============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 3 1.000 23.226 4.212 13.618 -99.200 -91.000 TYR 19 0.840 31.069 15.771 -2.503 -99.200 -91.000 TYR 30 0.840 22.825 7.683 9.709 -99.200 -91.000 TYR 40 0.840 29.471 10.339 16.776 -99.200 -91.000 TYR 52 0.840 22.959 21.578 7.574 -99.200 -91.000 PHE 54 1.000 31.244 22.471 0.249 -99.200 -91.000 PHE 58 1.000 18.820 22.628 0.871 -99.200 -91.000 PHE 59 1.000 23.412 26.555 10.328 -99.200 -91.000 HIS 77 0.900 38.305 8.888 20.019 -99.200 -91.000 PHE 80 1.000 33.182 21.092 20.390 -99.200 -91.000 HIS 90 0.900 25.936 29.649 8.868 -99.200 -91.000 TYR 101 0.840 30.660 29.518 28.018 -99.200 -91.000 HIS 110 0.900 38.698 25.621 32.808 -99.200 -91.000 PHE 111 1.000 36.407 17.647 33.365 -99.200 -91.000 PHE 114 1.000 29.501 20.321 30.279 -99.200 -91.000 TRP 115 1.040 29.193 18.424 35.291 -99.200 -91.000 TRP6 115 1.020 27.693 17.185 33.945 -99.200 -91.000 PHE 130 1.000 25.557 16.437 26.179 -99.200 -91.000 PHE 137 1.000 36.973 14.849 27.842 -99.200 -91.000 HIS 140 0.900 40.784 10.096 28.294 -99.200 -91.000 TYR 146 0.840 42.236 14.733 39.995 -99.200 -91.000 HIS 148 0.900 45.482 7.777 46.719 -99.200 -91.000 TRP 152 1.040 31.408 17.197 48.592 -99.200 -91.000 TRP6 152 1.020 31.783 18.861 50.240 -99.200 -91.000 TRP 168 1.040 29.211 7.644 36.532 -99.200 -91.000 TRP6 168 1.020 29.609 7.442 34.208 -99.200 -91.000 TYR 171 0.840 35.628 4.856 33.599 -99.200 -91.000 TRP 173 1.040 38.973 5.014 39.017 -99.200 -91.000 TRP6 173 1.020 37.765 6.829 38.099 -99.200 -91.000 PHE 180 1.000 45.397 3.123 43.552 -99.200 -91.000 PHE 199 1.000 48.476 18.546 4.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rz4A1 ALA 2 HA 0.04 0.02 0.13 -0.75 4.34 3.78 1rz4A1 ALA 2 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1rz4A1 MET 3 H 0.06 0.14 0.09 -0.55 8.47 8.21 1rz4A1 MET 3 HA 0.05 0.06 0.35 -0.75 4.52 4.23 1rz4A1 MET 3 HB2 0.05 0.01 0.12 -0.04 2.15 2.29 1rz4A1 MET 3 HB3 0.08 -0.00 0.10 -0.04 2.03 2.17 1rz4A1 MET 3 HG2 0.09 0.04 -0.19 -0.04 2.63 2.53 1rz4A1 MET 3 HG3 0.05 -0.01 0.03 -0.04 2.56 2.59 1rz4A1 MET 3 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.09 1rz4A1 PHE 4 H 0.21 0.09 -0.14 -0.55 8.34 7.95 1rz4A1 PHE 4 HA 0.08 0.04 0.33 -0.75 4.62 4.31 1rz4A1 PHE 4 HB2 -0.03 0.02 -0.04 -0.04 3.15 3.06 1rz4A1 PHE 4 HB3 0.01 -0.01 0.02 -0.04 3.06 3.04 1rz4A1 PHE 4 HD2 -0.17 0.01 -0.12 -0.04 7.28 6.96 1rz4A1 PHE 4 HE2 -0.26 -0.02 -0.12 -0.04 7.38 6.95 1rz4A1 PHE 4 HZ 0.00 0.09 -0.06 -0.04 7.32 7.31 1rz4A1 GLU 5 H 0.16 0.14 -0.23 -0.55 8.60 8.13 1rz4A1 GLU 5 HA -0.16 0.01 0.37 -0.75 4.29 3.76 1rz4A1 GLU 5 HB2 0.05 0.20 0.04 -0.04 2.09 2.34 1rz4A1 GLU 5 HB3 0.01 -0.06 -0.00 -0.04 1.99 1.90 1rz4A1 GLU 5 HG2 0.22 -0.05 0.01 -0.04 2.34 2.48 1rz4A1 GLU 5 HG3 0.09 0.02 0.01 -0.04 2.34 2.43 1rz4A1 GLN 6 H 0.01 0.31 -0.39 -0.55 8.47 7.85 1rz4A1 GLN 6 HA -0.03 0.02 0.35 -0.75 4.36 3.94 1rz4A1 GLN 6 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1rz4A1 GLN 6 HB3 -0.01 -0.10 0.10 -0.04 2.02 1.97 1rz4A1 GLN 6 HG2 0.00 -0.06 -0.04 -0.04 2.40 2.26 1rz4A1 GLN 6 HG3 0.02 0.40 -0.02 -0.04 2.39 2.75 1rz4A1 GLN 6 HE21 0.02 -0.06 -0.12 -0.04 6.97 6.77 1rz4A1 GLN 6 HE22 0.03 0.03 -0.46 -0.04 7.69 7.25 1rz4A1 ARG 8 HA -0.26 -0.10 0.29 -0.75 4.34 3.51 1rz4A1 ARG 8 HB2 -0.46 0.18 0.11 -0.04 1.90 1.69 1rz4A1 ARG 8 HB3 -0.18 0.06 0.04 -0.04 1.80 1.68 1rz4A1 ARG 8 HG2 -0.11 -0.04 -0.14 -0.04 1.67 1.33 1rz4A1 ARG 8 HG3 -0.17 -0.06 0.01 -0.04 1.67 1.40 1rz4A1 ARG 8 HD2 -0.34 0.00 -0.05 -0.04 3.22 2.79 1rz4A1 ARG 8 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.10 1rz4A1 ALA 9 H -0.12 0.37 -0.01 -0.55 8.40 8.10 1rz4A1 ALA 9 HA -0.09 0.05 0.44 -0.75 4.34 3.99 1rz4A1 ALA 9 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 1rz4A1 ASN 10 H -0.12 0.27 0.08 -0.55 8.53 8.21 1rz4A1 ASN 10 HA -0.10 0.05 0.40 -0.75 4.76 4.36 1rz4A1 ASN 10 HB2 -0.09 0.06 0.11 -0.04 2.88 2.92 1rz4A1 ASN 10 HB3 -0.14 0.04 0.03 -0.04 2.79 2.68 1rz4A1 ASN 10 HD21 -0.09 -0.02 -0.10 -0.04 7.03 6.78 1rz4A1 ASN 10 HD22 -0.13 0.02 -0.17 -0.04 7.74 7.43 1rz4A1 VAL 11 H -0.28 0.20 -0.29 -0.55 8.24 7.32 1rz4A1 VAL 11 HA -0.26 0.02 0.36 -0.75 4.13 3.49 1rz4A1 VAL 11 HB -0.64 0.15 0.05 -0.04 2.12 1.64 1rz4A1 VAL 11 HG13 -0.46 -0.01 -0.15 -0.04 0.97 0.32 1rz4A1 VAL 11 HG23 -0.90 -0.00 -0.05 -0.04 0.95 -0.04 1rz4A1 GLY 12 H -0.18 0.63 -0.20 -0.55 8.43 8.14 1rz4A1 GLY 12 HA2 -0.11 -0.02 0.37 -0.51 4.01 3.74 1rz4A1 GLY 12 HA3 -0.10 0.09 0.31 -0.51 4.01 3.80 1rz4A1 LYS 13 H -0.11 0.50 -0.19 -0.55 8.42 8.06 1rz4A1 LYS 13 HA -0.07 0.03 0.43 -0.75 4.32 3.95 1rz4A1 LYS 13 HB2 -0.07 0.03 0.11 -0.04 1.87 1.90 1rz4A1 LYS 13 HB3 -0.08 0.13 0.17 -0.04 1.79 1.96 1rz4A1 LYS 13 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.31 1rz4A1 LYS 13 HG3 -0.06 -0.04 -0.18 -0.04 1.46 1.14 1rz4A1 LYS 13 HD2 -0.05 -0.00 0.06 -0.04 1.69 1.66 1rz4A1 LYS 13 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1rz4A1 LYS 13 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1rz4A1 LYS 13 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1rz4A1 LEU 14 H -0.12 0.57 -0.11 -0.55 8.37 8.16 1rz4A1 LEU 14 HA -0.10 -0.07 0.36 -0.75 4.35 3.78 1rz4A1 LEU 14 HB2 -0.13 0.02 0.07 -0.04 1.64 1.56 1rz4A1 LEU 14 HB3 -0.16 0.16 0.14 -0.04 1.64 1.75 1rz4A1 LEU 14 HG -0.15 -0.00 -0.27 -0.04 1.64 1.18 1rz4A1 LEU 14 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1rz4A1 LEU 14 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.63 1rz4A1 LEU 15 H -0.13 0.56 -0.20 -0.55 8.37 8.05 1rz4A1 LEU 15 HA -0.16 0.03 0.38 -0.75 4.35 3.84 1rz4A1 LEU 15 HB2 -0.10 0.11 0.06 -0.04 1.64 1.67 1rz4A1 LEU 15 HB3 -0.10 -0.04 0.01 -0.04 1.64 1.46 1rz4A1 LEU 15 HG -0.15 0.22 0.03 -0.04 1.64 1.70 1rz4A1 LEU 15 HD13 -0.08 -0.06 -0.15 -0.04 0.93 0.60 1rz4A1 LEU 15 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 1rz4A1 LYS 16 H -0.09 0.27 -0.49 -0.55 8.42 7.57 1rz4A1 LYS 16 HA -0.06 0.05 0.54 -0.75 4.32 4.10 1rz4A1 LYS 16 HB2 -0.06 0.13 0.16 -0.04 1.87 2.06 1rz4A1 LYS 16 HB3 -0.04 -0.10 0.07 -0.04 1.79 1.68 1rz4A1 LYS 16 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.34 1rz4A1 LYS 16 HG3 -0.06 0.35 0.06 -0.04 1.46 1.77 1rz4A1 LYS 16 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 1rz4A1 LYS 16 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.56 1rz4A1 LYS 16 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.88 1rz4A1 LYS 16 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.82 1rz4A1 GLY 17 H -0.09 0.34 -0.27 -0.55 8.43 7.86 1rz4A1 GLY 17 HA2 -0.03 0.23 0.93 -0.51 4.01 4.63 1rz4A1 GLY 17 HA3 -0.04 -0.10 0.35 -0.51 4.01 3.71 1rz4A1 ILE 18 H 0.00 0.13 0.16 -0.55 8.25 7.99 1rz4A1 ILE 18 HA 0.04 0.24 0.55 -0.75 4.18 4.26 1rz4A1 ILE 18 HB 0.20 0.03 0.13 -0.04 1.89 2.20 1rz4A1 ILE 18 HG12 0.03 -0.04 0.09 -0.04 1.49 1.53 1rz4A1 ILE 18 HG13 0.04 0.00 -0.23 -0.04 1.21 0.98 1rz4A1 ILE 18 HG23 0.11 0.02 0.03 -0.04 0.93 1.05 1rz4A1 ILE 18 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 1rz4A1 ASP 19 H -0.05 0.14 -0.20 -0.55 8.40 7.74 1rz4A1 ASP 19 HA -0.01 0.08 0.48 -0.75 4.63 4.42 1rz4A1 ASP 19 HB2 -0.07 0.09 0.05 -0.04 2.71 2.74 1rz4A1 ASP 19 HB3 -0.06 -0.01 0.09 -0.04 2.70 2.68 1rz4A1 ARG 20 H -0.22 0.34 -0.44 -0.55 8.46 7.58 1rz4A1 ARG 20 HA -0.20 -0.01 0.26 -0.75 4.34 3.64 1rz4A1 ARG 20 HB2 -0.32 -0.06 0.02 -0.04 1.90 1.50 1rz4A1 ARG 20 HB3 -0.26 0.13 -0.07 -0.04 1.80 1.56 1rz4A1 ARG 20 HG2 -0.62 0.10 0.08 -0.04 1.67 1.18 1rz4A1 ARG 20 HG3 -1.27 -0.04 -0.25 -0.04 1.67 0.06 1rz4A1 ARG 20 HD2 -0.26 0.16 0.08 -0.04 3.22 3.15 1rz4A1 ARG 20 HD3 -0.38 -0.03 -0.03 -0.04 3.22 2.73 1rz4A1 TYR 21 H -0.11 0.31 -0.70 -0.55 8.29 7.25 1rz4A1 TYR 21 HA -0.03 0.18 0.68 -0.75 4.56 4.64 1rz4A1 TYR 21 HB2 0.01 0.09 0.05 -0.04 3.06 3.17 1rz4A1 TYR 21 HB3 0.07 -0.03 0.12 -0.04 2.98 3.10 1rz4A1 TYR 21 HD2 0.02 0.03 0.02 -0.04 7.15 7.19 1rz4A1 TYR 21 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 1rz4A1 ASN 22 H -0.02 0.55 -0.23 -0.55 8.53 8.29 1rz4A1 ASN 22 HA 0.02 0.20 0.78 -0.75 4.76 5.01 1rz4A1 ASN 22 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 1rz4A1 ASN 22 HB3 -0.03 0.06 0.25 -0.04 2.79 3.02 1rz4A1 ASN 22 HD21 0.00 -0.01 0.01 -0.04 7.03 7.00 1rz4A1 ASN 22 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1rz4A1 PRO 23 HA -0.29 0.09 0.35 -0.51 4.44 4.08 1rz4A1 PRO 23 HB2 -1.29 -0.01 0.03 -0.04 2.28 0.97 1rz4A1 PRO 23 HB3 -0.38 0.15 0.10 -0.04 2.02 1.84 1rz4A1 PRO 23 HG2 -0.09 -0.05 0.04 -0.04 2.03 1.89 1rz4A1 PRO 23 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 1rz4A1 PRO 23 HD2 -0.00 0.05 0.30 -0.04 3.68 3.98 1rz4A1 PRO 23 HD3 -0.00 0.36 0.21 -0.04 3.65 4.18 1rz4A1 GLU 24 H -0.09 0.13 -0.49 -0.55 8.60 7.61 1rz4A1 GLU 24 HA -0.03 0.07 0.43 -0.75 4.29 4.01 1rz4A1 GLU 24 HB2 -0.03 0.03 0.00 -0.04 2.09 2.06 1rz4A1 GLU 24 HB3 -0.00 0.00 0.05 -0.04 1.99 1.99 1rz4A1 GLU 24 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 1rz4A1 GLU 24 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1rz4A1 ASN 25 H -0.11 0.60 -0.31 -0.55 8.53 8.17 1rz4A1 ASN 25 HA -0.06 0.07 0.62 -0.75 4.76 4.63 1rz4A1 ASN 25 HB2 -0.10 0.29 0.05 -0.04 2.88 3.07 1rz4A1 ASN 25 HB3 -0.10 -0.09 0.08 -0.04 2.79 2.64 1rz4A1 ASN 25 HD21 -0.05 -0.12 0.04 -0.04 7.03 6.85 1rz4A1 ASN 25 HD22 -0.07 0.41 0.16 -0.04 7.74 8.19 1rz4A1 LEU 26 H -0.15 0.58 -0.41 -0.55 8.37 7.85 1rz4A1 LEU 26 HA -0.10 0.05 0.39 -0.75 4.35 3.94 1rz4A1 LEU 26 HB2 -0.14 0.19 0.15 -0.04 1.64 1.80 1rz4A1 LEU 26 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.55 1rz4A1 LEU 26 HG -0.25 -0.02 0.04 -0.04 1.64 1.37 1rz4A1 LEU 26 HD13 -0.25 0.03 -0.03 -0.04 0.93 0.64 1rz4A1 LEU 26 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.62 1rz4A1 ALA 27 H 0.00 0.27 -0.15 -0.55 8.40 7.97 1rz4A1 ALA 27 HA 0.05 0.04 0.34 -0.75 4.34 4.01 1rz4A1 ALA 27 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1rz4A1 THR 28 H -0.02 0.19 -0.41 -0.55 8.28 7.49 1rz4A1 THR 28 HA -0.00 0.06 0.44 -0.75 4.39 4.13 1rz4A1 THR 28 HB -0.06 0.17 0.08 -0.04 4.32 4.46 1rz4A1 THR 28 HG23 -0.08 -0.01 -0.13 -0.04 1.22 0.96 1rz4A1 LEU 29 H -0.05 0.49 -0.02 -0.55 8.37 8.24 1rz4A1 LEU 29 HA -0.00 0.02 0.44 -0.75 4.35 4.05 1rz4A1 LEU 29 HB2 -0.07 0.06 0.13 -0.04 1.64 1.71 1rz4A1 LEU 29 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1rz4A1 LEU 29 HG -0.11 0.04 -0.00 -0.04 1.64 1.52 1rz4A1 LEU 29 HD13 -0.15 0.00 -0.16 -0.04 0.93 0.58 1rz4A1 LEU 29 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 1rz4A1 GLU 30 H 0.02 0.80 -0.12 -0.55 8.60 8.75 1rz4A1 GLU 30 HA 0.05 0.03 0.48 -0.75 4.29 4.09 1rz4A1 GLU 30 HB2 0.06 0.09 0.07 -0.04 2.09 2.26 1rz4A1 GLU 30 HB3 0.06 -0.09 0.03 -0.04 1.99 1.95 1rz4A1 GLU 30 HG2 0.09 -0.06 -0.02 -0.04 2.34 2.32 1rz4A1 GLU 30 HG3 0.05 0.33 0.01 -0.04 2.34 2.68 1rz4A1 ARG 31 H 0.06 0.47 -0.18 -0.55 8.46 8.25 1rz4A1 ARG 31 HA 0.06 0.02 0.46 -0.75 4.34 4.11 1rz4A1 ARG 31 HB2 0.06 0.15 0.14 -0.04 1.90 2.21 1rz4A1 ARG 31 HB3 0.06 -0.05 0.02 -0.04 1.80 1.79 1rz4A1 ARG 31 HG2 0.04 -0.07 0.04 -0.04 1.67 1.64 1rz4A1 ARG 31 HG3 0.04 0.25 0.11 -0.04 1.67 2.03 1rz4A1 ARG 31 HD2 0.03 -0.03 0.00 -0.04 3.22 3.19 1rz4A1 ARG 31 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 1rz4A1 TYR 32 H 0.17 0.34 -0.44 -0.55 8.29 7.80 1rz4A1 TYR 32 HA 0.05 0.04 0.37 -0.75 4.56 4.27 1rz4A1 TYR 32 HB2 -0.02 0.09 0.10 -0.04 3.06 3.19 1rz4A1 TYR 32 HB3 -0.01 0.23 0.13 -0.04 2.98 3.30 1rz4A1 TYR 32 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.07 1rz4A1 TYR 32 HE2 -0.26 0.09 0.01 -0.04 6.85 6.65 1rz4A1 VAL 33 H 0.11 0.40 -0.22 -0.55 8.24 7.98 1rz4A1 VAL 33 HA -0.04 0.03 0.42 -0.75 4.13 3.78 1rz4A1 VAL 33 HB 0.04 0.12 0.18 -0.04 2.12 2.41 1rz4A1 VAL 33 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 1rz4A1 VAL 33 HG23 0.03 0.06 0.01 -0.04 0.95 1.01 1rz4A1 GLU 34 H 0.04 0.50 -0.17 -0.55 8.60 8.43 1rz4A1 GLU 34 HA 0.02 0.02 0.38 -0.75 4.29 3.95 1rz4A1 GLU 34 HB2 0.04 0.16 0.13 -0.04 2.09 2.37 1rz4A1 GLU 34 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1rz4A1 GLU 34 HG2 0.04 0.38 0.12 -0.04 2.34 2.83 1rz4A1 GLU 34 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 1rz4A1 THR 35 H 0.04 0.44 -0.36 -0.55 8.28 7.85 1rz4A1 THR 35 HA 0.03 0.01 0.48 -0.75 4.39 4.16 1rz4A1 THR 35 HB 0.10 0.12 0.06 -0.04 4.32 4.56 1rz4A1 THR 35 HG23 0.15 0.16 -0.07 -0.04 1.22 1.42 1rz4A1 GLN 36 H -0.07 0.41 -0.28 -0.55 8.47 7.98 1rz4A1 GLN 36 HA -0.29 -0.11 0.32 -0.75 4.36 3.53 1rz4A1 GLN 36 HB2 -0.07 0.18 0.17 -0.04 2.15 2.38 1rz4A1 GLN 36 HB3 -0.06 0.17 -0.05 -0.04 2.02 2.04 1rz4A1 GLN 36 HG2 -0.31 -0.12 -0.35 -0.04 2.40 1.59 1rz4A1 GLN 36 HG3 -0.35 0.20 -0.04 -0.04 2.39 2.15 1rz4A1 GLN 36 HE21 -0.09 -0.03 -0.09 -0.04 6.97 6.72 1rz4A1 GLN 36 HE22 -0.48 0.08 -0.32 -0.04 7.69 6.93 1rz4A1 ALA 37 H -0.02 0.40 -0.19 -0.55 8.40 8.04 1rz4A1 ALA 37 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1rz4A1 ALA 37 HB3 0.01 0.01 0.03 -0.04 1.41 1.43 1rz4A1 LYS 38 H -0.00 0.44 0.04 -0.55 8.42 8.34 1rz4A1 LYS 38 HA 0.01 0.16 0.58 -0.75 4.32 4.32 1rz4A1 LYS 38 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 1rz4A1 LYS 38 HB3 0.01 -0.05 0.19 -0.04 1.79 1.90 1rz4A1 LYS 38 HG2 0.02 -0.08 0.03 -0.04 1.46 1.38 1rz4A1 LYS 38 HG3 0.01 0.00 -0.12 -0.04 1.46 1.31 1rz4A1 LYS 38 HD2 0.01 0.08 0.18 -0.04 1.69 1.93 1rz4A1 LYS 38 HD3 0.01 -0.02 0.09 -0.04 1.68 1.72 1rz4A1 LYS 38 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 1rz4A1 LYS 38 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 1rz4A1 GLU 39 H -0.03 0.52 -0.08 -0.55 8.60 8.46 1rz4A1 GLU 39 HA -0.02 0.10 0.63 -0.75 4.29 4.25 1rz4A1 GLU 39 HB2 -0.10 0.07 0.05 -0.04 2.09 2.07 1rz4A1 GLU 39 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 1rz4A1 GLU 39 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1rz4A1 GLU 39 HG3 0.02 0.02 0.09 -0.04 2.34 2.44 1rz4A1 ASN 40 H -0.05 0.23 -0.51 -0.55 8.53 7.65 1rz4A1 ASN 40 HA -0.05 0.13 0.38 -0.75 4.76 4.47 1rz4A1 ASN 40 HB2 -0.01 -0.05 -0.16 -0.04 2.88 2.61 1rz4A1 ASN 40 HB3 -0.04 0.06 0.17 -0.04 2.79 2.95 1rz4A1 ASN 40 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.96 1rz4A1 ASN 40 HD22 -0.00 -0.08 -0.03 -0.04 7.74 7.58 1rz4A1 ALA 41 H -0.22 0.36 0.12 -0.55 8.40 8.11 1rz4A1 ALA 41 HA -0.34 0.16 0.71 -0.75 4.34 4.11 1rz4A1 ALA 41 HB3 -1.32 -0.03 -0.03 -0.04 1.41 -0.02 1rz4A1 TYR 42 H -0.31 0.23 0.13 -0.55 8.29 7.79 1rz4A1 TYR 42 HA -0.16 0.10 0.65 -0.75 4.56 4.39 1rz4A1 TYR 42 HB2 -0.10 0.18 -0.45 -0.04 3.06 2.65 1rz4A1 TYR 42 HB3 -0.06 -0.02 -0.08 -0.04 2.98 2.78 1rz4A1 TYR 42 HD2 -0.04 0.06 -0.05 -0.04 7.15 7.08 1rz4A1 TYR 42 HE2 0.00 -0.01 -0.14 -0.04 6.85 6.66 1rz4A1 ASP 43 H -0.57 0.22 -0.07 -0.55 8.40 7.43 1rz4A1 ASP 43 HA -0.11 0.14 0.59 -0.75 4.63 4.50 1rz4A1 ASP 43 HB2 0.23 0.16 -0.16 -0.04 2.71 2.90 1rz4A1 ASP 43 HB3 0.09 -0.02 0.09 -0.04 2.70 2.83 1rz4A1 LEU 44 H -0.44 0.25 0.03 -0.55 8.37 7.67 1rz4A1 LEU 44 HA -0.38 0.10 0.38 -0.75 4.35 3.70 1rz4A1 LEU 44 HB2 -0.12 0.07 0.07 -0.04 1.64 1.62 1rz4A1 LEU 44 HB3 -0.10 -0.01 0.10 -0.04 1.64 1.58 1rz4A1 LEU 44 HG -0.05 0.02 -0.33 -0.04 1.64 1.24 1rz4A1 LEU 44 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1rz4A1 LEU 44 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 1rz4A1 GLU 45 H -0.09 0.12 -0.10 -0.55 8.60 7.99 1rz4A1 GLU 45 HA -0.07 0.12 0.34 -0.75 4.29 3.92 1rz4A1 GLU 45 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1rz4A1 GLU 45 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 1rz4A1 GLU 45 HG2 -0.08 0.02 -0.16 -0.04 2.34 2.09 1rz4A1 GLU 45 HG3 -0.06 0.04 0.01 -0.04 2.34 2.28 1rz4A1 ALA 46 H -0.03 0.08 -0.32 -0.55 8.40 7.59 1rz4A1 ALA 46 HA -0.07 0.10 0.41 -0.75 4.34 4.03 1rz4A1 ALA 46 HB3 0.13 0.04 0.02 -0.04 1.41 1.55 1rz4A1 ASN 47 H -0.08 0.41 -0.13 -0.55 8.53 8.18 1rz4A1 ASN 47 HA -0.05 0.01 0.44 -0.75 4.76 4.40 1rz4A1 ASN 47 HB2 -0.09 0.09 0.13 -0.04 2.88 2.97 1rz4A1 ASN 47 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 1rz4A1 ASN 47 HD21 -0.07 -0.03 -0.06 -0.04 7.03 6.82 1rz4A1 ASN 47 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.63 1rz4A1 LEU 48 H -0.08 0.59 -0.12 -0.55 8.37 8.21 1rz4A1 LEU 48 HA -0.07 0.07 0.46 -0.75 4.35 4.06 1rz4A1 LEU 48 HB2 -0.07 0.08 0.08 -0.04 1.64 1.69 1rz4A1 LEU 48 HB3 -0.06 0.05 -0.02 -0.04 1.64 1.56 1rz4A1 LEU 48 HG -0.04 0.03 -0.04 -0.04 1.64 1.55 1rz4A1 LEU 48 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1rz4A1 LEU 48 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.68 1rz4A1 ALA 49 H -0.11 0.40 -0.25 -0.55 8.40 7.90 1rz4A1 ALA 49 HA -0.16 0.07 0.41 -0.75 4.34 3.91 1rz4A1 ALA 49 HB3 -0.16 0.05 0.10 -0.04 1.41 1.37 1rz4A1 VAL 50 H -0.16 0.37 -0.31 -0.55 8.24 7.59 1rz4A1 VAL 50 HA -0.35 0.01 0.40 -0.75 4.13 3.44 1rz4A1 VAL 50 HB -0.19 0.18 0.16 -0.04 2.12 2.23 1rz4A1 VAL 50 HG13 -0.55 -0.03 -0.18 -0.04 0.97 0.16 1rz4A1 VAL 50 HG23 -0.13 0.05 -0.05 -0.04 0.95 0.78 1rz4A1 LEU 51 H -0.18 0.52 -0.09 -0.55 8.37 8.07 1rz4A1 LEU 51 HA -0.10 -0.07 0.36 -0.75 4.35 3.79 1rz4A1 LEU 51 HB2 -0.08 0.13 0.14 -0.04 1.64 1.80 1rz4A1 LEU 51 HB3 -0.01 0.07 0.01 -0.04 1.64 1.68 1rz4A1 LEU 51 HG -0.04 0.16 0.10 -0.04 1.64 1.81 1rz4A1 LEU 51 HD13 0.02 0.03 0.00 -0.04 0.93 0.94 1rz4A1 LEU 51 HD23 0.10 -0.04 0.01 -0.04 0.89 0.92 1rz4A1 LYS 52 H -0.20 0.55 -0.32 -0.55 8.42 7.89 1rz4A1 LYS 52 HA -0.34 0.04 0.38 -0.75 4.32 3.65 1rz4A1 LYS 52 HB2 -0.24 0.08 0.09 -0.04 1.87 1.76 1rz4A1 LYS 52 HB3 -0.27 0.11 0.14 -0.04 1.79 1.72 1rz4A1 LYS 52 HG2 -0.86 -0.03 -0.21 -0.04 1.46 0.32 1rz4A1 LYS 52 HG3 -1.16 -0.03 0.03 -0.04 1.46 0.25 1rz4A1 LYS 52 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1rz4A1 LYS 52 HD3 0.04 -0.09 -0.01 -0.04 1.68 1.58 1rz4A1 LYS 52 HE2 0.06 -0.03 0.04 -0.04 2.99 3.02 1rz4A1 LYS 52 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 1rz4A1 LEU 53 H -0.28 0.54 -0.19 -0.55 8.37 7.90 1rz4A1 LEU 53 HA -0.11 0.02 0.38 -0.75 4.35 3.89 1rz4A1 LEU 53 HB2 -0.31 0.12 0.16 -0.04 1.64 1.56 1rz4A1 LEU 53 HB3 -0.16 -0.14 -0.04 -0.04 1.64 1.26 1rz4A1 LEU 53 HG -0.18 0.24 0.07 -0.04 1.64 1.73 1rz4A1 LEU 53 HD13 -0.19 -0.05 -0.16 -0.04 0.93 0.49 1rz4A1 LEU 53 HD23 -0.06 -0.04 -0.26 -0.04 0.89 0.49 1rz4A1 TYR 54 H -0.17 0.50 -0.29 -0.55 8.29 7.77 1rz4A1 TYR 54 HA 0.12 0.02 0.26 -0.75 4.56 4.21 1rz4A1 TYR 54 HB2 0.06 0.20 0.12 -0.04 3.06 3.40 1rz4A1 TYR 54 HB3 0.25 -0.10 -0.05 -0.04 2.98 3.04 1rz4A1 TYR 54 HD2 -0.00 0.03 -0.17 -0.04 7.15 6.96 1rz4A1 TYR 54 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.62 1rz4A1 GLN 55 H 0.06 0.59 -0.10 -0.55 8.47 8.47 1rz4A1 GLN 55 HA 0.12 -0.07 0.42 -0.75 4.36 4.06 1rz4A1 GLN 55 HB2 0.06 0.04 0.12 -0.04 2.15 2.32 1rz4A1 GLN 55 HB3 -0.00 0.13 0.15 -0.04 2.02 2.25 1rz4A1 GLN 55 HG2 0.16 0.07 -0.00 -0.04 2.40 2.59 1rz4A1 GLN 55 HG3 0.31 -0.00 -0.13 -0.04 2.39 2.52 1rz4A1 GLN 55 HE21 0.11 -0.14 0.08 -0.04 6.97 6.98 1rz4A1 GLN 55 HE22 0.14 0.05 0.04 -0.04 7.69 7.87 1rz4A1 PHE 56 H 0.14 0.55 -0.20 -0.55 8.34 8.29 1rz4A1 PHE 56 HA 0.05 0.04 0.56 -0.75 4.62 4.52 1rz4A1 PHE 56 HB2 0.06 0.08 0.09 -0.04 3.15 3.34 1rz4A1 PHE 56 HB3 0.04 -0.09 0.07 -0.04 3.06 3.04 1rz4A1 PHE 56 HD2 0.03 -0.07 -0.15 -0.04 7.28 7.05 1rz4A1 PHE 56 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 1rz4A1 PHE 56 HZ 0.00 -0.08 -0.01 -0.04 7.32 7.20 1rz4A1 ASN 57 H 0.25 0.44 -0.35 -0.55 8.53 8.32 1rz4A1 ASN 57 HA 0.22 0.09 0.82 -0.75 4.76 5.14 1rz4A1 ASN 57 HB2 0.27 0.09 0.21 -0.04 2.88 3.41 1rz4A1 ASN 57 HB3 0.46 -0.15 0.15 -0.04 2.79 3.21 1rz4A1 ASN 57 HD21 0.14 0.05 -0.01 -0.04 7.03 7.17 1rz4A1 ASN 57 HD22 0.10 0.32 0.11 -0.04 7.74 8.23 1rz4A1 PRO 58 HA 0.17 0.17 0.45 -0.51 4.44 4.71 1rz4A1 PRO 58 HB2 0.11 -0.06 0.05 -0.04 2.28 2.33 1rz4A1 PRO 58 HB3 0.15 -0.03 0.09 -0.04 2.02 2.19 1rz4A1 PRO 58 HG2 0.11 -0.03 0.06 -0.04 2.03 2.13 1rz4A1 PRO 58 HG3 0.15 0.21 0.08 -0.04 2.03 2.42 1rz4A1 PRO 58 HD2 0.14 0.00 0.08 -0.04 3.68 3.85 1rz4A1 PRO 58 HD3 0.17 0.30 -0.61 -0.04 3.65 3.47 1rz4A1 ALA 59 H 0.12 0.11 -0.26 -0.55 8.40 7.83 1rz4A1 ALA 59 HA 0.02 0.06 0.43 -0.75 4.34 4.09 1rz4A1 ALA 59 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.33 1rz4A1 PHE 60 H 0.32 0.63 -0.21 -0.55 8.34 8.52 1rz4A1 PHE 60 HA 0.03 0.10 0.68 -0.75 4.62 4.68 1rz4A1 PHE 60 HB2 0.19 0.25 0.06 -0.04 3.15 3.62 1rz4A1 PHE 60 HB3 0.20 -0.10 0.02 -0.04 3.06 3.14 1rz4A1 PHE 60 HD2 0.09 0.03 0.02 -0.04 7.28 7.39 1rz4A1 PHE 60 HE2 0.05 -0.03 -0.03 -0.04 7.38 7.34 1rz4A1 PHE 60 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.20 1rz4A1 PHE 61 H 0.17 0.41 -0.21 -0.55 8.34 8.16 1rz4A1 PHE 61 HA -1.00 -0.06 0.31 -0.75 4.62 3.11 1rz4A1 PHE 61 HB2 -0.18 0.12 0.14 -0.04 3.15 3.19 1rz4A1 PHE 61 HB3 -0.07 0.00 0.08 -0.04 3.06 3.03 1rz4A1 PHE 61 HD2 -0.16 0.00 -0.13 -0.04 7.28 6.95 1rz4A1 PHE 61 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.25 1rz4A1 PHE 61 HZ 0.05 0.02 -0.09 -0.04 7.32 7.27 1rz4A1 GLN 62 H -1.91 0.14 0.16 -0.55 8.47 6.31 1rz4A1 GLN 62 HA -0.32 0.18 0.94 -0.75 4.36 4.40 1rz4A1 GLN 62 HB2 -0.28 0.21 0.10 -0.04 2.15 2.13 1rz4A1 GLN 62 HB3 -0.17 -0.24 0.12 -0.04 2.02 1.70 1rz4A1 GLN 62 HG2 -0.09 0.12 0.09 -0.04 2.40 2.48 1rz4A1 GLN 62 HG3 -0.00 0.06 0.02 -0.04 2.39 2.43 1rz4A1 GLN 62 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1rz4A1 GLN 62 HE22 0.01 0.09 0.01 -0.04 7.69 7.76 1rz4A1 THR 63 H -0.19 0.25 0.12 -0.55 8.28 7.92 1rz4A1 THR 63 HA -0.24 0.13 0.39 -0.75 4.39 3.92 1rz4A1 THR 63 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1rz4A1 THR 63 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 1rz4A1 THR 64 H -0.07 0.12 -0.02 -0.55 8.28 7.76 1rz4A1 THR 64 HA -0.02 0.11 0.44 -0.75 4.39 4.17 1rz4A1 THR 64 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 1rz4A1 THR 64 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 1rz4A1 VAL 65 H -0.05 0.08 -0.19 -0.55 8.24 7.53 1rz4A1 VAL 65 HA 0.02 0.07 0.37 -0.75 4.13 3.84 1rz4A1 VAL 65 HB 0.10 0.05 0.07 -0.04 2.12 2.30 1rz4A1 VAL 65 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 1rz4A1 VAL 65 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 1rz4A1 THR 66 H -0.11 0.47 -0.23 -0.55 8.28 7.86 1rz4A1 THR 66 HA 0.08 0.05 0.40 -0.75 4.39 4.16 1rz4A1 THR 66 HB -0.12 0.06 0.13 -0.04 4.32 4.35 1rz4A1 THR 66 HG23 0.21 0.00 -0.10 -0.04 1.22 1.29 1rz4A1 ALA 67 H 0.00 0.55 -0.12 -0.55 8.40 8.28 1rz4A1 ALA 67 HA 0.08 0.03 0.41 -0.75 4.34 4.10 1rz4A1 ALA 67 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1rz4A1 GLN 68 H 0.02 0.55 -0.15 -0.55 8.47 8.34 1rz4A1 GLN 68 HA 0.02 0.05 0.47 -0.75 4.36 4.13 1rz4A1 GLN 68 HB2 0.03 0.06 0.10 -0.04 2.15 2.30 1rz4A1 GLN 68 HB3 0.03 -0.01 -0.01 -0.04 2.02 1.99 1rz4A1 GLN 68 HG2 -0.00 0.03 0.01 -0.04 2.40 2.39 1rz4A1 GLN 68 HG3 0.00 0.16 0.07 -0.04 2.39 2.58 1rz4A1 GLN 68 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1rz4A1 GLN 68 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 1rz4A1 ILE 69 H 0.06 0.54 -0.18 -0.55 8.25 8.12 1rz4A1 ILE 69 HA 0.10 -0.01 0.40 -0.75 4.18 3.92 1rz4A1 ILE 69 HB 0.07 0.15 0.19 -0.04 1.89 2.26 1rz4A1 ILE 69 HG12 0.03 -0.10 0.05 -0.04 1.49 1.42 1rz4A1 ILE 69 HG13 0.04 0.23 0.10 -0.04 1.21 1.54 1rz4A1 ILE 69 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1rz4A1 ILE 69 HD13 -0.02 0.01 0.00 -0.04 0.88 0.83 1rz4A1 LEU 70 H 0.11 0.54 -0.15 -0.55 8.37 8.33 1rz4A1 LEU 70 HA 0.23 0.02 0.37 -0.75 4.35 4.22 1rz4A1 LEU 70 HB2 0.15 0.08 0.14 -0.04 1.64 1.97 1rz4A1 LEU 70 HB3 0.32 -0.04 -0.05 -0.04 1.64 1.83 1rz4A1 LEU 70 HG 0.12 0.08 0.03 -0.04 1.64 1.82 1rz4A1 LEU 70 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.94 1rz4A1 LEU 70 HD23 0.07 0.00 -0.07 -0.04 0.89 0.85 1rz4A1 LEU 71 H 0.10 0.58 -0.14 -0.55 8.37 8.35 1rz4A1 LEU 71 HA 0.14 0.02 0.43 -0.75 4.35 4.18 1rz4A1 LEU 71 HB2 0.00 0.06 0.15 -0.04 1.64 1.82 1rz4A1 LEU 71 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.50 1rz4A1 LEU 71 HG 0.01 0.11 0.07 -0.04 1.64 1.79 1rz4A1 LEU 71 HD13 -0.19 -0.03 -0.12 -0.04 0.93 0.54 1rz4A1 LEU 71 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 1rz4A1 LYS 72 H 0.12 0.65 -0.17 -0.55 8.42 8.46 1rz4A1 LYS 72 HA 0.06 0.06 0.40 -0.75 4.32 4.09 1rz4A1 LYS 72 HB2 0.22 0.08 0.12 -0.04 1.87 2.24 1rz4A1 LYS 72 HB3 0.20 -0.07 -0.03 -0.04 1.79 1.85 1rz4A1 LYS 72 HG2 0.09 0.05 0.05 -0.04 1.46 1.61 1rz4A1 LYS 72 HG3 0.11 -0.08 -0.05 -0.04 1.46 1.40 1rz4A1 LYS 72 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 1rz4A1 LYS 72 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1rz4A1 LYS 72 HE2 0.09 -0.10 -0.15 -0.04 2.99 2.78 1rz4A1 LYS 72 HE3 0.12 -0.13 -0.05 -0.04 2.99 2.89 1rz4A1 ALA 73 H 0.17 0.52 -0.31 -0.55 8.40 8.23 1rz4A1 ALA 73 HA 0.18 -0.05 0.30 -0.75 4.34 4.01 1rz4A1 ALA 73 HB3 0.26 0.02 -0.10 -0.04 1.41 1.55 1rz4A1 LEU 74 H 0.03 0.50 -0.26 -0.55 8.37 8.09 1rz4A1 LEU 74 HA -0.31 -0.04 0.40 -0.75 4.35 3.64 1rz4A1 LEU 74 HB2 -0.03 0.23 0.16 -0.04 1.64 1.96 1rz4A1 LEU 74 HB3 -0.31 -0.03 -0.00 -0.04 1.64 1.25 1rz4A1 LEU 74 HG -0.58 0.12 0.05 -0.04 1.64 1.18 1rz4A1 LEU 74 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 1rz4A1 LEU 74 HD23 -1.35 -0.03 0.03 -0.04 0.89 -0.50 1rz4A1 THR 75 H -0.08 0.37 -0.30 -0.55 8.28 7.71 1rz4A1 THR 75 HA -0.27 0.01 0.30 -0.75 4.39 3.68 1rz4A1 THR 75 HB -0.16 -0.06 0.09 -0.04 4.32 4.16 1rz4A1 THR 75 HG23 -0.05 0.07 0.05 -0.04 1.22 1.24 1rz4A1 ASN 76 H -0.18 0.34 -0.76 -0.55 8.53 7.38 1rz4A1 ASN 76 HA -0.12 0.22 0.84 -0.75 4.76 4.95 1rz4A1 ASN 76 HB2 -0.40 0.04 0.01 -0.04 2.88 2.49 1rz4A1 ASN 76 HB3 -0.02 -0.07 0.07 -0.04 2.79 2.73 1rz4A1 ASN 76 HD21 0.07 -0.07 0.02 -0.04 7.03 7.01 1rz4A1 ASN 76 HD22 -0.06 0.19 0.05 -0.04 7.74 7.87 1rz4A1 LEU 77 H -0.28 0.49 -0.21 -0.55 8.37 7.83 1rz4A1 LEU 77 HA -0.27 0.02 0.52 -0.75 4.35 3.87 1rz4A1 LEU 77 HB2 -0.88 0.14 0.12 -0.04 1.64 0.97 1rz4A1 LEU 77 HB3 -1.60 0.02 0.04 -0.04 1.64 0.06 1rz4A1 LEU 77 HG -0.40 -0.03 0.11 -0.04 1.64 1.28 1rz4A1 LEU 77 HD13 -0.77 0.01 -0.03 -0.04 0.93 0.10 1rz4A1 LEU 77 HD23 -0.26 0.02 -0.01 -0.04 0.89 0.61 1rz4A1 PRO 78 HA -0.24 0.05 0.40 -0.51 4.44 4.14 1rz4A1 PRO 78 HB2 -0.03 -0.17 0.19 -0.04 2.28 2.24 1rz4A1 PRO 78 HB3 0.23 0.27 0.27 -0.04 2.02 2.75 1rz4A1 PRO 78 HG2 -0.51 -0.09 -0.04 -0.04 2.03 1.35 1rz4A1 PRO 78 HG3 -0.96 0.09 0.07 -0.04 2.03 1.18 1rz4A1 PRO 78 HD2 -0.34 0.10 0.18 -0.04 3.68 3.58 1rz4A1 PRO 78 HD3 -0.14 0.12 0.30 -0.04 3.65 3.89 1rz4A1 HIS 79 H -0.23 0.56 0.27 -0.55 8.41 8.46 1rz4A1 HIS 79 HA -0.01 0.03 0.55 -0.75 4.63 4.45 1rz4A1 HIS 79 HB2 -0.02 0.26 0.15 -0.04 3.26 3.61 1rz4A1 HIS 79 HB3 0.01 -0.19 0.13 -0.04 3.20 3.11 1rz4A1 HIS 79 HD2 -0.03 0.16 0.05 -0.04 6.97 7.09 1rz4A1 HIS 79 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 1rz4A1 THR 80 H 0.13 0.14 0.10 -0.55 8.28 8.10 1rz4A1 THR 80 HA 0.06 0.21 0.38 -0.75 4.39 4.29 1rz4A1 THR 80 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 1rz4A1 THR 80 HG23 0.06 0.07 -0.33 -0.04 1.22 0.98 1rz4A1 ASP 81 H 0.12 0.16 -0.61 -0.55 8.40 7.53 1rz4A1 ASP 81 HA 0.09 0.01 0.25 -0.75 4.63 4.22 1rz4A1 ASP 81 HB2 0.13 0.20 0.03 -0.04 2.71 3.03 1rz4A1 ASP 81 HB3 0.20 -0.02 -0.03 -0.04 2.70 2.81 1rz4A1 PHE 82 H 0.19 0.29 -0.26 -0.55 8.34 8.01 1rz4A1 PHE 82 HA 0.02 0.05 0.29 -0.75 4.62 4.22 1rz4A1 PHE 82 HB2 -0.05 0.07 -0.15 -0.04 3.15 2.98 1rz4A1 PHE 82 HB3 -0.05 0.02 -0.04 -0.04 3.06 2.95 1rz4A1 PHE 82 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 1rz4A1 PHE 82 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.22 1rz4A1 PHE 82 HZ 0.03 -0.00 0.02 -0.04 7.32 7.33 1rz4A1 THR 83 H 0.08 0.16 -0.31 -0.55 8.28 7.66 1rz4A1 THR 83 HA -0.16 0.07 0.38 -0.75 4.39 3.92 1rz4A1 THR 83 HB 0.02 0.08 0.07 -0.04 4.32 4.44 1rz4A1 THR 83 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1rz4A1 LEU 84 H 0.01 0.50 -0.14 -0.55 8.37 8.20 1rz4A1 LEU 84 HA -0.02 0.02 0.39 -0.75 4.35 3.98 1rz4A1 LEU 84 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 1rz4A1 LEU 84 HB3 -0.01 0.00 -0.04 -0.04 1.64 1.55 1rz4A1 LEU 84 HG 0.02 0.13 -0.08 -0.04 1.64 1.67 1rz4A1 LEU 84 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 1rz4A1 LEU 84 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1rz4A1 CYS 85 H -0.02 0.48 -0.17 -0.55 8.50 8.24 1rz4A1 CYS 85 HA -0.02 0.01 0.35 -0.75 4.58 4.17 1rz4A1 CYS 85 HB2 -0.04 0.12 0.09 -0.04 2.97 3.10 1rz4A1 CYS 85 HB3 0.01 -0.04 -0.06 -0.04 2.97 2.84 1rz4A1 LYS 86 H -0.19 0.33 -0.24 -0.55 8.42 7.76 1rz4A1 LYS 86 HA -0.10 -0.00 0.38 -0.75 4.32 3.85 1rz4A1 LYS 86 HB2 -0.20 0.10 0.13 -0.04 1.87 1.86 1rz4A1 LYS 86 HB3 -0.12 -0.06 -0.02 -0.04 1.79 1.55 1rz4A1 LYS 86 HG2 -0.28 -0.04 0.01 -0.04 1.46 1.11 1rz4A1 LYS 86 HG3 -0.72 0.15 0.05 -0.04 1.46 0.90 1rz4A1 LYS 86 HD2 -0.16 -0.02 -0.04 -0.04 1.69 1.43 1rz4A1 LYS 86 HD3 -0.35 -0.05 -0.04 -0.04 1.68 1.20 1rz4A1 LYS 86 HE2 -0.79 -0.00 -0.21 -0.04 2.99 1.94 1rz4A1 LYS 86 HE3 -0.22 0.01 -0.05 -0.04 2.99 2.69 1rz4A1 CYS 87 H -0.05 0.27 -0.46 -0.55 8.50 7.71 1rz4A1 CYS 87 HA -0.01 -0.03 0.23 -0.75 4.58 4.01 1rz4A1 CYS 87 HB2 -0.02 0.28 0.17 -0.04 2.97 3.35 1rz4A1 CYS 87 HB3 -0.01 -0.07 0.08 -0.04 2.97 2.93 1rz4A1 ILE 89 HA 0.06 -0.17 0.29 -0.75 4.18 3.60 1rz4A1 ILE 89 HB 0.04 0.04 0.08 -0.04 1.89 2.01 1rz4A1 ILE 89 HG12 0.14 -0.10 0.02 -0.04 1.49 1.51 1rz4A1 ILE 89 HG13 0.05 0.28 0.09 -0.04 1.21 1.59 1rz4A1 ILE 89 HG23 0.11 -0.00 -0.16 -0.04 0.93 0.84 1rz4A1 ILE 89 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.80 1rz4A1 ASP 90 H 0.08 0.01 0.12 -0.55 8.40 8.07 1rz4A1 ASP 90 HA 0.04 0.23 0.50 -0.75 4.63 4.65 1rz4A1 ASP 90 HB2 0.05 -0.11 0.18 -0.04 2.71 2.79 1rz4A1 ASP 90 HB3 0.08 0.15 0.15 -0.04 2.70 3.03 1rz4A1 GLN 91 H 0.02 0.17 0.16 -0.55 8.47 8.27 1rz4A1 GLN 91 HA 0.01 0.16 0.36 -0.75 4.36 4.13 1rz4A1 GLN 91 HB2 0.01 0.08 0.13 -0.04 2.15 2.32 1rz4A1 GLN 91 HB3 -0.00 -0.06 0.12 -0.04 2.02 2.04 1rz4A1 GLN 91 HG2 -0.01 -0.02 -0.29 -0.04 2.40 2.04 1rz4A1 GLN 91 HG3 0.00 0.04 -0.00 -0.04 2.39 2.38 1rz4A1 GLN 91 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 1rz4A1 GLN 91 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 1rz4A1 ALA 92 H -0.03 0.10 -0.12 -0.55 8.40 7.80 1rz4A1 ALA 92 HA -0.09 0.08 0.35 -0.75 4.34 3.92 1rz4A1 ALA 92 HB3 -0.17 0.01 0.04 -0.04 1.41 1.25 1rz4A1 HIS 93 H -0.02 0.13 -0.31 -0.55 8.41 7.67 1rz4A1 HIS 93 HA -0.22 0.06 0.49 -0.75 4.63 4.21 1rz4A1 HIS 93 HB2 -0.15 0.10 0.03 -0.04 3.26 3.20 1rz4A1 HIS 93 HB3 -0.34 0.01 -0.05 -0.04 3.20 2.78 1rz4A1 HIS 93 HD2 -1.67 -0.03 -0.03 -0.04 6.97 5.20 1rz4A1 HIS 93 HE1 -0.15 0.03 0.01 -0.04 7.75 7.60 1rz4A1 GLN 94 H 0.04 0.47 -0.20 -0.55 8.47 8.23 1rz4A1 GLN 94 HA 0.08 0.02 0.32 -0.75 4.36 4.02 1rz4A1 GLN 94 HB2 0.03 0.04 0.03 -0.04 2.15 2.20 1rz4A1 GLN 94 HB3 0.04 -0.06 -0.05 -0.04 2.02 1.90 1rz4A1 GLN 94 HG2 0.05 -0.07 -0.07 -0.04 2.40 2.27 1rz4A1 GLN 94 HG3 0.04 0.24 -0.25 -0.04 2.39 2.38 1rz4A1 GLN 94 HE21 -0.03 -0.13 -0.01 -0.04 6.97 6.76 1rz4A1 GLN 94 HE22 -0.01 0.36 0.09 -0.04 7.69 8.09 1rz4A1 GLU 95 H -0.01 0.37 -0.45 -0.55 8.60 7.96 1rz4A1 GLU 95 HA 0.01 0.05 0.50 -0.75 4.29 4.11 1rz4A1 GLU 95 HB2 -0.04 0.15 0.08 -0.04 2.09 2.24 1rz4A1 GLU 95 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.90 1rz4A1 GLU 95 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1rz4A1 GLU 95 HG3 -0.00 0.08 -0.04 -0.04 2.34 2.34 1rz4A1 GLU 96 H 0.00 0.37 -0.48 -0.55 8.60 7.94 1rz4A1 GLU 96 HA -0.01 0.10 0.72 -0.75 4.29 4.35 1rz4A1 GLU 96 HB2 0.03 0.09 0.07 -0.04 2.09 2.25 1rz4A1 GLU 96 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1rz4A1 GLU 96 HG2 -0.08 -0.04 -0.01 -0.04 2.34 2.17 1rz4A1 GLU 96 HG3 -0.14 0.27 0.11 -0.04 2.34 2.53 1rz4A1 ARG 97 H 0.02 0.16 0.19 -0.55 8.46 8.28 1rz4A1 ARG 97 HA 0.04 -0.06 0.55 -0.75 4.34 4.12 1rz4A1 ARG 97 HB2 0.01 0.05 0.14 -0.04 1.90 2.07 1rz4A1 ARG 97 HB3 0.02 0.02 0.15 -0.04 1.80 1.95 1rz4A1 ARG 97 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 1rz4A1 ARG 97 HG3 0.02 -0.02 0.09 -0.04 1.67 1.72 1rz4A1 ARG 97 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 1rz4A1 ARG 97 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1rz4A1 PRO 98 HA 0.05 0.00 0.41 -0.51 4.44 4.39 1rz4A1 PRO 98 HB2 0.04 0.03 0.15 -0.04 2.28 2.46 1rz4A1 PRO 98 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1rz4A1 PRO 98 HG2 0.05 0.06 -0.09 -0.04 2.03 2.01 1rz4A1 PRO 98 HG3 0.03 0.03 0.03 -0.04 2.03 2.07 1rz4A1 PRO 98 HD2 0.08 0.10 0.35 -0.04 3.68 4.17 1rz4A1 PRO 98 HD3 0.05 0.10 -0.03 -0.04 3.65 3.73 1rz4A1 ILE 99 H 0.10 0.31 -0.15 -0.55 8.25 7.97 1rz4A1 ILE 99 HA 0.12 -0.02 0.42 -0.75 4.18 3.94 1rz4A1 ILE 99 HB 0.12 0.28 0.11 -0.04 1.89 2.36 1rz4A1 ILE 99 HG12 0.20 -0.03 -0.11 -0.04 1.49 1.51 1rz4A1 ILE 99 HG13 0.34 0.05 -0.05 -0.04 1.21 1.52 1rz4A1 ILE 99 HG23 0.15 -0.01 -0.07 -0.04 0.93 0.95 1rz4A1 ILE 99 HD13 0.16 -0.03 -0.07 -0.04 0.88 0.90 1rz4A1 ARG 100 H 0.07 0.49 -0.17 -0.55 8.46 8.30 1rz4A1 ARG 100 HA 0.08 0.21 0.43 -0.75 4.34 4.30 1rz4A1 ARG 100 HB2 0.03 0.12 -0.18 -0.04 1.90 1.83 1rz4A1 ARG 100 HB3 0.03 -0.17 -0.13 -0.04 1.80 1.49 1rz4A1 ARG 100 HG2 0.03 -0.07 -0.23 -0.04 1.67 1.36 1rz4A1 ARG 100 HG3 0.03 0.03 -0.01 -0.04 1.67 1.68 1rz4A1 ARG 100 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1rz4A1 ARG 100 HD3 0.00 0.16 0.00 -0.04 3.22 3.35 1rz4A1 GLN 101 H 0.07 0.03 -0.29 -0.55 8.47 7.73 1rz4A1 GLN 101 HA 0.12 0.06 0.39 -0.75 4.36 4.17 1rz4A1 GLN 101 HB2 0.06 0.11 0.14 -0.04 2.15 2.42 1rz4A1 GLN 101 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 1rz4A1 GLN 101 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 1rz4A1 GLN 101 HG3 0.01 0.04 0.03 -0.04 2.39 2.42 1rz4A1 GLN 101 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 1rz4A1 GLN 101 HE22 -0.01 0.05 -0.02 -0.04 7.69 7.66 1rz4A1 ILE 102 H 0.11 0.55 -0.12 -0.55 8.25 8.23 1rz4A1 ILE 102 HA 0.10 0.02 0.46 -0.75 4.18 4.01 1rz4A1 ILE 102 HB 0.13 0.11 0.16 -0.04 1.89 2.25 1rz4A1 ILE 102 HG12 0.04 -0.03 0.02 -0.04 1.49 1.47 1rz4A1 ILE 102 HG13 0.06 0.09 0.07 -0.04 1.21 1.40 1rz4A1 ILE 102 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.91 1rz4A1 ILE 102 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.86 1rz4A1 LEU 103 H 0.17 0.65 -0.12 -0.55 8.37 8.52 1rz4A1 LEU 103 HA 0.41 0.01 0.42 -0.75 4.35 4.44 1rz4A1 LEU 103 HB2 0.14 0.14 0.13 -0.04 1.64 2.01 1rz4A1 LEU 103 HB3 0.13 -0.06 0.02 -0.04 1.64 1.69 1rz4A1 LEU 103 HG 0.13 0.29 0.12 -0.04 1.64 2.13 1rz4A1 LEU 103 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1rz4A1 LEU 103 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1rz4A1 TYR 104 H 0.25 0.44 -0.28 -0.55 8.29 8.15 1rz4A1 TYR 104 HA 0.07 0.01 0.41 -0.75 4.56 4.29 1rz4A1 TYR 104 HB2 0.04 0.01 0.09 -0.04 3.06 3.15 1rz4A1 TYR 104 HB3 0.05 0.18 0.20 -0.04 2.98 3.36 1rz4A1 TYR 104 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1rz4A1 TYR 104 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.76 1rz4A1 LEU 105 H 0.13 0.51 -0.14 -0.55 8.37 8.33 1rz4A1 LEU 105 HA -0.14 0.02 0.40 -0.75 4.35 3.87 1rz4A1 LEU 105 HB2 0.10 0.13 0.16 -0.04 1.64 2.00 1rz4A1 LEU 105 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.77 1rz4A1 LEU 105 HG 0.12 0.17 0.04 -0.04 1.64 1.92 1rz4A1 LEU 105 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.82 1rz4A1 LEU 105 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.62 1rz4A1 GLY 106 H 0.06 0.60 -0.16 -0.55 8.43 8.39 1rz4A1 GLY 106 HA2 -0.37 0.01 0.39 -0.51 4.01 3.53 1rz4A1 GLY 106 HA3 -0.37 0.07 0.28 -0.51 4.01 3.48 1rz4A1 ASP 107 H 0.06 0.56 -0.31 -0.55 8.40 8.17 1rz4A1 ASP 107 HA 0.08 -0.03 0.37 -0.75 4.63 4.30 1rz4A1 ASP 107 HB2 0.09 0.03 0.10 -0.04 2.71 2.89 1rz4A1 ASP 107 HB3 -0.04 0.28 0.19 -0.04 2.70 3.08 1rz4A1 LEU 108 H -0.16 0.45 -0.25 -0.55 8.37 7.87 1rz4A1 LEU 108 HA -0.05 -0.03 0.39 -0.75 4.35 3.91 1rz4A1 LEU 108 HB2 0.01 0.21 0.12 -0.04 1.64 1.95 1rz4A1 LEU 108 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.59 1rz4A1 LEU 108 HG -0.63 0.18 0.02 -0.04 1.64 1.17 1rz4A1 LEU 108 HD13 -0.20 -0.03 -0.22 -0.04 0.93 0.44 1rz4A1 LEU 108 HD23 -0.16 -0.04 -0.05 -0.04 0.89 0.60 1rz4A1 LEU 109 H -0.14 0.43 -0.25 -0.55 8.37 7.87 1rz4A1 LEU 109 HA -0.07 -0.00 0.36 -0.75 4.35 3.87 1rz4A1 LEU 109 HB2 -0.34 0.11 0.18 -0.04 1.64 1.55 1rz4A1 LEU 109 HB3 -0.24 0.00 -0.05 -0.04 1.64 1.31 1rz4A1 LEU 109 HG -1.22 0.03 -0.03 -0.04 1.64 0.38 1rz4A1 LEU 109 HD13 -0.70 -0.00 -0.05 -0.04 0.93 0.14 1rz4A1 LEU 109 HD23 -0.63 -0.01 -0.06 -0.04 0.89 0.15 1rz4A1 GLU 110 H -0.07 0.70 0.01 -0.55 8.60 8.70 1rz4A1 GLU 110 HA 0.03 0.04 0.39 -0.75 4.29 3.99 1rz4A1 GLU 110 HB2 0.05 0.05 0.10 -0.04 2.09 2.25 1rz4A1 GLU 110 HB3 0.06 -0.06 -0.01 -0.04 1.99 1.94 1rz4A1 GLU 110 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 1rz4A1 GLU 110 HG3 -0.02 0.28 0.02 -0.04 2.34 2.57 1rz4A1 THR 111 H 0.03 0.55 -0.27 -0.55 8.28 8.03 1rz4A1 THR 111 HA 0.01 0.08 0.55 -0.75 4.39 4.28 1rz4A1 THR 111 HB 0.23 -0.08 0.13 -0.04 4.32 4.56 1rz4A1 THR 111 HG23 0.06 0.00 0.00 -0.04 1.22 1.25 1rz4A1 CYS 112 H -0.08 0.37 -0.96 -0.55 8.50 7.28 1rz4A1 CYS 112 HA -0.71 0.11 0.27 -0.75 4.58 3.51 1rz4A1 CYS 112 HB2 -0.37 0.08 -0.20 -0.04 2.97 2.44 1rz4A1 CYS 112 HB3 -0.74 -0.11 0.20 -0.04 2.97 2.28 1rz4A1 HIS 113 H -0.12 0.62 -0.24 -0.55 8.41 8.13 1rz4A1 HIS 113 HA -0.22 0.09 0.72 -0.75 4.63 4.46 1rz4A1 HIS 113 HB2 -0.09 0.04 0.17 -0.04 3.26 3.34 1rz4A1 HIS 113 HB3 -0.06 -0.18 0.11 -0.04 3.20 3.02 1rz4A1 HIS 113 HD2 -0.05 -0.08 0.01 -0.04 6.97 6.80 1rz4A1 HIS 113 HE1 -0.05 -0.02 0.01 -0.04 7.75 7.65 1rz4A1 PHE 114 H -0.43 0.43 -0.13 -0.55 8.34 7.66 1rz4A1 PHE 114 HA -0.01 0.09 0.31 -0.75 4.62 4.26 1rz4A1 PHE 114 HB2 0.07 -0.03 0.04 -0.04 3.15 3.19 1rz4A1 PHE 114 HB3 0.18 0.07 -0.07 -0.04 3.06 3.19 1rz4A1 PHE 114 HD2 -0.11 -0.04 -0.07 -0.04 7.28 7.02 1rz4A1 PHE 114 HE2 -0.11 0.04 0.01 -0.04 7.38 7.28 1rz4A1 PHE 114 HZ -0.40 0.05 0.02 -0.04 7.32 6.94 1rz4A1 GLN 115 H 0.19 0.13 -0.05 -0.55 8.47 8.20 1rz4A1 GLN 115 HA 0.31 0.17 0.42 -0.75 4.36 4.51 1rz4A1 GLN 115 HB2 0.10 -0.04 0.10 -0.04 2.15 2.27 1rz4A1 GLN 115 HB3 0.09 0.02 -0.06 -0.04 2.02 2.04 1rz4A1 GLN 115 HG2 0.02 -0.01 0.03 -0.04 2.40 2.41 1rz4A1 GLN 115 HG3 0.11 0.08 0.06 -0.04 2.39 2.60 1rz4A1 GLN 115 HE21 -0.01 0.02 0.03 -0.04 6.97 6.96 1rz4A1 GLN 115 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.61 1rz4A1 ALA 116 H 0.13 0.08 -0.30 -0.55 8.40 7.76 1rz4A1 ALA 116 HA 0.08 0.03 0.35 -0.75 4.34 4.04 1rz4A1 ALA 116 HB3 0.05 0.04 0.03 -0.04 1.41 1.50 1rz4A1 PHE 117 H 0.18 0.36 -0.39 -0.55 8.34 7.93 1rz4A1 PHE 117 HA -0.14 -0.00 0.37 -0.75 4.62 4.09 1rz4A1 PHE 117 HB2 -0.15 0.02 -0.07 -0.04 3.15 2.91 1rz4A1 PHE 117 HB3 -0.31 0.15 0.14 -0.04 3.06 3.01 1rz4A1 PHE 117 HD2 -1.05 0.05 -0.06 -0.04 7.28 6.18 1rz4A1 PHE 117 HE2 -0.82 -0.02 -0.12 -0.04 7.38 6.38 1rz4A1 PHE 117 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.06 1rz4A1 TRP 118 H 0.10 0.56 -0.02 -0.55 7.97 8.07 1rz4A1 TRP 118 HA -0.23 0.02 0.40 -0.75 4.62 4.06 1rz4A1 TRP 118 HB2 0.05 0.06 0.16 -0.04 3.23 3.45 1rz4A1 TRP 118 HB3 0.00 -0.02 0.04 -0.04 3.23 3.22 1rz4A1 TRP 118 HD1 0.13 0.01 -0.11 -0.04 7.22 7.21 1rz4A1 TRP 118 HE1 -0.03 0.00 -0.13 -0.04 10.20 10.00 1rz4A1 TRP 118 HE3 -0.01 -0.01 0.05 -0.04 7.59 7.57 1rz4A1 TRP 118 HZ2 -0.12 0.00 -0.14 -0.04 7.44 7.15 1rz4A1 TRP 118 HZ3 0.12 -0.08 -0.00 -0.04 7.13 7.12 1rz4A1 TRP 118 HH2 0.02 0.02 0.05 -0.04 7.19 7.24 1rz4A1 GLN 119 H 0.15 0.44 -0.29 -0.55 8.47 8.22 1rz4A1 GLN 119 HA 0.09 0.02 0.42 -0.75 4.36 4.13 1rz4A1 ALA 120 H -0.01 0.61 -0.08 -0.55 8.40 8.37 1rz4A1 ALA 120 HA 0.04 -0.03 0.40 -0.75 4.34 4.00 1rz4A1 ALA 120 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 1rz4A1 LEU 121 H -0.19 0.36 -0.52 -0.55 8.37 7.48 1rz4A1 LEU 121 HA -0.17 -0.06 0.46 -0.75 4.35 3.82 1rz4A1 LEU 121 HB2 -0.84 0.06 0.01 -0.04 1.64 0.83 1rz4A1 LEU 121 HB3 -0.15 0.14 0.17 -0.04 1.64 1.76 1rz4A1 LEU 121 HG 0.01 -0.07 -0.43 -0.04 1.64 1.11 1rz4A1 LEU 121 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.64 1rz4A1 LEU 121 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1rz4A1 ASP 122 H -0.03 0.15 0.16 -0.55 8.40 8.14 1rz4A1 ASP 122 HA 0.01 0.08 0.48 -0.75 4.63 4.45 1rz4A1 ASP 122 HB2 0.00 0.07 0.14 -0.04 2.71 2.89 1rz4A1 ASP 122 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 1rz4A1 GLU 123 H 0.04 0.44 0.25 -0.55 8.60 8.79 1rz4A1 GLU 123 HA 0.08 0.04 0.25 -0.75 4.29 3.90 1rz4A1 GLU 123 HB2 0.05 -0.08 0.11 -0.04 2.09 2.13 1rz4A1 GLU 123 HB3 0.06 -0.03 -0.01 -0.04 1.99 1.98 1rz4A1 GLU 123 HG2 0.14 -0.03 0.07 -0.04 2.34 2.48 1rz4A1 GLU 123 HG3 0.10 0.28 0.15 -0.04 2.34 2.84 1rz4A1 ASN 124 H 0.02 0.04 -0.41 -0.55 8.53 7.63 1rz4A1 ASN 124 HA 0.02 0.16 0.50 -0.75 4.76 4.70 1rz4A1 ASN 124 HB2 0.02 -0.01 0.00 -0.04 2.88 2.85 1rz4A1 ASN 124 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 1rz4A1 ASN 124 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1rz4A1 ASN 124 HD22 0.01 -0.01 0.04 -0.04 7.74 7.75 1rz4A1 ASP 126 HA -0.00 0.03 0.12 -0.75 4.63 4.02 1rz4A1 ASP 126 HB2 -0.01 -0.06 0.16 -0.04 2.71 2.76 1rz4A1 ASP 126 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.59 1rz4A1 LEU 127 H -0.03 0.19 0.15 -0.55 8.37 8.14 1rz4A1 LEU 127 HA -0.03 0.03 0.37 -0.75 4.35 3.97 1rz4A1 LEU 127 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 1rz4A1 LEU 127 HB3 -0.06 0.02 0.01 -0.04 1.64 1.58 1rz4A1 LEU 127 HG -0.01 0.00 0.10 -0.04 1.64 1.68 1rz4A1 LEU 127 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 1rz4A1 LEU 127 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1rz4A1 LEU 128 H -0.07 0.16 -0.34 -0.55 8.37 7.58 1rz4A1 LEU 128 HA -0.20 0.10 0.50 -0.75 4.35 4.00 1rz4A1 LEU 128 HB2 -0.05 0.08 -0.00 -0.04 1.64 1.63 1rz4A1 LEU 128 HB3 -0.07 0.01 0.00 -0.04 1.64 1.54 1rz4A1 LEU 128 HG -0.16 -0.08 -0.02 -0.04 1.64 1.34 1rz4A1 LEU 128 HD13 -0.04 0.04 -0.09 -0.04 0.93 0.80 1rz4A1 LEU 128 HD23 -0.73 -0.00 -0.07 -0.04 0.89 0.05 1rz4A1 GLU 129 H -0.02 0.27 -0.24 -0.55 8.60 8.07 1rz4A1 GLU 129 HA 0.02 0.05 0.30 -0.75 4.29 3.90 1rz4A1 GLU 129 HB2 0.00 0.11 0.07 -0.04 2.09 2.23 1rz4A1 GLU 129 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1rz4A1 GLU 129 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1rz4A1 GLU 129 HG3 0.00 0.00 -0.06 -0.04 2.34 2.25 1rz4A1 GLY 130 H -0.01 0.18 -0.31 -0.55 8.43 7.75 1rz4A1 GLY 130 HA2 0.01 0.09 0.50 -0.51 4.01 4.10 1rz4A1 GLY 130 HA3 0.01 -0.05 0.24 -0.51 4.01 3.70 1rz4A1 ILE 131 H -0.00 0.27 -0.40 -0.55 8.25 7.57 1rz4A1 ILE 131 HA 0.03 0.10 0.64 -0.75 4.18 4.19 1rz4A1 ILE 131 HB -0.02 0.01 0.23 -0.04 1.89 2.07 1rz4A1 ILE 131 HG12 0.00 -0.05 -0.02 -0.04 1.49 1.38 1rz4A1 ILE 131 HG13 -0.04 0.14 0.09 -0.04 1.21 1.36 1rz4A1 ILE 131 HG23 0.15 -0.01 -0.06 -0.04 0.93 0.96 1rz4A1 ILE 131 HD13 -0.12 -0.05 -0.03 -0.04 0.88 0.65 1rz4A1 THR 132 H 0.03 0.60 0.20 -0.55 8.28 8.56 1rz4A1 THR 132 HA 0.06 -0.08 0.36 -0.75 4.39 3.98 1rz4A1 THR 132 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1rz4A1 THR 132 HG23 0.03 -0.04 -0.07 -0.04 1.22 1.10 1rz4A1 GLY 133 H 0.09 0.09 0.21 -0.55 8.43 8.28 1rz4A1 GLY 133 HA2 0.10 -0.07 0.38 -0.51 4.01 3.91 1rz4A1 GLY 133 HA3 0.06 0.17 0.43 -0.51 4.01 4.16 1rz4A1 PHE 134 H 0.23 0.52 -0.22 -0.55 8.34 8.32 1rz4A1 PHE 134 HA 0.02 0.09 0.30 -0.75 4.62 4.29 1rz4A1 PHE 134 HB2 0.03 0.17 0.12 -0.04 3.15 3.42 1rz4A1 PHE 134 HB3 0.07 -0.06 0.14 -0.04 3.06 3.17 1rz4A1 PHE 134 HD2 0.06 0.01 -0.13 -0.04 7.28 7.17 1rz4A1 PHE 134 HE2 0.05 0.06 -0.05 -0.04 7.38 7.41 1rz4A1 PHE 134 HZ 0.06 -0.01 -0.07 -0.04 7.32 7.26 1rz4A1 GLU 135 H 0.29 0.11 -0.09 -0.55 8.60 8.37 1rz4A1 GLU 135 HA 0.21 0.10 0.42 -0.75 4.29 4.25 1rz4A1 GLU 135 HB2 0.22 -0.06 0.07 -0.04 2.09 2.28 1rz4A1 GLU 135 HB3 0.30 0.09 0.01 -0.04 1.99 2.35 1rz4A1 GLU 135 HG2 0.30 0.05 0.02 -0.04 2.34 2.67 1rz4A1 GLU 135 HG3 0.53 0.03 0.01 -0.04 2.34 2.87 1rz4A1 ASP 136 H 0.15 0.07 -0.22 -0.55 8.40 7.85 1rz4A1 ASP 136 HA 0.21 0.09 0.51 -0.75 4.63 4.68 1rz4A1 ASP 136 HB2 0.20 0.06 0.12 -0.04 2.71 3.05 1rz4A1 ASP 136 HB3 0.48 0.04 0.03 -0.04 2.70 3.20 1rz4A1 SER 137 H 0.01 0.57 -0.11 -0.55 8.46 8.38 1rz4A1 SER 137 HA 0.04 0.03 0.50 -0.75 4.49 4.31 1rz4A1 SER 137 HB2 -0.19 0.09 0.21 -0.04 3.95 4.01 1rz4A1 SER 137 HB3 -0.13 0.11 0.13 -0.04 3.93 4.00 1rz4A1 VAL 138 H -0.26 0.45 -0.13 -0.55 8.24 7.76 1rz4A1 VAL 138 HA -0.26 0.06 0.41 -0.75 4.13 3.59 1rz4A1 VAL 138 HB -0.12 0.17 0.15 -0.04 2.12 2.28 1rz4A1 VAL 138 HG13 -0.52 -0.02 -0.13 -0.04 0.97 0.25 1rz4A1 VAL 138 HG23 -0.75 0.04 -0.00 -0.04 0.95 0.21 1rz4A1 ARG 139 H -0.12 0.36 -0.26 -0.55 8.46 7.89 1rz4A1 ARG 139 HA -0.33 -0.01 0.44 -0.75 4.34 3.69 1rz4A1 ARG 139 HB2 -0.91 0.14 0.20 -0.04 1.90 1.29 1rz4A1 ARG 139 HB3 -1.75 -0.06 0.06 -0.04 1.80 0.01 1rz4A1 ARG 139 HG2 -0.38 0.01 0.09 -0.04 1.67 1.35 1rz4A1 ARG 139 HG3 -0.04 0.16 0.12 -0.04 1.67 1.87 1rz4A1 ARG 139 HD2 -0.19 -0.12 -0.02 -0.04 3.22 2.85 1rz4A1 ARG 139 HD3 -1.11 -0.06 0.02 -0.04 3.22 2.03 1rz4A1 LYS 140 H -0.04 0.46 -0.23 -0.55 8.42 8.05 1rz4A1 LYS 140 HA 0.25 -0.01 0.46 -0.75 4.32 4.26 1rz4A1 LYS 140 HB2 0.11 0.26 0.23 -0.04 1.87 2.43 1rz4A1 LYS 140 HB3 0.20 -0.05 0.06 -0.04 1.79 1.96 1rz4A1 LYS 140 HG2 0.53 -0.06 0.05 -0.04 1.46 1.94 1rz4A1 LYS 140 HG3 0.49 0.17 0.10 -0.04 1.46 2.18 1rz4A1 LYS 140 HD2 0.15 -0.07 -0.00 -0.04 1.69 1.73 1rz4A1 LYS 140 HD3 0.12 0.02 0.05 -0.04 1.68 1.84 1rz4A1 LYS 140 HE2 0.12 0.06 0.03 -0.04 2.99 3.16 1rz4A1 LYS 140 HE3 0.11 -0.03 0.02 -0.04 2.99 3.05 1rz4A1 PHE 141 H 0.04 0.43 -0.17 -0.55 8.34 8.09 1rz4A1 PHE 141 HA -0.05 0.06 0.42 -0.75 4.62 4.30 1rz4A1 PHE 141 HB2 -0.15 0.16 0.03 -0.04 3.15 3.15 1rz4A1 PHE 141 HB3 -0.22 0.14 0.18 -0.04 3.06 3.13 1rz4A1 PHE 141 HD2 -0.13 0.03 -0.11 -0.04 7.28 7.03 1rz4A1 PHE 141 HE2 0.09 0.15 0.00 -0.04 7.38 7.58 1rz4A1 PHE 141 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 1rz4A1 ILE 142 H -0.30 0.52 -0.08 -0.55 8.25 7.85 1rz4A1 ILE 142 HA -0.96 -0.01 0.41 -0.75 4.18 2.87 1rz4A1 ILE 142 HB -0.47 0.14 0.19 -0.04 1.89 1.70 1rz4A1 ILE 142 HG12 -2.05 -0.09 0.02 -0.04 1.49 -0.68 1rz4A1 ILE 142 HG13 -0.54 0.22 0.07 -0.04 1.21 0.92 1rz4A1 ILE 142 HG23 -0.76 -0.01 -0.07 -0.04 0.93 0.05 1rz4A1 ILE 142 HD13 -0.15 -0.02 -0.08 -0.04 0.88 0.59 1rz4A1 CYS 143 H -0.27 0.67 -0.14 -0.55 8.50 8.20 1rz4A1 CYS 143 HA 0.02 -0.04 0.48 -0.75 4.58 4.28 1rz4A1 CYS 143 HB2 -0.48 0.14 0.16 -0.04 2.97 2.74 1rz4A1 CYS 143 HB3 -1.07 -0.04 0.05 -0.04 2.97 1.87 1rz4A1 HIS 144 H -0.07 0.44 -0.33 -0.55 8.41 7.90 1rz4A1 HIS 144 HA -0.01 -0.00 0.48 -0.75 4.63 4.34 1rz4A1 HIS 144 HB2 0.03 -0.04 0.15 -0.04 3.26 3.37 1rz4A1 HIS 144 HB3 -0.10 0.23 0.32 -0.04 3.20 3.61 1rz4A1 HIS 144 HD2 -0.05 0.00 0.03 -0.04 6.97 6.91 1rz4A1 HIS 144 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.65 1rz4A1 VAL 145 H -0.31 0.52 -0.05 -0.55 8.24 7.84 1rz4A1 VAL 145 HA -0.34 0.06 0.47 -0.75 4.13 3.56 1rz4A1 VAL 145 HB -0.15 0.09 0.19 -0.04 2.12 2.21 1rz4A1 VAL 145 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.85 1rz4A1 VAL 145 HG23 -0.49 0.06 0.06 -0.04 0.95 0.55 1rz4A1 VAL 146 H -0.14 0.67 -0.04 -0.55 8.24 8.18 1rz4A1 VAL 146 HA 0.07 -0.05 0.39 -0.75 4.13 3.78 1rz4A1 VAL 146 HB -0.09 0.10 0.16 -0.04 2.12 2.25 1rz4A1 VAL 146 HG13 -0.68 -0.02 -0.21 -0.04 0.97 0.02 1rz4A1 VAL 146 HG23 -0.23 0.03 0.02 -0.04 0.95 0.73 1rz4A1 GLY 147 H 0.01 0.62 -0.24 -0.55 8.43 8.27 1rz4A1 GLY 147 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 1rz4A1 GLY 147 HA3 0.14 0.06 0.30 -0.51 4.01 4.01 1rz4A1 ILE 148 H -0.12 0.25 -0.63 -0.55 8.25 7.20 1rz4A1 ILE 148 HA -0.07 0.12 0.75 -0.75 4.18 4.22 1rz4A1 ILE 148 HB -0.20 0.10 0.16 -0.04 1.89 1.91 1rz4A1 ILE 148 HG12 -0.08 -0.07 -0.03 -0.04 1.49 1.26 1rz4A1 ILE 148 HG13 -0.22 0.08 -0.05 -0.04 1.21 0.98 1rz4A1 ILE 148 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1rz4A1 ILE 148 HD13 -0.27 -0.03 -0.15 -0.04 0.88 0.39 1rz4A1 THR 149 H -0.04 0.39 0.09 -0.55 8.28 8.17 1rz4A1 THR 149 HA -0.12 0.22 0.96 -0.75 4.39 4.70 1rz4A1 THR 149 HB -0.24 -0.12 0.14 -0.04 4.32 4.06 1rz4A1 THR 149 HG23 -0.09 0.00 -0.03 -0.04 1.22 1.06 1rz4A1 TYR 150 H 0.02 0.53 -0.03 -0.55 8.29 8.26 1rz4A1 TYR 150 HA -0.12 0.13 1.03 -0.75 4.56 4.84 1rz4A1 TYR 150 HB2 -0.29 0.16 -0.05 -0.04 3.06 2.84 1rz4A1 TYR 150 HB3 -0.21 -0.07 -0.19 -0.04 2.98 2.48 1rz4A1 TYR 150 HD2 -0.13 0.12 0.02 -0.04 7.15 7.12 1rz4A1 TYR 150 HE2 -0.06 -0.05 -0.01 -0.04 6.85 6.69 1rz4A1 GLN 151 H -0.02 0.04 0.20 -0.55 8.47 8.15 1rz4A1 GLN 151 HA -0.22 0.22 0.83 -0.75 4.36 4.44 1rz4A1 GLN 151 HB2 0.01 -0.10 0.18 -0.04 2.15 2.20 1rz4A1 GLN 151 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.98 1rz4A1 GLN 151 HG2 -0.05 0.05 -0.29 -0.04 2.40 2.06 1rz4A1 GLN 151 HG3 -0.07 0.08 -0.21 -0.04 2.39 2.15 1rz4A1 GLN 151 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1rz4A1 GLN 151 HE22 -0.05 0.13 -0.07 -0.04 7.69 7.65 1rz4A1 HIS 152 H 0.07 0.12 0.28 -0.55 8.41 8.33 1rz4A1 HIS 152 HA -0.09 0.35 0.84 -0.75 4.63 4.98 1rz4A1 HIS 152 HB2 0.02 -0.06 0.05 -0.04 3.26 3.23 1rz4A1 HIS 152 HB3 0.02 -0.04 -0.06 -0.04 3.20 3.07 1rz4A1 HIS 152 HD2 0.07 -0.04 -0.09 -0.04 6.97 6.87 1rz4A1 HIS 152 HE1 0.21 0.00 -0.06 -0.04 7.75 7.86 1rz4A1 ILE 153 H 0.01 0.42 0.19 -0.55 8.25 8.32 1rz4A1 ILE 153 HA 0.03 0.08 0.71 -0.75 4.18 4.24 1rz4A1 ILE 153 HB -0.45 0.11 -0.22 -0.04 1.89 1.29 1rz4A1 ILE 153 HG12 -0.22 0.09 -0.16 -0.04 1.49 1.15 1rz4A1 ILE 153 HG13 -0.25 -0.08 0.09 -0.04 1.21 0.94 1rz4A1 ILE 153 HG23 -0.39 0.03 -0.15 -0.04 0.93 0.38 1rz4A1 ILE 153 HD13 -0.91 0.02 -0.11 -0.04 0.88 -0.15 1rz4A1 ASP 154 H 0.01 0.17 0.14 -0.55 8.40 8.17 1rz4A1 ASP 154 HA 0.05 0.07 0.49 -0.75 4.63 4.49 1rz4A1 ASP 154 HB2 0.05 0.11 0.16 -0.04 2.71 2.99 1rz4A1 ASP 154 HB3 0.04 -0.04 0.15 -0.04 2.70 2.81 1rz4A1 ARG 155 H 0.07 0.19 0.23 -0.55 8.46 8.40 1rz4A1 ARG 155 HA 0.05 0.17 0.39 -0.75 4.34 4.20 1rz4A1 ARG 155 HB2 0.06 0.06 0.15 -0.04 1.90 2.13 1rz4A1 ARG 155 HB3 0.07 -0.05 0.09 -0.04 1.80 1.87 1rz4A1 ARG 155 HG2 0.07 -0.01 -0.08 -0.04 1.67 1.61 1rz4A1 ARG 155 HG3 0.07 0.07 -0.01 -0.04 1.67 1.76 1rz4A1 ARG 155 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 1rz4A1 ARG 155 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 1rz4A1 TRP 156 H 0.26 0.05 -0.10 -0.55 7.97 7.63 1rz4A1 TRP 156 HA -0.01 0.13 0.38 -0.75 4.62 4.35 1rz4A1 TRP 156 HB2 -0.01 -0.00 0.08 -0.04 3.23 3.26 1rz4A1 TRP 156 HB3 -0.01 -0.03 0.02 -0.04 3.23 3.17 1rz4A1 TRP 156 HD1 -0.02 0.01 0.06 -0.04 7.22 7.24 1rz4A1 TRP 156 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.15 1rz4A1 TRP 156 HE3 -0.00 -0.03 -0.01 -0.04 7.59 7.50 1rz4A1 TRP 156 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 1rz4A1 TRP 156 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1rz4A1 TRP 156 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1rz4A1 LEU 157 H 0.10 -0.01 -0.35 -0.55 8.37 7.57 1rz4A1 LEU 157 HA -0.15 0.05 0.38 -0.75 4.35 3.88 1rz4A1 LEU 157 HB2 -0.05 -0.07 0.08 -0.04 1.64 1.56 1rz4A1 LEU 157 HB3 -0.05 0.09 0.09 -0.04 1.64 1.73 1rz4A1 LEU 157 HG -0.10 0.11 -0.27 -0.04 1.64 1.34 1rz4A1 LEU 157 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 1rz4A1 LEU 157 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1rz4A1 LEU 158 H -0.04 0.43 -0.20 -0.55 8.37 8.02 1rz4A1 LEU 158 HA -0.14 0.07 0.37 -0.75 4.35 3.90 1rz4A1 LEU 158 HB2 -0.15 -0.02 -0.01 -0.04 1.64 1.42 1rz4A1 LEU 158 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 1rz4A1 LEU 158 HG 0.03 0.02 -0.20 -0.04 1.64 1.46 1rz4A1 LEU 158 HD13 -0.15 0.01 -0.00 -0.04 0.93 0.74 1rz4A1 LEU 158 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 1rz4A1 ALA 159 H 0.05 0.31 -0.25 -0.55 8.40 7.96 1rz4A1 ALA 159 HA -0.02 0.05 0.32 -0.75 4.34 3.94 1rz4A1 ALA 159 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 1rz4A1 GLU 160 H -0.02 0.35 -0.35 -0.55 8.60 8.03 1rz4A1 GLU 160 HA -0.07 -0.08 0.35 -0.75 4.29 3.74 1rz4A1 GLU 160 HB2 -0.10 0.23 0.18 -0.04 2.09 2.37 1rz4A1 GLU 160 HB3 -0.09 -0.09 0.13 -0.04 1.99 1.90 1rz4A1 GLU 160 HG2 -0.17 0.38 0.10 -0.04 2.34 2.61 1rz4A1 GLU 160 HG3 -0.44 -0.12 -0.02 -0.04 2.34 1.72 1rz4A1 LEU 162 HA -0.14 -0.08 0.26 -0.75 4.35 3.64 1rz4A1 LEU 162 HB2 -0.23 -0.04 -0.01 -0.04 1.64 1.33 1rz4A1 LEU 162 HB3 -0.46 -0.08 0.09 -0.04 1.64 1.15 1rz4A1 LEU 162 HG -0.16 0.25 0.11 -0.04 1.64 1.80 1rz4A1 LEU 162 HD13 -0.14 -0.04 -0.05 -0.04 0.93 0.66 1rz4A1 LEU 162 HD23 -0.39 -0.02 0.06 -0.04 0.89 0.49 1rz4A1 GLY 163 H -0.52 0.53 0.39 -0.55 8.43 8.28 1rz4A1 GLY 163 HA2 -1.62 -0.05 0.37 -0.51 4.01 2.19 1rz4A1 GLY 163 HA3 -1.79 0.10 0.82 -0.51 4.01 2.63 1rz4A1 ASP 164 H -0.26 0.30 0.14 -0.55 8.40 8.04 1rz4A1 ASP 164 HA -0.06 -0.06 0.15 -0.75 4.63 3.91 1rz4A1 ASP 164 HB2 -0.07 -0.05 -0.09 -0.04 2.71 2.46 1rz4A1 ASP 164 HB3 -0.11 0.17 0.03 -0.04 2.70 2.74 1rz4A1 LEU 165 H -0.09 0.33 -0.13 -0.55 8.37 7.94 1rz4A1 LEU 165 HA -0.05 0.13 0.54 -0.75 4.35 4.21 1rz4A1 LEU 165 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1rz4A1 LEU 165 HB3 0.03 -0.17 -0.02 -0.04 1.64 1.44 1rz4A1 LEU 165 HG -0.21 0.14 -0.39 -0.04 1.64 1.14 1rz4A1 LEU 165 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.66 1rz4A1 LEU 165 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.62 1rz4A1 SER 166 H 0.01 0.08 0.15 -0.55 8.46 8.15 1rz4A1 SER 166 HA 0.01 0.17 0.50 -0.75 4.49 4.42 1rz4A1 SER 166 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 1rz4A1 SER 166 HB3 0.01 0.15 0.14 -0.04 3.93 4.18 1rz4A1 ASP 167 H 0.01 0.18 0.15 -0.55 8.40 8.18 1rz4A1 ASP 167 HA 0.04 0.15 0.36 -0.75 4.63 4.42 1rz4A1 ASP 167 HB2 -0.01 0.03 0.12 -0.04 2.71 2.80 1rz4A1 ASP 167 HB3 0.00 -0.02 0.07 -0.04 2.70 2.72 1rz4A1 SER 168 H 0.02 0.03 -0.17 -0.55 8.46 7.79 1rz4A1 SER 168 HA 0.02 0.13 0.38 -0.75 4.49 4.27 1rz4A1 SER 168 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 1rz4A1 SER 168 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 1rz4A1 GLN 169 H 0.04 0.01 -0.29 -0.55 8.47 7.68 1rz4A1 GLN 169 HA 0.07 0.11 0.44 -0.75 4.36 4.22 1rz4A1 GLN 169 HB2 0.07 -0.04 0.11 -0.04 2.15 2.24 1rz4A1 GLN 169 HB3 0.15 0.11 0.01 -0.04 2.02 2.24 1rz4A1 GLN 169 HG2 0.06 0.07 0.01 -0.04 2.40 2.50 1rz4A1 GLN 169 HG3 0.04 -0.13 0.02 -0.04 2.39 2.28 1rz4A1 GLN 169 HE21 0.02 0.06 0.02 -0.04 6.97 7.02 1rz4A1 GLN 169 HE22 0.04 0.01 0.01 -0.04 7.69 7.70 1rz4A1 LEU 170 H 0.09 0.45 -0.25 -0.55 8.37 8.12 1rz4A1 LEU 170 HA 0.23 0.06 0.32 -0.75 4.35 4.21 1rz4A1 LEU 170 HB2 0.09 0.01 -0.02 -0.04 1.64 1.68 1rz4A1 LEU 170 HB3 0.09 0.08 0.09 -0.04 1.64 1.86 1rz4A1 LEU 170 HG 0.14 0.04 -0.30 -0.04 1.64 1.47 1rz4A1 LEU 170 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.92 1rz4A1 LEU 170 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.86 1rz4A1 LYS 171 H 0.08 0.37 -0.31 -0.55 8.42 8.01 1rz4A1 LYS 171 HA 0.09 0.02 0.33 -0.75 4.32 4.01 1rz4A1 LYS 171 HB2 0.03 0.19 0.11 -0.04 1.87 2.16 1rz4A1 LYS 171 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1rz4A1 LYS 171 HG2 0.05 0.20 0.11 -0.04 1.46 1.78 1rz4A1 LYS 171 HG3 0.03 -0.14 -0.01 -0.04 1.46 1.29 1rz4A1 LYS 171 HD2 0.06 0.05 0.03 -0.04 1.69 1.78 1rz4A1 LYS 171 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.58 1rz4A1 LYS 171 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1rz4A1 LYS 171 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1rz4A1 VAL 172 H 0.04 0.24 -0.45 -0.55 8.24 7.52 1rz4A1 VAL 172 HA -0.13 -0.01 0.42 -0.75 4.13 3.66 1rz4A1 VAL 172 HB -0.16 0.23 0.17 -0.04 2.12 2.31 1rz4A1 VAL 172 HG13 -0.52 -0.03 -0.11 -0.04 0.97 0.27 1rz4A1 VAL 172 HG23 -0.07 0.00 0.07 -0.04 0.95 0.90 1rz4A1 TRP 173 H 0.20 0.31 -0.15 -0.55 7.97 7.78 1rz4A1 TRP 173 HA 0.01 0.03 0.38 -0.75 4.62 4.29 1rz4A1 TRP 173 HB2 0.06 0.11 0.14 -0.04 3.23 3.49 1rz4A1 TRP 173 HB3 0.03 -0.02 0.10 -0.04 3.23 3.30 1rz4A1 TRP 173 HD1 0.00 0.14 -0.02 -0.04 7.22 7.31 1rz4A1 TRP 173 HE1 -0.01 -0.07 -0.03 -0.04 10.20 10.05 1rz4A1 TRP 173 HE3 0.17 0.01 -0.02 -0.04 7.59 7.70 1rz4A1 TRP 173 HZ2 0.01 -0.10 0.03 -0.04 7.44 7.34 1rz4A1 TRP 173 HZ3 0.14 0.00 -0.07 -0.04 7.13 7.16 1rz4A1 TRP 173 HH2 0.02 0.08 0.04 -0.04 7.19 7.29 1rz4A1 SER 175 HA -0.03 -0.10 0.36 -0.75 4.49 3.97 1rz4A1 SER 175 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.99 1rz4A1 SER 175 HB3 -0.10 0.16 0.17 -0.04 3.93 4.12 1rz4A1 LYS 176 H -0.17 0.48 -0.87 -0.55 8.42 7.30 1rz4A1 LYS 176 HA -0.29 -0.03 0.42 -0.75 4.32 3.67 1rz4A1 LYS 176 HB2 -0.42 0.05 0.11 -0.04 1.87 1.56 1rz4A1 LYS 176 HB3 -0.19 0.10 0.13 -0.04 1.79 1.79 1rz4A1 LYS 176 HG2 -0.84 0.01 -0.10 -0.04 1.46 0.49 1rz4A1 LYS 176 HG3 -0.41 -0.07 0.08 -0.04 1.46 1.02 1rz4A1 LYS 176 HD2 -0.62 -0.03 -0.01 -0.04 1.69 0.99 1rz4A1 LYS 176 HD3 -0.17 0.02 -0.02 -0.04 1.68 1.47 1rz4A1 LYS 176 HE2 -0.28 0.01 -0.00 -0.04 2.99 2.67 1rz4A1 LYS 176 HE3 -0.26 -0.04 0.01 -0.04 2.99 2.65 1rz4A1 TYR 177 H -0.26 0.36 0.15 -0.55 8.29 7.98 1rz4A1 TYR 177 HA -0.34 0.20 0.96 -0.75 4.56 4.63 1rz4A1 TYR 177 HB2 -2.01 0.02 0.07 -0.04 3.06 1.10 1rz4A1 TYR 177 HB3 -1.00 0.00 0.15 -0.04 2.98 2.09 1rz4A1 TYR 177 HD2 -0.29 0.14 0.03 -0.04 7.15 6.99 1rz4A1 TYR 177 HE2 0.18 -0.03 -0.03 -0.04 6.85 6.93 1rz4A1 GLY 178 H -0.18 0.30 -0.31 -0.55 8.43 7.69 1rz4A1 GLY 178 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1rz4A1 GLY 178 HA3 -0.01 0.02 0.41 -0.51 4.01 3.93 1rz4A1 TRP 179 H 0.03 0.06 -0.21 -0.55 7.97 7.31 1rz4A1 TRP 179 HA 0.09 0.25 0.75 -0.75 4.62 4.95 1rz4A1 TRP 179 HB2 0.07 -0.06 -0.11 -0.04 3.23 3.09 1rz4A1 TRP 179 HB3 0.04 -0.02 -0.12 -0.04 3.23 3.09 1rz4A1 TRP 179 HD1 0.01 0.11 -0.14 -0.04 7.22 7.16 1rz4A1 TRP 179 HE1 -0.03 0.06 0.01 -0.04 10.20 10.20 1rz4A1 TRP 179 HE3 0.03 -0.05 -0.13 -0.04 7.59 7.39 1rz4A1 TRP 179 HZ2 -0.21 0.08 0.02 -0.04 7.44 7.28 1rz4A1 TRP 179 HZ3 -0.11 -0.04 -0.04 -0.04 7.13 6.91 1rz4A1 TRP 179 HH2 -0.36 -0.05 0.08 -0.04 7.19 6.82 1rz4A1 SER 180 H 0.31 0.32 0.22 -0.55 8.46 8.77 1rz4A1 SER 180 HA 0.16 0.16 0.87 -0.75 4.49 4.94 1rz4A1 SER 180 HB2 0.10 0.00 0.04 -0.04 3.95 4.06 1rz4A1 SER 180 HB3 0.14 0.06 -0.18 -0.04 3.93 3.90 1rz4A1 ALA 181 H 0.10 0.13 0.12 -0.55 8.40 8.21 1rz4A1 ALA 181 HA 0.11 0.09 0.50 -0.75 4.34 4.28 1rz4A1 ALA 181 HB3 0.07 0.01 -0.01 -0.04 1.41 1.43 1rz4A1 ASP 182 H 0.11 0.84 0.17 -0.55 8.40 8.97 1rz4A1 ASP 182 HA 0.05 0.15 0.87 -0.75 4.63 4.94 1rz4A1 GLU 183 H 0.03 0.12 0.02 -0.55 8.60 8.22 1rz4A1 GLU 183 HA 0.01 0.23 0.80 -0.75 4.29 4.56 1rz4A1 GLN 186 HA 0.05 -0.10 0.31 -0.75 4.36 3.87 1rz4A1 GLN 186 HB2 0.00 -0.05 0.00 -0.04 2.15 2.06 1rz4A1 GLN 186 HB3 0.10 0.02 -0.09 -0.04 2.02 2.00 1rz4A1 GLN 186 HG2 0.03 -0.07 -0.06 -0.04 2.40 2.25 1rz4A1 GLN 186 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1rz4A1 GLN 186 HE21 0.03 0.08 -0.08 -0.04 6.97 6.96 1rz4A1 GLN 186 HE22 0.03 -0.09 -0.09 -0.04 7.69 7.50 1rz4A1 ILE 187 H 0.05 0.51 0.18 -0.55 8.25 8.43 1rz4A1 ILE 187 HA 0.11 0.12 0.59 -0.75 4.18 4.26 1rz4A1 ILE 187 HB -0.10 0.01 0.04 -0.04 1.89 1.80 1rz4A1 ILE 187 HG12 0.08 0.01 -0.18 -0.04 1.49 1.36 1rz4A1 ILE 187 HG13 0.04 -0.15 -0.05 -0.04 1.21 1.01 1rz4A1 ILE 187 HG23 0.02 0.04 -0.39 -0.04 0.93 0.56 1rz4A1 ILE 187 HD13 0.06 0.02 -0.11 -0.04 0.88 0.80 1rz4A1 PHE 188 H 0.24 0.73 0.30 -0.55 8.34 9.06 1rz4A1 PHE 188 HA -0.29 0.00 0.60 -0.75 4.62 4.19 1rz4A1 PHE 188 HB2 0.05 -0.07 0.09 -0.04 3.15 3.18 1rz4A1 PHE 188 HB3 0.03 0.03 0.20 -0.04 3.06 3.28 1rz4A1 PHE 188 HD2 -0.23 -0.00 -0.07 -0.04 7.28 6.94 1rz4A1 PHE 188 HE2 -0.05 -0.03 -0.15 -0.04 7.38 7.11 1rz4A1 PHE 188 HZ -0.02 -0.13 -0.15 -0.04 7.32 6.98 1rz4A1 ILE 189 H -0.81 0.54 0.34 -0.55 8.25 7.77 1rz4A1 ILE 189 HA -0.78 0.16 0.86 -0.75 4.18 3.66 1rz4A1 ILE 189 HB -0.48 -0.01 -0.30 -0.04 1.89 1.06 1rz4A1 ILE 189 HG12 -0.56 0.03 -0.38 -0.04 1.49 0.54 1rz4A1 ILE 189 HG13 -0.65 -0.06 -0.34 -0.04 1.21 0.12 1rz4A1 ILE 189 HG23 -0.52 0.04 -0.20 -0.04 0.93 0.21 1rz4A1 ILE 189 HD13 -1.84 0.01 -0.26 -0.04 0.88 -1.24 1rz4A1 CYS 190 H -0.69 0.47 0.39 -0.55 8.50 8.12 1rz4A1 CYS 190 HA -0.41 0.08 0.83 -0.75 4.58 4.34 1rz4A1 CYS 190 HB2 -0.17 0.20 -0.11 -0.04 2.97 2.84 1rz4A1 CYS 190 HB3 -0.20 0.13 0.14 -0.04 2.97 3.00 1rz4A1 SER 191 H -0.01 0.14 0.18 -0.55 8.46 8.23 1rz4A1 SER 191 HA 0.19 0.12 0.59 -0.75 4.49 4.64 1rz4A1 SER 191 HB2 0.12 -0.07 0.16 -0.04 3.95 4.11 1rz4A1 SER 191 HB3 0.24 0.11 0.13 -0.04 3.93 4.38 1rz4A1 GLN 192 H 0.07 0.14 0.19 -0.55 8.47 8.33 1rz4A1 GLN 192 HA 0.00 0.21 0.47 -0.75 4.36 4.28 1rz4A1 GLN 192 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 1rz4A1 GLN 192 HB3 0.04 -0.05 0.16 -0.04 2.02 2.12 1rz4A1 GLN 192 HG2 0.01 0.00 -0.28 -0.04 2.40 2.09 1rz4A1 GLN 192 HG3 0.00 0.05 0.02 -0.04 2.39 2.42 1rz4A1 GLN 192 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1rz4A1 GLN 192 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.68 1rz4A1 GLU 193 H 0.03 0.07 -0.02 -0.55 8.60 8.13 1rz4A1 GLU 193 HA 0.01 0.11 0.38 -0.75 4.29 4.04 1rz4A1 GLU 193 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 1rz4A1 GLU 193 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 1rz4A1 GLU 193 HG2 0.04 -0.16 0.02 -0.04 2.34 2.20 1rz4A1 GLU 193 HG3 0.03 0.10 -0.21 -0.04 2.34 2.23 1rz4A1 GLU 194 H 0.02 0.00 -0.57 -0.55 8.60 7.51 1rz4A1 GLU 194 HA 0.01 0.11 0.60 -0.75 4.29 4.27 1rz4A1 GLU 194 HB2 0.03 -0.10 0.05 -0.04 2.09 2.04 1rz4A1 GLU 194 HB3 0.01 0.02 0.11 -0.04 1.99 2.08 1rz4A1 GLU 194 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1rz4A1 GLU 194 HG3 0.00 0.16 -0.14 -0.04 2.34 2.32 1rz4A1 SER 195 H -0.02 0.25 -0.11 -0.55 8.46 8.04 1rz4A1 SER 195 HA -0.04 0.20 0.42 -0.75 4.49 4.33 1rz4A1 SER 195 HB2 -0.06 0.04 -0.07 -0.04 3.95 3.82 1rz4A1 SER 195 HB3 -0.07 0.04 -0.05 -0.04 3.93 3.81 1rz4A1 ILE 196 H -0.01 0.22 -0.31 -0.55 8.25 7.60 1rz4A1 ILE 196 HA -0.02 0.06 0.39 -0.75 4.18 3.86 1rz4A1 ILE 196 HB -0.01 -0.07 0.05 -0.04 1.89 1.83 1rz4A1 ILE 196 HG12 0.00 0.10 -0.02 -0.04 1.49 1.52 1rz4A1 ILE 196 HG13 -0.00 0.06 -0.26 -0.04 1.21 0.96 1rz4A1 ILE 196 HG23 -0.01 0.04 0.01 -0.04 0.93 0.93 1rz4A1 ILE 196 HD13 0.00 -0.05 -0.01 -0.04 0.88 0.78 1rz4A1 LYS 197 H -0.01 0.24 -0.52 -0.55 8.42 7.58 1rz4A1 LYS 197 HA 0.00 -0.02 0.44 -0.75 4.32 3.99 1rz4A1 LYS 197 HB2 0.00 0.16 0.07 -0.04 1.87 2.06 1rz4A1 LYS 197 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1rz4A1 LYS 197 HG2 0.01 -0.09 0.03 -0.04 1.46 1.37 1rz4A1 LYS 197 HG3 0.01 0.07 0.08 -0.04 1.46 1.58 1rz4A1 LYS 197 HD2 0.01 0.07 0.07 -0.04 1.69 1.80 1rz4A1 LYS 197 HD3 0.02 -0.04 0.02 -0.04 1.68 1.63 1rz4A1 LYS 197 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1rz4A1 LYS 197 HE3 0.02 0.02 0.05 -0.04 2.99 3.03 1rz4A1 PRO 198 HA -0.01 0.11 0.56 -0.51 4.44 4.59 1rz4A1 PRO 198 HB2 0.01 -0.04 0.02 -0.04 2.28 2.22 1rz4A1 PRO 198 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 1rz4A1 PRO 198 HG2 0.01 -0.01 0.19 -0.04 2.03 2.17 1rz4A1 PRO 198 HG3 0.01 -0.03 0.11 -0.04 2.03 2.08 1rz4A1 PRO 198 HD2 0.01 0.01 0.23 -0.04 3.68 3.88 1rz4A1 PRO 198 HD3 0.00 0.18 0.25 -0.04 3.65 4.04 1rz4A1 LYS 199 H -0.01 0.32 0.19 -0.55 8.42 8.37 1rz4A1 LYS 199 HA 0.02 0.05 0.80 -0.75 4.32 4.44 1rz4A1 LYS 199 HB2 -0.02 0.06 0.08 -0.04 1.87 1.95 1rz4A1 LYS 199 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1rz4A1 LYS 199 HG2 0.02 -0.06 -0.15 -0.04 1.46 1.24 1rz4A1 LYS 199 HG3 0.00 0.11 -0.50 -0.04 1.46 1.03 1rz4A1 LYS 199 HD2 -0.01 0.10 -0.01 -0.04 1.69 1.73 1rz4A1 LYS 199 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.56 1rz4A1 LYS 199 HE2 0.02 -0.11 -0.05 -0.04 2.99 2.80 1rz4A1 LYS 199 HE3 0.00 0.13 -0.03 -0.04 2.99 3.05 1rz4A1 ASN 200 H 0.04 0.08 0.06 -0.55 8.53 8.17 1rz4A1 ASN 200 HA 0.04 0.00 0.47 -0.75 4.76 4.51 1rz4A1 ASN 200 HB2 0.07 -0.02 0.02 -0.04 2.88 2.90 1rz4A1 ASN 200 HB3 0.06 0.18 0.03 -0.04 2.79 3.02 1rz4A1 ASN 200 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 1rz4A1 ASN 200 HD22 0.05 -0.00 0.03 -0.04 7.74 7.78 1rz4A1 ILE 201 H 0.05 0.06 0.22 -0.55 8.25 8.03 1rz4A1 ILE 201 HA 0.08 0.16 0.49 -0.75 4.18 4.15 1rz4A1 ILE 201 HB 0.07 -0.07 0.15 -0.04 1.89 1.99 1rz4A1 ILE 201 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.46 1rz4A1 ILE 201 HG13 -0.05 0.07 0.05 -0.04 1.21 1.24 1rz4A1 ILE 201 HG23 0.10 0.00 -0.06 -0.04 0.93 0.94 1rz4A1 ILE 201 HD13 -0.01 0.00 0.10 -0.04 0.88 0.93 1rz4A1 VAL 202 H 0.11 0.08 0.05 -0.55 8.24 7.93 1rz4A1 VAL 202 HA 0.13 0.19 0.88 -0.75 4.13 4.58 1rz4A1 VAL 202 HB 0.08 -0.08 0.03 -0.04 2.12 2.11 1rz4A1 VAL 202 HG13 0.02 0.08 0.02 -0.04 0.97 1.04 1rz4A1 VAL 202 HG23 0.20 -0.01 -0.12 -0.04 0.95 0.97 1rz4A1 GLU 203 H 0.02 0.79 0.24 -0.55 8.60 9.11 1rz4A1 GLU 203 HA 0.05 0.04 0.50 -0.75 4.29 4.13 1rz4A1 GLU 203 HB2 0.07 -0.14 0.04 -0.04 2.09 2.02 1rz4A1 GLU 203 HB3 0.08 -0.04 0.09 -0.04 1.99 2.08 1rz4A1 GLU 203 HG2 -0.05 0.29 -0.13 -0.04 2.34 2.41 1rz4A1 GLU 203 HG3 0.14 -0.15 -0.02 -0.04 2.34 2.27 1rz4A1 LYS 204 H 0.05 0.11 0.18 -0.55 8.42 8.21 1rz4A1 LYS 204 HA 0.04 0.18 0.90 -0.75 4.32 4.69 1rz4A1 LYS 204 HB2 0.04 -0.04 0.06 -0.04 1.87 1.89 1rz4A1 LYS 204 HB3 0.04 0.04 0.09 -0.04 1.79 1.92 1rz4A1 LYS 204 HG2 0.04 0.08 -0.09 -0.04 1.46 1.45 1rz4A1 LYS 204 HG3 0.04 -0.04 0.05 -0.04 1.46 1.48 1rz4A1 LYS 204 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1rz4A1 LYS 204 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1rz4A1 LYS 204 HE2 0.04 -0.01 0.03 -0.04 2.99 3.00 1rz4A1 LYS 204 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1rz4A1 ILE 205 H 0.04 0.14 0.14 -0.55 8.25 8.02 1rz4A1 ILE 205 HA 0.03 0.08 0.60 -0.75 4.18 4.14 1rz4A1 ILE 205 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1rz4A1 ILE 205 HG12 0.03 -0.00 0.07 -0.04 1.49 1.55 1rz4A1 ILE 205 HG13 0.03 -0.02 -0.22 -0.04 1.21 0.96 1rz4A1 ILE 205 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1rz4A1 ILE 205 HD13 0.02 0.02 -0.08 -0.04 0.88 0.80 1rz4A1 ASP 206 H 0.03 0.18 0.21 -0.55 8.40 8.27 1rz4A1 ASP 206 HA 0.07 0.21 0.54 -0.75 4.63 4.70 1rz4A1 ASP 206 HB2 0.09 -0.07 0.16 -0.04 2.71 2.85 1rz4A1 ASP 206 HB3 0.06 0.23 -0.15 -0.04 2.70 2.79 1rz4A1 PHE 207 H 0.21 0.22 0.14 -0.55 8.34 8.36 1rz4A1 PHE 207 HA 0.01 0.12 0.38 -0.75 4.62 4.37 1rz4A1 PHE 207 HB2 0.01 0.05 0.14 -0.04 3.15 3.31 1rz4A1 PHE 207 HB3 0.01 -0.03 0.12 -0.04 3.06 3.12 1rz4A1 PHE 207 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.17 1rz4A1 PHE 207 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1rz4A1 PHE 207 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 1rz4A1 ASP 208 H 0.13 0.06 -0.14 -0.55 8.40 7.91 1rz4A1 ASP 208 HA -0.06 0.13 0.39 -0.75 4.63 4.34 1rz4A1 ASP 208 HB2 0.04 -0.07 0.08 -0.04 2.71 2.72 1rz4A1 ASP 208 HB3 0.02 0.09 -0.01 -0.04 2.70 2.76 1rz4A1 SER 209 H -0.00 0.02 -0.11 -0.55 8.46 7.83 1rz4A1 SER 209 HA -0.03 0.10 0.37 -0.75 4.49 4.18 1rz4A1 SER 209 HB2 -0.00 0.05 0.03 -0.04 3.95 3.98 1rz4A1 SER 209 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1rz4A1 VAL 210 H -0.06 0.45 -0.13 -0.55 8.24 7.95 1rz4A1 VAL 210 HA -0.05 0.07 0.46 -0.75 4.13 3.86 1rz4A1 VAL 210 HB -0.09 -0.01 0.06 -0.04 2.12 2.04 1rz4A1 VAL 210 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 1rz4A1 VAL 210 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.88 1rz4A1 SER 211 H -0.35 0.66 0.04 -0.55 8.46 8.26 1rz4A1 SER 211 HA -0.22 0.04 0.36 -0.75 4.49 3.91 1rz4A1 SER 211 HB2 -0.39 -0.03 0.07 -0.04 3.95 3.56 1rz4A1 SER 211 HB3 -1.14 -0.09 0.14 -0.04 3.93 2.80 1rz4A1 SER 212 H -0.13 0.26 -0.51 -0.55 8.46 7.53 1rz4A1 SER 212 HA -0.05 -0.03 0.38 -0.75 4.49 4.03 1rz4A1 SER 212 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.92 1rz4A1 SER 212 HB3 -0.05 0.22 0.16 -0.04 3.93 4.22 1rz4A1 ILE 213 H -0.05 0.29 -0.12 -0.55 8.25 7.82 1rz4A1 ILE 213 HA -0.02 0.02 0.32 -0.75 4.18 3.75 1rz4A1 ILE 213 HB -0.03 -0.03 0.07 -0.04 1.89 1.86 1rz4A1 ILE 213 HG12 -0.04 0.15 0.23 -0.04 1.49 1.80 1rz4A1 ILE 213 HG13 -0.02 0.06 0.09 -0.04 1.21 1.30 1rz4A1 ILE 213 HG23 -0.03 0.00 0.01 -0.04 0.93 0.87 1rz4A1 ILE 213 HD13 -0.02 -0.04 0.04 -0.04 0.88 0.82 1rz4A1 ALA 215 HA 0.00 -0.11 0.31 -0.75 4.34 3.79 1rz4A1 ALA 215 HB3 0.01 -0.03 0.05 -0.04 1.41 1.41 1rz4A1 SER 216 H 0.09 0.21 -0.06 -0.55 8.46 8.14 1rz4A1 SER 216 HA 0.01 -0.01 0.21 -0.75 4.49 3.95