============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 1 0.900 21.704 4.797 4.051 -99.200 -91.000 TYR 12 0.840 5.707 11.809 -5.744 -99.200 -91.000 TRP 13 1.040 6.843 10.288 3.941 -99.200 -91.000 TRP6 13 1.020 4.762 9.277 3.543 -99.200 -91.000 TRP 37 1.040 12.626 6.338 4.083 -99.200 -91.000 TRP6 37 1.020 11.117 8.109 4.398 -99.200 -91.000 TYR 43 0.840 6.585 10.708 9.050 -99.200 -91.000 HIS 44 0.900 1.363 6.726 16.093 -99.200 -91.000 TYR 58 0.840 4.771 -11.191 9.001 -99.200 -91.000 PHE 59 1.000 -0.386 -14.734 13.290 -99.200 -91.000 HIS 67 0.900 -3.219 -8.467 22.598 -99.200 -91.000 PHE 74 1.000 -11.672 -10.087 5.663 -99.200 -91.000 TYR 77 0.840 1.926 -9.962 13.606 -99.200 -91.000 TRP 85 1.040 -4.560 -3.303 10.686 -99.200 -91.000 TRP6 85 1.020 -6.562 -3.722 9.533 -99.200 -91.000 PHE 89 1.000 -8.847 -1.612 4.234 -99.200 -91.000 PHE 90 1.000 -13.462 -4.487 4.004 -99.200 -91.000 HIS 99 0.900 -7.697 12.412 12.934 -99.200 -91.000 PHE 103 1.000 -3.073 4.738 0.725 -99.200 -91.000 TYR 104 0.840 4.431 3.083 -0.206 -99.200 -91.000 TYR 120 0.840 -10.133 -2.600 -1.696 -99.200 -91.000 HIS 123 0.900 -17.514 1.043 -0.421 -99.200 -91.000 TYR 141 0.840 8.064 -5.641 -18.272 -99.200 -91.000 PHE 151 1.000 -7.354 -6.201 -16.328 -99.200 -91.000 TRP 157 1.040 -10.349 2.250 -13.514 -99.200 -91.000 TRP6 157 1.020 -10.311 2.192 -11.167 -99.200 -91.000 HIS 159 0.900 -6.129 12.376 -12.556 -99.200 -91.000 TRP 166 1.040 -8.740 9.287 -4.204 -99.200 -91.000 TRP6 166 1.020 -8.435 7.268 -3.044 -99.200 -91.000 HIS 178 0.900 18.267 -3.998 -7.359 -99.200 -91.000 HIS 194 0.900 2.978 2.365 -15.303 -99.200 -91.000 TYR 196 0.840 -0.723 4.918 -11.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjzA9 HIS 1 H 0.08 0.00 -0.03 -0.55 8.41 7.91 1pjzA9 HIS 1 HA 0.02 -0.04 0.15 -0.75 4.63 4.00 1pjzA9 HIS 1 HB2 0.01 0.03 -0.01 -0.04 3.26 3.26 1pjzA9 HIS 1 HB3 0.02 -0.04 -0.13 -0.04 3.20 3.00 1pjzA9 HIS 1 HD2 0.01 0.06 0.01 -0.04 6.97 7.01 1pjzA9 HIS 1 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1pjzA9 GLN 2 H -0.29 0.15 0.00 -0.55 8.47 7.78 1pjzA9 GLN 2 HA 0.16 0.06 0.23 -0.75 4.36 4.06 1pjzA9 GLN 2 HB2 -0.13 -0.07 0.08 -0.04 2.15 2.00 1pjzA9 GLN 2 HB3 -0.01 -0.04 -0.11 -0.04 2.02 1.82 1pjzA9 GLN 2 HG2 0.37 0.03 -0.01 -0.04 2.40 2.75 1pjzA9 GLN 2 HG3 0.35 0.02 0.03 -0.04 2.39 2.74 1pjzA9 GLN 2 HE21 0.30 0.05 -0.01 -0.04 6.97 7.27 1pjzA9 GLN 2 HE22 0.07 0.05 0.00 -0.04 7.69 7.77 1pjzA9 SER 3 H -0.03 0.10 -0.15 -0.55 8.46 7.83 1pjzA9 SER 3 HA 0.07 0.02 0.29 -0.75 4.49 4.12 1pjzA9 SER 3 HB2 0.06 0.38 -0.33 -0.04 3.95 4.02 1pjzA9 SER 3 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 1pjzA9 GLU 4 H 0.01 0.67 0.25 -0.55 8.60 8.98 1pjzA9 GLU 4 HA -0.02 0.12 0.69 -0.75 4.29 4.33 1pjzA9 GLU 4 HB2 -0.06 -0.09 -0.05 -0.04 2.09 1.86 1pjzA9 GLU 4 HB3 -0.00 0.08 -0.17 -0.04 1.99 1.86 1pjzA9 GLU 4 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.31 1pjzA9 GLU 4 HG3 -0.02 0.09 0.21 -0.04 2.34 2.57 1pjzA9 VAL 5 H -0.08 0.21 -0.33 -0.55 8.24 7.48 1pjzA9 VAL 5 HA -0.10 0.07 0.80 -0.75 4.13 4.14 1pjzA9 VAL 5 HB -0.04 0.14 -0.17 -0.04 2.12 2.02 1pjzA9 VAL 5 HG13 -0.17 0.01 -0.11 -0.04 0.97 0.67 1pjzA9 VAL 5 HG23 -0.41 0.07 -0.25 -0.04 0.95 0.32 1pjzA9 ASN 6 H -0.08 0.26 -0.07 -0.55 8.53 8.10 1pjzA9 ASN 6 HA -0.05 0.13 0.42 -0.75 4.76 4.50 1pjzA9 ASN 6 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 1pjzA9 ASN 6 HB3 -0.04 -0.17 0.21 -0.04 2.79 2.75 1pjzA9 ASN 6 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1pjzA9 ASN 6 HD22 -0.03 0.21 0.10 -0.04 7.74 7.99 1pjzA9 LYS 7 H -0.06 0.19 0.02 -0.55 8.42 8.02 1pjzA9 LYS 7 HA -0.09 0.13 0.23 -0.75 4.32 3.83 1pjzA9 LYS 7 HB2 -0.04 0.09 0.07 -0.04 1.87 1.95 1pjzA9 LYS 7 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 1pjzA9 LYS 7 HG2 -0.04 0.02 -0.05 -0.04 1.46 1.35 1pjzA9 LYS 7 HG3 -0.03 0.07 -0.03 -0.04 1.46 1.42 1pjzA9 LYS 7 HD2 -0.01 -0.06 -0.46 -0.04 1.69 1.12 1pjzA9 LYS 7 HD3 -0.02 0.05 -0.15 -0.04 1.68 1.52 1pjzA9 LYS 7 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1pjzA9 LYS 7 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.81 1pjzA9 ASP 8 H -0.02 -0.05 -0.48 -0.55 8.40 7.31 1pjzA9 ASP 8 HA 0.13 0.13 0.42 -0.75 4.63 4.55 1pjzA9 ASP 8 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.69 1pjzA9 ASP 8 HB3 0.17 0.05 0.00 -0.04 2.70 2.88 1pjzA9 LEU 9 H -0.01 -0.01 -0.05 -0.55 8.37 7.76 1pjzA9 LEU 9 HA 0.09 0.01 0.35 -0.75 4.35 4.06 1pjzA9 LEU 9 HB2 0.07 -0.12 0.09 -0.04 1.64 1.63 1pjzA9 LEU 9 HB3 -0.34 0.18 0.12 -0.04 1.64 1.56 1pjzA9 LEU 9 HG -1.06 -0.10 -0.05 -0.04 1.64 0.38 1pjzA9 LEU 9 HD13 -1.04 0.04 -0.25 -0.04 0.93 -0.36 1pjzA9 LEU 9 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.58 1pjzA9 GLN 10 H -0.41 0.64 0.03 -0.55 8.47 8.18 1pjzA9 GLN 10 HA -1.16 0.03 0.29 -0.75 4.36 2.76 1pjzA9 GLN 10 HB2 -0.38 -0.02 0.01 -0.04 2.15 1.72 1pjzA9 GLN 10 HB3 -0.71 0.04 0.05 -0.04 2.02 1.36 1pjzA9 GLN 10 HG2 -0.20 -0.13 -0.23 -0.04 2.40 1.80 1pjzA9 GLN 10 HG3 -0.18 0.11 -0.03 -0.04 2.39 2.25 1pjzA9 GLN 10 HE21 -0.07 -0.05 0.03 -0.04 6.97 6.85 1pjzA9 GLN 10 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.53 1pjzA9 GLN 11 H -0.09 0.21 -0.77 -0.55 8.47 7.27 1pjzA9 GLN 11 HA -0.04 0.04 0.46 -0.75 4.36 4.06 1pjzA9 GLN 11 HB2 -0.05 -0.00 0.15 -0.04 2.15 2.21 1pjzA9 GLN 11 HB3 0.02 -0.08 0.44 -0.04 2.02 2.37 1pjzA9 GLN 11 HG2 -0.32 -0.08 0.01 -0.04 2.40 1.97 1pjzA9 GLN 11 HG3 -0.14 0.01 -0.19 -0.04 2.39 2.02 1pjzA9 GLN 11 HE21 -0.11 0.03 -0.05 -0.04 6.97 6.81 1pjzA9 GLN 11 HE22 -0.08 -0.02 -0.02 -0.04 7.69 7.53 1pjzA9 TYR 12 H 0.23 0.54 0.24 -0.55 8.29 8.75 1pjzA9 TYR 12 HA 0.01 0.00 0.39 -0.75 4.56 4.21 1pjzA9 TYR 12 HB2 0.07 0.11 0.18 -0.04 3.06 3.37 1pjzA9 TYR 12 HB3 0.03 -0.00 -0.02 -0.04 2.98 2.95 1pjzA9 TYR 12 HD2 0.00 0.07 0.06 -0.04 7.15 7.25 1pjzA9 TYR 12 HE2 0.01 -0.04 0.02 -0.04 6.85 6.79 1pjzA9 TRP 13 H 0.30 0.60 -0.09 -0.55 7.97 8.24 1pjzA9 TRP 13 HA 0.06 -0.07 0.34 -0.75 4.62 4.20 1pjzA9 TRP 13 HB2 -0.28 0.17 0.05 -0.04 3.23 3.13 1pjzA9 TRP 13 HB3 -0.35 0.03 -0.07 -0.04 3.23 2.81 1pjzA9 TRP 13 HD1 0.38 0.08 -0.16 -0.04 7.22 7.48 1pjzA9 TRP 13 HE1 -0.71 0.09 -0.13 -0.04 10.20 9.41 1pjzA9 TRP 13 HE3 -0.06 -0.03 -0.04 -0.04 7.59 7.42 1pjzA9 TRP 13 HZ2 0.17 0.06 -0.23 -0.04 7.44 7.39 1pjzA9 TRP 13 HZ3 0.05 0.03 -0.07 -0.04 7.13 7.09 1pjzA9 TRP 13 HH2 0.14 -0.08 -0.24 -0.04 7.19 6.96 1pjzA9 SER 14 H 0.12 0.39 -0.33 -0.55 8.46 8.09 1pjzA9 SER 14 HA 0.30 -0.06 0.33 -0.75 4.49 4.31 1pjzA9 SER 14 HB2 0.14 -0.07 0.23 -0.04 3.95 4.22 1pjzA9 SER 14 HB3 0.05 0.17 0.38 -0.04 3.93 4.49 1pjzA9 SER 15 H 0.06 0.36 -0.50 -0.55 8.46 7.84 1pjzA9 SER 15 HA 0.03 0.08 0.70 -0.75 4.49 4.55 1pjzA9 SER 15 HB2 -0.03 -0.02 0.20 -0.04 3.95 4.05 1pjzA9 SER 15 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.79 1pjzA9 LEU 16 H 0.03 1.10 0.33 -0.55 8.37 9.28 1pjzA9 LEU 16 HA -0.02 -0.06 0.33 -0.75 4.35 3.84 1pjzA9 LEU 16 HB2 -0.17 0.02 0.03 -0.04 1.64 1.48 1pjzA9 LEU 16 HB3 -0.24 -0.07 -0.03 -0.04 1.64 1.26 1pjzA9 LEU 16 HG 0.07 -0.01 0.03 -0.04 1.64 1.69 1pjzA9 LEU 16 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.64 1pjzA9 LEU 16 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.82 1pjzA9 ASN 17 H 0.02 0.65 -0.45 -0.55 8.53 8.21 1pjzA9 ASN 17 HA 0.12 0.03 0.20 -0.75 4.76 4.36 1pjzA9 ASN 17 HB2 0.06 0.10 -0.05 -0.04 2.88 2.95 1pjzA9 ASN 17 HB3 0.03 0.15 0.07 -0.04 2.79 3.00 1pjzA9 ASN 17 HD21 0.03 -0.00 0.05 -0.04 7.03 7.07 1pjzA9 ASN 17 HD22 0.04 -0.09 0.04 -0.04 7.74 7.69 1pjzA9 VAL 18 H -0.21 -0.04 -0.20 -0.55 8.24 7.24 1pjzA9 VAL 18 HA -0.06 -0.00 0.26 -0.75 4.13 3.57 1pjzA9 VAL 18 HB 0.05 -0.01 -0.02 -0.04 2.12 2.10 1pjzA9 VAL 18 HG13 0.15 0.03 -0.03 -0.04 0.97 1.08 1pjzA9 VAL 18 HG23 -0.94 -0.01 -0.04 -0.04 0.95 -0.08 1pjzA9 VAL 19 H 0.02 -0.00 0.16 -0.55 8.24 7.87 1pjzA9 VAL 19 HA 0.02 0.13 0.38 -0.75 4.13 3.90 1pjzA9 VAL 19 HB -0.02 0.06 -0.07 -0.04 2.12 2.05 1pjzA9 VAL 19 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1pjzA9 VAL 19 HG23 0.03 -0.02 0.04 -0.04 0.95 0.95 1pjzA9 PRO 20 HA -0.18 0.12 0.59 -0.51 4.44 4.46 1pjzA9 PRO 20 HB2 -0.05 0.03 0.12 -0.04 2.28 2.33 1pjzA9 PRO 20 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1pjzA9 PRO 20 HG2 -0.02 -0.00 0.16 -0.04 2.03 2.12 1pjzA9 PRO 20 HG3 0.00 0.03 0.12 -0.04 2.03 2.13 1pjzA9 PRO 20 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1pjzA9 PRO 20 HD3 0.00 0.15 0.22 -0.04 3.65 3.99 1pjzA9 GLY 21 H -1.03 0.20 0.19 -0.55 8.43 7.25 1pjzA9 GLY 21 HA2 -0.30 0.32 0.57 -0.51 4.01 4.09 1pjzA9 GLY 21 HA3 -0.17 0.11 0.81 -0.51 4.01 4.25 1pjzA9 ALA 22 H -0.49 0.33 -0.29 -0.55 8.40 7.40 1pjzA9 ALA 22 HA 0.04 0.09 0.32 -0.75 4.34 4.03 1pjzA9 ALA 22 HB3 0.18 0.07 0.00 -0.04 1.41 1.62 1pjzA9 ARG 23 H 0.18 0.60 0.50 -0.55 8.46 9.19 1pjzA9 ARG 23 HA 0.29 0.06 0.95 -0.75 4.34 4.89 1pjzA9 ARG 23 HB2 0.17 0.20 0.37 -0.04 1.90 2.60 1pjzA9 ARG 23 HB3 0.18 -0.07 -0.03 -0.04 1.80 1.84 1pjzA9 ARG 23 HG2 0.18 -0.05 0.09 -0.04 1.67 1.85 1pjzA9 ARG 23 HG3 0.07 -0.05 0.13 -0.04 1.67 1.77 1pjzA9 ARG 23 HD2 0.04 -0.05 0.07 -0.04 3.22 3.25 1pjzA9 ARG 23 HD3 -0.17 -0.12 0.04 -0.04 3.22 2.92 1pjzA9 VAL 24 H 0.32 0.71 0.25 -0.55 8.24 8.97 1pjzA9 VAL 24 HA 0.44 0.36 0.91 -0.75 4.13 5.09 1pjzA9 VAL 24 HB 0.26 -0.03 -0.02 -0.04 2.12 2.28 1pjzA9 VAL 24 HG13 0.16 -0.02 -0.28 -0.04 0.97 0.79 1pjzA9 VAL 24 HG23 0.45 -0.00 -0.30 -0.04 0.95 1.06 1pjzA9 LEU 25 H 0.39 0.62 0.48 -0.55 8.37 9.31 1pjzA9 LEU 25 HA 0.26 0.38 0.85 -0.75 4.35 5.10 1pjzA9 LEU 25 HB2 0.21 0.07 0.02 -0.04 1.64 1.91 1pjzA9 LEU 25 HB3 0.27 -0.03 0.11 -0.04 1.64 1.96 1pjzA9 LEU 25 HG 0.08 0.04 -0.01 -0.04 1.64 1.71 1pjzA9 LEU 25 HD13 -0.13 -0.07 -0.43 -0.04 0.93 0.26 1pjzA9 LEU 25 HD23 0.25 -0.04 -0.03 -0.04 0.89 1.03 1pjzA9 VAL 26 H 0.24 0.43 0.54 -0.55 8.24 8.91 1pjzA9 VAL 26 HA 0.35 0.28 1.07 -0.75 4.13 5.07 1pjzA9 VAL 26 HB 0.17 0.17 -0.09 -0.04 2.12 2.33 1pjzA9 VAL 26 HG13 0.02 -0.11 -0.14 -0.04 0.97 0.70 1pjzA9 VAL 26 HG23 0.21 0.12 -0.08 -0.04 0.95 1.16 1pjzA9 PRO 27 HA -0.37 0.15 0.61 -0.51 4.44 4.31 1pjzA9 PRO 27 HB2 -0.40 0.03 0.01 -0.04 2.28 1.88 1pjzA9 PRO 27 HB3 -0.53 0.11 0.06 -0.04 2.02 1.62 1pjzA9 PRO 27 HG2 0.06 -0.14 0.19 -0.04 2.03 2.10 1pjzA9 PRO 27 HG3 -0.05 0.10 0.00 -0.04 2.03 2.05 1pjzA9 PRO 27 HD2 0.24 0.22 0.48 -0.04 3.68 4.58 1pjzA9 PRO 27 HD3 0.34 0.25 0.05 -0.04 3.65 4.24 1pjzA9 LEU 28 H -0.07 -0.01 0.19 -0.55 8.37 7.94 1pjzA9 LEU 28 HA -0.18 0.31 0.29 -0.75 4.35 4.01 1pjzA9 LEU 28 HB2 -0.13 0.04 0.20 -0.04 1.64 1.71 1pjzA9 LEU 28 HB3 -0.17 0.03 0.19 -0.04 1.64 1.65 1pjzA9 LEU 28 HG -0.19 -0.15 -0.28 -0.04 1.64 0.98 1pjzA9 LEU 28 HD13 -0.17 0.02 -0.04 -0.04 0.93 0.70 1pjzA9 LEU 28 HD23 -0.30 -0.01 -0.17 -0.04 0.89 0.37 1pjzA9 CYS 29 H 0.00 0.12 0.17 -0.55 8.50 8.24 1pjzA9 CYS 29 HA -0.01 0.06 0.49 -0.75 4.58 4.36 1pjzA9 CYS 29 HB2 0.12 0.23 0.10 -0.04 2.97 3.37 1pjzA9 CYS 29 HB3 0.17 0.12 -0.15 -0.04 2.97 3.06 1pjzA9 GLY 30 H -0.03 0.17 -0.30 -0.55 8.43 7.73 1pjzA9 GLY 30 HA2 -0.00 0.08 0.00 -0.51 4.01 3.58 1pjzA9 GLY 30 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 1pjzA9 LYS 31 H 0.05 0.08 0.05 -0.55 8.42 8.04 1pjzA9 LYS 31 HA 0.05 0.21 0.82 -0.75 4.32 4.64 1pjzA9 LYS 31 HB2 0.05 0.05 0.11 -0.04 1.87 2.04 1pjzA9 LYS 31 HB3 0.08 0.11 -0.08 -0.04 1.79 1.85 1pjzA9 LYS 31 HG2 0.15 0.01 -0.12 -0.04 1.46 1.46 1pjzA9 LYS 31 HG3 0.09 -0.04 0.12 -0.04 1.46 1.59 1pjzA9 LYS 31 HD2 0.11 0.00 0.01 -0.04 1.69 1.77 1pjzA9 LYS 31 HD3 0.06 0.06 0.00 -0.04 1.68 1.76 1pjzA9 LYS 31 HE2 0.22 -0.03 -0.09 -0.04 2.99 3.05 1pjzA9 LYS 31 HE3 0.03 0.03 -0.05 -0.04 2.99 2.97 1pjzA9 SER 32 H 0.04 0.17 0.13 -0.55 8.46 8.25 1pjzA9 SER 32 HA 0.01 0.13 0.34 -0.75 4.49 4.22 1pjzA9 SER 32 HB2 0.02 0.20 -0.42 -0.04 3.95 3.71 1pjzA9 SER 32 HB3 -0.00 -0.20 0.34 -0.04 3.93 4.03 1pjzA9 GLN 33 H -0.02 0.11 0.21 -0.55 8.47 8.22 1pjzA9 GLN 33 HA -0.01 0.18 0.44 -0.75 4.36 4.22 1pjzA9 GLN 33 HB2 -0.06 -0.17 0.24 -0.04 2.15 2.12 1pjzA9 GLN 33 HB3 -0.02 0.11 0.07 -0.04 2.02 2.14 1pjzA9 GLN 33 HG2 -0.02 -0.23 0.15 -0.04 2.40 2.26 1pjzA9 GLN 33 HG3 -0.04 0.21 0.21 -0.04 2.39 2.73 1pjzA9 GLN 33 HE21 -0.02 -0.08 0.03 -0.04 6.97 6.86 1pjzA9 GLN 33 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.70 1pjzA9 ASP 34 H -0.11 0.03 -0.04 -0.55 8.40 7.73 1pjzA9 ASP 34 HA -0.43 0.08 0.25 -0.75 4.63 3.78 1pjzA9 ASP 34 HB2 -1.29 0.08 -0.10 -0.04 2.71 1.36 1pjzA9 ASP 34 HB3 -0.75 -0.06 0.05 -0.04 2.70 1.90 1pjzA9 MET 35 H -0.12 0.37 -0.36 -0.55 8.47 7.81 1pjzA9 MET 35 HA -0.13 0.08 0.32 -0.75 4.52 4.04 1pjzA9 MET 35 HB2 -0.00 0.14 0.03 -0.04 2.15 2.27 1pjzA9 MET 35 HB3 -0.01 -0.16 -0.14 -0.04 2.03 1.69 1pjzA9 MET 35 HG2 0.01 -0.07 -0.16 -0.04 2.63 2.37 1pjzA9 MET 35 HG3 0.05 0.09 -0.08 -0.04 2.56 2.58 1pjzA9 MET 35 HE3 0.01 -0.02 -0.31 -0.04 2.10 1.74 1pjzA9 SER 36 H -0.02 0.49 -0.24 -0.55 8.46 8.15 1pjzA9 SER 36 HA -0.01 0.01 0.24 -0.75 4.49 3.97 1pjzA9 SER 36 HB2 0.01 0.01 0.09 -0.04 3.95 4.01 1pjzA9 SER 36 HB3 0.00 0.03 -0.06 -0.04 3.93 3.85 1pjzA9 TRP 37 H 0.08 0.47 -0.70 -0.55 7.97 7.26 1pjzA9 TRP 37 HA -0.14 0.02 0.38 -0.75 4.62 4.12 1pjzA9 TRP 37 HB2 -0.19 -0.02 0.02 -0.04 3.23 3.00 1pjzA9 TRP 37 HB3 -0.33 0.14 0.10 -0.04 3.23 3.09 1pjzA9 TRP 37 HD1 -0.14 -0.09 -0.05 -0.04 7.22 6.90 1pjzA9 TRP 37 HE1 -0.11 -0.03 -0.02 -0.04 10.20 10.01 1pjzA9 TRP 37 HE3 -0.66 0.09 -0.39 -0.04 7.59 6.58 1pjzA9 TRP 37 HZ2 -0.00 0.05 -0.04 -0.04 7.44 7.41 1pjzA9 TRP 37 HZ3 -1.27 -0.00 -0.16 -0.04 7.13 5.66 1pjzA9 TRP 37 HH2 0.21 0.06 -0.17 -0.04 7.19 7.25 1pjzA9 LEU 38 H -0.00 0.41 -0.02 -0.55 8.37 8.21 1pjzA9 LEU 38 HA -0.32 0.04 0.36 -0.75 4.35 3.67 1pjzA9 LEU 38 HB2 -0.12 0.01 0.22 -0.04 1.64 1.70 1pjzA9 LEU 38 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.36 1pjzA9 LEU 38 HG -0.46 0.24 -0.02 -0.04 1.64 1.36 1pjzA9 LEU 38 HD13 -0.40 -0.04 -0.19 -0.04 0.93 0.26 1pjzA9 LEU 38 HD23 -1.33 -0.00 -0.12 -0.04 0.89 -0.60 1pjzA9 SER 39 H -0.05 0.57 -0.02 -0.55 8.46 8.41 1pjzA9 SER 39 HA 0.01 0.06 0.37 -0.75 4.49 4.17 1pjzA9 SER 39 HB2 -0.00 0.04 0.00 -0.04 3.95 3.94 1pjzA9 SER 39 HB3 0.01 -0.09 0.01 -0.04 3.93 3.81 1pjzA9 GLY 40 H -0.15 0.39 -0.53 -0.55 8.43 7.60 1pjzA9 GLY 40 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.71 1pjzA9 GLY 40 HA3 -0.22 0.00 0.27 -0.51 4.01 3.56 1pjzA9 GLN 41 H -0.40 0.43 -0.33 -0.55 8.47 7.62 1pjzA9 GLN 41 HA -0.35 -0.01 0.51 -0.75 4.36 3.75 1pjzA9 GLN 41 HB2 -0.69 0.11 0.23 -0.04 2.15 1.76 1pjzA9 GLN 41 HB3 -0.15 -0.05 -0.09 -0.04 2.02 1.68 1pjzA9 GLN 41 HG2 -1.18 -0.05 -0.02 -0.04 2.40 1.12 1pjzA9 GLN 41 HG3 -2.60 -0.09 -0.07 -0.04 2.39 -0.41 1pjzA9 GLN 41 HE21 -0.33 -0.05 -0.01 -0.04 6.97 6.54 1pjzA9 GLN 41 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1pjzA9 GLY 42 H 0.02 0.25 -0.05 -0.55 8.43 8.11 1pjzA9 GLY 42 HA2 0.01 0.07 0.29 -0.51 4.01 3.86 1pjzA9 GLY 42 HA3 0.03 0.13 0.88 -0.51 4.01 4.54 1pjzA9 TYR 43 H 0.22 0.09 0.08 -0.55 8.29 8.13 1pjzA9 TYR 43 HA 0.07 0.21 0.86 -0.75 4.56 4.94 1pjzA9 TYR 43 HB2 0.07 -0.12 -0.18 -0.04 3.06 2.79 1pjzA9 TYR 43 HB3 0.19 0.08 -0.12 -0.04 2.98 3.09 1pjzA9 TYR 43 HD2 0.25 -0.06 -0.48 -0.04 7.15 6.81 1pjzA9 TYR 43 HE2 0.27 -0.02 -0.16 -0.04 6.85 6.90 1pjzA9 HIS 44 H 0.29 0.77 0.14 -0.55 8.41 9.05 1pjzA9 HIS 44 HA 0.10 0.13 0.83 -0.75 4.63 4.94 1pjzA9 HIS 44 HB2 0.08 0.27 0.14 -0.04 3.26 3.72 1pjzA9 HIS 44 HB3 0.11 -0.09 0.18 -0.04 3.20 3.36 1pjzA9 HIS 44 HD2 0.07 -0.02 -0.01 -0.04 6.97 6.97 1pjzA9 HIS 44 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1pjzA9 VAL 45 H 0.19 0.28 0.10 -0.55 8.24 8.26 1pjzA9 VAL 45 HA 0.20 0.11 0.58 -0.75 4.13 4.26 1pjzA9 VAL 45 HB 0.12 -0.05 0.16 -0.04 2.12 2.31 1pjzA9 VAL 45 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1pjzA9 VAL 45 HG23 0.07 0.01 -0.10 -0.04 0.95 0.90 1pjzA9 VAL 46 H 0.22 0.92 0.41 -0.55 8.24 9.25 1pjzA9 VAL 46 HA 0.25 0.33 0.95 -0.75 4.13 4.91 1pjzA9 VAL 46 HB 0.21 -0.11 -0.01 -0.04 2.12 2.17 1pjzA9 VAL 46 HG13 0.14 0.01 0.06 -0.04 0.97 1.15 1pjzA9 VAL 46 HG23 0.14 -0.01 -0.45 -0.04 0.95 0.59 1pjzA9 GLY 47 H 0.43 0.72 0.40 -0.55 8.43 9.43 1pjzA9 GLY 47 HA2 0.37 0.06 0.54 -0.51 4.01 4.46 1pjzA9 GLY 47 HA3 0.14 -0.06 0.59 -0.51 4.01 4.17 1pjzA9 ALA 48 H -0.33 0.43 0.12 -0.55 8.40 8.07 1pjzA9 ALA 48 HA -1.52 0.20 0.96 -0.75 4.34 3.22 1pjzA9 ALA 48 HB3 -2.05 0.02 -0.03 -0.04 1.41 -0.69 1pjzA9 GLU 49 H -0.37 0.57 0.07 -0.55 8.60 8.33 1pjzA9 GLU 49 HA -0.16 0.11 0.85 -0.75 4.29 4.34 1pjzA9 GLU 49 HB2 -0.03 0.06 -0.25 -0.04 2.09 1.84 1pjzA9 GLU 49 HB3 -0.09 -0.10 0.19 -0.04 1.99 1.94 1pjzA9 GLU 49 HG2 -0.11 0.00 -0.15 -0.04 2.34 2.04 1pjzA9 GLU 49 HG3 -0.07 0.05 -0.14 -0.04 2.34 2.15 1pjzA9 LEU 50 H -0.16 0.14 0.02 -0.55 8.37 7.83 1pjzA9 LEU 50 HA -0.13 0.34 0.62 -0.75 4.35 4.43 1pjzA9 LEU 50 HB2 -0.12 -0.01 0.25 -0.04 1.64 1.73 1pjzA9 LEU 50 HB3 -0.09 0.02 0.23 -0.04 1.64 1.75 1pjzA9 LEU 50 HG -0.10 0.01 0.08 -0.04 1.64 1.58 1pjzA9 LEU 50 HD13 -0.07 0.00 0.11 -0.04 0.93 0.93 1pjzA9 LEU 50 HD23 -0.16 -0.07 -0.01 -0.04 0.89 0.61 1pjzA9 SER 51 H -0.11 0.87 0.68 -0.55 8.46 9.36 1pjzA9 SER 51 HA -0.10 0.10 0.75 -0.75 4.49 4.49 1pjzA9 SER 51 HB2 -0.16 0.01 -0.37 -0.04 3.95 3.38 1pjzA9 SER 51 HB3 -0.24 -0.16 -0.06 -0.04 3.93 3.43 1pjzA9 GLU 52 H -0.08 0.14 0.20 -0.55 8.60 8.31 1pjzA9 GLU 52 HA -0.09 0.26 0.93 -0.75 4.29 4.64 1pjzA9 GLU 52 HB2 -0.04 -0.03 0.18 -0.04 2.09 2.16 1pjzA9 GLU 52 HB3 -0.03 0.08 0.02 -0.04 1.99 2.01 1pjzA9 GLU 52 HG2 0.03 0.04 -0.03 -0.04 2.34 2.34 1pjzA9 GLU 52 HG3 0.00 -0.03 -0.08 -0.04 2.34 2.19 1pjzA9 ALA 53 H -0.09 0.13 0.18 -0.55 8.40 8.08 1pjzA9 ALA 53 HA -0.10 0.15 0.43 -0.75 4.34 4.06 1pjzA9 ALA 53 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 1pjzA9 ALA 54 H -0.20 -0.01 -0.34 -0.55 8.40 7.31 1pjzA9 ALA 54 HA -0.27 0.15 0.40 -0.75 4.34 3.86 1pjzA9 ALA 54 HB3 -0.39 0.02 -0.06 -0.04 1.41 0.95 1pjzA9 VAL 55 H -0.33 0.09 -0.55 -0.55 8.24 6.90 1pjzA9 VAL 55 HA -0.57 0.03 0.32 -0.75 4.13 3.16 1pjzA9 VAL 55 HB -0.27 0.09 0.23 -0.04 2.12 2.13 1pjzA9 VAL 55 HG13 -0.75 -0.01 -0.15 -0.04 0.97 0.02 1pjzA9 VAL 55 HG23 -0.08 -0.00 -0.19 -0.04 0.95 0.64 1pjzA9 GLU 56 H -0.35 0.52 -0.14 -0.55 8.60 8.08 1pjzA9 GLU 56 HA -0.45 0.06 0.37 -0.75 4.29 3.51 1pjzA9 GLU 56 HB2 -0.13 0.06 0.09 -0.04 2.09 2.07 1pjzA9 GLU 56 HB3 -0.08 0.02 0.01 -0.04 1.99 1.89 1pjzA9 GLU 56 HG2 -0.22 0.03 0.07 -0.04 2.34 2.18 1pjzA9 GLU 56 HG3 -0.10 -0.04 -0.02 -0.04 2.34 2.14 1pjzA9 ARG 57 H -0.18 0.50 -0.22 -0.55 8.46 8.02 1pjzA9 ARG 57 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1pjzA9 ARG 57 HB2 -0.04 -0.00 0.11 -0.04 1.90 1.93 1pjzA9 ARG 57 HB3 -0.10 0.02 0.22 -0.04 1.80 1.89 1pjzA9 ARG 57 HG2 0.17 0.03 -0.42 -0.04 1.67 1.41 1pjzA9 ARG 57 HG3 0.05 -0.01 0.00 -0.04 1.67 1.67 1pjzA9 ARG 57 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1pjzA9 ARG 57 HD3 0.08 -0.03 -0.05 -0.04 3.22 3.18 1pjzA9 TYR 58 H -0.07 0.59 -0.33 -0.55 8.29 7.94 1pjzA9 TYR 58 HA -0.04 0.02 0.45 -0.75 4.56 4.23 1pjzA9 TYR 58 HB2 -0.35 0.22 0.24 -0.04 3.06 3.14 1pjzA9 TYR 58 HB3 -0.36 -0.04 -0.04 -0.04 2.98 2.50 1pjzA9 TYR 58 HD2 -0.41 -0.02 -0.08 -0.04 7.15 6.60 1pjzA9 TYR 58 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1pjzA9 PHE 59 H 0.14 0.52 -0.08 -0.55 8.34 8.37 1pjzA9 PHE 59 HA 0.10 -0.02 0.45 -0.75 4.62 4.39 1pjzA9 PHE 59 HB2 0.05 0.16 0.14 -0.04 3.15 3.45 1pjzA9 PHE 59 HB3 0.07 -0.04 0.05 -0.04 3.06 3.10 1pjzA9 PHE 59 HD2 0.03 -0.10 -0.10 -0.04 7.28 7.07 1pjzA9 PHE 59 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.24 1pjzA9 PHE 59 HZ 0.23 -0.02 -0.07 -0.04 7.32 7.43 1pjzA9 THR 60 H 0.14 0.38 -0.35 -0.55 8.28 7.91 1pjzA9 THR 60 HA 0.10 0.10 0.61 -0.75 4.39 4.44 1pjzA9 THR 60 HB 0.06 0.14 0.10 -0.04 4.32 4.58 1pjzA9 THR 60 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1pjzA9 GLU 61 H 0.10 0.56 -0.00 -0.55 8.60 8.71 1pjzA9 GLU 61 HA 0.04 0.03 0.41 -0.75 4.29 4.02 1pjzA9 GLU 61 HB2 0.05 0.01 0.21 -0.04 2.09 2.32 1pjzA9 GLU 61 HB3 0.02 -0.04 0.00 -0.04 1.99 1.93 1pjzA9 GLU 61 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 1pjzA9 GLU 61 HG3 0.08 -0.05 -0.02 -0.04 2.34 2.32 1pjzA9 ARG 62 H 0.09 0.43 -0.12 -0.55 8.46 8.30 1pjzA9 ARG 62 HA 0.04 0.10 0.58 -0.75 4.34 4.30 1pjzA9 ARG 62 HB2 0.13 -0.03 0.05 -0.04 1.90 2.01 1pjzA9 ARG 62 HB3 0.07 0.05 -0.12 -0.04 1.80 1.76 1pjzA9 ARG 62 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.64 1pjzA9 ARG 62 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.51 1pjzA9 ARG 62 HD2 0.02 0.06 0.00 -0.04 3.22 3.27 1pjzA9 ARG 62 HD3 0.26 -0.05 -0.08 -0.04 3.22 3.31 1pjzA9 GLY 63 H 0.10 0.11 -0.39 -0.55 8.43 7.70 1pjzA9 GLY 63 HA2 0.07 0.03 0.40 -0.51 4.01 3.99 1pjzA9 GLY 63 HA3 0.04 0.05 0.51 -0.51 4.01 4.10 1pjzA9 GLU 64 H 0.07 0.02 0.05 -0.55 8.60 8.19 1pjzA9 GLU 64 HA -0.05 -0.11 0.36 -0.75 4.29 3.74 1pjzA9 GLU 64 HB2 -0.01 0.26 0.29 -0.04 2.09 2.58 1pjzA9 GLU 64 HB3 -0.05 -0.07 0.09 -0.04 1.99 1.91 1pjzA9 GLU 64 HG2 -0.01 -0.08 -0.07 -0.04 2.34 2.14 1pjzA9 GLU 64 HG3 0.03 -0.07 -0.71 -0.04 2.34 1.54 1pjzA9 GLN 65 H -0.08 0.11 0.05 -0.55 8.47 8.01 1pjzA9 GLN 65 HA -0.05 0.02 0.36 -0.75 4.36 3.93 1pjzA9 GLN 65 HB2 0.01 -0.02 -0.48 -0.04 2.15 1.62 1pjzA9 GLN 65 HB3 -0.01 -0.09 -0.05 -0.04 2.02 1.83 1pjzA9 GLN 65 HG2 -0.01 -0.01 0.16 -0.04 2.40 2.50 1pjzA9 GLN 65 HG3 0.00 0.07 0.10 -0.04 2.39 2.52 1pjzA9 GLN 65 HE21 -0.03 0.00 0.09 -0.04 6.97 7.00 1pjzA9 GLN 65 HE22 -0.01 -0.06 0.04 -0.04 7.69 7.61 1pjzA9 PRO 66 HA -0.09 0.14 0.56 -0.51 4.44 4.54 1pjzA9 PRO 66 HB2 -0.39 0.14 0.08 -0.04 2.28 2.07 1pjzA9 PRO 66 HB3 -0.25 -0.04 0.16 -0.04 2.02 1.86 1pjzA9 PRO 66 HG2 0.03 -0.03 -0.11 -0.04 2.03 1.87 1pjzA9 PRO 66 HG3 0.13 0.04 -0.07 -0.04 2.03 2.09 1pjzA9 PRO 66 HD2 -0.04 -0.12 0.06 -0.04 3.68 3.54 1pjzA9 PRO 66 HD3 0.03 0.21 -0.10 -0.04 3.65 3.75 1pjzA9 HIS 67 H -0.06 0.65 0.30 -0.55 8.41 8.74 1pjzA9 HIS 67 HA -0.06 0.18 1.03 -0.75 4.63 5.02 1pjzA9 HIS 67 HB2 -0.06 0.02 0.13 -0.04 3.26 3.31 1pjzA9 HIS 67 HB3 -0.04 -0.03 0.06 -0.04 3.20 3.15 1pjzA9 HIS 67 HD2 -0.02 0.04 0.01 -0.04 6.97 6.95 1pjzA9 HIS 67 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1pjzA9 ILE 68 H -0.05 0.20 0.16 -0.55 8.25 8.01 1pjzA9 ILE 68 HA 0.11 0.28 1.00 -0.75 4.18 4.82 1pjzA9 ILE 68 HB -0.02 0.01 0.02 -0.04 1.89 1.86 1pjzA9 ILE 68 HG12 -0.19 0.06 -0.04 -0.04 1.49 1.27 1pjzA9 ILE 68 HG13 -0.46 0.01 -0.04 -0.04 1.21 0.68 1pjzA9 ILE 68 HG23 0.19 -0.02 -0.04 -0.04 0.93 1.01 1pjzA9 ILE 68 HD13 -0.44 0.01 -0.27 -0.04 0.88 0.13 1pjzA9 THR 69 H 0.20 0.28 0.34 -0.55 8.28 8.55 1pjzA9 THR 69 HA 0.10 0.19 0.89 -0.75 4.39 4.81 1pjzA9 THR 69 HB 0.10 0.13 -0.01 -0.04 4.32 4.50 1pjzA9 THR 69 HG23 0.09 -0.04 -0.28 -0.04 1.22 0.96 1pjzA9 SER 70 H 0.09 0.22 0.08 -0.55 8.46 8.30 1pjzA9 SER 70 HA 0.15 0.29 1.11 -0.75 4.49 5.28 1pjzA9 SER 70 HB2 0.09 -0.02 -0.02 -0.04 3.95 3.96 1pjzA9 SER 70 HB3 0.06 -0.02 0.20 -0.04 3.93 4.13 1pjzA9 GLN 71 H 0.19 0.33 -0.22 -0.55 8.47 8.22 1pjzA9 GLN 71 HA 0.07 0.14 0.60 -0.75 4.36 4.42 1pjzA9 GLN 71 HB2 0.33 -0.08 -0.12 -0.04 2.15 2.24 1pjzA9 GLN 71 HB3 0.22 0.06 -0.04 -0.04 2.02 2.22 1pjzA9 GLN 71 HG2 0.12 -0.06 -0.28 -0.04 2.40 2.14 1pjzA9 GLN 71 HG3 0.16 -0.02 -0.18 -0.04 2.39 2.30 1pjzA9 GLN 71 HE21 0.01 -0.04 -0.12 -0.04 6.97 6.78 1pjzA9 GLN 71 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1pjzA9 GLY 72 H 0.01 0.37 0.10 -0.55 8.43 8.37 1pjzA9 GLY 72 HA2 -0.05 0.06 0.36 -0.51 4.01 3.87 1pjzA9 GLY 72 HA3 -0.11 0.02 0.39 -0.51 4.01 3.79 1pjzA9 ASP 73 H -0.40 0.24 0.31 -0.55 8.40 8.00 1pjzA9 ASP 73 HA -0.09 0.23 0.89 -0.75 4.63 4.90 1pjzA9 ASP 73 HB2 -0.28 -0.03 0.02 -0.04 2.71 2.38 1pjzA9 ASP 73 HB3 -0.59 -0.01 0.10 -0.04 2.70 2.16 1pjzA9 PHE 74 H 0.05 0.36 -0.43 -0.55 8.34 7.77 1pjzA9 PHE 74 HA 0.11 0.15 0.79 -0.75 4.62 4.91 1pjzA9 PHE 74 HB2 0.16 0.13 -0.00 -0.04 3.15 3.40 1pjzA9 PHE 74 HB3 0.20 -0.09 0.05 -0.04 3.06 3.18 1pjzA9 PHE 74 HD2 0.16 0.11 -0.03 -0.04 7.28 7.47 1pjzA9 PHE 74 HE2 0.14 0.02 -0.04 -0.04 7.38 7.46 1pjzA9 PHE 74 HZ 0.18 -0.00 -0.03 -0.04 7.32 7.43 1pjzA9 LYS 75 H 0.30 0.07 0.21 -0.55 8.42 8.45 1pjzA9 LYS 75 HA 0.25 0.39 1.15 -0.75 4.32 5.36 1pjzA9 LYS 75 HB2 0.18 -0.05 -0.03 -0.04 1.87 1.93 1pjzA9 LYS 75 HB3 0.21 0.03 0.14 -0.04 1.79 2.13 1pjzA9 LYS 75 HG2 0.39 -0.06 0.07 -0.04 1.46 1.82 1pjzA9 LYS 75 HG3 0.25 0.11 0.08 -0.04 1.46 1.86 1pjzA9 LYS 75 HD2 0.14 -0.05 -0.05 -0.04 1.69 1.70 1pjzA9 LYS 75 HD3 0.42 -0.02 -0.06 -0.04 1.68 1.98 1pjzA9 LYS 75 HE2 0.46 0.00 -0.09 -0.04 2.99 3.33 1pjzA9 LYS 75 HE3 0.22 0.03 -0.10 -0.04 2.99 3.11 1pjzA9 VAL 76 H 0.30 0.44 0.29 -0.55 8.24 8.71 1pjzA9 VAL 76 HA 0.50 0.12 0.64 -0.75 4.13 4.63 1pjzA9 VAL 76 HB 0.20 -0.06 0.11 -0.04 2.12 2.33 1pjzA9 VAL 76 HG13 0.24 0.01 -0.13 -0.04 0.97 1.05 1pjzA9 VAL 76 HG23 0.36 -0.02 -0.43 -0.04 0.95 0.83 1pjzA9 TYR 77 H 0.51 0.29 0.03 -0.55 8.29 8.57 1pjzA9 TYR 77 HA 0.20 0.27 0.98 -0.75 4.56 5.27 1pjzA9 TYR 77 HB2 0.67 0.02 0.07 -0.04 3.06 3.79 1pjzA9 TYR 77 HB3 0.39 -0.10 0.36 -0.04 2.98 3.59 1pjzA9 TYR 77 HD2 0.14 -0.11 0.02 -0.04 7.15 7.16 1pjzA9 TYR 77 HE2 0.12 0.00 -0.11 -0.04 6.85 6.82 1pjzA9 ALA 78 H -0.02 0.70 0.30 -0.55 8.40 8.83 1pjzA9 ALA 78 HA 0.03 0.39 0.95 -0.75 4.34 4.96 1pjzA9 ALA 78 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1pjzA9 ALA 79 H -0.07 0.27 0.27 -0.55 8.40 8.32 1pjzA9 ALA 79 HA -0.19 0.15 0.94 -0.75 4.34 4.49 1pjzA9 ALA 79 HB3 -0.09 0.00 0.02 -0.04 1.41 1.31 1pjzA9 PRO 80 HA 0.01 0.07 0.55 -0.51 4.44 4.56 1pjzA9 PRO 80 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1pjzA9 PRO 80 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1pjzA9 PRO 80 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 1pjzA9 PRO 80 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 1pjzA9 PRO 80 HD2 -0.02 0.08 0.18 -0.04 3.68 3.87 1pjzA9 PRO 80 HD3 -0.05 0.12 0.23 -0.04 3.65 3.90 1pjzA9 GLY 81 H 0.03 0.22 0.10 -0.55 8.43 8.24 1pjzA9 GLY 81 HA2 0.02 0.02 0.35 -0.51 4.01 3.90 1pjzA9 GLY 81 HA3 0.02 0.18 0.83 -0.51 4.01 4.52 1pjzA9 ILE 82 H 0.05 0.16 -0.24 -0.55 8.25 7.67 1pjzA9 ILE 82 HA 0.10 0.22 0.94 -0.75 4.18 4.69 1pjzA9 ILE 82 HB 0.06 0.02 -0.04 -0.04 1.89 1.90 1pjzA9 ILE 82 HG12 0.09 0.05 0.06 -0.04 1.49 1.65 1pjzA9 ILE 82 HG13 0.08 -0.07 -0.08 -0.04 1.21 1.10 1pjzA9 ILE 82 HG23 0.11 -0.05 -0.07 -0.04 0.93 0.88 1pjzA9 ILE 82 HD13 0.14 0.02 -0.26 -0.04 0.88 0.75 1pjzA9 GLU 83 H 0.16 0.53 0.23 -0.55 8.60 8.98 1pjzA9 GLU 83 HA 0.14 0.16 0.77 -0.75 4.29 4.60 1pjzA9 GLU 83 HB2 0.17 0.07 0.13 -0.04 2.09 2.42 1pjzA9 GLU 83 HB3 0.19 -0.15 0.42 -0.04 1.99 2.41 1pjzA9 GLU 83 HG2 0.07 -0.09 0.05 -0.04 2.34 2.33 1pjzA9 GLU 83 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 1pjzA9 ILE 84 H 0.19 0.27 -0.52 -0.55 8.25 7.63 1pjzA9 ILE 84 HA 0.29 0.38 0.96 -0.75 4.18 5.06 1pjzA9 ILE 84 HB 0.18 -0.05 -0.11 -0.04 1.89 1.86 1pjzA9 ILE 84 HG12 0.15 0.01 -0.33 -0.04 1.49 1.27 1pjzA9 ILE 84 HG13 0.12 0.02 -0.31 -0.04 1.21 0.99 1pjzA9 ILE 84 HG23 0.26 -0.03 -0.32 -0.04 0.93 0.79 1pjzA9 ILE 84 HD13 0.01 0.01 -0.50 -0.04 0.88 0.36 1pjzA9 TRP 85 H 0.13 0.63 0.30 -0.55 7.97 8.48 1pjzA9 TRP 85 HA 0.19 0.43 0.54 -0.75 4.62 5.02 1pjzA9 TRP 85 HB2 0.14 -0.06 -0.00 -0.04 3.23 3.26 1pjzA9 TRP 85 HB3 0.10 0.07 -0.19 -0.04 3.23 3.17 1pjzA9 TRP 85 HD1 0.10 0.07 0.02 -0.04 7.22 7.37 1pjzA9 TRP 85 HE1 0.11 -0.07 -0.22 -0.04 10.20 9.98 1pjzA9 TRP 85 HE3 0.10 0.06 0.06 -0.04 7.59 7.77 1pjzA9 TRP 85 HZ2 0.10 0.03 -0.07 -0.04 7.44 7.47 1pjzA9 TRP 85 HZ3 0.02 -0.03 0.13 -0.04 7.13 7.22 1pjzA9 TRP 85 HH2 -0.28 -0.21 0.19 -0.04 7.19 6.85 1pjzA9 CYS 86 H 0.63 0.70 0.27 -0.55 8.50 9.55 1pjzA9 CYS 86 HA 0.06 -0.06 0.54 -0.75 4.58 4.37 1pjzA9 CYS 86 HB2 0.42 0.11 0.10 -0.04 2.97 3.56 1pjzA9 CYS 86 HB3 0.19 -0.01 0.12 -0.04 2.97 3.23 1pjzA9 GLY 87 H -0.05 0.59 0.38 -0.55 8.43 8.81 1pjzA9 GLY 87 HA2 0.03 0.05 0.45 -0.51 4.01 4.03 1pjzA9 GLY 87 HA3 0.16 0.22 0.71 -0.51 4.01 4.59 1pjzA9 ASP 88 H 0.15 0.64 0.30 -0.55 8.40 8.94 1pjzA9 ASP 88 HA -0.20 0.15 0.97 -0.75 4.63 4.80 1pjzA9 ASP 88 HB2 -0.09 -0.13 0.05 -0.04 2.71 2.50 1pjzA9 ASP 88 HB3 -0.64 0.04 -0.13 -0.04 2.70 1.94 1pjzA9 PHE 89 H -0.15 0.19 0.12 -0.55 8.34 7.95 1pjzA9 PHE 89 HA -0.32 0.12 0.98 -0.75 4.62 4.64 1pjzA9 PHE 89 HB2 -0.42 0.24 0.18 -0.04 3.15 3.11 1pjzA9 PHE 89 HB3 -0.26 -0.07 0.24 -0.04 3.06 2.93 1pjzA9 PHE 89 HD2 -0.36 -0.00 0.13 -0.04 7.28 7.01 1pjzA9 PHE 89 HE2 -0.31 0.01 -0.03 -0.04 7.38 7.00 1pjzA9 PHE 89 HZ -0.12 0.05 -0.04 -0.04 7.32 7.17 1pjzA9 PHE 90 H 0.63 0.03 0.12 -0.55 8.34 8.57 1pjzA9 PHE 90 HA -0.35 0.08 0.32 -0.75 4.62 3.91 1pjzA9 PHE 90 HB2 0.12 -0.10 -0.62 -0.04 3.15 2.50 1pjzA9 PHE 90 HB3 0.21 0.00 0.16 -0.04 3.06 3.40 1pjzA9 PHE 90 HD2 0.01 -0.07 0.05 -0.04 7.28 7.22 1pjzA9 PHE 90 HE2 0.05 -0.03 0.03 -0.04 7.38 7.39 1pjzA9 PHE 90 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1pjzA9 ALA 91 H -0.01 -0.01 0.20 -0.55 8.40 8.03 1pjzA9 ALA 91 HA -0.06 0.20 0.57 -0.75 4.34 4.29 1pjzA9 ALA 91 HB3 -0.07 0.04 -0.04 -0.04 1.41 1.29 1pjzA9 LEU 92 H -0.22 0.17 0.18 -0.55 8.37 7.95 1pjzA9 LEU 92 HA -0.29 0.22 0.65 -0.75 4.35 4.17 1pjzA9 LEU 92 HB2 -0.51 0.12 0.05 -0.04 1.64 1.26 1pjzA9 LEU 92 HB3 -1.40 -0.08 -0.27 -0.04 1.64 -0.15 1pjzA9 LEU 92 HG 0.57 0.03 -0.17 -0.04 1.64 2.03 1pjzA9 LEU 92 HD13 0.29 -0.08 -0.34 -0.04 0.93 0.76 1pjzA9 LEU 92 HD23 0.09 -0.04 -0.41 -0.04 0.89 0.50 1pjzA9 THR 93 H -0.07 0.24 0.08 -0.55 8.28 7.97 1pjzA9 THR 93 HA -0.00 0.24 0.98 -0.75 4.39 4.85 1pjzA9 THR 93 HB 0.01 -0.24 0.19 -0.04 4.32 4.25 1pjzA9 THR 93 HG23 -0.02 0.06 -0.01 -0.04 1.22 1.21 1pjzA9 ALA 94 H 0.09 0.30 0.08 -0.55 8.40 8.33 1pjzA9 ALA 94 HA 0.16 -0.01 0.28 -0.75 4.34 4.02 1pjzA9 ALA 94 HB3 0.13 0.03 -0.08 -0.04 1.41 1.45 1pjzA9 ARG 95 H 0.05 -0.03 -0.54 -0.55 8.46 7.38 1pjzA9 ARG 95 HA 0.04 0.00 0.21 -0.75 4.34 3.84 1pjzA9 ARG 95 HB2 -0.03 -0.05 -0.07 -0.04 1.90 1.71 1pjzA9 ARG 95 HB3 -0.01 0.50 -0.24 -0.04 1.80 2.01 1pjzA9 ARG 95 HG2 0.01 -0.17 0.06 -0.04 1.67 1.54 1pjzA9 ARG 95 HG3 0.03 -0.06 -0.10 -0.04 1.67 1.49 1pjzA9 ARG 95 HD2 -0.03 0.16 -0.02 -0.04 3.22 3.29 1pjzA9 ARG 95 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.14 1pjzA9 ASP 96 H 0.06 0.02 -0.09 -0.55 8.40 7.85 1pjzA9 ASP 96 HA 0.22 0.09 0.36 -0.75 4.63 4.55 1pjzA9 ASP 96 HB2 0.03 -0.06 0.13 -0.04 2.71 2.77 1pjzA9 ASP 96 HB3 0.02 -0.00 0.15 -0.04 2.70 2.83 1pjzA9 ILE 97 H 0.09 0.38 -0.18 -0.55 8.25 7.99 1pjzA9 ILE 97 HA 0.02 0.15 0.54 -0.75 4.18 4.14 1pjzA9 ILE 97 HB 0.07 0.02 -0.03 -0.04 1.89 1.91 1pjzA9 ILE 97 HG12 0.20 -0.10 -0.15 -0.04 1.49 1.40 1pjzA9 ILE 97 HG13 0.16 -0.06 -0.07 -0.04 1.21 1.20 1pjzA9 ILE 97 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 1pjzA9 ILE 97 HD13 0.19 0.07 -0.61 -0.04 0.88 0.49 1pjzA9 GLY 98 H 0.14 0.22 -0.34 -0.55 8.43 7.90 1pjzA9 GLY 98 HA2 0.20 0.00 0.23 -0.51 4.01 3.93 1pjzA9 GLY 98 HA3 0.15 0.11 0.32 -0.51 4.01 4.08 1pjzA9 HIS 99 H 0.14 0.37 -0.03 -0.55 8.41 8.34 1pjzA9 HIS 99 HA 0.03 -0.04 0.41 -0.75 4.63 4.28 1pjzA9 HIS 99 HB2 0.04 0.18 -0.46 -0.04 3.26 2.99 1pjzA9 HIS 99 HB3 0.04 -0.07 0.18 -0.04 3.20 3.31 1pjzA9 HIS 99 HD2 0.01 0.15 0.14 -0.04 6.97 7.23 1pjzA9 HIS 99 HE1 0.00 -0.06 0.00 -0.04 7.75 7.66 1pjzA9 CYS 100 H 0.20 0.33 0.49 -0.55 8.50 8.97 1pjzA9 CYS 100 HA 0.09 0.45 1.07 -0.75 4.58 5.44 1pjzA9 CYS 100 HB2 0.10 -0.04 0.17 -0.04 2.97 3.16 1pjzA9 CYS 100 HB3 0.07 -0.02 0.15 -0.04 2.97 3.13 1pjzA9 ALA 101 H 0.09 0.53 0.41 -0.55 8.40 8.88 1pjzA9 ALA 101 HA 0.12 -0.07 0.43 -0.75 4.34 4.06 1pjzA9 ALA 101 HB3 0.27 0.00 0.29 -0.04 1.41 1.94 1pjzA9 ALA 102 H 0.33 0.86 0.33 -0.55 8.40 9.37 1pjzA9 ALA 102 HA 0.21 -0.18 0.34 -0.75 4.34 3.96 1pjzA9 ALA 102 HB3 -0.02 -0.04 0.12 -0.04 1.41 1.42 1pjzA9 PHE 103 H 0.37 0.63 0.21 -0.55 8.34 8.99 1pjzA9 PHE 103 HA 0.32 0.12 0.74 -0.75 4.62 5.05 1pjzA9 PHE 103 HB2 0.22 0.03 0.14 -0.04 3.15 3.50 1pjzA9 PHE 103 HB3 0.23 -0.06 -0.32 -0.04 3.06 2.87 1pjzA9 PHE 103 HD2 0.20 0.20 -0.06 -0.04 7.28 7.58 1pjzA9 PHE 103 HE2 0.12 -0.03 -0.31 -0.04 7.38 7.12 1pjzA9 PHE 103 HZ 0.02 -0.06 -0.12 -0.04 7.32 7.13 1pjzA9 TYR 104 H 0.53 0.58 0.29 -0.55 8.29 9.14 1pjzA9 TYR 104 HA -0.42 0.19 1.15 -0.75 4.56 4.73 1pjzA9 TYR 104 HB2 -0.04 0.03 -0.06 -0.04 3.06 2.94 1pjzA9 TYR 104 HB3 -0.01 -0.07 0.07 -0.04 2.98 2.94 1pjzA9 TYR 104 HD2 -0.09 0.03 -0.04 -0.04 7.15 7.01 1pjzA9 TYR 104 HE2 -0.13 -0.08 0.00 -0.04 6.85 6.60 1pjzA9 ASP 105 H -0.62 0.59 0.29 -0.55 8.40 8.10 1pjzA9 ASP 105 HA 0.21 0.07 1.08 -0.75 4.63 5.25 1pjzA9 ASP 105 HB2 0.65 0.05 0.03 -0.04 2.71 3.40 1pjzA9 ASP 105 HB3 0.01 0.00 0.03 -0.04 2.70 2.71 1pjzA9 ARG 106 H -0.07 0.09 0.13 -0.55 8.46 8.07 1pjzA9 ARG 106 HA -0.18 0.24 1.09 -0.75 4.34 4.74 1pjzA9 ARG 106 HB2 -0.09 -0.03 0.15 -0.04 1.90 1.89 1pjzA9 ARG 106 HB3 -0.07 -0.00 0.03 -0.04 1.80 1.72 1pjzA9 ARG 106 HG2 -0.08 -0.02 -0.55 -0.04 1.67 0.98 1pjzA9 ARG 106 HG3 -0.11 -0.11 -0.22 -0.04 1.67 1.19 1pjzA9 ARG 106 HD2 -0.10 0.01 -0.11 -0.04 3.22 2.98 1pjzA9 ARG 106 HD3 -0.09 0.01 -0.07 -0.04 3.22 3.03 1pjzA9 ALA 107 H -0.11 0.09 0.25 -0.55 8.40 8.07 1pjzA9 ALA 107 HA -0.12 -0.07 0.52 -0.75 4.34 3.92 1pjzA9 ALA 107 HB3 -0.08 -0.03 0.22 -0.04 1.41 1.47 1pjzA9 ALA 108 H -0.15 -0.02 0.41 -0.55 8.40 8.10 1pjzA9 ALA 108 HA -0.16 0.29 0.96 -0.75 4.34 4.67 1pjzA9 ALA 108 HB3 -0.28 0.02 0.02 -0.04 1.41 1.13 1pjzA9 MET 109 H -0.18 0.09 0.23 -0.55 8.47 8.06 1pjzA9 MET 109 HA -0.26 0.15 0.50 -0.75 4.52 4.15 1pjzA9 MET 109 HB2 -0.37 0.09 0.08 -0.04 2.15 1.90 1pjzA9 MET 109 HB3 -0.18 0.05 0.11 -0.04 2.03 1.97 1pjzA9 MET 109 HG2 -0.13 -0.17 0.06 -0.04 2.63 2.36 1pjzA9 MET 109 HG3 -0.08 0.06 -0.07 -0.04 2.56 2.43 1pjzA9 MET 109 HE3 0.01 0.03 -0.02 -0.04 2.10 2.08 1pjzA9 ILE 110 H -0.14 -0.06 -0.55 -0.55 8.25 6.95 1pjzA9 ILE 110 HA -0.07 0.17 0.66 -0.75 4.18 4.19 1pjzA9 ILE 110 HB -0.02 -0.08 0.23 -0.04 1.89 1.98 1pjzA9 ILE 110 HG12 -0.06 -0.01 0.01 -0.04 1.49 1.39 1pjzA9 ILE 110 HG13 -0.10 -0.24 -0.10 -0.04 1.21 0.73 1pjzA9 ILE 110 HG23 -0.05 0.03 0.04 -0.04 0.93 0.91 1pjzA9 ILE 110 HD13 -0.07 0.06 -0.47 -0.04 0.88 0.36 1pjzA9 ALA 111 H -0.14 0.20 -0.34 -0.55 8.40 7.57 1pjzA9 ALA 111 HA -0.08 0.38 0.81 -0.75 4.34 4.70 1pjzA9 ALA 111 HB3 -0.09 -0.03 -0.00 -0.04 1.41 1.26 1pjzA9 LEU 112 H -0.18 0.22 0.16 -0.55 8.37 8.03 1pjzA9 LEU 112 HA -0.13 0.11 0.53 -0.75 4.35 4.11 1pjzA9 LEU 112 HB2 -0.17 -0.03 0.10 -0.04 1.64 1.50 1pjzA9 LEU 112 HB3 -0.08 -0.10 0.05 -0.04 1.64 1.47 1pjzA9 LEU 112 HG -0.04 0.05 0.01 -0.04 1.64 1.62 1pjzA9 LEU 112 HD13 -0.13 0.01 0.01 -0.04 0.93 0.77 1pjzA9 LEU 112 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.88 1pjzA9 PRO 113 HA -0.38 0.27 0.47 -0.51 4.44 4.29 1pjzA9 PRO 113 HB2 -0.07 -0.25 0.23 -0.04 2.28 2.14 1pjzA9 PRO 113 HB3 -0.16 0.17 0.16 -0.04 2.02 2.14 1pjzA9 PRO 113 HG2 -0.02 -0.21 0.09 -0.04 2.03 1.84 1pjzA9 PRO 113 HG3 -0.06 0.16 0.11 -0.04 2.03 2.20 1pjzA9 PRO 113 HD2 -0.05 -0.02 0.16 -0.04 3.68 3.73 1pjzA9 PRO 113 HD3 -0.09 0.25 0.23 -0.04 3.65 3.99 1pjzA9 ALA 114 H -0.07 0.14 0.17 -0.55 8.40 8.10 1pjzA9 ALA 114 HA -0.10 0.21 0.64 -0.75 4.34 4.33 1pjzA9 ALA 114 HB3 0.26 0.05 0.08 -0.04 1.41 1.76 1pjzA9 ASP 115 H 0.08 0.09 0.10 -0.55 8.40 8.13 1pjzA9 ASP 115 HA 0.14 0.16 0.36 -0.75 4.63 4.53 1pjzA9 ASP 115 HB2 0.06 0.04 0.16 -0.04 2.71 2.93 1pjzA9 ASP 115 HB3 0.05 -0.09 0.13 -0.04 2.70 2.75 1pjzA9 MET 116 H 0.05 0.08 -0.14 -0.55 8.47 7.92 1pjzA9 MET 116 HA 0.10 0.11 0.32 -0.75 4.52 4.30 1pjzA9 MET 116 HB2 0.04 0.00 0.10 -0.04 2.15 2.25 1pjzA9 MET 116 HB3 0.04 0.02 -0.00 -0.04 2.03 2.04 1pjzA9 MET 116 HG2 0.10 0.05 0.00 -0.04 2.63 2.73 1pjzA9 MET 116 HG3 0.20 0.00 -0.09 -0.04 2.56 2.63 1pjzA9 MET 116 HE3 0.05 0.00 0.02 -0.04 2.10 2.13 1pjzA9 ARG 117 H 0.04 0.26 -0.48 -0.55 8.46 7.73 1pjzA9 ARG 117 HA 0.12 -0.02 0.30 -0.75 4.34 3.99 1pjzA9 ARG 117 HB2 -0.17 0.25 0.18 -0.04 1.90 2.13 1pjzA9 ARG 117 HB3 -0.06 -0.10 -0.02 -0.04 1.80 1.58 1pjzA9 ARG 117 HG2 -0.25 0.30 -0.09 -0.04 1.67 1.58 1pjzA9 ARG 117 HG3 -0.37 -0.10 0.15 -0.04 1.67 1.32 1pjzA9 ARG 117 HD2 -0.10 -0.05 -0.10 -0.04 3.22 2.93 1pjzA9 ARG 117 HD3 -0.27 -0.02 -0.10 -0.04 3.22 2.80 1pjzA9 GLU 118 H 0.35 0.60 -0.42 -0.55 8.60 8.59 1pjzA9 GLU 118 HA 0.31 -0.04 0.39 -0.75 4.29 4.20 1pjzA9 GLU 118 HB2 0.19 0.18 0.28 -0.04 2.09 2.70 1pjzA9 GLU 118 HB3 0.07 -0.03 -0.01 -0.04 1.99 1.99 1pjzA9 GLU 118 HG2 0.05 -0.12 0.01 -0.04 2.34 2.23 1pjzA9 GLU 118 HG3 0.37 -0.01 -0.09 -0.04 2.34 2.56 1pjzA9 ARG 119 H 0.11 0.54 -0.07 -0.55 8.46 8.49 1pjzA9 ARG 119 HA -0.18 0.07 0.48 -0.75 4.34 3.96 1pjzA9 ARG 119 HB2 -0.01 0.05 0.05 -0.04 1.90 1.94 1pjzA9 ARG 119 HB3 -0.32 -0.02 0.09 -0.04 1.80 1.51 1pjzA9 ARG 119 HG2 0.04 0.13 0.09 -0.04 1.67 1.88 1pjzA9 ARG 119 HG3 0.04 -0.11 -0.07 -0.04 1.67 1.50 1pjzA9 ARG 119 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 1pjzA9 ARG 119 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1pjzA9 TYR 120 H 0.26 0.37 -0.34 -0.55 8.29 8.03 1pjzA9 TYR 120 HA 0.15 0.08 0.53 -0.75 4.56 4.56 1pjzA9 TYR 120 HB2 0.09 0.11 0.06 -0.04 3.06 3.27 1pjzA9 TYR 120 HB3 0.12 0.05 0.09 -0.04 2.98 3.19 1pjzA9 TYR 120 HD2 0.06 -0.00 -0.13 -0.04 7.15 7.04 1pjzA9 TYR 120 HE2 -0.17 -0.01 -0.02 -0.04 6.85 6.60 1pjzA9 VAL 121 H 0.36 0.79 0.06 -0.55 8.24 8.90 1pjzA9 VAL 121 HA 0.60 -0.01 0.45 -0.75 4.13 4.42 1pjzA9 VAL 121 HB 0.57 -0.04 0.05 -0.04 2.12 2.66 1pjzA9 VAL 121 HG13 0.44 -0.06 0.01 -0.04 0.97 1.33 1pjzA9 VAL 121 HG23 0.28 0.06 -0.09 -0.04 0.95 1.15 1pjzA9 GLN 122 H 0.17 0.52 -0.18 -0.55 8.47 8.43 1pjzA9 GLN 122 HA 0.05 0.11 0.36 -0.75 4.36 4.13 1pjzA9 GLN 122 HB2 0.03 0.01 0.01 -0.04 2.15 2.16 1pjzA9 GLN 122 HB3 0.05 0.11 0.10 -0.04 2.02 2.24 1pjzA9 GLN 122 HG2 -0.15 -0.08 0.18 -0.04 2.40 2.31 1pjzA9 GLN 122 HG3 -0.02 0.03 -0.15 -0.04 2.39 2.22 1pjzA9 GLN 122 HE21 -0.00 0.26 -0.23 -0.04 6.97 6.96 1pjzA9 GLN 122 HE22 -0.02 -0.06 -0.12 -0.04 7.69 7.45 1pjzA9 HIS 123 H 0.08 0.43 -0.30 -0.55 8.41 8.08 1pjzA9 HIS 123 HA 0.02 0.05 0.40 -0.75 4.63 4.35 1pjzA9 HIS 123 HB2 0.04 0.10 0.24 -0.04 3.26 3.61 1pjzA9 HIS 123 HB3 0.06 -0.08 0.05 -0.04 3.20 3.18 1pjzA9 HIS 123 HD2 0.10 -0.07 -0.01 -0.04 6.97 6.94 1pjzA9 HIS 123 HE1 0.04 -0.02 0.00 -0.04 7.75 7.72 1pjzA9 LEU 124 H 0.18 0.42 -0.48 -0.55 8.37 7.94 1pjzA9 LEU 124 HA 0.11 -0.01 0.44 -0.75 4.35 4.14 1pjzA9 LEU 124 HB2 0.24 0.19 0.14 -0.04 1.64 2.17 1pjzA9 LEU 124 HB3 0.36 0.04 0.17 -0.04 1.64 2.18 1pjzA9 LEU 124 HG 0.02 -0.10 -0.04 -0.04 1.64 1.48 1pjzA9 LEU 124 HD13 0.12 0.00 -0.19 -0.04 0.93 0.83 1pjzA9 LEU 124 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1pjzA9 GLU 125 H -0.28 0.77 0.04 -0.55 8.60 8.58 1pjzA9 GLU 125 HA -0.70 -0.04 0.27 -0.75 4.29 3.07 1pjzA9 GLU 125 HB2 -0.95 0.02 -0.01 -0.04 2.09 1.11 1pjzA9 GLU 125 HB3 -2.58 -0.11 0.03 -0.04 1.99 -0.70 1pjzA9 GLU 125 HG2 -0.30 -0.11 -0.09 -0.04 2.34 1.80 1pjzA9 GLU 125 HG3 -0.23 0.05 0.27 -0.04 2.34 2.38 1pjzA9 ALA 126 H -0.10 0.23 -0.82 -0.55 8.40 7.16 1pjzA9 ALA 126 HA -0.10 0.08 0.49 -0.75 4.34 4.05 1pjzA9 ALA 126 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1pjzA9 LEU 127 H -0.01 0.48 0.02 -0.55 8.37 8.31 1pjzA9 LEU 127 HA -0.02 0.09 0.64 -0.75 4.35 4.31 1pjzA9 LEU 127 HB2 0.02 -0.22 0.21 -0.04 1.64 1.60 1pjzA9 LEU 127 HB3 0.01 0.02 0.14 -0.04 1.64 1.76 1pjzA9 LEU 127 HG 0.08 0.34 0.24 -0.04 1.64 2.27 1pjzA9 LEU 127 HD13 0.10 0.02 -0.26 -0.04 0.93 0.75 1pjzA9 LEU 127 HD23 0.09 -0.05 0.02 -0.04 0.89 0.90 1pjzA9 MET 128 H -0.10 0.19 -0.66 -0.55 8.47 7.35 1pjzA9 MET 128 HA -0.01 -0.16 0.14 -0.75 4.52 3.73 1pjzA9 MET 128 HB2 -0.23 0.21 0.05 -0.04 2.15 2.13 1pjzA9 MET 128 HB3 -0.08 0.03 -0.07 -0.04 2.03 1.87 1pjzA9 MET 128 HG2 -0.09 -0.00 -0.37 -0.04 2.63 2.12 1pjzA9 MET 128 HG3 -0.29 -0.13 -0.37 -0.04 2.56 1.73 1pjzA9 MET 128 HE3 -0.24 -0.03 -0.14 -0.04 2.10 1.65 1pjzA9 PRO 129 HA -0.02 0.10 0.52 -0.51 4.44 4.53 1pjzA9 PRO 129 HB2 0.06 0.10 -0.17 -0.04 2.28 2.22 1pjzA9 PRO 129 HB3 0.09 -0.20 -0.03 -0.04 2.02 1.84 1pjzA9 PRO 129 HG2 0.13 -0.00 -0.25 -0.04 2.03 1.86 1pjzA9 PRO 129 HG3 0.15 0.02 -0.12 -0.04 2.03 2.05 1pjzA9 PRO 129 HD2 0.05 0.07 -0.04 -0.04 3.68 3.73 1pjzA9 PRO 129 HD3 0.06 0.06 0.01 -0.04 3.65 3.73 1pjzA9 GLN 130 H -0.03 0.34 0.20 -0.55 8.47 8.44 1pjzA9 GLN 130 HA -0.04 0.26 0.94 -0.75 4.36 4.77 1pjzA9 GLN 130 HB2 -0.11 -0.04 0.05 -0.04 2.15 2.01 1pjzA9 GLN 130 HB3 -0.05 0.02 0.06 -0.04 2.02 2.00 1pjzA9 GLN 130 HG2 -0.03 0.03 0.07 -0.04 2.40 2.42 1pjzA9 GLN 130 HG3 -0.06 0.04 0.04 -0.04 2.39 2.37 1pjzA9 GLN 130 HE21 -0.06 0.03 -0.00 -0.04 6.97 6.90 1pjzA9 GLN 130 HE22 -0.04 -0.05 -0.00 -0.04 7.69 7.56 1pjzA9 ALA 131 H 0.02 0.48 0.18 -0.55 8.40 8.54 1pjzA9 ALA 131 HA 0.04 0.33 0.91 -0.75 4.34 4.86 1pjzA9 ALA 131 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1pjzA9 CYS 132 H 0.09 0.70 0.15 -0.55 8.50 8.89 1pjzA9 CYS 132 HA 0.08 0.27 0.46 -0.75 4.58 4.63 1pjzA9 CYS 132 HB2 0.20 0.04 -0.43 -0.04 2.97 2.74 1pjzA9 CYS 132 HB3 0.15 0.02 -0.56 -0.04 2.97 2.53 1pjzA9 SER 133 H 0.01 0.63 0.53 -0.55 8.46 9.08 1pjzA9 SER 133 HA 0.07 0.04 0.94 -0.75 4.49 4.78 1pjzA9 SER 133 HB2 -0.05 0.01 0.06 -0.04 3.95 3.93 1pjzA9 SER 133 HB3 -0.15 0.12 0.20 -0.04 3.93 4.06 1pjzA9 GLY 134 H 0.17 0.54 0.44 -0.55 8.43 9.02 1pjzA9 GLY 134 HA2 -0.10 0.14 0.77 -0.51 4.01 4.32 1pjzA9 GLY 134 HA3 0.17 0.01 0.38 -0.51 4.01 4.07 1pjzA9 LEU 135 H -0.65 0.57 0.37 -0.55 8.37 8.11 1pjzA9 LEU 135 HA -0.25 0.16 1.02 -0.75 4.35 4.53 1pjzA9 LEU 135 HB2 0.09 0.11 -0.11 -0.04 1.64 1.69 1pjzA9 LEU 135 HB3 0.03 -0.07 0.22 -0.04 1.64 1.78 1pjzA9 LEU 135 HG -0.03 -0.12 -0.12 -0.04 1.64 1.34 1pjzA9 LEU 135 HD13 -0.28 0.02 -0.18 -0.04 0.93 0.45 1pjzA9 LEU 135 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.66 1pjzA9 LEU 136 H -0.24 0.68 0.26 -0.55 8.37 8.52 1pjzA9 LEU 136 HA -0.32 0.04 0.71 -0.75 4.35 4.03 1pjzA9 LEU 136 HB2 -0.13 0.06 0.08 -0.04 1.64 1.60 1pjzA9 LEU 136 HB3 -0.05 -0.03 0.10 -0.04 1.64 1.61 1pjzA9 LEU 136 HG -0.12 -0.01 -0.15 -0.04 1.64 1.32 1pjzA9 LEU 136 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1pjzA9 LEU 136 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.76 1pjzA9 ILE 137 H -0.32 0.44 0.12 -0.55 8.25 7.94 1pjzA9 ILE 137 HA -0.30 0.16 1.05 -0.75 4.18 4.34 1pjzA9 ILE 137 HB -0.30 -0.05 0.33 -0.04 1.89 1.83 1pjzA9 ILE 137 HG12 -0.94 0.33 0.04 -0.04 1.49 0.88 1pjzA9 ILE 137 HG13 -0.74 -0.10 0.02 -0.04 1.21 0.35 1pjzA9 ILE 137 HG23 -0.16 -0.02 0.02 -0.04 0.93 0.72 1pjzA9 ILE 137 HD13 -0.33 -0.01 -0.38 -0.04 0.88 0.13 1pjzA9 THR 138 H -0.28 0.81 0.33 -0.55 8.28 8.59 1pjzA9 THR 138 HA -0.12 0.05 0.97 -0.75 4.39 4.53 1pjzA9 THR 138 HB -0.08 0.03 0.10 -0.04 4.32 4.33 1pjzA9 THR 138 HG23 -0.08 -0.03 -0.22 -0.04 1.22 0.84 1pjzA9 LEU 139 H -0.05 0.21 0.25 -0.55 8.37 8.24 1pjzA9 LEU 139 HA 0.00 0.04 0.99 -0.75 4.35 4.63 1pjzA9 LEU 139 HB2 -0.01 0.12 -0.04 -0.04 1.64 1.68 1pjzA9 LEU 139 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 1pjzA9 LEU 139 HG -0.04 -0.04 -0.12 -0.04 1.64 1.39 1pjzA9 LEU 139 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.65 1pjzA9 LEU 139 HD23 -0.07 0.03 -0.11 -0.04 0.89 0.71 1pjzA9 GLU 140 H 0.09 0.33 0.21 -0.55 8.60 8.68 1pjzA9 GLU 140 HA 0.03 0.22 0.95 -0.75 4.29 4.73 1pjzA9 GLU 140 HB2 0.12 0.01 -0.13 -0.04 2.09 2.06 1pjzA9 GLU 140 HB3 0.23 -0.24 0.18 -0.04 1.99 2.11 1pjzA9 GLU 140 HG2 0.01 0.17 -0.22 -0.04 2.34 2.25 1pjzA9 GLU 140 HG3 -0.02 0.07 -0.03 -0.04 2.34 2.33 1pjzA9 TYR 141 H 0.38 -0.08 0.24 -0.55 8.29 8.28 1pjzA9 TYR 141 HA -0.01 0.11 0.39 -0.75 4.56 4.28 1pjzA9 TYR 141 HB2 -0.01 -0.31 0.37 -0.04 3.06 3.07 1pjzA9 TYR 141 HB3 -0.01 0.19 0.24 -0.04 2.98 3.35 1pjzA9 TYR 141 HD2 -0.00 0.11 0.16 -0.04 7.15 7.37 1pjzA9 TYR 141 HE2 -0.00 0.07 -0.00 -0.04 6.85 6.87 1pjzA9 ASP 142 H 0.15 -0.14 -0.02 -0.55 8.40 7.84 1pjzA9 ASP 142 HA 0.05 -0.05 0.32 -0.75 4.63 4.20 1pjzA9 ASP 142 HB2 0.01 0.11 -0.11 -0.04 2.71 2.68 1pjzA9 ASP 142 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 1pjzA9 GLN 143 H 0.01 -0.24 0.21 -0.55 8.47 7.91 1pjzA9 GLN 143 HA 0.00 0.07 0.46 -0.75 4.36 4.14 1pjzA9 GLN 143 HB2 -0.01 -0.07 0.16 -0.04 2.15 2.19 1pjzA9 GLN 143 HB3 -0.01 0.51 0.34 -0.04 2.02 2.82 1pjzA9 GLN 143 HG2 -0.03 0.20 -0.15 -0.04 2.40 2.37 1pjzA9 GLN 143 HG3 -0.02 -0.10 -0.09 -0.04 2.39 2.14 1pjzA9 GLN 143 HE21 -0.08 0.24 0.01 -0.04 6.97 7.10 1pjzA9 GLN 143 HE22 -0.09 -0.09 -0.01 -0.04 7.69 7.45 1pjzA9 ALA 144 H -0.00 0.07 0.11 -0.55 8.40 8.03 1pjzA9 ALA 144 HA -0.01 0.27 0.92 -0.75 4.34 4.77 1pjzA9 ALA 144 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1pjzA9 LEU 145 H -0.00 0.05 -0.12 -0.55 8.37 7.75 1pjzA9 LEU 145 HA -0.00 0.12 0.34 -0.75 4.35 4.06 1pjzA9 LEU 145 HB2 0.00 0.12 0.13 -0.04 1.64 1.85 1pjzA9 LEU 145 HB3 0.01 0.29 -0.09 -0.04 1.64 1.80 1pjzA9 LEU 145 HG 0.02 0.13 -0.09 -0.04 1.64 1.66 1pjzA9 LEU 145 HD13 0.02 -0.09 -0.11 -0.04 0.93 0.71 1pjzA9 LEU 145 HD23 0.00 -0.00 -0.62 -0.04 0.89 0.22 1pjzA9 LEU 146 H -0.00 -0.17 0.03 -0.55 8.37 7.69 1pjzA9 LEU 146 HA -0.01 0.19 0.70 -0.75 4.35 4.47 1pjzA9 LEU 146 HB2 0.00 -0.17 0.01 -0.04 1.64 1.44 1pjzA9 LEU 146 HB3 -0.01 0.22 -0.18 -0.04 1.64 1.63 1pjzA9 LEU 146 HG -0.01 0.02 -0.04 -0.04 1.64 1.56 1pjzA9 LEU 146 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 1pjzA9 LEU 146 HD23 -0.03 0.03 0.06 -0.04 0.89 0.91 1pjzA9 GLU 147 H -0.02 0.08 0.11 -0.55 8.60 8.22 1pjzA9 GLU 147 HA -0.02 0.06 0.41 -0.75 4.29 3.98 1pjzA9 GLU 147 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1pjzA9 GLU 147 HB3 -0.03 0.02 0.14 -0.04 1.99 2.08 1pjzA9 GLU 147 HG2 -0.04 -0.04 0.10 -0.04 2.34 2.32 1pjzA9 GLU 147 HG3 -0.04 -0.05 0.22 -0.04 2.34 2.43 1pjzA9 GLY 148 H -0.02 0.15 0.18 -0.55 8.43 8.20 1pjzA9 GLY 148 HA2 -0.02 0.05 0.40 -0.51 4.01 3.93 1pjzA9 GLY 148 HA3 -0.03 0.07 0.54 -0.51 4.01 4.08 1pjzA9 PRO 149 HA 0.01 0.08 0.61 -0.51 4.44 4.63 1pjzA9 PRO 149 HB2 0.05 0.05 0.08 -0.04 2.28 2.42 1pjzA9 PRO 149 HB3 0.01 0.13 0.21 -0.04 2.02 2.34 1pjzA9 PRO 149 HG2 0.02 0.03 0.16 -0.04 2.03 2.20 1pjzA9 PRO 149 HG3 0.01 0.02 0.15 -0.04 2.03 2.17 1pjzA9 PRO 149 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1pjzA9 PRO 149 HD3 -0.01 0.04 0.24 -0.04 3.65 3.88 1pjzA9 PRO 150 HA 0.01 0.14 0.42 -0.51 4.44 4.50 1pjzA9 PRO 150 HB2 -0.00 -0.03 -0.01 -0.04 2.28 2.19 1pjzA9 PRO 150 HB3 -0.02 -0.15 0.00 -0.04 2.02 1.81 1pjzA9 PRO 150 HG2 0.01 0.48 0.00 -0.04 2.03 2.48 1pjzA9 PRO 150 HG3 -0.00 -0.21 -0.11 -0.04 2.03 1.66 1pjzA9 PRO 150 HD2 0.01 0.25 0.31 -0.04 3.68 4.21 1pjzA9 PRO 150 HD3 -0.00 0.27 0.17 -0.04 3.65 4.04 1pjzA9 PHE 151 H 0.11 0.22 0.45 -0.55 8.34 8.56 1pjzA9 PHE 151 HA -0.08 0.19 0.64 -0.75 4.62 4.62 1pjzA9 PHE 151 HB2 -0.14 0.25 0.14 -0.04 3.15 3.35 1pjzA9 PHE 151 HB3 -0.17 -0.12 0.07 -0.04 3.06 2.79 1pjzA9 PHE 151 HD2 -0.12 0.03 -0.04 -0.04 7.28 7.11 1pjzA9 PHE 151 HE2 -0.06 -0.03 -0.00 -0.04 7.38 7.24 1pjzA9 PHE 151 HZ -0.04 -0.04 0.00 -0.04 7.32 7.20 1pjzA9 SER 152 H -0.01 0.11 -0.49 -0.55 8.46 7.52 1pjzA9 SER 152 HA -0.04 0.21 0.35 -0.75 4.49 4.25 1pjzA9 SER 152 HB2 -0.10 -0.13 0.04 -0.04 3.95 3.72 1pjzA9 SER 152 HB3 -0.07 0.08 -0.06 -0.04 3.93 3.84 1pjzA9 VAL 153 H -0.03 -0.08 -0.32 -0.55 8.24 7.26 1pjzA9 VAL 153 HA -0.10 0.18 0.25 -0.75 4.13 3.70 1pjzA9 VAL 153 HB -0.16 0.07 -0.18 -0.04 2.12 1.80 1pjzA9 VAL 153 HG13 0.09 -0.06 -0.13 -0.04 0.97 0.84 1pjzA9 VAL 153 HG23 -0.30 0.03 -0.13 -0.04 0.95 0.51 1pjzA9 PRO 154 HA -0.03 0.11 0.59 -0.51 4.44 4.60 1pjzA9 PRO 154 HB2 0.01 -0.15 0.07 -0.04 2.28 2.17 1pjzA9 PRO 154 HB3 -0.04 0.13 0.14 -0.04 2.02 2.21 1pjzA9 PRO 154 HG2 0.10 -0.07 0.13 -0.04 2.03 2.15 1pjzA9 PRO 154 HG3 -0.00 0.14 0.11 -0.04 2.03 2.24 1pjzA9 PRO 154 HD2 -0.02 -0.01 0.19 -0.04 3.68 3.80 1pjzA9 PRO 154 HD3 -0.05 0.37 0.14 -0.04 3.65 4.07 1pjzA9 GLN 155 H -0.16 0.24 0.13 -0.55 8.47 8.13 1pjzA9 GLN 155 HA -0.90 0.04 0.19 -0.75 4.36 2.93 1pjzA9 GLN 155 HB2 -0.58 0.04 0.06 -0.04 2.15 1.63 1pjzA9 GLN 155 HB3 -0.21 0.04 -0.07 -0.04 2.02 1.74 1pjzA9 GLN 155 HG2 -0.69 -0.05 -0.14 -0.04 2.40 1.48 1pjzA9 GLN 155 HG3 -0.36 0.04 -0.27 -0.04 2.39 1.76 1pjzA9 GLN 155 HE21 -0.08 0.11 -0.19 -0.04 6.97 6.77 1pjzA9 GLN 155 HE22 -0.04 -0.11 -0.47 -0.04 7.69 7.03 1pjzA9 THR 156 H -0.06 0.03 -0.62 -0.55 8.28 7.09 1pjzA9 THR 156 HA -0.03 0.12 0.31 -0.75 4.39 4.04 1pjzA9 THR 156 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 1pjzA9 THR 156 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 1pjzA9 TRP 157 H 0.18 0.69 -0.13 -0.55 7.97 8.17 1pjzA9 TRP 157 HA -0.02 0.10 0.45 -0.75 4.62 4.39 1pjzA9 TRP 157 HB2 -0.02 0.02 0.12 -0.04 3.23 3.31 1pjzA9 TRP 157 HB3 -0.05 0.03 0.09 -0.04 3.23 3.26 1pjzA9 TRP 157 HD1 0.02 0.03 0.01 -0.04 7.22 7.23 1pjzA9 TRP 157 HE1 0.01 -0.05 -0.01 -0.04 10.20 10.11 1pjzA9 TRP 157 HE3 -0.06 -0.02 -0.25 -0.04 7.59 7.22 1pjzA9 TRP 157 HZ2 0.01 0.25 0.06 -0.04 7.44 7.72 1pjzA9 TRP 157 HZ3 -0.03 -0.01 -0.10 -0.04 7.13 6.94 1pjzA9 TRP 157 HH2 0.03 -0.00 -0.48 -0.04 7.19 6.69 1pjzA9 LEU 158 H 0.29 0.28 -0.16 -0.55 8.37 8.24 1pjzA9 LEU 158 HA 0.03 -0.09 0.33 -0.75 4.35 3.87 1pjzA9 LEU 158 HB2 -0.15 0.10 -0.04 -0.04 1.64 1.51 1pjzA9 LEU 158 HB3 -0.17 0.03 -0.05 -0.04 1.64 1.41 1pjzA9 LEU 158 HG 0.53 -0.04 -0.08 -0.04 1.64 2.01 1pjzA9 LEU 158 HD13 -0.00 -0.00 -0.25 -0.04 0.93 0.63 1pjzA9 LEU 158 HD23 0.03 -0.00 -0.05 -0.04 0.89 0.82 1pjzA9 HIS 159 H 0.01 0.30 -0.83 -0.55 8.41 7.35 1pjzA9 HIS 159 HA -0.11 0.08 0.46 -0.75 4.63 4.31 1pjzA9 HIS 159 HB2 -0.11 0.13 -0.00 -0.04 3.26 3.23 1pjzA9 HIS 159 HB3 -0.08 0.04 -0.03 -0.04 3.20 3.09 1pjzA9 HIS 159 HD2 -0.04 0.02 0.03 -0.04 6.97 6.94 1pjzA9 HIS 159 HE1 -0.02 0.12 0.07 -0.04 7.75 7.88 1pjzA9 ARG 160 H -0.14 0.29 -0.17 -0.55 8.46 7.88 1pjzA9 ARG 160 HA -0.08 0.10 0.66 -0.75 4.34 4.27 1pjzA9 ARG 160 HB2 -0.12 -0.07 0.11 -0.04 1.90 1.78 1pjzA9 ARG 160 HB3 -0.11 0.11 0.21 -0.04 1.80 1.97 1pjzA9 ARG 160 HG2 -0.78 -0.00 0.21 -0.04 1.67 1.05 1pjzA9 ARG 160 HG3 -0.52 0.05 -0.55 -0.04 1.67 0.61 1pjzA9 ARG 160 HD2 -0.36 -0.08 -0.04 -0.04 3.22 2.70 1pjzA9 ARG 160 HD3 -0.17 0.01 -0.05 -0.04 3.22 2.98 1pjzA9 VAL 161 H -0.52 0.44 -0.00 -0.55 8.24 7.61 1pjzA9 VAL 161 HA -0.26 0.28 0.94 -0.75 4.13 4.34 1pjzA9 VAL 161 HB -0.58 0.02 -0.01 -0.04 2.12 1.51 1pjzA9 VAL 161 HG13 -2.40 -0.04 -0.05 -0.04 0.97 -1.56 1pjzA9 VAL 161 HG23 -0.31 -0.02 -0.17 -0.04 0.95 0.41 1pjzA9 MET 162 H -0.39 -0.04 0.10 -0.55 8.47 7.60 1pjzA9 MET 162 HA 0.37 0.00 0.23 -0.75 4.52 4.37 1pjzA9 MET 162 HB2 -0.19 -0.23 0.31 -0.04 2.15 2.00 1pjzA9 MET 162 HB3 -0.57 -0.04 0.09 -0.04 2.03 1.47 1pjzA9 MET 162 HG2 0.28 0.04 0.01 -0.04 2.63 2.93 1pjzA9 MET 162 HG3 0.03 -0.09 0.03 -0.04 2.56 2.49 1pjzA9 MET 162 HE3 -0.22 -0.02 -0.02 -0.04 2.10 1.80 1pjzA9 SER 163 H -0.09 -0.06 -1.85 -0.55 8.46 5.91 1pjzA9 SER 163 HA -0.06 0.07 0.84 -0.75 4.49 4.58 1pjzA9 SER 163 HB2 -0.27 -0.16 0.14 -0.04 3.95 3.62 1pjzA9 SER 163 HB3 -0.09 0.08 -0.12 -0.04 3.93 3.76 1pjzA9 GLY 164 H 0.21 0.03 0.14 -0.55 8.43 8.27 1pjzA9 GLY 164 HA2 0.03 -0.01 0.29 -0.51 4.01 3.80 1pjzA9 GLY 164 HA3 0.02 0.20 0.71 -0.51 4.01 4.43 1pjzA9 ASN 165 H 0.10 0.06 0.17 -0.55 8.53 8.31 1pjzA9 ASN 165 HA -0.08 0.08 0.33 -0.75 4.76 4.34 1pjzA9 ASN 165 HB2 -0.45 0.00 -0.39 -0.04 2.88 2.01 1pjzA9 ASN 165 HB3 -0.66 -0.05 -0.02 -0.04 2.79 2.01 1pjzA9 ASN 165 HD21 -0.13 -0.10 0.03 -0.04 7.03 6.79 1pjzA9 ASN 165 HD22 -0.19 -0.04 0.08 -0.04 7.74 7.55 1pjzA9 TRP 166 H 0.53 0.15 0.23 -0.55 7.97 8.34 1pjzA9 TRP 166 HA 0.01 0.38 0.75 -0.75 4.62 5.01 1pjzA9 TRP 166 HB2 0.04 -0.14 -0.40 -0.04 3.23 2.69 1pjzA9 TRP 166 HB3 0.06 0.06 -0.25 -0.04 3.23 3.06 1pjzA9 TRP 166 HD1 -0.04 -0.19 0.23 -0.04 7.22 7.17 1pjzA9 TRP 166 HE1 -0.02 -0.08 -0.08 -0.04 10.20 9.98 1pjzA9 TRP 166 HE3 0.17 0.02 -0.12 -0.04 7.59 7.62 1pjzA9 TRP 166 HZ2 0.07 -0.10 -0.09 -0.04 7.44 7.28 1pjzA9 TRP 166 HZ3 0.13 -0.05 -0.10 -0.04 7.13 7.07 1pjzA9 TRP 166 HH2 0.10 -0.07 0.07 -0.04 7.19 7.25 1pjzA9 GLU 167 H 0.17 0.46 0.15 -0.55 8.60 8.84 1pjzA9 GLU 167 HA -0.01 0.20 0.93 -0.75 4.29 4.66 1pjzA9 GLU 167 HB2 0.07 -0.02 0.27 -0.04 2.09 2.37 1pjzA9 GLU 167 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 1pjzA9 GLU 167 HG2 0.06 -0.05 -0.15 -0.04 2.34 2.17 1pjzA9 GLU 167 HG3 0.06 0.04 0.02 -0.04 2.34 2.41 1pjzA9 VAL 168 H -0.19 0.29 0.05 -0.55 8.24 7.84 1pjzA9 VAL 168 HA -0.06 0.16 0.24 -0.75 4.13 3.72 1pjzA9 VAL 168 HB -0.12 -0.00 -0.19 -0.04 2.12 1.76 1pjzA9 VAL 168 HG13 -0.16 -0.05 -0.30 -0.04 0.97 0.43 1pjzA9 VAL 168 HG23 -0.41 -0.00 -0.20 -0.04 0.95 0.30 1pjzA9 THR 169 H 0.02 0.21 0.14 -0.55 8.28 8.10 1pjzA9 THR 169 HA 0.10 0.16 0.90 -0.75 4.39 4.80 1pjzA9 THR 169 HB 0.09 0.18 0.02 -0.04 4.32 4.56 1pjzA9 THR 169 HG23 0.17 -0.03 -0.11 -0.04 1.22 1.21 1pjzA9 LYS 170 H 0.08 0.15 0.15 -0.55 8.42 8.25 1pjzA9 LYS 170 HA 0.29 0.07 0.58 -0.75 4.32 4.51 1pjzA9 LYS 170 HB2 0.07 0.00 0.15 -0.04 1.87 2.04 1pjzA9 LYS 170 HB3 0.09 0.03 0.06 -0.04 1.79 1.93 1pjzA9 LYS 170 HG2 0.26 0.04 0.10 -0.04 1.46 1.82 1pjzA9 LYS 170 HG3 0.16 -0.08 0.04 -0.04 1.46 1.54 1pjzA9 LYS 170 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 1pjzA9 LYS 170 HD3 0.08 0.03 -0.03 -0.04 1.68 1.72 1pjzA9 LYS 170 HE2 0.08 0.01 -0.09 -0.04 2.99 2.96 1pjzA9 LYS 170 HE3 0.23 -0.01 -0.03 -0.04 2.99 3.13 1pjzA9 VAL 171 H 0.18 0.59 0.47 -0.55 8.24 8.93 1pjzA9 VAL 171 HA 0.11 0.11 0.50 -0.75 4.13 4.10 1pjzA9 VAL 171 HB 0.35 0.14 0.08 -0.04 2.12 2.65 1pjzA9 VAL 171 HG13 -0.03 0.11 -0.45 -0.04 0.97 0.55 1pjzA9 VAL 171 HG23 0.08 -0.05 -0.13 -0.04 0.95 0.81 1pjzA9 GLY 172 H 0.04 0.20 0.19 -0.55 8.43 8.32 1pjzA9 GLY 172 HA2 -0.06 -0.07 0.34 -0.51 4.01 3.71 1pjzA9 GLY 172 HA3 -0.13 0.09 0.98 -0.51 4.01 4.44 1pjzA9 GLY 173 H -0.19 0.68 0.40 -0.55 8.43 8.78 1pjzA9 GLY 173 HA2 -0.13 0.04 0.40 -0.51 4.01 3.80 1pjzA9 GLY 173 HA3 -0.10 0.11 0.47 -0.51 4.01 3.98 1pjzA9 GLN 174 H -0.12 0.23 0.17 -0.55 8.47 8.20 1pjzA9 GLN 174 HA -0.16 -0.10 1.10 -0.75 4.36 4.45 1pjzA9 GLN 174 HB2 -0.05 -0.09 0.14 -0.04 2.15 2.12 1pjzA9 GLN 174 HB3 -0.11 0.06 0.01 -0.04 2.02 1.93 1pjzA9 GLN 174 HG2 -0.06 -0.00 0.04 -0.04 2.40 2.34 1pjzA9 GLN 174 HG3 -0.04 0.05 -0.19 -0.04 2.39 2.18 1pjzA9 GLN 174 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 1pjzA9 GLN 174 HE22 0.02 0.06 -0.02 -0.04 7.69 7.70 1pjzA9 ASP 175 H -0.27 0.05 -0.01 -0.55 8.40 7.61 1pjzA9 ASP 175 HA -0.30 -0.03 0.17 -0.75 4.63 3.72 1pjzA9 ASP 175 HB2 -0.08 0.04 -0.43 -0.04 2.71 2.20 1pjzA9 ASP 175 HB3 -0.08 0.07 0.21 -0.04 2.70 2.85 1pjzA9 THR 176 H -0.14 -0.00 -0.75 -0.55 8.28 6.84 1pjzA9 THR 176 HA -0.06 0.23 0.79 -0.75 4.39 4.60 1pjzA9 THR 176 HB -0.07 0.17 -0.22 -0.04 4.32 4.15 1pjzA9 THR 176 HG23 -0.09 -0.04 -0.07 -0.04 1.22 0.98 1pjzA9 LEU 177 H -0.05 0.33 -0.20 -0.55 8.37 7.90 1pjzA9 LEU 177 HA -0.06 0.00 0.41 -0.75 4.35 3.95 1pjzA9 LEU 177 HB2 -0.04 -0.03 -0.07 -0.04 1.64 1.45 1pjzA9 LEU 177 HB3 0.05 0.13 -0.03 -0.04 1.64 1.74 1pjzA9 LEU 177 HG 0.01 0.00 -0.24 -0.04 1.64 1.36 1pjzA9 LEU 177 HD13 0.01 0.04 -0.25 -0.04 0.93 0.69 1pjzA9 LEU 177 HD23 -0.04 -0.08 -0.00 -0.04 0.89 0.73 1pjzA9 HIS 178 H 0.12 0.16 -0.16 -0.55 8.41 7.99 1pjzA9 HIS 178 HA -0.03 0.11 0.42 -0.75 4.63 4.37 1pjzA9 HIS 178 HB2 -0.04 -0.01 0.11 -0.04 3.26 3.29 1pjzA9 HIS 178 HB3 -0.03 0.06 0.17 -0.04 3.20 3.36 1pjzA9 HIS 178 HD2 -0.03 -0.08 -0.08 -0.04 6.97 6.73 1pjzA9 HIS 178 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1pjzA9 SER 179 H -0.05 0.60 0.04 -0.55 8.46 8.50 1pjzA9 SER 179 HA -0.04 0.05 0.52 -0.75 4.49 4.27 1pjzA9 SER 179 HB2 -0.03 0.12 -0.22 -0.04 3.95 3.78 1pjzA9 SER 179 HB3 -0.05 0.28 -0.07 -0.04 3.93 4.05 1pjzA9 SER 180 H -0.06 0.36 0.23 -0.55 8.46 8.44 1pjzA9 SER 180 HA -0.06 0.13 0.83 -0.75 4.49 4.64 1pjzA9 SER 180 HB2 -0.07 0.11 0.07 -0.04 3.95 4.02 1pjzA9 SER 180 HB3 -0.06 0.01 0.13 -0.04 3.93 3.97 1pjzA9 ALA 181 H -0.04 0.18 0.25 -0.55 8.40 8.24 1pjzA9 ALA 181 HA -0.06 0.21 0.57 -0.75 4.34 4.31 1pjzA9 ALA 181 HB3 -0.02 0.03 0.17 -0.04 1.41 1.55 1pjzA9 ARG 182 H -0.04 0.14 0.09 -0.55 8.46 8.09 1pjzA9 ARG 182 HA -0.04 0.13 0.36 -0.75 4.34 4.05 1pjzA9 ARG 182 HB2 -0.05 -0.05 0.09 -0.04 1.90 1.85 1pjzA9 ARG 182 HB3 -0.04 0.06 -0.01 -0.04 1.80 1.77 1pjzA9 ARG 182 HG2 -0.04 0.10 0.09 -0.04 1.67 1.78 1pjzA9 ARG 182 HG3 -0.04 -0.01 0.09 -0.04 1.67 1.67 1pjzA9 ARG 182 HD2 -0.06 -0.08 0.08 -0.04 3.22 3.13 1pjzA9 ARG 182 HD3 -0.06 0.14 0.08 -0.04 3.22 3.34 1pjzA9 GLY 183 H -0.05 0.07 -1.09 -0.55 8.43 6.81 1pjzA9 GLY 183 HA2 -0.03 0.03 0.41 -0.51 4.01 3.92 1pjzA9 GLY 183 HA3 -0.05 0.16 0.27 -0.51 4.01 3.89 1pjzA9 LEU 184 H -0.06 0.43 0.07 -0.55 8.37 8.27 1pjzA9 LEU 184 HA -0.04 0.08 0.65 -0.75 4.35 4.29 1pjzA9 LEU 184 HB2 -0.06 0.05 0.09 -0.04 1.64 1.67 1pjzA9 LEU 184 HB3 -0.06 0.06 0.11 -0.04 1.64 1.72 1pjzA9 LEU 184 HG -0.18 0.05 0.01 -0.04 1.64 1.48 1pjzA9 LEU 184 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 1pjzA9 LEU 184 HD23 -0.12 -0.06 0.14 -0.04 0.89 0.80 1pjzA9 LYS 185 H -0.03 0.16 -0.30 -0.55 8.42 7.69 1pjzA9 LYS 185 HA -0.02 0.15 0.52 -0.75 4.32 4.22 1pjzA9 LYS 185 HB2 -0.03 -0.06 -0.03 -0.04 1.87 1.71 1pjzA9 LYS 185 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1pjzA9 LYS 185 HG2 -0.02 0.09 0.02 -0.04 1.46 1.51 1pjzA9 LYS 185 HG3 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1pjzA9 LYS 185 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.52 1pjzA9 LYS 185 HD3 -0.03 0.05 -0.06 -0.04 1.68 1.60 1pjzA9 LYS 185 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 1pjzA9 LYS 185 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1pjzA9 ALA 186 H -0.02 0.53 0.03 -0.55 8.40 8.38 1pjzA9 ALA 186 HA -0.02 0.15 0.63 -0.75 4.34 4.34 1pjzA9 ALA 186 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1pjzA9 GLY 187 H -0.02 0.07 -0.31 -0.55 8.43 7.62 1pjzA9 GLY 187 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 1pjzA9 GLY 187 HA3 -0.01 0.19 0.60 -0.51 4.01 4.28 1pjzA9 LEU 188 H -0.01 0.60 0.31 -0.55 8.37 8.73 1pjzA9 LEU 188 HA 0.01 0.23 0.60 -0.75 4.35 4.44 1pjzA9 LEU 188 HB2 -0.02 -0.12 0.12 -0.04 1.64 1.58 1pjzA9 LEU 188 HB3 0.01 0.00 -0.19 -0.04 1.64 1.43 1pjzA9 LEU 188 HG -0.00 -0.11 -0.07 -0.04 1.64 1.42 1pjzA9 LEU 188 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 1pjzA9 LEU 188 HD23 -0.01 0.08 -0.08 -0.04 0.89 0.84 1pjzA9 GLU 189 H -0.01 0.07 0.00 -0.55 8.60 8.12 1pjzA9 GLU 189 HA 0.01 -0.02 0.25 -0.75 4.29 3.78 1pjzA9 GLU 189 HB2 0.01 0.27 -0.09 -0.04 2.09 2.25 1pjzA9 GLU 189 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 1pjzA9 GLU 189 HG2 0.01 -0.15 -0.28 -0.04 2.34 1.87 1pjzA9 GLU 189 HG3 0.01 0.14 -0.27 -0.04 2.34 2.18 1pjzA9 ARG 190 H -0.02 -0.14 -0.85 -0.55 8.46 6.90 1pjzA9 ARG 190 HA -0.09 -0.12 0.26 -0.75 4.34 3.63 1pjzA9 ARG 190 HB2 -0.04 -0.08 0.04 -0.04 1.90 1.77 1pjzA9 ARG 190 HB3 -0.02 0.25 0.46 -0.04 1.80 2.45 1pjzA9 ARG 190 HG2 0.03 0.17 -0.62 -0.04 1.67 1.21 1pjzA9 ARG 190 HG3 0.09 -0.08 0.01 -0.04 1.67 1.64 1pjzA9 ARG 190 HD2 0.02 0.09 0.02 -0.04 3.22 3.31 1pjzA9 ARG 190 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1pjzA9 MET 191 H -0.22 0.20 0.03 -0.55 8.47 7.94 1pjzA9 MET 191 HA -0.72 0.18 0.58 -0.75 4.52 3.81 1pjzA9 MET 191 HB2 0.05 -0.16 0.11 -0.04 2.15 2.12 1pjzA9 MET 191 HB3 0.01 0.20 -0.24 -0.04 2.03 1.96 1pjzA9 MET 191 HG2 -0.06 -0.08 -0.11 -0.04 2.63 2.34 1pjzA9 MET 191 HG3 -0.10 0.01 -0.28 -0.04 2.56 2.16 1pjzA9 MET 191 HE3 -0.04 -0.01 -0.15 -0.04 2.10 1.86 1pjzA9 ASP 192 H -0.27 0.12 0.26 -0.55 8.40 7.97 1pjzA9 ASP 192 HA -0.20 -0.12 0.83 -0.75 4.63 4.38 1pjzA9 ASP 192 HB2 0.00 0.04 0.19 -0.04 2.71 2.90 1pjzA9 ASP 192 HB3 0.26 -0.12 0.25 -0.04 2.70 3.05 1pjzA9 GLU 193 H -0.15 0.53 0.48 -0.55 8.60 8.91 1pjzA9 GLU 193 HA -0.06 0.10 1.21 -0.75 4.29 4.78 1pjzA9 GLU 193 HB2 -0.09 -0.09 0.01 -0.04 2.09 1.88 1pjzA9 GLU 193 HB3 -0.11 0.10 0.22 -0.04 1.99 2.16 1pjzA9 GLU 193 HG2 -0.14 -0.06 -0.35 -0.04 2.34 1.75 1pjzA9 GLU 193 HG3 -0.12 0.24 0.02 -0.04 2.34 2.44 1pjzA9 HIS 194 H -0.02 0.32 -0.01 -0.55 8.41 8.16 1pjzA9 HIS 194 HA -0.17 0.16 1.00 -0.75 4.63 4.86 1pjzA9 HIS 194 HB2 -0.14 -0.05 -0.14 -0.04 3.26 2.89 1pjzA9 HIS 194 HB3 -0.35 0.07 -0.11 -0.04 3.20 2.77 1pjzA9 HIS 194 HD2 -0.00 -0.10 -0.35 -0.04 6.97 6.47 1pjzA9 HIS 194 HE1 0.06 0.02 -0.07 -0.04 7.75 7.72 1pjzA9 VAL 195 H -0.27 0.68 0.48 -0.55 8.24 8.58 1pjzA9 VAL 195 HA -0.46 0.22 1.10 -0.75 4.13 4.23 1pjzA9 VAL 195 HB -0.14 -0.07 -0.42 -0.04 2.12 1.45 1pjzA9 VAL 195 HG13 -0.18 0.02 -0.21 -0.04 0.97 0.56 1pjzA9 VAL 195 HG23 -0.18 -0.04 -0.08 -0.04 0.95 0.61 1pjzA9 TYR 196 H -0.24 0.58 0.24 -0.55 8.29 8.32 1pjzA9 TYR 196 HA -0.07 0.48 0.96 -0.75 4.56 5.17 1pjzA9 TYR 196 HB2 -0.13 -0.10 0.08 -0.04 3.06 2.86 1pjzA9 TYR 196 HB3 -0.08 0.02 -0.12 -0.04 2.98 2.76 1pjzA9 TYR 196 HD2 -0.03 0.07 -0.05 -0.04 7.15 7.11 1pjzA9 TYR 196 HE2 0.05 0.07 -0.11 -0.04 6.85 6.82 1pjzA9 VAL 197 H -0.05 0.53 0.18 -0.55 8.24 8.35 1pjzA9 VAL 197 HA -0.23 0.16 0.83 -0.75 4.13 4.14 1pjzA9 VAL 197 HB -0.74 -0.06 0.08 -0.04 2.12 1.36 1pjzA9 VAL 197 HG13 0.02 -0.02 0.14 -0.04 0.97 1.08 1pjzA9 VAL 197 HG23 -0.54 0.01 -0.04 -0.04 0.95 0.34 1pjzA9 LEU 198 H -0.10 0.42 0.21 -0.55 8.37 8.35 1pjzA9 LEU 198 HA -0.03 0.26 0.20 -0.75 4.35 4.03 1pjzA9 LEU 198 HB2 0.02 -0.02 -0.06 -0.04 1.64 1.54 1pjzA9 LEU 198 HB3 -0.33 0.05 -0.24 -0.04 1.64 1.08 1pjzA9 LEU 198 HG -0.15 0.00 -0.23 -0.04 1.64 1.23 1pjzA9 LEU 198 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.62 1pjzA9 LEU 198 HD23 -0.53 0.00 -0.09 -0.04 0.89 0.23 1pjzA9 GLU 199 H 0.07 0.71 0.16 -0.55 8.60 9.00 1pjzA9 GLU 199 HA 0.10 0.02 0.68 -0.75 4.29 4.33 1pjzA9 GLU 199 HB2 0.07 0.13 0.23 -0.04 2.09 2.47 1pjzA9 GLU 199 HB3 0.08 -0.01 0.14 -0.04 1.99 2.16 1pjzA9 GLU 199 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 1pjzA9 GLU 199 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 1pjzA9 ARG 200 H 0.21 0.31 0.52 -0.55 8.46 8.95 1pjzA9 ARG 200 HA 0.25 0.04 0.54 -0.75 4.34 4.42 1pjzA9 ARG 200 HB2 0.33 -0.12 0.12 -0.04 1.90 2.19 1pjzA9 ARG 200 HB3 0.16 -0.11 0.18 -0.04 1.80 1.99 1pjzA9 ARG 200 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.60 1pjzA9 ARG 200 HG3 0.08 -0.10 -0.12 -0.04 1.67 1.49 1pjzA9 ARG 200 HD2 0.03 -0.23 -0.67 -0.04 3.22 2.31 1pjzA9 ARG 200 HD3 0.02 -0.05 -0.79 -0.04 3.22 2.36 1pjzA9 VAL 201 H 0.08 0.47 0.39 -0.55 8.24 8.63 1pjzA9 VAL 201 HA 0.04 0.08 0.49 -0.75 4.13 3.99 1pjzA9 VAL 201 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 1pjzA9 VAL 201 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.94 1pjzA9 VAL 201 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87