============================================================================= 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. HIS 2 0.900 11.539 -4.166 39.339 -99.200 -91.000 TYR 9 0.840 28.516 -13.499 30.018 -99.200 -91.000 TYR 11 0.840 31.074 -5.045 31.224 -99.200 -91.000 HIS 17 0.900 32.273 -16.348 18.347 -99.200 -91.000 HIS 26 0.900 22.839 -4.976 24.778 -99.200 -91.000 HIS 27 0.900 25.917 -5.304 33.122 -99.200 -91.000 HIS 31 0.900 19.676 -5.042 32.305 -99.200 -91.000 TYR 34 0.840 16.237 -0.270 28.114 -99.200 -91.000 TYR 45 0.840 0.256 1.876 37.087 -99.200 -91.000 PHE 66 1.000 12.064 2.225 25.591 -99.200 -91.000 HIS 71 0.900 15.219 -5.591 35.449 -99.200 -91.000 HIS 74 0.900 18.371 -5.185 27.140 -99.200 -91.000 PHE 77 1.000 21.202 -10.758 24.251 -99.200 -91.000 TRP 78 1.040 22.451 -8.854 30.861 -99.200 -91.000 TRP6 78 1.020 23.129 -7.963 28.782 -99.200 -91.000 PHE 101 1.000 10.988 -24.290 15.978 -99.200 -91.000 PHE 104 1.000 20.890 -25.847 16.972 -99.200 -91.000 PHE 107 1.000 15.999 -22.711 17.342 -99.200 -91.000 TRP 123 1.040 14.713 -7.459 22.624 -99.200 -91.000 TRP6 123 1.020 16.465 -8.531 23.792 -99.200 -91.000 TRP 125 1.040 11.978 -12.499 22.723 -99.200 -91.000 TRP6 125 1.020 13.270 -12.945 24.658 -99.200 -91.000 PHE 128 1.000 6.264 -25.183 26.287 -99.200 -91.000 HIS 134 0.900 3.252 -25.538 19.453 -99.200 -91.000 TRP 161 1.040 16.128 -2.613 20.795 -99.200 -91.000 TRP6 161 1.020 15.748 -0.369 21.437 -99.200 -91.000 HIS 163 0.900 20.756 -1.407 22.239 -99.200 -91.000 TYR 165 0.840 22.715 -5.212 14.661 -99.200 -91.000 PHE 166 1.000 25.962 0.822 12.767 -99.200 -91.000 TYR 169 0.840 29.086 -9.129 14.095 -99.200 -91.000 TYR 176 0.840 23.666 -9.563 17.006 -99.200 -91.000 TRP 181 1.040 22.732 -18.939 15.306 -99.200 -91.000 TRP6 181 1.020 20.801 -19.528 16.540 -99.200 -91.000 TRP 186 1.040 22.650 -24.033 22.394 -99.200 -91.000 TRP6 186 1.020 20.602 -23.179 21.580 -99.200 -91.000 TYR 193 0.840 11.599 -28.004 26.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm9B1 LYS 1 HA -0.10 -0.12 0.23 -0.75 4.32 3.57 1pm9B1 HIS 2 H -0.01 0.02 0.09 -0.55 8.41 7.97 1pm9B1 HIS 2 HA 0.02 0.11 0.57 -0.75 4.63 4.57 1pm9B1 HIS 2 HB2 -0.15 -0.02 0.06 -0.04 3.26 3.11 1pm9B1 HIS 2 HB3 -0.27 0.03 0.07 -0.04 3.20 2.98 1pm9B1 HIS 2 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.88 1pm9B1 HIS 2 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 1pm9B1 SER 3 H 0.08 0.23 0.19 -0.55 8.46 8.42 1pm9B1 SER 3 HA -0.04 0.13 0.72 -0.75 4.49 4.55 1pm9B1 SER 3 HB2 0.00 0.00 -0.04 -0.04 3.95 3.87 1pm9B1 SER 3 HB3 -0.00 0.08 -0.15 -0.04 3.93 3.82 1pm9B1 LEU 4 H -0.06 0.13 0.08 -0.55 8.37 7.97 1pm9B1 LEU 4 HA -0.16 0.13 0.54 -0.75 4.35 4.11 1pm9B1 LEU 4 HB2 -0.20 -0.04 0.06 -0.04 1.64 1.42 1pm9B1 LEU 4 HB3 -0.11 -0.05 0.15 -0.04 1.64 1.60 1pm9B1 LEU 4 HG -0.14 0.22 -0.28 -0.04 1.64 1.40 1pm9B1 LEU 4 HD13 -0.58 -0.01 -0.13 -0.04 0.93 0.17 1pm9B1 LEU 4 HD23 -0.39 -0.04 -0.07 -0.04 0.89 0.35 1pm9B1 PRO 5 HA 0.09 0.00 0.42 -0.51 4.44 4.45 1pm9B1 PRO 5 HB2 0.20 0.16 0.03 -0.04 2.28 2.62 1pm9B1 PRO 5 HB3 0.18 -0.00 0.11 -0.04 2.02 2.27 1pm9B1 PRO 5 HG2 0.55 -0.00 0.01 -0.04 2.03 2.54 1pm9B1 PRO 5 HG3 0.43 0.02 0.10 -0.04 2.03 2.53 1pm9B1 PRO 5 HD2 0.04 -0.01 0.25 -0.04 3.68 3.92 1pm9B1 PRO 5 HD3 0.30 0.29 0.30 -0.04 3.65 4.51 1pm9B1 ASP 6 H 0.03 0.06 0.15 -0.55 8.40 8.09 1pm9B1 ASP 6 HA -0.03 0.05 0.57 -0.75 4.63 4.47 1pm9B1 ASP 6 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.65 1pm9B1 ASP 6 HB3 -0.14 0.11 0.06 -0.04 2.70 2.68 1pm9B1 LEU 7 H -0.55 0.04 0.15 -0.55 8.37 7.46 1pm9B1 LEU 7 HA -0.53 0.16 0.52 -0.75 4.35 3.74 1pm9B1 LEU 7 HB2 -0.72 0.01 0.14 -0.04 1.64 1.03 1pm9B1 LEU 7 HB3 -1.06 0.04 0.09 -0.04 1.64 0.67 1pm9B1 LEU 7 HG -1.62 -0.04 0.04 -0.04 1.64 -0.02 1pm9B1 LEU 7 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.39 1pm9B1 LEU 7 HD23 -1.55 0.02 -0.01 -0.04 0.89 -0.69 1pm9B1 PRO 8 HA -0.18 0.13 0.63 -0.51 4.44 4.52 1pm9B1 PRO 8 HB2 0.00 -0.02 0.20 -0.04 2.28 2.42 1pm9B1 PRO 8 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1pm9B1 PRO 8 HG2 -0.09 0.05 0.01 -0.04 2.03 1.97 1pm9B1 PRO 8 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 1pm9B1 PRO 8 HD2 -0.73 0.10 0.15 -0.04 3.68 3.15 1pm9B1 PRO 8 HD3 -0.17 0.17 0.09 -0.04 3.65 3.70 1pm9B1 TYR 9 H -0.69 0.21 -0.59 -0.55 8.29 6.67 1pm9B1 TYR 9 HA -0.08 0.06 0.46 -0.75 4.56 4.24 1pm9B1 TYR 9 HB2 -0.05 -0.08 0.08 -0.04 3.06 2.96 1pm9B1 TYR 9 HB3 -0.04 0.13 0.06 -0.04 2.98 3.08 1pm9B1 TYR 9 HD2 -0.06 0.14 -0.27 -0.04 7.15 6.93 1pm9B1 TYR 9 HE2 -0.04 0.18 -0.04 -0.04 6.85 6.92 1pm9B1 ASP 10 H 0.05 0.12 0.13 -0.55 8.40 8.15 1pm9B1 ASP 10 HA -0.21 0.14 0.47 -0.75 4.63 4.27 1pm9B1 ASP 10 HB2 0.01 -0.02 0.06 -0.04 2.71 2.73 1pm9B1 ASP 10 HB3 -0.03 -0.09 0.13 -0.04 2.70 2.67 1pm9B1 TYR 11 H -0.16 0.16 0.18 -0.55 8.29 7.92 1pm9B1 TYR 11 HA -0.01 0.17 0.38 -0.75 4.56 4.35 1pm9B1 TYR 11 HB2 -0.01 -0.03 0.14 -0.04 3.06 3.12 1pm9B1 TYR 11 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 1pm9B1 TYR 11 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.02 1pm9B1 TYR 11 HE2 -0.11 0.04 0.03 -0.04 6.85 6.76 1pm9B1 GLY 12 H 0.10 0.07 -0.24 -0.55 8.43 7.81 1pm9B1 GLY 12 HA2 0.08 0.14 0.78 -0.51 4.01 4.50 1pm9B1 GLY 12 HA3 0.06 0.03 0.33 -0.51 4.01 3.91 1pm9B1 ALA 13 H 0.08 0.46 -0.43 -0.55 8.40 7.96 1pm9B1 ALA 13 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1pm9B1 ALA 13 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1pm9B1 LEU 14 H 0.00 0.09 -0.41 -0.55 8.37 7.50 1pm9B1 LEU 14 HA -0.03 0.27 0.74 -0.75 4.35 4.56 1pm9B1 LEU 14 HB2 0.04 0.10 -0.02 -0.04 1.64 1.73 1pm9B1 LEU 14 HB3 0.02 -0.02 0.08 -0.04 1.64 1.68 1pm9B1 LEU 14 HG -0.21 -0.05 -0.15 -0.04 1.64 1.19 1pm9B1 LEU 14 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 1pm9B1 LEU 14 HD23 -0.52 0.04 -0.34 -0.04 0.89 0.04 1pm9B1 GLU 15 H 0.01 0.27 -0.33 -0.55 8.60 8.01 1pm9B1 GLU 15 HA -0.01 -0.06 0.29 -0.75 4.29 3.76 1pm9B1 GLU 15 HB2 -0.01 0.14 0.08 -0.04 2.09 2.26 1pm9B1 GLU 15 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.95 1pm9B1 GLU 15 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1pm9B1 GLU 15 HG3 0.03 0.04 0.14 -0.04 2.34 2.51 1pm9B1 PRO 16 HA -0.07 -0.06 0.24 -0.51 4.44 4.04 1pm9B1 PRO 16 HB2 -0.11 0.03 0.09 -0.04 2.28 2.25 1pm9B1 PRO 16 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 1pm9B1 PRO 16 HG2 -0.49 0.07 -0.10 -0.04 2.03 1.47 1pm9B1 PRO 16 HG3 -0.17 0.02 0.04 -0.04 2.03 1.88 1pm9B1 PRO 16 HD2 -0.47 0.17 0.25 -0.04 3.68 3.59 1pm9B1 PRO 16 HD3 -0.14 0.08 0.16 -0.04 3.65 3.71 1pm9B1 HIS 17 H -0.22 0.39 -0.06 -0.55 8.41 7.97 1pm9B1 HIS 17 HA 0.16 0.05 0.49 -0.75 4.63 4.58 1pm9B1 HIS 17 HB2 0.06 0.15 0.05 -0.04 3.26 3.48 1pm9B1 HIS 17 HB3 0.09 0.01 -0.10 -0.04 3.20 3.16 1pm9B1 HIS 17 HD2 0.03 0.13 -0.15 -0.04 6.97 6.93 1pm9B1 HIS 17 HE1 0.06 -0.05 -0.00 -0.04 7.75 7.72 1pm9B1 ILE 18 H 0.15 0.50 -0.18 -0.55 8.25 8.16 1pm9B1 ILE 18 HA 0.26 0.14 0.76 -0.75 4.18 4.59 1pm9B1 ILE 18 HB 0.16 -0.03 0.03 -0.04 1.89 2.01 1pm9B1 ILE 18 HG12 0.41 0.08 -0.02 -0.04 1.49 1.91 1pm9B1 ILE 18 HG13 0.24 -0.04 -0.42 -0.04 1.21 0.95 1pm9B1 ILE 18 HG23 0.25 0.02 -0.10 -0.04 0.93 1.06 1pm9B1 ILE 18 HD13 0.25 -0.00 -0.04 -0.04 0.88 1.05 1pm9B1 ASN 19 H 0.06 0.15 -0.02 -0.55 8.53 8.17 1pm9B1 ASN 19 HA 0.03 0.13 0.35 -0.75 4.76 4.52 1pm9B1 ASN 19 HB2 -0.00 -0.06 0.13 -0.04 2.88 2.90 1pm9B1 ASN 19 HB3 -0.03 0.17 0.05 -0.04 2.79 2.94 1pm9B1 ASN 19 HD21 -0.04 -0.03 -0.14 -0.04 7.03 6.79 1pm9B1 ASN 19 HD22 -0.08 0.15 -0.03 -0.04 7.74 7.74 1pm9B1 ALA 20 H 0.03 0.16 0.17 -0.55 8.40 8.21 1pm9B1 ALA 20 HA 0.08 0.41 0.39 -0.75 4.34 4.47 1pm9B1 ALA 20 HB3 0.05 -0.00 0.01 -0.04 1.41 1.43 1pm9B1 GLN 21 H 0.00 0.12 -0.10 -0.55 8.47 7.94 1pm9B1 GLN 21 HA -0.05 0.08 0.41 -0.75 4.36 4.05 1pm9B1 GLN 21 HB2 -0.01 0.03 0.08 -0.04 2.15 2.20 1pm9B1 GLN 21 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.98 1pm9B1 GLN 21 HG2 -0.01 0.01 -0.15 -0.04 2.40 2.20 1pm9B1 GLN 21 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.35 1pm9B1 GLN 21 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.94 1pm9B1 GLN 21 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1pm9B1 ILE 22 H 0.03 0.08 -0.36 -0.55 8.25 7.44 1pm9B1 ILE 22 HA 0.04 0.05 0.39 -0.75 4.18 3.90 1pm9B1 ILE 22 HB 0.10 0.16 0.03 -0.04 1.89 2.14 1pm9B1 ILE 22 HG12 0.03 0.02 -0.06 -0.04 1.49 1.43 1pm9B1 ILE 22 HG13 0.02 -0.12 -0.06 -0.04 1.21 1.02 1pm9B1 ILE 22 HG23 0.15 0.09 -0.15 -0.04 0.93 0.98 1pm9B1 ILE 22 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.77 1pm9B1 MET 23 H 0.09 0.44 -0.13 -0.55 8.47 8.32 1pm9B1 MET 23 HA 0.24 0.05 0.42 -0.75 4.52 4.47 1pm9B1 MET 23 HB2 0.13 0.10 0.25 -0.04 2.15 2.59 1pm9B1 MET 23 HB3 0.19 -0.06 0.06 -0.04 2.03 2.18 1pm9B1 MET 23 HG2 0.16 0.13 -0.06 -0.04 2.63 2.82 1pm9B1 MET 23 HG3 0.16 0.04 0.00 -0.04 2.56 2.72 1pm9B1 MET 23 HE3 0.21 0.00 -0.03 -0.04 2.10 2.25 1pm9B1 GLN 24 H -0.21 0.72 -0.01 -0.55 8.47 8.43 1pm9B1 GLN 24 HA -1.88 -0.01 0.45 -0.75 4.36 2.17 1pm9B1 GLN 24 HB2 -0.77 -0.07 0.12 -0.04 2.15 1.39 1pm9B1 GLN 24 HB3 -0.29 0.12 0.21 -0.04 2.02 2.03 1pm9B1 GLN 24 HG2 -0.30 -0.00 -0.40 -0.04 2.40 1.66 1pm9B1 GLN 24 HG3 -0.31 -0.02 -0.01 -0.04 2.39 2.01 1pm9B1 GLN 24 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 1pm9B1 GLN 24 HE22 -0.10 -0.01 -0.11 -0.04 7.69 7.44 1pm9B1 LEU 25 H -0.11 0.61 -0.13 -0.55 8.37 8.19 1pm9B1 LEU 25 HA -0.08 0.02 0.45 -0.75 4.35 3.97 1pm9B1 LEU 25 HB2 -0.01 0.13 0.16 -0.04 1.64 1.87 1pm9B1 LEU 25 HB3 -0.04 -0.08 0.00 -0.04 1.64 1.49 1pm9B1 LEU 25 HG -0.06 0.10 0.10 -0.04 1.64 1.73 1pm9B1 LEU 25 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1pm9B1 LEU 25 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1pm9B1 HIS 26 H 0.15 0.68 -0.09 -0.55 8.41 8.61 1pm9B1 HIS 26 HA 0.01 -0.09 0.41 -0.75 4.63 4.20 1pm9B1 HIS 26 HB2 0.24 0.32 0.18 -0.04 3.26 3.97 1pm9B1 HIS 26 HB3 0.43 0.06 0.12 -0.04 3.20 3.77 1pm9B1 HIS 26 HD2 -0.04 -0.11 0.09 -0.04 6.97 6.87 1pm9B1 HIS 26 HE1 0.13 0.01 -0.01 -0.04 7.75 7.84 1pm9B1 HIS 27 H 0.15 0.64 -0.16 -0.55 8.41 8.49 1pm9B1 HIS 27 HA 0.29 0.04 0.54 -0.75 4.63 4.75 1pm9B1 HIS 27 HB2 -0.56 0.02 0.11 -0.04 3.26 2.79 1pm9B1 HIS 27 HB3 -0.02 0.02 0.22 -0.04 3.20 3.38 1pm9B1 HIS 27 HD2 -0.34 -0.02 -0.03 -0.04 6.97 6.53 1pm9B1 HIS 27 HE1 -0.09 -0.03 -0.02 -0.04 7.75 7.57 1pm9B1 SER 28 H -0.00 0.49 0.14 -0.55 8.46 8.54 1pm9B1 SER 28 HA -0.23 0.06 0.38 -0.75 4.49 3.95 1pm9B1 SER 28 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.96 1pm9B1 SER 28 HB3 0.09 -0.05 0.16 -0.04 3.93 4.09 1pm9B1 LYS 29 H -0.06 0.37 -0.32 -0.55 8.42 7.86 1pm9B1 LYS 29 HA -0.09 0.20 1.00 -0.75 4.32 4.68 1pm9B1 LYS 29 HB2 -0.08 0.13 0.20 -0.04 1.87 2.07 1pm9B1 LYS 29 HB3 -0.09 -0.04 0.00 -0.04 1.79 1.62 1pm9B1 LYS 29 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.24 1pm9B1 LYS 29 HG3 -0.06 -0.05 -0.00 -0.04 1.46 1.31 1pm9B1 LYS 29 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.57 1pm9B1 LYS 29 HD3 -0.06 0.15 -0.13 -0.04 1.68 1.59 1pm9B1 LYS 29 HE2 -0.05 -0.02 -0.09 -0.04 2.99 2.80 1pm9B1 LYS 29 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1pm9B1 ASN 30 H -0.09 0.45 0.12 -0.55 8.53 8.47 1pm9B1 ASN 30 HA -0.37 -0.01 0.39 -0.75 4.76 4.02 1pm9B1 ASN 30 HB2 -0.19 -0.04 0.18 -0.04 2.88 2.79 1pm9B1 ASN 30 HB3 -0.01 0.37 0.39 -0.04 2.79 3.49 1pm9B1 ASN 30 HD21 -0.40 -0.04 -0.01 -0.04 7.03 6.54 1pm9B1 ASN 30 HD22 -0.41 -0.01 0.04 -0.04 7.74 7.32 1pm9B1 HIS 31 H 0.05 0.70 0.21 -0.55 8.41 8.82 1pm9B1 HIS 31 HA -0.03 -0.02 0.36 -0.75 4.63 4.19 1pm9B1 HIS 31 HB2 0.29 0.04 0.21 -0.04 3.26 3.77 1pm9B1 HIS 31 HB3 0.10 0.25 0.21 -0.04 3.20 3.71 1pm9B1 HIS 31 HD2 0.18 -0.15 0.09 -0.04 6.97 7.04 1pm9B1 HIS 31 HE1 0.39 0.03 -0.02 -0.04 7.75 8.11 1pm9B1 ALA 32 H -0.09 0.35 -0.38 -0.55 8.40 7.74 1pm9B1 ALA 32 HA -0.16 -0.03 0.33 -0.75 4.34 3.72 1pm9B1 ALA 32 HB3 -0.14 0.03 -0.02 -0.04 1.41 1.24 1pm9B1 ALA 33 H -0.19 0.58 -0.33 -0.55 8.40 7.92 1pm9B1 ALA 33 HA -0.10 -0.04 0.43 -0.75 4.34 3.88 1pm9B1 ALA 33 HB3 -0.27 0.04 0.14 -0.04 1.41 1.28 1pm9B1 TYR 34 H -0.32 0.47 -0.07 -0.55 8.29 7.82 1pm9B1 TYR 34 HA -0.07 -0.06 0.44 -0.75 4.56 4.11 1pm9B1 TYR 34 HB2 0.04 0.16 0.08 -0.04 3.06 3.30 1pm9B1 TYR 34 HB3 -0.06 0.10 0.08 -0.04 2.98 3.05 1pm9B1 TYR 34 HD2 -0.31 -0.01 -0.06 -0.04 7.15 6.73 1pm9B1 TYR 34 HE2 -0.64 -0.05 -0.08 -0.04 6.85 6.05 1pm9B1 VAL 35 H 0.07 0.57 -0.13 -0.55 8.24 8.20 1pm9B1 VAL 35 HA -0.14 -0.01 0.32 -0.75 4.13 3.55 1pm9B1 VAL 35 HB -0.20 -0.03 -0.19 -0.04 2.12 1.66 1pm9B1 VAL 35 HG13 -0.30 0.04 -0.12 -0.04 0.97 0.55 1pm9B1 VAL 35 HG23 -0.11 0.01 0.03 -0.04 0.95 0.84 1pm9B1 ASN 36 H -0.04 0.60 -0.16 -0.55 8.53 8.38 1pm9B1 ASN 36 HA -0.02 0.02 0.44 -0.75 4.76 4.44 1pm9B1 ASN 36 HB2 -0.04 0.04 0.13 -0.04 2.88 2.96 1pm9B1 ASN 36 HB3 -0.03 0.12 0.21 -0.04 2.79 3.06 1pm9B1 ASN 36 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 1pm9B1 ASN 36 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 1pm9B1 ASN 37 H 0.02 0.65 -0.04 -0.55 8.53 8.62 1pm9B1 ASN 37 HA 0.04 -0.01 0.48 -0.75 4.76 4.53 1pm9B1 ASN 37 HB2 0.10 0.10 0.14 -0.04 2.88 3.18 1pm9B1 ASN 37 HB3 0.10 -0.08 0.08 -0.04 2.79 2.85 1pm9B1 ASN 37 HD21 0.06 -0.05 -0.02 -0.04 7.03 6.97 1pm9B1 ASN 37 HD22 0.14 -0.04 -0.05 -0.04 7.74 7.75 1pm9B1 LEU 38 H 0.01 0.60 -0.23 -0.55 8.37 8.20 1pm9B1 LEU 38 HA 0.01 -0.02 0.43 -0.75 4.35 4.01 1pm9B1 LEU 38 HB2 -0.05 0.05 -0.11 -0.04 1.64 1.48 1pm9B1 LEU 38 HB3 -0.10 0.14 0.14 -0.04 1.64 1.79 1pm9B1 LEU 38 HG -0.22 -0.02 -0.26 -0.04 1.64 1.10 1pm9B1 LEU 38 HD13 -0.12 -0.03 0.04 -0.04 0.93 0.78 1pm9B1 LEU 38 HD23 -0.55 0.01 -0.01 -0.04 0.89 0.29 1pm9B1 ASN 39 H 0.02 0.61 -0.08 -0.55 8.53 8.53 1pm9B1 ASN 39 HA 0.11 -0.01 0.47 -0.75 4.76 4.58 1pm9B1 ASN 39 HB2 0.03 0.17 0.19 -0.04 2.88 3.22 1pm9B1 ASN 39 HB3 0.04 -0.05 0.06 -0.04 2.79 2.80 1pm9B1 ASN 39 HD21 0.02 0.40 0.05 -0.04 7.03 7.46 1pm9B1 ASN 39 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1pm9B1 VAL 40 H 0.03 0.39 -0.27 -0.55 8.24 7.84 1pm9B1 VAL 40 HA 0.04 0.02 0.43 -0.75 4.13 3.86 1pm9B1 VAL 40 HB 0.04 0.09 0.20 -0.04 2.12 2.41 1pm9B1 VAL 40 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 1pm9B1 VAL 40 HG23 0.02 0.08 0.06 -0.04 0.95 1.07 1pm9B1 THR 41 H 0.06 0.78 -0.01 -0.55 8.28 8.56 1pm9B1 THR 41 HA 0.08 -0.02 0.41 -0.75 4.39 4.11 1pm9B1 THR 41 HB 0.06 0.08 0.12 -0.04 4.32 4.54 1pm9B1 THR 41 HG23 0.11 -0.04 -0.09 -0.04 1.22 1.16 1pm9B1 GLU 42 H 0.07 0.76 -0.10 -0.55 8.60 8.78 1pm9B1 GLU 42 HA 0.09 -0.01 0.41 -0.75 4.29 4.03 1pm9B1 GLU 42 HB2 0.10 0.11 0.18 -0.04 2.09 2.44 1pm9B1 GLU 42 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.99 1pm9B1 GLU 42 HG2 0.03 -0.07 0.05 -0.04 2.34 2.30 1pm9B1 GLU 42 HG3 0.05 0.14 0.03 -0.04 2.34 2.52 1pm9B1 GLU 43 H 0.07 0.52 -0.17 -0.55 8.60 8.47 1pm9B1 GLU 43 HA 0.06 0.03 0.46 -0.75 4.29 4.08 1pm9B1 GLU 43 HB2 0.04 0.08 0.16 -0.04 2.09 2.33 1pm9B1 GLU 43 HB3 0.04 0.11 0.16 -0.04 1.99 2.26 1pm9B1 GLU 43 HG2 0.03 -0.05 -0.17 -0.04 2.34 2.11 1pm9B1 GLU 43 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 1pm9B1 LYS 44 H 0.07 0.52 -0.11 -0.55 8.42 8.34 1pm9B1 LYS 44 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 1pm9B1 LYS 44 HB2 0.06 0.15 0.13 -0.04 1.87 2.17 1pm9B1 LYS 44 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1pm9B1 LYS 44 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1pm9B1 LYS 44 HG3 0.04 0.38 0.13 -0.04 1.46 1.97 1pm9B1 LYS 44 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1pm9B1 LYS 44 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1pm9B1 LYS 44 HE2 0.05 0.04 -0.29 -0.04 2.99 2.74 1pm9B1 LYS 44 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 1pm9B1 TYR 45 H 0.18 0.54 -0.29 -0.55 8.29 8.16 1pm9B1 TYR 45 HA 0.02 -0.03 0.45 -0.75 4.56 4.25 1pm9B1 TYR 45 HB2 0.03 0.11 0.12 -0.04 3.06 3.27 1pm9B1 TYR 45 HB3 0.03 0.14 0.12 -0.04 2.98 3.22 1pm9B1 TYR 45 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 1pm9B1 TYR 45 HE2 0.02 0.06 -0.01 -0.04 6.85 6.87 1pm9B1 GLN 46 H 0.14 0.50 -0.18 -0.55 8.47 8.38 1pm9B1 GLN 46 HA 0.14 -0.00 0.45 -0.75 4.36 4.19 1pm9B1 GLN 46 HB2 0.09 0.07 0.16 -0.04 2.15 2.42 1pm9B1 GLN 46 HB3 0.06 0.14 0.18 -0.04 2.02 2.36 1pm9B1 GLN 46 HG2 0.04 -0.00 0.02 -0.04 2.40 2.42 1pm9B1 GLN 46 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.31 1pm9B1 GLN 46 HE21 0.04 -0.01 0.00 -0.04 6.97 6.97 1pm9B1 GLN 46 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 1pm9B1 GLU 47 H 0.03 0.45 -0.18 -0.55 8.60 8.35 1pm9B1 GLU 47 HA 0.01 0.05 0.46 -0.75 4.29 4.05 1pm9B1 GLU 47 HB2 -0.00 0.09 0.14 -0.04 2.09 2.27 1pm9B1 GLU 47 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1pm9B1 GLU 47 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 1pm9B1 GLU 47 HG3 0.02 0.27 0.06 -0.04 2.34 2.65 1pm9B1 ALA 48 H -0.06 0.57 -0.08 -0.55 8.40 8.28 1pm9B1 ALA 48 HA -0.07 -0.02 0.45 -0.75 4.34 3.95 1pm9B1 ALA 48 HB3 -0.21 0.04 0.09 -0.04 1.41 1.28 1pm9B1 LEU 49 H -0.09 0.71 -0.14 -0.55 8.37 8.31 1pm9B1 LEU 49 HA -0.05 -0.03 0.36 -0.75 4.35 3.88 1pm9B1 LEU 49 HB2 0.12 0.15 0.14 -0.04 1.64 2.02 1pm9B1 LEU 49 HB3 0.07 0.08 0.15 -0.04 1.64 1.90 1pm9B1 LEU 49 HG 0.07 -0.00 -0.13 -0.04 1.64 1.53 1pm9B1 LEU 49 HD13 0.16 -0.02 0.01 -0.04 0.93 1.03 1pm9B1 LEU 49 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.98 1pm9B1 ALA 50 H 0.01 0.50 -0.16 -0.55 8.40 8.20 1pm9B1 ALA 50 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1pm9B1 ALA 50 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1pm9B1 LYS 51 H -0.02 0.28 -0.47 -0.55 8.42 7.65 1pm9B1 LYS 51 HA -0.01 0.14 0.76 -0.75 4.32 4.46 1pm9B1 LYS 51 HB2 -0.03 0.03 0.16 -0.04 1.87 1.99 1pm9B1 LYS 51 HB3 -0.02 -0.09 0.12 -0.04 1.79 1.77 1pm9B1 LYS 51 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1pm9B1 LYS 51 HG3 -0.01 0.09 -0.02 -0.04 1.46 1.48 1pm9B1 LYS 51 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.56 1pm9B1 LYS 51 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.56 1pm9B1 LYS 51 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1pm9B1 LYS 51 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1pm9B1 GLY 52 H -0.02 0.40 -0.29 -0.55 8.43 7.97 1pm9B1 GLY 52 HA2 -0.01 0.06 0.29 -0.51 4.01 3.84 1pm9B1 GLY 52 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 1pm9B1 ASP 53 H -0.04 0.49 -0.15 -0.55 8.40 8.15 1pm9B1 ASP 53 HA -0.03 0.07 0.53 -0.75 4.63 4.45 1pm9B1 ASP 53 HB2 -0.04 0.13 0.07 -0.04 2.71 2.83 1pm9B1 ASP 53 HB3 -0.07 -0.04 0.24 -0.04 2.70 2.78 1pm9B1 VAL 54 H -0.03 0.39 0.23 -0.55 8.24 8.29 1pm9B1 VAL 54 HA -0.04 0.11 0.38 -0.75 4.13 3.82 1pm9B1 VAL 54 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1pm9B1 VAL 54 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 1pm9B1 VAL 54 HG23 -0.01 0.08 0.03 -0.04 0.95 1.01 1pm9B1 THR 55 H -0.02 0.13 -0.06 -0.55 8.28 7.78 1pm9B1 THR 55 HA -0.01 0.11 0.42 -0.75 4.39 4.16 1pm9B1 THR 55 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1pm9B1 THR 55 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1pm9B1 ALA 56 H -0.05 0.09 -0.30 -0.55 8.40 7.59 1pm9B1 ALA 56 HA -0.04 0.06 0.36 -0.75 4.34 3.97 1pm9B1 ALA 56 HB3 -0.07 0.05 0.06 -0.04 1.41 1.41 1pm9B1 GLN 57 H -0.14 0.41 -0.19 -0.55 8.47 8.00 1pm9B1 GLN 57 HA -0.47 0.03 0.38 -0.75 4.36 3.54 1pm9B1 GLN 57 HB2 -0.09 0.10 0.14 -0.04 2.15 2.26 1pm9B1 GLN 57 HB3 -0.11 -0.01 -0.01 -0.04 2.02 1.84 1pm9B1 GLN 57 HG2 -0.91 -0.02 -0.02 -0.04 2.40 1.41 1pm9B1 GLN 57 HG3 -0.27 0.24 -0.04 -0.04 2.39 2.28 1pm9B1 GLN 57 HE21 -0.02 0.01 -0.17 -0.04 6.97 6.75 1pm9B1 GLN 57 HE22 -0.09 0.02 -0.62 -0.04 7.69 6.96 1pm9B1 ILE 58 H -0.02 0.55 -0.19 -0.55 8.25 8.04 1pm9B1 ILE 58 HA 0.06 0.03 0.49 -0.75 4.18 4.01 1pm9B1 ILE 58 HB 0.01 0.09 0.18 -0.04 1.89 2.12 1pm9B1 ILE 58 HG12 0.04 -0.03 0.03 -0.04 1.49 1.49 1pm9B1 ILE 58 HG13 0.02 0.10 0.07 -0.04 1.21 1.36 1pm9B1 ILE 58 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1pm9B1 ILE 58 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.80 1pm9B1 ALA 59 H -0.00 0.52 -0.11 -0.55 8.40 8.25 1pm9B1 ALA 59 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1pm9B1 ALA 59 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 1pm9B1 LEU 60 H 0.03 0.39 -0.43 -0.55 8.37 7.82 1pm9B1 LEU 60 HA 0.07 0.05 0.64 -0.75 4.35 4.35 1pm9B1 LEU 60 HB2 0.11 0.17 0.10 -0.04 1.64 1.99 1pm9B1 LEU 60 HB3 0.16 -0.10 0.08 -0.04 1.64 1.74 1pm9B1 LEU 60 HG 0.00 0.13 -0.02 -0.04 1.64 1.71 1pm9B1 LEU 60 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1pm9B1 LEU 60 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1pm9B1 GLN 61 H 0.09 0.40 -0.32 -0.55 8.47 8.10 1pm9B1 GLN 61 HA 0.11 -0.01 0.38 -0.75 4.36 4.09 1pm9B1 GLN 61 HB2 0.06 0.14 0.16 -0.04 2.15 2.47 1pm9B1 GLN 61 HB3 0.06 -0.08 0.03 -0.04 2.02 1.99 1pm9B1 GLN 61 HG2 0.14 -0.05 0.06 -0.04 2.40 2.51 1pm9B1 GLN 61 HG3 0.10 0.14 0.25 -0.04 2.39 2.84 1pm9B1 GLN 61 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 1pm9B1 GLN 61 HE22 0.11 -0.00 -0.03 -0.04 7.69 7.72 1pm9B1 PRO 62 HA 0.07 0.04 0.44 -0.51 4.44 4.48 1pm9B1 PRO 62 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 1pm9B1 PRO 62 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1pm9B1 PRO 62 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 1pm9B1 PRO 62 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1pm9B1 PRO 62 HD2 0.05 0.31 -0.15 -0.04 3.68 3.85 1pm9B1 PRO 62 HD3 0.05 0.22 0.09 -0.04 3.65 3.97 1pm9B1 ALA 63 H 0.08 0.27 -0.25 -0.55 8.40 7.96 1pm9B1 ALA 63 HA 0.19 0.01 0.43 -0.75 4.34 4.21 1pm9B1 ALA 63 HB3 0.10 0.05 0.09 -0.04 1.41 1.61 1pm9B1 LEU 64 H 0.10 0.56 -0.09 -0.55 8.37 8.39 1pm9B1 LEU 64 HA 0.05 0.01 0.46 -0.75 4.35 4.11 1pm9B1 LEU 64 HB2 0.09 0.08 0.07 -0.04 1.64 1.83 1pm9B1 LEU 64 HB3 0.04 0.07 0.13 -0.04 1.64 1.84 1pm9B1 LEU 64 HG -0.10 0.02 -0.04 -0.04 1.64 1.49 1pm9B1 LEU 64 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1pm9B1 LEU 64 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 1pm9B1 LYS 65 H 0.08 0.74 -0.00 -0.55 8.42 8.68 1pm9B1 LYS 65 HA 0.01 0.03 0.42 -0.75 4.32 4.02 1pm9B1 LYS 65 HB2 0.04 0.03 0.09 -0.04 1.87 1.98 1pm9B1 LYS 65 HB3 0.09 0.07 0.12 -0.04 1.79 2.02 1pm9B1 LYS 65 HG2 0.09 -0.04 -0.27 -0.04 1.46 1.20 1pm9B1 LYS 65 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 1pm9B1 LYS 65 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.66 1pm9B1 LYS 65 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1pm9B1 LYS 65 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1pm9B1 LYS 65 HE3 0.06 0.03 -0.05 -0.04 2.99 2.99 1pm9B1 PHE 66 H 0.24 0.61 -0.15 -0.55 8.34 8.49 1pm9B1 PHE 66 HA 0.04 -0.03 0.39 -0.75 4.62 4.27 1pm9B1 PHE 66 HB2 0.09 0.08 0.14 -0.04 3.15 3.42 1pm9B1 PHE 66 HB3 0.09 0.04 0.18 -0.04 3.06 3.33 1pm9B1 PHE 66 HD2 0.19 -0.03 -0.00 -0.04 7.28 7.39 1pm9B1 PHE 66 HE2 0.49 -0.03 -0.04 -0.04 7.38 7.76 1pm9B1 PHE 66 HZ 0.53 -0.02 -0.03 -0.04 7.32 7.75 1pm9B1 ASN 67 H 0.16 0.62 -0.00 -0.55 8.53 8.76 1pm9B1 ASN 67 HA -0.18 0.02 0.57 -0.75 4.76 4.42 1pm9B1 ASN 67 HB2 0.08 0.12 0.06 -0.04 2.88 3.10 1pm9B1 ASN 67 HB3 0.09 0.18 0.11 -0.04 2.79 3.12 1pm9B1 ASN 67 HD21 0.33 -0.08 0.04 -0.04 7.03 7.28 1pm9B1 ASN 67 HD22 0.21 0.39 0.15 -0.04 7.74 8.45 1pm9B1 GLY 68 H -0.01 0.63 -0.06 -0.55 8.43 8.44 1pm9B1 GLY 68 HA2 -0.07 -0.01 0.45 -0.51 4.01 3.87 1pm9B1 GLY 68 HA3 -0.06 0.15 0.36 -0.51 4.01 3.94 1pm9B1 GLY 69 H -0.08 0.53 -0.22 -0.55 8.43 8.11 1pm9B1 GLY 69 HA2 -0.16 -0.12 0.47 -0.51 4.01 3.69 1pm9B1 GLY 69 HA3 -0.13 0.36 0.37 -0.51 4.01 4.10 1pm9B1 GLY 70 H -0.39 0.48 -0.29 -0.55 8.43 7.68 1pm9B1 GLY 70 HA2 -0.47 -0.04 0.39 -0.51 4.01 3.37 1pm9B1 GLY 70 HA3 -1.20 0.04 0.32 -0.51 4.01 2.66 1pm9B1 HIS 71 H -0.03 0.55 -0.30 -0.55 8.41 8.09 1pm9B1 HIS 71 HA 0.15 -0.00 0.45 -0.75 4.63 4.48 1pm9B1 HIS 71 HB2 0.03 -0.00 0.02 -0.04 3.26 3.27 1pm9B1 HIS 71 HB3 -0.07 0.13 0.16 -0.04 3.20 3.37 1pm9B1 HIS 71 HD2 -0.12 -0.00 -0.02 -0.04 6.97 6.78 1pm9B1 HIS 71 HE1 0.15 0.18 0.10 -0.04 7.75 8.14 1pm9B1 ILE 72 H -0.14 0.58 -0.04 -0.55 8.25 8.10 1pm9B1 ILE 72 HA -0.29 0.01 0.39 -0.75 4.18 3.55 1pm9B1 ILE 72 HB -0.23 0.10 0.24 -0.04 1.89 1.95 1pm9B1 ILE 72 HG12 -0.16 -0.04 0.04 -0.04 1.49 1.30 1pm9B1 ILE 72 HG13 -0.14 0.15 0.11 -0.04 1.21 1.30 1pm9B1 ILE 72 HG23 -0.25 -0.04 -0.11 -0.04 0.93 0.49 1pm9B1 ILE 72 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.63 1pm9B1 ASN 73 H -0.36 0.85 0.01 -0.55 8.53 8.49 1pm9B1 ASN 73 HA -0.38 -0.04 0.34 -0.75 4.76 3.93 1pm9B1 ASN 73 HB2 -0.86 0.03 0.07 -0.04 2.88 2.09 1pm9B1 ASN 73 HB3 -2.43 -0.08 -0.05 -0.04 2.79 0.19 1pm9B1 ASN 73 HD21 -0.31 0.27 -0.47 -0.04 7.03 6.48 1pm9B1 ASN 73 HD22 -0.49 -0.11 -0.16 -0.04 7.74 6.94 1pm9B1 HIS 74 H -0.31 0.55 -0.08 -0.55 8.41 8.02 1pm9B1 HIS 74 HA -0.50 -0.02 0.47 -0.75 4.63 3.82 1pm9B1 HIS 74 HB2 -1.08 0.16 0.15 -0.04 3.26 2.46 1pm9B1 HIS 74 HB3 -1.12 -0.05 0.04 -0.04 3.20 2.03 1pm9B1 HIS 74 HD2 -0.75 -0.02 -0.01 -0.04 6.97 6.15 1pm9B1 HIS 74 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.62 1pm9B1 SER 75 H -0.26 0.58 -0.16 -0.55 8.46 8.07 1pm9B1 SER 75 HA 0.16 0.01 0.44 -0.75 4.49 4.35 1pm9B1 SER 75 HB2 -0.16 0.09 0.18 -0.04 3.95 4.02 1pm9B1 SER 75 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1pm9B1 ILE 76 H -0.13 0.47 -0.19 -0.55 8.25 7.85 1pm9B1 ILE 76 HA 0.04 0.04 0.44 -0.75 4.18 3.95 1pm9B1 ILE 76 HB 0.12 0.11 0.14 -0.04 1.89 2.22 1pm9B1 ILE 76 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 1pm9B1 ILE 76 HG13 -0.07 0.07 0.08 -0.04 1.21 1.25 1pm9B1 ILE 76 HG23 0.26 -0.03 -0.21 -0.04 0.93 0.90 1pm9B1 ILE 76 HD13 -0.16 -0.03 -0.06 -0.04 0.88 0.59 1pm9B1 PHE 77 H -0.07 0.54 -0.06 -0.55 8.34 8.19 1pm9B1 PHE 77 HA -0.04 -0.02 0.39 -0.75 4.62 4.20 1pm9B1 PHE 77 HB2 -0.07 0.06 0.09 -0.04 3.15 3.19 1pm9B1 PHE 77 HB3 -0.70 0.07 0.16 -0.04 3.06 2.56 1pm9B1 PHE 77 HD2 -0.29 0.06 0.02 -0.04 7.28 7.03 1pm9B1 PHE 77 HE2 0.14 0.04 0.06 -0.04 7.38 7.59 1pm9B1 PHE 77 HZ 0.14 0.05 0.04 -0.04 7.32 7.50 1pm9B1 TRP 78 H -0.26 0.60 -0.14 -0.55 7.97 7.62 1pm9B1 TRP 78 HA -0.01 -0.03 0.40 -0.75 4.62 4.23 1pm9B1 TRP 78 HB2 0.06 0.13 0.11 -0.04 3.23 3.49 1pm9B1 TRP 78 HB3 -0.06 -0.08 0.06 -0.04 3.23 3.11 1pm9B1 TRP 78 HD1 0.25 0.03 -0.06 -0.04 7.22 7.40 1pm9B1 TRP 78 HE1 1.05 -0.04 -0.10 -0.04 10.20 11.08 1pm9B1 TRP 78 HE3 0.03 0.03 -0.08 -0.04 7.59 7.52 1pm9B1 TRP 78 HZ2 0.17 0.01 -0.10 -0.04 7.44 7.48 1pm9B1 TRP 78 HZ3 0.29 -0.02 -0.05 -0.04 7.13 7.31 1pm9B1 TRP 78 HH2 -0.43 -0.09 -0.15 -0.04 7.19 6.48 1pm9B1 THR 79 H 0.18 0.36 -0.19 -0.55 8.28 8.08 1pm9B1 THR 79 HA 0.15 0.07 0.56 -0.75 4.39 4.41 1pm9B1 THR 79 HB 0.08 -0.10 0.15 -0.04 4.32 4.41 1pm9B1 THR 79 HG23 0.12 0.04 0.10 -0.04 1.22 1.43 1pm9B1 ASN 80 H 0.05 0.35 -0.33 -0.55 8.53 8.04 1pm9B1 ASN 80 HA -0.03 -0.00 0.59 -0.75 4.76 4.57 1pm9B1 ASN 80 HB2 -0.04 0.23 0.21 -0.04 2.88 3.24 1pm9B1 ASN 80 HB3 -0.09 -0.13 0.17 -0.04 2.79 2.70 1pm9B1 ASN 80 HD21 0.13 0.12 -0.03 -0.04 7.03 7.20 1pm9B1 ASN 80 HD22 0.05 -0.06 -0.08 -0.04 7.74 7.61 1pm9B1 LEU 81 H 0.03 0.37 -0.31 -0.55 8.37 7.91 1pm9B1 LEU 81 HA -0.16 0.28 1.11 -0.75 4.35 4.82 1pm9B1 LEU 81 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 1pm9B1 LEU 81 HB3 -0.18 -0.05 0.08 -0.04 1.64 1.46 1pm9B1 LEU 81 HG -0.43 0.15 -0.07 -0.04 1.64 1.25 1pm9B1 LEU 81 HD13 -0.39 -0.04 -0.04 -0.04 0.93 0.42 1pm9B1 LEU 81 HD23 -0.24 -0.00 -0.11 -0.04 0.89 0.50 1pm9B1 SER 82 H -0.18 0.58 0.24 -0.55 8.46 8.55 1pm9B1 SER 82 HA -0.31 0.13 0.50 -0.75 4.49 4.05 1pm9B1 SER 82 HB2 0.02 0.25 -0.03 -0.04 3.95 4.15 1pm9B1 SER 82 HB3 -0.05 -0.07 -0.24 -0.04 3.93 3.53 1pm9B1 PRO 83 HA -0.08 0.19 0.54 -0.51 4.44 4.59 1pm9B1 PRO 83 HB2 -0.02 0.00 0.12 -0.04 2.28 2.34 1pm9B1 PRO 83 HB3 -0.09 0.23 0.20 -0.04 2.02 2.32 1pm9B1 PRO 83 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1pm9B1 PRO 83 HG3 -0.01 -0.03 0.11 -0.04 2.03 2.06 1pm9B1 PRO 83 HD2 -0.07 0.14 0.22 -0.04 3.68 3.92 1pm9B1 PRO 83 HD3 -0.48 0.09 0.06 -0.04 3.65 3.28 1pm9B1 ASN 84 H -0.03 -0.02 -0.46 -0.55 8.53 7.48 1pm9B1 ASN 84 HA 0.02 0.24 0.85 -0.75 4.76 5.12 1pm9B1 ASN 84 HB2 0.02 -0.05 0.01 -0.04 2.88 2.82 1pm9B1 ASN 84 HB3 0.03 -0.01 0.15 -0.04 2.79 2.92 1pm9B1 ASN 84 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 1pm9B1 ASN 84 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 1pm9B1 GLY 85 H -0.03 0.39 -0.40 -0.55 8.43 7.85 1pm9B1 GLY 85 HA2 0.04 -0.02 0.57 -0.51 4.01 4.10 1pm9B1 GLY 85 HA3 -0.04 0.02 -0.03 -0.51 4.01 3.45 1pm9B1 GLY 86 H 0.02 0.69 0.20 -0.55 8.43 8.79 1pm9B1 GLY 86 HA2 0.25 0.23 0.40 -0.51 4.01 4.38 1pm9B1 GLY 86 HA3 0.12 0.21 0.64 -0.51 4.01 4.47 1pm9B1 GLY 87 H 0.20 0.06 0.16 -0.55 8.43 8.31 1pm9B1 GLY 87 HA2 0.10 -0.05 0.34 -0.51 4.01 3.90 1pm9B1 GLY 87 HA3 0.10 0.10 0.40 -0.51 4.01 4.10 1pm9B1 GLU 88 H -0.09 0.08 0.16 -0.55 8.60 8.20 1pm9B1 GLU 88 HA -0.92 0.15 0.74 -0.75 4.29 3.52 1pm9B1 GLU 88 HB2 -0.22 -0.06 0.07 -0.04 2.09 1.84 1pm9B1 GLU 88 HB3 -0.21 -0.04 0.13 -0.04 1.99 1.83 1pm9B1 GLU 88 HG2 -0.48 0.34 -0.29 -0.04 2.34 1.87 1pm9B1 GLU 88 HG3 -0.93 -0.07 0.08 -0.04 2.34 1.38 1pm9B1 PRO 89 HA -0.38 0.07 0.50 -0.51 4.44 4.12 1pm9B1 PRO 89 HB2 -0.48 -0.00 -0.02 -0.04 2.28 1.74 1pm9B1 PRO 89 HB3 -1.13 0.04 0.07 -0.04 2.02 0.97 1pm9B1 PRO 89 HG2 -0.94 -0.05 0.02 -0.04 2.03 1.03 1pm9B1 PRO 89 HG3 -1.46 0.05 0.00 -0.04 2.03 0.58 1pm9B1 PRO 89 HD2 -2.73 -0.00 0.23 -0.04 3.68 1.15 1pm9B1 PRO 89 HD3 -2.76 0.24 0.16 -0.04 3.65 1.26 1pm9B1 LYS 90 H -0.13 0.12 0.15 -0.55 8.42 8.00 1pm9B1 LYS 90 HA -0.16 0.22 0.84 -0.75 4.32 4.47 1pm9B1 LYS 90 HB2 -0.07 0.07 0.04 -0.04 1.87 1.86 1pm9B1 LYS 90 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.75 1pm9B1 LYS 90 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 1pm9B1 LYS 90 HG3 -0.07 -0.10 0.12 -0.04 1.46 1.38 1pm9B1 LYS 90 HD2 -0.15 0.15 0.02 -0.04 1.69 1.66 1pm9B1 LYS 90 HD3 -0.11 0.08 -0.13 -0.04 1.68 1.47 1pm9B1 LYS 90 HE2 -0.06 0.00 0.00 -0.04 2.99 2.90 1pm9B1 LYS 90 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.87 1pm9B1 GLY 91 H -0.06 0.16 0.14 -0.55 8.43 8.13 1pm9B1 GLY 91 HA2 -0.02 0.11 0.36 -0.51 4.01 3.95 1pm9B1 GLY 91 HA3 -0.01 0.08 0.43 -0.51 4.01 3.99 1pm9B1 GLU 92 H 0.03 0.20 0.18 -0.55 8.60 8.46 1pm9B1 GLU 92 HA 0.01 0.08 0.39 -0.75 4.29 4.02 1pm9B1 GLU 92 HB2 0.18 0.02 0.09 -0.04 2.09 2.34 1pm9B1 GLU 92 HB3 0.17 0.07 0.04 -0.04 1.99 2.23 1pm9B1 GLU 92 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1pm9B1 GLU 92 HG3 0.05 -0.05 0.13 -0.04 2.34 2.42 1pm9B1 LEU 93 H -0.02 0.14 -0.12 -0.55 8.37 7.83 1pm9B1 LEU 93 HA -0.53 0.08 0.33 -0.75 4.35 3.47 1pm9B1 LEU 93 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 1pm9B1 LEU 93 HB3 -0.09 0.10 0.05 -0.04 1.64 1.66 1pm9B1 LEU 93 HG -0.20 -0.01 -0.30 -0.04 1.64 1.09 1pm9B1 LEU 93 HD13 -0.28 -0.00 -0.05 -0.04 0.93 0.56 1pm9B1 LEU 93 HD23 0.23 0.01 -0.13 -0.04 0.89 0.95 1pm9B1 LEU 94 H -0.16 0.34 -0.49 -0.55 8.37 7.51 1pm9B1 LEU 94 HA -0.27 0.01 0.29 -0.75 4.35 3.64 1pm9B1 LEU 94 HB2 -0.28 0.16 -0.37 -0.04 1.64 1.11 1pm9B1 LEU 94 HB3 -0.15 0.10 -0.18 -0.04 1.64 1.38 1pm9B1 LEU 94 HG -0.12 -0.04 -0.32 -0.04 1.64 1.13 1pm9B1 LEU 94 HD13 -0.25 -0.01 0.02 -0.04 0.93 0.66 1pm9B1 LEU 94 HD23 -0.15 0.06 0.03 -0.04 0.89 0.79 1pm9B1 GLU 95 H -0.08 0.38 -0.26 -0.55 8.60 8.09 1pm9B1 GLU 95 HA -0.04 0.01 0.36 -0.75 4.29 3.87 1pm9B1 GLU 95 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 1pm9B1 GLU 95 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1pm9B1 GLU 95 HG2 -0.04 0.09 -0.06 -0.04 2.34 2.30 1pm9B1 GLU 95 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.24 1pm9B1 ALA 96 H -0.12 0.58 -0.24 -0.55 8.40 8.07 1pm9B1 ALA 96 HA 0.00 0.06 0.48 -0.75 4.34 4.13 1pm9B1 ALA 96 HB3 -0.17 0.02 0.06 -0.04 1.41 1.28 1pm9B1 ILE 97 H -0.12 0.54 -0.14 -0.55 8.25 7.99 1pm9B1 ILE 97 HA 0.15 0.02 0.36 -0.75 4.18 3.96 1pm9B1 ILE 97 HB -0.10 0.14 0.09 -0.04 1.89 1.98 1pm9B1 ILE 97 HG12 -0.33 -0.04 -0.03 -0.04 1.49 1.05 1pm9B1 ILE 97 HG13 -0.21 0.16 0.01 -0.04 1.21 1.13 1pm9B1 ILE 97 HG23 0.15 -0.04 -0.30 -0.04 0.93 0.69 1pm9B1 ILE 97 HD13 -0.45 -0.02 -0.09 -0.04 0.88 0.27 1pm9B1 LYS 98 H -0.02 0.50 -0.28 -0.55 8.42 8.07 1pm9B1 LYS 98 HA 0.06 -0.10 -0.08 -0.75 4.32 3.44 1pm9B1 LYS 98 HB2 -0.01 0.11 0.06 -0.04 1.87 1.98 1pm9B1 LYS 98 HB3 0.00 0.09 -0.00 -0.04 1.79 1.83 1pm9B1 LYS 98 HG2 0.02 -0.23 -0.05 -0.04 1.46 1.15 1pm9B1 LYS 98 HG3 -0.03 0.26 -0.02 -0.04 1.46 1.64 1pm9B1 LYS 98 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1pm9B1 LYS 98 HD3 -0.03 -0.08 -0.02 -0.04 1.68 1.51 1pm9B1 LYS 98 HE2 -0.05 -0.02 -0.20 -0.04 2.99 2.68 1pm9B1 LYS 98 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.97 1pm9B1 ARG 99 H -0.02 0.33 -0.37 -0.55 8.46 7.85 1pm9B1 ARG 99 HA -0.02 0.05 0.42 -0.75 4.34 4.03 1pm9B1 ARG 99 HB2 -0.01 0.05 0.16 -0.04 1.90 2.06 1pm9B1 ARG 99 HB3 -0.02 0.12 0.22 -0.04 1.80 2.08 1pm9B1 ARG 99 HG2 -0.04 0.01 -0.15 -0.04 1.67 1.44 1pm9B1 ARG 99 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.61 1pm9B1 ARG 99 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 1pm9B1 ARG 99 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1pm9B1 ASP 100 H -0.12 0.44 -0.04 -0.55 8.40 8.13 1pm9B1 ASP 100 HA -0.26 0.16 0.59 -0.75 4.63 4.36 1pm9B1 ASP 100 HB2 -0.68 -0.02 0.04 -0.04 2.71 2.01 1pm9B1 ASP 100 HB3 -0.60 0.05 0.12 -0.04 2.70 2.24 1pm9B1 PHE 101 H -0.01 0.28 -0.22 -0.55 8.34 7.84 1pm9B1 PHE 101 HA 0.04 0.20 0.87 -0.75 4.62 4.98 1pm9B1 PHE 101 HB2 0.11 0.14 0.02 -0.04 3.15 3.38 1pm9B1 PHE 101 HB3 0.12 -0.12 -0.02 -0.04 3.06 2.99 1pm9B1 PHE 101 HD2 0.09 0.01 0.01 -0.04 7.28 7.34 1pm9B1 PHE 101 HE2 0.14 -0.04 -0.08 -0.04 7.38 7.36 1pm9B1 PHE 101 HZ 0.24 -0.10 -0.27 -0.04 7.32 7.14 1pm9B1 GLY 102 H 0.06 0.29 -0.12 -0.55 8.43 8.11 1pm9B1 GLY 102 HA2 0.03 0.12 0.43 -0.51 4.01 4.07 1pm9B1 GLY 102 HA3 0.05 0.10 0.84 -0.51 4.01 4.50 1pm9B1 SER 103 H 0.11 0.35 -0.24 -0.55 8.46 8.14 1pm9B1 SER 103 HA 0.05 0.18 0.56 -0.75 4.49 4.53 1pm9B1 SER 103 HB2 0.02 -0.07 0.15 -0.04 3.95 4.01 1pm9B1 SER 103 HB3 0.02 0.22 -0.13 -0.04 3.93 3.99 1pm9B1 PHE 104 H 0.13 0.23 0.12 -0.55 8.34 8.27 1pm9B1 PHE 104 HA -0.02 0.13 0.42 -0.75 4.62 4.40 1pm9B1 PHE 104 HB2 -0.18 0.07 0.12 -0.04 3.15 3.12 1pm9B1 PHE 104 HB3 -0.14 -0.02 0.14 -0.04 3.06 3.00 1pm9B1 PHE 104 HD2 -0.23 -0.02 -0.00 -0.04 7.28 6.98 1pm9B1 PHE 104 HE2 -0.28 0.03 -0.05 -0.04 7.38 7.04 1pm9B1 PHE 104 HZ 0.08 0.12 0.01 -0.04 7.32 7.50 1pm9B1 ASP 105 H -0.04 0.10 -0.07 -0.55 8.40 7.84 1pm9B1 ASP 105 HA -0.48 0.12 0.38 -0.75 4.63 3.90 1pm9B1 ASP 105 HB2 -0.09 -0.03 0.06 -0.04 2.71 2.61 1pm9B1 ASP 105 HB3 -0.15 0.07 -0.04 -0.04 2.70 2.53 1pm9B1 LYS 106 H -0.06 0.05 -0.37 -0.55 8.42 7.48 1pm9B1 LYS 106 HA -0.10 0.07 0.44 -0.75 4.32 3.98 1pm9B1 LYS 106 HB2 0.06 -0.03 0.04 -0.04 1.87 1.90 1pm9B1 LYS 106 HB3 0.04 0.14 0.06 -0.04 1.79 1.99 1pm9B1 LYS 106 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1pm9B1 LYS 106 HG3 -0.02 -0.15 -0.02 -0.04 1.46 1.22 1pm9B1 LYS 106 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1pm9B1 LYS 106 HD3 0.03 -0.08 0.03 -0.04 1.68 1.62 1pm9B1 LYS 106 HE2 0.05 0.33 0.14 -0.04 2.99 3.48 1pm9B1 LYS 106 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 1pm9B1 PHE 107 H 0.02 0.34 -0.28 -0.55 8.34 7.86 1pm9B1 PHE 107 HA -0.49 0.06 0.41 -0.75 4.62 3.84 1pm9B1 PHE 107 HB2 -0.17 0.02 0.06 -0.04 3.15 3.02 1pm9B1 PHE 107 HB3 -0.20 0.08 0.21 -0.04 3.06 3.10 1pm9B1 PHE 107 HD2 -0.83 0.04 -0.02 -0.04 7.28 6.44 1pm9B1 PHE 107 HE2 0.35 0.01 -0.07 -0.04 7.38 7.62 1pm9B1 PHE 107 HZ 0.51 0.01 -0.09 -0.04 7.32 7.71 1pm9B1 LYS 108 H -0.64 0.56 -0.11 -0.55 8.42 7.68 1pm9B1 LYS 108 HA -1.09 0.01 0.37 -0.75 4.32 2.86 1pm9B1 LYS 108 HB2 -0.80 0.11 0.16 -0.04 1.87 1.29 1pm9B1 LYS 108 HB3 -1.22 -0.01 -0.02 -0.04 1.79 0.51 1pm9B1 LYS 108 HG2 -2.45 -0.00 0.01 -0.04 1.46 -1.02 1pm9B1 LYS 108 HG3 -1.64 0.10 0.06 -0.04 1.46 -0.06 1pm9B1 LYS 108 HD2 -1.74 -0.01 -0.08 -0.04 1.69 -0.18 1pm9B1 LYS 108 HD3 -1.06 -0.10 -0.10 -0.04 1.68 0.39 1pm9B1 LYS 108 HE2 -0.91 0.01 -0.02 -0.04 2.99 2.02 1pm9B1 LYS 108 HE3 -1.52 0.03 -0.02 -0.04 2.99 1.45 1pm9B1 GLU 109 H -0.35 0.51 -0.19 -0.55 8.60 8.02 1pm9B1 GLU 109 HA -0.14 -0.00 0.38 -0.75 4.29 3.77 1pm9B1 GLU 109 HB2 -0.15 0.10 0.19 -0.04 2.09 2.18 1pm9B1 GLU 109 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.82 1pm9B1 GLU 109 HG2 -0.10 -0.03 0.02 -0.04 2.34 2.20 1pm9B1 GLU 109 HG3 -0.17 -0.03 0.02 -0.04 2.34 2.12 1pm9B1 LYS 110 H -0.25 0.54 -0.22 -0.55 8.42 7.94 1pm9B1 LYS 110 HA -0.08 0.01 0.44 -0.75 4.32 3.94 1pm9B1 LYS 110 HB2 -0.33 0.10 0.22 -0.04 1.87 1.82 1pm9B1 LYS 110 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.63 1pm9B1 LYS 110 HG2 -0.05 0.22 0.10 -0.04 1.46 1.69 1pm9B1 LYS 110 HG3 0.09 -0.01 0.03 -0.04 1.46 1.53 1pm9B1 LYS 110 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 1pm9B1 LYS 110 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1pm9B1 LYS 110 HE2 0.04 -0.03 0.00 -0.04 2.99 2.97 1pm9B1 LYS 110 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1pm9B1 LEU 111 H -0.43 0.69 0.00 -0.55 8.37 8.09 1pm9B1 LEU 111 HA -0.07 0.00 0.40 -0.75 4.35 3.94 1pm9B1 LEU 111 HB2 -0.35 0.00 0.04 -0.04 1.64 1.29 1pm9B1 LEU 111 HB3 -0.11 0.08 0.05 -0.04 1.64 1.62 1pm9B1 LEU 111 HG -0.07 -0.00 -0.23 -0.04 1.64 1.30 1pm9B1 LEU 111 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.77 1pm9B1 LEU 111 HD23 0.22 -0.00 -0.18 -0.04 0.89 0.89 1pm9B1 THR 112 H -0.04 0.70 -0.20 -0.55 8.28 8.19 1pm9B1 THR 112 HA -0.03 -0.01 0.39 -0.75 4.39 3.99 1pm9B1 THR 112 HB -0.02 0.11 0.13 -0.04 4.32 4.50 1pm9B1 THR 112 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.99 1pm9B1 ALA 113 H -0.05 0.57 -0.21 -0.55 8.40 8.16 1pm9B1 ALA 113 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 1pm9B1 ALA 113 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1pm9B1 ALA 114 H -0.02 0.56 -0.08 -0.55 8.40 8.31 1pm9B1 ALA 114 HA 0.02 0.02 0.34 -0.75 4.34 3.96 1pm9B1 ALA 114 HB3 0.04 0.01 0.01 -0.04 1.41 1.42 1pm9B1 SER 115 H -0.04 0.51 -0.32 -0.55 8.46 8.07 1pm9B1 SER 115 HA -0.04 0.01 0.38 -0.75 4.49 4.09 1pm9B1 SER 115 HB2 -0.12 0.08 0.11 -0.04 3.95 3.97 1pm9B1 SER 115 HB3 -0.14 -0.06 -0.05 -0.04 3.93 3.64 1pm9B1 VAL 116 H -0.06 0.69 -0.03 -0.55 8.24 8.30 1pm9B1 VAL 116 HA -0.07 0.02 0.41 -0.75 4.13 3.74 1pm9B1 VAL 116 HB -0.04 0.06 0.06 -0.04 2.12 2.16 1pm9B1 VAL 116 HG13 -0.05 -0.03 -0.03 -0.04 0.97 0.81 1pm9B1 VAL 116 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 1pm9B1 GLY 117 H -0.02 0.42 -0.45 -0.55 8.43 7.83 1pm9B1 GLY 117 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1pm9B1 GLY 117 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 1pm9B1 VAL 118 H -0.01 0.30 -0.51 -0.55 8.24 7.47 1pm9B1 VAL 118 HA 0.00 -0.06 0.33 -0.75 4.13 3.65 1pm9B1 VAL 118 HB -0.02 0.11 -0.03 -0.04 2.12 2.13 1pm9B1 VAL 118 HG13 -0.03 -0.04 -0.59 -0.04 0.97 0.27 1pm9B1 VAL 118 HG23 0.03 0.02 -0.09 -0.04 0.95 0.88 1pm9B1 GLN 119 H -0.01 0.08 0.16 -0.55 8.47 8.15 1pm9B1 GLN 119 HA -0.03 0.07 0.61 -0.75 4.36 4.26 1pm9B1 GLN 119 HB2 -0.02 -0.04 0.18 -0.04 2.15 2.23 1pm9B1 GLN 119 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.93 1pm9B1 GLN 119 HG2 -0.01 -0.00 0.03 -0.04 2.40 2.37 1pm9B1 GLN 119 HG3 -0.01 0.18 0.08 -0.04 2.39 2.60 1pm9B1 GLN 119 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 1pm9B1 GLN 119 HE22 -0.00 0.05 0.02 -0.04 7.69 7.71 1pm9B1 GLY 120 H -0.06 0.13 0.18 -0.55 8.43 8.13 1pm9B1 GLY 120 HA2 -0.13 -0.05 0.34 -0.51 4.01 3.66 1pm9B1 GLY 120 HA3 -0.13 0.07 0.65 -0.51 4.01 4.09 1pm9B1 SER 121 H -0.36 0.06 0.21 -0.55 8.46 7.83 1pm9B1 SER 121 HA -0.58 0.18 0.69 -0.75 4.49 4.03 1pm9B1 SER 121 HB2 -1.10 -0.04 0.16 -0.04 3.95 2.93 1pm9B1 SER 121 HB3 -3.17 0.01 0.11 -0.04 3.93 0.84 1pm9B1 GLY 122 H -0.31 0.15 0.07 -0.55 8.43 7.80 1pm9B1 GLY 122 HA2 0.33 0.15 0.38 -0.51 4.01 4.36 1pm9B1 GLY 122 HA3 0.08 0.16 0.45 -0.51 4.01 4.19 1pm9B1 TRP 123 H 0.38 0.63 0.33 -0.55 7.97 8.76 1pm9B1 TRP 123 HA -0.11 0.15 1.05 -0.75 4.62 4.96 1pm9B1 TRP 123 HB2 0.30 0.01 -0.05 -0.04 3.23 3.46 1pm9B1 TRP 123 HB3 -0.53 0.03 -0.11 -0.04 3.23 2.58 1pm9B1 TRP 123 HD1 0.28 0.21 -0.33 -0.04 7.22 7.34 1pm9B1 TRP 123 HE1 -0.17 -0.02 -0.08 -0.04 10.20 9.89 1pm9B1 TRP 123 HE3 -1.03 0.01 -0.32 -0.04 7.59 6.20 1pm9B1 TRP 123 HZ2 -1.42 -0.01 -0.09 -0.04 7.44 5.88 1pm9B1 TRP 123 HZ3 -1.00 0.05 -0.20 -0.04 7.13 5.94 1pm9B1 TRP 123 HH2 -1.15 0.02 -0.17 -0.04 7.19 5.85 1pm9B1 GLY 124 H -0.18 0.57 0.37 -0.55 8.43 8.65 1pm9B1 GLY 124 HA2 0.08 0.22 0.95 -0.51 4.01 4.76 1pm9B1 GLY 124 HA3 -0.07 0.03 0.35 -0.51 4.01 3.81 1pm9B1 TRP 125 H 0.25 0.66 0.37 -0.55 7.97 8.71 1pm9B1 TRP 125 HA 0.14 0.28 1.14 -0.75 4.62 5.43 1pm9B1 TRP 125 HB2 0.09 0.01 -0.12 -0.04 3.23 3.17 1pm9B1 TRP 125 HB3 0.10 -0.01 -0.24 -0.04 3.23 3.03 1pm9B1 TRP 125 HD1 0.10 0.07 -0.44 -0.04 7.22 6.90 1pm9B1 TRP 125 HE1 -0.17 0.07 -0.19 -0.04 10.20 9.87 1pm9B1 TRP 125 HE3 0.06 0.06 -0.31 -0.04 7.59 7.36 1pm9B1 TRP 125 HZ2 -1.06 0.00 -0.06 -0.04 7.44 6.28 1pm9B1 TRP 125 HZ3 -0.03 0.04 -0.31 -0.04 7.13 6.79 1pm9B1 TRP 125 HH2 -0.38 0.10 -0.03 -0.04 7.19 6.84 1pm9B1 LEU 126 H 0.45 0.75 0.38 -0.55 8.37 9.40 1pm9B1 LEU 126 HA 0.40 0.14 0.81 -0.75 4.35 4.94 1pm9B1 LEU 126 HB2 0.59 0.01 0.06 -0.04 1.64 2.27 1pm9B1 LEU 126 HB3 0.42 -0.07 0.26 -0.04 1.64 2.21 1pm9B1 LEU 126 HG 0.34 -0.00 -0.27 -0.04 1.64 1.66 1pm9B1 LEU 126 HD13 0.45 0.01 -0.04 -0.04 0.93 1.32 1pm9B1 LEU 126 HD23 0.21 -0.01 -0.08 -0.04 0.89 0.97 1pm9B1 GLY 127 H 0.31 0.85 0.29 -0.55 8.43 9.34 1pm9B1 GLY 127 HA2 0.24 0.15 0.98 -0.51 4.01 4.87 1pm9B1 GLY 127 HA3 0.16 -0.03 0.10 -0.51 4.01 3.73 1pm9B1 PHE 128 H 0.22 0.64 0.24 -0.55 8.34 8.89 1pm9B1 PHE 128 HA 0.11 0.21 1.04 -0.75 4.62 5.23 1pm9B1 PHE 128 HB2 0.16 -0.00 -0.10 -0.04 3.15 3.17 1pm9B1 PHE 128 HB3 0.05 -0.03 0.06 -0.04 3.06 3.10 1pm9B1 PHE 128 HD2 0.11 -0.07 -0.28 -0.04 7.28 7.00 1pm9B1 PHE 128 HE2 0.08 0.02 -0.28 -0.04 7.38 7.16 1pm9B1 PHE 128 HZ 0.01 0.07 -0.22 -0.04 7.32 7.14 1pm9B1 ASN 129 H -0.67 0.84 0.21 -0.55 8.53 8.37 1pm9B1 ASN 129 HA -0.24 0.10 0.71 -0.75 4.76 4.58 1pm9B1 ASN 129 HB2 -0.29 0.07 -0.06 -0.04 2.88 2.56 1pm9B1 ASN 129 HB3 -0.75 -0.03 0.12 -0.04 2.79 2.10 1pm9B1 ASN 129 HD21 -0.11 0.04 -0.04 -0.04 7.03 6.88 1pm9B1 ASN 129 HD22 -0.13 0.07 -0.07 -0.04 7.74 7.58 1pm9B1 LYS 130 H -0.14 0.28 0.14 -0.55 8.42 8.14 1pm9B1 LYS 130 HA -0.02 0.13 0.43 -0.75 4.32 4.10 1pm9B1 LYS 130 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1pm9B1 LYS 130 HB3 0.02 0.05 -0.03 -0.04 1.79 1.80 1pm9B1 LYS 130 HG2 0.28 0.04 -0.01 -0.04 1.46 1.72 1pm9B1 LYS 130 HG3 0.17 -0.00 0.02 -0.04 1.46 1.60 1pm9B1 LYS 130 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1pm9B1 LYS 130 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1pm9B1 LYS 130 HE2 0.05 0.08 0.05 -0.04 2.99 3.14 1pm9B1 LYS 130 HE3 0.06 -0.03 0.02 -0.04 2.99 3.00 1pm9B1 GLU 131 H -0.13 0.04 -0.10 -0.55 8.60 7.86 1pm9B1 GLU 131 HA -0.05 0.12 0.39 -0.75 4.29 3.99 1pm9B1 GLU 131 HB2 -0.06 0.02 0.08 -0.04 2.09 2.09 1pm9B1 GLU 131 HB3 -0.10 -0.07 0.06 -0.04 1.99 1.83 1pm9B1 GLU 131 HG2 -0.04 -0.00 -0.06 -0.04 2.34 2.20 1pm9B1 GLU 131 HG3 -0.04 0.04 -0.22 -0.04 2.34 2.08 1pm9B1 ARG 132 H -0.26 -0.00 -0.21 -0.55 8.46 7.43 1pm9B1 ARG 132 HA -0.06 0.24 0.80 -0.75 4.34 4.57 1pm9B1 ARG 132 HB2 -0.46 -0.03 -0.01 -0.04 1.90 1.36 1pm9B1 ARG 132 HB3 0.09 0.03 0.09 -0.04 1.80 1.97 1pm9B1 ARG 132 HG2 -0.02 0.07 -0.14 -0.04 1.67 1.54 1pm9B1 ARG 132 HG3 -0.09 -0.10 -0.10 -0.04 1.67 1.35 1pm9B1 ARG 132 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1pm9B1 ARG 132 HD3 0.08 0.00 -0.03 -0.04 3.22 3.23 1pm9B1 GLY 133 H -0.30 0.18 -0.40 -0.55 8.43 7.37 1pm9B1 GLY 133 HA2 -0.07 0.05 0.26 -0.51 4.01 3.74 1pm9B1 GLY 133 HA3 0.02 0.04 0.35 -0.51 4.01 3.92 1pm9B1 HIS 134 H -0.79 0.14 -0.04 -0.55 8.41 7.17 1pm9B1 HIS 134 HA 0.13 0.17 0.78 -0.75 4.63 4.95 1pm9B1 HIS 134 HB2 -0.07 -0.09 0.17 -0.04 3.26 3.23 1pm9B1 HIS 134 HB3 -0.04 0.10 -0.14 -0.04 3.20 3.08 1pm9B1 HIS 134 HD2 -0.06 0.24 -0.18 -0.04 6.97 6.91 1pm9B1 HIS 134 HE1 -0.05 -0.04 -0.06 -0.04 7.75 7.56 1pm9B1 LEU 135 H 0.17 0.13 0.15 -0.55 8.37 8.27 1pm9B1 LEU 135 HA 0.27 0.18 0.72 -0.75 4.35 4.77 1pm9B1 LEU 135 HB2 0.05 -0.01 0.02 -0.04 1.64 1.67 1pm9B1 LEU 135 HB3 0.41 0.00 0.01 -0.04 1.64 2.03 1pm9B1 LEU 135 HG 0.22 -0.02 -0.05 -0.04 1.64 1.74 1pm9B1 LEU 135 HD13 0.05 0.00 -0.20 -0.04 0.93 0.74 1pm9B1 LEU 135 HD23 0.35 0.00 -0.13 -0.04 0.89 1.07 1pm9B1 GLN 136 H 0.30 0.61 0.31 -0.55 8.47 9.14 1pm9B1 GLN 136 HA 0.31 0.11 0.67 -0.75 4.36 4.70 1pm9B1 GLN 136 HB2 0.10 0.03 -0.41 -0.04 2.15 1.83 1pm9B1 GLN 136 HB3 0.11 -0.08 -0.19 -0.04 2.02 1.82 1pm9B1 GLN 136 HG2 0.15 0.16 -0.17 -0.04 2.40 2.50 1pm9B1 GLN 136 HG3 0.17 0.02 0.07 -0.04 2.39 2.60 1pm9B1 GLN 136 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 1pm9B1 GLN 136 HE22 0.08 0.08 -0.07 -0.04 7.69 7.74 1pm9B1 ILE 137 H 0.34 0.18 0.17 -0.55 8.25 8.38 1pm9B1 ILE 137 HA 0.28 0.31 1.07 -0.75 4.18 5.09 1pm9B1 ILE 137 HB 0.21 -0.02 0.10 -0.04 1.89 2.14 1pm9B1 ILE 137 HG12 0.17 0.04 0.01 -0.04 1.49 1.68 1pm9B1 ILE 137 HG13 0.32 -0.10 -0.12 -0.04 1.21 1.27 1pm9B1 ILE 137 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 1pm9B1 ILE 137 HD13 -0.23 0.00 -0.12 -0.04 0.88 0.50 1pm9B1 ALA 138 H 0.25 0.58 0.37 -0.55 8.40 9.06 1pm9B1 ALA 138 HA 0.14 0.12 0.64 -0.75 4.34 4.49 1pm9B1 ALA 138 HB3 0.14 0.02 -0.16 -0.04 1.41 1.37 1pm9B1 ALA 139 H 0.14 0.25 0.18 -0.55 8.40 8.42 1pm9B1 ALA 139 HA 0.23 0.29 1.04 -0.75 4.34 5.15 1pm9B1 ALA 139 HB3 0.10 0.00 -0.01 -0.04 1.41 1.46 1pm9B1 CYS 140 H 0.31 0.60 0.30 -0.55 8.50 9.16 1pm9B1 CYS 140 HA 0.16 0.21 0.88 -0.75 4.58 5.07 1pm9B1 CYS 140 HB2 0.43 -0.10 -0.07 -0.04 2.97 3.18 1pm9B1 CYS 140 HB3 0.18 0.21 -0.13 -0.04 2.97 3.20 1pm9B1 PRO 141 HA 0.12 0.24 0.76 -0.51 4.44 5.05 1pm9B1 PRO 141 HB2 0.07 -0.01 0.04 -0.04 2.28 2.33 1pm9B1 PRO 141 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 1pm9B1 PRO 141 HG2 0.10 -0.06 0.09 -0.04 2.03 2.12 1pm9B1 PRO 141 HG3 0.07 0.05 0.07 -0.04 2.03 2.17 1pm9B1 PRO 141 HD2 0.11 0.10 0.18 -0.04 3.68 4.04 1pm9B1 PRO 141 HD3 0.09 0.17 0.13 -0.04 3.65 4.01 1pm9B1 ASN 142 H 0.06 0.72 0.17 -0.55 8.53 8.93 1pm9B1 ASN 142 HA 0.27 -0.07 0.18 -0.75 4.76 4.39 1pm9B1 ASN 142 HB2 0.31 0.09 -0.10 -0.04 2.88 3.14 1pm9B1 ASN 142 HB3 0.63 -0.03 0.14 -0.04 2.79 3.48 1pm9B1 ASN 142 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 1pm9B1 ASN 142 HD22 0.10 0.02 -0.07 -0.04 7.74 7.75 1pm9B1 GLN 143 H 0.52 0.07 0.16 -0.55 8.47 8.67 1pm9B1 GLN 143 HA 0.35 0.22 0.80 -0.75 4.36 4.97 1pm9B1 GLN 143 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1pm9B1 GLN 143 HB3 -0.25 -0.05 0.02 -0.04 2.02 1.70 1pm9B1 GLN 143 HG2 0.16 -0.12 -0.17 -0.04 2.40 2.23 1pm9B1 GLN 143 HG3 -1.14 0.05 0.01 -0.04 2.39 1.27 1pm9B1 GLN 143 HE21 -0.52 -0.03 -0.06 -0.04 6.97 6.32 1pm9B1 GLN 143 HE22 -1.27 -0.05 -0.08 -0.04 7.69 6.24 1pm9B1 ASP 144 H 0.22 0.42 -0.00 -0.55 8.40 8.50 1pm9B1 ASP 144 HA 0.04 0.02 0.35 -0.75 4.63 4.29 1pm9B1 ASP 144 HB2 0.12 0.09 0.08 -0.04 2.71 2.96 1pm9B1 ASP 144 HB3 0.04 0.03 -0.05 -0.04 2.70 2.68 1pm9B1 PRO 145 HA -0.29 0.08 0.48 -0.51 4.44 4.20 1pm9B1 PRO 145 HB2 -0.25 -0.13 -0.01 -0.04 2.28 1.85 1pm9B1 PRO 145 HB3 -0.23 0.11 0.16 -0.04 2.02 2.02 1pm9B1 PRO 145 HG2 -0.12 -0.12 0.03 -0.04 2.03 1.78 1pm9B1 PRO 145 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 1pm9B1 PRO 145 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 1pm9B1 PRO 145 HD3 -0.08 0.26 0.28 -0.04 3.65 4.07 1pm9B1 LEU 146 H -0.71 0.14 0.05 -0.55 8.37 7.31 1pm9B1 LEU 146 HA -0.32 0.13 0.21 -0.75 4.35 3.62 1pm9B1 LEU 146 HB2 -1.70 0.03 -0.03 -0.04 1.64 -0.10 1pm9B1 LEU 146 HB3 -0.90 -0.05 0.07 -0.04 1.64 0.72 1pm9B1 LEU 146 HG -0.27 0.05 -0.39 -0.04 1.64 0.99 1pm9B1 LEU 146 HD13 -0.13 0.01 -0.24 -0.04 0.93 0.54 1pm9B1 LEU 146 HD23 -0.29 -0.01 -0.39 -0.04 0.89 0.16 1pm9B1 GLN 147 H -0.37 0.09 -0.01 -0.55 8.47 7.62 1pm9B1 GLN 147 HA -0.15 0.11 0.29 -0.75 4.36 3.85 1pm9B1 GLN 147 HB2 -0.18 0.10 0.11 -0.04 2.15 2.13 1pm9B1 GLN 147 HB3 -0.17 -0.08 0.06 -0.04 2.02 1.78 1pm9B1 GLN 147 HG2 -0.09 -0.01 -0.28 -0.04 2.40 1.98 1pm9B1 GLN 147 HG3 -0.08 0.03 -0.21 -0.04 2.39 2.10 1pm9B1 GLN 147 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 1pm9B1 GLN 147 HE22 -0.04 0.00 -0.07 -0.04 7.69 7.54 1pm9B1 GLY 148 H -0.16 0.05 -0.24 -0.55 8.43 7.53 1pm9B1 GLY 148 HA2 -0.08 0.07 0.31 -0.51 4.01 3.80 1pm9B1 GLY 148 HA3 -0.09 0.01 0.23 -0.51 4.01 3.66 1pm9B1 THR 149 H -0.10 0.33 -0.43 -0.55 8.28 7.53 1pm9B1 THR 149 HA -0.03 0.20 1.00 -0.75 4.39 4.81 1pm9B1 THR 149 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 1pm9B1 THR 149 HG23 -0.02 -0.03 -0.12 -0.04 1.22 1.01 1pm9B1 THR 150 H -0.08 0.29 0.09 -0.55 8.28 8.03 1pm9B1 THR 150 HA -0.02 0.24 1.00 -0.75 4.39 4.86 1pm9B1 THR 150 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1pm9B1 THR 150 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.98 1pm9B1 GLY 151 H -0.07 0.43 0.22 -0.55 8.43 8.46 1pm9B1 GLY 151 HA2 -0.05 0.08 0.36 -0.51 4.01 3.89 1pm9B1 GLY 151 HA3 -0.04 0.09 0.58 -0.51 4.01 4.13 1pm9B1 LEU 152 H -0.07 0.05 -0.55 -0.55 8.37 7.25 1pm9B1 LEU 152 HA -0.04 0.15 0.53 -0.75 4.35 4.24 1pm9B1 LEU 152 HB2 -0.06 -0.06 -0.23 -0.04 1.64 1.24 1pm9B1 LEU 152 HB3 0.00 -0.03 -0.29 -0.04 1.64 1.29 1pm9B1 LEU 152 HG -0.02 0.08 -0.21 -0.04 1.64 1.44 1pm9B1 LEU 152 HD13 0.05 0.00 -0.29 -0.04 0.93 0.66 1pm9B1 LEU 152 HD23 -0.05 -0.01 -0.27 -0.04 0.89 0.51 1pm9B1 ILE 153 H 0.05 0.55 0.28 -0.55 8.25 8.59 1pm9B1 ILE 153 HA -0.06 0.12 0.62 -0.75 4.18 4.11 1pm9B1 ILE 153 HB 0.18 -0.10 0.16 -0.04 1.89 2.09 1pm9B1 ILE 153 HG12 0.08 0.01 0.10 -0.04 1.49 1.64 1pm9B1 ILE 153 HG13 0.09 0.03 0.02 -0.04 1.21 1.31 1pm9B1 ILE 153 HG23 0.03 0.04 -0.13 -0.04 0.93 0.82 1pm9B1 ILE 153 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 1pm9B1 PRO 154 HA 0.01 0.04 0.47 -0.51 4.44 4.44 1pm9B1 PRO 154 HB2 -0.26 0.06 -0.12 -0.04 2.28 1.92 1pm9B1 PRO 154 HB3 -1.09 -0.07 0.01 -0.04 2.02 0.83 1pm9B1 PRO 154 HG2 -0.14 0.10 0.11 -0.04 2.03 2.06 1pm9B1 PRO 154 HG3 -0.38 -0.02 0.06 -0.04 2.03 1.64 1pm9B1 PRO 154 HD2 -0.13 0.12 0.24 -0.04 3.68 3.86 1pm9B1 PRO 154 HD3 -0.30 0.08 0.23 -0.04 3.65 3.61 1pm9B1 LEU 155 H 0.33 0.51 0.39 -0.55 8.37 9.06 1pm9B1 LEU 155 HA 0.19 0.17 0.85 -0.75 4.35 4.81 1pm9B1 LEU 155 HB2 0.30 0.03 0.02 -0.04 1.64 1.95 1pm9B1 LEU 155 HB3 0.24 -0.04 -0.02 -0.04 1.64 1.78 1pm9B1 LEU 155 HG 0.26 0.03 -0.23 -0.04 1.64 1.67 1pm9B1 LEU 155 HD13 0.32 -0.02 -0.25 -0.04 0.93 0.94 1pm9B1 LEU 155 HD23 0.19 0.04 -0.37 -0.04 0.89 0.71 1pm9B1 LEU 156 H 0.42 0.41 0.31 -0.55 8.37 8.96 1pm9B1 LEU 156 HA 0.18 0.19 0.78 -0.75 4.35 4.74 1pm9B1 LEU 156 HB2 0.15 0.05 -0.06 -0.04 1.64 1.73 1pm9B1 LEU 156 HB3 0.33 -0.09 0.08 -0.04 1.64 1.92 1pm9B1 LEU 156 HG 0.05 -0.03 -0.43 -0.04 1.64 1.19 1pm9B1 LEU 156 HD13 -0.13 0.00 0.02 -0.04 0.93 0.79 1pm9B1 LEU 156 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1pm9B1 GLY 157 H -0.01 0.25 0.12 -0.55 8.43 8.24 1pm9B1 GLY 157 HA2 -0.89 0.32 1.16 -0.51 4.01 4.09 1pm9B1 GLY 157 HA3 -1.91 -0.01 0.29 -0.51 4.01 1.86 1pm9B1 ILE 158 H -0.47 0.75 0.29 -0.55 8.25 8.28 1pm9B1 ILE 158 HA -0.16 0.18 0.91 -0.75 4.18 4.35 1pm9B1 ILE 158 HB -0.28 -0.07 0.12 -0.04 1.89 1.63 1pm9B1 ILE 158 HG12 -0.38 0.08 -0.13 -0.04 1.49 1.01 1pm9B1 ILE 158 HG13 -0.26 -0.06 -0.41 -0.04 1.21 0.44 1pm9B1 ILE 158 HG23 -0.37 0.01 -0.22 -0.04 0.93 0.31 1pm9B1 ILE 158 HD13 -0.57 0.00 -0.15 -0.04 0.88 0.12 1pm9B1 ASP 159 H -1.08 0.19 0.06 -0.55 8.40 7.03 1pm9B1 ASP 159 HA -2.13 0.10 0.64 -0.75 4.63 2.49 1pm9B1 ASP 159 HB2 -2.60 0.03 0.08 -0.04 2.71 0.19 1pm9B1 ASP 159 HB3 -0.88 0.03 0.17 -0.04 2.70 1.98 1pm9B1 VAL 160 H -0.50 0.61 0.41 -0.55 8.24 8.21 1pm9B1 VAL 160 HA 0.13 0.24 1.02 -0.75 4.13 4.75 1pm9B1 VAL 160 HB 0.03 0.02 0.14 -0.04 2.12 2.26 1pm9B1 VAL 160 HG13 -0.07 0.02 -0.24 -0.04 0.97 0.64 1pm9B1 VAL 160 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.66 1pm9B1 TRP 161 H -0.14 0.06 -0.04 -0.55 7.97 7.31 1pm9B1 TRP 161 HA -0.25 0.06 0.61 -0.75 4.62 4.28 1pm9B1 TRP 161 HB2 -0.84 0.02 0.09 -0.04 3.23 2.45 1pm9B1 TRP 161 HB3 -0.94 -0.15 0.04 -0.04 3.23 2.14 1pm9B1 TRP 161 HD1 -0.47 0.18 0.11 -0.04 7.22 7.01 1pm9B1 TRP 161 HE1 0.28 0.72 -0.14 -0.04 10.20 11.02 1pm9B1 TRP 161 HE3 0.10 -0.10 0.03 -0.04 7.59 7.59 1pm9B1 TRP 161 HZ2 0.40 -0.09 -0.21 -0.04 7.44 7.50 1pm9B1 TRP 161 HZ3 0.30 0.01 -0.00 -0.04 7.13 7.40 1pm9B1 TRP 161 HH2 0.64 0.02 -0.03 -0.04 7.19 7.78 1pm9B1 GLU 162 H -0.23 0.16 0.16 -0.55 8.60 8.14 1pm9B1 GLU 162 HA -1.10 0.19 0.35 -0.75 4.29 2.98 1pm9B1 GLU 162 HB2 -0.23 -0.02 0.10 -0.04 2.09 1.90 1pm9B1 GLU 162 HB3 -0.29 -0.01 0.06 -0.04 1.99 1.71 1pm9B1 GLU 162 HG2 -0.07 0.10 0.03 -0.04 2.34 2.36 1pm9B1 GLU 162 HG3 -0.17 0.02 0.09 -0.04 2.34 2.24 1pm9B1 HIS 163 H -0.26 0.10 -0.24 -0.55 8.41 7.46 1pm9B1 HIS 163 HA -0.12 0.04 0.35 -0.75 4.63 4.15 1pm9B1 HIS 163 HB2 -0.09 0.04 0.05 -0.04 3.26 3.22 1pm9B1 HIS 163 HB3 0.01 0.01 0.06 -0.04 3.20 3.23 1pm9B1 HIS 163 HD2 -0.77 0.08 -0.41 -0.04 6.97 5.83 1pm9B1 HIS 163 HE1 -0.78 0.05 -0.02 -0.04 7.75 6.95 1pm9B1 ALA 164 H -0.45 0.35 -0.56 -0.55 8.40 7.20 1pm9B1 ALA 164 HA -0.18 0.08 0.45 -0.75 4.34 3.93 1pm9B1 ALA 164 HB3 -0.15 0.05 0.01 -0.04 1.41 1.28 1pm9B1 TYR 165 H -0.51 0.26 -0.25 -0.55 8.29 7.24 1pm9B1 TYR 165 HA -0.12 0.11 0.74 -0.75 4.56 4.53 1pm9B1 TYR 165 HB2 -0.24 -0.07 0.05 -0.04 3.06 2.75 1pm9B1 TYR 165 HB3 -1.69 0.14 -0.29 -0.04 2.98 1.09 1pm9B1 TYR 165 HD2 -0.32 0.01 -0.36 -0.04 7.15 6.43 1pm9B1 TYR 165 HE2 -0.01 0.14 -0.19 -0.04 6.85 6.75 1pm9B1 PHE 166 H -0.31 0.74 0.25 -0.55 8.34 8.46 1pm9B1 PHE 166 HA 0.03 0.24 0.34 -0.75 4.62 4.48 1pm9B1 PHE 166 HB2 -0.32 0.08 0.12 -0.04 3.15 2.99 1pm9B1 PHE 166 HB3 -0.13 -0.07 0.02 -0.04 3.06 2.84 1pm9B1 PHE 166 HD2 -0.04 0.06 -0.20 -0.04 7.28 7.06 1pm9B1 PHE 166 HE2 0.00 0.02 -0.12 -0.04 7.38 7.24 1pm9B1 PHE 166 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1pm9B1 LEU 167 H 0.08 0.13 -0.13 -0.55 8.37 7.91 1pm9B1 LEU 167 HA 0.06 0.06 0.33 -0.75 4.35 4.05 1pm9B1 LEU 167 HB2 0.01 -0.04 -0.00 -0.04 1.64 1.56 1pm9B1 LEU 167 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 1pm9B1 LEU 167 HG 0.05 0.00 0.01 -0.04 1.64 1.66 1pm9B1 LEU 167 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 1pm9B1 LEU 167 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 1pm9B1 GLN 168 H -0.05 0.12 -0.40 -0.55 8.47 7.60 1pm9B1 GLN 168 HA -0.20 0.16 0.78 -0.75 4.36 4.36 1pm9B1 GLN 168 HB2 -0.14 -0.18 0.02 -0.04 2.15 1.81 1pm9B1 GLN 168 HB3 -0.37 0.11 0.10 -0.04 2.02 1.82 1pm9B1 GLN 168 HG2 -0.80 0.07 -0.10 -0.04 2.40 1.53 1pm9B1 GLN 168 HG3 -0.27 -0.05 0.03 -0.04 2.39 2.07 1pm9B1 GLN 168 HE21 -0.00 0.32 -0.14 -0.04 6.97 7.10 1pm9B1 GLN 168 HE22 -0.27 -0.04 -0.01 -0.04 7.69 7.33 1pm9B1 TYR 169 H 0.05 0.69 0.18 -0.55 8.29 8.66 1pm9B1 TYR 169 HA -0.04 0.19 0.85 -0.75 4.56 4.81 1pm9B1 TYR 169 HB2 0.08 0.06 -0.06 -0.04 3.06 3.10 1pm9B1 TYR 169 HB3 -0.00 0.02 0.04 -0.04 2.98 2.99 1pm9B1 TYR 169 HD2 0.06 -0.01 0.02 -0.04 7.15 7.19 1pm9B1 TYR 169 HE2 0.13 0.05 0.04 -0.04 6.85 7.03 1pm9B1 LYS 170 H -0.28 0.49 -0.08 -0.55 8.42 7.99 1pm9B1 LYS 170 HA -1.57 0.08 0.33 -0.75 4.32 2.41 1pm9B1 LYS 170 HB2 -0.17 0.11 0.08 -0.04 1.87 1.85 1pm9B1 LYS 170 HB3 -0.35 -0.09 0.20 -0.04 1.79 1.50 1pm9B1 LYS 170 HG2 -0.20 0.07 -0.32 -0.04 1.46 0.97 1pm9B1 LYS 170 HG3 -0.17 -0.03 -0.05 -0.04 1.46 1.17 1pm9B1 LYS 170 HD2 -0.59 -0.10 0.00 -0.04 1.69 0.97 1pm9B1 LYS 170 HD3 -0.55 0.34 0.00 -0.04 1.68 1.44 1pm9B1 LYS 170 HE2 -0.10 -0.07 -0.01 -0.04 2.99 2.76 1pm9B1 LYS 170 HE3 -0.10 -0.05 -0.00 -0.04 2.99 2.80 1pm9B1 ASN 171 H -0.09 0.13 0.19 -0.55 8.53 8.22 1pm9B1 ASN 171 HA 0.29 0.15 0.63 -0.75 4.76 5.08 1pm9B1 ASN 171 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 1pm9B1 ASN 171 HB3 0.12 0.02 0.18 -0.04 2.79 3.08 1pm9B1 ASN 171 HD21 0.28 -0.01 -0.01 -0.04 7.03 7.25 1pm9B1 ASN 171 HD22 0.22 0.03 0.04 -0.04 7.74 7.99 1pm9B1 VAL 172 H 0.03 0.51 -0.22 -0.55 8.24 8.01 1pm9B1 VAL 172 HA -0.01 0.12 0.64 -0.75 4.13 4.13 1pm9B1 VAL 172 HB 0.06 0.10 0.26 -0.04 2.12 2.50 1pm9B1 VAL 172 HG13 -0.00 -0.08 0.04 -0.04 0.97 0.89 1pm9B1 VAL 172 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 1pm9B1 ARG 173 H -0.08 0.52 -0.00 -0.55 8.46 8.34 1pm9B1 ARG 173 HA -0.63 0.02 0.28 -0.75 4.34 3.25 1pm9B1 ARG 173 HB2 -0.20 0.08 0.10 -0.04 1.90 1.83 1pm9B1 ARG 173 HB3 -0.15 0.05 0.08 -0.04 1.80 1.74 1pm9B1 ARG 173 HG2 -0.25 -0.11 -0.10 -0.04 1.67 1.17 1pm9B1 ARG 173 HG3 -0.76 -0.03 -0.01 -0.04 1.67 0.83 1pm9B1 ARG 173 HD2 -0.09 0.04 0.05 -0.04 3.22 3.18 1pm9B1 ARG 173 HD3 -0.08 0.04 -0.10 -0.04 3.22 3.03 1pm9B1 PRO 174 HA -0.12 0.07 0.41 -0.51 4.44 4.29 1pm9B1 PRO 174 HB2 -0.05 0.01 -0.02 -0.04 2.28 2.18 1pm9B1 PRO 174 HB3 -0.05 0.04 0.04 -0.04 2.02 2.01 1pm9B1 PRO 174 HG2 -0.04 0.06 0.04 -0.04 2.03 2.04 1pm9B1 PRO 174 HG3 -0.06 0.09 0.03 -0.04 2.03 2.05 1pm9B1 PRO 174 HD2 -0.06 0.02 -0.00 -0.04 3.68 3.60 1pm9B1 PRO 174 HD3 -0.08 0.17 0.14 -0.04 3.65 3.83 1pm9B1 ASP 175 H -0.10 0.37 -0.33 -0.55 8.40 7.79 1pm9B1 ASP 175 HA -0.08 0.05 0.50 -0.75 4.63 4.34 1pm9B1 ASP 175 HB2 0.02 0.20 0.13 -0.04 2.71 3.02 1pm9B1 ASP 175 HB3 0.08 -0.00 0.02 -0.04 2.70 2.76 1pm9B1 TYR 176 H -0.34 0.34 -0.14 -0.55 8.29 7.61 1pm9B1 TYR 176 HA -1.22 0.07 0.50 -0.75 4.56 3.15 1pm9B1 TYR 176 HB2 -0.51 -0.05 0.08 -0.04 3.06 2.53 1pm9B1 TYR 176 HB3 -0.59 0.17 0.19 -0.04 2.98 2.71 1pm9B1 TYR 176 HD2 -0.30 0.01 0.00 -0.04 7.15 6.82 1pm9B1 TYR 176 HE2 0.01 0.09 -0.03 -0.04 6.85 6.88 1pm9B1 LEU 177 H -0.32 0.52 -0.09 -0.55 8.37 7.94 1pm9B1 LEU 177 HA -0.70 0.03 0.36 -0.75 4.35 3.28 1pm9B1 LEU 177 HB2 -0.21 0.05 0.10 -0.04 1.64 1.55 1pm9B1 LEU 177 HB3 -0.11 -0.01 -0.08 -0.04 1.64 1.40 1pm9B1 LEU 177 HG -0.17 0.05 -0.00 -0.04 1.64 1.48 1pm9B1 LEU 177 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.48 1pm9B1 LEU 177 HD23 -0.37 0.01 -0.14 -0.04 0.89 0.35 1pm9B1 LYS 178 H -0.15 0.38 -0.33 -0.55 8.42 7.77 1pm9B1 LYS 178 HA 0.26 0.02 0.43 -0.75 4.32 4.27 1pm9B1 LYS 178 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1pm9B1 LYS 178 HB3 -0.02 0.10 0.15 -0.04 1.79 1.98 1pm9B1 LYS 178 HG2 0.08 0.01 -0.17 -0.04 1.46 1.33 1pm9B1 LYS 178 HG3 0.08 -0.05 0.05 -0.04 1.46 1.49 1pm9B1 LYS 178 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1pm9B1 LYS 178 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1pm9B1 LYS 178 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1pm9B1 LYS 178 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1pm9B1 ALA 179 H -0.17 0.45 -0.19 -0.55 8.40 7.95 1pm9B1 ALA 179 HA 0.09 0.03 0.54 -0.75 4.34 4.24 1pm9B1 ALA 179 HB3 0.13 0.01 0.16 -0.04 1.41 1.67 1pm9B1 ILE 180 H -0.34 0.58 -0.11 -0.55 8.25 7.84 1pm9B1 ILE 180 HA -0.13 0.02 0.29 -0.75 4.18 3.62 1pm9B1 ILE 180 HB -0.59 0.13 0.09 -0.04 1.89 1.48 1pm9B1 ILE 180 HG12 -0.30 -0.04 -0.03 -0.04 1.49 1.07 1pm9B1 ILE 180 HG13 -0.11 -0.02 0.03 -0.04 1.21 1.06 1pm9B1 ILE 180 HG23 -0.90 0.05 -0.08 -0.04 0.93 -0.04 1pm9B1 ILE 180 HD13 -0.11 0.00 -0.01 -0.04 0.88 0.72 1pm9B1 TRP 181 H -0.09 0.34 -0.49 -0.55 7.97 7.18 1pm9B1 TRP 181 HA 0.04 0.02 0.41 -0.75 4.62 4.33 1pm9B1 TRP 181 HB2 -0.00 0.15 0.04 -0.04 3.23 3.38 1pm9B1 TRP 181 HB3 0.16 -0.06 0.07 -0.04 3.23 3.35 1pm9B1 TRP 181 HD1 -0.09 0.05 0.11 -0.04 7.22 7.24 1pm9B1 TRP 181 HE1 -0.17 -0.06 -0.11 -0.04 10.20 9.82 1pm9B1 TRP 181 HE3 0.49 0.00 0.03 -0.04 7.59 8.07 1pm9B1 TRP 181 HZ2 -0.28 0.06 -0.01 -0.04 7.44 7.17 1pm9B1 TRP 181 HZ3 0.79 -0.03 -0.06 -0.04 7.13 7.79 1pm9B1 TRP 181 HH2 -0.29 -0.03 -0.08 -0.04 7.19 6.75 1pm9B1 ASN 182 H -0.05 0.53 -0.36 -0.55 8.53 8.10 1pm9B1 ASN 182 HA 0.02 -0.03 0.61 -0.75 4.76 4.61 1pm9B1 ASN 182 HB2 -1.00 0.17 0.10 -0.04 2.88 2.11 1pm9B1 ASN 182 HB3 -0.57 -0.02 0.12 -0.04 2.79 2.28 1pm9B1 ASN 182 HD21 0.05 -0.05 0.05 -0.04 7.03 7.03 1pm9B1 ASN 182 HD22 -0.18 0.15 0.19 -0.04 7.74 7.85 1pm9B1 VAL 183 H -0.08 0.42 -0.37 -0.55 8.24 7.66 1pm9B1 VAL 183 HA -0.06 0.32 0.81 -0.75 4.13 4.44 1pm9B1 VAL 183 HB -0.11 -0.15 0.15 -0.04 2.12 1.97 1pm9B1 VAL 183 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1pm9B1 VAL 183 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.81 1pm9B1 ILE 184 H -0.06 0.22 -0.08 -0.55 8.25 7.78 1pm9B1 ILE 184 HA -0.32 0.27 0.68 -0.75 4.18 4.05 1pm9B1 ILE 184 HB -0.47 0.01 0.16 -0.04 1.89 1.55 1pm9B1 ILE 184 HG12 -0.08 0.12 0.13 -0.04 1.49 1.62 1pm9B1 ILE 184 HG13 0.03 -0.07 0.00 -0.04 1.21 1.13 1pm9B1 ILE 184 HG23 -1.53 -0.03 -0.17 -0.04 0.93 -0.84 1pm9B1 ILE 184 HD13 -0.36 -0.01 -0.07 -0.04 0.88 0.40 1pm9B1 ASN 185 H -0.28 1.07 0.26 -0.55 8.53 9.04 1pm9B1 ASN 185 HA -0.10 0.07 0.67 -0.75 4.76 4.64 1pm9B1 ASN 185 HB2 -0.05 0.10 -0.41 -0.04 2.88 2.48 1pm9B1 ASN 185 HB3 -0.06 0.13 0.08 -0.04 2.79 2.90 1pm9B1 ASN 185 HD21 0.05 -0.07 0.01 -0.04 7.03 6.98 1pm9B1 ASN 185 HD22 0.06 0.29 0.00 -0.04 7.74 8.05 1pm9B1 TRP 186 H -0.07 0.43 0.07 -0.55 7.97 7.85 1pm9B1 TRP 186 HA 0.06 0.06 0.38 -0.75 4.62 4.37 1pm9B1 TRP 186 HB2 -0.01 0.09 0.05 -0.04 3.23 3.32 1pm9B1 TRP 186 HB3 -0.03 -0.12 0.07 -0.04 3.23 3.11 1pm9B1 TRP 186 HD1 0.02 0.33 -0.13 -0.04 7.22 7.39 1pm9B1 TRP 186 HE1 0.22 0.21 -0.06 -0.04 10.20 10.53 1pm9B1 TRP 186 HE3 0.05 -0.10 -0.01 -0.04 7.59 7.49 1pm9B1 TRP 186 HZ2 0.89 0.03 -0.00 -0.04 7.44 8.32 1pm9B1 TRP 186 HZ3 0.17 -0.03 -0.07 -0.04 7.13 7.16 1pm9B1 TRP 186 HH2 0.98 -0.01 -0.06 -0.04 7.19 8.06 1pm9B1 GLU 187 H 0.12 0.14 -0.32 -0.55 8.60 8.00 1pm9B1 GLU 187 HA 0.12 0.04 0.47 -0.75 4.29 4.17 1pm9B1 GLU 187 HB2 0.07 0.05 0.03 -0.04 2.09 2.19 1pm9B1 GLU 187 HB3 0.07 0.03 0.01 -0.04 1.99 2.06 1pm9B1 GLU 187 HG2 0.08 -0.03 0.00 -0.04 2.34 2.35 1pm9B1 GLU 187 HG3 0.10 -0.00 0.01 -0.04 2.34 2.41 1pm9B1 ASN 188 H 0.05 0.27 -0.18 -0.55 8.53 8.13 1pm9B1 ASN 188 HA 0.07 0.04 0.51 -0.75 4.76 4.62 1pm9B1 ASN 188 HB2 0.05 0.02 0.17 -0.04 2.88 3.07 1pm9B1 ASN 188 HB3 0.02 0.15 0.22 -0.04 2.79 3.14 1pm9B1 ASN 188 HD21 0.06 -0.02 0.00 -0.04 7.03 7.03 1pm9B1 ASN 188 HD22 0.06 -0.05 0.06 -0.04 7.74 7.77 1pm9B1 VAL 189 H 0.07 0.40 -0.03 -0.55 8.24 8.13 1pm9B1 VAL 189 HA 0.14 0.22 0.41 -0.75 4.13 4.15 1pm9B1 VAL 189 HB 0.36 -0.00 0.08 -0.04 2.12 2.52 1pm9B1 VAL 189 HG13 0.31 -0.03 -0.17 -0.04 0.97 1.04 1pm9B1 VAL 189 HG23 -0.07 0.10 0.01 -0.04 0.95 0.95 1pm9B1 THR 190 H 0.18 0.49 -0.37 -0.55 8.28 8.03 1pm9B1 THR 190 HA 0.18 -0.06 0.38 -0.75 4.39 4.14 1pm9B1 THR 190 HB 0.12 0.21 0.19 -0.04 4.32 4.79 1pm9B1 THR 190 HG23 0.11 -0.04 -0.10 -0.04 1.22 1.15 1pm9B1 GLU 191 H 0.10 0.46 -0.20 -0.55 8.60 8.41 1pm9B1 GLU 191 HA 0.05 -0.03 0.46 -0.75 4.29 4.01 1pm9B1 GLU 191 HB2 0.06 0.17 0.22 -0.04 2.09 2.50 1pm9B1 GLU 191 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 1pm9B1 GLU 191 HG2 0.04 -0.07 0.05 -0.04 2.34 2.31 1pm9B1 GLU 191 HG3 0.06 0.09 0.12 -0.04 2.34 2.56 1pm9B1 ARG 192 H 0.10 0.53 -0.12 -0.55 8.46 8.42 1pm9B1 ARG 192 HA 0.04 0.03 0.39 -0.75 4.34 4.04 1pm9B1 ARG 192 HB2 0.13 0.07 0.19 -0.04 1.90 2.25 1pm9B1 ARG 192 HB3 0.09 0.07 0.09 -0.04 1.80 2.00 1pm9B1 ARG 192 HG2 0.06 -0.07 0.03 -0.04 1.67 1.65 1pm9B1 ARG 192 HG3 0.08 0.09 0.07 -0.04 1.67 1.87 1pm9B1 ARG 192 HD2 0.12 0.14 0.02 -0.04 3.22 3.45 1pm9B1 ARG 192 HD3 0.11 0.10 0.02 -0.04 3.22 3.42 1pm9B1 TYR 193 H 0.19 0.42 -0.29 -0.55 8.29 8.07 1pm9B1 TYR 193 HA -0.10 0.04 0.38 -0.75 4.56 4.13 1pm9B1 TYR 193 HB2 0.04 0.02 0.05 -0.04 3.06 3.13 1pm9B1 TYR 193 HB3 0.00 0.10 0.22 -0.04 2.98 3.26 1pm9B1 TYR 193 HD2 -0.08 0.00 -0.06 -0.04 7.15 6.96 1pm9B1 TYR 193 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.60 1pm9B1 MET 194 H 0.06 0.80 0.10 -0.55 8.47 8.88 1pm9B1 MET 194 HA -0.35 -0.06 0.38 -0.75 4.52 3.73 1pm9B1 MET 194 HB2 -0.02 0.13 0.12 -0.04 2.15 2.35 1pm9B1 MET 194 HB3 -0.06 -0.04 0.05 -0.04 2.03 1.93 1pm9B1 MET 194 HG2 0.11 0.29 0.13 -0.04 2.63 3.12 1pm9B1 MET 194 HG3 0.03 -0.05 0.01 -0.04 2.56 2.51 1pm9B1 MET 194 HE3 0.05 -0.03 0.04 -0.04 2.10 2.11 1pm9B1 ALA 195 H -0.08 0.38 -0.71 -0.55 8.40 7.44 1pm9B1 ALA 195 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 1pm9B1 ALA 195 HB3 -0.04 0.05 0.08 -0.04 1.41 1.47 1pm9B1 CYS 196 H -0.33 0.72 -0.34 -0.55 8.50 8.00 1pm9B1 CYS 196 HA -0.12 0.14 0.81 -0.75 4.58 4.64 1pm9B1 CYS 196 HB2 -0.92 0.05 0.08 -0.04 2.97 2.14 1pm9B1 CYS 196 HB3 -0.41 -0.07 -0.06 -0.04 2.97 2.40 1pm9B1 LYS 197 H -0.52 0.25 0.01 -0.55 8.42 7.61 1pm9B1 LYS 197 HA -0.22 0.03 0.31 -0.75 4.32 3.68 1pm9B1 LYS 197 HB2 -0.26 0.13 0.08 -0.04 1.87 1.78 1pm9B1 LYS 197 HB3 -0.17 -0.02 0.03 -0.04 1.79 1.58 1pm9B1 LYS 197 HG2 -0.42 0.01 0.00 -0.04 1.46 1.02 1pm9B1 LYS 197 HG3 -0.91 0.05 -0.02 -0.04 1.46 0.54 1pm9B1 LYS 197 HD2 -0.39 -0.09 -0.06 -0.04 1.69 1.11 1pm9B1 LYS 197 HD3 -0.22 0.01 0.01 -0.04 1.68 1.43 1pm9B1 LYS 197 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.85 1pm9B1 LYS 197 HE3 -0.08 0.05 -0.00 -0.04 2.99 2.91 1pm9B1 LYS 198 H -0.15 0.15 -0.83 -0.55 8.42 7.04 1pm9B1 LYS 198 HA -0.06 0.00 0.17 -0.75 4.32 3.68 1pm9B1 LYS 198 HB2 -0.07 -0.04 -0.03 -0.04 1.87 1.70 1pm9B1 LYS 198 HB3 -0.07 0.21 -0.15 -0.04 1.79 1.73 1pm9B1 LYS 198 HG2 -0.03 0.02 0.00 -0.04 1.46 1.41 1pm9B1 LYS 198 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.35 1pm9B1 LYS 198 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 1pm9B1 LYS 198 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.55 1pm9B1 LYS 198 HE2 -0.04 0.21 0.05 -0.04 2.99 3.17 1pm9B1 LYS 198 HE3 -0.03 -0.06 0.03 -0.04 2.99 2.88