 -0.55 8.43 8.31 1jzuA4 GLY 11 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1jzuA4 GLY 11 HA3 0.09 0.13 0.68 -0.51 4.01 4.40 1jzuA4 LYS 12 H 0.18 0.22 0.16 -0.55 8.42 8.43 1jzuA4 LYS 12 HA 0.08 0.27 1.24 -0.75 4.32 5.15 1jzuA4 LYS 12 HB2 0.27 0.06 0.06 -0.04 1.87 2.22 1jzuA4 LYS 12 HB3 0.13 -0.06 0.02 -0.04 1.79 1.84 1jzuA4 LYS 12 HG2 0.16 -0.12 0.20 -0.04 1.46 1.66 1jzuA4 LYS 12 HG3 0.34 0.14 0.26 -0.04 1.46 2.15 1jzuA4 LYS 12 HD2 0.13 0.10 0.15 -0.04 1.69 2.03 1jzuA4 LYS 12 HD3 0.46 -0.02 0.06 -0.04 1.68 2.13 1jzuA4 LYS 12 HE2 0.09 -0.04 0.04 -0.04 2.99 3.04 1jzuA4 LYS 12 HE3 0.11 -0.04 0.04 -0.04 2.99 3.05 1jzuA4 TRP 13 H 0.18 0.89 0.27 -0.55 7.97 8.76 1jzuA4 TRP 13 HA 0.15 0.15 0.69 -0.75 4.62 4.85 1jzuA4 TRP 13 HB2 -0.27 -0.03 -0.12 -0.04 3.23 2.76 1jzuA4 TRP 13 HB3 -0.26 -0.04 -0.18 -0.04 3.23 2.72 1jzuA4 TRP 13 HD1 -0.08 -0.05 -0.99 -0.04 7.22 6.06 1jzuA4 TRP 13 HE1 -0.18 0.08 -0.29 -0.04 10.20 9.77 1jzuA4 TRP 13 HE3 -2.53 0.00 -0.23 -0.04 7.59 4.79 1jzuA4 TRP 13 HZ2 -0.29 0.06 -0.17 -0.04 7.44 7.00 1jzuA4 TRP 13 HZ3 -0.52 -0.00 -0.20 -0.04 7.13 6.37 1jzuA4 TRP 13 HH2 -0.32 -0.00 -0.18 -0.04 7.19 6.65 1jzuA4 TYR 14 H 0.47 0.03 0.20 -0.55 8.29 8.44 1jzuA4 TYR 14 HA 0.15 0.13 1.17 -0.75 4.56 5.26 1jzuA4 TYR 14 HB2 0.07 -0.01 0.23 -0.04 3.06 3.30 1jzuA4 TYR 14 HB3 0.06 0.03 -0.00 -0.04 2.98 3.02 1jzuA4 TYR 14 HD2 0.08 -0.03 -0.23 -0.04 7.15 6.93 1jzuA4 TYR 14 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.77 1jzuA4 VAL 15 H 0.13 0.39 0.17 -0.55 8.24 8.38 1jzuA4 VAL 15 HA -0.08 0.38 0.90 -0.75 4.13 4.58 1jzuA4 VAL 15 HB -0.09 -0.07 -0.13 -0.04 2.12 1.79 1jzuA4 VAL 15 HG13 -0.06 -0.03 -0.06 -0.04 0.97 0.78 1jzuA4 VAL 15 HG23 -0.15 -0.03 -0.18 -0.04 0.95 0.55 1jzuA4 VAL 16 H -0.01 0.21 0.35 -0.55 8.24 8.25 1jzuA4 VAL 16 HA 0.01 0.18 0.83 -0.75 4.13 4.40 1jzuA4 VAL 16 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 1jzuA4 VAL 16 HG13 0.09 -0.00 -0.27 -0.04 0.97 0.75 1jzuA4 VAL 16 HG23 0.04 0.04 0.00 -0.04 0.95 0.99 1jzuA4 ALA 17 H 0.01 0.09 0.28 -0.55 8.40 8.23 1jzuA4 ALA 17 HA 0.03 0.10 0.85 -0.75 4.34 4.56 1jzuA4 ALA 17 HB3 0.11 0.00 0.11 -0.04 1.41 1.59 1jzuA4 LEU 18 H 0.01 0.36 0.43 -0.55 8.37 8.61 1jzuA4 LEU 18 HA 0.08 0.13 0.57 -0.75 4.35 4.37 1jzuA4 LEU 18 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.58 1jzuA4 LEU 18 HB3 -0.02 -0.03 0.21 -0.04 1.64 1.76 1jzuA4 LEU 18 HG -0.03 -0.05 -0.18 -0.04 1.64 1.34 1jzuA4 LEU 18 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1jzuA4 LEU 18 HD23 -0.02 -0.02 -0.48 -0.04 0.89 0.34 1jzuA4 ALA 19 H -0.05 0.27 0.15 -0.55 8.40 8.23 1jzuA4 ALA 19 HA -0.09 -0.24 0.65 -0.75 4.34 3.92 1jzuA4 ALA 19 HB3 -0.18 0.02 -0.01 -0.04 1.41 1.20 1jzuA4 SER 20 H -0.06 0.16 -0.34 -0.55 8.46 7.68 1jzuA4 SER 20 HA -0.07 0.22 1.23 -0.75 4.49 5.12 1jzuA4 SER 20 HB2 -0.03 -0.14 -0.01 -0.04 3.95 3.73 1jzuA4 SER 20 HB3 -0.03 0.08 -0.01 -0.04 3.93 3.92 1jzuA4 ASN 21 H 0.01 0.85 0.39 -0.55 8.53 9.23 1jzuA4 ASN 21 HA -0.02 0.09 0.93 -0.75 4.76 5.01 1jzuA4 ASN 21 HB2 0.10 -0.04 0.13 -0.04 2.88 3.03 1jzuA4 ASN 21 HB3 0.04 -0.05 0.03 -0.04 2.79 2.76 1jzuA4 ASN 21 HD21 0.28 -0.06 -0.06 -0.04 7.03 7.15 1jzuA4 ASN 21 HD22 0.14 0.03 -0.15 -0.04 7.74 7.71 1jzuA4 THR 22 H 0.01 0.10 0.10 -0.55 8.28 7.94 1jzuA4 THR 22 HA 0.04 0.11 0.51 -0.75 4.39 4.30 1jzuA4 THR 22 HB 0.04 0.21 0.04 -0.04 4.32 4.57 1jzuA4 THR 22 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 1jzuA4 GLU 23 H 0.02 0.28 0.14 -0.55 8.60 8.49 1jzuA4 GLU 23 HA 0.10 0.11 0.56 -0.75 4.29 4.31 1jzuA4 GLU 23 HB2 0.00 0.27 -0.15 -0.04 2.09 2.17 1jzuA4 GLU 23 HB3 0.00 -0.06 -0.07 -0.04 1.99 1.82 1jzuA4 GLU 23 HG2 -0.07 -0.02 0.06 -0.04 2.34 2.27 1jzuA4 GLU 23 HG3 -0.12 -0.17 -0.09 -0.04 2.34 1.91 1jzuA4 PHE 24 H 0.25 0.13 0.16 -0.55 8.34 8.32 1jzuA4 PHE 24 HA -0.04 0.22 0.54 -0.75 4.62 4.58 1jzuA4 PHE 24 HB2 -0.34 -0.13 0.25 -0.04 3.15 2.89 1jzuA4 PHE 24 HB3 0.00 0.09 0.05 -0.04 3.06 3.17 1jzuA4 PHE 24 HD2 -0.02 -0.09 0.04 -0.04 7.28 7.16 1jzuA4 PHE 24 HE2 -0.00 0.02 0.00 -0.04 7.38 7.35 1jzuA4 PHE 24 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1jzuA4 PHE 25 H -0.55 -0.00 0.14 -0.55 8.34 7.38 1jzuA4 PHE 25 HA 0.07 0.33 0.94 -0.75 4.62 5.21 1jzuA4 PHE 25 HB2 0.05 0.07 0.00 -0.04 3.15 3.23 1jzuA4 PHE 25 HB3 0.08 0.07 -0.01 -0.04 3.06 3.16 1jzuA4 PHE 25 HD2 0.07 0.07 -0.12 -0.04 7.28 7.26 1jzuA4 PHE 25 HE2 -0.00 0.04 0.03 -0.04 7.38 7.41 1jzuA4 PHE 25 HZ -0.01 0.04 0.04 -0.04 7.32 7.34 1jzuA4 LEU 26 H -0.52 -0.02 0.10 -0.55 8.37 7.39 1jzuA4 LEU 26 HA 0.24 0.14 0.36 -0.75 4.35 4.34 1jzuA4 LEU 26 HB2 -0.10 -0.13 0.16 -0.04 1.64 1.54 1jzuA4 LEU 26 HB3 0.03 0.11 0.01 -0.04 1.64 1.75 1jzuA4 LEU 26 HG -0.34 -0.09 0.13 -0.04 1.64 1.30 1jzuA4 LEU 26 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1jzuA4 LEU 26 HD23 0.31 0.03 0.03 -0.04 0.89 1.21 1jzuA4 ARG 27 H -0.01 0.04 -0.13 -0.55 8.46 7.81 1jzuA4 ARG 27 HA 0.03 0.11 0.43 -0.75 4.34 4.17 1jzuA4 ARG 27 HB2 0.01 0.01 -0.09 -0.04 1.90 1.80 1jzuA4 ARG 27 HB3 0.02 0.07 -0.05 -0.04 1.80 1.80 1jzuA4 ARG 27 HG2 0.02 0.04 -0.05 -0.04 1.67 1.65 1jzuA4 ARG 27 HG3 -0.00 -0.11 -0.01 -0.04 1.67 1.51 1jzuA4 ARG 27 HD2 0.01 -0.02 -0.20 -0.04 3.22 2.98 1jzuA4 ARG 27 HD3 0.02 0.04 -0.09 -0.04 3.22 3.16 1jzuA4 GLU 28 H 0.04 -0.07 -0.65 -0.55 8.60 7.38 1jzuA4 GLU 28 HA 0.03 0.08 0.25 -0.75 4.29 3.90 1jzuA4 GLU 28 HB2 0.05 0.24 0.05 -0.04 2.09 2.39 1jzuA4 GLU 28 HB3 0.10 0.02 0.06 -0.04 1.99 2.13 1jzuA4 GLU 28 HG2 0.05 -0.02 -0.14 -0.04 2.34 2.20 1jzuA4 GLU 28 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1jzuA4 LYS 29 H 0.08 0.29 -0.62 -0.55 8.42 7.61 1jzuA4 LYS 29 HA 0.05 0.04 0.39 -0.75 4.32 4.04 1jzuA4 LYS 29 HB2 0.07 0.10 0.09 -0.04 1.87 2.09 1jzuA4 LYS 29 HB3 0.05 -0.06 -0.00 -0.04 1.79 1.73 1jzuA4 LYS 29 HG2 0.07 -0.06 -0.00 -0.04 1.46 1.42 1jzuA4 LYS 29 HG3 0.12 0.29 0.07 -0.04 1.46 1.90 1jzuA4 LYS 29 HD2 0.09 0.00 0.01 -0.04 1.69 1.76 1jzuA4 LYS 29 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 1jzuA4 LYS 29 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1jzuA4 LYS 29 HE3 0.12 -0.03 -0.07 -0.04 2.99 2.96 1jzuA4 ASP 30 H 0.05 0.11 -0.12 -0.55 8.40 7.89 1jzuA4 ASP 30 HA 0.03 0.03 0.46 -0.75 4.63 4.40 1jzuA4 ASP 30 HB2 0.03 -0.06 0.09 -0.04 2.71 2.73 1jzuA4 ASP 30 HB3 0.03 -0.03 0.15 -0.04 2.70 2.82 1jzuA4 LYS 31 H 0.03 0.66 -0.03 -0.55 8.42 8.53 1jzuA4 LYS 31 HA 0.03 0.07 0.57 -0.75 4.32 4.24 1jzuA4 LYS 31 HB2 0.02 -0.08 -0.12 -0.04 1.87 1.65 1jzuA4 LYS 31 HB3 0.02 0.07 -0.38 -0.04 1.79 1.47 1jzuA4 LYS 31 HG2 0.03 -0.10 -0.13 -0.04 1.46 1.22 1jzuA4 LYS 31 HG3 0.04 0.12 -0.09 -0.04 1.46 1.49 1jzuA4 LYS 31 HD2 0.03 -0.07 -0.20 -0.04 1.69 1.41 1jzuA4 LYS 31 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 1jzuA4 LYS 31 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 1jzuA4 LYS 31 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.85 1jzuA4 MET 32 H 0.03 0.28 0.13 -0.55 8.47 8.36 1jzuA4 MET 32 HA 0.01 -0.19 0.71 -0.75 4.52 4.29 1jzuA4 MET 32 HB2 0.02 0.06 -0.27 -0.04 2.15 1.92 1jzuA4 MET 32 HB3 0.02 0.13 -0.15 -0.04 2.03 1.98 1jzuA4 MET 32 HG2 0.03 0.19 -0.31 -0.04 2.63 2.49 1jzuA4 MET 32 HG3 0.02 -0.09 0.06 -0.04 2.56 2.51 1jzuA4 MET 32 HE3 0.03 -0.03 0.03 -0.04 2.10 2.09 1jzuA4 LYS 33 H 0.00 0.37 0.06 -0.55 8.42 8.29 1jzuA4 LYS 33 HA 0.01 0.17 0.49 -0.75 4.32 4.24 1jzuA4 LYS 33 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 1jzuA4 LYS 33 HB3 0.03 0.23 0.04 -0.04 1.79 2.04 1jzuA4 LYS 33 HG2 -0.00 -0.04 -0.46 -0.04 1.46 0.92 1jzuA4 LYS 33 HG3 -0.04 -0.04 -0.48 -0.04 1.46 0.86 1jzuA4 LYS 33 HD2 -0.03 -0.09 -0.24 -0.04 1.69 1.29 1jzuA4 LYS 33 HD3 -0.03 0.03 -0.18 -0.04 1.68 1.46 1jzuA4 LYS 33 HE2 0.06 0.09 -0.13 -0.04 2.99 2.97 1jzuA4 LYS 33 HE3 0.04 -0.02 -0.15 -0.04 2.99 2.82 1jzuA4 MET 34 H -0.01 0.45 0.30 -0.55 8.47 8.66 1jzuA4 MET 34 HA -0.04 0.12 0.66 -0.75 4.52 4.51 1jzuA4 MET 34 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1jzuA4 MET 34 HB3 -0.00 -0.00 0.20 -0.04 2.03 2.18 1jzuA4 MET 34 HG2 0.00 -0.08 -0.42 -0.04 2.63 2.08 1jzuA4 MET 34 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 1jzuA4 MET 34 HE3 -0.00 0.01 0.16 -0.04 2.10 2.22 1jzuA4 ALA 35 H -0.03 0.42 0.30 -0.55 8.40 8.53 1jzuA4 ALA 35 HA -0.05 0.39 0.79 -0.75 4.34 4.72 1jzuA4 ALA 35 HB3 -0.21 -0.03 -0.21 -0.04 1.41 0.92 1jzuA4 MET 36 H -0.04 0.50 0.39 -0.55 8.47 8.77 1jzuA4 MET 36 HA -0.17 0.08 1.04 -0.75 4.52 4.71 1jzuA4 MET 36 HB2 -0.15 -0.08 0.17 -0.04 2.15 2.05 1jzuA4 MET 36 HB3 -0.48 0.05 0.12 -0.04 2.03 1.69 1jzuA4 MET 36 HG2 -0.19 0.05 -0.03 -0.04 2.63 2.42 1jzuA4 MET 36 HG3 -0.07 -0.03 -0.24 -0.04 2.56 2.18 1jzuA4 MET 36 HE3 0.06 0.00 -0.04 -0.04 2.10 2.09 1jzuA4 ALA 37 H -0.11 1.06 0.50 -0.55 8.40 9.31 1jzuA4 ALA 37 HA -0.07 0.25 1.24 -0.75 4.34 5.01 1jzuA4 ALA 37 HB3 -0.02 -0.03 -0.26 -0.04 1.41 1.07 1jzuA4 ARG 38 H -0.22 0.84 0.33 -0.55 8.46 8.86 1jzuA4 ARG 38 HA -0.20 0.27 1.14 -0.75 4.34 4.80 1jzuA4 ARG 38 HB2 -0.17 -0.10 0.19 -0.04 1.90 1.78 1jzuA4 ARG 38 HB3 -0.14 0.08 0.12 -0.04 1.80 1.82 1jzuA4 ARG 38 HG2 -0.07 0.07 -0.04 -0.04 1.67 1.59 1jzuA4 ARG 38 HG3 -0.12 -0.08 -0.27 -0.04 1.67 1.16 1jzuA4 ARG 38 HD2 -0.10 -0.05 -0.04 -0.04 3.22 3.00 1jzuA4 ARG 38 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.10 1jzuA4 ILE 39 H -0.56 0.20 0.08 -0.55 8.25 7.42 1jzuA4 ILE 39 HA -0.63 0.19 1.01 -0.75 4.18 4.00 1jzuA4 ILE 39 HB -2.13 -0.06 -0.14 -0.04 1.89 -0.48 1jzuA4 ILE 39 HG12 -0.69 0.09 -0.32 -0.04 1.49 0.54 1jzuA4 ILE 39 HG13 -0.82 0.09 -0.22 -0.04 1.21 0.21 1jzuA4 ILE 39 HG23 -0.50 0.01 -0.32 -0.04 0.93 0.08 1jzuA4 ILE 39 HD13 -0.89 -0.03 -0.23 -0.04 0.88 -0.31 1jzuA4 SER 40 H -0.41 0.88 0.42 -0.55 8.46 8.81 1jzuA4 SER 40 HA -0.13 0.10 0.65 -0.75 4.49 4.36 1jzuA4 SER 40 HB2 -0.11 0.07 -0.14 -0.04 3.95 3.73 1jzuA4 SER 40 HB3 -0.13 -0.02 -0.03 -0.04 3.93 3.71 1jzuA4 PHE 41 H 0.35 0.15 0.18 -0.55 8.34 8.46 1jzuA4 PHE 41 HA -0.05 -0.01 0.75 -0.75 4.62 4.56 1jzuA4 PHE 41 HB2 -0.04 -0.02 0.10 -0.04 3.15 3.15 1jzuA4 PHE 41 HB3 -0.02 0.02 -0.02 -0.04 3.06 2.99 1jzuA4 PHE 41 HD2 -0.03 -0.06 0.04 -0.04 7.28 7.19 1jzuA4 PHE 41 HE2 -0.03 0.06 -0.07 -0.04 7.38 7.30 1jzuA4 PHE 41 HZ -0.04 0.00 -0.03 -0.04 7.32 7.20 1jzuA4 LEU 42 H 0.05 0.45 0.58 -0.55 8.37 8.91 1jzuA4 LEU 42 HA 0.02 0.10 0.88 -0.75 4.35 4.60 1jzuA4 LEU 42 HB2 -0.02 -0.09 0.03 -0.04 1.64 1.52 1jzuA4 LEU 42 HB3 0.01 0.17 0.13 -0.04 1.64 1.91 1jzuA4 LEU 42 HG -0.02 0.00 -0.11 -0.04 1.64 1.47 1jzuA4 LEU 42 HD13 -0.00 -0.04 -0.35 -0.04 0.93 0.50 1jzuA4 LEU 42 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1jzuA4 GLY 43 H 0.02 0.20 0.12 -0.55 8.43 8.21 1jzuA4 GLY 43 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 1jzuA4 GLY 43 HA3 0.01 0.05 0.42 -0.51 4.01 3.97 1jzuA4 GLU 44 H 0.03 0.77 0.27 -0.55 8.60 9.13 1jzuA4 GLU 44 HA 0.01 0.10 0.48 -0.75 4.29 4.13 1jzuA4 GLU 44 HB2 0.00 -0.01 -0.13 -0.04 2.09 1.91 1jzuA4 GLU 44 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1jzuA4 GLU 44 HG2 -0.00 0.09 0.10 -0.04 2.34 2.49 1jzuA4 GLU 44 HG3 -0.00 -0.11 -0.74 -0.04 2.34 1.45 1jzuA4 ASP 45 H 0.03 0.10 0.16 -0.55 8.40 8.14 1jzuA4 ASP 45 HA 0.04 -0.00 0.37 -0.75 4.63 4.29 1jzuA4 ASP 45 HB2 0.01 0.21 -0.01 -0.04 2.71 2.88 1jzuA4 ASP 45 HB3 0.03 -0.01 0.23 -0.04 2.70 2.91 1jzuA4 GLU 46 H 0.05 0.19 -0.07 -0.55 8.60 8.22 1jzuA4 GLU 46 HA 0.04 0.34 0.74 -0.75 4.29 4.66 1jzuA4 GLU 46 HB2 0.00 -0.10 -0.16 -0.04 2.09 1.79 1jzuA4 GLU 46 HB3 0.00 -0.10 -0.13 -0.04 1.99 1.72 1jzuA4 GLU 46 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.30 1jzuA4 GLU 46 HG3 -0.00 0.21 -0.63 -0.04 2.34 1.88 1jzuA4 LEU 47 H 0.09 0.46 0.25 -0.55 8.37 8.61 1jzuA4 LEU 47 HA -0.07 -0.17 1.20 -0.75 4.35 4.56 1jzuA4 LEU 47 HB2 -0.56 0.11 -0.06 -0.04 1.64 1.09 1jzuA4 LEU 47 HB3 -0.15 -0.04 0.02 -0.04 1.64 1.44 1jzuA4 LEU 47 HG 0.15 -0.01 0.03 -0.04 1.64 1.77 1jzuA4 LEU 47 HD13 -0.36 0.01 -0.26 -0.04 0.93 0.28 1jzuA4 LEU 47 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.63 1jzuA4 LYS 48 H -0.13 0.35 0.38 -0.55 8.42 8.46 1jzuA4 LYS 48 HA -0.03 0.40 1.26 -0.75 4.32 5.20 1jzuA4 LYS 48 HB2 -0.08 -0.05 -0.18 -0.04 1.87 1.53 1jzuA4 LYS 48 HB3 -0.04 -0.09 -0.20 -0.04 1.79 1.42 1jzuA4 LYS 48 HG2 -0.07 -0.03 -0.13 -0.04 1.46 1.19 1jzuA4 LYS 48 HG3 -0.09 0.04 -0.00 -0.04 1.46 1.37 1jzuA4 LYS 48 HD2 -0.18 0.01 -0.35 -0.04 1.69 1.12 1jzuA4 LYS 48 HD3 -0.14 -0.06 -0.24 -0.04 1.68 1.20 1jzuA4 LYS 48 HE2 -0.09 0.01 -0.14 -0.04 2.99 2.73 1jzuA4 LYS 48 HE3 -0.12 -0.01 -0.10 -0.04 2.99 2.72 1jzuA4 VAL 49 H -0.13 0.58 0.28 -0.55 8.24 8.42 1jzuA4 VAL 49 HA -0.42 0.27 1.02 -0.75 4.13 4.26 1jzuA4 VAL 49 HB -0.85 -0.02 -0.21 -0.04 2.12 1.00 1jzuA4 VAL 49 HG13 -0.21 -0.01 -0.00 -0.04 0.97 0.71 1jzuA4 VAL 49 HG23 -0.69 0.02 -0.42 -0.04 0.95 -0.19 1jzuA4 SER 50 H -0.28 0.45 0.27 -0.55 8.46 8.36 1jzuA4 SER 50 HA -0.43 0.21 0.71 -0.75 4.49 4.22 1jzuA4 SER 50 HB2 -0.21 0.02 0.14 -0.04 3.95 3.87 1jzuA4 SER 50 HB3 -0.26 -0.01 -0.01 -0.04 3.93 3.62 1jzuA4 TYR 51 H -0.66 0.29 0.34 -0.55 8.29 7.71 1jzuA4 TYR 51 HA -0.16 0.23 1.14 -0.75 4.56 5.01 1jzuA4 TYR 51 HB2 -0.11 0.04 -0.11 -0.04 3.06 2.83 1jzuA4 TYR 51 HB3 -0.14 -0.08 -0.27 -0.04 2.98 2.45 1jzuA4 TYR 51 HD2 -0.19 0.00 -0.20 -0.04 7.15 6.72 1jzuA4 TYR 51 HE2 -0.54 -0.03 -0.09 -0.04 6.85 6.14 1jzuA4 ALA 52 H 0.00 0.54 0.40 -0.55 8.40 8.80 1jzuA4 ALA 52 HA -0.03 0.06 0.69 -0.75 4.34 4.31 1jzuA4 ALA 52 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 1jzuA4 VAL 53 H 0.06 0.40 0.24 -0.55 8.24 8.39 1jzuA4 VAL 53 HA 0.01 0.44 1.21 -0.75 4.13 5.04 1jzuA4 VAL 53 HB 0.14 -0.02 0.22 -0.04 2.12 2.43 1jzuA4 VAL 53 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1jzuA4 VAL 53 HG23 -0.01 -0.06 -0.35 -0.04 0.95 0.48 1jzuA4 PRO 54 HA 0.07 0.21 0.82 -0.51 4.44 5.03 1jzuA4 PRO 54 HB2 0.03 0.08 -0.02 -0.04 2.28 2.33 1jzuA4 PRO 54 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1jzuA4 PRO 54 HG2 0.02 -0.03 -0.01 -0.04 2.03 1.97 1jzuA4 PRO 54 HG3 0.02 -0.01 -0.04 -0.04 2.03 1.97 1jzuA4 PRO 54 HD2 0.01 -0.10 0.32 -0.04 3.68 3.87 1jzuA4 PRO 54 HD3 0.01 0.18 0.08 -0.04 3.65 3.87 1jzuA4 LYS 55 H 0.05 0.33 0.05 -0.55 8.42 8.29 1jzuA4 LYS 55 HA 0.03 0.16 0.72 -0.75 4.32 4.48 1jzuA4 LYS 55 HB2 0.04 0.12 0.08 -0.04 1.87 2.07 1jzuA4 LYS 55 HB3 0.05 0.07 -0.10 -0.04 1.79 1.76 1jzuA4 LYS 55 HG2 0.07 -0.11 -0.10 -0.04 1.46 1.28 1jzuA4 LYS 55 HG3 0.03 0.06 -0.09 -0.04 1.46 1.42 1jzuA4 LYS 55 HD2 0.03 0.06 -0.05 -0.04 1.69 1.69 1jzuA4 LYS 55 HD3 0.07 0.01 -0.08 -0.04 1.68 1.64 1jzuA4 LYS 55 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.85 1jzuA4 LYS 55 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1jzuA4 PRO 56 HA 0.02 -0.10 0.39 -0.51 4.44 4.24 1jzuA4 PRO 56 HB2 0.02 0.11 0.07 -0.04 2.28 2.43 1jzuA4 PRO 56 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 1jzuA4 PRO 56 HG2 0.02 0.07 0.02 -0.04 2.03 2.11 1jzuA4 PRO 56 HG3 0.02 0.08 -0.08 -0.04 2.03 2.00 1jzuA4 PRO 56 HD2 0.02 0.25 0.07 -0.04 3.68 3.99 1jzuA4 PRO 56 HD3 0.02 0.13 0.06 -0.04 3.65 3.82 1jzuA4 ASN 57 H 0.01 0.15 0.17 -0.55 8.53 8.31 1jzuA4 ASN 57 HA 0.01 0.01 0.35 -0.75 4.76 4.38 1jzuA4 ASN 57 HB2 0.01 0.26 -0.06 -0.04 2.88 3.05 1jzuA4 ASN 57 HB3 0.01 -0.02 0.21 -0.04 2.79 2.94 1jzuA4 ASN 57 HD21 0.02 0.10 -0.25 -0.04 7.03 6.85 1jzuA4 ASN 57 HD22 0.02 0.09 -0.07 -0.04 7.74 7.73 1jzuA4 GLY 58 H 0.01 -0.07 -0.21 -0.55 8.43 7.62 1jzuA4 GLY 58 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1jzuA4 GLY 58 HA3 0.01 0.24 0.73 -0.51 4.01 4.48 1jzuA4 CYS 59 H 0.02 0.08 -0.11 -0.55 8.50 7.94 1jzuA4 CYS 59 HA 0.02 0.04 0.07 -0.75 4.58 3.96 1jzuA4 CYS 59 HB2 0.02 0.28 0.11 -0.04 2.97 3.34 1jzuA4 CYS 59 HB3 0.02 0.01 0.01 -0.04 2.97 2.96 1jzuA4 ARG 60 H 0.03 0.28 -0.04 -0.55 8.46 8.18 1jzuA4 ARG 60 HA 0.04 0.13 0.51 -0.75 4.34 4.27 1jzuA4 ARG 60 HB2 0.03 0.09 0.08 -0.04 1.90 2.06 1jzuA4 ARG 60 HB3 0.05 -0.14 0.22 -0.04 1.80 1.89 1jzuA4 ARG 60 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 1jzuA4 ARG 60 HG3 0.02 0.01 -0.04 -0.04 1.67 1.63 1jzuA4 ARG 60 HD2 0.01 0.02 -0.11 -0.04 3.22 3.11 1jzuA4 ARG 60 HD3 0.02 -0.16 -0.36 -0.04 3.22 2.67 1jzuA4 LYS 61 H 0.10 0.22 0.21 -0.55 8.42 8.39 1jzuA4 LYS 61 HA 0.12 0.24 0.62 -0.75 4.32 4.55 1jzuA4 LYS 61 HB2 0.06 0.16 -0.23 -0.04 1.87 1.82 1jzuA4 LYS 61 HB3 0.09 -0.06 -0.07 -0.04 1.79 1.71 1jzuA4 LYS 61 HG2 0.09 -0.05 -0.26 -0.04 1.46 1.20 1jzuA4 LYS 61 HG3 0.06 -0.02 -0.30 -0.04 1.46 1.16 1jzuA4 LYS 61 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.49 1jzuA4 LYS 61 HD3 0.03 0.07 -0.11 -0.04 1.68 1.63 1jzuA4 LYS 61 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1jzuA4 LYS 61 HE3 0.05 0.03 -0.09 -0.04 2.99 2.94 1jzuA4 TRP 62 H 0.21 0.63 0.31 -0.55 7.97 8.57 1jzuA4 TRP 62 HA 0.02 0.05 0.79 -0.75 4.62 4.73 1jzuA4 TRP 62 HB2 0.03 0.04 -0.12 -0.04 3.23 3.14 1jzuA4 TRP 62 HB3 0.05 0.06 0.05 -0.04 3.23 3.35 1jzuA4 TRP 62 HD1 0.08 -0.01 -0.13 -0.04 7.22 7.11 1jzuA4 TRP 62 HE1 0.06 -0.07 -0.04 -0.04 10.20 10.10 1jzuA4 TRP 62 HE3 0.01 0.07 0.23 -0.04 7.59 7.86 1jzuA4 TRP 62 HZ2 0.02 -0.06 0.05 -0.04 7.44 7.40 1jzuA4 TRP 62 HZ3 0.00 -0.03 0.08 -0.04 7.13 7.13 1jzuA4 TRP 62 HH2 0.00 -0.05 0.05 -0.04 7.19 7.15 1jzuA4 GLU 63 H -0.88 0.14 0.21 -0.55 8.60 7.52 1jzuA4 GLU 63 HA -0.33 0.54 1.17 -0.75 4.29 4.91 1jzuA4 GLU 63 HB2 -0.26 -0.04 -0.02 -0.04 2.09 1.73 1jzuA4 GLU 63 HB3 -0.54 -0.03 0.09 -0.04 1.99 1.47 1jzuA4 GLU 63 HG2 -0.35 0.08 -0.02 -0.04 2.34 2.01 1jzuA4 GLU 63 HG3 -0.25 -0.03 -0.12 -0.04 2.34 1.90 1jzuA4 THR 64 H -0.64 0.42 0.34 -0.55 8.28 7.86 1jzuA4 THR 64 HA -0.42 0.09 0.72 -0.75 4.39 4.03 1jzuA4 THR 64 HB -0.22 0.03 -0.04 -0.04 4.32 4.05 1jzuA4 THR 64 HG23 0.28 -0.01 -0.15 -0.04 1.22 1.30 1jzuA4 THR 65 H -0.16 0.18 0.10 -0.55 8.28 7.85 1jzuA4 THR 65 HA -0.28 0.17 0.75 -0.75 4.39 4.28 1jzuA4 THR 65 HB -0.10 0.01 0.10 -0.04 4.32 4.29 1jzuA4 THR 65 HG23 -0.09 -0.01 -0.25 -0.04 1.22 0.83 1jzuA4 PHE 66 H -0.01 0.41 0.12 -0.55 8.34 8.30 1jzuA4 PHE 66 HA -0.02 0.17 0.86 -0.75 4.62 4.87 1jzuA4 PHE 66 HB2 0.08 0.11 0.09 -0.04 3.15 3.38 1jzuA4 PHE 66 HB3 0.18 -0.00 -0.12 -0.04 3.06 3.07 1jzuA4 PHE 66 HD2 0.06 -0.07 -0.49 -0.04 7.28 6.74 1jzuA4 PHE 66 HE2 0.13 -0.01 -0.16 -0.04 7.38 7.30 1jzuA4 PHE 66 HZ 0.15 0.02 -0.13 -0.04 7.32 7.32 1jzuA4 LYS 67 H -0.05 0.24 0.12 -0.55 8.42 8.18 1jzuA4 LYS 67 HA 0.15 0.34 0.83 -0.75 4.32 4.88 1jzuA4 LYS 67 HB2 -0.00 0.00 -0.27 -0.04 1.87 1.56 1jzuA4 LYS 67 HB3 -0.02 -0.04 -0.34 -0.04 1.79 1.35 1jzuA4 LYS 67 HG2 -0.05 0.05 -0.23 -0.04 1.46 1.19 1jzuA4 LYS 67 HG3 -0.04 0.00 -0.13 -0.04 1.46 1.26 1jzuA4 LYS 67 HD2 -0.11 -0.05 0.20 -0.04 1.69 1.69 1jzuA4 LYS 67 HD3 -0.08 0.01 0.01 -0.04 1.68 1.57 1jzuA4 LYS 67 HE2 -0.05 -0.00 -0.10 -0.04 2.99 2.79 1jzuA4 LYS 67 HE3 -0.04 -0.16 -0.30 -0.04 2.99 2.45 1jzuA4 LYS 68 H 0.13 0.40 0.15 -0.55 8.42 8.54 1jzuA4 LYS 68 HA -0.21 0.14 0.61 -0.75 4.32 4.12 1jzuA4 LYS 68 HB2 -2.00 0.00 0.02 -0.04 1.87 -0.14 1jzuA4 LYS 68 HB3 -0.56 0.29 0.02 -0.04 1.79 1.51 1jzuA4 LYS 68 HG2 -0.34 0.20 -0.25 -0.04 1.46 1.04 1jzuA4 LYS 68 HG3 -0.52 -0.12 -0.75 -0.04 1.46 0.03 1jzuA4 LYS 68 HD2 -1.03 -0.03 -0.31 -0.04 1.69 0.29 1jzuA4 LYS 68 HD3 -0.35 -0.06 -0.38 -0.04 1.68 0.86 1jzuA4 LYS 68 HE2 -0.07 0.00 -0.20 -0.04 2.99 2.68 1jzuA4 LYS 68 HE3 0.35 -0.00 -0.25 -0.04 2.99 3.04 1jzuA4 THR 69 H -0.29 0.34 0.38 -0.55 8.28 8.15 1jzuA4 THR 69 HA 0.06 0.15 1.03 -0.75 4.39 4.88 1jzuA4 THR 69 HB -0.00 0.04 0.21 -0.04 4.32 4.52 1jzuA4 THR 69 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.24 1jzuA4 SER 70 H 0.14 0.18 0.22 -0.55 8.46 8.46 1jzuA4 SER 70 HA 0.24 0.49 1.04 -0.75 4.49 5.51 1jzuA4 SER 70 HB2 0.19 0.04 0.00 -0.04 3.95 4.15 1jzuA4 SER 70 HB3 0.20 -0.02 -0.14 -0.04 3.93 3.94 1jzuA4 ASP 71 H 0.23 -0.03 0.29 -0.55 8.40 8.35 1jzuA4 ASP 71 HA 0.13 0.13 0.73 -0.75 4.63 4.87 1jzuA4 ASP 71 HB2 0.19 -0.13 0.07 -0.04 2.71 2.81 1jzuA4 ASP 71 HB3 0.08 0.07 0.07 -0.04 2.70 2.88 1jzuA4 ASP 72 H 0.08 0.08 0.16 -0.55 8.40 8.17 1jzuA4 ASP 72 HA 0.11 0.20 0.56 -0.75 4.63 4.74 1jzuA4 ASP 72 HB2 0.07 0.07 0.09 -0.04 2.71 2.89 1jzuA4 ASP 72 HB3 0.05 -0.03 0.08 -0.04 2.70 2.75 1jzuA4 GLY 73 H 0.05 0.17 0.08 -0.55 8.43 8.18 1jzuA4 GLY 73 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.88 1jzuA4 GLY 73 HA3 -0.01 0.08 0.55 -0.51 4.01 4.12 1jzuA4 GLU 74 H -0.00 0.51 -0.48 -0.55 8.60 8.08 1jzuA4 GLU 74 HA -0.23 0.16 0.77 -0.75 4.29 4.24 1jzuA4 GLU 74 HB2 0.00 0.03 0.01 -0.04 2.09 2.10 1jzuA4 GLU 74 HB3 -0.04 -0.01 0.17 -0.04 1.99 2.07 1jzuA4 GLU 74 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.23 1jzuA4 GLU 74 HG3 -0.07 0.06 -0.15 -0.04 2.34 2.14 1jzuA4 VAL 75 H 0.03 0.34 0.13 -0.55 8.24 8.19 1jzuA4 VAL 75 HA 0.19 0.27 0.88 -0.75 4.13 4.71 1jzuA4 VAL 75 HB 0.41 0.12 -0.16 -0.04 2.12 2.46 1jzuA4 VAL 75 HG13 0.07 0.05 -0.03 -0.04 0.97 1.01 1jzuA4 VAL 75 HG23 0.18 -0.01 -0.17 -0.04 0.95 0.90 1jzuA4 TYR 76 H 0.25 0.09 0.21 -0.55 8.29 8.28 1jzuA4 TYR 76 HA 0.07 -0.06 1.15 -0.75 4.56 4.96 1jzuA4 TYR 76 HB2 0.05 0.00 -0.04 -0.04 3.06 3.03 1jzuA4 TYR 76 HB3 0.07 -0.08 0.18 -0.04 2.98 3.12 1jzuA4 TYR 76 HD2 0.03 -0.10 -0.02 -0.04 7.15 7.03 1jzuA4 TYR 76 HE2 0.05 -0.02 -0.17 -0.04 6.85 6.67 1jzuA4 TYR 77 H -0.09 0.22 0.23 -0.55 8.29 8.09 1jzuA4 TYR 77 HA -0.06 0.60 1.07 -0.75 4.56 5.41 1jzuA4 TYR 77 HB2 0.04 -0.09 -0.05 -0.04 3.06 2.91 1jzuA4 TYR 77 HB3 -0.03 -0.04 -0.02 -0.04 2.98 2.85 1jzuA4 TYR 77 HD2 0.06 0.09 -0.18 -0.04 7.15 7.09 1jzuA4 TYR 77 HE2 0.04 -0.00 -0.25 -0.04 6.85 6.60 1jzuA4 SER 78 H -0.33 0.29 0.35 -0.55 8.46 8.23 1jzuA4 SER 78 HA -0.19 0.01 0.70 -0.75 4.49 4.25 1jzuA4 SER 78 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.89 1jzuA4 SER 78 HB3 -0.03 0.23 0.23 -0.04 3.93 4.32 1jzuA4 GLU 79 H -0.10 0.39 0.12 -0.55 8.60 8.45 1jzuA4 GLU 79 HA -0.10 0.13 0.65 -0.75 4.29 4.21 1jzuA4 GLU 79 HB2 -0.14 -0.07 0.28 -0.04 2.09 2.12 1jzuA4 GLU 79 HB3 -0.26 0.01 -0.12 -0.04 1.99 1.58 1jzuA4 GLU 79 HG2 -0.15 -0.06 -0.17 -0.04 2.34 1.92 1jzuA4 GLU 79 HG3 -0.11 0.01 -0.21 -0.04 2.34 1.98 1jzuA4 GLU 80 H -0.08 0.09 0.17 -0.55 8.60 8.23 1jzuA4 GLU 80 HA -0.04 0.03 0.37 -0.75 4.29 3.89 1jzuA4 GLU 80 HB2 -0.04 0.04 -0.31 -0.04 2.09 1.74 1jzuA4 GLU 80 HB3 -0.02 -0.14 0.19 -0.04 1.99 1.98 1jzuA4 GLU 80 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 1jzuA4 GLU 80 HG3 -0.04 0.01 0.09 -0.04 2.34 2.35 1jzuA4 ALA 81 H -0.01 0.06 0.18 -0.55 8.40 8.08 1jzuA4 ALA 81 HA -0.00 0.08 0.44 -0.75 4.34 4.10 1jzuA4 ALA 81 HB3 0.00 0.00 0.21 -0.04 1.41 1.59 1jzuA4 LYS 82 H 0.01 0.21 0.18 -0.55 8.42 8.27 1jzuA4 LYS 82 HA 0.03 0.28 0.92 -0.75 4.32 4.79 1jzuA4 LYS 82 HB2 0.03 0.10 0.13 -0.04 1.87 2.09 1jzuA4 LYS 82 HB3 0.03 -0.01 0.17 -0.04 1.79 1.95 1jzuA4 LYS 82 HG2 0.02 0.11 -0.08 -0.04 1.46 1.47 1jzuA4 LYS 82 HG3 0.02 -0.10 -0.14 -0.04 1.46 1.19 1jzuA4 LYS 82 HD2 0.02 -0.16 -0.10 -0.04 1.69 1.41 1jzuA4 LYS 82 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1jzuA4 LYS 82 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1jzuA4 LYS 82 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1jzuA4 LYS 83 H 0.01 0.40 -0.36 -0.55 8.42 7.92 1jzuA4 LYS 83 HA 0.04 0.11 1.13 -0.75 4.32 4.85 1jzuA4 LYS 83 HB2 -0.02 0.16 -0.12 -0.04 1.87 1.85 1jzuA4 LYS 83 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 1jzuA4 LYS 83 HG2 0.03 -0.13 -0.02 -0.04 1.46 1.30 1jzuA4 LYS 83 HG3 0.00 -0.12 -0.05 -0.04 1.46 1.25 1jzuA4 LYS 83 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 1jzuA4 LYS 83 HD3 0.03 0.05 -0.10 -0.04 1.68 1.63 1jzuA4 LYS 83 HE2 0.03 0.00 -0.12 -0.04 2.99 2.86 1jzuA4 LYS 83 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.83 1jzuA4 LYS 84 H 0.06 0.70 0.41 -0.55 8.42 9.03 1jzuA4 LYS 84 HA -0.08 -0.03 0.86 -0.75 4.32 4.32 1jzuA4 LYS 84 HB2 0.13 -0.00 0.03 -0.04 1.87 1.98 1jzuA4 LYS 84 HB3 0.09 0.10 -0.17 -0.04 1.79 1.76 1jzuA4 LYS 84 HG2 0.11 0.02 -0.11 -0.04 1.46 1.44 1jzuA4 LYS 84 HG3 0.18 -0.02 -0.08 -0.04 1.46 1.50 1jzuA4 LYS 84 HD2 0.28 -0.02 -0.10 -0.04 1.69 1.82 1jzuA4 LYS 84 HD3 0.14 0.02 -0.12 -0.04 1.68 1.68 1jzuA4 LYS 84 HE2 0.11 0.01 -0.07 -0.04 2.99 2.99 1jzuA4 LYS 84 HE3 0.16 -0.01 -0.07 -0.04 2.99 3.03 1jzuA4 VAL 85 H -0.34 0.78 0.52 -0.55 8.24 8.65 1jzuA4 VAL 85 HA 0.01 0.16 1.03 -0.75 4.13 4.58 1jzuA4 VAL 85 HB 0.01 0.19 -0.01 -0.04 2.12 2.28 1jzuA4 VAL 85 HG13 0.08 0.01 -0.27 -0.04 0.97 0.75 1jzuA4 VAL 85 HG23 0.08 -0.08 -0.15 -0.04 0.95 0.76 1jzuA4 GLU 86 H -0.51 0.40 0.29 -0.55 8.60 8.24 1jzuA4 GLU 86 HA 0.07 0.08 1.18 -0.75 4.29 4.86 1jzuA4 GLU 86 HB2 0.36 0.02 0.02 -0.04 2.09 2.45 1jzuA4 GLU 86 HB3 -0.54 -0.01 0.20 -0.04 1.99 1.61 1jzuA4 GLU 86 HG2 0.27 0.02 0.01 -0.04 2.34 2.60 1jzuA4 GLU 86 HG3 0.18 -0.01 -0.03 -0.04 2.34 2.44 1jzuA4 VAL 87 H 0.04 0.31 0.50 -0.55 8.24 8.54 1jzuA4 VAL 87 HA -0.11 0.04 0.95 -0.75 4.13 4.26 1jzuA4 VAL 87 HB 0.06 0.05 0.13 -0.04 2.12 2.32 1jzuA4 VAL 87 HG13 -0.07 -0.04 -0.19 -0.04 0.97 0.63 1jzuA4 VAL 87 HG23 0.08 -0.04 -0.20 -0.04 0.95 0.75 1jzuA4 LEU 88 H -0.12 0.83 0.62 -0.55 8.37 9.16 1jzuA4 LEU 88 HA -0.01 0.13 0.85 -0.75 4.35 4.56 1jzuA4 LEU 88 HB2 0.07 0.03 0.05 -0.04 1.64 1.75 1jzuA4 LEU 88 HB3 0.02 0.10 0.17 -0.04 1.64 1.89 1jzuA4 LEU 88 HG 0.04 -0.09 0.16 -0.04 1.64 1.71 1jzuA4 LEU 88 HD13 0.13 0.02 0.01 -0.04 0.93 1.05 1jzuA4 LEU 88 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 1jzuA4 ASP 89 H 0.00 0.18 0.13 -0.55 8.40 8.17 1jzuA4 ASP 89 HA 0.05 0.01 0.45 -0.75 4.63 4.38 1jzuA4 ASP 89 HB2 -0.09 -0.00 -0.25 -0.04 2.71 2.32 1jzuA4 ASP 89 HB3 -0.05 -0.14 0.44 -0.04 2.70 2.91 1jzuA4 THR 90 H -0.06 0.49 -0.43 -0.55 8.28 7.73 1jzuA4 THR 90 HA -0.01 0.00 0.26 -0.75 4.39 3.89 1jzuA4 THR 90 HB -0.12 0.02 -0.25 -0.04 4.32 3.92 1jzuA4 THR 90 HG23 -0.06 -0.05 0.22 -0.04 1.22 1.28 1jzuA4 ASP 91 H 0.11 0.21 -0.04 -0.55 8.40 8.14 1jzuA4 ASP 91 HA -0.23 0.10 0.40 -0.75 4.63 4.14 1jzuA4 ASP 91 HB2 -0.86 0.06 -0.01 -0.04 2.71 1.86 1jzuA4 ASP 91 HB3 -0.95 -0.05 -0.09 -0.04 2.70 1.57 1jzuA4 TYR 92 H 0.25 0.01 -0.73 -0.55 8.29 7.27 1jzuA4 TYR 92 HA -0.02 0.50 0.83 -0.75 4.56 5.11 1jzuA4 TYR 92 HB2 -0.05 -0.05 -0.01 -0.04 3.06 2.91 1jzuA4 TYR 92 HB3 -0.02 -0.01 0.02 -0.04 2.98 2.92 1jzuA4 TYR 92 HD2 -0.03 -0.20 -0.13 -0.04 7.15 6.74 1jzuA4 TYR 92 HE2 0.02 -0.06 -0.17 -0.04 6.85 6.61 1jzuA4 LYS 93 H -0.05 0.01 -0.03 -0.55 8.42 7.79 1jzuA4 LYS 93 HA -0.05 0.27 0.96 -0.75 4.32 4.74 1jzuA4 LYS 93 HB2 -0.15 0.00 0.04 -0.04 1.87 1.72 1jzuA4 LYS 93 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.69 1jzuA4 LYS 93 HG2 -0.21 0.03 0.16 -0.04 1.46 1.40 1jzuA4 LYS 93 HG3 -0.54 -0.10 0.09 -0.04 1.46 0.87 1jzuA4 LYS 93 HD2 -0.16 -0.02 0.03 -0.04 1.69 1.49 1jzuA4 LYS 93 HD3 -0.10 0.02 0.04 -0.04 1.68 1.60 1jzuA4 LYS 93 HE2 -0.09 0.21 0.15 -0.04 2.99 3.22 1jzuA4 LYS 93 HE3 -0.46 -0.09 0.09 -0.04 2.99 2.49 1jzuA4 SER 94 H -0.31 0.05 0.14 -0.55 8.46 7.79 1jzuA4 SER 94 HA -0.13 0.14 0.47 -0.75 4.49 4.21 1jzuA4 SER 94 HB2 -0.11 -0.03 0.07 -0.04 3.95 3.84 1jzuA4 SER 94 HB3 -0.16 0.25 -0.02 -0.04 3.93 3.96 1jzuA4 TYR 95 H -0.72 0.11 0.26 -0.55 8.29 7.38 1jzuA4 TYR 95 HA -0.10 0.21 1.14 -0.75 4.56 5.05 1jzuA4 TYR 95 HB2 -0.08 0.02 0.03 -0.04 3.06 2.99 1jzuA4 TYR 95 HB3 -0.06 0.01 0.07 -0.04 2.98 2.96 1jzuA4 TYR 95 HD2 -0.05 0.03 0.04 -0.04 7.15 7.13 1jzuA4 TYR 95 HE2 -0.03 0.06 0.07 -0.04 6.85 6.92 1jzuA4 ALA 96 H -0.07 0.69 0.32 -0.55 8.40 8.80 1jzuA4 ALA 96 HA -0.07 0.04 0.82 -0.75 4.34 4.37 1jzuA4 ALA 96 HB3 -0.29 -0.06 -0.30 -0.04 1.41 0.73 1jzuA4 VAL 97 H -0.21 0.91 0.40 -0.55 8.24 8.79 1jzuA4 VAL 97 HA -0.65 0.09 1.18 -0.75 4.13 4.00 1jzuA4 VAL 97 HB -2.88 0.07 0.04 -0.04 2.12 -0.70 1jzuA4 VAL 97 HG13 -0.27 -0.01 -0.28 -0.04 0.97 0.37 1jzuA4 VAL 97 HG23 -0.23 -0.02 -0.10 -0.04 0.95 0.56 1jzuA4 ILE 98 H -0.45 0.68 0.41 -0.55 8.25 8.34 1jzuA4 ILE 98 HA -0.19 0.22 1.23 -0.75 4.18 4.68 1jzuA4 ILE 98 HB -0.03 -0.09 -0.07 -0.04 1.89 1.66 1jzuA4 ILE 98 HG12 0.15 -0.04 -0.27 -0.04 1.49 1.28 1jzuA4 ILE 98 HG13 0.04 -0.03 -0.46 -0.04 1.21 0.72 1jzuA4 ILE 98 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 1jzuA4 ILE 98 HD13 -0.12 0.10 -0.53 -0.04 0.88 0.28 1jzuA4 TYR 99 H -0.30 0.41 0.31 -0.55 8.29 8.17 1jzuA4 TYR 99 HA 0.12 -0.08 1.16 -0.75 4.56 5.01 1jzuA4 TYR 99 HB2 -0.00 0.13 0.03 -0.04 3.06 3.18 1jzuA4 TYR 99 HB3 0.26 -0.05 0.09 -0.04 2.98 3.24 1jzuA4 TYR 99 HD2 0.21 0.03 -0.11 -0.04 7.15 7.24 1jzuA4 TYR 99 HE2 0.17 0.01 0.03 -0.04 6.85 7.02 1jzuA4 ALA 100 H 0.13 0.50 0.40 -0.55 8.40 8.89 1jzuA4 ALA 100 HA 0.13 0.07 0.91 -0.75 4.34 4.70 1jzuA4 ALA 100 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.39 1jzuA4 THR 101 H 0.15 0.36 0.29 -0.55 8.28 8.53 1jzuA4 THR 101 HA 0.17 0.28 1.03 -0.75 4.39 5.11 1jzuA4 THR 101 HB 0.19 -0.01 0.15 -0.04 4.32 4.61 1jzuA4 THR 101 HG23 0.40 0.02 -0.16 -0.04 1.22 1.44 1jzuA4 ARG 102 H 0.10 0.45 0.36 -0.55 8.46 8.82 1jzuA4 ARG 102 HA 0.06 0.14 1.05 -0.75 4.34 4.84 1jzuA4 ARG 102 HB2 0.05 -0.03 -0.02 -0.04 1.90 1.86 1jzuA4 ARG 102 HB3 0.07 0.02 -0.19 -0.04 1.80 1.66 1jzuA4 ARG 102 HG2 0.07 0.02 -0.02 -0.04 1.67 1.70 1jzuA4 ARG 102 HG3 0.06 -0.02 -0.14 -0.04 1.67 1.52 1jzuA4 ARG 102 HD2 0.06 0.01 -0.14 -0.04 3.22 3.10 1jzuA4 ARG 102 HD3 0.05 -0.02 -0.15 -0.04 3.22 3.07 1jzuA4 VAL 103 H 0.04 0.25 -0.02 -0.55 8.24 7.97 1jzuA4 VAL 103 HA 0.04 0.36 0.97 -0.75 4.13 4.73 1jzuA4 VAL 103 HB 0.04 0.08 0.13 -0.04 2.12 2.32 1jzuA4 VAL 103 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 1jzuA4 VAL 103 HG23 0.05 0.05 -0.14 -0.04 0.95 0.87 1jzuA4 LYS 104 H 0.02 0.42 0.14 -0.55 8.42 8.45 1jzuA4 LYS 104 HA 0.02 0.06 0.76 -0.75 4.32 4.41 1jzuA4 LYS 104 HB2 0.02 0.04 -0.14 -0.04 1.87 1.74 1jzuA4 LYS 104 HB3 0.02 0.03 0.10 -0.04 1.79 1.89 1jzuA4 LYS 104 HG2 0.01 0.04 -0.19 -0.04 1.46 1.28 1jzuA4 LYS 104 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 1jzuA4 LYS 104 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1jzuA4 LYS 104 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1jzuA4 LYS 104 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1jzuA4 LYS 104 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1jzuA4 ASP 105 H 0.01 0.17 0.05 -0.55 8.40 8.08 1jzuA4 ASP 105 HA 0.01 0.04 0.29 -0.75 4.63 4.22 1jzuA4 ASP 105 HB2 0.01 0.05 0.20 -0.04 2.71 2.92 1jzuA4 ASP 105 HB3 0.01 0.00 0.12 -0.04 2.70 2.79 1jzuA4 GLY 106 H 0.01 -0.09 -0.41 -0.55 8.43 7.39 1jzuA4 GLY 106 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 1jzuA4 GLY 106 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 1jzuA4 ARG 107 H 0.02 0.27 0.16 -0.55 8.46 8.35 1jzuA4 ARG 107 HA 0.02 0.19 0.91 -0.75 4.34 4.70 1jzuA4 ARG 107 HB2 0.02 0.06 0.07 -0.04 1.90 2.01 1jzuA4 ARG 107 HB3 0.02 0.04 -0.17 -0.04 1.80 1.64 1jzuA4 ARG 107 HG2 0.03 0.00 -0.27 -0.04 1.67 1.39 1jzuA4 ARG 107 HG3 0.02 0.02 -0.09 -0.04 1.67 1.58 1jzuA4 ARG 107 HD2 0.02 0.03 -0.04 -0.04 3.22 3.18 1jzuA4 ARG 107 HD3 0.02 -0.09 0.17 -0.04 3.22 3.28 1jzuA4 THR 108 H 0.02 0.22 0.22 -0.55 8.28 8.19 1jzuA4 THR 108 HA 0.04 0.36 1.15 -0.75 4.39 5.19 1jzuA4 THR 108 HB 0.02 -0.06 -0.01 -0.04 4.32 4.23 1jzuA4 THR 108 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1jzuA4 LEU 109 H 0.07 0.54 0.39 -0.55 8.37 8.81 1jzuA4 LEU 109 HA 0.07 0.21 1.02 -0.75 4.35 4.89 1jzuA4 LEU 109 HB2 0.07 -0.07 0.06 -0.04 1.64 1.65 1jzuA4 LEU 109 HB3 0.06 0.04 -0.00 -0.04 1.64 1.70 1jzuA4 LEU 109 HG 0.05 -0.00 -0.13 -0.04 1.64 1.51 1jzuA4 LEU 109 HD13 0.04 0.02 -0.00 -0.04 0.93 0.95 1jzuA4 LEU 109 HD23 0.04 0.02 -0.41 -0.04 0.89 0.51 1jzuA4 HIS 110 H 0.12 0.47 0.34 -0.55 8.41 8.79 1jzuA4 HIS 110 HA 0.05 0.23 1.17 -0.75 4.63 5.32 1jzuA4 HIS 110 HB2 0.00 -0.03 -0.02 -0.04 3.26 3.18 1jzuA4 HIS 110 HB3 -0.00 -0.01 0.19 -0.04 3.20 3.34 1jzuA4 HIS 110 HD2 -0.05 -0.01 -0.08 -0.04 6.97 6.79 1jzuA4 HIS 110 HE1 -0.35 -0.02 -0.06 -0.04 7.75 7.28 1jzuA4 MET 111 H -0.22 0.58 0.35 -0.55 8.47 8.63 1jzuA4 MET 111 HA -0.16 0.35 0.91 -0.75 4.52 4.86 1jzuA4 MET 111 HB2 -0.03 -0.03 -0.05 -0.04 2.15 2.00 1jzuA4 MET 111 HB3 -0.02 0.04 -0.09 -0.04 2.03 1.92 1jzuA4 MET 111 HG2 0.03 -0.06 -0.01 -0.04 2.63 2.54 1jzuA4 MET 111 HG3 0.03 -0.03 -0.17 -0.04 2.56 2.34 1jzuA4 MET 111 HE3 0.09 -0.07 -0.37 -0.04 2.10 1.71 1jzuA4 MET 112 H -0.10 0.44 0.25 -0.55 8.47 8.51 1jzuA4 MET 112 HA 0.20 0.01 0.93 -0.75 4.52 4.92 1jzuA4 MET 112 HB2 -0.14 -0.06 0.05 -0.04 2.15 1.97 1jzuA4 MET 112 HB3 0.03 0.05 -0.17 -0.04 2.03 1.90 1jzuA4 MET 112 HG2 -0.46 0.01 -0.06 -0.04 2.63 2.08 1jzuA4 MET 112 HG3 0.06 -0.02 -0.02 -0.04 2.56 2.54 1jzuA4 MET 112 HE3 -0.06 0.00 -0.05 -0.04 2.10 1.95 1jzuA4 ARG 113 H 0.28 0.33 0.17 -0.55 8.46 8.69 1jzuA4 ARG 113 HA -0.03 0.18 0.93 -0.75 4.34 4.67 1jzuA4 ARG 113 HB2 -0.05 -0.08 -0.16 -0.04 1.90 1.57 1jzuA4 ARG 113 HB3 -0.17 0.12 0.10 -0.04 1.80 1.81 1jzuA4 ARG 113 HG2 -0.70 -0.05 -0.19 -0.04 1.67 0.68 1jzuA4 ARG 113 HG3 -0.21 0.03 -0.05 -0.04 1.67 1.40 1jzuA4 ARG 113 HD2 -0.05 -0.00 -0.17 -0.04 3.22 2.95 1jzuA4 ARG 113 HD3 -0.05 -0.04 -0.19 -0.04 3.22 2.90 1jzuA4 LEU 114 H -0.18 0.25 0.24 -0.55 8.37 8.13 1jzuA4 LEU 114 HA -0.45 -0.02 1.22 -0.75 4.35 4.35 1jzuA4 LEU 114 HB2 0.03 0.03 -0.04 -0.04 1.64 1.62 1jzuA4 LEU 114 HB3 -0.03 -0.22 0.32 -0.04 1.64 1.67 1jzuA4 LEU 114 HG -0.30 0.02 0.03 -0.04 1.64 1.35 1jzuA4 LEU 114 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 1jzuA4 LEU 114 HD23 -0.06 0.06 -0.30 -0.04 0.89 0.54 1jzuA4 TYR 115 H -0.25 0.36 0.20 -0.55 8.29 8.06 1jzuA4 TYR 115 HA 0.01 0.32 0.76 -0.75 4.56 4.90 1jzuA4 TYR 115 HB2 -0.57 -0.05 0.00 -0.04 3.06 2.40 1jzuA4 TYR 115 HB3 -0.31 -0.04 -0.11 -0.04 2.98 2.48 1jzuA4 TYR 115 HD2 -0.04 -0.04 -0.36 -0.04 7.15 6.67 1jzuA4 TYR 115 HE2 0.15 0.02 -0.26 -0.04 6.85 6.72 1jzuA4 SER 116 H 0.20 0.24 0.38 -0.55 8.46 8.75 1jzuA4 SER 116 HA -0.02 0.09 1.15 -0.75 4.49 4.96 1jzuA4 SER 116 HB2 0.00 -0.08 -0.04 -0.04 3.95 3.80 1jzuA4 SER 116 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 1jzuA4 ARG 117 H -0.05 0.43 0.31 -0.55 8.46 8.60 1jzuA4 ARG 117 HA 0.10 0.40 0.59 -0.75 4.34 4.67 1jzuA4 ARG 117 HB2 -0.06 0.12 0.27 -0.04 1.90 2.20 1jzuA4 ARG 117 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1jzuA4 ARG 117 HG2 -0.03 0.00 -0.11 -0.04 1.67 1.50 1jzuA4 ARG 117 HG3 0.06 -0.06 0.06 -0.04 1.67 1.69 1jzuA4 ARG 117 HD2 -0.03 0.07 -0.15 -0.04 3.22 3.07 1jzuA4 ARG 117 HD3 0.05 0.28 -0.06 -0.04 3.22 3.45 1jzuA4 SER 118 H -0.11 0.16 0.05 -0.55 8.46 8.01 1jzuA4 SER 118 HA -0.28 0.25 0.92 -0.75 4.49 4.62 1jzuA4 SER 118 HB2 -0.07 -0.01 0.08 -0.04 3.95 3.90 1jzuA4 SER 118 HB3 -0.09 -0.04 0.11 -0.04 3.93 3.86 1jzuA4 PRO 119 HA -0.16 0.07 0.31 -0.51 4.44 4.14 1jzuA4 PRO 119 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.17 1jzuA4 PRO 119 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1jzuA4 PRO 119 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 1jzuA4 PRO 119 HG3 -0.09 0.07 0.09 -0.04 2.03 2.06 1jzuA4 PRO 119 HD2 -0.12 0.06 0.22 -0.04 3.68 3.80 1jzuA4 PRO 119 HD3 -0.29 0.21 0.19 -0.04 3.65 3.72 1jzuA4 GLU 120 H -0.07 -0.02 -0.44 -0.55 8.60 7.53 1jzuA4 GLU 120 HA -0.02 0.06 0.49 -0.75 4.29 4.07 1jzuA4 GLU 120 HB2 -0.02 0.00 0.02 -0.04 2.09 2.06 1jzuA4 GLU 120 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.90 1jzuA4 GLU 120 HG2 0.01 -0.04 -0.32 -0.04 2.34 1.95 1jzuA4 GLU 120 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1jzuA4 VAL 121 H -0.01 0.18 0.12 -0.55 8.24 7.98 1jzuA4 VAL 121 HA 0.04 0.11 0.82 -0.75 4.13 4.35 1jzuA4 VAL 121 HB -0.01 -0.01 0.06 -0.04 2.12 2.11 1jzuA4 VAL 121 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 1jzuA4 VAL 121 HG23 -0.01 0.04 -0.31 -0.04 0.95 0.63 1jzuA4 SER 122 H 0.08 0.15 0.09 -0.55 8.46 8.24 1jzuA4 SER 122 HA -0.02 0.16 0.41 -0.75 4.49 4.29 1jzuA4 SER 122 HB2 0.15 0.12 0.14 -0.04 3.95 4.32 1jzuA4 SER 122 HB3 -0.59 -0.12 0.14 -0.04 3.93 3.32 1jzuA4 PRO 123 HA -0.05 0.13 0.41 -0.51 4.44 4.42 1jzuA4 PRO 123 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.23 1jzuA4 PRO 123 HB3 -0.03 0.10 0.15 -0.04 2.02 2.19 1jzuA4 PRO 123 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.05 1jzuA4 PRO 123 HG3 -0.03 0.12 0.11 -0.04 2.03 2.19 1jzuA4 PRO 123 HD2 -0.03 0.07 0.28 -0.04 3.68 3.95 1jzuA4 PRO 123 HD3 -0.03 0.23 0.22 -0.04 3.65 4.03 1jzuA4 ALA 124 H -0.16 0.13 -0.30 -0.55 8.40 7.53 1jzuA4 ALA 124 HA -0.09 0.07 0.44 -0.75 4.34 4.00 1jzuA4 ALA 124 HB3 -0.19 0.05 0.04 -0.04 1.41 1.27 1jzuA4 ALA 125 H -0.51 0.09 -0.18 -0.55 8.40 7.25 1jzuA4 ALA 125 HA -0.24 0.04 0.28 -0.75 4.34 3.67 1jzuA4 ALA 125 HB3 -0.37 0.05 0.01 -0.04 1.41 1.06 1jzuA4 THR 126 H -0.10 0.40 -0.31 -0.55 8.28 7.72 1jzuA4 THR 126 HA 0.05 0.10 0.48 -0.75 4.39 4.27 1jzuA4 THR 126 HB -0.00 0.01 -0.01 -0.04 4.32 4.28 1jzuA4 THR 126 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.12 1jzuA4 ALA 127 H -0.04 0.73 0.07 -0.55 8.40 8.61 1jzuA4 ALA 127 HA -0.02 0.04 0.50 -0.75 4.34 4.10 1jzuA4 ALA 127 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 1jzuA4 ILE 128 H -0.03 0.63 0.14 -0.55 8.25 8.44 1jzuA4 ILE 128 HA 0.01 -0.00 0.40 -0.75 4.18 3.83 1jzuA4 ILE 128 HB -0.01 0.14 0.04 -0.04 1.89 2.02 1jzuA4 ILE 128 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 1jzuA4 ILE 128 HG13 -0.05 -0.07 0.21 -0.04 1.21 1.26 1jzuA4 ILE 128 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.86 1jzuA4 ILE 128 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.75 1jzuA4 PHE 129 H 0.13 0.39 -0.41 -0.55 8.34 7.91 1jzuA4 PHE 129 HA 0.01 0.02 0.41 -0.75 4.62 4.30 1jzuA4 PHE 129 HB2 -0.03 0.09 0.12 -0.04 3.15 3.29 1jzuA4 PHE 129 HB3 -0.03 0.09 0.10 -0.04 3.06 3.18 1jzuA4 PHE 129 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.18 1jzuA4 PHE 129 HE2 0.07 0.06 -0.32 -0.04 7.38 7.15 1jzuA4 PHE 129 HZ 0.03 -0.19 -0.22 -0.04 7.32 6.89 1jzuA4 ARG 130 H 0.03 0.50 -0.24 -0.55 8.46 8.21 1jzuA4 ARG 130 HA -0.23 0.04 0.41 -0.75 4.34 3.81 1jzuA4 ARG 130 HB2 -0.06 0.09 0.16 -0.04 1.90 2.05 1jzuA4 ARG 130 HB3 -0.05 0.04 0.26 -0.04 1.80 2.01 1jzuA4 ARG 130 HG2 -0.08 -0.05 -0.19 -0.04 1.67 1.31 1jzuA4 ARG 130 HG3 -0.10 -0.03 0.03 -0.04 1.67 1.52 1jzuA4 ARG 130 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.15 1jzuA4 ARG 130 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1jzuA4 LYS 131 H -0.03 1.08 0.06 -0.55 8.42 8.98 1jzuA4 LYS 131 HA -0.04 -0.02 0.43 -0.75 4.32 3.92 1jzuA4 LYS 131 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1jzuA4 LYS 131 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1jzuA4 LYS 131 HG2 0.01 0.08 0.28 -0.04 1.46 1.79 1jzuA4 LYS 131 HG3 0.01 0.01 -0.15 -0.04 1.46 1.29 1jzuA4 LYS 131 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1jzuA4 LYS 131 HD3 -0.01 -0.05 -0.16 -0.04 1.68 1.42 1jzuA4 LYS 131 HE2 0.01 -0.06 0.06 -0.04 2.99 2.96 1jzuA4 LYS 131 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1jzuA4 LEU 132 H 0.01 0.60 -0.34 -0.55 8.37 8.10 1jzuA4 LEU 132 HA 0.04 -0.02 0.37 -0.75 4.35 3.98 1jzuA4 LEU 132 HB2 0.11 0.01 0.13 -0.04 1.64 1.85 1jzuA4 LEU 132 HB3 0.15 0.09 0.24 -0.04 1.64 2.08 1jzuA4 LEU 132 HG 0.15 0.01 -0.23 -0.04 1.64 1.52 1jzuA4 LEU 132 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 1jzuA4 LEU 132 HD23 0.36 -0.02 -0.03 -0.04 0.89 1.16 1jzuA4 ALA 133 H -0.13 0.60 -0.29 -0.55 8.40 8.03 1jzuA4 ALA 133 HA -0.11 0.02 0.38 -0.75 4.34 3.88 1jzuA4 ALA 133 HB3 -0.30 0.00 0.07 -0.04 1.41 1.15 1jzuA4 GLY 134 H -0.07 0.58 -0.22 -0.55 8.43 8.17 1jzuA4 GLY 134 HA2 -0.02 -0.26 0.48 -0.51 4.01 3.70 1jzuA4 GLY 134 HA3 -0.06 0.04 0.33 -0.51 4.01 3.82 1jzuA4 GLU 135 H -0.00 0.84 0.03 -0.55 8.60 8.93 1jzuA4 GLU 135 HA 0.04 0.02 0.33 -0.75 4.29 3.92 1jzuA4 GLU 135 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1jzuA4 GLU 135 HB3 0.01 -0.05 0.07 -0.04 1.99 1.99 1jzuA4 GLU 135 HG2 0.02 -0.12 -0.04 -0.04 2.34 2.16 1jzuA4 GLU 135 HG3 0.01 0.15 0.22 -0.04 2.34 2.68 1jzuA4 ARG 136 H 0.00 0.24 -0.66 -0.55 8.46 7.49 1jzuA4 ARG 136 HA -0.01 0.00 0.41 -0.75 4.34 3.99 1jzuA4 ARG 136 HB2 -0.03 0.14 0.11 -0.04 1.90 2.08 1jzuA4 ARG 136 HB3 -0.02 0.09 0.09 -0.04 1.80 1.92 1jzuA4 ARG 136 HG2 -0.09 -0.03 0.04 -0.04 1.67 1.55 1jzuA4 ARG 136 HG3 -0.18 -0.06 -0.02 -0.04 1.67 1.38 1jzuA4 ARG 136 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.02 1jzuA4 ARG 136 HD3 -0.11 0.05 -0.48 -0.04 3.22 2.64 1jzuA4 ASN 137 H 0.04 0.21 -0.21 -0.55 8.53 8.03 1jzuA4 ASN 137 HA -0.02 0.09 0.51 -0.75 4.76 4.58 1jzuA4 ASN 137 HB2 -0.04 -0.06 0.01 -0.04 2.88 2.75 1jzuA4 ASN 137 HB3 -0.07 0.11 -0.15 -0.04 2.79 2.63 1jzuA4 ASN 137 HD21 0.02 -0.06 -0.10 -0.04 7.03 6.85 1jzuA4 ASN 137 HD22 0.09 0.04 -0.05 -0.04 7.74 7.77 1jzuA4 TYR 138 H 0.10 0.25 0.12 -0.55 8.29 8.21 1jzuA4 TYR 138 HA -0.04 -0.00 0.46 -0.75 4.56 4.23 1jzuA4 TYR 138 HB2 -0.02 0.11 -0.34 -0.04 3.06 2.77 1jzuA4 TYR 138 HB3 -0.03 -0.28 -0.05 -0.04 2.98 2.57 1jzuA4 TYR 138 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.07 1jzuA4 TYR 138 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.78 1jzuA4 THR 139 H -0.13 0.13 0.13 -0.55 8.28 7.86 1jzuA4 THR 139 HA -0.07 0.20 0.47 -0.75 4.39 4.23 1jzuA4 THR 139 HB -0.11 0.04 0.00 -0.04 4.32 4.21 1jzuA4 THR 139 HG23 -0.12 -0.00 -0.12 -0.04 1.22 0.94 1jzuA4 ASP 140 H -0.19 0.03 -0.00 -0.55 8.40 7.69 1jzuA4 ASP 140 HA -0.08 0.08 0.29 -0.75 4.63 4.17 1jzuA4 ASP 140 HB2 -0.17 -0.01 0.01 -0.04 2.71 2.49 1jzuA4 ASP 140 HB3 -0.07 0.06 0.01 -0.04 2.70 2.66 1jzuA4 GLU 141 H 0.04 -0.08 -0.79 -0.55 8.60 7.22 1jzuA4 GLU 141 HA 0.06 -0.01 0.25 -0.75 4.29 3.83 1jzuA4 GLU 141 HB2 0.17 -0.05 -0.04 -0.04 2.09 2.14 1jzuA4 GLU 141 HB3 0.07 0.28 -0.03 -0.04 1.99 2.26 1jzuA4 GLU 141 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 1jzuA4 GLU 141 HG3 0.00 0.05 -0.24 -0.04 2.34 2.11 1jzuA4 MET 142 H -0.02 0.21 -0.25 -0.55 8.47 7.86 1jzuA4 MET 142 HA -0.13 0.09 0.69 -0.75 4.52 4.41 1jzuA4 MET 142 HB2 -0.05 -0.14 0.18 -0.04 2.15 2.10 1jzuA4 MET 142 HB3 -0.12 0.12 0.30 -0.04 2.03 2.29 1jzuA4 MET 142 HG2 -0.35 0.19 0.00 -0.04 2.63 2.43 1jzuA4 MET 142 HG3 -0.09 -0.13 -0.53 -0.04 2.56 1.76 1jzuA4 MET 142 HE3 -0.16 0.01 -0.09 -0.04 2.10 1.82 1jzuA4 VAL 143 H -0.08 0.13 0.05 -0.55 8.24 7.79 1jzuA4 VAL 143 HA -0.08 0.02 0.88 -0.75 4.13 4.20 1jzuA4 VAL 143 HB -0.08 0.15 0.09 -0.04 2.12 2.23 1jzuA4 VAL 143 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 1jzuA4 VAL 143 HG23 -0.08 0.05 0.15 -0.04 0.95 1.03 1jzuA4 ALA 144 H -0.06 0.44 -0.04 -0.55 8.40 8.19 1jzuA4 ALA 144 HA -0.04 0.14 0.51 -0.75 4.34 4.20 1jzuA4 ALA 144 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1jzuA4 MET 145 H -0.02 0.21 0.13 -0.55 8.47 8.24 1jzuA4 MET 145 HA -0.01 0.09 1.13 -0.75 4.52 4.97 1jzuA4 MET 145 HB2 -0.01 0.02 0.13 -0.04 2.15 2.25 1jzuA4 MET 145 HB3 -0.03 -0.05 0.01 -0.04 2.03 1.92 1jzuA4 MET 145 HG2 -0.02 -0.10 0.06 -0.04 2.63 2.52 1jzuA4 MET 145 HG3 -0.01 0.21 -0.05 -0.04 2.56 2.66 1jzuA4 MET 145 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 1jzuA4 LEU 146 H -0.00 0.07 0.25 -0.55 8.37 8.14 1jzuA4 LEU 146 HA 0.00 0.06 0.44 -0.75 4.35 4.10 1jzuA4 LEU 146 HB2 0.01 -0.05 0.17 -0.04 1.64 1.73 1jzuA4 LEU 146 HB3 0.01 -0.08 0.11 -0.04 1.64 1.63 1jzuA4 LEU 146 HG 0.01 0.26 -0.07 -0.04 1.64 1.81 1jzuA4 LEU 146 HD13 0.02 -0.01 0.08 -0.04 0.93 0.98 1jzuA4 LEU 146 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 1jzuA4 PRO 147 HA 0.00 0.12 0.59 -0.51 4.44 4.65 1jzuA4 PRO 147 HB2 0.01 -0.00 0.14 -0.04 2.28 2.38 1jzuA4 PRO 147 HB3 0.01 -0.04 0.23 -0.04 2.02 2.18 1jzuA4 PRO 147 HG2 0.01 0.08 0.00 -0.04 2.03 2.08 1jzuA4 PRO 147 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1jzuA4 PRO 147 HD2 0.01 0.15 0.07 -0.04 3.68 3.87 1jzuA4 PRO 147 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 1jzuA4 ARG 148 H 0.01 0.07 0.08 -0.55 8.46 8.07 1jzuA4 ARG 148 HA 0.01 0.17 0.62 -0.75 4.34 4.38 1jzuA4 ARG 148 HB2 0.01 -0.09 0.21 -0.04 1.90 1.98 1jzuA4 ARG 148 HB3 0.01 0.03 0.10 -0.04 1.80 1.90 1jzuA4 ARG 148 HG2 0.01 0.17 0.10 -0.04 1.67 1.90 1jzuA4 ARG 148 HG3 0.01 -0.03 0.10 -0.04 1.67 1.71 1jzuA4 ARG 148 HD2 0.01 -0.08 0.13 -0.04 3.22 3.23 1jzuA4 ARG 148 HD3 0.01 0.11 0.06 -0.04 3.22 3.36 1jzuA4 GLN 149 H 0.01 0.04 0.11 -0.55 8.47 8.08 1jzuA4 GLN 149 HA 0.02 0.15 0.45 -0.75 4.36 4.21 1jzuA4 GLN 149 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1jzuA4 GLN 149 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 1jzuA4 GLN 149 HG2 0.01 -0.04 0.08 -0.04 2.40 2.41 1jzuA4 GLN 149 HG3 0.01 -0.06 -0.20 -0.04 2.39 2.10 1jzuA4 GLN 149 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1jzuA4 GLN 149 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1jzuA4 GLU 150 H 0.02 0.11 0.06 -0.55 8.60 8.25 1jzuA4 GLU 150 HA 0.02 0.15 0.31 -0.75 4.29 4.02 1jzuA4 GLU 150 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 1jzuA4 GLU 150 HB3 0.03 0.01 0.09 -0.04 1.99 2.07 1jzuA4 GLU 150 HG2 0.02 -0.08 0.08 -0.04 2.34 2.32 1jzuA4 GLU 150 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 1jzuA4 GLU 151 H 0.02 0.70 -0.52 -0.55 8.60 8.26 1jzuA4 GLU 151 HA 0.02 0.29 0.84 -0.75 4.29 4.68 1jzuA4 GLU 151 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 1jzuA4 GLU 151 HB3 0.01 0.01 0.10 -0.04 1.99 2.08 1jzuA4 GLU 151 HG2 0.01 -0.14 -0.40 -0.04 2.34 1.78 1jzuA4 GLU 151 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 1jzuA4 CYS 152 H 0.01 0.08 0.04 -0.55 8.50 8.09 1jzuA4 CYS 152 HA 0.02 0.11 0.46 -0.75 4.58 4.41 1jzuA4 CYS 152 HB2 0.01 -0.01 0.17 -0.04 2.97 3.11 1jzuA4 CYS 152 HB3 0.01 0.06 0.08 -0.04 2.97 3.08 1jzuA4 THR 153 H 0.02 0.17 -0.05 -0.55 8.28 7.86 1jzuA4 THR 153 HA 0.01 -0.01 0.32 -0.75 4.39 3.96 1jzuA4 THR 153 HB 0.01 0.12 -0.19 -0.04 4.32 4.21 1jzuA4 THR 153 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1jzuA4 VAL 154 H 0.01 0.06 0.12 -0.55 8.24 7.88 1jzuA4 VAL 154 HA 0.01 0.04 0.52 -0.75 4.13 3.95 1jzuA4 VAL 154 HB 0.00 -0.12 0.16 -0.04 2.12 2.12 1jzuA4 VAL 154 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1jzuA4 VAL 154 HG23 0.00 0.01 0.12 -0.04 0.95 1.04 1jzuA4 ASP 155 H 0.01 0.00 0.19 -0.55 8.40 8.05 1jzuA4 ASP 155 HA 0.01 0.15 0.63 -0.75 4.63 4.67 1jzuA4 ASP 155 HB2 0.01 0.10 0.19 -0.04 2.71 2.97 1jzuA4 ASP 155 HB3 0.02 -0.00 0.20 -0.04 2.70 2.88 1jzuA4 GLU 156 H 0.01 0.69 -0.09 -0.55 8.60 8.66 1jzuA4 GLU 156 HA -0.01 -0.05 0.33 -0.75 4.29 3.81 1jzuA4 GLU 156 HB2 -0.01 0.28 -0.01 -0.04 2.09 2.31 1jzuA4 GLU 156 HB3 -0.01 -0.02 -0.08 -0.04 1.99 1.83 1jzuA4 GLU 156 HG2 -0.03 -0.16 -0.37 -0.04 2.34 1.74 1jzuA4 GLU 156 HG3 -0.03 -0.08 -0.06 -0.04 2.34 2.12 1jzuA4 VAL 157 H -0.01 0.13 -0.09 -0.55 8.24 7.72 1jzuA4 VAL 157 HA 0.02 0.06 0.04 -0.75 4.13 3.49 1jzuA4 VAL 157 HB 0.03 0.01 -0.09 -0.04 2.12 2.03 1jzuA4 VAL 157 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1jzuA4 VAL 157 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76