============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 12 1.000 56.294 39.609 -2.290 -99.200 -91.000 TRP 35 1.040 61.213 41.120 3.416 -99.200 -91.000 TRP6 35 1.020 61.124 40.724 1.078 -99.200 -91.000 PHE 40 1.000 62.794 24.068 -2.267 -99.200 -91.000 PHE 47 1.000 75.179 22.445 2.672 -99.200 -91.000 PHE 52 1.000 69.238 23.798 4.268 -99.200 -91.000 PHE 58 1.000 65.583 43.459 3.957 -99.200 -91.000 TYR 62 0.840 67.187 46.880 1.455 -99.200 -91.000 PHE 71 1.000 71.210 29.289 6.214 -99.200 -91.000 PHE 76 1.000 79.008 20.866 10.687 -99.200 -91.000 HIS 77 0.900 78.389 27.206 4.565 -99.200 -91.000 TYR 81 0.840 79.625 34.308 13.077 -99.200 -91.000 TRP 95 1.040 74.815 46.959 1.005 -99.200 -91.000 TRP6 95 1.020 73.081 45.513 0.311 -99.200 -91.000 TYR 99 0.840 75.315 42.830 -4.729 -99.200 -91.000 TYR 129 0.840 84.399 22.593 1.881 -99.200 -91.000 TYR 136 0.840 81.015 20.460 5.183 -99.200 -91.000 TRP 148 1.040 63.688 17.393 4.516 -99.200 -91.000 TRP6 148 1.020 64.391 15.138 4.680 -99.200 -91.000 PHE 151 1.000 57.300 24.721 2.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z3dA1 THR 2 HA 0.01 -0.01 0.11 -0.75 4.39 3.75 1z3dA1 THR 2 HB 0.01 0.00 0.09 -0.04 4.32 4.38 1z3dA1 THR 2 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 1z3dA1 THR 3 H 0.02 0.17 0.11 -0.55 8.28 8.03 1z3dA1 THR 3 HA 0.02 0.16 0.49 -0.75 4.39 4.30 1z3dA1 THR 3 HB 0.03 0.05 0.17 -0.04 4.32 4.53 1z3dA1 THR 3 HG23 0.02 0.04 0.09 -0.04 1.22 1.33 1z3dA1 PRO 4 HA 0.03 0.07 0.43 -0.51 4.44 4.46 1z3dA1 PRO 4 HB2 0.02 0.11 0.05 -0.04 2.28 2.42 1z3dA1 PRO 4 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 1z3dA1 PRO 4 HG2 0.03 0.05 0.17 -0.04 2.03 2.25 1z3dA1 PRO 4 HG3 0.02 0.07 0.13 -0.04 2.03 2.21 1z3dA1 PRO 4 HD2 0.03 0.06 0.30 -0.04 3.68 4.02 1z3dA1 PRO 4 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 1z3dA1 SER 5 H 0.06 0.11 -0.16 -0.55 8.46 7.92 1z3dA1 SER 5 HA 0.13 0.21 0.37 -0.75 4.49 4.45 1z3dA1 SER 5 HB2 0.11 0.34 0.14 -0.04 3.95 4.50 1z3dA1 SER 5 HB3 0.09 -0.16 0.11 -0.04 3.93 3.93 1z3dA1 ARG 6 H 0.06 0.13 -0.18 -0.55 8.46 7.92 1z3dA1 ARG 6 HA 0.06 0.05 0.38 -0.75 4.34 4.07 1z3dA1 ARG 6 HB2 0.04 0.13 0.07 -0.04 1.90 2.10 1z3dA1 ARG 6 HB3 0.03 0.02 -0.01 -0.04 1.80 1.80 1z3dA1 ARG 6 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.62 1z3dA1 ARG 6 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 1z3dA1 ARG 6 HD2 0.03 -0.09 0.10 -0.04 3.22 3.21 1z3dA1 ARG 6 HD3 0.02 0.07 0.04 -0.04 3.22 3.31 1z3dA1 ARG 7 H 0.05 0.43 -0.32 -0.55 8.46 8.07 1z3dA1 ARG 7 HA 0.05 0.04 0.41 -0.75 4.34 4.08 1z3dA1 ARG 7 HB2 0.04 0.11 0.08 -0.04 1.90 2.08 1z3dA1 ARG 7 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 1z3dA1 ARG 7 HG2 0.03 -0.06 -0.10 -0.04 1.67 1.50 1z3dA1 ARG 7 HG3 0.03 0.26 -0.31 -0.04 1.67 1.61 1z3dA1 ARG 7 HD2 0.02 0.11 -0.08 -0.04 3.22 3.23 1z3dA1 ARG 7 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.05 1z3dA1 ARG 8 H 0.07 0.52 -0.15 -0.55 8.46 8.35 1z3dA1 ARG 8 HA 0.06 0.03 0.50 -0.75 4.34 4.18 1z3dA1 ARG 8 HB2 0.01 0.01 0.11 -0.04 1.90 1.99 1z3dA1 ARG 8 HB3 0.09 0.17 0.16 -0.04 1.80 2.18 1z3dA1 ARG 8 HG2 -0.16 0.05 -0.04 -0.04 1.67 1.48 1z3dA1 ARG 8 HG3 0.26 -0.02 -0.29 -0.04 1.67 1.57 1z3dA1 ARG 8 HD2 0.11 -0.13 -0.08 -0.04 3.22 3.08 1z3dA1 ARG 8 HD3 0.05 -0.05 0.10 -0.04 3.22 3.28 1z3dA1 LEU 9 H 0.12 0.54 -0.15 -0.55 8.37 8.34 1z3dA1 LEU 9 HA 0.10 -0.03 0.39 -0.75 4.35 4.06 1z3dA1 LEU 9 HB2 0.08 0.06 0.11 -0.04 1.64 1.85 1z3dA1 LEU 9 HB3 0.27 0.01 -0.01 -0.04 1.64 1.87 1z3dA1 LEU 9 HG -0.12 0.04 0.00 -0.04 1.64 1.52 1z3dA1 LEU 9 HD13 -0.22 0.02 -0.18 -0.04 0.93 0.51 1z3dA1 LEU 9 HD23 -1.57 -0.01 -0.02 -0.04 0.89 -0.76 1z3dA1 MET 10 H 0.11 0.39 -0.45 -0.55 8.47 7.98 1z3dA1 MET 10 HA 0.14 0.04 0.48 -0.75 4.52 4.42 1z3dA1 MET 10 HB2 0.07 0.17 0.17 -0.04 2.15 2.52 1z3dA1 MET 10 HB3 0.07 -0.05 0.03 -0.04 2.03 2.03 1z3dA1 MET 10 HG2 0.01 -0.05 0.04 -0.04 2.63 2.58 1z3dA1 MET 10 HG3 0.04 0.23 0.08 -0.04 2.56 2.87 1z3dA1 MET 10 HE3 0.01 -0.02 -0.18 -0.04 2.10 1.87 1z3dA1 ARG 11 H 0.11 0.42 -0.16 -0.55 8.46 8.27 1z3dA1 ARG 11 HA 0.09 0.01 0.50 -0.75 4.34 4.19 1z3dA1 ARG 11 HB2 0.08 0.16 0.21 -0.04 1.90 2.31 1z3dA1 ARG 11 HB3 0.06 -0.06 0.06 -0.04 1.80 1.82 1z3dA1 ARG 11 HG2 0.05 -0.06 0.06 -0.04 1.67 1.68 1z3dA1 ARG 11 HG3 0.06 0.21 0.13 -0.04 1.67 2.03 1z3dA1 ARG 11 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 1z3dA1 ARG 11 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 1z3dA1 ASP 12 H 0.18 0.58 -0.15 -0.55 8.40 8.45 1z3dA1 ASP 12 HA 0.13 -0.02 0.41 -0.75 4.63 4.39 1z3dA1 ASP 12 HB2 0.20 0.21 0.20 -0.04 2.71 3.27 1z3dA1 ASP 12 HB3 0.10 -0.13 0.02 -0.04 2.70 2.65 1z3dA1 PHE 13 H 0.45 0.46 -0.27 -0.55 8.34 8.44 1z3dA1 PHE 13 HA 0.32 0.04 0.46 -0.75 4.62 4.69 1z3dA1 PHE 13 HB2 0.06 0.05 0.17 -0.04 3.15 3.38 1z3dA1 PHE 13 HB3 0.04 0.11 0.18 -0.04 3.06 3.34 1z3dA1 PHE 13 HD2 -0.16 -0.00 0.01 -0.04 7.28 7.09 1z3dA1 PHE 13 HE2 -0.11 0.06 0.09 -0.04 7.38 7.39 1z3dA1 PHE 13 HZ -0.08 -0.01 0.02 -0.04 7.32 7.20 1z3dA1 LYS 14 H 0.20 0.51 -0.06 -0.55 8.42 8.51 1z3dA1 LYS 14 HA -0.02 0.02 0.40 -0.75 4.32 3.97 1z3dA1 LYS 14 HB2 0.10 0.08 0.18 -0.04 1.87 2.19 1z3dA1 LYS 14 HB3 0.06 0.08 0.19 -0.04 1.79 2.07 1z3dA1 LYS 14 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 1z3dA1 LYS 14 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 1z3dA1 LYS 14 HD2 0.04 -0.01 0.01 -0.04 1.69 1.70 1z3dA1 LYS 14 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1z3dA1 LYS 14 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1z3dA1 LYS 14 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1z3dA1 LYS 15 H 0.06 0.58 -0.15 -0.55 8.42 8.35 1z3dA1 LYS 15 HA -0.00 0.01 0.44 -0.75 4.32 4.02 1z3dA1 LYS 15 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 1z3dA1 LYS 15 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 1z3dA1 LYS 15 HG2 0.03 -0.06 0.03 -0.04 1.46 1.41 1z3dA1 LYS 15 HG3 0.05 0.35 0.10 -0.04 1.46 1.93 1z3dA1 LYS 15 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1z3dA1 LYS 15 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1z3dA1 LYS 15 HE2 0.06 0.01 -0.15 -0.04 2.99 2.87 1z3dA1 LYS 15 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 1z3dA1 LEU 16 H 0.02 0.45 -0.18 -0.55 8.37 8.11 1z3dA1 LEU 16 HA -0.00 0.03 0.34 -0.75 4.35 3.96 1z3dA1 LEU 16 HB2 0.11 -0.12 0.11 -0.04 1.64 1.70 1z3dA1 LEU 16 HB3 -0.01 0.12 0.17 -0.04 1.64 1.88 1z3dA1 LEU 16 HG -0.01 0.06 -0.11 -0.04 1.64 1.54 1z3dA1 LEU 16 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1z3dA1 LEU 16 HD23 0.28 -0.02 -0.06 -0.04 0.89 1.05 1z3dA1 GLN 17 H -0.25 0.43 -0.28 -0.55 8.47 7.83 1z3dA1 GLN 17 HA -0.18 0.09 0.62 -0.75 4.36 4.14 1z3dA1 GLN 17 HB2 -0.27 0.06 0.14 -0.04 2.15 2.03 1z3dA1 GLN 17 HB3 -0.20 -0.07 0.02 -0.04 2.02 1.73 1z3dA1 GLN 17 HG2 -1.35 0.27 0.08 -0.04 2.40 1.35 1z3dA1 GLN 17 HG3 -0.86 -0.10 0.01 -0.04 2.39 1.40 1z3dA1 GLN 17 HE21 -0.13 -0.08 0.02 -0.04 6.97 6.74 1z3dA1 GLN 17 HE22 -0.67 0.02 -0.00 -0.04 7.69 6.99 1z3dA1 GLU 18 H -0.08 0.46 0.01 -0.55 8.60 8.44 1z3dA1 GLU 18 HA -0.04 -0.02 0.42 -0.75 4.29 3.90 1z3dA1 GLU 18 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1z3dA1 GLU 18 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.89 1z3dA1 GLU 18 HG2 -0.02 -0.09 0.06 -0.04 2.34 2.25 1z3dA1 GLU 18 HG3 -0.03 0.50 0.18 -0.04 2.34 2.94 1z3dA1 ASP 19 H -0.03 0.38 -0.33 -0.55 8.40 7.86 1z3dA1 ASP 19 HA -0.02 0.15 0.71 -0.75 4.63 4.72 1z3dA1 ASP 19 HB2 -0.01 -0.04 -0.19 -0.04 2.71 2.43 1z3dA1 ASP 19 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.77 1z3dA1 PRO 20 HA -0.02 0.06 0.72 -0.51 4.44 4.69 1z3dA1 PRO 20 HB2 -0.04 0.15 0.13 -0.04 2.28 2.48 1z3dA1 PRO 20 HB3 -0.05 0.23 0.25 -0.04 2.02 2.41 1z3dA1 PRO 20 HG2 -0.03 -0.09 0.12 -0.04 2.03 1.99 1z3dA1 PRO 20 HG3 -0.04 -0.03 0.10 -0.04 2.03 2.03 1z3dA1 PRO 20 HD2 -0.02 0.02 0.03 -0.04 3.68 3.67 1z3dA1 PRO 20 HD3 -0.04 0.34 -0.27 -0.04 3.65 3.63 1z3dA1 PRO 21 HA -0.00 -0.02 0.43 -0.51 4.44 4.34 1z3dA1 PRO 21 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1z3dA1 PRO 21 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 1z3dA1 PRO 21 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 1z3dA1 PRO 21 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1z3dA1 PRO 21 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 1z3dA1 PRO 21 HD3 -0.00 0.21 0.33 -0.04 3.65 4.15 1z3dA1 ALA 22 H 0.01 0.03 0.16 -0.55 8.40 8.05 1z3dA1 ALA 22 HA -0.01 0.07 0.46 -0.75 4.34 4.11 1z3dA1 ALA 22 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1z3dA1 GLY 23 H -0.05 0.12 0.17 -0.55 8.43 8.12 1z3dA1 GLY 23 HA2 -0.39 -0.00 0.32 -0.51 4.01 3.42 1z3dA1 GLY 23 HA3 0.05 0.05 0.40 -0.51 4.01 4.00 1z3dA1 VAL 24 H -0.14 0.35 -0.28 -0.55 8.24 7.62 1z3dA1 VAL 24 HA -0.10 0.32 1.02 -0.75 4.13 4.61 1z3dA1 VAL 24 HB -0.03 0.08 -0.11 -0.04 2.12 2.02 1z3dA1 VAL 24 HG13 0.00 -0.04 -0.19 -0.04 0.97 0.70 1z3dA1 VAL 24 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 1z3dA1 SER 25 H -0.05 0.56 0.34 -0.55 8.46 8.75 1z3dA1 SER 25 HA 0.00 0.17 0.64 -0.75 4.49 4.56 1z3dA1 SER 25 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 1z3dA1 SER 25 HB3 -0.10 0.06 -0.22 -0.04 3.93 3.63 1z3dA1 GLY 26 H 0.13 0.31 0.19 -0.55 8.43 8.51 1z3dA1 GLY 26 HA2 0.19 0.12 0.62 -0.51 4.01 4.43 1z3dA1 GLY 26 HA3 0.31 -0.01 0.42 -0.51 4.01 4.23 1z3dA1 ALA 27 H 0.17 0.62 0.37 -0.55 8.40 9.02 1z3dA1 ALA 27 HA -0.43 0.12 0.69 -0.75 4.34 3.97 1z3dA1 ALA 27 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 1z3dA1 PRO 28 HA -0.80 0.07 0.61 -0.51 4.44 3.81 1z3dA1 PRO 28 HB2 -0.51 0.06 0.00 -0.04 2.28 1.79 1z3dA1 PRO 28 HB3 -1.43 0.07 0.13 -0.04 2.02 0.75 1z3dA1 PRO 28 HG2 -0.74 0.02 0.04 -0.04 2.03 1.31 1z3dA1 PRO 28 HG3 -0.88 0.01 0.06 -0.04 2.03 1.18 1z3dA1 PRO 28 HD2 -1.36 0.10 0.25 -0.04 3.68 2.63 1z3dA1 PRO 28 HD3 -2.43 0.12 0.16 -0.04 3.65 1.46 1z3dA1 THR 29 H -0.09 0.85 0.51 -0.55 8.28 9.01 1z3dA1 THR 29 HA -0.09 0.03 0.46 -0.75 4.39 4.04 1z3dA1 THR 29 HB -0.02 -0.13 0.10 -0.04 4.32 4.23 1z3dA1 THR 29 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1z3dA1 GLU 30 H -0.08 0.13 0.16 -0.55 8.60 8.27 1z3dA1 GLU 30 HA -0.13 0.16 0.32 -0.75 4.29 3.88 1z3dA1 GLU 30 HB2 -0.08 0.03 0.14 -0.04 2.09 2.14 1z3dA1 GLU 30 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.90 1z3dA1 GLU 30 HG2 -0.06 -0.01 0.07 -0.04 2.34 2.30 1z3dA1 GLU 30 HG3 -0.09 0.03 0.08 -0.04 2.34 2.32 1z3dA1 ASP 31 H -0.05 0.01 -0.44 -0.55 8.40 7.38 1z3dA1 ASP 31 HA -0.03 0.25 0.93 -0.75 4.63 5.01 1z3dA1 ASP 31 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 1z3dA1 ASP 31 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 1z3dA1 ASN 32 H -0.04 0.38 -0.25 -0.55 8.53 8.07 1z3dA1 ASN 32 HA -0.00 0.07 0.65 -0.75 4.76 4.72 1z3dA1 ASN 32 HB2 0.01 0.12 -0.27 -0.04 2.88 2.70 1z3dA1 ASN 32 HB3 0.03 0.00 0.09 -0.04 2.79 2.87 1z3dA1 ASN 32 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 1z3dA1 ASN 32 HD22 0.04 0.04 -0.04 -0.04 7.74 7.74 1z3dA1 ILE 33 H -0.01 0.17 0.07 -0.55 8.25 7.94 1z3dA1 ILE 33 HA -0.11 0.16 0.39 -0.75 4.18 3.86 1z3dA1 ILE 33 HB -0.04 0.03 0.09 -0.04 1.89 1.93 1z3dA1 ILE 33 HG12 0.15 -0.02 -0.02 -0.04 1.49 1.56 1z3dA1 ILE 33 HG13 -0.15 0.05 0.05 -0.04 1.21 1.11 1z3dA1 ILE 33 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.81 1z3dA1 ILE 33 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 1z3dA1 LEU 34 H 0.09 0.00 -0.34 -0.55 8.37 7.58 1z3dA1 LEU 34 HA 0.20 0.08 0.42 -0.75 4.35 4.29 1z3dA1 LEU 34 HB2 0.09 -0.02 -0.01 -0.04 1.64 1.67 1z3dA1 LEU 34 HB3 0.13 0.27 0.10 -0.04 1.64 2.09 1z3dA1 LEU 34 HG 0.07 -0.08 -0.03 -0.04 1.64 1.56 1z3dA1 LEU 34 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 1z3dA1 LEU 34 HD23 0.09 0.01 -0.25 -0.04 0.89 0.69 1z3dA1 THR 35 H 0.20 0.49 -0.35 -0.55 8.28 8.07 1z3dA1 THR 35 HA 0.22 0.25 1.12 -0.75 4.39 5.23 1z3dA1 THR 35 HB 0.09 -0.03 0.20 -0.04 4.32 4.54 1z3dA1 THR 35 HG23 0.07 0.01 -0.04 -0.04 1.22 1.21 1z3dA1 TRP 36 H 0.39 0.61 0.35 -0.55 7.97 8.77 1z3dA1 TRP 36 HA 0.04 0.11 1.11 -0.75 4.62 5.12 1z3dA1 TRP 36 HB2 0.16 -0.03 -0.03 -0.04 3.23 3.29 1z3dA1 TRP 36 HB3 0.09 0.01 -0.09 -0.04 3.23 3.20 1z3dA1 TRP 36 HD1 0.11 -0.12 -0.60 -0.04 7.22 6.56 1z3dA1 TRP 36 HE1 -0.23 0.16 0.05 -0.04 10.20 10.14 1z3dA1 TRP 36 HE3 0.13 0.00 -0.32 -0.04 7.59 7.37 1z3dA1 TRP 36 HZ2 -0.09 0.09 0.03 -0.04 7.44 7.43 1z3dA1 TRP 36 HZ3 0.21 0.06 -0.20 -0.04 7.13 7.16 1z3dA1 TRP 36 HH2 0.21 -0.05 -0.16 -0.04 7.19 7.14 1z3dA1 GLU 37 H 0.26 0.57 0.33 -0.55 8.60 9.21 1z3dA1 GLU 37 HA 0.14 0.30 0.99 -0.75 4.29 4.96 1z3dA1 GLU 37 HB2 0.09 -0.06 -0.08 -0.04 2.09 2.00 1z3dA1 GLU 37 HB3 0.10 -0.03 0.08 -0.04 1.99 2.10 1z3dA1 GLU 37 HG2 0.12 0.04 0.07 -0.04 2.34 2.52 1z3dA1 GLU 37 HG3 0.09 0.06 0.15 -0.04 2.34 2.60 1z3dA1 ALA 38 H 0.12 0.59 0.37 -0.55 8.40 8.93 1z3dA1 ALA 38 HA 0.15 0.14 0.95 -0.75 4.34 4.83 1z3dA1 ALA 38 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 1z3dA1 ILE 39 H 0.06 0.73 0.36 -0.55 8.25 8.85 1z3dA1 ILE 39 HA 0.13 0.43 0.99 -0.75 4.18 4.98 1z3dA1 ILE 39 HB -0.07 -0.06 -0.00 -0.04 1.89 1.71 1z3dA1 ILE 39 HG12 0.17 0.05 -0.17 -0.04 1.49 1.51 1z3dA1 ILE 39 HG13 0.14 -0.13 -0.59 -0.04 1.21 0.59 1z3dA1 ILE 39 HG23 -0.00 0.00 -0.29 -0.04 0.93 0.60 1z3dA1 ILE 39 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 1z3dA1 ILE 40 H 0.23 0.53 0.22 -0.55 8.25 8.68 1z3dA1 ILE 40 HA 0.05 0.34 1.05 -0.75 4.18 4.87 1z3dA1 ILE 40 HB 0.35 -0.08 0.04 -0.04 1.89 2.16 1z3dA1 ILE 40 HG12 0.08 -0.10 -0.32 -0.04 1.49 1.11 1z3dA1 ILE 40 HG13 0.05 -0.03 -0.17 -0.04 1.21 1.02 1z3dA1 ILE 40 HG23 0.16 0.03 -0.19 -0.04 0.93 0.89 1z3dA1 ILE 40 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 1z3dA1 PHE 41 H 0.12 0.66 0.29 -0.55 8.34 8.87 1z3dA1 PHE 41 HA 0.05 0.36 0.84 -0.75 4.62 5.12 1z3dA1 PHE 41 HB2 0.04 -0.08 0.19 -0.04 3.15 3.25 1z3dA1 PHE 41 HB3 0.05 0.04 0.01 -0.04 3.06 3.11 1z3dA1 PHE 41 HD2 -0.02 0.00 -0.08 -0.04 7.28 7.14 1z3dA1 PHE 41 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.07 1z3dA1 PHE 41 HZ -0.23 -0.02 -0.06 -0.04 7.32 6.97 1z3dA1 GLY 42 H 0.22 0.40 0.26 -0.55 8.43 8.77 1z3dA1 GLY 42 HA2 0.38 0.03 0.33 -0.51 4.01 4.25 1z3dA1 GLY 42 HA3 0.37 0.34 0.19 -0.51 4.01 4.40 1z3dA1 PRO 43 HA 0.13 -0.01 0.41 -0.51 4.44 4.45 1z3dA1 PRO 43 HB2 0.10 -0.07 -0.04 -0.04 2.28 2.23 1z3dA1 PRO 43 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 1z3dA1 PRO 43 HG2 0.17 -0.08 0.02 -0.04 2.03 2.10 1z3dA1 PRO 43 HG3 0.05 0.09 0.09 -0.04 2.03 2.21 1z3dA1 PRO 43 HD2 0.17 0.02 0.16 -0.04 3.68 4.00 1z3dA1 PRO 43 HD3 0.11 0.24 0.19 -0.04 3.65 4.15 1z3dA1 GLN 44 H 0.10 0.08 0.14 -0.55 8.47 8.24 1z3dA1 GLN 44 HA 0.09 0.09 0.39 -0.75 4.36 4.18 1z3dA1 GLN 44 HB2 0.07 -0.06 0.13 -0.04 2.15 2.25 1z3dA1 GLN 44 HB3 0.06 0.03 -0.03 -0.04 2.02 2.03 1z3dA1 GLN 44 HG2 0.08 0.02 0.10 -0.04 2.40 2.57 1z3dA1 GLN 44 HG3 0.06 -0.02 0.05 -0.04 2.39 2.44 1z3dA1 GLN 44 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 1z3dA1 GLN 44 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1z3dA1 GLU 45 H 0.08 0.06 -0.08 -0.55 8.60 8.11 1z3dA1 GLU 45 HA 0.07 0.25 0.93 -0.75 4.29 4.78 1z3dA1 GLU 45 HB2 0.06 -0.03 0.12 -0.04 2.09 2.21 1z3dA1 GLU 45 HB3 0.05 0.01 0.21 -0.04 1.99 2.22 1z3dA1 GLU 45 HG2 0.05 -0.08 -0.09 -0.04 2.34 2.18 1z3dA1 GLU 45 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1z3dA1 THR 46 H 0.12 0.46 -0.27 -0.55 8.28 8.04 1z3dA1 THR 46 HA 0.13 0.20 0.94 -0.75 4.39 4.91 1z3dA1 THR 46 HB 0.26 0.02 0.11 -0.04 4.32 4.67 1z3dA1 THR 46 HG23 0.13 -0.03 -0.24 -0.04 1.22 1.04 1z3dA1 PRO 47 HA 0.01 0.09 0.46 -0.51 4.44 4.49 1z3dA1 PRO 47 HB2 -0.19 -0.00 0.07 -0.04 2.28 2.11 1z3dA1 PRO 47 HB3 0.03 -0.03 0.15 -0.04 2.02 2.14 1z3dA1 PRO 47 HG2 0.17 0.06 0.02 -0.04 2.03 2.25 1z3dA1 PRO 47 HG3 0.27 0.02 0.08 -0.04 2.03 2.36 1z3dA1 PRO 47 HD2 0.28 0.08 0.23 -0.04 3.68 4.24 1z3dA1 PRO 47 HD3 0.16 0.11 0.21 -0.04 3.65 4.09 1z3dA1 PHE 48 H 0.38 -0.06 -0.50 -0.55 8.34 7.60 1z3dA1 PHE 48 HA 0.14 0.08 0.59 -0.75 4.62 4.67 1z3dA1 PHE 48 HB2 0.14 -0.01 -0.03 -0.04 3.15 3.21 1z3dA1 PHE 48 HB3 0.28 -0.09 0.10 -0.04 3.06 3.31 1z3dA1 PHE 48 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.12 1z3dA1 PHE 48 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1z3dA1 PHE 48 HZ 0.10 0.00 0.10 -0.04 7.32 7.47 1z3dA1 GLU 49 HA 0.15 0.08 0.18 -0.75 4.29 3.94 1z3dA1 GLU 49 HB2 0.10 0.17 0.13 -0.04 2.09 2.45 1z3dA1 GLU 49 HB3 0.08 -0.07 0.02 -0.04 1.99 1.98 1z3dA1 GLU 49 HG2 0.07 -0.08 -0.14 -0.04 2.34 2.15 1z3dA1 GLU 49 HG3 0.08 0.07 0.11 -0.04 2.34 2.55 1z3dA1 ASP 50 H 0.07 0.15 0.16 -0.55 8.40 8.23 1z3dA1 ASP 50 HA -0.00 -0.05 0.33 -0.75 4.63 4.15 1z3dA1 ASP 50 HB2 0.20 0.42 0.18 -0.04 2.71 3.47 1z3dA1 ASP 50 HB3 0.36 -0.08 0.17 -0.04 2.70 3.11 1z3dA1 GLY 51 H 0.12 0.39 -0.05 -0.55 8.43 8.34 1z3dA1 GLY 51 HA2 -0.32 0.13 0.61 -0.51 4.01 3.91 1z3dA1 GLY 51 HA3 -0.39 0.07 0.37 -0.51 4.01 3.54 1z3dA1 THR 52 H -0.47 0.22 0.08 -0.55 8.28 7.55 1z3dA1 THR 52 HA 0.08 0.15 0.78 -0.75 4.39 4.65 1z3dA1 THR 52 HB 0.15 0.05 0.09 -0.04 4.32 4.56 1z3dA1 THR 52 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 1z3dA1 PHE 53 H 0.06 0.60 0.04 -0.55 8.34 8.49 1z3dA1 PHE 53 HA 0.17 0.05 0.79 -0.75 4.62 4.88 1z3dA1 PHE 53 HB2 0.29 0.03 0.11 -0.04 3.15 3.55 1z3dA1 PHE 53 HB3 0.37 0.01 -0.03 -0.04 3.06 3.36 1z3dA1 PHE 53 HD2 0.09 0.09 -0.09 -0.04 7.28 7.34 1z3dA1 PHE 53 HE2 0.09 0.08 -0.07 -0.04 7.38 7.45 1z3dA1 PHE 53 HZ 0.15 0.06 -0.03 -0.04 7.32 7.46 1z3dA1 LYS 54 H 0.30 0.10 0.34 -0.55 8.42 8.60 1z3dA1 LYS 54 HA 0.20 0.34 0.86 -0.75 4.32 4.96 1z3dA1 LYS 54 HB2 0.20 0.03 0.21 -0.04 1.87 2.26 1z3dA1 LYS 54 HB3 0.17 -0.13 0.11 -0.04 1.79 1.90 1z3dA1 LYS 54 HG2 0.15 0.05 0.07 -0.04 1.46 1.69 1z3dA1 LYS 54 HG3 0.21 0.02 -0.01 -0.04 1.46 1.64 1z3dA1 LYS 54 HD2 0.15 -0.01 -0.06 -0.04 1.69 1.72 1z3dA1 LYS 54 HD3 0.12 -0.03 -0.04 -0.04 1.68 1.68 1z3dA1 LYS 54 HE2 0.11 -0.03 -0.05 -0.04 2.99 2.99 1z3dA1 LYS 54 HE3 0.16 0.00 -0.13 -0.04 2.99 2.99 1z3dA1 LEU 55 H 0.11 0.70 0.44 -0.55 8.37 9.08 1z3dA1 LEU 55 HA 0.01 0.15 1.14 -0.75 4.35 4.90 1z3dA1 LEU 55 HB2 -0.03 -0.09 -0.10 -0.04 1.64 1.38 1z3dA1 LEU 55 HB3 -0.18 0.07 -0.08 -0.04 1.64 1.41 1z3dA1 LEU 55 HG -0.69 0.02 -0.22 -0.04 1.64 0.70 1z3dA1 LEU 55 HD13 0.15 -0.04 -0.48 -0.04 0.93 0.51 1z3dA1 LEU 55 HD23 -0.36 -0.01 -0.22 -0.04 0.89 0.26 1z3dA1 SER 56 H -0.05 0.84 0.37 -0.55 8.46 9.06 1z3dA1 SER 56 HA 0.05 0.25 0.98 -0.75 4.49 5.02 1z3dA1 SER 56 HB2 0.03 0.00 -0.01 -0.04 3.95 3.93 1z3dA1 SER 56 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 1z3dA1 LEU 57 H 0.05 0.46 0.13 -0.55 8.37 8.46 1z3dA1 LEU 57 HA -0.25 0.30 0.98 -0.75 4.35 4.62 1z3dA1 LEU 57 HB2 -0.04 -0.09 -0.00 -0.04 1.64 1.47 1z3dA1 LEU 57 HB3 -0.57 0.03 -0.12 -0.04 1.64 0.93 1z3dA1 LEU 57 HG -0.18 0.08 -0.26 -0.04 1.64 1.24 1z3dA1 LEU 57 HD13 0.06 -0.03 -0.49 -0.04 0.93 0.42 1z3dA1 LEU 57 HD23 -0.16 -0.00 -0.18 -0.04 0.89 0.50 1z3dA1 GLU 58 H -0.33 0.68 0.27 -0.55 8.60 8.67 1z3dA1 GLU 58 HA -0.08 0.28 1.25 -0.75 4.29 4.98 1z3dA1 GLU 58 HB2 -0.16 -0.03 0.20 -0.04 2.09 2.06 1z3dA1 GLU 58 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 1z3dA1 GLU 58 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1z3dA1 GLU 58 HG3 -0.05 -0.05 -0.27 -0.04 2.34 1.94 1z3dA1 PHE 59 H 0.10 0.92 0.43 -0.55 8.34 9.25 1z3dA1 PHE 59 HA -0.22 0.12 0.87 -0.75 4.62 4.65 1z3dA1 PHE 59 HB2 -0.15 -0.02 0.14 -0.04 3.15 3.09 1z3dA1 PHE 59 HB3 -0.27 0.02 0.08 -0.04 3.06 2.85 1z3dA1 PHE 59 HD2 -0.84 0.12 -0.06 -0.04 7.28 6.46 1z3dA1 PHE 59 HE2 -1.05 -0.00 -0.13 -0.04 7.38 6.16 1z3dA1 PHE 59 HZ -0.81 -0.06 -0.13 -0.04 7.32 6.28 1z3dA1 THR 60 H 0.08 0.17 0.16 -0.55 8.28 8.14 1z3dA1 THR 60 HA 0.04 0.24 0.85 -0.75 4.39 4.77 1z3dA1 THR 60 HB 0.02 -0.06 0.19 -0.04 4.32 4.42 1z3dA1 THR 60 HG23 -0.03 0.06 -0.08 -0.04 1.22 1.12 1z3dA1 GLU 61 H 0.05 0.20 0.16 -0.55 8.60 8.47 1z3dA1 GLU 61 HA 0.09 0.11 0.58 -0.75 4.29 4.31 1z3dA1 GLU 61 HB2 0.04 0.02 0.11 -0.04 2.09 2.22 1z3dA1 GLU 61 HB3 0.05 0.01 0.16 -0.04 1.99 2.17 1z3dA1 GLU 61 HG2 0.04 -0.01 0.04 -0.04 2.34 2.37 1z3dA1 GLU 61 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1z3dA1 GLU 62 H 0.07 -0.01 -0.33 -0.55 8.60 7.78 1z3dA1 GLU 62 HA 0.06 0.17 0.59 -0.75 4.29 4.35 1z3dA1 GLU 62 HB2 0.04 0.03 -0.01 -0.04 2.09 2.11 1z3dA1 GLU 62 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 1z3dA1 GLU 62 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1z3dA1 GLU 62 HG3 0.03 -0.13 -0.06 -0.04 2.34 2.14 1z3dA1 TYR 63 H 0.22 0.18 -0.40 -0.55 8.29 7.74 1z3dA1 TYR 63 HA 0.11 0.17 0.41 -0.75 4.56 4.49 1z3dA1 TYR 63 HB2 0.16 -0.07 0.12 -0.04 3.06 3.24 1z3dA1 TYR 63 HB3 0.08 -0.02 0.05 -0.04 2.98 3.05 1z3dA1 TYR 63 HD2 0.02 0.14 -0.05 -0.04 7.15 7.23 1z3dA1 TYR 63 HE2 0.13 -0.02 -0.10 -0.04 6.85 6.83 1z3dA1 PRO 64 HA -0.80 0.08 0.28 -0.51 4.44 3.49 1z3dA1 PRO 64 HB2 -0.18 0.14 0.15 -0.04 2.28 2.34 1z3dA1 PRO 64 HB3 -0.82 -0.02 0.08 -0.04 2.02 1.23 1z3dA1 PRO 64 HG2 -0.09 0.01 -0.01 -0.04 2.03 1.90 1z3dA1 PRO 64 HG3 -0.15 0.02 0.07 -0.04 2.03 1.93 1z3dA1 PRO 64 HD2 -0.05 0.08 0.33 -0.04 3.68 4.00 1z3dA1 PRO 64 HD3 -0.13 0.05 0.05 -0.04 3.65 3.58 1z3dA1 ASN 65 H 0.06 0.34 0.04 -0.55 8.53 8.43 1z3dA1 ASN 65 HA 0.19 0.02 0.44 -0.75 4.76 4.66 1z3dA1 ASN 65 HB2 0.08 0.16 0.15 -0.04 2.88 3.23 1z3dA1 ASN 65 HB3 0.09 -0.05 0.04 -0.04 2.79 2.82 1z3dA1 ASN 65 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.94 1z3dA1 ASN 65 HD22 0.04 0.12 0.01 -0.04 7.74 7.87 1z3dA1 LYS 66 H 0.10 0.18 -0.32 -0.55 8.42 7.83 1z3dA1 LYS 66 HA -0.09 0.26 0.83 -0.75 4.32 4.56 1z3dA1 LYS 66 HB2 0.01 -0.19 -0.09 -0.04 1.87 1.56 1z3dA1 LYS 66 HB3 -0.10 0.11 -0.10 -0.04 1.79 1.66 1z3dA1 LYS 66 HG2 -0.03 0.11 0.01 -0.04 1.46 1.50 1z3dA1 LYS 66 HG3 0.02 -0.03 -0.17 -0.04 1.46 1.24 1z3dA1 LYS 66 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1z3dA1 LYS 66 HD3 -0.00 -0.11 -0.04 -0.04 1.68 1.49 1z3dA1 LYS 66 HE2 -0.03 -0.08 -0.02 -0.04 2.99 2.81 1z3dA1 LYS 66 HE3 -0.07 0.07 -0.05 -0.04 2.99 2.91 1z3dA1 PRO 67 HA -1.29 0.06 0.40 -0.51 4.44 3.10 1z3dA1 PRO 67 HB2 -0.70 0.11 0.12 -0.04 2.28 1.77 1z3dA1 PRO 67 HB3 -1.97 -0.02 0.08 -0.04 2.02 0.07 1z3dA1 PRO 67 HG2 -0.39 -0.03 0.03 -0.04 2.03 1.60 1z3dA1 PRO 67 HG3 -0.35 0.20 0.02 -0.04 2.03 1.86 1z3dA1 PRO 67 HD2 -0.32 -0.01 0.17 -0.04 3.68 3.48 1z3dA1 PRO 67 HD3 -0.82 0.18 0.11 -0.04 3.65 3.08 1z3dA1 PRO 68 HA -0.43 0.17 0.74 -0.51 4.44 4.41 1z3dA1 PRO 68 HB2 -1.10 -0.01 -0.19 -0.04 2.28 0.94 1z3dA1 PRO 68 HB3 -1.67 -0.07 -0.12 -0.04 2.02 0.11 1z3dA1 PRO 68 HG2 -0.52 0.00 -0.16 -0.04 2.03 1.31 1z3dA1 PRO 68 HG3 -0.77 -0.02 -0.11 -0.04 2.03 1.09 1z3dA1 PRO 68 HD2 -0.58 0.08 0.15 -0.04 3.68 3.30 1z3dA1 PRO 68 HD3 -0.28 0.12 0.09 -0.04 3.65 3.53 1z3dA1 THR 69 H -0.33 0.38 0.31 -0.55 8.28 8.09 1z3dA1 THR 69 HA -0.21 0.18 0.84 -0.75 4.39 4.44 1z3dA1 THR 69 HB -0.14 -0.01 0.02 -0.04 4.32 4.15 1z3dA1 THR 69 HG23 -0.15 0.02 -0.03 -0.04 1.22 1.02 1z3dA1 VAL 70 H -0.17 0.23 0.18 -0.55 8.24 7.92 1z3dA1 VAL 70 HA -0.20 0.37 1.16 -0.75 4.13 4.70 1z3dA1 VAL 70 HB -0.20 -0.04 0.07 -0.04 2.12 1.91 1z3dA1 VAL 70 HG13 -0.26 0.02 -0.18 -0.04 0.97 0.51 1z3dA1 VAL 70 HG23 -0.26 0.00 -0.28 -0.04 0.95 0.37 1z3dA1 LYS 71 H -0.13 0.59 0.31 -0.55 8.42 8.63 1z3dA1 LYS 71 HA -0.07 0.24 0.87 -0.75 4.32 4.61 1z3dA1 LYS 71 HB2 -0.03 -0.05 -0.07 -0.04 1.87 1.68 1z3dA1 LYS 71 HB3 0.02 0.20 -0.18 -0.04 1.79 1.79 1z3dA1 LYS 71 HG2 -0.03 -0.10 -0.30 -0.04 1.46 0.99 1z3dA1 LYS 71 HG3 -0.07 -0.10 -0.47 -0.04 1.46 0.78 1z3dA1 LYS 71 HD2 -0.03 -0.01 -0.12 -0.04 1.69 1.50 1z3dA1 LYS 71 HD3 -0.01 0.17 -0.12 -0.04 1.68 1.68 1z3dA1 LYS 71 HE2 -0.05 -0.07 -0.11 -0.04 2.99 2.72 1z3dA1 LYS 71 HE3 -0.07 -0.02 -0.14 -0.04 2.99 2.72 1z3dA1 PHE 72 H 0.14 0.68 0.27 -0.55 8.34 8.87 1z3dA1 PHE 72 HA 0.03 0.04 0.72 -0.75 4.62 4.66 1z3dA1 PHE 72 HB2 -0.00 -0.04 0.14 -0.04 3.15 3.20 1z3dA1 PHE 72 HB3 0.04 0.26 -0.09 -0.04 3.06 3.22 1z3dA1 PHE 72 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.19 1z3dA1 PHE 72 HE2 -0.16 -0.02 -0.14 -0.04 7.38 7.02 1z3dA1 PHE 72 HZ -0.28 0.06 -0.14 -0.04 7.32 6.92 1z3dA1 ILE 73 H 0.22 0.75 0.38 -0.55 8.25 9.06 1z3dA1 ILE 73 HA 0.11 0.09 0.64 -0.75 4.18 4.26 1z3dA1 ILE 73 HB 0.14 -0.06 -0.01 -0.04 1.89 1.92 1z3dA1 ILE 73 HG12 0.07 0.00 -0.12 -0.04 1.49 1.40 1z3dA1 ILE 73 HG13 0.07 -0.02 -0.27 -0.04 1.21 0.95 1z3dA1 ILE 73 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.86 1z3dA1 ILE 73 HD13 0.08 -0.01 -0.20 -0.04 0.88 0.71 1z3dA1 SER 74 H 0.26 0.16 0.26 -0.55 8.46 8.59 1z3dA1 SER 74 HA 0.14 0.03 0.42 -0.75 4.49 4.32 1z3dA1 SER 74 HB2 0.40 0.01 0.11 -0.04 3.95 4.42 1z3dA1 SER 74 HB3 0.24 0.11 0.15 -0.04 3.93 4.38 1z3dA1 LYS 75 H 0.08 0.05 0.12 -0.55 8.42 8.12 1z3dA1 LYS 75 HA 0.06 0.10 0.41 -0.75 4.32 4.14 1z3dA1 LYS 75 HB2 0.03 -0.03 0.07 -0.04 1.87 1.91 1z3dA1 LYS 75 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 1z3dA1 LYS 75 HG2 0.04 0.02 0.06 -0.04 1.46 1.55 1z3dA1 LYS 75 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1z3dA1 LYS 75 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1z3dA1 LYS 75 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1z3dA1 LYS 75 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 1z3dA1 LYS 75 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 1z3dA1 MET 76 H 0.02 0.20 0.15 -0.55 8.47 8.30 1z3dA1 MET 76 HA -0.10 0.19 0.77 -0.75 4.52 4.62 1z3dA1 MET 76 HB2 -0.44 0.13 -0.29 -0.04 2.15 1.51 1z3dA1 MET 76 HB3 -0.11 -0.00 -0.06 -0.04 2.03 1.82 1z3dA1 MET 76 HG2 -0.71 -0.00 -0.15 -0.04 2.63 1.73 1z3dA1 MET 76 HG3 -0.18 -0.11 -0.31 -0.04 2.56 1.92 1z3dA1 MET 76 HE3 -1.69 0.03 -0.08 -0.04 2.10 0.31 1z3dA1 PHE 77 H 0.05 0.30 -0.04 -0.55 8.34 8.10 1z3dA1 PHE 77 HA -0.03 0.10 0.69 -0.75 4.62 4.63 1z3dA1 PHE 77 HB2 -0.10 0.05 -0.14 -0.04 3.15 2.92 1z3dA1 PHE 77 HB3 -0.17 0.04 0.06 -0.04 3.06 2.95 1z3dA1 PHE 77 HD2 -0.24 0.08 -0.06 -0.04 7.28 7.01 1z3dA1 PHE 77 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 1z3dA1 PHE 77 HZ 0.03 -0.01 -0.30 -0.04 7.32 7.00 1z3dA1 HIS 78 H -0.19 0.33 0.03 -0.55 8.41 8.03 1z3dA1 HIS 78 HA -0.02 0.22 0.59 -0.75 4.63 4.66 1z3dA1 HIS 78 HB2 -0.12 0.12 -0.30 -0.04 3.26 2.92 1z3dA1 HIS 78 HB3 -0.15 -0.07 -0.09 -0.04 3.20 2.84 1z3dA1 HIS 78 HD2 -0.30 0.09 0.10 -0.04 6.97 6.82 1z3dA1 HIS 78 HE1 -0.14 -0.08 0.03 -0.04 7.75 7.52 1z3dA1 PRO 79 HA -0.20 0.09 0.52 -0.51 4.44 4.34 1z3dA1 PRO 79 HB2 -0.29 0.07 0.03 -0.04 2.28 2.05 1z3dA1 PRO 79 HB3 -0.20 0.03 0.06 -0.04 2.02 1.87 1z3dA1 PRO 79 HG2 -0.58 0.14 -0.02 -0.04 2.03 1.53 1z3dA1 PRO 79 HG3 -0.23 -0.01 -0.37 -0.04 2.03 1.38 1z3dA1 PRO 79 HD2 -1.34 0.19 0.18 -0.04 3.68 2.67 1z3dA1 PRO 79 HD3 -0.24 0.19 0.12 -0.04 3.65 3.69 1z3dA1 ASN 80 H 0.32 0.19 -0.21 -0.55 8.53 8.29 1z3dA1 ASN 80 HA -0.10 0.04 0.84 -0.75 4.76 4.79 1z3dA1 ASN 80 HB2 0.08 0.05 0.09 -0.04 2.88 3.05 1z3dA1 ASN 80 HB3 -0.01 0.21 0.32 -0.04 2.79 3.27 1z3dA1 ASN 80 HD21 -0.05 0.60 0.08 -0.04 7.03 7.62 1z3dA1 ASN 80 HD22 -0.05 0.00 -0.06 -0.04 7.74 7.59 1z3dA1 VAL 81 H -0.03 0.44 -0.40 -0.55 8.24 7.70 1z3dA1 VAL 81 HA 0.02 0.31 1.10 -0.75 4.13 4.80 1z3dA1 VAL 81 HB -0.02 -0.08 -0.02 -0.04 2.12 1.97 1z3dA1 VAL 81 HG13 0.12 0.09 -0.26 -0.04 0.97 0.87 1z3dA1 VAL 81 HG23 -0.02 -0.03 -0.25 -0.04 0.95 0.60 1z3dA1 TYR 82 H 0.20 0.65 0.15 -0.55 8.29 8.74 1z3dA1 TYR 82 HA 0.00 0.15 0.45 -0.75 4.56 4.41 1z3dA1 TYR 82 HB2 0.01 -0.05 0.11 -0.04 3.06 3.09 1z3dA1 TYR 82 HB3 0.00 -0.13 0.15 -0.04 2.98 2.96 1z3dA1 TYR 82 HD2 -0.00 0.08 0.00 -0.04 7.15 7.18 1z3dA1 TYR 82 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1z3dA1 ALA 83 H 0.18 0.15 0.17 -0.55 8.40 8.35 1z3dA1 ALA 83 HA 0.07 0.16 0.44 -0.75 4.34 4.26 1z3dA1 ALA 83 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 1z3dA1 ASP 84 H 0.10 0.01 -0.17 -0.55 8.40 7.79 1z3dA1 ASP 84 HA 0.05 0.20 0.53 -0.75 4.63 4.65 1z3dA1 ASP 84 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 1z3dA1 ASP 84 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 1z3dA1 GLY 85 H 0.11 0.40 -0.71 -0.55 8.43 7.69 1z3dA1 GLY 85 HA2 0.16 0.07 0.25 -0.51 4.01 3.98 1z3dA1 GLY 85 HA3 0.13 0.43 0.71 -0.51 4.01 4.76 1z3dA1 SER 86 H 0.10 -0.07 -0.32 -0.55 8.46 7.62 1z3dA1 SER 86 HA 0.01 0.18 0.46 -0.75 4.49 4.39 1z3dA1 SER 86 HB2 0.06 -0.16 0.06 -0.04 3.95 3.87 1z3dA1 SER 86 HB3 0.01 0.09 -0.07 -0.04 3.93 3.91 1z3dA1 ILE 87 H -0.03 0.61 0.40 -0.55 8.25 8.69 1z3dA1 ILE 87 HA 0.06 0.15 0.84 -0.75 4.18 4.49 1z3dA1 ILE 87 HB -0.11 -0.02 0.15 -0.04 1.89 1.87 1z3dA1 ILE 87 HG12 0.01 -0.00 -0.10 -0.04 1.49 1.36 1z3dA1 ILE 87 HG13 -0.14 0.10 0.02 -0.04 1.21 1.15 1z3dA1 ILE 87 HG23 -0.07 -0.03 -0.25 -0.04 0.93 0.54 1z3dA1 ILE 87 HD13 -0.65 -0.02 -0.21 -0.04 0.88 -0.04 1z3dA1 CYS 88 H 0.04 0.79 0.34 -0.55 8.50 9.12 1z3dA1 CYS 88 HA 0.08 0.07 0.71 -0.75 4.58 4.69 1z3dA1 CYS 88 HB2 0.20 -0.02 0.05 -0.04 2.97 3.15 1z3dA1 CYS 88 HB3 -0.02 0.03 0.27 -0.04 2.97 3.22 1z3dA1 LEU 89 H 0.00 0.33 0.09 -0.55 8.37 8.25 1z3dA1 LEU 89 HA -0.01 0.14 0.79 -0.75 4.35 4.52 1z3dA1 LEU 89 HB2 -0.05 0.12 -0.25 -0.04 1.64 1.43 1z3dA1 LEU 89 HB3 -0.04 0.05 -0.00 -0.04 1.64 1.61 1z3dA1 LEU 89 HG -0.02 -0.27 -0.19 -0.04 1.64 1.11 1z3dA1 LEU 89 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1z3dA1 LEU 89 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.68 1z3dA1 ASP 90 H 0.01 0.25 0.11 -0.55 8.40 8.22 1z3dA1 ASP 90 HA 0.04 0.03 0.39 -0.75 4.63 4.34 1z3dA1 ASP 90 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 1z3dA1 ASP 90 HB3 0.03 0.06 0.12 -0.04 2.70 2.87 1z3dA1 ILE 91 H 0.03 0.15 -0.23 -0.55 8.25 7.65 1z3dA1 ILE 91 HA 0.20 0.09 0.02 -0.75 4.18 3.73 1z3dA1 ILE 91 HB 0.01 0.04 0.02 -0.04 1.89 1.91 1z3dA1 ILE 91 HG12 -0.05 -0.09 -0.08 -0.04 1.49 1.23 1z3dA1 ILE 91 HG13 0.03 0.08 -0.35 -0.04 1.21 0.94 1z3dA1 ILE 91 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.86 1z3dA1 ILE 91 HD13 -0.27 0.01 -0.10 -0.04 0.88 0.49 1z3dA1 LEU 92 H 0.06 0.39 -0.42 -0.55 8.37 7.84 1z3dA1 LEU 92 HA 0.03 0.17 0.74 -0.75 4.35 4.53 1z3dA1 LEU 92 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 1z3dA1 LEU 92 HB3 -0.12 0.10 0.14 -0.04 1.64 1.71 1z3dA1 LEU 92 HG -0.03 -0.14 -0.13 -0.04 1.64 1.30 1z3dA1 LEU 92 HD13 -0.12 -0.01 0.00 -0.04 0.93 0.77 1z3dA1 LEU 92 HD23 -0.09 0.06 -0.07 -0.04 0.89 0.74 1z3dA1 GLN 93 H 0.08 0.11 -0.29 -0.55 8.47 7.82 1z3dA1 GLN 93 HA -0.00 0.26 0.97 -0.75 4.36 4.83 1z3dA1 GLN 93 HB2 0.04 -0.11 0.18 -0.04 2.15 2.22 1z3dA1 GLN 93 HB3 0.03 0.00 0.07 -0.04 2.02 2.09 1z3dA1 GLN 93 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.35 1z3dA1 GLN 93 HG3 -0.00 0.02 -0.23 -0.04 2.39 2.13 1z3dA1 GLN 93 HE21 0.06 -0.02 -0.07 -0.04 6.97 6.90 1z3dA1 GLN 93 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1z3dA1 ASN 94 H 0.07 0.06 0.23 -0.55 8.53 8.35 1z3dA1 ASN 94 HA 0.10 0.31 1.02 -0.75 4.76 5.43 1z3dA1 ASN 94 HB2 0.05 0.03 0.13 -0.04 2.88 3.04 1z3dA1 ASN 94 HB3 0.04 0.00 0.02 -0.04 2.79 2.82 1z3dA1 ASN 94 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 1z3dA1 ASN 94 HD22 0.04 0.03 -0.06 -0.04 7.74 7.70 1z3dA1 ARG 95 H 0.13 0.54 0.09 -0.55 8.46 8.67 1z3dA1 ARG 95 HA 0.09 0.20 0.73 -0.75 4.34 4.61 1z3dA1 ARG 95 HB2 0.10 -0.13 -0.40 -0.04 1.90 1.44 1z3dA1 ARG 95 HB3 0.11 0.01 0.08 -0.04 1.80 1.95 1z3dA1 ARG 95 HG2 0.05 0.07 -0.04 -0.04 1.67 1.72 1z3dA1 ARG 95 HG3 0.06 -0.06 -0.13 -0.04 1.67 1.49 1z3dA1 ARG 95 HD2 0.04 -0.14 -0.05 -0.04 3.22 3.04 1z3dA1 ARG 95 HD3 0.05 0.03 -0.03 -0.04 3.22 3.22 1z3dA1 TRP 96 H 0.31 0.10 -0.64 -0.55 7.97 7.18 1z3dA1 TRP 96 HA 0.21 0.10 0.56 -0.75 4.62 4.74 1z3dA1 TRP 96 HB2 0.06 0.10 -0.21 -0.04 3.23 3.14 1z3dA1 TRP 96 HB3 0.04 0.02 -0.11 -0.04 3.23 3.14 1z3dA1 TRP 96 HD1 0.02 -0.00 -0.14 -0.04 7.22 7.05 1z3dA1 TRP 96 HE1 0.00 0.24 -0.41 -0.04 10.20 9.99 1z3dA1 TRP 96 HE3 0.15 0.34 0.11 -0.04 7.59 8.15 1z3dA1 TRP 96 HZ2 -0.04 0.09 -0.11 -0.04 7.44 7.35 1z3dA1 TRP 96 HZ3 0.16 -0.13 -0.10 -0.04 7.13 7.02 1z3dA1 TRP 96 HH2 0.31 -0.01 -0.10 -0.04 7.19 7.35 1z3dA1 SER 97 H -0.74 0.18 0.21 -0.55 8.46 7.57 1z3dA1 SER 97 HA -0.63 0.29 0.92 -0.75 4.49 4.32 1z3dA1 SER 97 HB2 -0.56 0.11 -0.05 -0.04 3.95 3.40 1z3dA1 SER 97 HB3 -1.45 -0.05 0.13 -0.04 3.93 2.53 1z3dA1 PRO 98 HA -0.29 0.29 0.43 -0.51 4.44 4.36 1z3dA1 PRO 98 HB2 -0.17 -0.05 -0.04 -0.04 2.28 1.98 1z3dA1 PRO 98 HB3 -0.06 -0.02 -0.10 -0.04 2.02 1.81 1z3dA1 PRO 98 HG2 -0.06 -0.03 0.04 -0.04 2.03 1.94 1z3dA1 PRO 98 HG3 0.09 0.25 0.05 -0.04 2.03 2.38 1z3dA1 PRO 98 HD2 -0.30 0.03 0.17 -0.04 3.68 3.54 1z3dA1 PRO 98 HD3 -0.38 0.25 0.15 -0.04 3.65 3.63 1z3dA1 THR 99 H -0.58 -0.05 -0.75 -0.55 8.28 6.35 1z3dA1 THR 99 HA -0.19 0.16 0.66 -0.75 4.39 4.26 1z3dA1 THR 99 HB -0.19 -0.01 0.05 -0.04 4.32 4.13 1z3dA1 THR 99 HG23 -0.22 -0.00 -0.07 -0.04 1.22 0.89 1z3dA1 TYR 100 H -0.60 0.48 -0.08 -0.55 8.29 7.54 1z3dA1 TYR 100 HA -0.10 -0.02 0.53 -0.75 4.56 4.21 1z3dA1 TYR 100 HB2 -0.68 0.20 0.16 -0.04 3.06 2.70 1z3dA1 TYR 100 HB3 0.02 -0.03 -0.03 -0.04 2.98 2.90 1z3dA1 TYR 100 HD2 -0.26 -0.04 0.08 -0.04 7.15 6.90 1z3dA1 TYR 100 HE2 -0.08 0.13 0.05 -0.04 6.85 6.91 1z3dA1 ASP 101 H 0.16 -0.00 0.16 -0.55 8.40 8.17 1z3dA1 ASP 101 HA 0.28 0.34 0.87 -0.75 4.63 5.37 1z3dA1 ASP 101 HB2 0.11 -0.09 0.18 -0.04 2.71 2.86 1z3dA1 ASP 101 HB3 0.09 0.18 -0.08 -0.04 2.70 2.86 1z3dA1 VAL 102 H 0.06 0.22 0.11 -0.55 8.24 8.07 1z3dA1 VAL 102 HA 0.00 0.09 0.31 -0.75 4.13 3.77 1z3dA1 VAL 102 HB -0.03 0.05 0.02 -0.04 2.12 2.12 1z3dA1 VAL 102 HG13 -0.07 0.02 -0.20 -0.04 0.97 0.68 1z3dA1 VAL 102 HG23 -0.81 0.02 -0.03 -0.04 0.95 0.09 1z3dA1 ALA 103 H 0.06 0.12 -0.15 -0.55 8.40 7.89 1z3dA1 ALA 103 HA 0.04 0.14 0.37 -0.75 4.34 4.12 1z3dA1 ALA 103 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1z3dA1 ALA 104 H 0.05 0.04 -0.27 -0.55 8.40 7.68 1z3dA1 ALA 104 HA -0.01 0.08 0.40 -0.75 4.34 4.06 1z3dA1 ALA 104 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1z3dA1 ILE 105 H 0.04 0.52 -0.18 -0.55 8.25 8.08 1z3dA1 ILE 105 HA -0.06 -0.00 0.32 -0.75 4.18 3.69 1z3dA1 ILE 105 HB 0.00 0.07 0.05 -0.04 1.89 1.96 1z3dA1 ILE 105 HG12 0.19 -0.02 -0.12 -0.04 1.49 1.50 1z3dA1 ILE 105 HG13 0.19 0.13 -0.12 -0.04 1.21 1.38 1z3dA1 ILE 105 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.59 1z3dA1 ILE 105 HD13 0.22 -0.01 -0.22 -0.04 0.88 0.83 1z3dA1 LEU 106 H -0.01 0.61 -0.13 -0.55 8.37 8.29 1z3dA1 LEU 106 HA -0.05 0.01 0.31 -0.75 4.35 3.86 1z3dA1 LEU 106 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 1z3dA1 LEU 106 HB3 -0.00 0.02 -0.07 -0.04 1.64 1.55 1z3dA1 LEU 106 HG 0.00 0.13 -0.02 -0.04 1.64 1.71 1z3dA1 LEU 106 HD13 0.08 -0.00 -0.20 -0.04 0.93 0.77 1z3dA1 LEU 106 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.63 1z3dA1 THR 107 H -0.02 0.58 -0.13 -0.55 8.28 8.16 1z3dA1 THR 107 HA -0.01 0.06 0.39 -0.75 4.39 4.08 1z3dA1 THR 107 HB -0.02 0.06 0.16 -0.04 4.32 4.47 1z3dA1 THR 107 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1z3dA1 SER 108 H -0.06 0.58 -0.22 -0.55 8.46 8.21 1z3dA1 SER 108 HA -0.05 -0.00 0.42 -0.75 4.49 4.10 1z3dA1 SER 108 HB2 -0.10 0.15 0.12 -0.04 3.95 4.08 1z3dA1 SER 108 HB3 -0.09 -0.11 -0.02 -0.04 3.93 3.67 1z3dA1 ILE 109 H -0.07 0.55 -0.16 -0.55 8.25 8.02 1z3dA1 ILE 109 HA -0.09 -0.04 0.32 -0.75 4.18 3.61 1z3dA1 ILE 109 HB -0.09 0.14 0.02 -0.04 1.89 1.92 1z3dA1 ILE 109 HG12 -0.14 -0.10 -0.07 -0.04 1.49 1.15 1z3dA1 ILE 109 HG13 -0.10 0.30 0.06 -0.04 1.21 1.43 1z3dA1 ILE 109 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1z3dA1 ILE 109 HD13 -0.20 -0.03 -0.18 -0.04 0.88 0.43 1z3dA1 GLN 110 H -0.03 0.43 -0.44 -0.55 8.47 7.89 1z3dA1 GLN 110 HA 0.00 0.05 0.47 -0.75 4.36 4.13 1z3dA1 GLN 110 HB2 0.02 0.05 0.06 -0.04 2.15 2.25 1z3dA1 GLN 110 HB3 0.01 0.12 0.17 -0.04 2.02 2.27 1z3dA1 GLN 110 HG2 0.05 -0.12 -0.11 -0.04 2.40 2.18 1z3dA1 GLN 110 HG3 0.08 0.10 0.04 -0.04 2.39 2.57 1z3dA1 GLN 110 HE21 0.06 0.16 0.00 -0.04 6.97 7.15 1z3dA1 GLN 110 HE22 0.12 0.26 0.05 -0.04 7.69 8.09 1z3dA1 SER 111 H -0.02 0.52 -0.02 -0.55 8.46 8.39 1z3dA1 SER 111 HA -0.00 0.00 0.44 -0.75 4.49 4.17 1z3dA1 SER 111 HB2 -0.02 0.08 0.11 -0.04 3.95 4.07 1z3dA1 SER 111 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.86 1z3dA1 LEU 112 H -0.06 0.54 -0.25 -0.55 8.37 8.06 1z3dA1 LEU 112 HA -0.03 0.10 0.31 -0.75 4.35 3.98 1z3dA1 LEU 112 HB2 -0.07 0.02 0.03 -0.04 1.64 1.58 1z3dA1 LEU 112 HB3 -0.14 0.15 -0.02 -0.04 1.64 1.59 1z3dA1 LEU 112 HG -0.07 -0.05 -0.05 -0.04 1.64 1.43 1z3dA1 LEU 112 HD13 -0.01 0.00 0.07 -0.04 0.93 0.96 1z3dA1 LEU 112 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 1z3dA1 LEU 113 H -0.14 0.37 -0.70 -0.55 8.37 7.36 1z3dA1 LEU 113 HA -0.45 -0.01 0.38 -0.75 4.35 3.51 1z3dA1 LEU 113 HB2 -0.22 0.23 0.16 -0.04 1.64 1.77 1z3dA1 LEU 113 HB3 -0.91 -0.08 -0.02 -0.04 1.64 0.59 1z3dA1 LEU 113 HG -0.23 0.27 0.11 -0.04 1.64 1.75 1z3dA1 LEU 113 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1z3dA1 LEU 113 HD23 -0.86 -0.04 -0.05 -0.04 0.89 -0.11 1z3dA1 ASP 114 H -0.02 0.26 -0.11 -0.55 8.40 7.99 1z3dA1 ASP 114 HA 0.21 0.18 0.85 -0.75 4.63 5.12 1z3dA1 ASP 114 HB2 0.15 -0.04 0.05 -0.04 2.71 2.82 1z3dA1 ASP 114 HB3 0.09 0.03 0.04 -0.04 2.70 2.82 1z3dA1 GLU 115 H 0.02 0.19 -0.71 -0.55 8.60 7.55 1z3dA1 GLU 115 HA 0.02 0.14 0.69 -0.75 4.29 4.38 1z3dA1 GLU 115 HB2 0.01 0.12 0.06 -0.04 2.09 2.23 1z3dA1 GLU 115 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1z3dA1 GLU 115 HG2 0.06 0.11 0.02 -0.04 2.34 2.49 1z3dA1 GLU 115 HG3 0.04 -0.04 -0.35 -0.04 2.34 1.95 1z3dA1 PRO 116 HA -0.02 0.02 0.45 -0.51 4.44 4.39 1z3dA1 PRO 116 HB2 -0.57 -0.00 -0.05 -0.04 2.28 1.61 1z3dA1 PRO 116 HB3 -0.50 -0.12 0.05 -0.04 2.02 1.41 1z3dA1 PRO 116 HG2 -1.19 -0.00 0.02 -0.04 2.03 0.82 1z3dA1 PRO 116 HG3 -0.62 0.15 0.05 -0.04 2.03 1.57 1z3dA1 PRO 116 HD2 -0.54 0.08 0.01 -0.04 3.68 3.19 1z3dA1 PRO 116 HD3 -0.18 0.15 -0.42 -0.04 3.65 3.15 1z3dA1 ASN 117 H -0.02 0.09 0.19 -0.55 8.53 8.25 1z3dA1 ASN 117 HA -0.03 0.15 0.55 -0.75 4.76 4.68 1z3dA1 ASN 117 HB2 -0.01 0.06 0.19 -0.04 2.88 3.08 1z3dA1 ASN 117 HB3 -0.02 -0.02 0.16 -0.04 2.79 2.86 1z3dA1 ASN 117 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 1z3dA1 ASN 117 HD22 -0.00 0.01 0.07 -0.04 7.74 7.78 1z3dA1 PRO 118 HA -0.05 0.15 0.59 -0.51 4.44 4.62 1z3dA1 PRO 118 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 1z3dA1 PRO 118 HB3 -0.00 0.06 0.01 -0.04 2.02 2.04 1z3dA1 PRO 118 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.96 1z3dA1 PRO 118 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1z3dA1 PRO 118 HD2 -0.01 -0.01 0.19 -0.04 3.68 3.81 1z3dA1 PRO 118 HD3 -0.02 0.35 0.28 -0.04 3.65 4.23 1z3dA1 ASN 119 H -0.02 0.01 -0.36 -0.55 8.53 7.62 1z3dA1 ASN 119 HA -0.01 0.05 0.32 -0.75 4.76 4.37 1z3dA1 ASN 119 HB2 -0.01 -0.06 0.04 -0.04 2.88 2.81 1z3dA1 ASN 119 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.74 1z3dA1 ASN 119 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 1z3dA1 ASN 119 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1z3dA1 SER 120 H -0.02 0.08 -0.21 -0.55 8.46 7.76 1z3dA1 SER 120 HA -0.02 0.25 0.78 -0.75 4.49 4.74 1z3dA1 SER 120 HB2 0.00 0.01 -0.17 -0.04 3.95 3.75 1z3dA1 SER 120 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 1z3dA1 PRO 121 HA -0.11 0.05 0.39 -0.51 4.44 4.26 1z3dA1 PRO 121 HB2 -0.10 0.03 -0.18 -0.04 2.28 1.99 1z3dA1 PRO 121 HB3 -0.10 -0.00 0.06 -0.04 2.02 1.95 1z3dA1 PRO 121 HG2 -0.05 -0.03 -0.03 -0.04 2.03 1.88 1z3dA1 PRO 121 HG3 -0.05 0.02 0.00 -0.04 2.03 1.96 1z3dA1 PRO 121 HD2 -0.03 0.13 0.07 -0.04 3.68 3.81 1z3dA1 PRO 121 HD3 -0.04 0.24 -0.12 -0.04 3.65 3.68 1z3dA1 ALA 122 H -0.24 0.45 0.41 -0.55 8.40 8.48 1z3dA1 ALA 122 HA -0.45 0.09 0.60 -0.75 4.34 3.83 1z3dA1 ALA 122 HB3 -1.20 -0.02 -0.17 -0.04 1.41 -0.03 1z3dA1 ASN 123 H -0.20 0.61 0.20 -0.55 8.53 8.59 1z3dA1 ASN 123 HA -0.11 0.12 0.88 -0.75 4.76 4.89 1z3dA1 ASN 123 HB2 -0.17 0.40 0.08 -0.04 2.88 3.15 1z3dA1 ASN 123 HB3 -0.22 -0.07 0.14 -0.04 2.79 2.60 1z3dA1 ASN 123 HD21 -0.13 -0.00 -0.00 -0.04 7.03 6.85 1z3dA1 ASN 123 HD22 -0.15 0.22 0.02 -0.04 7.74 7.78 1z3dA1 SER 124 H -0.05 0.24 0.05 -0.55 8.46 8.16 1z3dA1 SER 124 HA -0.05 0.16 0.47 -0.75 4.49 4.32 1z3dA1 SER 124 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.01 1z3dA1 SER 124 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 1z3dA1 LEU 125 H 0.01 0.16 0.02 -0.55 8.37 8.01 1z3dA1 LEU 125 HA 0.07 0.09 0.36 -0.75 4.35 4.12 1z3dA1 LEU 125 HB2 0.09 0.03 0.11 -0.04 1.64 1.83 1z3dA1 LEU 125 HB3 0.16 0.01 0.02 -0.04 1.64 1.80 1z3dA1 LEU 125 HG 0.32 0.00 -0.13 -0.04 1.64 1.79 1z3dA1 LEU 125 HD13 0.09 0.00 0.03 -0.04 0.93 1.01 1z3dA1 LEU 125 HD23 0.19 0.02 -0.03 -0.04 0.89 1.03 1z3dA1 ALA 126 H -0.15 0.08 -0.64 -0.55 8.40 7.15 1z3dA1 ALA 126 HA 0.06 0.11 0.42 -0.75 4.34 4.18 1z3dA1 ALA 126 HB3 -0.67 0.06 -0.23 -0.04 1.41 0.53 1z3dA1 ALA 127 H -0.09 0.40 -0.03 -0.55 8.40 8.14 1z3dA1 ALA 127 HA -0.08 0.06 0.45 -0.75 4.34 4.02 1z3dA1 ALA 127 HB3 -0.06 0.03 0.14 -0.04 1.41 1.47 1z3dA1 GLN 128 H 0.01 0.43 -0.38 -0.55 8.47 7.99 1z3dA1 GLN 128 HA 0.01 0.07 0.43 -0.75 4.36 4.12 1z3dA1 GLN 128 HB2 0.02 0.05 0.04 -0.04 2.15 2.23 1z3dA1 GLN 128 HB3 0.06 0.07 0.11 -0.04 2.02 2.22 1z3dA1 GLN 128 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1z3dA1 GLN 128 HG3 0.03 -0.03 -0.23 -0.04 2.39 2.12 1z3dA1 GLN 128 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1z3dA1 GLN 128 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 1z3dA1 LEU 129 H 0.13 0.54 -0.04 -0.55 8.37 8.45 1z3dA1 LEU 129 HA 0.08 -0.02 0.26 -0.75 4.35 3.92 1z3dA1 LEU 129 HB2 0.44 0.08 0.06 -0.04 1.64 2.18 1z3dA1 LEU 129 HB3 0.28 -0.08 -0.07 -0.04 1.64 1.72 1z3dA1 LEU 129 HG 0.19 0.23 0.12 -0.04 1.64 2.14 1z3dA1 LEU 129 HD13 0.26 -0.02 -0.14 -0.04 0.93 0.99 1z3dA1 LEU 129 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 1z3dA1 TYR 130 H 0.04 0.48 -0.49 -0.55 8.29 7.78 1z3dA1 TYR 130 HA -0.62 -0.01 0.35 -0.75 4.56 3.52 1z3dA1 TYR 130 HB2 -0.80 0.06 0.09 -0.04 3.06 2.36 1z3dA1 TYR 130 HB3 -0.30 0.07 0.10 -0.04 2.98 2.80 1z3dA1 TYR 130 HD2 -0.75 -0.02 -0.04 -0.04 7.15 6.30 1z3dA1 TYR 130 HE2 -0.10 0.01 -0.01 -0.04 6.85 6.72 1z3dA1 GLN 131 H -0.03 0.37 -0.18 -0.55 8.47 8.08 1z3dA1 GLN 131 HA -0.23 0.12 0.70 -0.75 4.36 4.20 1z3dA1 GLN 131 HB2 -0.05 -0.06 0.05 -0.04 2.15 2.06 1z3dA1 GLN 131 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 1z3dA1 GLN 131 HG2 -0.00 -0.06 0.08 -0.04 2.40 2.38 1z3dA1 GLN 131 HG3 -0.00 0.30 0.37 -0.04 2.39 3.01 1z3dA1 GLN 131 HE21 -0.02 -0.06 -0.08 -0.04 6.97 6.77 1z3dA1 GLN 131 HE22 -0.03 -0.02 -0.11 -0.04 7.69 7.50 1z3dA1 GLU 132 H -0.03 0.83 0.10 -0.55 8.60 8.95 1z3dA1 GLU 132 HA -0.04 0.21 0.90 -0.75 4.29 4.61 1z3dA1 GLU 132 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1z3dA1 GLU 132 HB3 0.00 -0.00 -0.04 -0.04 1.99 1.91 1z3dA1 GLU 132 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 1z3dA1 GLU 132 HG3 -0.01 -0.03 0.16 -0.04 2.34 2.42 1z3dA1 ASN 133 H -0.04 0.45 -0.28 -0.55 8.53 8.12 1z3dA1 ASN 133 HA -0.01 0.06 0.53 -0.75 4.76 4.58 1z3dA1 ASN 133 HB2 0.02 0.20 -0.34 -0.04 2.88 2.72 1z3dA1 ASN 133 HB3 0.05 -0.05 0.11 -0.04 2.79 2.85 1z3dA1 ASN 133 HD21 0.01 0.00 0.06 -0.04 7.03 7.06 1z3dA1 ASN 133 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 1z3dA1 ARG 134 H -0.06 0.24 0.05 -0.55 8.46 8.14 1z3dA1 ARG 134 HA 0.02 0.13 0.40 -0.75 4.34 4.13 1z3dA1 ARG 134 HB2 -0.06 0.00 0.18 -0.04 1.90 1.97 1z3dA1 ARG 134 HB3 -0.21 0.26 0.20 -0.04 1.80 2.01 1z3dA1 ARG 134 HG2 -0.06 -0.07 0.06 -0.04 1.67 1.56 1z3dA1 ARG 134 HG3 -0.03 -0.03 -0.13 -0.04 1.67 1.44 1z3dA1 ARG 134 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.10 1z3dA1 ARG 134 HD3 -0.07 0.01 0.03 -0.04 3.22 3.15 1z3dA1 ARG 135 H 0.02 0.02 -0.66 -0.55 8.46 7.29 1z3dA1 ARG 135 HA 0.02 0.18 0.66 -0.75 4.34 4.45 1z3dA1 ARG 135 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 1z3dA1 ARG 135 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 1z3dA1 ARG 135 HG2 0.01 -0.06 0.04 -0.04 1.67 1.61 1z3dA1 ARG 135 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 1z3dA1 ARG 135 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1z3dA1 ARG 135 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 1z3dA1 GLU 136 H 0.04 0.29 0.11 -0.55 8.60 8.49 1z3dA1 GLU 136 HA -0.01 0.08 0.52 -0.75 4.29 4.12 1z3dA1 GLU 136 HB2 0.01 -0.01 0.13 -0.04 2.09 2.17 1z3dA1 GLU 136 HB3 0.05 0.13 0.16 -0.04 1.99 2.28 1z3dA1 GLU 136 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1z3dA1 GLU 136 HG3 -0.00 -0.01 -0.13 -0.04 2.34 2.16 1z3dA1 TYR 137 H 0.19 0.38 -0.24 -0.55 8.29 8.06 1z3dA1 TYR 137 HA 0.15 0.03 0.38 -0.75 4.56 4.37 1z3dA1 TYR 137 HB2 0.13 -0.03 -0.38 -0.04 3.06 2.73 1z3dA1 TYR 137 HB3 0.07 0.08 -0.02 -0.04 2.98 3.07 1z3dA1 TYR 137 HD2 0.19 -0.02 -0.11 -0.04 7.15 7.17 1z3dA1 TYR 137 HE2 0.04 -0.04 -0.06 -0.04 6.85 6.76 1z3dA1 GLU 138 H 0.14 0.35 -0.26 -0.55 8.60 8.28 1z3dA1 GLU 138 HA -0.12 0.08 0.43 -0.75 4.29 3.93 1z3dA1 GLU 138 HB2 0.02 0.08 0.16 -0.04 2.09 2.30 1z3dA1 GLU 138 HB3 -0.01 0.00 0.10 -0.04 1.99 2.03 1z3dA1 GLU 138 HG2 0.16 -0.04 0.09 -0.04 2.34 2.50 1z3dA1 GLU 138 HG3 0.15 0.36 0.22 -0.04 2.34 3.02 1z3dA1 LYS 139 H -0.06 0.23 -0.50 -0.55 8.42 7.54 1z3dA1 LYS 139 HA -0.09 0.07 0.45 -0.75 4.32 4.00 1z3dA1 LYS 139 HB2 -0.05 0.10 0.16 -0.04 1.87 2.04 1z3dA1 LYS 139 HB3 -0.10 0.10 0.17 -0.04 1.79 1.91 1z3dA1 LYS 139 HG2 -0.10 -0.02 -0.12 -0.04 1.46 1.17 1z3dA1 LYS 139 HG3 -0.07 -0.00 0.04 -0.04 1.46 1.40 1z3dA1 LYS 139 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 1z3dA1 LYS 139 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.60 1z3dA1 LYS 139 HE2 -0.06 -0.03 0.00 -0.04 2.99 2.86 1z3dA1 LYS 139 HE3 -0.09 0.05 0.03 -0.04 2.99 2.95 1z3dA1 ARG 140 H -0.23 0.46 -0.10 -0.55 8.46 8.03 1z3dA1 ARG 140 HA -0.30 0.02 0.42 -0.75 4.34 3.73 1z3dA1 ARG 140 HB2 -0.81 0.12 0.08 -0.04 1.90 1.24 1z3dA1 ARG 140 HB3 -0.95 -0.05 0.05 -0.04 1.80 0.81 1z3dA1 ARG 140 HG2 -0.30 -0.06 0.01 -0.04 1.67 1.28 1z3dA1 ARG 140 HG3 -0.30 0.27 0.12 -0.04 1.67 1.72 1z3dA1 ARG 140 HD2 -0.27 -0.03 -0.01 -0.04 3.22 2.87 1z3dA1 ARG 140 HD3 -0.65 -0.02 -0.03 -0.04 3.22 2.47 1z3dA1 VAL 141 H -0.31 0.31 -0.44 -0.55 8.24 7.25 1z3dA1 VAL 141 HA -0.27 0.05 0.55 -0.75 4.13 3.70 1z3dA1 VAL 141 HB -0.43 0.07 0.11 -0.04 2.12 1.84 1z3dA1 VAL 141 HG13 -1.12 0.01 -0.22 -0.04 0.97 -0.40 1z3dA1 VAL 141 HG23 -0.67 0.09 0.01 -0.04 0.95 0.34 1z3dA1 GLN 142 H -0.21 0.46 -0.15 -0.55 8.47 8.03 1z3dA1 GLN 142 HA -0.16 0.15 0.48 -0.75 4.36 4.08 1z3dA1 GLN 142 HB2 -0.11 0.11 0.20 -0.04 2.15 2.32 1z3dA1 GLN 142 HB3 -0.12 0.13 0.21 -0.04 2.02 2.20 1z3dA1 GLN 142 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.30 1z3dA1 GLN 142 HG3 -0.10 -0.08 -0.09 -0.04 2.39 2.09 1z3dA1 GLN 142 HE21 0.04 0.07 0.01 -0.04 6.97 7.05 1z3dA1 GLN 142 HE22 -0.04 -0.08 0.02 -0.04 7.69 7.55 1z3dA1 GLN 143 H -0.19 0.29 -0.37 -0.55 8.47 7.65 1z3dA1 GLN 143 HA -0.17 0.02 0.44 -0.75 4.36 3.90 1z3dA1 GLN 143 HB2 -0.16 0.04 0.10 -0.04 2.15 2.09 1z3dA1 GLN 143 HB3 -0.19 0.20 0.08 -0.04 2.02 2.06 1z3dA1 GLN 143 HG2 -0.12 -0.01 -0.10 -0.04 2.40 2.13 1z3dA1 GLN 143 HG3 -0.11 -0.03 0.06 -0.04 2.39 2.26 1z3dA1 GLN 143 HE21 -0.10 -0.04 -0.02 -0.04 6.97 6.77 1z3dA1 GLN 143 HE22 -0.10 0.01 -0.04 -0.04 7.69 7.52 1z3dA1 ILE 144 H -0.16 0.32 -0.41 -0.55 8.25 7.44 1z3dA1 ILE 144 HA -0.08 -0.00 0.45 -0.75 4.18 3.79 1z3dA1 ILE 144 HB -0.04 0.18 0.13 -0.04 1.89 2.12 1z3dA1 ILE 144 HG12 -0.10 0.32 0.05 -0.04 1.49 1.71 1z3dA1 ILE 144 HG13 0.05 -0.14 -0.20 -0.04 1.21 0.87 1z3dA1 ILE 144 HG23 0.14 -0.05 -0.13 -0.04 0.93 0.85 1z3dA1 ILE 144 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.53 1z3dA1 VAL 145 H -0.18 0.39 -0.24 -0.55 8.24 7.66 1z3dA1 VAL 145 HA -0.20 -0.01 0.45 -0.75 4.13 3.61 1z3dA1 VAL 145 HB -0.25 0.06 0.17 -0.04 2.12 2.06 1z3dA1 VAL 145 HG13 -0.19 0.01 -0.33 -0.04 0.97 0.43 1z3dA1 VAL 145 HG23 0.02 0.12 0.00 -0.04 0.95 1.06 1z3dA1 GLU 146 H -0.56 0.48 -0.13 -0.55 8.60 7.84 1z3dA1 GLU 146 HA -2.98 0.07 0.44 -0.75 4.29 1.06 1z3dA1 GLU 146 HB2 -0.37 0.05 0.12 -0.04 2.09 1.85 1z3dA1 GLU 146 HB3 -0.41 -0.06 0.05 -0.04 1.99 1.53 1z3dA1 GLU 146 HG2 -0.49 -0.04 0.05 -0.04 2.34 1.82 1z3dA1 GLU 146 HG3 -0.39 0.49 0.20 -0.04 2.34 2.59 1z3dA1 GLN 147 H -0.33 0.42 -0.20 -0.55 8.47 7.82 1z3dA1 GLN 147 HA -0.10 0.01 0.43 -0.75 4.36 3.94 1z3dA1 GLN 147 HB2 -0.09 0.11 0.12 -0.04 2.15 2.25 1z3dA1 GLN 147 HB3 -0.04 -0.08 0.09 -0.04 2.02 1.94 1z3dA1 GLN 147 HG2 -0.07 -0.08 0.06 -0.04 2.40 2.27 1z3dA1 GLN 147 HG3 -0.13 0.40 0.17 -0.04 2.39 2.79 1z3dA1 GLN 147 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.86 1z3dA1 GLN 147 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1z3dA1 SER 148 H -0.35 0.42 -0.49 -0.55 8.46 7.50 1z3dA1 SER 148 HA -0.00 -0.07 0.48 -0.75 4.49 4.15 1z3dA1 SER 148 HB2 -0.24 -0.04 -0.02 -0.04 3.95 3.62 1z3dA1 SER 148 HB3 -0.24 0.25 0.18 -0.04 3.93 4.08 1z3dA1 TRP 149 H -0.28 0.47 -0.40 -0.55 7.97 7.22 1z3dA1 TRP 149 HA 0.01 0.04 0.53 -0.75 4.62 4.45 1z3dA1 TRP 149 HB2 -0.01 0.09 0.11 -0.04 3.23 3.38 1z3dA1 TRP 149 HB3 0.00 -0.07 0.09 -0.04 3.23 3.21 1z3dA1 TRP 149 HD1 -0.12 -0.10 0.01 -0.04 7.22 6.96 1z3dA1 TRP 149 HE1 -0.15 0.54 0.14 -0.04 10.20 10.69 1z3dA1 TRP 149 HE3 -0.02 -0.01 0.07 -0.04 7.59 7.59 1z3dA1 TRP 149 HZ2 -0.06 0.03 -0.05 -0.04 7.44 7.32 1z3dA1 TRP 149 HZ3 -0.03 -0.07 0.02 -0.04 7.13 7.02 1z3dA1 TRP 149 HH2 -0.04 -0.04 -0.01 -0.04 7.19 7.06 1z3dA1 LEU 150 H 0.12 0.38 -0.25 -0.55 8.37 8.08 1z3dA1 LEU 150 HA 0.13 0.04 0.42 -0.75 4.35 4.18 1z3dA1 LEU 150 HB2 0.06 0.15 0.10 -0.04 1.64 1.91 1z3dA1 LEU 150 HB3 0.07 -0.07 0.11 -0.04 1.64 1.71 1z3dA1 LEU 150 HG 0.06 0.05 0.11 -0.04 1.64 1.83 1z3dA1 LEU 150 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1z3dA1 LEU 150 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1z3dA1 ASN 151 H 0.14 0.31 -0.56 -0.55 8.53 7.88 1z3dA1 ASN 151 HA 0.10 0.06 0.59 -0.75 4.76 4.76 1z3dA1 ASN 151 HB2 0.16 0.33 0.30 -0.04 2.88 3.63 1z3dA1 ASN 151 HB3 0.17 -0.09 0.04 -0.04 2.79 2.86 1z3dA1 ASN 151 HD21 0.10 0.02 -0.11 -0.04 7.03 6.99 1z3dA1 ASN 151 HD22 0.10 -0.00 -0.02 -0.04 7.74 7.78 1z3dA1 PHE 152 H 0.31 0.30 0.02 -0.55 8.34 8.42 1z3dA1 PHE 152 HA 0.08 0.03 0.17 -0.75 4.62 4.15 1z3dA1 PHE 152 HB2 0.13 0.03 0.05 -0.04 3.15 3.32 1z3dA1 PHE 152 HB3 0.11 0.07 0.08 -0.04 3.06 3.27 1z3dA1 PHE 152 HD2 0.08 0.01 -0.03 -0.04 7.28 7.31 1z3dA1 PHE 152 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.34 1z3dA1 PHE 152 HZ 0.07 -0.03 -0.04 -0.04 7.32 7.29