============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 26.228 -8.631 9.567 -99.200 -91.000 HIS 7 0.900 28.210 2.483 12.353 -99.200 -91.000 TYR 9 0.840 22.574 -5.249 7.174 -99.200 -91.000 TRP 10 1.040 23.650 -3.515 11.985 -99.200 -91.000 TRP6 10 1.020 22.162 -5.346 12.162 -99.200 -91.000 HIS 13 0.900 15.808 -4.511 10.881 -99.200 -91.000 TRP 22 1.040 3.733 6.531 6.827 -99.200 -91.000 TRP6 22 1.020 4.305 8.755 6.263 -99.200 -91.000 HIS 35 0.900 26.294 -7.988 22.639 -99.200 -91.000 TRP 44 1.040 6.442 0.586 16.068 -99.200 -91.000 TRP6 44 1.020 6.929 -1.731 16.100 -99.200 -91.000 HIS 51 0.900 -4.280 5.172 25.403 -99.200 -91.000 HIS 56 0.900 10.305 9.414 22.833 -99.200 -91.000 TYR 72 0.840 20.975 -3.224 35.597 -99.200 -91.000 TYR 80 0.840 23.398 0.742 14.011 -99.200 -91.000 HIS 95 0.900 19.936 5.498 34.380 -99.200 -91.000 PHE 103 1.000 22.570 11.633 16.211 -99.200 -91.000 HIS 121 0.900 30.123 11.932 24.016 -99.200 -91.000 HIS 122 0.900 26.979 16.941 32.664 -99.200 -91.000 HIS 127 0.900 28.604 3.183 29.541 -99.200 -91.000 PHE 147 1.000 3.808 11.877 11.119 -99.200 -91.000 PHE 148 1.000 6.755 16.289 11.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3aA1 SER 13 HA -0.01 -0.02 0.21 -0.75 4.49 3.92 1z3aA1 SER 13 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 1z3aA1 SER 13 HB3 -0.02 -0.06 0.07 -0.04 3.93 3.87 1z3aA1 GLU 14 H -0.03 0.19 -0.01 -0.55 8.60 8.21 1z3aA1 GLU 14 HA -0.01 0.11 0.93 -0.75 4.29 4.57 1z3aA1 GLU 14 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1z3aA1 GLU 14 HB3 0.02 -0.06 -0.09 -0.04 1.99 1.82 1z3aA1 GLU 14 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 1z3aA1 GLU 14 HG3 -0.00 0.01 -0.40 -0.04 2.34 1.90 1z3aA1 VAL 15 H -0.05 0.16 0.00 -0.55 8.24 7.81 1z3aA1 VAL 15 HA -0.14 0.08 0.40 -0.75 4.13 3.72 1z3aA1 VAL 15 HB -0.08 0.06 0.05 -0.04 2.12 2.12 1z3aA1 VAL 15 HG13 -0.05 -0.02 0.05 -0.04 0.97 0.92 1z3aA1 VAL 15 HG23 -0.12 0.00 -0.18 -0.04 0.95 0.61 1z3aA1 GLU 16 H -0.33 0.14 0.17 -0.55 8.60 8.04 1z3aA1 GLU 16 HA -1.35 -0.01 0.41 -0.75 4.29 2.59 1z3aA1 GLU 16 HB2 -0.57 0.03 0.18 -0.04 2.09 1.68 1z3aA1 GLU 16 HB3 -0.61 0.01 0.14 -0.04 1.99 1.49 1z3aA1 GLU 16 HG2 -2.85 0.04 -0.13 -0.04 2.34 -0.64 1z3aA1 GLU 16 HG3 -1.47 -0.01 0.06 -0.04 2.34 0.87 1z3aA1 PHE 17 H -2.26 0.10 0.17 -0.55 8.34 5.80 1z3aA1 PHE 17 HA -0.77 -0.01 0.33 -0.75 4.62 3.41 1z3aA1 PHE 17 HB2 -0.13 0.24 0.11 -0.04 3.15 3.32 1z3aA1 PHE 17 HB3 0.14 -0.05 0.16 -0.04 3.06 3.27 1z3aA1 PHE 17 HD2 -0.32 -0.00 -0.05 -0.04 7.28 6.87 1z3aA1 PHE 17 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 1z3aA1 PHE 17 HZ -0.03 0.03 0.01 -0.04 7.32 7.28 1z3aA1 SER 18 H -0.17 0.50 -0.27 -0.55 8.46 7.97 1z3aA1 SER 18 HA 0.02 0.17 0.52 -0.75 4.49 4.45 1z3aA1 SER 18 HB2 0.02 -0.11 0.14 -0.04 3.95 3.96 1z3aA1 SER 18 HB3 -0.03 0.11 0.04 -0.04 3.93 4.00 1z3aA1 HIS 19 H 0.06 0.21 0.13 -0.55 8.41 8.26 1z3aA1 HIS 19 HA 0.49 0.15 0.35 -0.75 4.63 4.86 1z3aA1 HIS 19 HB2 0.17 -0.02 0.09 -0.04 3.26 3.47 1z3aA1 HIS 19 HB3 0.31 0.01 -0.04 -0.04 3.20 3.43 1z3aA1 HIS 19 HD2 0.09 0.02 0.01 -0.04 6.97 7.04 1z3aA1 HIS 19 HE1 0.14 0.06 -0.07 -0.04 7.75 7.83 1z3aA1 GLU 20 H 0.17 0.13 -0.14 -0.55 8.60 8.22 1z3aA1 GLU 20 HA 0.12 0.05 0.32 -0.75 4.29 4.02 1z3aA1 GLU 20 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 1z3aA1 GLU 20 HB3 0.05 0.07 -0.07 -0.04 1.99 2.00 1z3aA1 GLU 20 HG2 0.05 0.11 0.03 -0.04 2.34 2.48 1z3aA1 GLU 20 HG3 0.08 -0.09 0.00 -0.04 2.34 2.29 1z3aA1 TYR 21 H 0.10 0.09 -0.42 -0.55 8.29 7.51 1z3aA1 TYR 21 HA -0.16 0.09 0.35 -0.75 4.56 4.08 1z3aA1 TYR 21 HB2 -0.26 0.18 -0.10 -0.04 3.06 2.84 1z3aA1 TYR 21 HB3 -0.37 0.15 0.07 -0.04 2.98 2.78 1z3aA1 TYR 21 HD2 -1.06 0.10 -0.13 -0.04 7.15 6.03 1z3aA1 TYR 21 HE2 -1.18 0.08 -0.03 -0.04 6.85 5.68 1z3aA1 TRP 22 H 0.04 0.49 -0.24 -0.55 7.97 7.72 1z3aA1 TRP 22 HA -0.21 0.07 0.49 -0.75 4.62 4.21 1z3aA1 TRP 22 HB2 -1.33 0.07 0.05 -0.04 3.23 1.98 1z3aA1 TRP 22 HB3 -1.06 -0.03 -0.05 -0.04 3.23 2.05 1z3aA1 TRP 22 HD1 0.09 0.09 -0.22 -0.04 7.22 7.14 1z3aA1 TRP 22 HE1 0.19 0.07 -0.01 -0.04 10.20 10.41 1z3aA1 TRP 22 HE3 -0.03 -0.06 -0.02 -0.04 7.59 7.44 1z3aA1 TRP 22 HZ2 0.08 0.12 -0.11 -0.04 7.44 7.49 1z3aA1 TRP 22 HZ3 -0.06 0.00 -0.07 -0.04 7.13 6.95 1z3aA1 TRP 22 HH2 0.18 0.09 -0.16 -0.04 7.19 7.26 1z3aA1 MET 23 H 0.06 0.69 -0.12 -0.55 8.47 8.55 1z3aA1 MET 23 HA 0.17 -0.01 0.32 -0.75 4.52 4.24 1z3aA1 MET 23 HB2 0.23 0.06 -0.05 -0.04 2.15 2.35 1z3aA1 MET 23 HB3 0.11 0.03 -0.05 -0.04 2.03 2.08 1z3aA1 MET 23 HG2 0.12 0.20 -0.24 -0.04 2.63 2.67 1z3aA1 MET 23 HG3 0.10 -0.07 -0.17 -0.04 2.56 2.39 1z3aA1 MET 23 HE3 0.21 0.08 -0.34 -0.04 2.10 2.00 1z3aA1 ARG 24 H -0.02 0.52 -0.43 -0.55 8.46 7.97 1z3aA1 ARG 24 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1z3aA1 ARG 24 HB2 -0.04 0.06 0.08 -0.04 1.90 1.95 1z3aA1 ARG 24 HB3 -0.15 0.13 0.08 -0.04 1.80 1.82 1z3aA1 ARG 24 HG2 -0.07 0.02 -0.09 -0.04 1.67 1.48 1z3aA1 ARG 24 HG3 -0.04 -0.06 0.05 -0.04 1.67 1.58 1z3aA1 ARG 24 HD2 -0.06 0.02 -0.03 -0.04 3.22 3.11 1z3aA1 ARG 24 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.12 1z3aA1 HIS 25 H 0.00 0.37 -0.25 -0.55 8.41 7.99 1z3aA1 HIS 25 HA -0.06 0.05 0.47 -0.75 4.63 4.34 1z3aA1 HIS 25 HB2 -0.14 0.05 0.13 -0.04 3.26 3.27 1z3aA1 HIS 25 HB3 0.16 0.12 0.11 -0.04 3.20 3.55 1z3aA1 HIS 25 HD2 0.25 -0.02 -0.06 -0.04 6.97 7.10 1z3aA1 HIS 25 HE1 0.07 0.03 -0.02 -0.04 7.75 7.79 1z3aA1 ALA 26 H 0.12 0.49 -0.24 -0.55 8.40 8.22 1z3aA1 ALA 26 HA 0.02 0.01 0.24 -0.75 4.34 3.86 1z3aA1 ALA 26 HB3 0.14 0.04 -0.11 -0.04 1.41 1.44 1z3aA1 LEU 27 H 0.03 0.58 -0.27 -0.55 8.37 8.16 1z3aA1 LEU 27 HA 0.01 -0.06 0.48 -0.75 4.35 4.04 1z3aA1 LEU 27 HB2 -0.01 0.18 0.16 -0.04 1.64 1.93 1z3aA1 LEU 27 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1z3aA1 LEU 27 HG 0.04 0.01 0.00 -0.04 1.64 1.65 1z3aA1 LEU 27 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1z3aA1 LEU 27 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1z3aA1 THR 28 H -0.06 0.45 -0.26 -0.55 8.28 7.86 1z3aA1 THR 28 HA -0.08 0.04 0.45 -0.75 4.39 4.05 1z3aA1 THR 28 HB -0.15 0.19 0.17 -0.04 4.32 4.49 1z3aA1 THR 28 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 1z3aA1 LEU 29 H -0.11 0.36 -0.26 -0.55 8.37 7.82 1z3aA1 LEU 29 HA -0.17 0.07 0.54 -0.75 4.35 4.04 1z3aA1 LEU 29 HB2 0.05 0.04 0.25 -0.04 1.64 1.94 1z3aA1 LEU 29 HB3 0.25 0.03 0.10 -0.04 1.64 1.98 1z3aA1 LEU 29 HG -0.26 0.17 0.04 -0.04 1.64 1.55 1z3aA1 LEU 29 HD13 0.03 -0.06 0.02 -0.04 0.93 0.88 1z3aA1 LEU 29 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.84 1z3aA1 ALA 30 H 0.01 0.51 -0.06 -0.55 8.40 8.31 1z3aA1 ALA 30 HA 0.08 0.02 -0.01 -0.75 4.34 3.67 1z3aA1 ALA 30 HB3 0.04 0.03 -0.09 -0.04 1.41 1.35 1z3aA1 LYS 31 H -0.05 0.39 -0.53 -0.55 8.42 7.67 1z3aA1 LYS 31 HA 0.09 0.05 0.53 -0.75 4.32 4.23 1z3aA1 LYS 31 HB2 -0.09 0.19 0.12 -0.04 1.87 2.04 1z3aA1 LYS 31 HB3 -0.09 -0.03 0.02 -0.04 1.79 1.65 1z3aA1 LYS 31 HG2 -0.22 -0.03 0.03 -0.04 1.46 1.20 1z3aA1 LYS 31 HG3 -0.09 0.03 0.01 -0.04 1.46 1.38 1z3aA1 LYS 31 HD2 -0.10 0.02 -0.00 -0.04 1.69 1.57 1z3aA1 LYS 31 HD3 -0.15 -0.01 -0.00 -0.04 1.68 1.48 1z3aA1 LYS 31 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.79 1z3aA1 LYS 31 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.77 1z3aA1 ARG 32 H -0.23 0.32 -0.24 -0.55 8.46 7.75 1z3aA1 ARG 32 HA -0.28 0.05 0.49 -0.75 4.34 3.84 1z3aA1 ARG 32 HB2 -1.24 0.13 0.15 -0.04 1.90 0.90 1z3aA1 ARG 32 HB3 -1.31 -0.02 0.02 -0.04 1.80 0.44 1z3aA1 ARG 32 HG2 -0.39 -0.02 0.04 -0.04 1.67 1.26 1z3aA1 ARG 32 HG3 -0.46 0.11 0.13 -0.04 1.67 1.40 1z3aA1 ARG 32 HD2 -0.39 -0.01 -0.02 -0.04 3.22 2.76 1z3aA1 ARG 32 HD3 -1.12 -0.03 -0.01 -0.04 3.22 2.01 1z3aA1 ALA 33 H -0.14 0.31 -0.20 -0.55 8.40 7.82 1z3aA1 ALA 33 HA 0.14 0.06 0.37 -0.75 4.34 4.15 1z3aA1 ALA 33 HB3 0.13 0.01 0.12 -0.04 1.41 1.63 1z3aA1 TRP 34 H 0.17 0.34 -0.25 -0.55 7.97 7.68 1z3aA1 TRP 34 HA -0.02 0.08 0.36 -0.75 4.62 4.29 1z3aA1 TRP 34 HB2 -0.03 -0.04 0.15 -0.04 3.23 3.27 1z3aA1 TRP 34 HB3 -0.05 0.21 0.26 -0.04 3.23 3.61 1z3aA1 TRP 34 HD1 -0.01 0.03 -0.26 -0.04 7.22 6.93 1z3aA1 TRP 34 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.10 1z3aA1 TRP 34 HE3 0.10 -0.00 0.03 -0.04 7.59 7.68 1z3aA1 TRP 34 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 1z3aA1 TRP 34 HZ3 0.21 -0.02 -0.21 -0.04 7.13 7.08 1z3aA1 TRP 34 HH2 0.04 0.16 -0.22 -0.04 7.19 7.14 1z3aA1 ASP 35 H 0.20 0.55 -0.12 -0.55 8.40 8.48 1z3aA1 ASP 35 HA 0.15 0.01 0.43 -0.75 4.63 4.46 1z3aA1 ASP 35 HB2 -0.01 0.10 0.17 -0.04 2.71 2.92 1z3aA1 ASP 35 HB3 0.03 -0.05 0.05 -0.04 2.70 2.69 1z3aA1 GLU 36 H -0.01 0.48 -0.21 -0.55 8.60 8.31 1z3aA1 GLU 36 HA 0.01 0.06 0.54 -0.75 4.29 4.14 1z3aA1 GLU 36 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 1z3aA1 GLU 36 HB3 0.07 -0.11 0.14 -0.04 1.99 2.06 1z3aA1 GLU 36 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 1z3aA1 GLU 36 HG3 -0.00 0.09 0.02 -0.04 2.34 2.41 1z3aA1 ARG 37 H -0.10 0.43 -0.76 -0.55 8.46 7.48 1z3aA1 ARG 37 HA -0.11 0.11 0.29 -0.75 4.34 3.87 1z3aA1 ARG 37 HB2 -0.03 0.13 0.02 -0.04 1.90 1.98 1z3aA1 ARG 37 HB3 -0.06 -0.10 0.18 -0.04 1.80 1.77 1z3aA1 ARG 37 HG2 -0.16 0.02 0.01 -0.04 1.67 1.50 1z3aA1 ARG 37 HG3 -0.07 0.13 -0.23 -0.04 1.67 1.45 1z3aA1 ARG 37 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.08 1z3aA1 ARG 37 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1z3aA1 GLU 38 H -0.08 0.57 -0.13 -0.55 8.60 8.42 1z3aA1 GLU 38 HA -0.05 0.09 0.78 -0.75 4.29 4.35 1z3aA1 GLU 38 HB2 -0.02 0.08 -0.09 -0.04 2.09 2.03 1z3aA1 GLU 38 HB3 -0.03 -0.21 -0.02 -0.04 1.99 1.69 1z3aA1 GLU 38 HG2 0.02 0.17 -0.39 -0.04 2.34 2.10 1z3aA1 GLU 38 HG3 0.10 0.10 0.05 -0.04 2.34 2.54 1z3aA1 VAL 39 H -0.24 0.03 0.06 -0.55 8.24 7.55 1z3aA1 VAL 39 HA -1.27 0.13 0.39 -0.75 4.13 2.62 1z3aA1 VAL 39 HB -0.16 -0.11 0.10 -0.04 2.12 1.91 1z3aA1 VAL 39 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.77 1z3aA1 VAL 39 HG23 -0.13 0.01 0.05 -0.04 0.95 0.84 1z3aA1 PRO 40 HA -0.04 0.09 0.69 -0.51 4.44 4.67 1z3aA1 PRO 40 HB2 0.13 -0.06 0.04 -0.04 2.28 2.35 1z3aA1 PRO 40 HB3 0.19 0.08 0.11 -0.04 2.02 2.36 1z3aA1 PRO 40 HG2 0.08 -0.11 0.03 -0.04 2.03 1.99 1z3aA1 PRO 40 HG3 0.37 0.14 0.01 -0.04 2.03 2.51 1z3aA1 PRO 40 HD2 -0.66 -0.02 0.19 -0.04 3.68 3.15 1z3aA1 PRO 40 HD3 -1.34 0.28 0.18 -0.04 3.65 2.74 1z3aA1 VAL 41 H 0.01 0.38 0.35 -0.55 8.24 8.43 1z3aA1 VAL 41 HA 0.04 0.12 0.83 -0.75 4.13 4.37 1z3aA1 VAL 41 HB -0.03 -0.09 0.11 -0.04 2.12 2.07 1z3aA1 VAL 41 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1z3aA1 VAL 41 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.64 1z3aA1 GLY 42 H 0.07 0.11 0.25 -0.55 8.43 8.31 1z3aA1 GLY 42 HA2 0.17 0.27 1.05 -0.51 4.01 4.99 1z3aA1 GLY 42 HA3 0.10 0.22 0.39 -0.51 4.01 4.21 1z3aA1 ALA 43 H 0.14 0.78 0.40 -0.55 8.40 9.17 1z3aA1 ALA 43 HA 0.13 0.23 0.88 -0.75 4.34 4.82 1z3aA1 ALA 43 HB3 0.08 -0.01 -0.21 -0.04 1.41 1.22 1z3aA1 VAL 44 H 0.18 0.57 0.35 -0.55 8.24 8.79 1z3aA1 VAL 44 HA 0.12 0.24 1.06 -0.75 4.13 4.80 1z3aA1 VAL 44 HB 0.22 0.00 -0.04 -0.04 2.12 2.27 1z3aA1 VAL 44 HG13 0.28 -0.03 0.01 -0.04 0.97 1.19 1z3aA1 VAL 44 HG23 0.16 0.03 -0.07 -0.04 0.95 1.03 1z3aA1 LEU 45 H 0.04 0.83 0.35 -0.55 8.37 9.06 1z3aA1 LEU 45 HA 0.01 0.18 0.98 -0.75 4.35 4.77 1z3aA1 LEU 45 HB2 0.01 -0.08 -0.12 -0.04 1.64 1.41 1z3aA1 LEU 45 HB3 0.00 -0.04 0.11 -0.04 1.64 1.66 1z3aA1 LEU 45 HG -0.02 0.03 -0.28 -0.04 1.64 1.33 1z3aA1 LEU 45 HD13 -0.01 0.02 -0.24 -0.04 0.93 0.66 1z3aA1 LEU 45 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 1z3aA1 VAL 46 H -0.07 0.73 0.38 -0.55 8.24 8.73 1z3aA1 VAL 46 HA -0.23 0.32 1.05 -0.75 4.13 4.52 1z3aA1 VAL 46 HB -0.31 -0.00 0.10 -0.04 2.12 1.86 1z3aA1 VAL 46 HG13 -0.57 -0.02 -0.23 -0.04 0.97 0.12 1z3aA1 VAL 46 HG23 -1.28 0.00 -0.26 -0.04 0.95 -0.64 1z3aA1 HIS 47 H -0.05 0.72 0.25 -0.55 8.41 8.78 1z3aA1 HIS 47 HA -0.07 0.14 0.84 -0.75 4.63 4.79 1z3aA1 HIS 47 HB2 -0.05 0.00 -0.15 -0.04 3.26 3.02 1z3aA1 HIS 47 HB3 -0.05 0.05 0.05 -0.04 3.20 3.20 1z3aA1 HIS 47 HD2 -0.03 -0.00 -0.13 -0.04 6.97 6.77 1z3aA1 HIS 47 HE1 -0.02 0.08 -0.02 -0.04 7.75 7.74 1z3aA1 ASN 48 H -0.35 0.22 0.11 -0.55 8.53 7.96 1z3aA1 ASN 48 HA -0.19 0.03 0.34 -0.75 4.76 4.18 1z3aA1 ASN 48 HB2 -0.17 0.17 -0.11 -0.04 2.88 2.73 1z3aA1 ASN 48 HB3 -0.14 0.01 0.20 -0.04 2.79 2.82 1z3aA1 ASN 48 HD21 -0.16 0.02 -0.04 -0.04 7.03 6.82 1z3aA1 ASN 48 HD22 -0.10 0.04 -0.08 -0.04 7.74 7.57 1z3aA1 ASN 49 H -0.12 0.02 -0.27 -0.55 8.53 7.62 1z3aA1 ASN 49 HA 0.03 -0.05 0.18 -0.75 4.76 4.16 1z3aA1 ASN 49 HB2 -0.39 0.14 -0.31 -0.04 2.88 2.28 1z3aA1 ASN 49 HB3 -1.02 -0.02 0.18 -0.04 2.79 1.89 1z3aA1 ASN 49 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.95 1z3aA1 ASN 49 HD22 -0.24 0.04 -0.12 -0.04 7.74 7.37 1z3aA1 ARG 50 H -0.07 0.32 -0.39 -0.55 8.46 7.77 1z3aA1 ARG 50 HA 0.15 0.10 0.80 -0.75 4.34 4.63 1z3aA1 ARG 50 HB2 0.02 0.21 0.05 -0.04 1.90 2.14 1z3aA1 ARG 50 HB3 0.05 0.05 -0.08 -0.04 1.80 1.78 1z3aA1 ARG 50 HG2 0.04 0.04 -0.10 -0.04 1.67 1.60 1z3aA1 ARG 50 HG3 0.02 0.03 -0.02 -0.04 1.67 1.66 1z3aA1 ARG 50 HD2 0.08 -0.05 0.06 -0.04 3.22 3.27 1z3aA1 ARG 50 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1z3aA1 VAL 51 H 0.13 0.14 0.12 -0.55 8.24 8.07 1z3aA1 VAL 51 HA -0.11 0.13 0.63 -0.75 4.13 4.03 1z3aA1 VAL 51 HB 0.12 0.02 0.15 -0.04 2.12 2.37 1z3aA1 VAL 51 HG13 0.13 0.01 -0.10 -0.04 0.97 0.97 1z3aA1 VAL 51 HG23 0.21 -0.01 -0.01 -0.04 0.95 1.10 1z3aA1 ILE 52 H -0.02 0.63 0.43 -0.55 8.25 8.73 1z3aA1 ILE 52 HA 0.02 0.27 1.01 -0.75 4.18 4.73 1z3aA1 ILE 52 HB -0.01 0.03 0.12 -0.04 1.89 1.98 1z3aA1 ILE 52 HG12 -0.02 -0.05 -0.26 -0.04 1.49 1.12 1z3aA1 ILE 52 HG13 -0.05 0.04 -0.12 -0.04 1.21 1.04 1z3aA1 ILE 52 HG23 0.03 0.03 -0.18 -0.04 0.93 0.76 1z3aA1 ILE 52 HD13 -0.01 0.09 -0.29 -0.04 0.88 0.63 1z3aA1 GLY 53 H 0.03 0.25 0.26 -0.55 8.43 8.42 1z3aA1 GLY 53 HA2 0.03 0.12 0.50 -0.51 4.01 4.14 1z3aA1 GLY 53 HA3 0.01 0.18 0.42 -0.51 4.01 4.12 1z3aA1 GLU 54 H 0.04 0.34 0.22 -0.55 8.60 8.65 1z3aA1 GLU 54 HA 0.11 0.18 1.06 -0.75 4.29 4.89 1z3aA1 GLU 54 HB2 0.16 0.01 0.03 -0.04 2.09 2.25 1z3aA1 GLU 54 HB3 0.20 0.02 0.08 -0.04 1.99 2.25 1z3aA1 GLU 54 HG2 0.23 0.00 0.05 -0.04 2.34 2.58 1z3aA1 GLU 54 HG3 0.17 -0.07 -0.34 -0.04 2.34 2.06 1z3aA1 GLY 55 H 0.13 0.66 0.42 -0.55 8.43 9.10 1z3aA1 GLY 55 HA2 -0.21 0.15 0.59 -0.51 4.01 4.03 1z3aA1 GLY 55 HA3 -0.06 0.08 0.36 -0.51 4.01 3.88 1z3aA1 TRP 56 H -0.49 0.37 0.19 -0.55 7.97 7.49 1z3aA1 TRP 56 HA -0.01 0.10 0.71 -0.75 4.62 4.67 1z3aA1 TRP 56 HB2 -0.01 0.03 0.21 -0.04 3.23 3.42 1z3aA1 TRP 56 HB3 -0.01 0.03 0.06 -0.04 3.23 3.27 1z3aA1 TRP 56 HD1 -0.01 0.20 -0.22 -0.04 7.22 7.15 1z3aA1 TRP 56 HE1 -0.00 0.04 -0.13 -0.04 10.20 10.07 1z3aA1 TRP 56 HE3 -0.01 -0.06 -0.31 -0.04 7.59 7.17 1z3aA1 TRP 56 HZ2 0.00 0.04 -0.06 -0.04 7.44 7.38 1z3aA1 TRP 56 HZ3 0.01 0.00 -0.11 -0.04 7.13 6.98 1z3aA1 TRP 56 HH2 0.01 0.03 -0.05 -0.04 7.19 7.13 1z3aA1 ASN 57 H 0.16 0.47 0.31 -0.55 8.53 8.93 1z3aA1 ASN 57 HA 0.01 -0.01 0.62 -0.75 4.76 4.63 1z3aA1 ASN 57 HB2 -0.04 -0.19 0.24 -0.04 2.88 2.86 1z3aA1 ASN 57 HB3 0.01 0.24 0.31 -0.04 2.79 3.31 1z3aA1 ASN 57 HD21 -0.08 -0.07 0.04 -0.04 7.03 6.88 1z3aA1 ASN 57 HD22 -0.10 0.29 0.06 -0.04 7.74 7.94 1z3aA1 ARG 58 H 0.00 0.61 0.27 -0.55 8.46 8.80 1z3aA1 ARG 58 HA 0.05 0.07 0.45 -0.75 4.34 4.16 1z3aA1 ARG 58 HB2 0.02 -0.08 0.15 -0.04 1.90 1.95 1z3aA1 ARG 58 HB3 0.13 0.16 -0.11 -0.04 1.80 1.94 1z3aA1 ARG 58 HG2 -0.27 0.14 -0.17 -0.04 1.67 1.33 1z3aA1 ARG 58 HG3 -0.14 -0.05 -0.01 -0.04 1.67 1.43 1z3aA1 ARG 58 HD2 -0.07 0.01 -0.06 -0.04 3.22 3.06 1z3aA1 ARG 58 HD3 -0.80 -0.01 -0.13 -0.04 3.22 2.24 1z3aA1 PRO 59 HA 0.02 0.16 0.54 -0.51 4.44 4.65 1z3aA1 PRO 59 HB2 0.06 0.03 -0.06 -0.04 2.28 2.27 1z3aA1 PRO 59 HB3 0.09 0.01 0.04 -0.04 2.02 2.13 1z3aA1 PRO 59 HG2 0.04 0.01 0.07 -0.04 2.03 2.12 1z3aA1 PRO 59 HG3 0.09 0.03 0.03 -0.04 2.03 2.13 1z3aA1 PRO 59 HD2 0.02 0.13 0.02 -0.04 3.68 3.81 1z3aA1 PRO 59 HD3 0.08 0.12 0.15 -0.04 3.65 3.96 1z3aA1 ILE 60 H 0.03 0.12 -0.16 -0.55 8.25 7.70 1z3aA1 ILE 60 HA 0.07 0.09 0.43 -0.75 4.18 4.01 1z3aA1 ILE 60 HB 0.02 0.04 0.07 -0.04 1.89 1.99 1z3aA1 ILE 60 HG12 0.04 0.02 0.00 -0.04 1.49 1.51 1z3aA1 ILE 60 HG13 0.03 -0.15 0.04 -0.04 1.21 1.09 1z3aA1 ILE 60 HG23 0.04 0.03 -0.08 -0.04 0.93 0.89 1z3aA1 ILE 60 HD13 0.03 0.04 0.04 -0.04 0.88 0.94 1z3aA1 GLY 61 H -0.00 0.07 -0.13 -0.55 8.43 7.82 1z3aA1 GLY 61 HA2 -0.10 0.11 0.38 -0.51 4.01 3.89 1z3aA1 GLY 61 HA3 -0.03 0.05 0.28 -0.51 4.01 3.80 1z3aA1 ARG 62 H -0.06 0.28 -0.34 -0.55 8.46 7.79 1z3aA1 ARG 62 HA -0.13 0.17 0.72 -0.75 4.34 4.34 1z3aA1 ARG 62 HB2 -0.04 0.00 0.05 -0.04 1.90 1.87 1z3aA1 ARG 62 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1z3aA1 ARG 62 HG2 -0.06 -0.02 -0.07 -0.04 1.67 1.48 1z3aA1 ARG 62 HG3 -0.09 -0.08 -0.02 -0.04 1.67 1.43 1z3aA1 ARG 62 HD2 -0.07 0.08 -0.04 -0.04 3.22 3.15 1z3aA1 ARG 62 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 1z3aA1 HIS 63 H -0.04 0.29 -0.32 -0.55 8.41 7.78 1z3aA1 HIS 63 HA 0.00 0.01 0.31 -0.75 4.63 4.20 1z3aA1 HIS 63 HB2 -0.00 0.22 -0.00 -0.04 3.26 3.43 1z3aA1 HIS 63 HB3 -0.00 -0.09 0.22 -0.04 3.20 3.28 1z3aA1 HIS 63 HD2 0.00 0.07 0.09 -0.04 6.97 7.09 1z3aA1 HIS 63 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1z3aA1 ASP 64 H 0.05 0.43 -0.01 -0.55 8.40 8.31 1z3aA1 ASP 64 HA 0.02 0.21 0.82 -0.75 4.63 4.92 1z3aA1 ASP 64 HB2 0.00 0.32 -0.37 -0.04 2.71 2.62 1z3aA1 ASP 64 HB3 -0.01 -0.07 -0.04 -0.04 2.70 2.54 1z3aA1 PRO 65 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1z3aA1 PRO 65 HB2 -0.03 0.00 0.04 -0.04 2.28 2.25 1z3aA1 PRO 65 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 1z3aA1 PRO 65 HG2 -0.03 0.01 -0.00 -0.04 2.03 1.97 1z3aA1 PRO 65 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 1z3aA1 PRO 65 HD2 -0.01 0.15 0.21 -0.04 3.68 3.99 1z3aA1 PRO 65 HD3 0.01 0.22 0.09 -0.04 3.65 3.93 1z3aA1 THR 66 H -0.05 0.13 -0.51 -0.55 8.28 7.31 1z3aA1 THR 66 HA -0.21 0.18 0.83 -0.75 4.39 4.43 1z3aA1 THR 66 HB -0.09 -0.04 0.10 -0.04 4.32 4.25 1z3aA1 THR 66 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 1z3aA1 ALA 67 H -0.02 0.49 -0.31 -0.55 8.40 8.01 1z3aA1 ALA 67 HA -0.04 0.16 0.50 -0.75 4.34 4.21 1z3aA1 ALA 67 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1z3aA1 HIS 68 H 0.04 0.46 -0.13 -0.55 8.41 8.23 1z3aA1 HIS 68 HA -0.02 0.13 0.70 -0.75 4.63 4.68 1z3aA1 HIS 68 HB2 -0.02 -0.01 0.03 -0.04 3.26 3.22 1z3aA1 HIS 68 HB3 -0.01 -0.14 0.05 -0.04 3.20 3.05 1z3aA1 HIS 68 HD2 -0.01 0.03 -0.43 -0.04 6.97 6.52 1z3aA1 HIS 68 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.69 1z3aA1 ALA 69 H 0.02 0.14 -0.05 -0.55 8.40 7.97 1z3aA1 ALA 69 HA -0.01 0.17 -0.13 -0.75 4.34 3.62 1z3aA1 ALA 69 HB3 0.06 0.04 -0.34 -0.04 1.41 1.13 1z3aA1 GLU 70 H 0.06 0.03 -0.27 -0.55 8.60 7.88 1z3aA1 GLU 70 HA 0.03 0.11 0.22 -0.75 4.29 3.90 1z3aA1 GLU 70 HB2 0.05 -0.08 -0.03 -0.04 2.09 1.98 1z3aA1 GLU 70 HB3 0.03 0.12 -0.11 -0.04 1.99 1.99 1z3aA1 GLU 70 HG2 0.03 0.08 -0.09 -0.04 2.34 2.31 1z3aA1 GLU 70 HG3 0.04 0.04 -0.12 -0.04 2.34 2.26 1z3aA1 ILE 71 H 0.04 0.02 -0.29 -0.55 8.25 7.47 1z3aA1 ILE 71 HA -0.01 0.07 0.35 -0.75 4.18 3.84 1z3aA1 ILE 71 HB -0.02 0.11 0.15 -0.04 1.89 2.08 1z3aA1 ILE 71 HG12 0.00 -0.24 0.03 -0.04 1.49 1.24 1z3aA1 ILE 71 HG13 -0.08 0.19 0.10 -0.04 1.21 1.39 1z3aA1 ILE 71 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.77 1z3aA1 ILE 71 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 1z3aA1 MET 72 H -0.05 0.45 -0.25 -0.55 8.47 8.07 1z3aA1 MET 72 HA -0.09 0.05 0.38 -0.75 4.52 4.10 1z3aA1 MET 72 HB2 -0.19 0.05 0.05 -0.04 2.15 2.02 1z3aA1 MET 72 HB3 -0.15 0.00 0.15 -0.04 2.03 1.99 1z3aA1 MET 72 HG2 -0.24 0.22 0.04 -0.04 2.63 2.61 1z3aA1 MET 72 HG3 -0.24 -0.01 0.06 -0.04 2.56 2.33 1z3aA1 MET 72 HE3 -1.05 0.01 -0.03 -0.04 2.10 0.99 1z3aA1 ALA 73 H -0.02 0.45 -0.25 -0.55 8.40 8.03 1z3aA1 ALA 73 HA -0.01 0.05 0.18 -0.75 4.34 3.81 1z3aA1 ALA 73 HB3 0.03 -0.00 -0.27 -0.04 1.41 1.13 1z3aA1 LEU 74 H -0.01 0.57 -0.22 -0.55 8.37 8.17 1z3aA1 LEU 74 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1z3aA1 LEU 74 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 1z3aA1 LEU 74 HB3 0.00 0.04 -0.05 -0.04 1.64 1.59 1z3aA1 LEU 74 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 1z3aA1 LEU 74 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.64 1z3aA1 LEU 74 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1z3aA1 ARG 75 H -0.02 0.63 -0.09 -0.55 8.46 8.43 1z3aA1 ARG 75 HA -0.01 0.05 0.46 -0.75 4.34 4.08 1z3aA1 ARG 75 HB2 -0.04 0.07 0.10 -0.04 1.90 1.99 1z3aA1 ARG 75 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.71 1z3aA1 ARG 75 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 1z3aA1 ARG 75 HG3 -0.03 0.22 0.06 -0.04 1.67 1.88 1z3aA1 ARG 75 HD2 -0.03 -0.06 -0.08 -0.04 3.22 3.01 1z3aA1 ARG 75 HD3 -0.05 -0.01 -0.08 -0.04 3.22 3.05 1z3aA1 GLN 76 H -0.03 0.47 -0.19 -0.55 8.47 8.18 1z3aA1 GLN 76 HA -0.02 0.04 0.55 -0.75 4.36 4.18 1z3aA1 GLN 76 HB2 -0.03 0.03 0.18 -0.04 2.15 2.29 1z3aA1 GLN 76 HB3 -0.01 -0.02 0.28 -0.04 2.02 2.24 1z3aA1 GLN 76 HG2 0.01 0.23 -0.09 -0.04 2.40 2.51 1z3aA1 GLN 76 HG3 0.00 -0.03 0.11 -0.04 2.39 2.43 1z3aA1 GLN 76 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.93 1z3aA1 GLN 76 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1z3aA1 GLY 77 H -0.01 0.42 -0.14 -0.55 8.43 8.16 1z3aA1 GLY 77 HA2 -0.02 0.27 0.38 -0.51 4.01 4.14 1z3aA1 GLY 77 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 1z3aA1 GLY 78 H -0.01 0.46 -0.25 -0.55 8.43 8.08 1z3aA1 GLY 78 HA2 -0.02 0.28 0.32 -0.51 4.01 4.08 1z3aA1 GLY 78 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1z3aA1 LEU 79 H -0.01 0.36 -0.32 -0.55 8.37 7.86 1z3aA1 LEU 79 HA -0.00 -0.00 0.48 -0.75 4.35 4.07 1z3aA1 LEU 79 HB2 -0.01 0.16 0.22 -0.04 1.64 1.98 1z3aA1 LEU 79 HB3 -0.00 0.05 0.09 -0.04 1.64 1.73 1z3aA1 LEU 79 HG -0.00 -0.02 0.02 -0.04 1.64 1.59 1z3aA1 LEU 79 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1z3aA1 LEU 79 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1z3aA1 VAL 80 H -0.01 0.70 0.06 -0.55 8.24 8.44 1z3aA1 VAL 80 HA 0.00 -0.02 0.44 -0.75 4.13 3.79 1z3aA1 VAL 80 HB -0.01 0.13 0.26 -0.04 2.12 2.46 1z3aA1 VAL 80 HG13 0.00 -0.04 -0.07 -0.04 0.97 0.82 1z3aA1 VAL 80 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 1z3aA1 MET 81 H -0.03 0.73 -0.16 -0.55 8.47 8.47 1z3aA1 MET 81 HA -0.04 0.07 0.60 -0.75 4.52 4.39 1z3aA1 MET 81 HB2 -0.08 0.12 0.01 -0.04 2.15 2.16 1z3aA1 MET 81 HB3 -0.10 -0.06 0.06 -0.04 2.03 1.88 1z3aA1 MET 81 HG2 -0.08 0.11 0.02 -0.04 2.63 2.63 1z3aA1 MET 81 HG3 -0.18 -0.07 -0.05 -0.04 2.56 2.21 1z3aA1 MET 81 HE3 -0.35 -0.01 -0.03 -0.04 2.10 1.67 1z3aA1 GLN 82 H -0.01 0.25 -0.53 -0.55 8.47 7.62 1z3aA1 GLN 82 HA 0.00 -0.01 0.33 -0.75 4.36 3.93 1z3aA1 GLN 82 HB2 -0.01 0.11 -0.10 -0.04 2.15 2.11 1z3aA1 GLN 82 HB3 0.00 -0.12 0.23 -0.04 2.02 2.09 1z3aA1 GLN 82 HG2 -0.00 0.19 -0.10 -0.04 2.40 2.45 1z3aA1 GLN 82 HG3 -0.00 -0.10 -0.01 -0.04 2.39 2.24 1z3aA1 GLN 82 HE21 0.00 -0.16 0.07 -0.04 6.97 6.84 1z3aA1 GLN 82 HE22 -0.00 0.54 0.23 -0.04 7.69 8.42 1z3aA1 ASN 83 H -0.01 0.52 -0.08 -0.55 8.53 8.41 1z3aA1 ASN 83 HA 0.04 -0.01 0.60 -0.75 4.76 4.64 1z3aA1 ASN 83 HB2 -0.05 0.24 -0.37 -0.04 2.88 2.66 1z3aA1 ASN 83 HB3 -0.09 0.10 -0.06 -0.04 2.79 2.70 1z3aA1 ASN 83 HD21 -0.08 -0.09 0.04 -0.04 7.03 6.86 1z3aA1 ASN 83 HD22 -0.07 0.06 0.02 -0.04 7.74 7.71 1z3aA1 TYR 84 H 0.29 0.13 0.11 -0.55 8.29 8.27 1z3aA1 TYR 84 HA -0.03 0.08 0.46 -0.75 4.56 4.31 1z3aA1 TYR 84 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.06 1z3aA1 TYR 84 HB3 -0.03 -0.02 0.07 -0.04 2.98 2.96 1z3aA1 TYR 84 HD2 -0.03 -0.01 -0.00 -0.04 7.15 7.06 1z3aA1 TYR 84 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.79 1z3aA1 ARG 85 H -0.47 -0.01 -0.26 -0.55 8.46 7.17 1z3aA1 ARG 85 HA -0.40 0.25 0.71 -0.75 4.34 4.15 1z3aA1 ARG 85 HB2 -0.37 -0.06 0.10 -0.04 1.90 1.54 1z3aA1 ARG 85 HB3 -0.28 -0.02 -0.05 -0.04 1.80 1.41 1z3aA1 ARG 85 HG2 -0.42 0.11 -0.07 -0.04 1.67 1.25 1z3aA1 ARG 85 HG3 -1.40 -0.07 -0.10 -0.04 1.67 0.07 1z3aA1 ARG 85 HD2 -0.27 -0.04 0.00 -0.04 3.22 2.87 1z3aA1 ARG 85 HD3 -0.20 -0.01 -0.01 -0.04 3.22 2.96 1z3aA1 LEU 86 H -0.17 0.84 0.14 -0.55 8.37 8.63 1z3aA1 LEU 86 HA -0.16 0.21 0.75 -0.75 4.35 4.39 1z3aA1 LEU 86 HB2 -0.08 -0.02 0.04 -0.04 1.64 1.54 1z3aA1 LEU 86 HB3 -0.09 -0.10 0.03 -0.04 1.64 1.44 1z3aA1 LEU 86 HG -0.10 0.10 -0.46 -0.04 1.64 1.15 1z3aA1 LEU 86 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1z3aA1 LEU 86 HD23 -0.09 0.01 -0.35 -0.04 0.89 0.42 1z3aA1 ILE 87 H -0.13 0.17 -0.34 -0.55 8.25 7.40 1z3aA1 ILE 87 HA -0.06 0.22 0.39 -0.75 4.18 3.98 1z3aA1 ILE 87 HB -0.04 0.00 0.04 -0.04 1.89 1.84 1z3aA1 ILE 87 HG12 -0.12 0.02 -0.06 -0.04 1.49 1.29 1z3aA1 ILE 87 HG13 -0.06 -0.01 0.00 -0.04 1.21 1.09 1z3aA1 ILE 87 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1z3aA1 ILE 87 HD13 -0.11 0.03 0.01 -0.04 0.88 0.77 1z3aA1 ASP 88 H 0.04 0.22 0.23 -0.55 8.40 8.35 1z3aA1 ASP 88 HA 0.06 -0.01 0.44 -0.75 4.63 4.37 1z3aA1 ASP 88 HB2 0.22 0.22 0.10 -0.04 2.71 3.21 1z3aA1 ASP 88 HB3 0.05 -0.09 0.22 -0.04 2.70 2.84 1z3aA1 ALA 89 H 0.05 0.46 -0.23 -0.55 8.40 8.13 1z3aA1 ALA 89 HA 0.14 0.13 0.75 -0.75 4.34 4.61 1z3aA1 ALA 89 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 1z3aA1 THR 90 H -0.02 0.66 0.42 -0.55 8.28 8.80 1z3aA1 THR 90 HA -0.07 0.26 1.06 -0.75 4.39 4.88 1z3aA1 THR 90 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 1z3aA1 THR 90 HG23 -0.42 -0.02 -0.24 -0.04 1.22 0.49 1z3aA1 LEU 91 H -0.11 0.67 0.34 -0.55 8.37 8.72 1z3aA1 LEU 91 HA -0.01 0.19 1.00 -0.75 4.35 4.78 1z3aA1 LEU 91 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.61 1z3aA1 LEU 91 HB3 -0.03 -0.00 0.19 -0.04 1.64 1.76 1z3aA1 LEU 91 HG 0.03 -0.03 -0.43 -0.04 1.64 1.17 1z3aA1 LEU 91 HD13 0.03 0.03 -0.22 -0.04 0.93 0.73 1z3aA1 LEU 91 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.72 1z3aA1 TYR 92 H 0.20 0.80 0.38 -0.55 8.29 9.12 1z3aA1 TYR 92 HA 0.06 0.28 0.96 -0.75 4.56 5.10 1z3aA1 TYR 92 HB2 0.11 -0.01 0.17 -0.04 3.06 3.28 1z3aA1 TYR 92 HB3 0.13 -0.03 -0.10 -0.04 2.98 2.94 1z3aA1 TYR 92 HD2 0.02 0.09 -0.06 -0.04 7.15 7.16 1z3aA1 TYR 92 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 1z3aA1 VAL 93 H 0.15 0.66 0.37 -0.55 8.24 8.87 1z3aA1 VAL 93 HA 0.13 0.32 0.96 -0.75 4.13 4.78 1z3aA1 VAL 93 HB 0.08 0.00 -0.16 -0.04 2.12 2.01 1z3aA1 VAL 93 HG13 0.09 0.00 -0.08 -0.04 0.97 0.95 1z3aA1 VAL 93 HG23 0.05 -0.08 -0.05 -0.04 0.95 0.84 1z3aA1 THR 94 H 0.10 0.49 0.30 -0.55 8.28 8.63 1z3aA1 THR 94 HA 0.13 0.08 0.48 -0.75 4.39 4.32 1z3aA1 THR 94 HB 0.08 0.03 0.21 -0.04 4.32 4.59 1z3aA1 THR 94 HG23 0.08 0.06 -0.07 -0.04 1.22 1.24 1z3aA1 LEU 95 H 0.08 0.17 -0.32 -0.55 8.37 7.75 1z3aA1 LEU 95 HA 0.09 0.21 0.81 -0.75 4.35 4.70 1z3aA1 LEU 95 HB2 0.04 0.07 -0.16 -0.04 1.64 1.54 1z3aA1 LEU 95 HB3 -0.00 -0.10 -0.05 -0.04 1.64 1.45 1z3aA1 LEU 95 HG -0.05 0.17 -0.25 -0.04 1.64 1.46 1z3aA1 LEU 95 HD13 0.02 0.01 -0.17 -0.04 0.93 0.75 1z3aA1 LEU 95 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.73 1z3aA1 GLU 96 H -0.10 0.60 0.12 -0.55 8.60 8.68 1z3aA1 GLU 96 HA -1.08 0.09 0.34 -0.75 4.29 2.88 1z3aA1 GLU 96 HB2 -0.74 0.10 0.19 -0.04 2.09 1.60 1z3aA1 GLU 96 HB3 -0.31 -0.16 0.15 -0.04 1.99 1.63 1z3aA1 GLU 96 HG2 -0.44 0.07 -0.11 -0.04 2.34 1.82 1z3aA1 GLU 96 HG3 -1.25 0.14 0.04 -0.04 2.34 1.23 1z3aA1 PRO 97 HA -0.06 0.05 0.45 -0.51 4.44 4.38 1z3aA1 PRO 97 HB2 -0.04 0.02 -0.10 -0.04 2.28 2.12 1z3aA1 PRO 97 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1z3aA1 PRO 97 HG2 -0.14 -0.06 0.00 -0.04 2.03 1.79 1z3aA1 PRO 97 HG3 -0.05 0.13 -0.03 -0.04 2.03 2.04 1z3aA1 PRO 97 HD2 -0.55 0.05 0.18 -0.04 3.68 3.32 1z3aA1 PRO 97 HD3 -0.10 0.20 0.10 -0.04 3.65 3.81 1z3aA1 CYS 98 H 0.03 0.04 0.16 -0.55 8.50 8.18 1z3aA1 CYS 98 HA -0.02 0.34 0.59 -0.75 4.58 4.73 1z3aA1 CYS 98 HB2 0.05 0.06 0.20 -0.04 2.97 3.24 1z3aA1 CYS 98 HB3 0.08 0.10 0.11 -0.04 2.97 3.21 1z3aA1 VAL 99 H -0.00 0.29 0.18 -0.55 8.24 8.15 1z3aA1 VAL 99 HA -0.02 0.08 0.36 -0.75 4.13 3.79 1z3aA1 VAL 99 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1z3aA1 VAL 99 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 1z3aA1 VAL 99 HG23 -0.01 0.04 0.02 -0.04 0.95 0.95 1z3aA1 MET 100 H -0.01 0.10 -0.08 -0.55 8.47 7.93 1z3aA1 MET 100 HA -0.02 0.16 0.46 -0.75 4.52 4.36 1z3aA1 MET 100 HB2 -0.06 0.08 0.09 -0.04 2.15 2.21 1z3aA1 MET 100 HB3 -0.09 -0.12 0.06 -0.04 2.03 1.84 1z3aA1 MET 100 HG2 -0.07 -0.03 -0.33 -0.04 2.63 2.16 1z3aA1 MET 100 HG3 -0.05 0.07 -0.01 -0.04 2.56 2.52 1z3aA1 MET 100 HE3 -0.56 -0.02 0.01 -0.04 2.10 1.49 1z3aA1 CYS 101 H 0.01 0.01 -0.24 -0.55 8.50 7.74 1z3aA1 CYS 101 HA 0.00 0.11 0.41 -0.75 4.58 4.35 1z3aA1 CYS 101 HB2 0.04 -0.06 0.07 -0.04 2.97 2.97 1z3aA1 CYS 101 HB3 0.03 0.05 -0.04 -0.04 2.97 2.96 1z3aA1 ALA 102 H -0.02 0.56 -0.22 -0.55 8.40 8.17 1z3aA1 ALA 102 HA -0.02 0.03 0.36 -0.75 4.34 3.96 1z3aA1 ALA 102 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 1z3aA1 GLY 103 H -0.03 0.48 -0.25 -0.55 8.43 8.08 1z3aA1 GLY 103 HA2 -0.12 0.05 0.41 -0.51 4.01 3.83 1z3aA1 GLY 103 HA3 -0.06 0.08 0.30 -0.51 4.01 3.82 1z3aA1 ALA 104 H -0.00 0.39 -0.20 -0.55 8.40 8.04 1z3aA1 ALA 104 HA 0.12 0.06 0.39 -0.75 4.34 4.16 1z3aA1 ALA 104 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 1z3aA1 MET 105 H -0.01 0.44 -0.30 -0.55 8.47 8.06 1z3aA1 MET 105 HA 0.01 0.01 0.41 -0.75 4.52 4.19 1z3aA1 MET 105 HB2 0.00 0.15 0.12 -0.04 2.15 2.38 1z3aA1 MET 105 HB3 0.02 -0.01 -0.08 -0.04 2.03 1.93 1z3aA1 MET 105 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.51 1z3aA1 MET 105 HG3 0.01 0.14 -0.02 -0.04 2.56 2.65 1z3aA1 MET 105 HE3 0.01 -0.06 -0.19 -0.04 2.10 1.82 1z3aA1 ILE 106 H -0.05 0.41 -0.22 -0.55 8.25 7.84 1z3aA1 ILE 106 HA 0.11 0.08 0.40 -0.75 4.18 4.02 1z3aA1 ILE 106 HB -0.22 0.09 0.18 -0.04 1.89 1.90 1z3aA1 ILE 106 HG12 0.04 0.11 0.06 -0.04 1.49 1.65 1z3aA1 ILE 106 HG13 -0.02 0.05 0.05 -0.04 1.21 1.26 1z3aA1 ILE 106 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.78 1z3aA1 ILE 106 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.67 1z3aA1 HIS 107 H -0.16 0.45 -0.11 -0.55 8.41 8.05 1z3aA1 HIS 107 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1z3aA1 HIS 107 HB2 0.02 0.06 0.08 -0.04 3.26 3.39 1z3aA1 HIS 107 HB3 0.07 -0.02 -0.00 -0.04 3.20 3.20 1z3aA1 HIS 107 HD2 0.00 -0.07 -0.12 -0.04 6.97 6.74 1z3aA1 HIS 107 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1z3aA1 SER 108 H 0.04 0.36 -0.39 -0.55 8.46 7.93 1z3aA1 SER 108 HA -0.04 0.25 0.61 -0.75 4.49 4.56 1z3aA1 SER 108 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 1z3aA1 SER 108 HB3 -0.04 -0.08 0.06 -0.04 3.93 3.83 1z3aA1 ARG 109 H -0.12 0.39 -0.45 -0.55 8.46 7.72 1z3aA1 ARG 109 HA -0.91 0.09 0.24 -0.75 4.34 3.01 1z3aA1 ARG 109 HB2 -0.27 0.06 -0.10 -0.04 1.90 1.54 1z3aA1 ARG 109 HB3 -0.49 -0.09 0.12 -0.04 1.80 1.31 1z3aA1 ARG 109 HG2 -0.21 0.15 -0.41 -0.04 1.67 1.17 1z3aA1 ARG 109 HG3 -0.23 -0.08 -0.12 -0.04 1.67 1.19 1z3aA1 ARG 109 HD2 -0.77 -0.04 -0.01 -0.04 3.22 2.36 1z3aA1 ARG 109 HD3 -0.23 0.19 -0.03 -0.04 3.22 3.10 1z3aA1 ILE 110 H -0.02 0.15 -0.26 -0.55 8.25 7.56 1z3aA1 ILE 110 HA -0.01 0.24 0.39 -0.75 4.18 4.04 1z3aA1 ILE 110 HB 0.01 0.12 0.05 -0.04 1.89 2.02 1z3aA1 ILE 110 HG12 0.05 -0.03 -0.42 -0.04 1.49 1.05 1z3aA1 ILE 110 HG13 0.01 -0.08 -0.14 -0.04 1.21 0.96 1z3aA1 ILE 110 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 1z3aA1 ILE 110 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 1z3aA1 GLY 111 H 0.05 0.34 0.21 -0.55 8.43 8.48 1z3aA1 GLY 111 HA2 0.12 0.14 0.55 -0.51 4.01 4.31 1z3aA1 GLY 111 HA3 0.06 -0.03 0.36 -0.51 4.01 3.89 1z3aA1 ARG 112 H 0.01 0.38 0.15 -0.55 8.46 8.45 1z3aA1 ARG 112 HA 0.01 0.25 0.82 -0.75 4.34 4.67 1z3aA1 ARG 112 HB2 0.00 0.06 -0.31 -0.04 1.90 1.61 1z3aA1 ARG 112 HB3 -0.04 -0.07 -0.09 -0.04 1.80 1.56 1z3aA1 ARG 112 HG2 -0.14 -0.08 -0.52 -0.04 1.67 0.89 1z3aA1 ARG 112 HG3 -0.04 0.05 -0.31 -0.04 1.67 1.33 1z3aA1 ARG 112 HD2 -0.00 -0.04 -0.17 -0.04 3.22 2.97 1z3aA1 ARG 112 HD3 -0.08 -0.06 -0.19 -0.04 3.22 2.86 1z3aA1 VAL 113 H -0.02 0.77 0.33 -0.55 8.24 8.78 1z3aA1 VAL 113 HA -0.09 0.22 1.06 -0.75 4.13 4.56 1z3aA1 VAL 113 HB 0.01 -0.00 0.01 -0.04 2.12 2.09 1z3aA1 VAL 113 HG13 0.06 0.01 0.04 -0.04 0.97 1.04 1z3aA1 VAL 113 HG23 0.07 -0.02 -0.14 -0.04 0.95 0.82 1z3aA1 VAL 114 H -0.25 0.70 0.29 -0.55 8.24 8.44 1z3aA1 VAL 114 HA -0.24 0.25 1.04 -0.75 4.13 4.42 1z3aA1 VAL 114 HB -0.68 -0.04 0.13 -0.04 2.12 1.48 1z3aA1 VAL 114 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.63 1z3aA1 VAL 114 HG23 -0.64 -0.00 -0.17 -0.04 0.95 0.10 1z3aA1 PHE 115 H -0.38 0.55 0.32 -0.55 8.34 8.28 1z3aA1 PHE 115 HA 0.03 0.40 1.19 -0.75 4.62 5.48 1z3aA1 PHE 115 HB2 0.01 -0.04 -0.30 -0.04 3.15 2.78 1z3aA1 PHE 115 HB3 -0.02 -0.02 -0.17 -0.04 3.06 2.81 1z3aA1 PHE 115 HD2 -0.02 0.08 -0.35 -0.04 7.28 6.95 1z3aA1 PHE 115 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 1z3aA1 PHE 115 HZ -0.02 0.08 -0.02 -0.04 7.32 7.33 1z3aA1 GLY 116 H 0.26 0.26 -0.07 -0.55 8.43 8.34 1z3aA1 GLY 116 HA2 0.07 0.15 0.53 -0.51 4.01 4.26 1z3aA1 GLY 116 HA3 0.13 0.08 0.33 -0.51 4.01 4.04 1z3aA1 ALA 117 H 0.14 0.46 0.25 -0.55 8.40 8.70 1z3aA1 ALA 117 HA 0.12 0.03 0.55 -0.75 4.34 4.29 1z3aA1 ALA 117 HB3 0.08 0.04 0.16 -0.04 1.41 1.65 1z3aA1 ARG 118 H 0.12 0.14 0.21 -0.55 8.46 8.38 1z3aA1 ARG 118 HA 0.10 0.05 0.60 -0.75 4.34 4.34 1z3aA1 ARG 118 HB2 0.07 0.02 0.09 -0.04 1.90 2.04 1z3aA1 ARG 118 HB3 0.05 -0.00 -0.07 -0.04 1.80 1.74 1z3aA1 ARG 118 HG2 0.24 0.00 0.02 -0.04 1.67 1.89 1z3aA1 ARG 118 HG3 0.11 0.07 0.00 -0.04 1.67 1.81 1z3aA1 ARG 118 HD2 0.16 -0.11 -0.01 -0.04 3.22 3.21 1z3aA1 ARG 118 HD3 0.43 0.03 -0.04 -0.04 3.22 3.60 1z3aA1 ASP 119 H -0.10 0.15 0.07 -0.55 8.40 7.98 1z3aA1 ASP 119 HA -0.03 0.24 0.84 -0.75 4.63 4.93 1z3aA1 ASP 119 HB2 -0.07 0.15 -0.01 -0.04 2.71 2.73 1z3aA1 ASP 119 HB3 -0.09 -0.09 0.17 -0.04 2.70 2.65 1z3aA1 ALA 120 H -0.02 0.29 -0.03 -0.55 8.40 8.09 1z3aA1 ALA 120 HA -0.01 0.07 0.27 -0.75 4.34 3.92 1z3aA1 ALA 120 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 1z3aA1 LYS 121 H -0.03 -0.00 -0.21 -0.55 8.42 7.63 1z3aA1 LYS 121 HA -0.01 0.28 0.66 -0.75 4.32 4.49 1z3aA1 LYS 121 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 1z3aA1 LYS 121 HB3 -0.01 0.07 0.03 -0.04 1.79 1.83 1z3aA1 LYS 121 HG2 -0.02 0.09 -0.04 -0.04 1.46 1.45 1z3aA1 LYS 121 HG3 -0.03 -0.12 -0.04 -0.04 1.46 1.23 1z3aA1 LYS 121 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.57 1z3aA1 LYS 121 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1z3aA1 LYS 121 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1z3aA1 LYS 121 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1z3aA1 THR 122 H -0.03 -0.04 -0.14 -0.55 8.28 7.52 1z3aA1 THR 122 HA -0.02 0.34 0.97 -0.75 4.39 4.93 1z3aA1 THR 122 HB -0.00 -0.09 0.16 -0.04 4.32 4.35 1z3aA1 THR 122 HG23 0.00 0.01 -0.24 -0.04 1.22 0.96 1z3aA1 GLY 123 H -0.05 0.50 0.10 -0.55 8.43 8.43 1z3aA1 GLY 123 HA2 -0.11 0.19 0.29 -0.51 4.01 3.87 1z3aA1 GLY 123 HA3 -0.13 -0.06 0.36 -0.51 4.01 3.67 1z3aA1 ALA 124 H -0.12 0.86 0.29 -0.55 8.40 8.89 1z3aA1 ALA 124 HA -0.05 0.25 0.82 -0.75 4.34 4.62 1z3aA1 ALA 124 HB3 -0.04 0.00 -0.12 -0.04 1.41 1.21 1z3aA1 ALA 125 H -0.15 0.01 -0.24 -0.55 8.40 7.47 1z3aA1 ALA 125 HA -0.08 0.13 0.94 -0.75 4.34 4.57 1z3aA1 ALA 125 HB3 -0.12 0.01 0.09 -0.04 1.41 1.35 1z3aA1 GLY 126 H -0.03 0.56 -0.28 -0.55 8.43 8.13 1z3aA1 GLY 126 HA2 0.01 0.04 0.13 -0.51 4.01 3.68 1z3aA1 GLY 126 HA3 0.03 0.22 0.83 -0.51 4.01 4.58 1z3aA1 SER 127 H -0.04 -0.10 -0.26 -0.55 8.46 7.51 1z3aA1 SER 127 HA 0.00 0.14 0.42 -0.75 4.49 4.30 1z3aA1 SER 127 HB2 -0.05 -0.17 0.20 -0.04 3.95 3.88 1z3aA1 SER 127 HB3 -0.02 0.19 0.02 -0.04 3.93 4.08 1z3aA1 LEU 128 H -0.03 0.31 0.08 -0.55 8.37 8.18 1z3aA1 LEU 128 HA -0.01 0.15 0.57 -0.75 4.35 4.32 1z3aA1 LEU 128 HB2 -0.01 0.11 -0.21 -0.04 1.64 1.49 1z3aA1 LEU 128 HB3 -0.02 0.01 -0.18 -0.04 1.64 1.41 1z3aA1 LEU 128 HG -0.01 -0.05 -0.31 -0.04 1.64 1.24 1z3aA1 LEU 128 HD13 -0.00 0.03 0.08 -0.04 0.93 0.99 1z3aA1 LEU 128 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 1z3aA1 MET 129 H -0.02 0.31 0.00 -0.55 8.47 8.22 1z3aA1 MET 129 HA 0.01 0.19 0.23 -0.75 4.52 4.19 1z3aA1 MET 129 HB2 0.02 -0.00 0.04 -0.04 2.15 2.17 1z3aA1 MET 129 HB3 0.01 0.20 -0.19 -0.04 2.03 2.00 1z3aA1 MET 129 HG2 -0.01 -0.05 -0.19 -0.04 2.63 2.34 1z3aA1 MET 129 HG3 -0.00 -0.08 -0.35 -0.04 2.56 2.09 1z3aA1 MET 129 HE3 -0.00 0.02 -0.10 -0.04 2.10 1.98 1z3aA1 ASP 130 H 0.03 0.30 -0.01 -0.55 8.40 8.17 1z3aA1 ASP 130 HA -0.02 0.12 0.84 -0.75 4.63 4.82 1z3aA1 ASP 130 HB2 0.00 0.05 -0.15 -0.04 2.71 2.58 1z3aA1 ASP 130 HB3 0.03 0.08 0.06 -0.04 2.70 2.82 1z3aA1 VAL 131 H -0.02 0.60 0.19 -0.55 8.24 8.46 1z3aA1 VAL 131 HA 0.04 0.16 0.69 -0.75 4.13 4.27 1z3aA1 VAL 131 HB -0.03 0.03 0.15 -0.04 2.12 2.23 1z3aA1 VAL 131 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.73 1z3aA1 VAL 131 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 1z3aA1 LEU 132 H -0.04 0.11 0.14 -0.55 8.37 8.03 1z3aA1 LEU 132 HA 0.02 0.14 0.36 -0.75 4.35 4.12 1z3aA1 LEU 132 HB2 -0.24 -0.06 0.09 -0.04 1.64 1.39 1z3aA1 LEU 132 HB3 -0.08 0.17 0.05 -0.04 1.64 1.74 1z3aA1 LEU 132 HG -0.06 -0.08 0.08 -0.04 1.64 1.55 1z3aA1 LEU 132 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 1z3aA1 LEU 132 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1z3aA1 HIS 133 H 0.06 -0.01 -0.41 -0.55 8.41 7.50 1z3aA1 HIS 133 HA 0.01 0.30 0.83 -0.75 4.63 5.01 1z3aA1 HIS 133 HB2 0.01 -0.07 -0.03 -0.04 3.26 3.13 1z3aA1 HIS 133 HB3 -0.00 0.03 0.09 -0.04 3.20 3.28 1z3aA1 HIS 133 HD2 -0.01 0.33 -0.43 -0.04 6.97 6.81 1z3aA1 HIS 133 HE1 0.00 -0.07 0.03 -0.04 7.75 7.67 1z3aA1 HIS 134 H 0.18 0.26 -0.42 -0.55 8.41 7.88 1z3aA1 HIS 134 HA 0.03 0.06 0.45 -0.75 4.63 4.42 1z3aA1 HIS 134 HB2 0.01 0.11 0.22 -0.04 3.26 3.57 1z3aA1 HIS 134 HB3 0.01 0.03 0.13 -0.04 3.20 3.32 1z3aA1 HIS 134 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 1z3aA1 HIS 134 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1z3aA1 PRO 135 HA 0.02 0.13 0.35 -0.51 4.44 4.43 1z3aA1 PRO 135 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 1z3aA1 PRO 135 HB3 -0.06 0.03 0.14 -0.04 2.02 2.08 1z3aA1 PRO 135 HG2 -0.17 -0.02 0.06 -0.04 2.03 1.86 1z3aA1 PRO 135 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 1z3aA1 PRO 135 HD2 -1.25 0.03 0.23 -0.04 3.68 2.65 1z3aA1 PRO 135 HD3 -0.26 0.17 0.25 -0.04 3.65 3.77 1z3aA1 GLY 136 H 0.58 0.02 -0.29 -0.55 8.43 8.19 1z3aA1 GLY 136 HA2 0.08 0.16 0.54 -0.51 4.01 4.29 1z3aA1 GLY 136 HA3 0.12 -0.07 0.28 -0.51 4.01 3.83 1z3aA1 MET 137 H 0.11 0.36 -0.28 -0.55 8.47 8.12 1z3aA1 MET 137 HA 0.02 0.01 0.45 -0.75 4.52 4.25 1z3aA1 MET 137 HB2 0.05 0.12 -0.01 -0.04 2.15 2.27 1z3aA1 MET 137 HB3 0.03 -0.07 0.10 -0.04 2.03 2.05 1z3aA1 MET 137 HG2 0.08 0.09 0.03 -0.04 2.63 2.79 1z3aA1 MET 137 HG3 0.03 0.07 0.05 -0.04 2.56 2.67 1z3aA1 MET 137 HE3 -0.15 -0.01 -0.16 -0.04 2.10 1.74 1z3aA1 ASN 138 H 0.05 0.09 0.13 -0.55 8.53 8.25 1z3aA1 ASN 138 HA 0.05 0.22 0.70 -0.75 4.76 4.98 1z3aA1 ASN 138 HB2 0.06 0.00 0.16 -0.04 2.88 3.06 1z3aA1 ASN 138 HB3 0.05 0.01 0.08 -0.04 2.79 2.89 1z3aA1 ASN 138 HD21 0.07 -0.02 0.02 -0.04 7.03 7.05 1z3aA1 ASN 138 HD22 0.05 0.02 0.03 -0.04 7.74 7.79 1z3aA1 HIS 139 H 0.09 0.13 -0.36 -0.55 8.41 7.72 1z3aA1 HIS 139 HA 0.01 0.09 0.58 -0.75 4.63 4.55 1z3aA1 HIS 139 HB2 0.01 0.09 -0.17 -0.04 3.26 3.15 1z3aA1 HIS 139 HB3 0.00 -0.03 -0.03 -0.04 3.20 3.10 1z3aA1 HIS 139 HD2 -0.00 -0.11 -0.25 -0.04 6.97 6.56 1z3aA1 HIS 139 HE1 -0.00 -0.09 -0.09 -0.04 7.75 7.52 1z3aA1 ARG 140 H -0.42 0.16 0.07 -0.55 8.46 7.72 1z3aA1 ARG 140 HA -0.08 0.23 0.82 -0.75 4.34 4.55 1z3aA1 ARG 140 HB2 -0.12 0.01 -0.00 -0.04 1.90 1.75 1z3aA1 ARG 140 HB3 -0.19 -0.04 0.11 -0.04 1.80 1.64 1z3aA1 ARG 140 HG2 -0.10 0.04 -0.43 -0.04 1.67 1.13 1z3aA1 ARG 140 HG3 -0.19 0.05 -0.04 -0.04 1.67 1.45 1z3aA1 ARG 140 HD2 -0.17 0.01 -0.04 -0.04 3.22 2.98 1z3aA1 ARG 140 HD3 -0.14 -0.03 -0.07 -0.04 3.22 2.94 1z3aA1 VAL 141 H 0.03 0.23 0.14 -0.55 8.24 8.09 1z3aA1 VAL 141 HA -0.01 0.32 0.65 -0.75 4.13 4.34 1z3aA1 VAL 141 HB 0.05 -0.11 0.04 -0.04 2.12 2.05 1z3aA1 VAL 141 HG13 0.04 0.02 -0.32 -0.04 0.97 0.67 1z3aA1 VAL 141 HG23 0.15 0.04 -0.26 -0.04 0.95 0.84 1z3aA1 GLU 142 H 0.03 0.73 0.32 -0.55 8.60 9.13 1z3aA1 GLU 142 HA 0.16 0.06 0.53 -0.75 4.29 4.29 1z3aA1 GLU 142 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1z3aA1 GLU 142 HB3 0.04 -0.06 0.04 -0.04 1.99 1.97 1z3aA1 GLU 142 HG2 -0.00 0.16 0.09 -0.04 2.34 2.54 1z3aA1 GLU 142 HG3 0.01 -0.05 0.03 -0.04 2.34 2.28 1z3aA1 ILE 143 H 0.12 0.20 0.19 -0.55 8.25 8.20 1z3aA1 ILE 143 HA 0.00 0.32 1.18 -0.75 4.18 4.93 1z3aA1 ILE 143 HB 0.03 -0.01 0.12 -0.04 1.89 1.98 1z3aA1 ILE 143 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.31 1z3aA1 ILE 143 HG13 -0.11 0.13 -0.28 -0.04 1.21 0.91 1z3aA1 ILE 143 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 1z3aA1 ILE 143 HD13 -0.36 -0.02 -0.03 -0.04 0.88 0.43 1z3aA1 THR 144 H -0.13 0.69 0.41 -0.55 8.28 8.70 1z3aA1 THR 144 HA -0.10 0.17 0.91 -0.75 4.39 4.61 1z3aA1 THR 144 HB -0.30 -0.07 0.20 -0.04 4.32 4.10 1z3aA1 THR 144 HG23 -0.14 -0.01 -0.06 -0.04 1.22 0.97 1z3aA1 GLU 145 H -0.22 0.20 0.15 -0.55 8.60 8.19 1z3aA1 GLU 145 HA -1.10 0.24 1.33 -0.75 4.29 4.00 1z3aA1 GLU 145 HB2 -0.68 -0.02 0.08 -0.04 2.09 1.42 1z3aA1 GLU 145 HB3 -0.53 0.02 -0.06 -0.04 1.99 1.37 1z3aA1 GLU 145 HG2 -0.12 0.00 0.06 -0.04 2.34 2.24 1z3aA1 GLU 145 HG3 -0.13 0.01 -0.16 -0.04 2.34 2.02 1z3aA1 GLY 146 H -0.49 0.32 0.16 -0.55 8.43 7.87 1z3aA1 GLY 146 HA2 -0.03 0.16 0.37 -0.51 4.01 4.00 1z3aA1 GLY 146 HA3 -0.07 0.04 0.38 -0.51 4.01 3.85 1z3aA1 ILE 147 H -0.09 0.41 -0.13 -0.55 8.25 7.89 1z3aA1 ILE 147 HA 0.04 0.03 0.49 -0.75 4.18 3.99 1z3aA1 ILE 147 HB 0.07 0.05 -0.13 -0.04 1.89 1.85 1z3aA1 ILE 147 HG12 0.06 -0.05 -0.13 -0.04 1.49 1.33 1z3aA1 ILE 147 HG13 0.06 0.02 -0.10 -0.04 1.21 1.15 1z3aA1 ILE 147 HG23 0.16 -0.01 -0.35 -0.04 0.93 0.69 1z3aA1 ILE 147 HD13 -0.13 -0.00 -0.35 -0.04 0.88 0.36 1z3aA1 LEU 148 H 0.05 0.20 0.21 -0.55 8.37 8.28 1z3aA1 LEU 148 HA 0.04 0.04 0.34 -0.75 4.35 4.01 1z3aA1 LEU 148 HB2 0.06 0.19 -0.00 -0.04 1.64 1.85 1z3aA1 LEU 148 HB3 0.04 -0.06 0.18 -0.04 1.64 1.75 1z3aA1 LEU 148 HG 0.07 -0.07 -0.19 -0.04 1.64 1.41 1z3aA1 LEU 148 HD13 0.03 0.04 -0.12 -0.04 0.93 0.84 1z3aA1 LEU 148 HD23 0.03 0.01 0.03 -0.04 0.89 0.93 1z3aA1 ALA 149 H 0.03 0.46 -0.37 -0.55 8.40 7.98 1z3aA1 ALA 149 HA 0.07 -0.02 0.01 -0.75 4.34 3.65 1z3aA1 ALA 149 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 1z3aA1 ASP 150 H 0.03 0.09 -0.29 -0.55 8.40 7.68 1z3aA1 ASP 150 HA 0.03 0.12 0.50 -0.75 4.63 4.53 1z3aA1 ASP 150 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 1z3aA1 ASP 150 HB3 0.02 0.08 -0.05 -0.04 2.70 2.71 1z3aA1 GLU 151 H 0.03 0.13 -0.09 -0.55 8.60 8.13 1z3aA1 GLU 151 HA 0.01 0.11 0.52 -0.75 4.29 4.18 1z3aA1 GLU 151 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 1z3aA1 GLU 151 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 1z3aA1 GLU 151 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1z3aA1 GLU 151 HG3 0.01 -0.10 0.04 -0.04 2.34 2.25 1z3aA1 CYS 152 H 0.05 0.49 -0.11 -0.55 8.50 8.38 1z3aA1 CYS 152 HA 0.05 0.05 0.45 -0.75 4.58 4.38 1z3aA1 CYS 152 HB2 0.08 -0.02 0.23 -0.04 2.97 3.21 1z3aA1 CYS 152 HB3 0.08 0.17 0.24 -0.04 2.97 3.42 1z3aA1 ALA 153 H 0.06 0.63 -0.03 -0.55 8.40 8.52 1z3aA1 ALA 153 HA 0.08 0.02 0.50 -0.75 4.34 4.18 1z3aA1 ALA 153 HB3 0.05 -0.00 0.17 -0.04 1.41 1.59 1z3aA1 ALA 154 H 0.05 0.45 -0.28 -0.55 8.40 8.07 1z3aA1 ALA 154 HA 0.07 0.03 0.51 -0.75 4.34 4.19 1z3aA1 ALA 154 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1z3aA1 LEU 155 H 0.06 0.53 -0.12 -0.55 8.37 8.29 1z3aA1 LEU 155 HA 0.00 0.03 0.40 -0.75 4.35 4.03 1z3aA1 LEU 155 HB2 0.03 0.11 0.23 -0.04 1.64 1.97 1z3aA1 LEU 155 HB3 0.10 0.08 0.10 -0.04 1.64 1.88 1z3aA1 LEU 155 HG -0.08 -0.02 0.03 -0.04 1.64 1.53 1z3aA1 LEU 155 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1z3aA1 LEU 155 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1z3aA1 LEU 156 H 0.15 0.40 -0.12 -0.55 8.37 8.26 1z3aA1 LEU 156 HA 0.32 0.07 0.49 -0.75 4.35 4.48 1z3aA1 LEU 156 HB2 0.18 0.10 0.19 -0.04 1.64 2.06 1z3aA1 LEU 156 HB3 0.36 -0.06 0.04 -0.04 1.64 1.93 1z3aA1 LEU 156 HG 0.13 0.14 0.10 -0.04 1.64 1.97 1z3aA1 LEU 156 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.90 1z3aA1 LEU 156 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 1z3aA1 SER 157 H 0.19 0.47 -0.23 -0.55 8.46 8.35 1z3aA1 SER 157 HA 0.24 -0.01 0.44 -0.75 4.49 4.41 1z3aA1 SER 157 HB2 0.11 0.12 0.18 -0.04 3.95 4.31 1z3aA1 SER 157 HB3 0.11 0.09 0.20 -0.04 3.93 4.29 1z3aA1 ASP 158 H 0.21 0.73 -0.04 -0.55 8.40 8.75 1z3aA1 ASP 158 HA 0.19 -0.02 0.42 -0.75 4.63 4.47 1z3aA1 ASP 158 HB2 0.12 0.15 0.16 -0.04 2.71 3.10 1z3aA1 ASP 158 HB3 0.12 -0.04 0.06 -0.04 2.70 2.80 1z3aA1 PHE 159 H 0.57 0.31 -0.51 -0.55 8.34 8.16 1z3aA1 PHE 159 HA 0.02 0.10 0.63 -0.75 4.62 4.61 1z3aA1 PHE 159 HB2 0.35 0.05 0.13 -0.04 3.15 3.64 1z3aA1 PHE 159 HB3 0.08 0.10 0.24 -0.04 3.06 3.44 1z3aA1 PHE 159 HD2 -1.17 0.01 -0.09 -0.04 7.28 5.99 1z3aA1 PHE 159 HE2 -0.60 -0.01 -0.20 -0.04 7.38 6.52 1z3aA1 PHE 159 HZ -0.30 0.05 -0.31 -0.04 7.32 6.71 1z3aA1 PHE 160 H 0.52 0.59 0.08 -0.55 8.34 8.98 1z3aA1 PHE 160 HA -0.11 0.05 0.46 -0.75 4.62 4.26 1z3aA1 PHE 160 HB2 0.11 0.07 0.14 -0.04 3.15 3.43 1z3aA1 PHE 160 HB3 0.05 -0.04 0.15 -0.04 3.06 3.18 1z3aA1 PHE 160 HD2 0.15 0.28 0.08 -0.04 7.28 7.76 1z3aA1 PHE 160 HE2 0.11 -0.04 0.01 -0.04 7.38 7.41 1z3aA1 PHE 160 HZ 0.07 -0.07 -0.01 -0.04 7.32 7.28 1z3aA1 ARG 161 H 0.12 0.21 -0.72 -0.55 8.46 7.52 1z3aA1 ARG 161 HA 0.05 0.15 0.87 -0.75 4.34 4.65 1z3aA1 ARG 161 HB2 0.10 0.04 0.05 -0.04 1.90 2.04 1z3aA1 ARG 161 HB3 0.10 0.02 0.16 -0.04 1.80 2.04 1z3aA1 ARG 161 HG2 0.04 0.01 -0.22 -0.04 1.67 1.46 1z3aA1 ARG 161 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 1z3aA1 ARG 161 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 1z3aA1 ARG 161 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1z3aA1 MET 162 H 0.08 0.49 0.11 -0.55 8.47 8.60 1z3aA1 MET 162 HA 0.00 0.00 0.33 -0.75 4.52 4.10 1z3aA1 MET 162 HB2 0.21 -0.02 0.21 -0.04 2.15 2.52 1z3aA1 MET 162 HB3 -0.00 0.11 0.19 -0.04 2.03 2.28 1z3aA1 MET 162 HG2 -0.02 -0.01 0.13 -0.04 2.63 2.70 1z3aA1 MET 162 HG3 0.19 -0.05 0.06 -0.04 2.56 2.72 1z3aA1 MET 162 HE3 -0.24 -0.00 -0.08 -0.04 2.10 1.74 1z3aA1 ARG 163 H -0.27 0.12 -0.97 -0.55 8.46 6.78 1z3aA1 ARG 163 HA -0.37 0.12 0.54 -0.75 4.34 3.88 1z3aA1 ARG 163 HB2 -1.14 0.14 0.03 -0.04 1.90 0.90 1z3aA1 ARG 163 HB3 -0.43 -0.06 0.04 -0.04 1.80 1.31 1z3aA1 ARG 163 HG2 -0.34 -0.00 -0.01 -0.04 1.67 1.27 1z3aA1 ARG 163 HG3 -0.54 -0.03 -0.06 -0.04 1.67 1.00 1z3aA1 ARG 163 HD2 -0.14 0.07 -0.41 -0.04 3.22 2.70 1z3aA1 ARG 163 HD3 -0.12 -0.05 -0.17 -0.04 3.22 2.84 1z3aA1 ARG 164 H -0.09 0.29 -0.12 -0.55 8.46 7.99 1z3aA1 ARG 164 HA -0.05 -0.02 0.53 -0.75 4.34 4.04 1z3aA1 ARG 164 HB2 -0.00 0.11 0.21 -0.04 1.90 2.18 1z3aA1 ARG 164 HB3 -0.00 -0.03 0.14 -0.04 1.80 1.86 1z3aA1 ARG 164 HG2 0.01 -0.06 0.11 -0.04 1.67 1.69 1z3aA1 ARG 164 HG3 0.02 0.08 0.15 -0.04 1.67 1.88 1z3aA1 ARG 164 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 1z3aA1 ARG 164 HD3 0.04 -0.06 0.07 -0.04 3.22 3.23 1z3aA1 GLN 165 H -0.07 0.33 -0.82 -0.55 8.47 7.37 1z3aA1 GLN 165 HA -0.02 0.03 0.38 -0.75 4.36 4.00 1z3aA1 GLN 165 HB2 -0.04 0.23 0.01 -0.04 2.15 2.31 1z3aA1 GLN 165 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 1z3aA1 GLN 165 HG2 -0.01 0.13 -0.22 -0.04 2.40 2.26 1z3aA1 GLN 165 HG3 0.00 -0.13 -0.27 -0.04 2.39 1.95 1z3aA1 GLN 165 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1z3aA1 GLN 165 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 1z3aA1 GLU 166 H -0.06 -0.05 -1.10 -0.55 8.60 6.84 1z3aA1 GLU 166 HA -0.05 0.14 0.85 -0.75 4.29 4.48 1z3aA1 GLU 166 HB2 -0.10 0.04 -0.00 -0.04 2.09 1.98 1z3aA1 GLU 166 HB3 -0.11 0.38 0.17 -0.04 1.99 2.39 1z3aA1 GLU 166 HG2 -0.06 -0.07 -0.25 -0.04 2.34 1.91 1z3aA1 GLU 166 HG3 -0.05 -0.05 0.08 -0.04 2.34 2.27 1z3aA1 ILE 167 H -0.05 0.10 0.03 -0.55 8.25 7.78 1z3aA1 ILE 167 HA -0.03 0.04 0.50 -0.75 4.18 3.94 1z3aA1 ILE 167 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 1z3aA1 ILE 167 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.38 1z3aA1 ILE 167 HG13 -0.01 0.01 0.01 -0.04 1.21 1.17 1z3aA1 ILE 167 HG23 -0.02 -0.01 0.26 -0.04 0.93 1.12 1z3aA1 ILE 167 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.86 1z3aA1 LYS 168 H -0.02 0.45 0.24 -0.55 8.42 8.54 1z3aA1 LYS 168 HA -0.01 0.10 0.18 -0.75 4.32 3.83 1z3aA1 LYS 168 HB2 -0.01 0.13 0.08 -0.04 1.87 2.03 1z3aA1 LYS 168 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 1z3aA1 LYS 168 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1z3aA1 LYS 168 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1z3aA1 LYS 168 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 1z3aA1 LYS 168 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.66 1z3aA1 LYS 168 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1z3aA1 LYS 168 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94