============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 5 0.840 4.178 72.194 72.594 -99.200 -91.000 TYR 7 0.840 -3.223 71.162 63.030 -99.200 -91.000 TYR 10 0.840 1.896 73.363 67.606 -99.200 -91.000 TRP 16 1.040 -7.798 78.869 77.669 -99.200 -91.000 TRP6 16 1.020 -6.770 80.941 78.144 -99.200 -91.000 HIS 20 0.900 -10.456 81.932 78.061 -99.200 -91.000 PHE 48 1.000 -5.795 86.205 77.451 -99.200 -91.000 TYR 50 0.840 4.459 84.594 77.394 -99.200 -91.000 PHE 56 1.000 1.722 81.020 74.681 -99.200 -91.000 HIS 64 0.900 13.218 88.393 77.214 -99.200 -91.000 PHE 70 1.000 -4.728 88.061 72.128 -99.200 -91.000 PHE 85 1.000 8.160 81.368 75.829 -99.200 -91.000 HIS 86 0.900 15.719 84.510 74.982 -99.200 -91.000 TYR 88 0.840 19.359 82.703 76.912 -99.200 -91.000 TYR 91 0.840 11.490 77.271 78.014 -99.200 -91.000 PHE 93 1.000 16.554 76.464 68.644 -99.200 -91.000 TRP 94 1.040 10.382 70.225 70.891 -99.200 -91.000 TRP6 94 1.020 8.827 69.919 72.645 -99.200 -91.000 PHE 98 1.000 2.196 75.826 72.034 -99.200 -91.000 PHE 103 1.000 1.675 84.516 68.519 -99.200 -91.000 PHE 124 1.000 25.185 97.343 61.951 -99.200 -91.000 HIS 135 0.900 17.529 83.047 59.422 -99.200 -91.000 PHE 141 1.000 25.353 76.742 59.135 -99.200 -91.000 PHE 155 1.000 0.987 73.875 62.679 -99.200 -91.000 PHE 159 1.000 13.139 67.817 52.378 -99.200 -91.000 TYR 166 0.840 14.654 87.642 58.277 -99.200 -91.000 HIS 175 0.900 15.801 100.586 54.584 -99.200 -91.000 TRP 178 1.040 15.319 105.408 59.900 -99.200 -91.000 TRP6 178 1.020 15.124 104.632 62.124 -99.200 -91.000 TYR 192 0.840 19.828 87.777 65.348 -99.200 -91.000 PHE 200 1.000 26.367 88.962 77.054 -99.200 -91.000 HIS 230 0.900 6.676 73.843 58.427 -99.200 -91.000 PHE 236 1.000 7.333 93.694 59.471 -99.200 -91.000 PHE 238 1.000 12.447 96.653 64.892 -99.200 -91.000 HIS 257 0.900 19.834 90.629 80.019 -99.200 -91.000 PHE 274 1.000 11.147 101.597 61.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4pnpA1 MET 1 HA 0.05 -0.10 0.15 -0.75 4.52 3.87 4pnpA1 MET 1 HB2 0.04 -0.05 0.04 -0.04 2.15 2.14 4pnpA1 MET 1 HB3 0.06 0.06 -0.05 -0.04 2.03 2.06 4pnpA1 MET 1 HG2 -0.08 -0.10 0.04 -0.04 2.63 2.45 4pnpA1 MET 1 HG3 -0.03 -0.05 0.04 -0.04 2.56 2.48 4pnpA1 MET 1 HE3 -0.26 0.02 -0.14 -0.04 2.10 1.69 4pnpA1 ALA 2 H -0.04 0.01 0.03 -0.55 8.40 7.86 4pnpA1 ALA 2 HA 0.03 0.04 0.42 -0.75 4.34 4.08 4pnpA1 ALA 2 HB3 -0.08 0.02 0.07 -0.04 1.41 1.37 4pnpA1 ASN 3 H -0.28 0.28 0.13 -0.55 8.53 8.10 4pnpA1 ASN 3 HA -2.20 -0.12 0.33 -0.75 4.76 2.02 4pnpA1 ASN 3 HB2 -0.13 0.14 0.16 -0.04 2.88 3.02 4pnpA1 ASN 3 HB3 -0.21 0.04 0.09 -0.04 2.79 2.68 4pnpA1 ASN 3 HD21 0.41 -0.03 0.01 -0.04 7.03 7.38 4pnpA1 ASN 3 HD22 0.13 0.10 0.03 -0.04 7.74 7.97 4pnpA1 GLY 4 H -3.29 0.03 0.15 -0.55 8.43 4.77 4pnpA1 GLY 4 HA2 -0.60 0.17 0.73 -0.51 4.01 3.80 4pnpA1 GLY 4 HA3 -1.00 0.00 0.30 -0.51 4.01 2.80 4pnpA1 TYR 5 H -0.49 0.02 -0.01 -0.55 8.29 7.26 4pnpA1 TYR 5 HA -0.17 0.04 0.57 -0.75 4.56 4.25 4pnpA1 TYR 5 HB2 -0.12 0.00 0.06 -0.04 3.06 2.97 4pnpA1 TYR 5 HB3 -0.54 0.05 -0.05 -0.04 2.98 2.40 4pnpA1 TYR 5 HD2 0.08 -0.02 0.01 -0.04 7.15 7.18 4pnpA1 TYR 5 HE2 -0.24 0.02 0.04 -0.04 6.85 6.63 4pnpA1 THR 6 H 0.06 0.06 0.18 -0.55 8.28 8.03 4pnpA1 THR 6 HA 0.13 0.23 0.55 -0.75 4.39 4.55 4pnpA1 THR 6 HB 0.10 -0.05 0.15 -0.04 4.32 4.48 4pnpA1 THR 6 HG23 0.01 0.07 0.02 -0.04 1.22 1.27 4pnpA1 TYR 7 H 0.28 0.19 0.13 -0.55 8.29 8.35 4pnpA1 TYR 7 HA 0.43 0.16 0.36 -0.75 4.56 4.75 4pnpA1 TYR 7 HB2 0.01 0.03 0.12 -0.04 3.06 3.17 4pnpA1 TYR 7 HB3 0.02 -0.04 0.11 -0.04 2.98 3.03 4pnpA1 TYR 7 HD2 -0.39 -0.03 -0.09 -0.04 7.15 6.60 4pnpA1 TYR 7 HE2 -0.69 0.10 -0.10 -0.04 6.85 6.11 4pnpA1 GLU 8 H 0.19 0.07 -0.16 -0.55 8.60 8.15 4pnpA1 GLU 8 HA 0.06 0.11 0.31 -0.75 4.29 4.01 4pnpA1 GLU 8 HB2 0.08 -0.04 0.02 -0.04 2.09 2.11 4pnpA1 GLU 8 HB3 0.07 0.07 -0.04 -0.04 1.99 2.05 4pnpA1 GLU 8 HG2 0.07 0.05 0.01 -0.04 2.34 2.43 4pnpA1 GLU 8 HG3 0.11 0.06 0.01 -0.04 2.34 2.48 4pnpA1 ASP 9 H 0.08 0.10 -0.40 -0.55 8.40 7.64 4pnpA1 ASP 9 HA 0.05 0.05 0.39 -0.75 4.63 4.37 4pnpA1 ASP 9 HB2 -0.03 0.17 0.09 -0.04 2.71 2.90 4pnpA1 ASP 9 HB3 0.07 0.07 -0.00 -0.04 2.70 2.80 4pnpA1 TYR 10 H 0.09 0.33 -0.24 -0.55 8.29 7.92 4pnpA1 TYR 10 HA -0.10 0.05 0.34 -0.75 4.56 4.09 4pnpA1 TYR 10 HB2 -0.09 0.16 0.10 -0.04 3.06 3.20 4pnpA1 TYR 10 HB3 -0.10 0.03 -0.12 -0.04 2.98 2.74 4pnpA1 TYR 10 HD2 -0.29 0.01 -0.03 -0.04 7.15 6.80 4pnpA1 TYR 10 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 4pnpA1 GLN 11 H -0.03 0.38 -0.13 -0.55 8.47 8.15 4pnpA1 GLN 11 HA -0.03 0.09 0.37 -0.75 4.36 4.04 4pnpA1 GLN 11 HB2 -0.08 -0.04 0.12 -0.04 2.15 2.11 4pnpA1 GLN 11 HB3 0.01 -0.00 -0.06 -0.04 2.02 1.93 4pnpA1 GLN 11 HG2 -0.03 0.05 0.04 -0.04 2.40 2.42 4pnpA1 GLN 11 HG3 -0.31 0.03 -0.00 -0.04 2.39 2.06 4pnpA1 GLN 11 HE21 0.12 -0.04 -0.02 -0.04 6.97 6.99 4pnpA1 GLN 11 HE22 0.07 0.07 -0.01 -0.04 7.69 7.79 4pnpA1 ASP 12 H 0.06 0.66 -0.13 -0.55 8.40 8.43 4pnpA1 ASP 12 HA 0.09 -0.00 0.39 -0.75 4.63 4.36 4pnpA1 ASP 12 HB2 0.07 0.11 0.13 -0.04 2.71 2.98 4pnpA1 ASP 12 HB3 0.08 -0.04 -0.01 -0.04 2.70 2.70 4pnpA1 THR 13 H 0.12 0.45 -0.18 -0.55 8.28 8.12 4pnpA1 THR 13 HA 0.13 0.01 0.42 -0.75 4.39 4.19 4pnpA1 THR 13 HB 0.14 0.07 0.11 -0.04 4.32 4.60 4pnpA1 THR 13 HG23 0.28 -0.03 -0.10 -0.04 1.22 1.34 4pnpA1 ALA 14 H 0.09 0.51 -0.19 -0.55 8.40 8.26 4pnpA1 ALA 14 HA 0.13 0.00 0.34 -0.75 4.34 4.06 4pnpA1 ALA 14 HB3 0.06 0.06 0.02 -0.04 1.41 1.51 4pnpA1 LYS 15 H 0.11 0.59 -0.07 -0.55 8.42 8.48 4pnpA1 LYS 15 HA 0.06 0.04 0.38 -0.75 4.32 4.05 4pnpA1 LYS 15 HB2 0.11 0.08 0.14 -0.04 1.87 2.16 4pnpA1 LYS 15 HB3 0.07 -0.07 0.01 -0.04 1.79 1.76 4pnpA1 LYS 15 HG2 0.06 0.25 0.10 -0.04 1.46 1.82 4pnpA1 LYS 15 HG3 0.06 -0.11 -0.02 -0.04 1.46 1.35 4pnpA1 LYS 15 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 4pnpA1 LYS 15 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 4pnpA1 LYS 15 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 4pnpA1 LYS 15 HE3 0.04 0.06 0.00 -0.04 2.99 3.05 4pnpA1 TRP 16 H 0.29 0.54 -0.18 -0.55 7.97 8.07 4pnpA1 TRP 16 HA 0.10 -0.02 0.40 -0.75 4.62 4.34 4pnpA1 TRP 16 HB2 0.01 0.02 0.14 -0.04 3.23 3.36 4pnpA1 TRP 16 HB3 -0.05 0.14 0.18 -0.04 3.23 3.46 4pnpA1 TRP 16 HD1 0.04 -0.05 0.03 -0.04 7.22 7.19 4pnpA1 TRP 16 HE1 -0.07 -0.05 0.02 -0.04 10.20 10.05 4pnpA1 TRP 16 HE3 -0.34 0.08 -0.29 -0.04 7.59 6.99 4pnpA1 TRP 16 HZ2 -0.28 -0.05 -0.01 -0.04 7.44 7.07 4pnpA1 TRP 16 HZ3 -1.04 -0.04 -0.11 -0.04 7.13 5.90 4pnpA1 TRP 16 HH2 -0.05 -0.08 -0.09 -0.04 7.19 6.93 4pnpA1 LEU 17 H 0.28 0.56 -0.16 -0.55 8.37 8.51 4pnpA1 LEU 17 HA -0.12 -0.03 0.38 -0.75 4.35 3.82 4pnpA1 LEU 17 HB2 0.16 0.18 0.17 -0.04 1.64 2.11 4pnpA1 LEU 17 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.66 4pnpA1 LEU 17 HG 0.24 0.11 0.04 -0.04 1.64 1.99 4pnpA1 LEU 17 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.99 4pnpA1 LEU 17 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.69 4pnpA1 LEU 18 H 0.04 0.58 -0.05 -0.55 8.37 8.40 4pnpA1 LEU 18 HA -0.06 0.09 0.37 -0.75 4.35 4.00 4pnpA1 LEU 18 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 4pnpA1 LEU 18 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.60 4pnpA1 LEU 18 HG 0.06 0.14 0.09 -0.04 1.64 1.89 4pnpA1 LEU 18 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.89 4pnpA1 LEU 18 HD23 0.03 0.02 0.07 -0.04 0.89 0.97 4pnpA1 SER 19 H -0.07 0.45 -0.37 -0.55 8.46 7.91 4pnpA1 SER 19 HA -0.14 0.08 0.67 -0.75 4.49 4.35 4pnpA1 SER 19 HB2 -0.22 -0.13 0.15 -0.04 3.95 3.71 4pnpA1 SER 19 HB3 -0.09 -0.05 0.08 -0.04 3.93 3.83 4pnpA1 HIS 20 H -0.17 0.50 -0.31 -0.55 8.41 7.89 4pnpA1 HIS 20 HA -0.23 0.13 1.00 -0.75 4.63 4.78 4pnpA1 HIS 20 HB2 -0.72 0.11 0.10 -0.04 3.26 2.71 4pnpA1 HIS 20 HB3 -0.05 -0.13 0.13 -0.04 3.20 3.11 4pnpA1 HIS 20 HD2 -0.22 -0.08 0.04 -0.04 6.97 6.67 4pnpA1 HIS 20 HE1 -0.93 -0.08 -0.01 -0.04 7.75 6.68 4pnpA1 THR 21 H -0.13 0.49 -0.01 -0.55 8.28 8.08 4pnpA1 THR 21 HA -0.07 0.04 0.72 -0.75 4.39 4.32 4pnpA1 THR 21 HB -0.11 0.02 -0.11 -0.04 4.32 4.09 4pnpA1 THR 21 HG23 -0.69 0.14 -0.07 -0.04 1.22 0.57 4pnpA1 GLU 22 H -0.07 0.06 0.14 -0.55 8.60 8.18 4pnpA1 GLU 22 HA -0.06 0.23 0.74 -0.75 4.29 4.45 4pnpA1 GLU 22 HB2 -0.03 0.00 0.10 -0.04 2.09 2.11 4pnpA1 GLU 22 HB3 -0.05 -0.01 0.06 -0.04 1.99 1.94 4pnpA1 GLU 22 HG2 -0.02 0.02 -0.33 -0.04 2.34 1.97 4pnpA1 GLU 22 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 4pnpA1 GLN 23 H -0.08 -0.07 -0.03 -0.55 8.47 7.73 4pnpA1 GLN 23 HA 0.01 0.02 0.41 -0.75 4.36 4.04 4pnpA1 GLN 23 HB2 -0.00 0.02 0.01 -0.04 2.15 2.13 4pnpA1 GLN 23 HB3 0.12 -0.01 -0.04 -0.04 2.02 2.06 4pnpA1 GLN 23 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 4pnpA1 GLN 23 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.35 4pnpA1 GLN 23 HE21 0.10 0.23 -0.19 -0.04 6.97 7.07 4pnpA1 GLN 23 HE22 0.06 -0.09 -0.01 -0.04 7.69 7.61 4pnpA1 ARG 24 H 0.05 0.06 -0.02 -0.55 8.46 8.00 4pnpA1 ARG 24 HA 0.08 0.24 0.71 -0.75 4.34 4.62 4pnpA1 ARG 24 HB2 0.03 -0.11 0.16 -0.04 1.90 1.93 4pnpA1 ARG 24 HB3 0.04 0.07 0.09 -0.04 1.80 1.96 4pnpA1 ARG 24 HG2 0.00 0.14 -0.40 -0.04 1.67 1.37 4pnpA1 ARG 24 HG3 0.01 -0.10 -0.03 -0.04 1.67 1.52 4pnpA1 ARG 24 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 4pnpA1 ARG 24 HD3 0.02 0.18 0.04 -0.04 3.22 3.43 4pnpA1 PRO 25 HA 0.04 0.08 0.42 -0.51 4.44 4.47 4pnpA1 PRO 25 HB2 -0.04 0.12 -0.02 -0.04 2.28 2.30 4pnpA1 PRO 25 HB3 0.06 -0.07 -0.36 -0.04 2.02 1.61 4pnpA1 PRO 25 HG2 0.08 0.06 -0.10 -0.04 2.03 2.03 4pnpA1 PRO 25 HG3 0.14 -0.02 -0.17 -0.04 2.03 1.94 4pnpA1 PRO 25 HD2 0.23 0.25 -0.03 -0.04 3.68 4.08 4pnpA1 PRO 25 HD3 0.32 0.01 -0.30 -0.04 3.65 3.64 4pnpA1 GLN 26 H 0.01 0.26 0.28 -0.55 8.47 8.47 4pnpA1 GLN 26 HA 0.02 0.30 0.86 -0.75 4.36 4.78 4pnpA1 GLN 26 HB2 0.02 0.04 0.13 -0.04 2.15 2.29 4pnpA1 GLN 26 HB3 0.02 -0.06 0.22 -0.04 2.02 2.17 4pnpA1 GLN 26 HG2 0.02 0.15 -0.01 -0.04 2.40 2.52 4pnpA1 GLN 26 HG3 0.02 0.03 -0.09 -0.04 2.39 2.32 4pnpA1 GLN 26 HE21 0.02 -0.11 0.04 -0.04 6.97 6.88 4pnpA1 GLN 26 HE22 0.02 0.07 0.03 -0.04 7.69 7.78 4pnpA1 VAL 27 H -0.03 0.17 0.21 -0.55 8.24 8.03 4pnpA1 VAL 27 HA -0.04 0.27 1.09 -0.75 4.13 4.70 4pnpA1 VAL 27 HB -0.04 -0.02 0.06 -0.04 2.12 2.09 4pnpA1 VAL 27 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.75 4pnpA1 VAL 27 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 4pnpA1 ALA 28 H -0.13 0.64 0.40 -0.55 8.40 8.76 4pnpA1 ALA 28 HA -0.37 0.29 1.03 -0.75 4.34 4.53 4pnpA1 ALA 28 HB3 -0.54 -0.01 0.01 -0.04 1.41 0.83 4pnpA1 VAL 29 H -0.24 0.64 0.40 -0.55 8.24 8.49 4pnpA1 VAL 29 HA -0.18 0.30 1.08 -0.75 4.13 4.57 4pnpA1 VAL 29 HB -0.12 -0.06 0.04 -0.04 2.12 1.94 4pnpA1 VAL 29 HG13 -0.13 -0.02 -0.24 -0.04 0.97 0.53 4pnpA1 VAL 29 HG23 -0.12 0.01 -0.27 -0.04 0.95 0.53 4pnpA1 ILE 30 H -0.15 0.68 0.34 -0.55 8.25 8.57 4pnpA1 ILE 30 HA -0.03 0.13 1.05 -0.75 4.18 4.56 4pnpA1 ILE 30 HB -0.10 -0.10 0.26 -0.04 1.89 1.91 4pnpA1 ILE 30 HG12 0.07 0.05 -0.06 -0.04 1.49 1.52 4pnpA1 ILE 30 HG13 -0.01 0.05 -0.14 -0.04 1.21 1.06 4pnpA1 ILE 30 HG23 -0.08 0.00 -0.09 -0.04 0.93 0.72 4pnpA1 ILE 30 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 4pnpA1 CYS 31 H -0.04 0.72 0.27 -0.55 8.50 8.90 4pnpA1 CYS 31 HA -0.08 0.06 0.73 -0.75 4.58 4.54 4pnpA1 CYS 31 HB2 -0.04 -0.13 0.18 -0.04 2.97 2.94 4pnpA1 CYS 31 HB3 -0.04 0.01 -0.23 -0.04 2.97 2.67 4pnpA1 GLY 32 H -0.05 0.12 -0.08 -0.55 8.43 7.86 4pnpA1 GLY 32 HA2 0.08 0.08 0.48 -0.51 4.01 4.14 4pnpA1 GLY 32 HA3 0.05 -0.04 0.35 -0.51 4.01 3.85 4pnpA1 SER 33 H 0.18 0.01 0.15 -0.55 8.46 8.25 4pnpA1 SER 33 HA -0.24 0.14 0.40 -0.75 4.49 4.05 4pnpA1 SER 33 HB2 0.22 -0.11 0.18 -0.04 3.95 4.20 4pnpA1 SER 33 HB3 0.13 0.06 -0.02 -0.04 3.93 4.06 4pnpA1 GLY 34 H -0.08 0.24 0.26 -0.55 8.43 8.30 4pnpA1 GLY 34 HA2 -0.03 0.02 0.38 -0.51 4.01 3.87 4pnpA1 GLY 34 HA3 -0.02 0.08 0.39 -0.51 4.01 3.96 4pnpA1 LEU 35 H -0.06 0.42 -0.35 -0.55 8.37 7.83 4pnpA1 LEU 35 HA 0.02 0.26 0.85 -0.75 4.35 4.73 4pnpA1 LEU 35 HB2 -0.02 -0.02 -0.15 -0.04 1.64 1.40 4pnpA1 LEU 35 HB3 0.03 0.00 0.05 -0.04 1.64 1.68 4pnpA1 LEU 35 HG 0.02 0.27 -0.50 -0.04 1.64 1.39 4pnpA1 LEU 35 HD13 0.05 -0.05 -0.21 -0.04 0.93 0.69 4pnpA1 LEU 35 HD23 0.07 0.08 -0.20 -0.04 0.89 0.80 4pnpA1 GLY 36 H -0.04 0.13 -0.07 -0.55 8.43 7.89 4pnpA1 GLY 36 HA2 -0.03 0.08 0.34 -0.51 4.01 3.88 4pnpA1 GLY 36 HA3 -0.03 0.04 0.29 -0.51 4.01 3.80 4pnpA1 GLY 37 H -0.00 0.12 -0.63 -0.55 8.43 7.37 4pnpA1 GLY 37 HA2 0.00 0.09 0.35 -0.51 4.01 3.95 4pnpA1 GLY 37 HA3 0.01 0.08 0.19 -0.51 4.01 3.78 4pnpA1 LEU 38 H 0.01 0.41 -0.34 -0.55 8.37 7.90 4pnpA1 LEU 38 HA 0.02 0.07 0.29 -0.75 4.35 3.98 4pnpA1 LEU 38 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 4pnpA1 LEU 38 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.56 4pnpA1 LEU 38 HG 0.00 0.02 -0.21 -0.04 1.64 1.41 4pnpA1 LEU 38 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 4pnpA1 LEU 38 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 4pnpA1 VAL 39 H -0.01 0.25 -0.40 -0.55 8.24 7.53 4pnpA1 VAL 39 HA -0.01 0.09 0.24 -0.75 4.13 3.70 4pnpA1 VAL 39 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 4pnpA1 VAL 39 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 4pnpA1 VAL 39 HG23 -0.01 0.07 -0.09 -0.04 0.95 0.88 4pnpA1 ASN 40 H 0.00 0.39 -0.44 -0.55 8.53 7.94 4pnpA1 ASN 40 HA 0.00 0.03 0.27 -0.75 4.76 4.30 4pnpA1 ASN 40 HB2 0.01 0.14 0.05 -0.04 2.88 3.04 4pnpA1 ASN 40 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 4pnpA1 ASN 40 HD21 0.00 -0.10 0.02 -0.04 7.03 6.90 4pnpA1 ASN 40 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 4pnpA1 LYS 41 H 0.01 0.30 -0.40 -0.55 8.42 7.78 4pnpA1 LYS 41 HA 0.01 0.09 0.60 -0.75 4.32 4.26 4pnpA1 LYS 41 HB2 0.02 0.12 0.05 -0.04 1.87 2.01 4pnpA1 LYS 41 HB3 0.01 -0.06 0.02 -0.04 1.79 1.73 4pnpA1 LYS 41 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.40 4pnpA1 LYS 41 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 4pnpA1 LYS 41 HD2 0.01 0.01 -0.22 -0.04 1.69 1.45 4pnpA1 LYS 41 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 4pnpA1 LYS 41 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.85 4pnpA1 LYS 41 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 4pnpA1 LEU 42 H 0.01 0.47 -0.32 -0.55 8.37 7.98 4pnpA1 LEU 42 HA 0.01 0.23 0.48 -0.75 4.35 4.32 4pnpA1 LEU 42 HB2 0.01 0.15 0.06 -0.04 1.64 1.82 4pnpA1 LEU 42 HB3 0.02 -0.04 -0.19 -0.04 1.64 1.38 4pnpA1 LEU 42 HG -0.00 -0.02 -0.10 -0.04 1.64 1.47 4pnpA1 LEU 42 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.59 4pnpA1 LEU 42 HD23 -0.00 -0.03 -0.48 -0.04 0.89 0.34 4pnpA1 THR 43 H 0.01 0.50 0.38 -0.55 8.28 8.63 4pnpA1 THR 43 HA 0.01 0.18 0.89 -0.75 4.39 4.71 4pnpA1 THR 43 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 4pnpA1 THR 43 HG23 0.01 0.05 -0.02 -0.04 1.22 1.21 4pnpA1 GLN 44 H 0.01 0.16 0.17 -0.55 8.47 8.25 4pnpA1 GLN 44 HA 0.01 0.04 0.32 -0.75 4.36 3.97 4pnpA1 GLN 44 HB2 0.01 -0.05 -0.16 -0.04 2.15 1.91 4pnpA1 GLN 44 HB3 0.02 0.11 -0.03 -0.04 2.02 2.08 4pnpA1 GLN 44 HG2 0.02 0.01 0.10 -0.04 2.40 2.49 4pnpA1 GLN 44 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 4pnpA1 GLN 44 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 4pnpA1 GLN 44 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 4pnpA1 ALA 45 H 0.01 -0.00 -0.30 -0.55 8.40 7.56 4pnpA1 ALA 45 HA 0.05 0.51 0.72 -0.75 4.34 4.87 4pnpA1 ALA 45 HB3 0.01 -0.03 -0.11 -0.04 1.41 1.25 4pnpA1 GLN 46 H 0.10 0.68 0.40 -0.55 8.47 9.10 4pnpA1 GLN 46 HA -0.08 0.10 0.89 -0.75 4.36 4.52 4pnpA1 GLN 46 HB2 -0.04 0.02 0.01 -0.04 2.15 2.10 4pnpA1 GLN 46 HB3 0.06 -0.05 0.19 -0.04 2.02 2.18 4pnpA1 GLN 46 HG2 -0.57 -0.00 -0.23 -0.04 2.40 1.55 4pnpA1 GLN 46 HG3 -0.30 -0.02 0.07 -0.04 2.39 2.10 4pnpA1 GLN 46 HE21 -0.01 0.50 0.23 -0.04 6.97 7.65 4pnpA1 GLN 46 HE22 -0.38 -0.08 0.04 -0.04 7.69 7.23 4pnpA1 THR 47 H -0.15 0.17 0.15 -0.55 8.28 7.90 4pnpA1 THR 47 HA 0.03 0.31 1.13 -0.75 4.39 5.11 4pnpA1 THR 47 HB -0.06 -0.02 0.02 -0.04 4.32 4.23 4pnpA1 THR 47 HG23 -0.00 -0.01 -0.18 -0.04 1.22 0.98 4pnpA1 PHE 48 H 0.21 0.67 0.35 -0.55 8.34 9.02 4pnpA1 PHE 48 HA 0.12 0.14 0.87 -0.75 4.62 4.99 4pnpA1 PHE 48 HB2 0.17 -0.03 0.14 -0.04 3.15 3.38 4pnpA1 PHE 48 HB3 0.16 0.04 0.00 -0.04 3.06 3.22 4pnpA1 PHE 48 HD2 0.41 -0.01 -0.04 -0.04 7.28 7.60 4pnpA1 PHE 48 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.18 4pnpA1 PHE 48 HZ -0.10 0.16 -0.24 -0.04 7.32 7.11 4pnpA1 ASP 49 H 0.15 0.15 0.14 -0.55 8.40 8.29 4pnpA1 ASP 49 HA -0.02 0.19 0.81 -0.75 4.63 4.86 4pnpA1 ASP 49 HB2 0.07 -0.03 0.14 -0.04 2.71 2.85 4pnpA1 ASP 49 HB3 0.05 -0.00 0.14 -0.04 2.70 2.84 4pnpA1 TYR 50 H -0.06 0.67 0.32 -0.55 8.29 8.67 4pnpA1 TYR 50 HA -0.00 0.04 0.33 -0.75 4.56 4.17 4pnpA1 TYR 50 HB2 0.22 -0.08 0.17 -0.04 3.06 3.32 4pnpA1 TYR 50 HB3 0.35 0.32 0.00 -0.04 2.98 3.61 4pnpA1 TYR 50 HD2 0.24 -0.08 -0.09 -0.04 7.15 7.19 4pnpA1 TYR 50 HE2 0.06 -0.03 -0.30 -0.04 6.85 6.54 4pnpA1 SER 51 H 0.14 0.02 -0.29 -0.55 8.46 7.79 4pnpA1 SER 51 HA 0.06 0.18 0.29 -0.75 4.49 4.27 4pnpA1 SER 51 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 4pnpA1 SER 51 HB3 0.08 -0.01 0.03 -0.04 3.93 3.98 4pnpA1 GLU 52 H 0.04 0.42 -0.41 -0.55 8.60 8.09 4pnpA1 GLU 52 HA -0.04 0.05 0.58 -0.75 4.29 4.13 4pnpA1 GLU 52 HB2 0.12 0.14 0.07 -0.04 2.09 2.38 4pnpA1 GLU 52 HB3 0.17 0.01 -0.02 -0.04 1.99 2.11 4pnpA1 GLU 52 HG2 0.12 0.02 0.03 -0.04 2.34 2.46 4pnpA1 GLU 52 HG3 0.10 -0.11 0.05 -0.04 2.34 2.34 4pnpA1 ILE 53 H -0.20 0.23 -0.15 -0.55 8.25 7.59 4pnpA1 ILE 53 HA -1.27 0.12 0.60 -0.75 4.18 2.87 4pnpA1 ILE 53 HB -0.49 0.02 0.11 -0.04 1.89 1.48 4pnpA1 ILE 53 HG12 -0.34 0.02 -0.07 -0.04 1.49 1.06 4pnpA1 ILE 53 HG13 -0.18 0.06 -0.03 -0.04 1.21 1.02 4pnpA1 ILE 53 HG23 -0.45 0.03 -0.08 -0.04 0.93 0.38 4pnpA1 ILE 53 HD13 -0.56 -0.03 -0.09 -0.04 0.88 0.16 4pnpA1 PRO 54 HA -0.22 -0.00 0.36 -0.51 4.44 4.07 4pnpA1 PRO 54 HB2 -0.20 -0.02 0.05 -0.04 2.28 2.08 4pnpA1 PRO 54 HB3 -0.18 -0.02 0.06 -0.04 2.02 1.84 4pnpA1 PRO 54 HG2 -0.75 0.01 0.08 -0.04 2.03 1.33 4pnpA1 PRO 54 HG3 -0.58 0.06 0.09 -0.04 2.03 1.56 4pnpA1 PRO 54 HD2 -1.16 0.06 0.21 -0.04 3.68 2.75 4pnpA1 PRO 54 HD3 -2.13 0.34 0.36 -0.04 3.65 2.18 4pnpA1 ASN 55 H -0.11 0.12 0.13 -0.55 8.53 8.12 4pnpA1 ASN 55 HA -0.16 -0.04 0.29 -0.75 4.76 4.09 4pnpA1 ASN 55 HB2 -0.07 0.30 0.00 -0.04 2.88 3.07 4pnpA1 ASN 55 HB3 -0.75 -0.08 0.05 -0.04 2.79 1.98 4pnpA1 ASN 55 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.85 4pnpA1 ASN 55 HD22 0.07 0.16 -0.16 -0.04 7.74 7.77 4pnpA1 PHE 56 H 0.10 0.50 -0.50 -0.55 8.34 7.89 4pnpA1 PHE 56 HA -0.20 0.02 0.43 -0.75 4.62 4.11 4pnpA1 PHE 56 HB2 -0.07 0.27 0.10 -0.04 3.15 3.41 4pnpA1 PHE 56 HB3 -0.05 0.04 -0.00 -0.04 3.06 3.01 4pnpA1 PHE 56 HD2 -0.16 0.05 -0.11 -0.04 7.28 7.02 4pnpA1 PHE 56 HE2 -0.17 -0.03 -0.10 -0.04 7.38 7.04 4pnpA1 PHE 56 HZ -0.07 -0.03 -0.07 -0.04 7.32 7.10 4pnpA1 PRO 57 HA -0.38 0.09 0.44 -0.51 4.44 4.08 4pnpA1 PRO 57 HB2 -2.66 -0.05 -0.14 -0.04 2.28 -0.61 4pnpA1 PRO 57 HB3 -1.46 -0.05 0.03 -0.04 2.02 0.50 4pnpA1 PRO 57 HG2 -1.00 0.23 0.01 -0.04 2.03 1.23 4pnpA1 PRO 57 HG3 -0.66 0.04 0.03 -0.04 2.03 1.40 4pnpA1 PRO 57 HD2 -0.96 0.02 0.12 -0.04 3.68 2.82 4pnpA1 PRO 57 HD3 -0.66 0.24 0.25 -0.04 3.65 3.44 4pnpA1 GLU 58 H -0.07 0.13 0.07 -0.55 8.60 8.19 4pnpA1 GLU 58 HA 0.38 0.17 0.85 -0.75 4.29 4.93 4pnpA1 GLU 58 HB2 0.12 0.07 -0.15 -0.04 2.09 2.09 4pnpA1 GLU 58 HB3 0.16 -0.04 -0.00 -0.04 1.99 2.06 4pnpA1 GLU 58 HG2 0.20 0.11 -0.46 -0.04 2.34 2.14 4pnpA1 GLU 58 HG3 0.19 -0.02 -0.01 -0.04 2.34 2.46 4pnpA1 SER 59 H 0.55 0.18 0.09 -0.55 8.46 8.74 4pnpA1 SER 59 HA 0.44 0.04 0.59 -0.75 4.49 4.80 4pnpA1 SER 59 HB2 0.27 0.06 0.12 -0.04 3.95 4.36 4pnpA1 SER 59 HB3 0.25 0.04 0.06 -0.04 3.93 4.24 4pnpA1 THR 60 H 0.21 0.06 0.25 -0.55 8.28 8.26 4pnpA1 THR 60 HA 0.11 0.27 0.92 -0.75 4.39 4.94 4pnpA1 THR 60 HB 0.04 -0.00 0.11 -0.04 4.32 4.43 4pnpA1 THR 60 HG23 0.07 0.06 -0.11 -0.04 1.22 1.20 4pnpA1 VAL 61 H 0.09 -0.02 0.09 -0.55 8.24 7.86 4pnpA1 VAL 61 HA 0.05 0.18 0.58 -0.75 4.13 4.18 4pnpA1 VAL 61 HB -0.24 -0.04 0.08 -0.04 2.12 1.88 4pnpA1 VAL 61 HG13 0.03 0.04 -0.09 -0.04 0.97 0.91 4pnpA1 VAL 61 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 4pnpA1 PRO 62 HA 0.15 0.06 0.42 -0.51 4.44 4.57 4pnpA1 PRO 62 HB2 0.27 -0.05 0.08 -0.04 2.28 2.54 4pnpA1 PRO 62 HB3 0.14 0.04 0.07 -0.04 2.02 2.23 4pnpA1 PRO 62 HG2 0.08 0.00 0.09 -0.04 2.03 2.16 4pnpA1 PRO 62 HG3 0.08 0.13 0.09 -0.04 2.03 2.29 4pnpA1 PRO 62 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 4pnpA1 PRO 62 HD3 0.04 0.29 0.30 -0.04 3.65 4.23 4pnpA1 GLY 63 H 0.13 0.21 0.13 -0.55 8.43 8.35 4pnpA1 GLY 63 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 4pnpA1 GLY 63 HA3 0.11 0.07 0.70 -0.51 4.01 4.38 4pnpA1 HIS 64 H 0.25 0.40 -0.19 -0.55 8.41 8.33 4pnpA1 HIS 64 HA 0.07 0.08 0.78 -0.75 4.63 4.81 4pnpA1 HIS 64 HB2 0.15 0.33 0.13 -0.04 3.26 3.83 4pnpA1 HIS 64 HB3 0.11 -0.04 0.16 -0.04 3.20 3.39 4pnpA1 HIS 64 HD2 0.20 0.20 -0.58 -0.04 6.97 6.74 4pnpA1 HIS 64 HE1 0.30 -0.09 -0.05 -0.04 7.75 7.87 4pnpA1 ALA 65 H 0.02 0.11 -0.15 -0.55 8.40 7.83 4pnpA1 ALA 65 HA 0.03 0.02 0.30 -0.75 4.34 3.93 4pnpA1 ALA 65 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 4pnpA1 GLY 66 H -0.03 0.35 -0.05 -0.55 8.43 8.15 4pnpA1 GLY 66 HA2 -0.31 -0.01 0.28 -0.51 4.01 3.45 4pnpA1 GLY 66 HA3 -0.07 0.07 0.57 -0.51 4.01 4.07 4pnpA1 ARG 67 H -0.38 0.37 0.17 -0.55 8.46 8.06 4pnpA1 ARG 67 HA -0.34 0.19 1.07 -0.75 4.34 4.51 4pnpA1 ARG 67 HB2 -0.09 -0.09 -0.01 -0.04 1.90 1.67 4pnpA1 ARG 67 HB3 -0.05 0.06 -0.07 -0.04 1.80 1.69 4pnpA1 ARG 67 HG2 -0.08 0.04 -0.19 -0.04 1.67 1.40 4pnpA1 ARG 67 HG3 -0.11 -0.02 -0.53 -0.04 1.67 0.97 4pnpA1 ARG 67 HD2 -0.04 -0.05 -0.10 -0.04 3.22 2.98 4pnpA1 ARG 67 HD3 -0.03 0.02 -0.13 -0.04 3.22 3.04 4pnpA1 LEU 68 H 0.09 0.80 0.34 -0.55 8.37 9.05 4pnpA1 LEU 68 HA 0.19 0.22 0.98 -0.75 4.35 4.99 4pnpA1 LEU 68 HB2 0.34 -0.03 0.03 -0.04 1.64 1.93 4pnpA1 LEU 68 HB3 0.30 -0.01 0.16 -0.04 1.64 2.05 4pnpA1 LEU 68 HG -0.12 0.02 -0.18 -0.04 1.64 1.33 4pnpA1 LEU 68 HD13 0.33 0.03 -0.13 -0.04 0.93 1.11 4pnpA1 LEU 68 HD23 0.16 0.01 -0.09 -0.04 0.89 0.92 4pnpA1 VAL 69 H -0.02 0.65 0.32 -0.55 8.24 8.64 4pnpA1 VAL 69 HA 0.11 0.33 1.20 -0.75 4.13 5.02 4pnpA1 VAL 69 HB -0.02 -0.08 0.08 -0.04 2.12 2.06 4pnpA1 VAL 69 HG13 0.02 0.02 -0.25 -0.04 0.97 0.73 4pnpA1 VAL 69 HG23 0.00 -0.02 -0.22 -0.04 0.95 0.67 4pnpA1 PHE 70 H 0.33 0.75 0.42 -0.55 8.34 9.29 4pnpA1 PHE 70 HA 0.03 0.28 1.04 -0.75 4.62 5.22 4pnpA1 PHE 70 HB2 0.09 -0.03 0.24 -0.04 3.15 3.41 4pnpA1 PHE 70 HB3 0.06 -0.01 0.08 -0.04 3.06 3.16 4pnpA1 PHE 70 HD2 0.22 0.04 -0.06 -0.04 7.28 7.44 4pnpA1 PHE 70 HE2 0.14 0.03 -0.11 -0.04 7.38 7.39 4pnpA1 PHE 70 HZ 0.10 0.00 -0.10 -0.04 7.32 7.28 4pnpA1 GLY 71 H 0.11 0.59 0.39 -0.55 8.43 8.97 4pnpA1 GLY 71 HA2 0.07 0.22 0.25 -0.51 4.01 4.04 4pnpA1 GLY 71 HA3 0.05 0.00 0.26 -0.51 4.01 3.81 4pnpA1 ILE 72 H 0.03 0.70 0.23 -0.55 8.25 8.66 4pnpA1 ILE 72 HA 0.02 0.27 0.73 -0.75 4.18 4.45 4pnpA1 ILE 72 HB 0.02 -0.09 0.07 -0.04 1.89 1.84 4pnpA1 ILE 72 HG12 0.03 0.07 -0.12 -0.04 1.49 1.42 4pnpA1 ILE 72 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.04 4pnpA1 ILE 72 HG23 0.01 -0.03 -0.39 -0.04 0.93 0.49 4pnpA1 ILE 72 HD13 0.03 0.03 -0.26 -0.04 0.88 0.63 4pnpA1 LEU 73 H 0.01 0.94 0.17 -0.55 8.37 8.95 4pnpA1 LEU 73 HA 0.01 0.16 0.81 -0.75 4.35 4.58 4pnpA1 LEU 73 HB2 0.00 -0.02 -0.19 -0.04 1.64 1.38 4pnpA1 LEU 73 HB3 0.00 0.08 0.08 -0.04 1.64 1.76 4pnpA1 LEU 73 HG 0.02 0.03 -0.14 -0.04 1.64 1.50 4pnpA1 LEU 73 HD13 0.01 0.01 -0.12 -0.04 0.93 0.80 4pnpA1 LEU 73 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 4pnpA1 ASN 74 H 0.01 0.20 0.06 -0.55 8.53 8.26 4pnpA1 ASN 74 HA 0.01 0.00 0.32 -0.75 4.76 4.35 4pnpA1 ASN 74 HB2 0.02 -0.08 -0.08 -0.04 2.88 2.70 4pnpA1 ASN 74 HB3 0.02 0.20 0.05 -0.04 2.79 3.02 4pnpA1 ASN 74 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 4pnpA1 ASN 74 HD22 0.02 0.13 0.14 -0.04 7.74 7.99 4pnpA1 GLY 75 H 0.01 0.03 -0.24 -0.55 8.43 7.69 4pnpA1 GLY 75 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 4pnpA1 GLY 75 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 4pnpA1 ARG 76 H 0.01 0.36 -0.74 -0.55 8.46 7.54 4pnpA1 ARG 76 HA 0.02 0.15 0.92 -0.75 4.34 4.67 4pnpA1 ARG 76 HB2 0.02 0.10 -0.11 -0.04 1.90 1.86 4pnpA1 ARG 76 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 4pnpA1 ARG 76 HG2 0.02 0.06 -0.02 -0.04 1.67 1.68 4pnpA1 ARG 76 HG3 0.01 0.02 -0.14 -0.04 1.67 1.51 4pnpA1 ARG 76 HD2 0.02 -0.13 0.13 -0.04 3.22 3.20 4pnpA1 ARG 76 HD3 0.02 0.08 -0.01 -0.04 3.22 3.26 4pnpA1 ALA 77 H 0.02 0.18 0.15 -0.55 8.40 8.20 4pnpA1 ALA 77 HA 0.03 0.14 0.57 -0.75 4.34 4.33 4pnpA1 ALA 77 HB3 0.04 0.00 0.01 -0.04 1.41 1.43 4pnpA1 CYS 78 H 0.03 0.77 0.50 -0.55 8.50 9.25 4pnpA1 CYS 78 HA -0.05 0.18 0.98 -0.75 4.58 4.94 4pnpA1 CYS 78 HB2 -0.09 0.00 -0.06 -0.04 2.97 2.78 4pnpA1 CYS 78 HB3 -0.03 0.00 -0.28 -0.04 2.97 2.62 4pnpA1 VAL 79 H -0.22 0.55 0.36 -0.55 8.24 8.37 4pnpA1 VAL 79 HA -0.44 0.29 1.01 -0.75 4.13 4.23 4pnpA1 VAL 79 HB -0.59 0.05 -0.04 -0.04 2.12 1.50 4pnpA1 VAL 79 HG13 -0.64 0.02 0.04 -0.04 0.97 0.35 4pnpA1 VAL 79 HG23 -0.86 -0.01 -0.17 -0.04 0.95 -0.14 4pnpA1 MET 80 H -0.21 0.78 0.32 -0.55 8.47 8.81 4pnpA1 MET 80 HA -0.15 0.25 1.24 -0.75 4.52 5.11 4pnpA1 MET 80 HB2 -0.06 -0.04 0.05 -0.04 2.15 2.06 4pnpA1 MET 80 HB3 -0.06 -0.04 -0.11 -0.04 2.03 1.79 4pnpA1 MET 80 HG2 -0.10 0.02 -0.21 -0.04 2.63 2.30 4pnpA1 MET 80 HG3 -0.09 0.06 -0.32 -0.04 2.56 2.18 4pnpA1 MET 80 HE3 -0.03 0.02 -0.24 -0.04 2.10 1.80 4pnpA1 MET 81 H -0.02 0.79 0.41 -0.55 8.47 9.11 4pnpA1 MET 81 HA 0.24 0.18 0.86 -0.75 4.52 5.05 4pnpA1 MET 81 HB2 0.07 -0.08 0.34 -0.04 2.15 2.44 4pnpA1 MET 81 HB3 0.10 0.21 0.18 -0.04 2.03 2.48 4pnpA1 MET 81 HG2 0.37 0.06 0.00 -0.04 2.63 3.02 4pnpA1 MET 81 HG3 0.45 0.01 -0.10 -0.04 2.56 2.89 4pnpA1 MET 81 HE3 -0.39 0.04 0.05 -0.04 2.10 1.76 4pnpA1 GLN 82 H 0.04 0.76 0.25 -0.55 8.47 8.97 4pnpA1 GLN 82 HA -0.01 0.02 0.74 -0.75 4.36 4.35 4pnpA1 GLN 82 HB2 -0.02 0.07 0.10 -0.04 2.15 2.25 4pnpA1 GLN 82 HB3 -0.06 -0.09 0.29 -0.04 2.02 2.12 4pnpA1 GLN 82 HG2 -0.03 -0.18 0.05 -0.04 2.40 2.20 4pnpA1 GLN 82 HG3 -0.02 0.05 0.16 -0.04 2.39 2.53 4pnpA1 GLN 82 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 4pnpA1 GLN 82 HE22 -0.02 0.08 0.02 -0.04 7.69 7.73 4pnpA1 GLY 83 H 0.01 0.45 0.08 -0.55 8.43 8.42 4pnpA1 GLY 83 HA2 0.10 0.03 0.41 -0.51 4.01 4.04 4pnpA1 GLY 83 HA3 0.15 -0.03 0.75 -0.51 4.01 4.37 4pnpA1 ARG 84 H 0.52 0.09 0.15 -0.55 8.46 8.66 4pnpA1 ARG 84 HA -0.56 0.26 0.79 -0.75 4.34 4.08 4pnpA1 ARG 84 HB2 -0.34 -0.03 0.18 -0.04 1.90 1.67 4pnpA1 ARG 84 HB3 -0.14 0.07 -0.12 -0.04 1.80 1.57 4pnpA1 ARG 84 HG2 0.09 0.00 -0.08 -0.04 1.67 1.64 4pnpA1 ARG 84 HG3 -0.27 -0.05 -0.19 -0.04 1.67 1.13 4pnpA1 ARG 84 HD2 -0.14 -0.12 -0.03 -0.04 3.22 2.88 4pnpA1 ARG 84 HD3 -0.50 0.26 -0.00 -0.04 3.22 2.94 4pnpA1 PHE 85 H -0.52 0.24 0.19 -0.55 8.34 7.70 4pnpA1 PHE 85 HA -0.09 0.14 0.88 -0.75 4.62 4.80 4pnpA1 PHE 85 HB2 -0.30 0.00 0.03 -0.04 3.15 2.84 4pnpA1 PHE 85 HB3 -0.33 0.02 -0.00 -0.04 3.06 2.70 4pnpA1 PHE 85 HD2 -0.19 0.14 -0.19 -0.04 7.28 6.99 4pnpA1 PHE 85 HE2 -0.26 -0.04 -0.33 -0.04 7.38 6.72 4pnpA1 PHE 85 HZ -0.87 0.10 -0.21 -0.04 7.32 6.31 4pnpA1 HIS 86 H 0.16 0.25 0.21 -0.55 8.41 8.49 4pnpA1 HIS 86 HA -0.09 0.21 1.03 -0.75 4.63 5.03 4pnpA1 HIS 86 HB2 -1.26 -0.05 0.03 -0.04 3.26 1.94 4pnpA1 HIS 86 HB3 -0.81 0.10 0.15 -0.04 3.20 2.60 4pnpA1 HIS 86 HD2 -0.27 0.00 -0.04 -0.04 6.97 6.62 4pnpA1 HIS 86 HE1 0.17 -0.09 -0.06 -0.04 7.75 7.73 4pnpA1 MET 87 H 0.05 0.23 0.20 -0.55 8.47 8.41 4pnpA1 MET 87 HA -0.15 0.39 0.46 -0.75 4.52 4.46 4pnpA1 MET 87 HB2 -0.42 -0.02 0.10 -0.04 2.15 1.78 4pnpA1 MET 87 HB3 0.05 0.02 0.21 -0.04 2.03 2.26 4pnpA1 MET 87 HG2 -0.08 0.05 -0.27 -0.04 2.63 2.29 4pnpA1 MET 87 HG3 -0.30 0.06 -0.02 -0.04 2.56 2.26 4pnpA1 MET 87 HE3 -0.53 0.00 -0.03 -0.04 2.10 1.51 4pnpA1 TYR 88 H -0.17 0.14 -0.09 -0.55 8.29 7.62 4pnpA1 TYR 88 HA -0.08 0.13 0.26 -0.75 4.56 4.12 4pnpA1 TYR 88 HB2 -0.10 -0.01 0.01 -0.04 3.06 2.92 4pnpA1 TYR 88 HB3 -0.06 0.30 -0.06 -0.04 2.98 3.12 4pnpA1 TYR 88 HD2 -0.08 0.18 -0.16 -0.04 7.15 7.06 4pnpA1 TYR 88 HE2 -0.23 -0.03 -0.01 -0.04 6.85 6.54 4pnpA1 GLU 89 H -0.23 0.33 -0.59 -0.55 8.60 7.56 4pnpA1 GLU 89 HA -0.02 0.09 0.55 -0.75 4.29 4.15 4pnpA1 GLU 89 HB2 -0.13 0.14 0.16 -0.04 2.09 2.21 4pnpA1 GLU 89 HB3 -0.29 0.05 0.14 -0.04 1.99 1.84 4pnpA1 GLU 89 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 4pnpA1 GLU 89 HG3 -0.26 -0.10 0.06 -0.04 2.34 1.99 4pnpA1 GLY 90 H -0.16 0.56 -0.16 -0.55 8.43 8.13 4pnpA1 GLY 90 HA2 -0.16 0.01 0.25 -0.51 4.01 3.60 4pnpA1 GLY 90 HA3 -0.25 0.15 0.76 -0.51 4.01 4.16 4pnpA1 TYR 91 H -0.19 0.05 0.02 -0.55 8.29 7.62 4pnpA1 TYR 91 HA -0.32 0.23 0.68 -0.75 4.56 4.41 4pnpA1 TYR 91 HB2 -0.19 -0.04 -0.07 -0.04 3.06 2.71 4pnpA1 TYR 91 HB3 -0.30 0.01 -0.13 -0.04 2.98 2.52 4pnpA1 TYR 91 HD2 -0.21 -0.03 -0.00 -0.04 7.15 6.87 4pnpA1 TYR 91 HE2 -0.12 0.06 0.03 -0.04 6.85 6.79 4pnpA1 PRO 92 HA -0.37 0.11 0.51 -0.51 4.44 4.17 4pnpA1 PRO 92 HB2 -0.62 -0.05 0.03 -0.04 2.28 1.60 4pnpA1 PRO 92 HB3 -0.27 0.20 0.10 -0.04 2.02 2.00 4pnpA1 PRO 92 HG2 -1.67 -0.22 0.03 -0.04 2.03 0.13 4pnpA1 PRO 92 HG3 -1.04 0.21 0.05 -0.04 2.03 1.21 4pnpA1 PRO 92 HD2 -0.40 0.05 0.25 -0.04 3.68 3.54 4pnpA1 PRO 92 HD3 -0.33 0.33 0.20 -0.04 3.65 3.82 4pnpA1 PHE 93 H -0.26 0.22 0.06 -0.55 8.34 7.80 4pnpA1 PHE 93 HA -0.09 0.03 0.29 -0.75 4.62 4.10 4pnpA1 PHE 93 HB2 0.03 0.06 -0.12 -0.04 3.15 3.08 4pnpA1 PHE 93 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 4pnpA1 PHE 93 HD2 -0.02 -0.02 -0.27 -0.04 7.28 6.93 4pnpA1 PHE 93 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.28 4pnpA1 PHE 93 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 4pnpA1 TRP 94 H 0.08 0.17 -0.29 -0.55 7.97 7.38 4pnpA1 TRP 94 HA 0.11 0.13 0.37 -0.75 4.62 4.48 4pnpA1 TRP 94 HB2 0.17 0.01 0.11 -0.04 3.23 3.48 4pnpA1 TRP 94 HB3 0.08 0.16 0.11 -0.04 3.23 3.54 4pnpA1 TRP 94 HD1 0.02 -0.04 -0.06 -0.04 7.22 7.10 4pnpA1 TRP 94 HE1 -0.05 0.67 -0.05 -0.04 10.20 10.72 4pnpA1 TRP 94 HE3 0.03 0.05 -0.25 -0.04 7.59 7.37 4pnpA1 TRP 94 HZ2 -0.13 0.15 -0.05 -0.04 7.44 7.36 4pnpA1 TRP 94 HZ3 -1.18 0.06 -0.06 -0.04 7.13 5.91 4pnpA1 TRP 94 HH2 -0.32 0.05 -0.03 -0.04 7.19 6.85 4pnpA1 LYS 95 H -0.50 0.34 -0.48 -0.55 8.42 7.23 4pnpA1 LYS 95 HA 0.02 0.19 0.76 -0.75 4.32 4.54 4pnpA1 LYS 95 HB2 -0.66 0.10 0.09 -0.04 1.87 1.35 4pnpA1 LYS 95 HB3 -0.66 -0.01 -0.05 -0.04 1.79 1.03 4pnpA1 LYS 95 HG2 -0.46 0.05 0.00 -0.04 1.46 1.01 4pnpA1 LYS 95 HG3 -1.96 -0.03 -0.05 -0.04 1.46 -0.63 4pnpA1 LYS 95 HD2 -0.46 0.02 0.02 -0.04 1.69 1.23 4pnpA1 LYS 95 HD3 -0.39 -0.02 -0.01 -0.04 1.68 1.22 4pnpA1 LYS 95 HE2 -0.29 0.03 -0.03 -0.04 2.99 2.66 4pnpA1 LYS 95 HE3 -0.39 0.00 -0.02 -0.04 2.99 2.53 4pnpA1 VAL 96 H -0.17 0.37 -0.08 -0.55 8.24 7.81 4pnpA1 VAL 96 HA -0.09 0.01 0.26 -0.75 4.13 3.56 4pnpA1 VAL 96 HB 0.16 0.03 0.02 -0.04 2.12 2.29 4pnpA1 VAL 96 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.75 4pnpA1 VAL 96 HG23 0.04 -0.01 -0.37 -0.04 0.95 0.57 4pnpA1 THR 97 H 0.03 0.50 -0.32 -0.55 8.28 7.94 4pnpA1 THR 97 HA -0.08 0.09 0.64 -0.75 4.39 4.28 4pnpA1 THR 97 HB -0.08 -0.03 0.04 -0.04 4.32 4.20 4pnpA1 THR 97 HG23 -0.04 -0.00 -0.27 -0.04 1.22 0.87 4pnpA1 PHE 98 H 0.01 0.34 -0.57 -0.55 8.34 7.57 4pnpA1 PHE 98 HA -0.09 0.02 0.27 -0.75 4.62 4.07 4pnpA1 PHE 98 HB2 -0.31 0.05 0.17 -0.04 3.15 3.02 4pnpA1 PHE 98 HB3 -0.54 0.08 0.08 -0.04 3.06 2.65 4pnpA1 PHE 98 HD2 -1.12 -0.01 -0.10 -0.04 7.28 6.01 4pnpA1 PHE 98 HE2 -0.72 -0.02 -0.21 -0.04 7.38 6.40 4pnpA1 PHE 98 HZ -0.29 0.08 -0.16 -0.04 7.32 6.92 4pnpA1 PRO 99 HA -0.80 0.09 0.34 -0.51 4.44 3.56 4pnpA1 PRO 99 HB2 -0.51 -0.01 -0.07 -0.04 2.28 1.64 4pnpA1 PRO 99 HB3 -0.50 0.05 -0.02 -0.04 2.02 1.51 4pnpA1 PRO 99 HG2 -0.25 0.02 -0.01 -0.04 2.03 1.75 4pnpA1 PRO 99 HG3 -1.19 0.08 -0.02 -0.04 2.03 0.86 4pnpA1 PRO 99 HD2 -0.21 0.11 -0.24 -0.04 3.68 3.30 4pnpA1 PRO 99 HD3 -0.24 0.18 -0.01 -0.04 3.65 3.54 4pnpA1 VAL 100 H -0.40 0.26 -0.32 -0.55 8.24 7.23 4pnpA1 VAL 100 HA -0.25 0.03 0.31 -0.75 4.13 3.47 4pnpA1 VAL 100 HB -0.21 0.13 0.04 -0.04 2.12 2.03 4pnpA1 VAL 100 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.66 4pnpA1 VAL 100 HG23 -0.12 -0.03 0.00 -0.04 0.95 0.77 4pnpA1 ARG 101 H -0.43 0.32 -0.18 -0.55 8.46 7.61 4pnpA1 ARG 101 HA -0.41 0.12 0.47 -0.75 4.34 3.76 4pnpA1 ARG 101 HB2 -0.82 0.09 0.06 -0.04 1.90 1.19 4pnpA1 ARG 101 HB3 -1.33 -0.02 -0.03 -0.04 1.80 0.38 4pnpA1 ARG 101 HG2 -1.20 0.06 -0.03 -0.04 1.67 0.46 4pnpA1 ARG 101 HG3 -0.57 -0.04 -0.08 -0.04 1.67 0.94 4pnpA1 ARG 101 HD2 -0.61 0.00 -0.06 -0.04 3.22 2.51 4pnpA1 ARG 101 HD3 -1.98 -0.03 -0.05 -0.04 3.22 1.12 4pnpA1 VAL 102 H -0.53 0.32 -0.24 -0.55 8.24 7.23 4pnpA1 VAL 102 HA -0.12 0.04 0.38 -0.75 4.13 3.67 4pnpA1 VAL 102 HB -0.43 0.08 0.11 -0.04 2.12 1.83 4pnpA1 VAL 102 HG13 0.10 -0.00 -0.22 -0.04 0.97 0.81 4pnpA1 VAL 102 HG23 -0.74 0.05 -0.03 -0.04 0.95 0.19 4pnpA1 PHE 103 H -0.36 0.61 -0.18 -0.55 8.34 7.86 4pnpA1 PHE 103 HA 0.02 0.01 0.24 -0.75 4.62 4.14 4pnpA1 PHE 103 HB2 -0.07 0.18 0.07 -0.04 3.15 3.29 4pnpA1 PHE 103 HB3 -0.03 -0.05 -0.10 -0.04 3.06 2.84 4pnpA1 PHE 103 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.07 4pnpA1 PHE 103 HE2 0.01 -0.05 -0.17 -0.04 7.38 7.13 4pnpA1 PHE 103 HZ 0.06 -0.06 -0.16 -0.04 7.32 7.12 4pnpA1 ARG 104 H 0.02 0.37 -0.27 -0.55 8.46 8.03 4pnpA1 ARG 104 HA 0.07 0.21 0.41 -0.75 4.34 4.27 4pnpA1 ARG 104 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 4pnpA1 ARG 104 HB3 0.04 0.08 0.17 -0.04 1.80 2.04 4pnpA1 ARG 104 HG2 0.09 0.03 0.08 -0.04 1.67 1.83 4pnpA1 ARG 104 HG3 0.11 -0.06 -0.07 -0.04 1.67 1.61 4pnpA1 ARG 104 HD2 0.05 0.03 0.13 -0.04 3.22 3.39 4pnpA1 ARG 104 HD3 0.03 -0.08 -0.01 -0.04 3.22 3.12 4pnpA1 LEU 105 H 0.05 0.46 -0.23 -0.55 8.37 8.10 4pnpA1 LEU 105 HA 0.07 0.05 0.42 -0.75 4.35 4.13 4pnpA1 LEU 105 HB2 0.03 0.09 0.08 -0.04 1.64 1.80 4pnpA1 LEU 105 HB3 0.02 -0.09 0.10 -0.04 1.64 1.63 4pnpA1 LEU 105 HG 0.17 0.17 0.02 -0.04 1.64 1.96 4pnpA1 LEU 105 HD13 -0.15 -0.06 -0.17 -0.04 0.93 0.51 4pnpA1 LEU 105 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 4pnpA1 LEU 106 H 0.11 0.36 -0.66 -0.55 8.37 7.64 4pnpA1 LEU 106 HA 0.09 0.08 0.75 -0.75 4.35 4.52 4pnpA1 LEU 106 HB2 0.17 0.11 0.08 -0.04 1.64 1.96 4pnpA1 LEU 106 HB3 0.16 -0.03 0.05 -0.04 1.64 1.78 4pnpA1 LEU 106 HG 0.20 0.20 -0.17 -0.04 1.64 1.83 4pnpA1 LEU 106 HD13 0.38 -0.04 -0.11 -0.04 0.93 1.11 4pnpA1 LEU 106 HD23 0.15 -0.02 0.01 -0.04 0.89 1.00 4pnpA1 GLY 107 H 0.08 0.42 -0.10 -0.55 8.43 8.28 4pnpA1 GLY 107 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 4pnpA1 GLY 107 HA3 0.05 0.12 0.78 -0.51 4.01 4.45 4pnpA1 VAL 108 H 0.08 0.31 0.02 -0.55 8.24 8.10 4pnpA1 VAL 108 HA 0.02 0.01 0.40 -0.75 4.13 3.81 4pnpA1 VAL 108 HB 0.09 -0.01 -0.32 -0.04 2.12 1.84 4pnpA1 VAL 108 HG13 -0.03 -0.05 -0.40 -0.04 0.97 0.44 4pnpA1 VAL 108 HG23 -0.05 -0.02 -0.28 -0.04 0.95 0.56 4pnpA1 GLU 109 H 0.01 0.51 0.38 -0.55 8.60 8.96 4pnpA1 GLU 109 HA 0.02 0.21 0.96 -0.75 4.29 4.73 4pnpA1 GLU 109 HB2 0.02 0.04 0.16 -0.04 2.09 2.28 4pnpA1 GLU 109 HB3 0.02 -0.09 0.14 -0.04 1.99 2.02 4pnpA1 GLU 109 HG2 0.02 0.05 -0.13 -0.04 2.34 2.24 4pnpA1 GLU 109 HG3 0.02 0.21 -0.02 -0.04 2.34 2.51 4pnpA1 THR 110 H 0.01 0.45 0.40 -0.55 8.28 8.59 4pnpA1 THR 110 HA 0.04 0.25 1.15 -0.75 4.39 5.08 4pnpA1 THR 110 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 4pnpA1 THR 110 HG23 0.25 -0.02 -0.13 -0.04 1.22 1.27 4pnpA1 LEU 111 H -0.00 0.82 0.36 -0.55 8.37 9.01 4pnpA1 LEU 111 HA -0.11 0.20 1.06 -0.75 4.35 4.75 4pnpA1 LEU 111 HB2 -0.01 0.04 -0.14 -0.04 1.64 1.49 4pnpA1 LEU 111 HB3 -0.05 0.01 0.04 -0.04 1.64 1.60 4pnpA1 LEU 111 HG -0.12 -0.04 -0.48 -0.04 1.64 0.96 4pnpA1 LEU 111 HD13 0.01 0.02 -0.14 -0.04 0.93 0.77 4pnpA1 LEU 111 HD23 -0.05 -0.03 -0.18 -0.04 0.89 0.60 4pnpA1 VAL 112 H -0.24 0.76 0.38 -0.55 8.24 8.60 4pnpA1 VAL 112 HA -0.75 0.39 1.04 -0.75 4.13 4.05 4pnpA1 VAL 112 HB -0.32 -0.07 0.20 -0.04 2.12 1.89 4pnpA1 VAL 112 HG13 -0.56 -0.02 -0.11 -0.04 0.97 0.24 4pnpA1 VAL 112 HG23 -0.61 0.03 -0.12 -0.04 0.95 0.20 4pnpA1 VAL 113 H -0.35 0.52 0.42 -0.55 8.24 8.28 4pnpA1 VAL 113 HA -0.22 0.16 1.12 -0.75 4.13 4.44 4pnpA1 VAL 113 HB -0.17 -0.06 0.01 -0.04 2.12 1.87 4pnpA1 VAL 113 HG13 -0.12 0.01 -0.17 -0.04 0.97 0.64 4pnpA1 VAL 113 HG23 -0.10 0.00 -0.12 -0.04 0.95 0.70 4pnpA1 THR 114 H -0.23 0.50 0.35 -0.55 8.28 8.35 4pnpA1 THR 114 HA -0.50 0.33 0.99 -0.75 4.39 4.45 4pnpA1 THR 114 HB -0.27 0.01 0.11 -0.04 4.32 4.12 4pnpA1 THR 114 HG23 -0.76 0.01 -0.22 -0.04 1.22 0.22 4pnpA1 ASN 115 H -0.08 0.52 0.37 -0.55 8.53 8.80 4pnpA1 ASN 115 HA 0.03 -0.06 0.61 -0.75 4.76 4.59 4pnpA1 ASN 115 HB2 0.11 -0.04 0.11 -0.04 2.88 3.02 4pnpA1 ASN 115 HB3 -0.05 0.09 -0.17 -0.04 2.79 2.63 4pnpA1 ASN 115 HD21 -0.82 0.01 -0.33 -0.04 7.03 5.86 4pnpA1 ASN 115 HD22 -0.39 -0.03 -0.35 -0.04 7.74 6.93 4pnpA1 ALA 116 H 0.15 0.04 0.24 -0.55 8.40 8.28 4pnpA1 ALA 116 HA 0.11 0.25 0.87 -0.75 4.34 4.82 4pnpA1 ALA 116 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 4pnpA1 ALA 117 H 0.13 0.73 0.37 -0.55 8.40 9.08 4pnpA1 ALA 117 HA 0.19 0.17 0.81 -0.75 4.34 4.75 4pnpA1 ALA 117 HB3 0.26 -0.00 -0.26 -0.04 1.41 1.37 4pnpA1 GLY 118 H 0.12 0.59 0.33 -0.55 8.43 8.92 4pnpA1 GLY 118 HA2 0.07 0.15 0.78 -0.51 4.01 4.50 4pnpA1 GLY 118 HA3 0.07 -0.01 0.32 -0.51 4.01 3.87 4pnpA1 GLY 119 H 0.09 0.71 0.38 -0.55 8.43 9.06 4pnpA1 GLY 119 HA2 0.22 0.09 0.71 -0.51 4.01 4.52 4pnpA1 GLY 119 HA3 0.19 0.08 0.33 -0.51 4.01 4.09 4pnpA1 LEU 120 H -0.00 0.63 0.31 -0.55 8.37 8.76 4pnpA1 LEU 120 HA -0.03 0.08 0.68 -0.75 4.35 4.33 4pnpA1 LEU 120 HB2 -0.06 0.03 -0.33 -0.04 1.64 1.24 4pnpA1 LEU 120 HB3 -0.05 0.04 -0.11 -0.04 1.64 1.48 4pnpA1 LEU 120 HG 0.00 -0.06 -0.37 -0.04 1.64 1.17 4pnpA1 LEU 120 HD13 -0.02 -0.03 -0.46 -0.04 0.93 0.37 4pnpA1 LEU 120 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.72 4pnpA1 ASN 121 H -0.37 0.29 0.28 -0.55 8.53 8.18 4pnpA1 ASN 121 HA -0.26 0.15 0.55 -0.75 4.76 4.45 4pnpA1 ASN 121 HB2 -0.70 0.02 0.23 -0.04 2.88 2.40 4pnpA1 ASN 121 HB3 -1.96 -0.07 0.19 -0.04 2.79 0.92 4pnpA1 ASN 121 HD21 -0.14 0.03 0.03 -0.04 7.03 6.91 4pnpA1 ASN 121 HD22 -0.33 0.01 0.07 -0.04 7.74 7.45 4pnpA1 PRO 122 HA -0.04 0.11 0.36 -0.51 4.44 4.36 4pnpA1 PRO 122 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 4pnpA1 PRO 122 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 4pnpA1 PRO 122 HG2 -0.06 -0.02 0.08 -0.04 2.03 1.99 4pnpA1 PRO 122 HG3 -0.05 0.05 0.09 -0.04 2.03 2.08 4pnpA1 PRO 122 HD2 -0.14 0.04 0.28 -0.04 3.68 3.81 4pnpA1 PRO 122 HD3 -0.09 0.26 0.28 -0.04 3.65 4.06 4pnpA1 ASN 123 H -0.12 0.03 -0.32 -0.55 8.53 7.57 4pnpA1 ASN 123 HA 0.04 0.11 0.41 -0.75 4.76 4.56 4pnpA1 ASN 123 HB2 0.03 -0.03 -0.03 -0.04 2.88 2.80 4pnpA1 ASN 123 HB3 0.10 0.02 0.04 -0.04 2.79 2.90 4pnpA1 ASN 123 HD21 -0.02 0.02 0.00 -0.04 7.03 6.99 4pnpA1 ASN 123 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.67 4pnpA1 PHE 124 H 0.03 0.34 -0.40 -0.55 8.34 7.76 4pnpA1 PHE 124 HA 0.00 0.06 0.58 -0.75 4.62 4.50 4pnpA1 PHE 124 HB2 0.01 0.12 0.01 -0.04 3.15 3.25 4pnpA1 PHE 124 HB3 0.01 -0.04 -0.02 -0.04 3.06 2.97 4pnpA1 PHE 124 HD2 0.01 -0.02 -0.17 -0.04 7.28 7.06 4pnpA1 PHE 124 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 4pnpA1 PHE 124 HZ 0.00 0.10 -0.10 -0.04 7.32 7.28 4pnpA1 GLU 125 H 0.08 0.18 0.17 -0.55 8.60 8.49 4pnpA1 GLU 125 HA 0.07 0.17 0.76 -0.75 4.29 4.54 4pnpA1 GLU 125 HB2 0.04 -0.02 -0.05 -0.04 2.09 2.02 4pnpA1 GLU 125 HB3 0.04 0.01 0.05 -0.04 1.99 2.04 4pnpA1 GLU 125 HG2 0.07 0.08 -0.32 -0.04 2.34 2.13 4pnpA1 GLU 125 HG3 0.04 -0.02 -0.07 -0.04 2.34 2.25 4pnpA1 VAL 126 H 0.03 0.13 0.07 -0.55 8.24 7.92 4pnpA1 VAL 126 HA 0.03 0.09 0.33 -0.75 4.13 3.83 4pnpA1 VAL 126 HB 0.02 0.01 0.09 -0.04 2.12 2.19 4pnpA1 VAL 126 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 4pnpA1 VAL 126 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 4pnpA1 GLY 127 H 0.02 0.66 0.33 -0.55 8.43 8.89 4pnpA1 GLY 127 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 4pnpA1 GLY 127 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 4pnpA1 ASP 128 H -0.02 0.36 -0.03 -0.55 8.40 8.17 4pnpA1 ASP 128 HA -0.06 0.11 0.48 -0.75 4.63 4.40 4pnpA1 ASP 128 HB2 -0.10 0.22 0.22 -0.04 2.71 3.01 4pnpA1 ASP 128 HB3 -0.34 -0.05 -0.10 -0.04 2.70 2.17 4pnpA1 ILE 129 H -0.25 0.25 0.20 -0.55 8.25 7.90 4pnpA1 ILE 129 HA -0.12 0.20 0.94 -0.75 4.18 4.45 4pnpA1 ILE 129 HB -0.63 -0.00 0.15 -0.04 1.89 1.37 4pnpA1 ILE 129 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 4pnpA1 ILE 129 HG13 -0.00 0.07 -0.11 -0.04 1.21 1.13 4pnpA1 ILE 129 HG23 -0.39 -0.00 -0.18 -0.04 0.93 0.32 4pnpA1 ILE 129 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 4pnpA1 MET 130 H -0.09 0.74 0.16 -0.55 8.47 8.73 4pnpA1 MET 130 HA -0.27 0.22 0.72 -0.75 4.52 4.43 4pnpA1 MET 130 HB2 -0.44 -0.02 -0.21 -0.04 2.15 1.43 4pnpA1 MET 130 HB3 -0.04 -0.10 -0.04 -0.04 2.03 1.80 4pnpA1 MET 130 HG2 -0.01 0.22 -0.53 -0.04 2.63 2.27 4pnpA1 MET 130 HG3 -0.10 -0.01 -0.40 -0.04 2.56 2.02 4pnpA1 MET 130 HE3 0.14 -0.01 -0.45 -0.04 2.10 1.75 4pnpA1 LEU 131 H -0.15 0.79 0.10 -0.55 8.37 8.57 4pnpA1 LEU 131 HA 0.10 0.10 0.59 -0.75 4.35 4.39 4pnpA1 LEU 131 HB2 -0.15 0.03 0.10 -0.04 1.64 1.57 4pnpA1 LEU 131 HB3 -0.08 0.01 0.24 -0.04 1.64 1.77 4pnpA1 LEU 131 HG 0.03 -0.01 -0.19 -0.04 1.64 1.43 4pnpA1 LEU 131 HD13 0.13 0.04 0.05 -0.04 0.93 1.10 4pnpA1 LEU 131 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.72 4pnpA1 ILE 132 H 0.02 0.62 0.35 -0.55 8.25 8.68 4pnpA1 ILE 132 HA -0.10 0.07 0.67 -0.75 4.18 4.07 4pnpA1 ILE 132 HB -0.32 -0.00 0.01 -0.04 1.89 1.53 4pnpA1 ILE 132 HG12 -0.07 -0.04 -0.18 -0.04 1.49 1.16 4pnpA1 ILE 132 HG13 -0.05 0.03 -0.14 -0.04 1.21 1.02 4pnpA1 ILE 132 HG23 -0.61 -0.02 -0.19 -0.04 0.93 0.07 4pnpA1 ILE 132 HD13 -0.24 -0.02 -0.33 -0.04 0.88 0.25 4pnpA1 ARG 133 H -0.09 0.56 0.42 -0.55 8.46 8.80 4pnpA1 ARG 133 HA -0.03 0.16 0.70 -0.75 4.34 4.42 4pnpA1 ARG 133 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 4pnpA1 ARG 133 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 4pnpA1 ARG 133 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.51 4pnpA1 ARG 133 HG3 0.05 0.03 0.07 -0.04 1.67 1.78 4pnpA1 ARG 133 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 4pnpA1 ARG 133 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 4pnpA1 ASP 134 H -0.17 0.31 0.25 -0.55 8.40 8.24 4pnpA1 ASP 134 HA 0.06 0.14 0.62 -0.75 4.63 4.69 4pnpA1 ASP 134 HB2 0.02 0.07 -0.43 -0.04 2.71 2.33 4pnpA1 ASP 134 HB3 0.02 -0.07 -0.11 -0.04 2.70 2.50 4pnpA1 HIS 135 H -0.06 0.28 0.19 -0.55 8.41 8.27 4pnpA1 HIS 135 HA 0.10 0.17 0.89 -0.75 4.63 5.03 4pnpA1 HIS 135 HB2 0.20 0.06 0.13 -0.04 3.26 3.62 4pnpA1 HIS 135 HB3 0.22 -0.02 -0.15 -0.04 3.20 3.20 4pnpA1 HIS 135 HD2 0.04 -0.08 -0.63 -0.04 6.97 6.26 4pnpA1 HIS 135 HE1 -0.00 0.05 -0.10 -0.04 7.75 7.66 4pnpA1 ILE 136 H 0.17 0.56 0.33 -0.55 8.25 8.76 4pnpA1 ILE 136 HA 0.10 0.18 0.80 -0.75 4.18 4.50 4pnpA1 ILE 136 HB 0.01 -0.10 0.14 -0.04 1.89 1.90 4pnpA1 ILE 136 HG12 0.10 0.09 -0.08 -0.04 1.49 1.56 4pnpA1 ILE 136 HG13 0.08 -0.10 -0.49 -0.04 1.21 0.67 4pnpA1 ILE 136 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 4pnpA1 ILE 136 HD13 0.06 0.02 -0.21 -0.04 0.88 0.71 4pnpA1 ASN 137 H -0.12 0.27 0.03 -0.55 8.53 8.17 4pnpA1 ASN 137 HA -0.19 0.10 0.91 -0.75 4.76 4.84 4pnpA1 ASN 137 HB2 -0.21 0.04 0.00 -0.04 2.88 2.68 4pnpA1 ASN 137 HB3 -0.16 0.08 0.17 -0.04 2.79 2.83 4pnpA1 ASN 137 HD21 -0.15 0.09 -0.03 -0.04 7.03 6.90 4pnpA1 ASN 137 HD22 -0.08 0.09 -0.02 -0.04 7.74 7.69 4pnpA1 LEU 138 H -0.18 0.42 0.16 -0.55 8.37 8.23 4pnpA1 LEU 138 HA -0.43 0.08 0.42 -0.75 4.35 3.67 4pnpA1 LEU 138 HB2 -0.03 0.16 0.29 -0.04 1.64 2.02 4pnpA1 LEU 138 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 4pnpA1 LEU 138 HG -0.08 0.03 0.05 -0.04 1.64 1.59 4pnpA1 LEU 138 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 4pnpA1 LEU 138 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 4pnpA1 PRO 139 HA 0.09 0.07 0.41 -0.51 4.44 4.50 4pnpA1 PRO 139 HB2 0.24 0.11 -0.00 -0.04 2.28 2.59 4pnpA1 PRO 139 HB3 0.26 0.04 0.06 -0.04 2.02 2.33 4pnpA1 PRO 139 HG2 0.21 0.04 -0.12 -0.04 2.03 2.12 4pnpA1 PRO 139 HG3 0.11 -0.03 -0.03 -0.04 2.03 2.04 4pnpA1 PRO 139 HD2 -0.05 0.01 -0.00 -0.04 3.68 3.61 4pnpA1 PRO 139 HD3 -0.01 0.29 0.13 -0.04 3.65 4.02 4pnpA1 GLY 140 H -0.08 0.06 -0.53 -0.55 8.43 7.34 4pnpA1 GLY 140 HA2 0.07 0.10 0.15 -0.51 4.01 3.81 4pnpA1 GLY 140 HA3 -0.02 0.03 0.19 -0.51 4.01 3.71 4pnpA1 PHE 141 H -0.04 0.36 -0.23 -0.55 8.34 7.88 4pnpA1 PHE 141 HA 0.05 0.04 0.41 -0.75 4.62 4.36 4pnpA1 PHE 141 HB2 0.04 0.17 0.19 -0.04 3.15 3.51 4pnpA1 PHE 141 HB3 0.04 -0.02 0.05 -0.04 3.06 3.08 4pnpA1 PHE 141 HD2 0.04 -0.00 -0.01 -0.04 7.28 7.27 4pnpA1 PHE 141 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.35 4pnpA1 PHE 141 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 4pnpA1 SER 142 H 0.16 0.29 -0.30 -0.55 8.46 8.06 4pnpA1 SER 142 HA 0.10 0.13 0.54 -0.75 4.49 4.51 4pnpA1 SER 142 HB2 0.09 0.00 0.11 -0.04 3.95 4.11 4pnpA1 SER 142 HB3 0.07 0.00 0.12 -0.04 3.93 4.09 4pnpA1 GLY 143 H 0.12 0.37 -0.43 -0.55 8.43 7.95 4pnpA1 GLY 143 HA2 0.10 0.04 0.26 -0.51 4.01 3.90 4pnpA1 GLY 143 HA3 0.08 0.17 0.77 -0.51 4.01 4.52 4pnpA1 GLU 144 H 0.12 0.28 -0.19 -0.55 8.60 8.26 4pnpA1 GLU 144 HA 0.13 0.08 0.46 -0.75 4.29 4.20 4pnpA1 GLU 144 HB2 0.18 0.02 0.09 -0.04 2.09 2.34 4pnpA1 GLU 144 HB3 0.20 -0.09 -0.02 -0.04 1.99 2.05 4pnpA1 GLU 144 HG2 0.06 0.07 -0.07 -0.04 2.34 2.36 4pnpA1 GLU 144 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 4pnpA1 ASN 145 H 0.18 0.40 0.23 -0.55 8.53 8.79 4pnpA1 ASN 145 HA 0.10 0.13 0.78 -0.75 4.76 5.01 4pnpA1 ASN 145 HB2 0.08 0.05 -0.41 -0.04 2.88 2.56 4pnpA1 ASN 145 HB3 0.08 0.03 -0.02 -0.04 2.79 2.83 4pnpA1 ASN 145 HD21 0.02 0.04 -0.06 -0.04 7.03 6.98 4pnpA1 ASN 145 HD22 0.04 0.03 -0.10 -0.04 7.74 7.67 4pnpA1 PRO 146 HA 0.26 -0.02 0.28 -0.51 4.44 4.45 4pnpA1 PRO 146 HB2 0.04 0.14 -0.11 -0.04 2.28 2.30 4pnpA1 PRO 146 HB3 0.10 -0.04 -0.11 -0.04 2.02 1.93 4pnpA1 PRO 146 HG2 -0.06 0.09 -0.04 -0.04 2.03 1.99 4pnpA1 PRO 146 HG3 -0.13 0.14 0.08 -0.04 2.03 2.07 4pnpA1 PRO 146 HD2 -0.09 0.13 0.18 -0.04 3.68 3.86 4pnpA1 PRO 146 HD3 -0.25 0.05 0.11 -0.04 3.65 3.51 4pnpA1 LEU 147 H 0.00 0.00 -0.46 -0.55 8.37 7.36 4pnpA1 LEU 147 HA -0.09 0.20 0.62 -0.75 4.35 4.32 4pnpA1 LEU 147 HB2 -0.07 -0.05 -0.08 -0.04 1.64 1.40 4pnpA1 LEU 147 HB3 -0.19 0.10 0.05 -0.04 1.64 1.56 4pnpA1 LEU 147 HG -0.12 -0.16 -0.18 -0.04 1.64 1.15 4pnpA1 LEU 147 HD13 -0.13 0.04 -0.08 -0.04 0.93 0.72 4pnpA1 LEU 147 HD23 -0.52 0.03 -0.14 -0.04 0.89 0.23 4pnpA1 ARG 148 H 0.06 0.33 -0.26 -0.55 8.46 8.04 4pnpA1 ARG 148 HA 0.01 0.02 0.45 -0.75 4.34 4.07 4pnpA1 ARG 148 HB2 0.08 0.01 0.21 -0.04 1.90 2.16 4pnpA1 ARG 148 HB3 0.09 -0.03 0.17 -0.04 1.80 1.98 4pnpA1 ARG 148 HG2 0.03 -0.03 -0.14 -0.04 1.67 1.50 4pnpA1 ARG 148 HG3 0.04 -0.03 0.10 -0.04 1.67 1.74 4pnpA1 ARG 148 HD2 0.07 0.23 0.11 -0.04 3.22 3.59 4pnpA1 ARG 148 HD3 0.08 -0.07 0.01 -0.04 3.22 3.20 4pnpA1 GLY 149 H -0.01 0.07 0.20 -0.55 8.43 8.15 4pnpA1 GLY 149 HA2 -0.02 -0.06 0.32 -0.51 4.01 3.74 4pnpA1 GLY 149 HA3 -0.04 0.16 0.86 -0.51 4.01 4.48 4pnpA1 PRO 150 HA -0.03 -0.03 0.47 -0.51 4.44 4.34 4pnpA1 PRO 150 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 4pnpA1 PRO 150 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 4pnpA1 PRO 150 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 4pnpA1 PRO 150 HG3 -0.03 0.01 0.09 -0.04 2.03 2.06 4pnpA1 PRO 150 HD2 -0.06 0.17 0.19 -0.04 3.68 3.93 4pnpA1 PRO 150 HD3 -0.04 0.04 0.21 -0.04 3.65 3.82 4pnpA1 ASN 151 H -0.04 0.04 0.19 -0.55 8.53 8.18 4pnpA1 ASN 151 HA -0.01 0.21 0.64 -0.75 4.76 4.85 4pnpA1 ASN 151 HB2 -0.08 0.09 0.09 -0.04 2.88 2.94 4pnpA1 ASN 151 HB3 -0.04 -0.12 0.09 -0.04 2.79 2.69 4pnpA1 ASN 151 HD21 0.68 0.15 -0.40 -0.04 7.03 7.41 4pnpA1 ASN 151 HD22 -0.03 0.02 -0.07 -0.04 7.74 7.62 4pnpA1 GLU 152 H 0.14 0.27 0.09 -0.55 8.60 8.54 4pnpA1 GLU 152 HA 0.04 0.07 0.69 -0.75 4.29 4.33 4pnpA1 GLU 152 HB2 0.22 0.09 0.05 -0.04 2.09 2.41 4pnpA1 GLU 152 HB3 0.41 0.06 0.18 -0.04 1.99 2.60 4pnpA1 GLU 152 HG2 0.21 0.05 -0.03 -0.04 2.34 2.54 4pnpA1 GLU 152 HG3 -0.11 -0.15 -0.12 -0.04 2.34 1.91 4pnpA1 GLU 153 H -0.02 0.22 0.13 -0.55 8.60 8.39 4pnpA1 GLU 153 HA 0.00 0.50 0.45 -0.75 4.29 4.49 4pnpA1 GLU 153 HB2 -0.06 -0.02 0.02 -0.04 2.09 1.99 4pnpA1 GLU 153 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 4pnpA1 GLU 153 HG2 -0.02 0.07 0.08 -0.04 2.34 2.43 4pnpA1 GLU 153 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 4pnpA1 ARG 154 H -0.18 -0.02 -0.41 -0.55 8.46 7.30 4pnpA1 ARG 154 HA -0.21 0.13 0.42 -0.75 4.34 3.93 4pnpA1 ARG 154 HB2 -0.78 0.00 -0.00 -0.04 1.90 1.08 4pnpA1 ARG 154 HB3 -0.77 0.00 0.04 -0.04 1.80 1.03 4pnpA1 ARG 154 HG2 -0.34 0.07 0.00 -0.04 1.67 1.36 4pnpA1 ARG 154 HG3 -0.33 0.00 -0.04 -0.04 1.67 1.26 4pnpA1 ARG 154 HD2 -1.21 0.04 -0.01 -0.04 3.22 2.00 4pnpA1 ARG 154 HD3 -0.41 0.01 -0.01 -0.04 3.22 2.77 4pnpA1 PHE 155 H 0.02 0.21 -0.42 -0.55 8.34 7.61 4pnpA1 PHE 155 HA -0.02 0.20 0.85 -0.75 4.62 4.89 4pnpA1 PHE 155 HB2 0.11 0.07 0.12 -0.04 3.15 3.41 4pnpA1 PHE 155 HB3 0.04 0.02 -0.09 -0.04 3.06 2.99 4pnpA1 PHE 155 HD2 0.01 0.05 0.03 -0.04 7.28 7.32 4pnpA1 PHE 155 HE2 -0.26 0.02 -0.05 -0.04 7.38 7.06 4pnpA1 PHE 155 HZ -0.66 -0.03 -0.07 -0.04 7.32 6.52 4pnpA1 GLY 156 H -0.01 0.34 0.18 -0.55 8.43 8.40 4pnpA1 GLY 156 HA2 -0.21 0.07 0.44 -0.51 4.01 3.80 4pnpA1 GLY 156 HA3 -0.84 0.35 0.38 -0.51 4.01 3.40 4pnpA1 VAL 157 H -0.14 0.17 0.13 -0.55 8.24 7.85 4pnpA1 VAL 157 HA 0.01 0.11 0.51 -0.75 4.13 4.01 4pnpA1 VAL 157 HB 0.05 -0.14 0.06 -0.04 2.12 2.05 4pnpA1 VAL 157 HG13 -0.00 0.03 0.00 -0.04 0.97 0.96 4pnpA1 VAL 157 HG23 0.06 0.02 -0.21 -0.04 0.95 0.77 4pnpA1 ARG 158 H -0.02 0.08 0.12 -0.55 8.46 8.09 4pnpA1 ARG 158 HA -0.16 0.12 0.42 -0.75 4.34 3.97 4pnpA1 ARG 158 HB2 -0.19 -0.01 0.13 -0.04 1.90 1.79 4pnpA1 ARG 158 HB3 -0.28 -0.06 0.14 -0.04 1.80 1.57 4pnpA1 ARG 158 HG2 -0.77 -0.03 -0.01 -0.04 1.67 0.82 4pnpA1 ARG 158 HG3 -1.88 0.04 -0.23 -0.04 1.67 -0.43 4pnpA1 ARG 158 HD2 -0.22 -0.06 0.07 -0.04 3.22 2.98 4pnpA1 ARG 158 HD3 -0.31 -0.02 0.02 -0.04 3.22 2.87 4pnpA1 PHE 159 H 0.08 0.02 -0.17 -0.55 8.34 7.71 4pnpA1 PHE 159 HA 0.05 0.27 0.87 -0.75 4.62 5.06 4pnpA1 PHE 159 HB2 0.03 -0.05 0.14 -0.04 3.15 3.23 4pnpA1 PHE 159 HB3 0.04 0.02 0.04 -0.04 3.06 3.12 4pnpA1 PHE 159 HD2 0.03 0.01 -0.03 -0.04 7.28 7.26 4pnpA1 PHE 159 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 4pnpA1 PHE 159 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 4pnpA1 PRO 160 HA 0.10 -0.00 0.46 -0.51 4.44 4.49 4pnpA1 PRO 160 HB2 0.10 0.10 -0.13 -0.04 2.28 2.31 4pnpA1 PRO 160 HB3 0.16 0.06 0.01 -0.04 2.02 2.22 4pnpA1 PRO 160 HG2 0.09 -0.07 -0.02 -0.04 2.03 1.99 4pnpA1 PRO 160 HG3 0.15 0.06 -0.04 -0.04 2.03 2.16 4pnpA1 PRO 160 HD2 0.08 0.14 0.06 -0.04 3.68 3.92 4pnpA1 PRO 160 HD3 0.15 0.38 -0.36 -0.04 3.65 3.78 4pnpA1 ALA 161 H 0.06 0.13 0.16 -0.55 8.40 8.19 4pnpA1 ALA 161 HA 0.06 0.08 0.60 -0.75 4.34 4.32 4pnpA1 ALA 161 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 4pnpA1 MET 162 H 0.04 0.05 0.20 -0.55 8.47 8.21 4pnpA1 MET 162 HA -0.01 0.28 0.85 -0.75 4.52 4.89 4pnpA1 MET 162 HB2 0.06 0.11 -0.12 -0.04 2.15 2.15 4pnpA1 MET 162 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.99 4pnpA1 MET 162 HG2 0.17 -0.04 -0.05 -0.04 2.63 2.68 4pnpA1 MET 162 HG3 -0.08 -0.07 0.02 -0.04 2.56 2.39 4pnpA1 MET 162 HE3 0.05 0.06 -0.16 -0.04 2.10 2.01 4pnpA1 SER 163 H 0.02 0.03 0.13 -0.55 8.46 8.09 4pnpA1 SER 163 HA 0.00 0.10 0.41 -0.75 4.49 4.25 4pnpA1 SER 163 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 4pnpA1 SER 163 HB3 0.02 0.01 0.14 -0.04 3.93 4.07 4pnpA1 ASP 164 H 0.00 0.05 -0.52 -0.55 8.40 7.38 4pnpA1 ASP 164 HA 0.03 0.24 0.80 -0.75 4.63 4.94 4pnpA1 ASP 164 HB2 0.01 0.01 0.10 -0.04 2.71 2.80 4pnpA1 ASP 164 HB3 0.02 -0.03 -0.06 -0.04 2.70 2.58 4pnpA1 ALA 165 H -0.04 0.47 -0.33 -0.55 8.40 7.94 4pnpA1 ALA 165 HA -0.14 0.07 0.28 -0.75 4.34 3.80 4pnpA1 ALA 165 HB3 -0.32 -0.03 0.03 -0.04 1.41 1.06 4pnpA1 TYR 166 H 0.12 0.13 -0.21 -0.55 8.29 7.78 4pnpA1 TYR 166 HA 0.06 0.22 0.85 -0.75 4.56 4.94 4pnpA1 TYR 166 HB2 0.04 0.10 0.10 -0.04 3.06 3.26 4pnpA1 TYR 166 HB3 0.07 0.04 0.08 -0.04 2.98 3.13 4pnpA1 TYR 166 HD2 0.01 0.03 -0.15 -0.04 7.15 7.01 4pnpA1 TYR 166 HE2 -0.05 -0.08 -0.23 -0.04 6.85 6.44 4pnpA1 ASP 167 H 0.10 0.60 0.37 -0.55 8.40 8.92 4pnpA1 ASP 167 HA 0.04 0.03 0.46 -0.75 4.63 4.41 4pnpA1 ASP 167 HB2 0.06 0.09 0.25 -0.04 2.71 3.07 4pnpA1 ASP 167 HB3 0.04 -0.06 0.17 -0.04 2.70 2.81 4pnpA1 ARG 168 H 0.04 0.17 0.26 -0.55 8.46 8.37 4pnpA1 ARG 168 HA 0.05 0.13 0.40 -0.75 4.34 4.17 4pnpA1 ARG 168 HB2 0.04 0.09 0.19 -0.04 1.90 2.18 4pnpA1 ARG 168 HB3 0.02 -0.04 0.18 -0.04 1.80 1.91 4pnpA1 ARG 168 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.49 4pnpA1 ARG 168 HG3 0.03 0.02 0.07 -0.04 1.67 1.76 4pnpA1 ARG 168 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 4pnpA1 ARG 168 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 4pnpA1 ASP 169 H 0.00 0.12 -0.02 -0.55 8.40 7.95 4pnpA1 ASP 169 HA -0.00 0.07 0.42 -0.75 4.63 4.36 4pnpA1 ASP 169 HB2 -0.03 0.01 0.10 -0.04 2.71 2.75 4pnpA1 ASP 169 HB3 -0.03 0.08 0.04 -0.04 2.70 2.75 4pnpA1 MET 170 H -0.08 0.12 -0.26 -0.55 8.47 7.70 4pnpA1 MET 170 HA -0.24 0.10 0.34 -0.75 4.52 3.96 4pnpA1 MET 170 HB2 -0.24 0.11 0.07 -0.04 2.15 2.05 4pnpA1 MET 170 HB3 -1.00 -0.01 -0.05 -0.04 2.03 0.93 4pnpA1 MET 170 HG2 -0.19 -0.06 -0.00 -0.04 2.63 2.34 4pnpA1 MET 170 HG3 -0.65 0.04 -0.07 -0.04 2.56 1.84 4pnpA1 MET 170 HE3 -0.74 -0.00 -0.13 -0.04 2.10 1.19 4pnpA1 ARG 171 H -0.01 0.46 -0.21 -0.55 8.46 8.15 4pnpA1 ARG 171 HA 0.02 0.02 0.40 -0.75 4.34 4.02 4pnpA1 ARG 171 HB2 0.09 0.00 0.03 -0.04 1.90 1.99 4pnpA1 ARG 171 HB3 0.08 0.00 0.08 -0.04 1.80 1.92 4pnpA1 ARG 171 HG2 0.07 0.00 0.10 -0.04 1.67 1.80 4pnpA1 ARG 171 HG3 0.13 0.00 -0.57 -0.04 1.67 1.19 4pnpA1 ARG 171 HD2 0.18 -0.05 -0.07 -0.04 3.22 3.24 4pnpA1 ARG 171 HD3 0.09 0.00 -0.02 -0.04 3.22 3.25 4pnpA1 GLN 172 H 0.03 0.44 -0.21 -0.55 8.47 8.18 4pnpA1 GLN 172 HA 0.14 0.02 0.51 -0.75 4.36 4.28 4pnpA1 GLN 172 HB2 0.02 0.19 0.23 -0.04 2.15 2.55 4pnpA1 GLN 172 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 4pnpA1 GLN 172 HG2 0.04 -0.05 0.05 -0.04 2.40 2.39 4pnpA1 GLN 172 HG3 0.04 0.23 0.10 -0.04 2.39 2.72 4pnpA1 GLN 172 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 4pnpA1 GLN 172 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 4pnpA1 LYS 173 H -0.01 0.59 -0.00 -0.55 8.42 8.44 4pnpA1 LYS 173 HA 0.03 -0.00 0.39 -0.75 4.32 3.98 4pnpA1 LYS 173 HB2 -0.10 0.08 0.14 -0.04 1.87 1.95 4pnpA1 LYS 173 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.70 4pnpA1 LYS 173 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 4pnpA1 LYS 173 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.45 4pnpA1 LYS 173 HD2 -0.11 -0.09 -0.18 -0.04 1.69 1.27 4pnpA1 LYS 173 HD3 -0.07 0.15 -0.02 -0.04 1.68 1.70 4pnpA1 LYS 173 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 4pnpA1 LYS 173 HE3 -0.03 -0.10 -0.02 -0.04 2.99 2.81 4pnpA1 ALA 174 H -0.01 0.54 -0.31 -0.55 8.40 8.07 4pnpA1 ALA 174 HA 0.08 0.01 0.35 -0.75 4.34 4.02 4pnpA1 ALA 174 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 4pnpA1 HIS 175 H 0.13 0.50 -0.21 -0.55 8.41 8.29 4pnpA1 HIS 175 HA 0.12 -0.01 0.45 -0.75 4.63 4.43 4pnpA1 HIS 175 HB2 0.05 0.16 0.23 -0.04 3.26 3.65 4pnpA1 HIS 175 HB3 0.06 -0.06 0.03 -0.04 3.20 3.18 4pnpA1 HIS 175 HD2 0.02 0.19 0.01 -0.04 6.97 7.14 4pnpA1 HIS 175 HE1 -0.09 0.10 -0.07 -0.04 7.75 7.64 4pnpA1 SER 176 H 0.17 0.52 -0.13 -0.55 8.46 8.46 4pnpA1 SER 176 HA 0.12 -0.01 0.41 -0.75 4.49 4.27 4pnpA1 SER 176 HB2 0.08 0.12 0.17 -0.04 3.95 4.29 4pnpA1 SER 176 HB3 0.07 -0.04 0.02 -0.04 3.93 3.94 4pnpA1 THR 177 H 0.18 0.74 -0.08 -0.55 8.28 8.57 4pnpA1 THR 177 HA 0.13 -0.01 0.35 -0.75 4.39 4.11 4pnpA1 THR 177 HB 0.42 0.12 0.13 -0.04 4.32 4.94 4pnpA1 THR 177 HG23 0.29 -0.02 -0.14 -0.04 1.22 1.31 4pnpA1 TRP 178 H 0.41 0.54 -0.21 -0.55 7.97 8.16 4pnpA1 TRP 178 HA -0.26 -0.03 0.36 -0.75 4.62 3.94 4pnpA1 TRP 178 HB2 -0.26 0.07 0.15 -0.04 3.23 3.15 4pnpA1 TRP 178 HB3 -0.06 0.16 0.18 -0.04 3.23 3.47 4pnpA1 TRP 178 HD1 -0.07 0.02 -0.08 -0.04 7.22 7.05 4pnpA1 TRP 178 HE1 -0.12 0.42 0.01 -0.04 10.20 10.48 4pnpA1 TRP 178 HE3 -2.02 0.03 -0.02 -0.04 7.59 5.54 4pnpA1 TRP 178 HZ2 -0.18 0.08 -0.13 -0.04 7.44 7.17 4pnpA1 TRP 178 HZ3 -0.77 -0.04 -0.08 -0.04 7.13 6.20 4pnpA1 TRP 178 HH2 -0.26 -0.03 -0.04 -0.04 7.19 6.81 4pnpA1 LYS 179 H 0.20 0.49 -0.19 -0.55 8.42 8.37 4pnpA1 LYS 179 HA 0.01 0.01 0.44 -0.75 4.32 4.03 4pnpA1 LYS 179 HB2 0.08 0.15 0.18 -0.04 1.87 2.24 4pnpA1 LYS 179 HB3 0.04 -0.07 0.05 -0.04 1.79 1.78 4pnpA1 LYS 179 HG2 0.13 -0.05 0.04 -0.04 1.46 1.54 4pnpA1 LYS 179 HG3 0.20 0.24 0.12 -0.04 1.46 1.97 4pnpA1 LYS 179 HD2 0.09 -0.00 0.00 -0.04 1.69 1.73 4pnpA1 LYS 179 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 4pnpA1 LYS 179 HE2 0.12 0.02 -0.08 -0.04 2.99 3.01 4pnpA1 LYS 179 HE3 0.05 -0.05 -0.03 -0.04 2.99 2.93 4pnpA1 GLN 180 H 0.04 0.50 -0.12 -0.55 8.47 8.33 4pnpA1 GLN 180 HA -0.02 -0.01 0.40 -0.75 4.36 3.98 4pnpA1 GLN 180 HB2 0.03 0.15 0.14 -0.04 2.15 2.43 4pnpA1 GLN 180 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 4pnpA1 GLN 180 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 4pnpA1 GLN 180 HG3 0.04 0.22 0.02 -0.04 2.39 2.64 4pnpA1 GLN 180 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 4pnpA1 GLN 180 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 4pnpA1 MET 181 H -0.13 0.39 -0.40 -0.55 8.47 7.79 4pnpA1 MET 181 HA -0.14 0.01 0.35 -0.75 4.52 3.99 4pnpA1 MET 181 HB2 -0.55 0.23 0.15 -0.04 2.15 1.94 4pnpA1 MET 181 HB3 -0.44 -0.11 0.03 -0.04 2.03 1.47 4pnpA1 MET 181 HG2 -0.11 -0.06 -0.03 -0.04 2.63 2.39 4pnpA1 MET 181 HG3 -0.05 0.17 -0.02 -0.04 2.56 2.61 4pnpA1 MET 181 HE3 -0.36 0.00 -0.01 -0.04 2.10 1.69 4pnpA1 GLY 182 H -0.18 0.45 -0.53 -0.55 8.43 7.62 4pnpA1 GLY 182 HA2 -0.13 0.05 0.28 -0.51 4.01 3.70 4pnpA1 GLY 182 HA3 -0.13 -0.02 0.34 -0.51 4.01 3.69 4pnpA1 GLU 183 H -0.52 0.21 -0.17 -0.55 8.60 7.57 4pnpA1 GLU 183 HA -0.33 0.03 0.51 -0.75 4.29 3.75 4pnpA1 GLU 183 HB2 -1.42 0.05 0.01 -0.04 2.09 0.68 4pnpA1 GLU 183 HB3 -0.57 -0.04 -0.04 -0.04 1.99 1.30 4pnpA1 GLU 183 HG2 -1.04 0.05 -0.11 -0.04 2.34 1.19 4pnpA1 GLU 183 HG3 -2.19 -0.05 -0.02 -0.04 2.34 0.03 4pnpA1 GLN 184 H -0.11 0.06 0.15 -0.55 8.47 8.02 4pnpA1 GLN 184 HA -0.03 0.11 0.42 -0.75 4.36 4.11 4pnpA1 GLN 184 HB2 -0.01 -0.11 0.16 -0.04 2.15 2.14 4pnpA1 GLN 184 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.97 4pnpA1 GLN 184 HG2 -0.04 0.03 0.04 -0.04 2.40 2.39 4pnpA1 GLN 184 HG3 -0.07 0.05 0.12 -0.04 2.39 2.46 4pnpA1 GLN 184 HE21 -0.03 -0.03 0.02 -0.04 6.97 6.89 4pnpA1 GLN 184 HE22 -0.04 0.05 0.03 -0.04 7.69 7.69 4pnpA1 ARG 185 H 0.05 0.01 0.01 -0.55 8.46 7.97 4pnpA1 ARG 185 HA 0.09 0.03 0.50 -0.75 4.34 4.20 4pnpA1 ARG 185 HB2 0.07 -0.04 0.07 -0.04 1.90 1.96 4pnpA1 ARG 185 HB3 0.17 -0.02 0.05 -0.04 1.80 1.96 4pnpA1 ARG 185 HG2 0.05 -0.06 -0.05 -0.04 1.67 1.57 4pnpA1 ARG 185 HG3 0.06 0.26 -0.09 -0.04 1.67 1.86 4pnpA1 ARG 185 HD2 0.05 -0.02 0.06 -0.04 3.22 3.27 4pnpA1 ARG 185 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 4pnpA1 GLU 186 H 0.10 0.05 0.14 -0.55 8.60 8.34 4pnpA1 GLU 186 HA 0.27 0.11 0.38 -0.75 4.29 4.30 4pnpA1 GLU 186 HB2 0.03 -0.07 0.02 -0.04 2.09 2.03 4pnpA1 GLU 186 HB3 0.03 0.08 -0.02 -0.04 1.99 2.03 4pnpA1 GLU 186 HG2 0.08 0.04 0.08 -0.04 2.34 2.50 4pnpA1 GLU 186 HG3 0.05 -0.04 0.03 -0.04 2.34 2.35 4pnpA1 LEU 187 H -0.29 0.13 0.13 -0.55 8.37 7.80 4pnpA1 LEU 187 HA -1.27 0.03 0.58 -0.75 4.35 2.94 4pnpA1 LEU 187 HB2 -2.46 0.01 0.13 -0.04 1.64 -0.72 4pnpA1 LEU 187 HB3 -0.53 -0.04 0.20 -0.04 1.64 1.23 4pnpA1 LEU 187 HG -0.59 0.11 -0.14 -0.04 1.64 0.99 4pnpA1 LEU 187 HD13 -1.04 0.01 -0.01 -0.04 0.93 -0.15 4pnpA1 LEU 187 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.16 4pnpA1 GLN 188 H -0.45 0.34 0.36 -0.55 8.47 8.17 4pnpA1 GLN 188 HA -0.11 0.09 0.56 -0.75 4.36 4.15 4pnpA1 GLN 188 HB2 -0.52 0.03 -0.02 -0.04 2.15 1.60 4pnpA1 GLN 188 HB3 -0.51 -0.08 0.08 -0.04 2.02 1.47 4pnpA1 GLN 188 HG2 -0.31 0.08 0.09 -0.04 2.40 2.22 4pnpA1 GLN 188 HG3 -0.62 -0.11 -0.03 -0.04 2.39 1.59 4pnpA1 GLN 188 HE21 0.01 -0.06 -0.11 -0.04 6.97 6.77 4pnpA1 GLN 188 HE22 -0.08 0.36 -0.09 -0.04 7.69 7.84 4pnpA1 GLU 189 H 0.05 0.27 0.22 -0.55 8.60 8.61 4pnpA1 GLU 189 HA -0.01 0.22 0.72 -0.75 4.29 4.48 4pnpA1 GLU 189 HB2 0.10 0.14 -0.23 -0.04 2.09 2.06 4pnpA1 GLU 189 HB3 0.09 -0.03 -0.01 -0.04 1.99 2.00 4pnpA1 GLU 189 HG2 0.07 -0.06 -0.09 -0.04 2.34 2.21 4pnpA1 GLU 189 HG3 0.05 0.08 0.09 -0.04 2.34 2.53 4pnpA1 GLY 190 H 0.05 0.48 0.32 -0.55 8.43 8.73 4pnpA1 GLY 190 HA2 0.08 0.10 0.30 -0.51 4.01 3.99 4pnpA1 GLY 190 HA3 0.17 0.06 0.62 -0.51 4.01 4.34 4pnpA1 THR 191 H 0.07 0.20 0.22 -0.55 8.28 8.22 4pnpA1 THR 191 HA 0.04 0.29 0.89 -0.75 4.39 4.86 4pnpA1 THR 191 HB 0.04 0.00 0.20 -0.04 4.32 4.53 4pnpA1 THR 191 HG23 0.07 -0.00 -0.43 -0.04 1.22 0.82 4pnpA1 TYR 192 H 0.17 0.67 0.41 -0.55 8.29 8.99 4pnpA1 TYR 192 HA 0.05 0.17 0.90 -0.75 4.56 4.93 4pnpA1 TYR 192 HB2 0.01 0.00 -0.09 -0.04 3.06 2.94 4pnpA1 TYR 192 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 4pnpA1 TYR 192 HD2 0.04 -0.04 -0.28 -0.04 7.15 6.84 4pnpA1 TYR 192 HE2 0.04 0.05 -0.22 -0.04 6.85 6.67 4pnpA1 VAL 193 H -0.31 0.72 0.41 -0.55 8.24 8.51 4pnpA1 VAL 193 HA -0.07 0.17 1.16 -0.75 4.13 4.64 4pnpA1 VAL 193 HB -0.04 0.02 0.03 -0.04 2.12 2.08 4pnpA1 VAL 193 HG13 -0.11 0.03 0.05 -0.04 0.97 0.90 4pnpA1 VAL 193 HG23 -0.06 0.01 -0.05 -0.04 0.95 0.82 4pnpA1 MET 194 H -0.10 0.54 0.42 -0.55 8.47 8.78 4pnpA1 MET 194 HA -0.14 0.32 1.19 -0.75 4.52 5.14 4pnpA1 MET 194 HB2 0.16 -0.02 0.07 -0.04 2.15 2.32 4pnpA1 MET 194 HB3 -0.03 -0.09 0.20 -0.04 2.03 2.06 4pnpA1 MET 194 HG2 0.11 0.12 0.14 -0.04 2.63 2.96 4pnpA1 MET 194 HG3 0.15 0.15 0.01 -0.04 2.56 2.82 4pnpA1 MET 194 HE3 0.26 0.02 -0.16 -0.04 2.10 2.18 4pnpA1 LEU 195 H 0.02 0.62 0.43 -0.55 8.37 8.89 4pnpA1 LEU 195 HA 0.03 0.11 0.68 -0.75 4.35 4.42 4pnpA1 LEU 195 HB2 0.02 -0.08 0.09 -0.04 1.64 1.63 4pnpA1 LEU 195 HB3 0.01 0.07 0.08 -0.04 1.64 1.76 4pnpA1 LEU 195 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 4pnpA1 LEU 195 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 4pnpA1 LEU 195 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 4pnpA1 GLY 196 H 0.05 0.14 0.13 -0.55 8.43 8.20 4pnpA1 GLY 196 HA2 0.12 0.03 0.43 -0.51 4.01 4.08 4pnpA1 GLY 196 HA3 0.06 0.10 0.35 -0.51 4.01 4.01 4pnpA1 GLY 197 H 0.01 -0.00 -0.01 -0.55 8.43 7.88 4pnpA1 GLY 197 HA2 -0.10 0.16 0.25 -0.51 4.01 3.81 4pnpA1 GLY 197 HA3 -0.07 0.12 0.53 -0.51 4.01 4.07 4pnpA1 PRO 198 HA -0.56 0.04 0.36 -0.51 4.44 3.76 4pnpA1 PRO 198 HB2 -0.53 -0.01 0.05 -0.04 2.28 1.74 4pnpA1 PRO 198 HB3 -0.73 0.04 0.09 -0.04 2.02 1.38 4pnpA1 PRO 198 HG2 -0.20 -0.01 -0.02 -0.04 2.03 1.76 4pnpA1 PRO 198 HG3 -0.16 0.12 0.07 -0.04 2.03 2.03 4pnpA1 PRO 198 HD2 -0.09 0.08 0.28 -0.04 3.68 3.90 4pnpA1 PRO 198 HD3 -0.04 0.18 0.25 -0.04 3.65 4.00 4pnpA1 ASN 199 H -0.18 0.13 -0.08 -0.55 8.53 7.86 4pnpA1 ASN 199 HA -0.27 0.08 0.54 -0.75 4.76 4.36 4pnpA1 ASN 199 HB2 -0.06 0.05 0.08 -0.04 2.88 2.91 4pnpA1 ASN 199 HB3 -0.09 0.03 0.06 -0.04 2.79 2.74 4pnpA1 ASN 199 HD21 -0.01 -0.11 -0.23 -0.04 7.03 6.63 4pnpA1 ASN 199 HD22 -0.01 0.39 -0.28 -0.04 7.74 7.81 4pnpA1 PHE 200 H -0.02 0.11 0.14 -0.55 8.34 8.02 4pnpA1 PHE 200 HA -0.02 0.10 0.61 -0.75 4.62 4.56 4pnpA1 PHE 200 HB2 -0.01 0.04 0.08 -0.04 3.15 3.21 4pnpA1 PHE 200 HB3 -0.00 -0.01 0.05 -0.04 3.06 3.06 4pnpA1 PHE 200 HD2 -0.01 0.04 -0.05 -0.04 7.28 7.23 4pnpA1 PHE 200 HE2 0.03 -0.06 -0.11 -0.04 7.38 7.20 4pnpA1 PHE 200 HZ 0.08 -0.04 -0.18 -0.04 7.32 7.15 4pnpA1 GLU 201 H 0.19 0.06 0.08 -0.55 8.60 8.39 4pnpA1 GLU 201 HA 0.05 0.06 0.32 -0.75 4.29 3.96 4pnpA1 GLU 201 HB2 0.06 0.00 -0.00 -0.04 2.09 2.11 4pnpA1 GLU 201 HB3 0.04 0.00 0.01 -0.04 1.99 2.00 4pnpA1 GLU 201 HG2 0.04 0.05 -0.09 -0.04 2.34 2.30 4pnpA1 GLU 201 HG3 0.04 0.02 -0.06 -0.04 2.34 2.30 4pnpA1 THR 202 H 0.03 0.05 0.15 -0.55 8.28 7.96 4pnpA1 THR 202 HA 0.03 0.22 0.64 -0.75 4.39 4.52 4pnpA1 THR 202 HB 0.02 -0.03 0.18 -0.04 4.32 4.44 4pnpA1 THR 202 HG23 0.02 0.05 0.04 -0.04 1.22 1.29 4pnpA1 VAL 203 H 0.01 0.16 0.13 -0.55 8.24 7.99 4pnpA1 VAL 203 HA 0.01 0.37 0.42 -0.75 4.13 4.17 4pnpA1 VAL 203 HB 0.01 -0.07 0.07 -0.04 2.12 2.08 4pnpA1 VAL 203 HG13 0.00 -0.02 -0.41 -0.04 0.97 0.50 4pnpA1 VAL 203 HG23 0.00 0.03 -0.26 -0.04 0.95 0.68 4pnpA1 ALA 204 H 0.01 0.07 -0.07 -0.55 8.40 7.86 4pnpA1 ALA 204 HA 0.01 0.14 0.31 -0.75 4.34 4.04 4pnpA1 ALA 204 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 4pnpA1 GLU 205 H 0.01 -0.02 -0.35 -0.55 8.60 7.70 4pnpA1 GLU 205 HA 0.02 0.10 0.39 -0.75 4.29 4.05 4pnpA1 GLU 205 HB2 0.02 -0.06 0.11 -0.04 2.09 2.12 4pnpA1 GLU 205 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 4pnpA1 GLU 205 HG2 0.02 0.09 0.01 -0.04 2.34 2.41 4pnpA1 GLU 205 HG3 0.02 -0.05 0.01 -0.04 2.34 2.27 4pnpA1 CYS 206 H 0.01 0.49 -0.28 -0.55 8.50 8.18 4pnpA1 CYS 206 HA 0.01 -0.04 0.31 -0.75 4.58 4.10 4pnpA1 CYS 206 HB2 0.01 0.18 0.14 -0.04 2.97 3.26 4pnpA1 CYS 206 HB3 0.00 0.02 -0.11 -0.04 2.97 2.84 4pnpA1 ARG 207 H 0.00 0.55 -0.08 -0.55 8.46 8.38 4pnpA1 ARG 207 HA -0.00 0.05 0.35 -0.75 4.34 3.98 4pnpA1 ARG 207 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 4pnpA1 ARG 207 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 4pnpA1 ARG 207 HG2 -0.00 0.02 0.09 -0.04 1.67 1.74 4pnpA1 ARG 207 HG3 0.00 0.14 0.09 -0.04 1.67 1.86 4pnpA1 ARG 207 HD2 0.00 -0.11 -0.05 -0.04 3.22 3.02 4pnpA1 ARG 207 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 4pnpA1 LEU 208 H 0.01 0.43 -0.27 -0.55 8.37 7.99 4pnpA1 LEU 208 HA 0.01 0.03 0.39 -0.75 4.35 4.02 4pnpA1 LEU 208 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 4pnpA1 LEU 208 HB3 0.02 0.15 0.20 -0.04 1.64 1.97 4pnpA1 LEU 208 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 4pnpA1 LEU 208 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 4pnpA1 LEU 208 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.62 4pnpA1 LEU 209 H 0.01 0.60 -0.08 -0.55 8.37 8.35 4pnpA1 LEU 209 HA 0.02 -0.00 0.34 -0.75 4.35 3.95 4pnpA1 LEU 209 HB2 -0.00 0.13 0.10 -0.04 1.64 1.82 4pnpA1 LEU 209 HB3 -0.01 -0.08 -0.07 -0.04 1.64 1.44 4pnpA1 LEU 209 HG 0.01 0.18 0.03 -0.04 1.64 1.82 4pnpA1 LEU 209 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 4pnpA1 LEU 209 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 4pnpA1 ARG 210 H -0.01 0.59 -0.15 -0.55 8.46 8.34 4pnpA1 ARG 210 HA -0.03 0.16 0.49 -0.75 4.34 4.20 4pnpA1 ARG 210 HB2 -0.03 -0.01 0.07 -0.04 1.90 1.89 4pnpA1 ARG 210 HB3 -0.02 0.09 0.15 -0.04 1.80 1.97 4pnpA1 ARG 210 HG2 -0.04 0.01 0.00 -0.04 1.67 1.60 4pnpA1 ARG 210 HG3 -0.03 -0.03 -0.16 -0.04 1.67 1.40 4pnpA1 ARG 210 HD2 -0.06 0.11 0.08 -0.04 3.22 3.32 4pnpA1 ARG 210 HD3 -0.08 -0.04 -0.34 -0.04 3.22 2.72 4pnpA1 ASN 211 H -0.00 0.55 -0.11 -0.55 8.53 8.42 4pnpA1 ASN 211 HA -0.00 0.01 0.38 -0.75 4.76 4.39 4pnpA1 ASN 211 HB2 0.01 0.12 0.20 -0.04 2.88 3.16 4pnpA1 ASN 211 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 4pnpA1 ASN 211 HD21 -0.00 -0.09 -0.02 -0.04 7.03 6.88 4pnpA1 ASN 211 HD22 0.00 -0.01 -0.17 -0.04 7.74 7.52 4pnpA1 LEU 212 H 0.01 0.29 -0.49 -0.55 8.37 7.64 4pnpA1 LEU 212 HA 0.03 0.05 0.55 -0.75 4.35 4.23 4pnpA1 LEU 212 HB2 0.03 0.14 0.07 -0.04 1.64 1.84 4pnpA1 LEU 212 HB3 0.07 -0.08 0.08 -0.04 1.64 1.66 4pnpA1 LEU 212 HG 0.04 0.24 -0.07 -0.04 1.64 1.81 4pnpA1 LEU 212 HD13 0.08 -0.04 -0.05 -0.04 0.93 0.88 4pnpA1 LEU 212 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 4pnpA1 GLY 213 H 0.01 0.54 -0.45 -0.55 8.43 7.98 4pnpA1 GLY 213 HA2 0.00 0.03 0.25 -0.51 4.01 3.79 4pnpA1 GLY 213 HA3 0.02 0.09 0.64 -0.51 4.01 4.24 4pnpA1 ALA 214 H 0.00 0.37 0.07 -0.55 8.40 8.29 4pnpA1 ALA 214 HA 0.02 0.05 0.62 -0.75 4.34 4.27 4pnpA1 ALA 214 HB3 -0.01 0.00 -0.08 -0.04 1.41 1.27 4pnpA1 ASP 215 H 0.04 0.61 0.38 -0.55 8.40 8.88 4pnpA1 ASP 215 HA -0.13 0.14 0.88 -0.75 4.63 4.76 4pnpA1 ASP 215 HB2 0.15 0.03 0.16 -0.04 2.71 3.01 4pnpA1 ASP 215 HB3 0.12 -0.03 0.06 -0.04 2.70 2.82 4pnpA1 ALA 216 H 0.07 0.45 0.34 -0.55 8.40 8.71 4pnpA1 ALA 216 HA 0.11 0.24 0.86 -0.75 4.34 4.79 4pnpA1 ALA 216 HB3 0.26 -0.01 -0.17 -0.04 1.41 1.45 4pnpA1 VAL 217 H 0.03 0.55 0.29 -0.55 8.24 8.56 4pnpA1 VAL 217 HA -0.31 0.33 1.10 -0.75 4.13 4.50 4pnpA1 VAL 217 HB -0.05 0.03 -0.12 -0.04 2.12 1.94 4pnpA1 VAL 217 HG13 0.03 0.00 -0.02 -0.04 0.97 0.94 4pnpA1 VAL 217 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.80 4pnpA1 GLY 218 H -0.34 0.66 0.42 -0.55 8.43 8.63 4pnpA1 GLY 218 HA2 0.14 0.11 0.68 -0.51 4.01 4.43 4pnpA1 GLY 218 HA3 0.27 0.04 0.38 -0.51 4.01 4.19 4pnpA1 MET 219 H 0.26 0.15 0.16 -0.55 8.47 8.50 4pnpA1 MET 219 HA 0.17 0.41 1.04 -0.75 4.52 5.39 4pnpA1 MET 219 HB2 0.38 -0.06 0.13 -0.04 2.15 2.57 4pnpA1 MET 219 HB3 0.34 0.17 0.17 -0.04 2.03 2.67 4pnpA1 MET 219 HG2 0.08 0.05 -0.35 -0.04 2.63 2.36 4pnpA1 MET 219 HG3 0.11 -0.17 -0.24 -0.04 2.56 2.22 4pnpA1 MET 219 HE3 -0.28 0.03 -0.23 -0.04 2.10 1.58 4pnpA1 SER 220 H 0.34 0.14 -0.07 -0.55 8.46 8.32 4pnpA1 SER 220 HA 0.12 0.17 0.65 -0.75 4.49 4.68 4pnpA1 SER 220 HB2 -0.01 0.01 0.20 -0.04 3.95 4.11 4pnpA1 SER 220 HB3 0.34 0.05 -0.25 -0.04 3.93 4.03 4pnpA1 THR 221 H -0.05 0.23 0.09 -0.55 8.28 8.00 4pnpA1 THR 221 HA -0.10 0.07 0.38 -0.75 4.39 3.99 4pnpA1 THR 221 HB -0.32 0.09 -0.27 -0.04 4.32 3.79 4pnpA1 THR 221 HG23 -0.18 0.02 -0.29 -0.04 1.22 0.74 4pnpA1 VAL 222 H -0.00 0.58 0.37 -0.55 8.24 8.63 4pnpA1 VAL 222 HA -0.17 0.06 0.33 -0.75 4.13 3.59 4pnpA1 VAL 222 HB -0.19 0.03 0.06 -0.04 2.12 1.98 4pnpA1 VAL 222 HG13 -0.65 -0.01 -0.17 -0.04 0.97 0.10 4pnpA1 VAL 222 HG23 -0.03 0.03 0.00 -0.04 0.95 0.91 4pnpA1 PRO 223 HA -0.33 0.09 0.41 -0.51 4.44 4.09 4pnpA1 PRO 223 HB2 -0.33 0.10 -0.08 -0.04 2.28 1.92 4pnpA1 PRO 223 HB3 -1.24 0.03 0.02 -0.04 2.02 0.79 4pnpA1 PRO 223 HG2 -0.17 0.02 -0.13 -0.04 2.03 1.70 4pnpA1 PRO 223 HG3 -0.29 0.05 -0.08 -0.04 2.03 1.67 4pnpA1 PRO 223 HD2 -0.15 -0.02 -0.57 -0.04 3.68 2.89 4pnpA1 PRO 223 HD3 -0.39 0.13 -0.08 -0.04 3.65 3.27 4pnpA1 GLU 224 H -0.15 0.18 -0.33 -0.55 8.60 7.76 4pnpA1 GLU 224 HA -0.11 0.08 0.37 -0.75 4.29 3.88 4pnpA1 GLU 224 HB2 -0.10 0.12 0.10 -0.04 2.09 2.17 4pnpA1 GLU 224 HB3 -0.09 0.05 -0.01 -0.04 1.99 1.89 4pnpA1 GLU 224 HG2 -0.11 0.09 -0.00 -0.04 2.34 2.28 4pnpA1 GLU 224 HG3 -0.11 -0.11 -0.08 -0.04 2.34 2.01 4pnpA1 VAL 225 H -0.10 0.39 -0.17 -0.55 8.24 7.81 4pnpA1 VAL 225 HA -0.10 0.09 0.30 -0.75 4.13 3.67 4pnpA1 VAL 225 HB 0.00 0.04 0.05 -0.04 2.12 2.17 4pnpA1 VAL 225 HG13 -0.29 0.01 -0.19 -0.04 0.97 0.47 4pnpA1 VAL 225 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 4pnpA1 ILE 226 H -0.08 0.46 -0.17 -0.55 8.25 7.90 4pnpA1 ILE 226 HA 0.00 0.06 0.35 -0.75 4.18 3.84 4pnpA1 ILE 226 HB -0.10 0.04 0.12 -0.04 1.89 1.90 4pnpA1 ILE 226 HG12 0.07 0.02 -0.03 -0.04 1.49 1.51 4pnpA1 ILE 226 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 4pnpA1 ILE 226 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.68 4pnpA1 ILE 226 HD13 -0.08 -0.04 -0.08 -0.04 0.88 0.63 4pnpA1 VAL 227 H -0.08 0.44 -0.21 -0.55 8.24 7.84 4pnpA1 VAL 227 HA -0.05 0.05 0.33 -0.75 4.13 3.70 4pnpA1 VAL 227 HB -0.11 0.05 0.11 -0.04 2.12 2.13 4pnpA1 VAL 227 HG13 -0.19 0.02 -0.18 -0.04 0.97 0.58 4pnpA1 VAL 227 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.77 4pnpA1 ALA 228 H -0.07 0.53 -0.21 -0.55 8.40 8.10 4pnpA1 ALA 228 HA -0.06 0.04 0.30 -0.75 4.34 3.86 4pnpA1 ALA 228 HB3 -0.06 0.01 0.00 -0.04 1.41 1.32 4pnpA1 ARG 229 H -0.04 0.60 -0.09 -0.55 8.46 8.37 4pnpA1 ARG 229 HA -0.03 0.14 0.39 -0.75 4.34 4.09 4pnpA1 ARG 229 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 4pnpA1 ARG 229 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.76 4pnpA1 ARG 229 HG2 -0.11 0.10 0.09 -0.04 1.67 1.71 4pnpA1 ARG 229 HG3 -0.10 -0.18 0.04 -0.04 1.67 1.39 4pnpA1 ARG 229 HD2 -0.05 0.20 0.03 -0.04 3.22 3.36 4pnpA1 ARG 229 HD3 -0.11 0.14 0.15 -0.04 3.22 3.36 4pnpA1 HIS 230 H 0.08 0.41 -0.34 -0.55 8.41 8.01 4pnpA1 HIS 230 HA -0.01 -0.07 0.34 -0.75 4.63 4.14 4pnpA1 HIS 230 HB2 -0.03 -0.02 0.05 -0.04 3.26 3.22 4pnpA1 HIS 230 HB3 -0.06 0.11 0.08 -0.04 3.20 3.28 4pnpA1 HIS 230 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 4pnpA1 HIS 230 HE1 0.10 -0.03 -0.07 -0.04 7.75 7.70 4pnpA1 CYS 231 H -0.01 0.38 -0.29 -0.55 8.50 8.04 4pnpA1 CYS 231 HA -0.09 0.56 0.87 -0.75 4.58 5.17 4pnpA1 CYS 231 HB2 0.09 0.01 0.22 -0.04 2.97 3.25 4pnpA1 CYS 231 HB3 -0.05 -0.15 0.01 -0.04 2.97 2.74 4pnpA1 GLY 232 H -0.04 0.31 -0.49 -0.55 8.43 7.66 4pnpA1 GLY 232 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.73 4pnpA1 GLY 232 HA3 -0.01 0.06 0.48 -0.51 4.01 4.03 4pnpA1 LEU 233 H -0.02 0.47 -0.10 -0.55 8.37 8.17 4pnpA1 LEU 233 HA 0.01 0.23 0.58 -0.75 4.35 4.41 4pnpA1 LEU 233 HB2 -0.02 -0.16 -0.12 -0.04 1.64 1.30 4pnpA1 LEU 233 HB3 -0.00 -0.01 -0.20 -0.04 1.64 1.39 4pnpA1 LEU 233 HG -0.01 0.05 -0.12 -0.04 1.64 1.52 4pnpA1 LEU 233 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.67 4pnpA1 LEU 233 HD23 0.03 -0.01 -0.29 -0.04 0.89 0.58 4pnpA1 ARG 234 H 0.02 0.70 0.44 -0.55 8.46 9.08 4pnpA1 ARG 234 HA 0.02 0.02 0.65 -0.75 4.34 4.28 4pnpA1 ARG 234 HB2 0.03 0.05 0.19 -0.04 1.90 2.14 4pnpA1 ARG 234 HB3 0.06 0.02 0.27 -0.04 1.80 2.11 4pnpA1 ARG 234 HG2 0.13 -0.02 -0.13 -0.04 1.67 1.61 4pnpA1 ARG 234 HG3 0.04 -0.07 0.11 -0.04 1.67 1.71 4pnpA1 ARG 234 HD2 0.06 0.05 0.00 -0.04 3.22 3.29 4pnpA1 ARG 234 HD3 -0.01 -0.10 0.00 -0.04 3.22 3.08 4pnpA1 VAL 235 H 0.03 0.19 0.32 -0.55 8.24 8.23 4pnpA1 VAL 235 HA 0.02 0.36 1.22 -0.75 4.13 4.98 4pnpA1 VAL 235 HB -0.16 0.22 0.15 -0.04 2.12 2.29 4pnpA1 VAL 235 HG13 -0.12 -0.05 -0.14 -0.04 0.97 0.62 4pnpA1 VAL 235 HG23 -0.07 0.06 -0.26 -0.04 0.95 0.63 4pnpA1 PHE 236 H -0.11 0.67 0.44 -0.55 8.34 8.79 4pnpA1 PHE 236 HA 0.19 0.06 0.49 -0.75 4.62 4.61 4pnpA1 PHE 236 HB2 0.07 -0.01 0.14 -0.04 3.15 3.31 4pnpA1 PHE 236 HB3 0.05 0.07 0.02 -0.04 3.06 3.16 4pnpA1 PHE 236 HD2 0.01 -0.03 -0.23 -0.04 7.28 7.00 4pnpA1 PHE 236 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.19 4pnpA1 PHE 236 HZ -0.04 0.08 -0.14 -0.04 7.32 7.17 4pnpA1 GLY 237 H 0.23 0.32 0.27 -0.55 8.43 8.70 4pnpA1 GLY 237 HA2 -0.32 0.10 0.44 -0.51 4.01 3.72 4pnpA1 GLY 237 HA3 -0.18 0.07 0.63 -0.51 4.01 4.01 4pnpA1 PHE 238 H -0.59 0.53 0.40 -0.55 8.34 8.13 4pnpA1 PHE 238 HA -0.06 0.08 0.79 -0.75 4.62 4.68 4pnpA1 PHE 238 HB2 -0.03 0.04 -0.18 -0.04 3.15 2.94 4pnpA1 PHE 238 HB3 -0.00 0.04 -0.19 -0.04 3.06 2.86 4pnpA1 PHE 238 HD2 0.01 -0.00 -0.37 -0.04 7.28 6.87 4pnpA1 PHE 238 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.20 4pnpA1 PHE 238 HZ 0.02 0.07 -0.07 -0.04 7.32 7.30 4pnpA1 SER 239 H 0.13 0.70 0.24 -0.55 8.46 8.99 4pnpA1 SER 239 HA 0.07 0.19 0.88 -0.75 4.49 4.87 4pnpA1 SER 239 HB2 0.11 -0.00 -0.07 -0.04 3.95 3.95 4pnpA1 SER 239 HB3 0.16 -0.01 -0.27 -0.04 3.93 3.76 4pnpA1 LEU 240 H 0.12 0.68 0.35 -0.55 8.37 8.97 4pnpA1 LEU 240 HA 0.07 0.24 0.78 -0.75 4.35 4.69 4pnpA1 LEU 240 HB2 0.14 0.04 0.03 -0.04 1.64 1.81 4pnpA1 LEU 240 HB3 0.10 -0.05 0.21 -0.04 1.64 1.86 4pnpA1 LEU 240 HG 0.06 -0.11 -0.39 -0.04 1.64 1.16 4pnpA1 LEU 240 HD13 0.05 0.05 -0.10 -0.04 0.93 0.89 4pnpA1 LEU 240 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 4pnpA1 ILE 241 H -0.01 0.73 0.12 -0.55 8.25 8.54 4pnpA1 ILE 241 HA 0.08 0.18 0.59 -0.75 4.18 4.28 4pnpA1 ILE 241 HB -0.01 -0.01 0.24 -0.04 1.89 2.07 4pnpA1 ILE 241 HG12 -0.16 0.10 -0.19 -0.04 1.49 1.19 4pnpA1 ILE 241 HG13 -0.18 -0.01 -0.10 -0.04 1.21 0.88 4pnpA1 ILE 241 HG23 0.12 -0.04 -0.20 -0.04 0.93 0.77 4pnpA1 ILE 241 HD13 0.11 -0.03 -0.31 -0.04 0.88 0.61 4pnpA1 THR 242 H 0.07 0.42 0.38 -0.55 8.28 8.61 4pnpA1 THR 242 HA 0.03 0.15 0.75 -0.75 4.39 4.57 4pnpA1 THR 242 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 4pnpA1 THR 242 HG23 0.05 0.03 -0.01 -0.04 1.22 1.25 4pnpA1 ASN 243 H 0.04 0.26 0.03 -0.55 8.53 8.32 4pnpA1 ASN 243 HA 0.00 0.13 0.48 -0.75 4.76 4.61 4pnpA1 ASN 243 HB2 -0.06 0.06 -0.06 -0.04 2.88 2.79 4pnpA1 ASN 243 HB3 -0.05 0.16 -0.19 -0.04 2.79 2.67 4pnpA1 ASN 243 HD21 -0.06 -0.04 -0.15 -0.04 7.03 6.74 4pnpA1 ASN 243 HD22 -0.09 0.09 -0.32 -0.04 7.74 7.37 4pnpA1 LYS 244 H -0.00 0.22 0.09 -0.55 8.42 8.17 4pnpA1 LYS 244 HA 0.04 0.14 0.72 -0.75 4.32 4.46 4pnpA1 LYS 244 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 4pnpA1 LYS 244 HB3 0.01 0.02 0.00 -0.04 1.79 1.77 4pnpA1 LYS 244 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 4pnpA1 LYS 244 HG3 0.02 0.10 -0.04 -0.04 1.46 1.50 4pnpA1 LYS 244 HD2 0.06 -0.24 -0.24 -0.04 1.69 1.23 4pnpA1 LYS 244 HD3 0.07 0.42 -0.05 -0.04 1.68 2.07 4pnpA1 LYS 244 HE2 0.07 -0.07 0.05 -0.04 2.99 3.01 4pnpA1 LYS 244 HE3 0.17 -0.15 -0.29 -0.04 2.99 2.68 4pnpA1 VAL 245 H 0.01 0.48 0.12 -0.55 8.24 8.31 4pnpA1 VAL 245 HA -0.02 -0.05 0.41 -0.75 4.13 3.72 4pnpA1 VAL 245 HB 0.00 0.12 -0.08 -0.04 2.12 2.12 4pnpA1 VAL 245 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 4pnpA1 VAL 245 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 4pnpA1 ILE 246 H -0.02 0.04 0.07 -0.55 8.25 7.79 4pnpA1 ILE 246 HA -0.01 0.09 0.38 -0.75 4.18 3.89 4pnpA1 ILE 246 HB -0.00 -0.07 0.08 -0.04 1.89 1.85 4pnpA1 ILE 246 HG12 -0.03 -0.13 0.03 -0.04 1.49 1.32 4pnpA1 ILE 246 HG13 -0.02 0.13 -0.17 -0.04 1.21 1.11 4pnpA1 ILE 246 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 4pnpA1 ILE 246 HD13 -0.02 0.05 -0.14 -0.04 0.88 0.73 4pnpA1 MET 247 H -0.01 0.19 0.22 -0.55 8.47 8.33 4pnpA1 MET 247 HA -0.00 0.14 0.74 -0.75 4.52 4.64 4pnpA1 MET 247 HB2 -0.01 0.16 0.06 -0.04 2.15 2.32 4pnpA1 MET 247 HB3 -0.01 -0.01 0.00 -0.04 2.03 1.98 4pnpA1 MET 247 HG2 -0.02 0.05 0.02 -0.04 2.63 2.64 4pnpA1 MET 247 HG3 -0.01 -0.06 0.11 -0.04 2.56 2.56 4pnpA1 MET 247 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 4pnpA1 ASP 248 H -0.00 0.13 -0.07 -0.55 8.40 7.91 4pnpA1 ASP 248 HA -0.00 0.17 0.86 -0.75 4.63 4.91 4pnpA1 ASP 248 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.66 4pnpA1 ASP 248 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 4pnpA1 THR 249 H 0.00 0.17 0.08 -0.55 8.28 7.99 4pnpA1 THR 249 HA 0.00 -0.07 0.39 -0.75 4.39 3.96 4pnpA1 THR 249 HB 0.00 0.07 0.11 -0.04 4.32 4.46 4pnpA1 THR 249 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 4pnpA1 GLU 250 H 0.00 0.09 0.20 -0.55 8.60 8.35 4pnpA1 GLU 250 HA 0.00 0.01 0.32 -0.75 4.29 3.87 4pnpA1 GLU 250 HB2 0.00 -0.02 -0.40 -0.04 2.09 1.62 4pnpA1 GLU 250 HB3 0.00 0.06 0.22 -0.04 1.99 2.23 4pnpA1 GLU 250 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 4pnpA1 GLU 250 HG3 0.00 -0.01 0.12 -0.04 2.34 2.41 4pnpA1 SER 251 H -0.00 0.34 -0.22 -0.55 8.46 8.03 4pnpA1 SER 251 HA -0.00 0.11 0.47 -0.75 4.49 4.31 4pnpA1 SER 251 HB2 -0.00 -0.06 0.17 -0.04 3.95 4.01 4pnpA1 SER 251 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 4pnpA1 GLN 252 H -0.00 0.49 0.20 -0.55 8.47 8.62 4pnpA1 GLN 252 HA -0.00 -0.03 0.31 -0.75 4.36 3.88 4pnpA1 GLN 252 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 4pnpA1 GLN 252 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.13 4pnpA1 GLN 252 HG2 -0.00 0.06 0.15 -0.04 2.40 2.56 4pnpA1 GLN 252 HG3 -0.00 -0.00 0.06 -0.04 2.39 2.41 4pnpA1 GLN 252 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.94 4pnpA1 GLN 252 HE22 -0.00 0.09 0.11 -0.04 7.69 7.84 4pnpA1 GLY 253 H -0.01 0.12 -0.05 -0.55 8.43 7.95 4pnpA1 GLY 253 HA2 -0.01 0.01 0.40 -0.51 4.01 3.90 4pnpA1 GLY 253 HA3 -0.02 0.15 0.47 -0.51 4.01 4.10 4pnpA1 LYS 254 H -0.03 0.31 0.15 -0.55 8.42 8.30 4pnpA1 LYS 254 HA -0.04 0.01 0.49 -0.75 4.32 4.03 4pnpA1 LYS 254 HB2 -0.00 0.08 0.05 -0.04 1.87 1.95 4pnpA1 LYS 254 HB3 -0.00 0.07 0.16 -0.04 1.79 1.99 4pnpA1 LYS 254 HG2 0.00 0.02 -0.08 -0.04 1.46 1.37 4pnpA1 LYS 254 HG3 -0.01 -0.11 -0.40 -0.04 1.46 0.90 4pnpA1 LYS 254 HD2 -0.02 -0.04 0.08 -0.04 1.69 1.66 4pnpA1 LYS 254 HD3 0.00 0.05 -0.07 -0.04 1.68 1.62 4pnpA1 LYS 254 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 4pnpA1 LYS 254 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 4pnpA1 ALA 255 H -0.14 0.10 0.12 -0.55 8.40 7.94 4pnpA1 ALA 255 HA -0.25 0.10 0.54 -0.75 4.34 3.97 4pnpA1 ALA 255 HB3 -0.73 -0.00 0.05 -0.04 1.41 0.68 4pnpA1 ASN 256 H -0.31 0.24 0.20 -0.55 8.53 8.12 4pnpA1 ASN 256 HA 0.11 0.16 0.59 -0.75 4.76 4.86 4pnpA1 ASN 256 HB2 0.05 -0.05 0.14 -0.04 2.88 2.98 4pnpA1 ASN 256 HB3 -0.00 0.26 -0.09 -0.04 2.79 2.92 4pnpA1 ASN 256 HD21 -0.04 0.05 0.06 -0.04 7.03 7.06 4pnpA1 ASN 256 HD22 -0.07 0.25 -0.07 -0.04 7.74 7.81 4pnpA1 HIS 257 H 0.33 0.28 0.15 -0.55 8.41 8.63 4pnpA1 HIS 257 HA 0.18 0.07 0.43 -0.75 4.63 4.56 4pnpA1 HIS 257 HB2 0.15 0.06 0.15 -0.04 3.26 3.58 4pnpA1 HIS 257 HB3 0.09 0.05 0.07 -0.04 3.20 3.36 4pnpA1 HIS 257 HD2 0.07 0.02 -0.03 -0.04 6.97 6.98 4pnpA1 HIS 257 HE1 0.18 -0.05 0.03 -0.04 7.75 7.86 4pnpA1 GLU 258 H 0.09 0.08 -0.28 -0.55 8.60 7.93 4pnpA1 GLU 258 HA -0.02 0.12 0.46 -0.75 4.29 4.10 4pnpA1 GLU 258 HB2 0.02 -0.04 0.09 -0.04 2.09 2.13 4pnpA1 GLU 258 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 4pnpA1 GLU 258 HG2 0.04 0.08 0.03 -0.04 2.34 2.44 4pnpA1 GLU 258 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 4pnpA1 GLU 259 H -0.02 0.13 -0.08 -0.55 8.60 8.09 4pnpA1 GLU 259 HA -0.02 0.08 0.37 -0.75 4.29 3.97 4pnpA1 GLU 259 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 4pnpA1 GLU 259 HB3 -0.03 -0.01 0.14 -0.04 1.99 2.05 4pnpA1 GLU 259 HG2 -0.08 0.08 0.22 -0.04 2.34 2.52 4pnpA1 GLU 259 HG3 -0.06 0.08 -0.17 -0.04 2.34 2.14 4pnpA1 VAL 260 H -0.04 0.22 -0.39 -0.55 8.24 7.47 4pnpA1 VAL 260 HA -0.01 0.06 0.37 -0.75 4.13 3.81 4pnpA1 VAL 260 HB -0.09 0.15 0.19 -0.04 2.12 2.33 4pnpA1 VAL 260 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 4pnpA1 VAL 260 HG23 0.08 0.03 -0.06 -0.04 0.95 0.96 4pnpA1 LEU 261 H -0.18 0.57 -0.02 -0.55 8.37 8.19 4pnpA1 LEU 261 HA -0.08 -0.02 0.32 -0.75 4.35 3.81 4pnpA1 LEU 261 HB2 -0.10 0.08 0.18 -0.04 1.64 1.76 4pnpA1 LEU 261 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.54 4pnpA1 LEU 261 HG -0.67 0.19 0.14 -0.04 1.64 1.26 4pnpA1 LEU 261 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 4pnpA1 LEU 261 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 4pnpA1 GLU 262 H -0.04 0.69 -0.05 -0.55 8.60 8.65 4pnpA1 GLU 262 HA -0.01 0.01 0.42 -0.75 4.29 3.95 4pnpA1 GLU 262 HB2 -0.02 0.03 0.14 -0.04 2.09 2.21 4pnpA1 GLU 262 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 4pnpA1 GLU 262 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 4pnpA1 GLU 262 HG3 -0.02 0.14 0.08 -0.04 2.34 2.50 4pnpA1 ALA 263 H -0.02 0.55 -0.25 -0.55 8.40 8.14 4pnpA1 ALA 263 HA 0.00 -0.01 0.48 -0.75 4.34 4.06 4pnpA1 ALA 263 HB3 0.01 0.04 0.20 -0.04 1.41 1.61 4pnpA1 GLY 264 H -0.00 0.40 -0.15 -0.55 8.43 8.13 4pnpA1 GLY 264 HA2 0.03 -0.03 0.29 -0.51 4.01 3.78 4pnpA1 GLY 264 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 4pnpA1 LYS 265 H 0.00 0.32 -0.55 -0.55 8.42 7.63 4pnpA1 LYS 265 HA 0.01 0.06 0.61 -0.75 4.32 4.24 4pnpA1 LYS 265 HB2 0.00 0.23 0.19 -0.04 1.87 2.25 4pnpA1 LYS 265 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 4pnpA1 LYS 265 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 4pnpA1 LYS 265 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 4pnpA1 LYS 265 HD2 0.00 -0.03 -0.28 -0.04 1.69 1.34 4pnpA1 LYS 265 HD3 -0.01 0.34 0.06 -0.04 1.68 2.03 4pnpA1 LYS 265 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 4pnpA1 LYS 265 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 4pnpA1 GLN 266 H 0.01 0.33 0.06 -0.55 8.47 8.32 4pnpA1 GLN 266 HA 0.01 0.06 0.48 -0.75 4.36 4.15 4pnpA1 GLN 266 HB2 0.00 0.00 0.17 -0.04 2.15 2.28 4pnpA1 GLN 266 HB3 0.01 0.06 0.17 -0.04 2.02 2.22 4pnpA1 GLN 266 HG2 0.01 0.01 -0.08 -0.04 2.40 2.29 4pnpA1 GLN 266 HG3 0.00 -0.02 0.09 -0.04 2.39 2.42 4pnpA1 GLN 266 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 4pnpA1 GLN 266 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 4pnpA1 ALA 267 H 0.02 0.49 -0.12 -0.55 8.40 8.24 4pnpA1 ALA 267 HA 0.03 0.11 0.65 -0.75 4.34 4.37 4pnpA1 ALA 267 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 4pnpA1 ALA 268 H 0.02 0.27 -0.74 -0.55 8.40 7.41 4pnpA1 ALA 268 HA 0.05 0.04 0.41 -0.75 4.34 4.08 4pnpA1 ALA 268 HB3 0.02 0.06 0.19 -0.04 1.41 1.64 4pnpA1 GLN 269 H 0.02 0.27 -0.03 -0.55 8.47 8.19 4pnpA1 GLN 269 HA 0.02 0.03 0.30 -0.75 4.36 3.96 4pnpA1 GLN 269 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 4pnpA1 GLN 269 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 4pnpA1 GLN 269 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 4pnpA1 GLN 269 HG3 0.01 0.03 0.10 -0.04 2.39 2.49 4pnpA1 GLN 269 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 4pnpA1 GLN 269 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 4pnpA1 LYS 270 H 0.02 0.11 -0.53 -0.55 8.42 7.47 4pnpA1 LYS 270 HA -0.02 0.06 0.31 -0.75 4.32 3.91 4pnpA1 LYS 270 HB2 0.03 -0.00 0.10 -0.04 1.87 1.95 4pnpA1 LYS 270 HB3 0.07 0.02 0.05 -0.04 1.79 1.89 4pnpA1 LYS 270 HG2 -0.06 -0.01 0.04 -0.04 1.46 1.38 4pnpA1 LYS 270 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 4pnpA1 LYS 270 HD2 0.17 0.03 -0.01 -0.04 1.69 1.84 4pnpA1 LYS 270 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.51 4pnpA1 LYS 270 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.83 4pnpA1 LYS 270 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 4pnpA1 LEU 271 H 0.09 0.58 0.06 -0.55 8.37 8.55 4pnpA1 LEU 271 HA 0.21 0.02 0.44 -0.75 4.35 4.26 4pnpA1 LEU 271 HB2 0.27 -0.06 0.02 -0.04 1.64 1.83 4pnpA1 LEU 271 HB3 0.05 -0.03 0.05 -0.04 1.64 1.67 4pnpA1 LEU 271 HG 0.11 0.46 0.15 -0.04 1.64 2.32 4pnpA1 LEU 271 HD13 0.14 0.02 -0.04 -0.04 0.93 1.00 4pnpA1 LEU 271 HD23 0.24 -0.04 -0.07 -0.04 0.89 0.98 4pnpA1 GLU 272 H 0.09 0.58 -0.41 -0.55 8.60 8.32 4pnpA1 GLU 272 HA 0.10 -0.02 0.39 -0.75 4.29 4.00 4pnpA1 GLU 272 HB2 0.05 0.23 0.01 -0.04 2.09 2.34 4pnpA1 GLU 272 HB3 0.04 0.00 -0.09 -0.04 1.99 1.91 4pnpA1 GLU 272 HG2 0.03 -0.01 -0.27 -0.04 2.34 2.05 4pnpA1 GLU 272 HG3 0.04 -0.02 -0.09 -0.04 2.34 2.23 4pnpA1 GLN 273 H 0.07 0.66 -0.01 -0.55 8.47 8.64 4pnpA1 GLN 273 HA 0.05 0.00 0.39 -0.75 4.36 4.06 4pnpA1 GLN 273 HB2 0.03 0.13 0.18 -0.04 2.15 2.44 4pnpA1 GLN 273 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 4pnpA1 GLN 273 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 4pnpA1 GLN 273 HG3 0.02 0.24 0.16 -0.04 2.39 2.77 4pnpA1 GLN 273 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 4pnpA1 GLN 273 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.57 4pnpA1 PHE 274 H 0.23 0.48 -0.13 -0.55 8.34 8.36 4pnpA1 PHE 274 HA 0.05 0.03 0.30 -0.75 4.62 4.25 4pnpA1 PHE 274 HB2 0.10 0.10 0.07 -0.04 3.15 3.39 4pnpA1 PHE 274 HB3 0.01 0.05 0.10 -0.04 3.06 3.18 4pnpA1 PHE 274 HD2 -0.16 -0.02 -0.05 -0.04 7.28 7.01 4pnpA1 PHE 274 HE2 -0.11 -0.01 -0.06 -0.04 7.38 7.15 4pnpA1 PHE 274 HZ -0.05 0.02 -0.06 -0.04 7.32 7.19 4pnpA1 VAL 275 H 0.17 0.63 -0.20 -0.55 8.24 8.29 4pnpA1 VAL 275 HA -0.01 -0.01 0.31 -0.75 4.13 3.66 4pnpA1 VAL 275 HB 0.10 0.09 0.08 -0.04 2.12 2.36 4pnpA1 VAL 275 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.75 4pnpA1 VAL 275 HG23 0.31 0.04 -0.01 -0.04 0.95 1.25 4pnpA1 SER 276 H 0.07 0.50 -0.21 -0.55 8.46 8.27 4pnpA1 SER 276 HA 0.03 0.00 0.30 -0.75 4.49 4.07 4pnpA1 SER 276 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 4pnpA1 SER 276 HB3 0.05 0.12 0.15 -0.04 3.93 4.20 4pnpA1 LEU 277 H 0.07 0.58 -0.17 -0.55 8.37 8.31 4pnpA1 LEU 277 HA 0.04 0.01 0.38 -0.75 4.35 4.03 4pnpA1 LEU 277 HB2 0.14 0.12 0.09 -0.04 1.64 1.95 4pnpA1 LEU 277 HB3 0.08 -0.06 0.01 -0.04 1.64 1.62 4pnpA1 LEU 277 HG 0.07 0.26 0.05 -0.04 1.64 1.99 4pnpA1 LEU 277 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.84 4pnpA1 LEU 277 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 4pnpA1 LEU 278 H -0.00 0.50 -0.19 -0.55 8.37 8.13 4pnpA1 LEU 278 HA -0.02 -0.03 0.33 -0.75 4.35 3.88 4pnpA1 LEU 278 HB2 0.01 0.15 0.08 -0.04 1.64 1.83 4pnpA1 LEU 278 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.56 4pnpA1 LEU 278 HG -0.43 0.25 0.00 -0.04 1.64 1.43 4pnpA1 LEU 278 HD13 -0.40 -0.04 -0.14 -0.04 0.93 0.31 4pnpA1 LEU 278 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 4pnpA1 MET 279 H 0.03 0.40 -0.56 -0.55 8.47 7.80 4pnpA1 MET 279 HA 0.05 -0.04 0.31 -0.75 4.52 4.08 4pnpA1 MET 279 HB2 0.02 0.17 0.13 -0.04 2.15 2.44 4pnpA1 MET 279 HB3 0.02 -0.01 0.03 -0.04 2.03 2.03 4pnpA1 MET 279 HG2 0.03 0.11 0.06 -0.04 2.63 2.79 4pnpA1 MET 279 HG3 0.02 0.02 -0.03 -0.04 2.56 2.53 4pnpA1 MET 279 HE3 0.02 0.01 -0.06 -0.04 2.10 2.02 4pnpA1 ALA 280 H 0.02 0.33 -0.21 -0.55 8.40 7.99 4pnpA1 ALA 280 HA 0.01 0.08 0.37 -0.75 4.34 4.04 4pnpA1 ALA 280 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 4pnpA1 SER 281 H 0.00 0.22 -0.35 -0.55 8.46 7.79 4pnpA1 SER 281 HA -0.01 0.04 0.49 -0.75 4.49 4.26 4pnpA1 SER 281 HB2 -0.06 0.10 0.03 -0.04 3.95 3.98 4pnpA1 SER 281 HB3 -0.06 -0.13 0.00 -0.04 3.93 3.70 4pnpA1 ILE 282 H -0.00 0.36 -0.21 -0.55 8.25 7.85 4pnpA1 ILE 282 HA -0.05 -0.10 0.45 -0.75 4.18 3.73 4pnpA1 ILE 282 HB 0.04 0.17 0.14 -0.04 1.89 2.20 4pnpA1 ILE 282 HG12 0.12 -0.13 -0.05 -0.04 1.49 1.39 4pnpA1 ILE 282 HG13 0.07 0.30 0.00 -0.04 1.21 1.55 4pnpA1 ILE 282 HG23 0.07 0.01 -0.05 -0.04 0.93 0.92 4pnpA1 ILE 282 HD13 0.22 -0.04 -0.11 -0.04 0.88 0.91 4pnpA1 PRO 283 HA -0.00 0.14 0.54 -0.51 4.44 4.61 4pnpA1 PRO 283 HB2 0.00 -0.05 0.03 -0.04 2.28 2.22 4pnpA1 PRO 283 HB3 -0.01 0.00 0.12 -0.04 2.02 2.10 4pnpA1 PRO 283 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 4pnpA1 PRO 283 HG3 -0.01 -0.07 0.07 -0.04 2.03 1.98 4pnpA1 PRO 283 HD2 -0.03 -0.02 0.23 -0.04 3.68 3.82 4pnpA1 PRO 283 HD3 -0.05 0.23 0.24 -0.04 3.65 4.04 4pnpA1 VAL 284 H 0.00 0.00 0.07 -0.55 8.24 7.76 4pnpA1 VAL 284 HA 0.01 -0.00 0.20 -0.75 4.13 3.58 4pnpA1 VAL 284 HB 0.01 0.24 0.40 -0.04 2.12 2.74 4pnpA1 VAL 284 HG13 0.01 -0.01 0.07 -0.04 0.97 1.01 4pnpA1 VAL 284 HG23 0.01 -0.02 -0.24 -0.04 0.95 0.67