============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 30 0.840 -9.622 61.758 187.980 -99.200 -91.000 TYR 31 0.840 -11.203 61.653 180.996 -99.200 -91.000 TYR 33 0.840 -8.962 55.626 179.114 -99.200 -91.000 TRP 34 1.040 -15.861 51.133 176.716 -99.200 -91.000 TRP6 34 1.020 -17.214 49.426 177.561 -99.200 -91.000 TYR 35 0.840 -7.890 48.863 176.643 -99.200 -91.000 TYR 48 0.840 -8.988 58.797 172.500 -99.200 -91.000 PHE 61 1.000 -16.632 48.513 167.287 -99.200 -91.000 TYR 70 0.840 -18.160 55.660 182.743 -99.200 -91.000 TYR 85 0.840 -16.129 44.100 171.875 -99.200 -91.000 TYR 86 0.840 -10.915 41.862 178.387 -99.200 -91.000 TRP 90 1.040 -6.291 58.024 185.364 -99.200 -91.000 TRP6 90 1.020 -6.402 60.162 184.479 -99.200 -91.000 TYR 93 0.840 -0.877 54.421 191.169 -99.200 -91.000 PHE 98 1.000 -6.985 46.636 181.819 -99.200 -91.000 PHE 118 1.000 -11.471 9.013 165.606 -99.200 -91.000 PHE 135 1.000 -11.307 13.987 167.561 -99.200 -91.000 PHE 139 1.000 -21.458 20.817 170.126 -99.200 -91.000 TYR 140 0.840 -25.387 28.523 167.809 -99.200 -91.000 TRP 148 1.040 -16.799 9.045 177.313 -99.200 -91.000 TRP6 148 1.020 -15.668 7.715 175.761 -99.200 -91.000 TRP 163 1.040 -16.815 21.656 176.035 -99.200 -91.000 TRP6 163 1.020 -15.798 21.268 178.117 -99.200 -91.000 TYR 173 0.840 -20.382 27.384 170.390 -99.200 -91.000 TYR 186 0.840 -8.548 -0.715 175.106 -99.200 -91.000 HIS 189 0.900 -14.261 -3.027 181.613 -99.200 -91.000 TYR 192 0.840 -13.555 0.431 176.121 -99.200 -91.000 HIS 198 0.900 -27.007 20.327 169.975 -99.200 -91.000 PHE 209 1.000 -13.096 0.640 170.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bafL1 GLN 1 HE21 0.03 -0.05 0.06 -0.04 6.97 6.97 1bafL1 GLN 1 HE22 0.06 -0.01 0.04 -0.04 7.69 7.73 1bafL1 GLN 1 HA 0.00 -0.08 0.21 -0.75 4.36 3.74 1bafL1 GLN 1 HB2 -0.00 -0.04 0.18 -0.04 2.15 2.24 1bafL1 GLN 1 HB3 -0.00 -0.08 -0.02 -0.04 2.02 1.87 1bafL1 GLN 1 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 1bafL1 GLN 1 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 1bafL1 ILE 2 H -0.02 0.15 0.02 -0.55 8.25 7.85 1bafL1 ILE 2 HA -0.01 -0.07 0.26 -0.75 4.18 3.61 1bafL1 ILE 2 HB -0.04 0.00 0.03 -0.04 1.89 1.85 1bafL1 ILE 2 HG12 -0.04 -0.03 -0.26 -0.04 1.49 1.12 1bafL1 ILE 2 HG13 -0.02 -0.07 -0.11 -0.04 1.21 0.96 1bafL1 ILE 2 HG23 -0.05 -0.00 0.03 -0.04 0.93 0.87 1bafL1 ILE 2 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.64 1bafL1 VAL 3 H -0.00 0.07 0.19 -0.55 8.24 7.95 1bafL1 VAL 3 HA 0.01 0.11 0.47 -0.75 4.13 3.96 1bafL1 VAL 3 HB 0.01 -0.08 0.17 -0.04 2.12 2.18 1bafL1 VAL 3 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1bafL1 VAL 3 HG23 0.01 0.07 0.05 -0.04 0.95 1.04 1bafL1 LEU 4 H 0.02 0.24 0.13 -0.55 8.37 8.21 1bafL1 LEU 4 HA 0.01 0.30 0.93 -0.75 4.35 4.83 1bafL1 LEU 4 HB2 0.01 0.07 -0.10 -0.04 1.64 1.58 1bafL1 LEU 4 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 1bafL1 LEU 4 HG -0.09 -0.04 -0.28 -0.04 1.64 1.20 1bafL1 LEU 4 HD13 -0.04 0.04 -0.26 -0.04 0.93 0.63 1bafL1 LEU 4 HD23 -0.08 -0.03 -0.34 -0.04 0.89 0.39 1bafL1 THR 5 H 0.03 0.71 0.26 -0.55 8.28 8.74 1bafL1 THR 5 HA 0.05 0.14 1.10 -0.75 4.39 4.92 1bafL1 THR 5 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 1bafL1 THR 5 HG23 0.03 0.00 0.00 -0.04 1.22 1.22 1bafL1 GLN 6 H 0.06 0.14 0.20 -0.55 8.47 8.33 1bafL1 GLN 6 HE21 0.24 0.34 0.06 -0.04 6.97 7.57 1bafL1 GLN 6 HE22 0.34 0.11 -0.13 -0.04 7.69 7.97 1bafL1 GLN 6 HA 0.10 0.23 1.09 -0.75 4.36 5.03 1bafL1 GLN 6 HB2 0.09 0.02 0.02 -0.04 2.15 2.23 1bafL1 GLN 6 HB3 0.14 0.12 -0.02 -0.04 2.02 2.22 1bafL1 GLN 6 HG2 0.08 0.07 -0.03 -0.04 2.40 2.48 1bafL1 GLN 6 HG3 0.07 -0.08 -0.10 -0.04 2.39 2.23 1bafL1 SER 7 H 0.12 0.61 0.30 -0.55 8.46 8.94 1bafL1 SER 7 HA 0.06 0.07 0.78 -0.75 4.49 4.65 1bafL1 SER 7 HB2 0.06 -0.02 -0.01 -0.04 3.95 3.94 1bafL1 SER 7 HB3 0.05 0.02 -0.11 -0.04 3.93 3.85 1bafL1 PRO 8 HA 0.04 0.06 0.40 -0.51 4.44 4.44 1bafL1 PRO 8 HB2 0.03 0.05 -0.12 -0.04 2.28 2.21 1bafL1 PRO 8 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 1bafL1 PRO 8 HG2 0.02 0.06 0.09 -0.04 2.03 2.15 1bafL1 PRO 8 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1bafL1 PRO 8 HD2 0.04 0.04 0.23 -0.04 3.68 3.95 1bafL1 PRO 8 HD3 0.03 0.27 0.75 -0.04 3.65 4.66 1bafL1 ALA 9 H 0.03 0.10 0.18 -0.55 8.40 8.17 1bafL1 ALA 9 HA 0.05 0.25 0.87 -0.75 4.34 4.75 1bafL1 ALA 9 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1bafL1 ILE 10 H 0.03 0.10 0.13 -0.55 8.25 7.95 1bafL1 ILE 10 HA 0.04 0.22 0.77 -0.75 4.18 4.45 1bafL1 ILE 10 HB 0.01 -0.05 0.10 -0.04 1.89 1.90 1bafL1 ILE 10 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.43 1bafL1 ILE 10 HG13 0.02 0.20 -0.16 -0.04 1.21 1.23 1bafL1 ILE 10 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1bafL1 ILE 10 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.74 1bafL1 MET 11 H 0.05 0.73 0.24 -0.55 8.47 8.95 1bafL1 MET 11 HA 0.03 0.11 0.99 -0.75 4.52 4.90 1bafL1 MET 11 HB2 0.04 -0.05 -0.28 -0.04 2.15 1.82 1bafL1 MET 11 HB3 0.04 0.02 0.07 -0.04 2.03 2.12 1bafL1 MET 11 HG2 0.02 0.02 -0.17 -0.04 2.63 2.46 1bafL1 MET 11 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.52 1bafL1 MET 11 HE3 0.01 -0.01 -0.15 -0.04 2.10 1.92 1bafL1 SER 12 H 0.04 0.17 0.13 -0.55 8.46 8.25 1bafL1 SER 12 HA 0.08 0.32 1.08 -0.75 4.49 5.21 1bafL1 SER 12 HB2 0.13 0.04 -0.14 -0.04 3.95 3.94 1bafL1 SER 12 HB3 0.11 -0.03 -0.10 -0.04 3.93 3.88 1bafL1 ALA 13 H 0.05 0.67 0.23 -0.55 8.40 8.80 1bafL1 ALA 13 HA 0.02 0.17 0.92 -0.75 4.34 4.69 1bafL1 ALA 13 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.33 1bafL1 SER 14 H -0.00 0.13 0.14 -0.55 8.46 8.18 1bafL1 SER 14 HA -0.01 0.15 1.04 -0.75 4.49 4.91 1bafL1 SER 14 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.87 1bafL1 SER 14 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 1bafL1 PRO 15 HA -0.02 0.24 0.35 -0.51 4.44 4.50 1bafL1 PRO 15 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1bafL1 PRO 15 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.90 1bafL1 PRO 15 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 1bafL1 PRO 15 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1bafL1 PRO 15 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 1bafL1 PRO 15 HD3 -0.02 0.16 0.17 -0.04 3.65 3.91 1bafL1 GLY 16 H -0.03 0.67 0.18 -0.55 8.43 8.71 1bafL1 GLY 16 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.77 1bafL1 GLY 16 HA3 -0.02 0.13 0.72 -0.51 4.01 4.33 1bafL1 GLU 17 H -0.03 0.39 -0.45 -0.55 8.60 7.96 1bafL1 GLU 17 HA -0.03 0.07 0.64 -0.75 4.29 4.22 1bafL1 GLU 17 HB2 -0.03 0.15 0.12 -0.04 2.09 2.30 1bafL1 GLU 17 HB3 -0.03 0.08 0.00 -0.04 1.99 2.00 1bafL1 GLU 17 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1bafL1 GLU 17 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 1bafL1 LYS 18 H -0.04 0.03 0.22 -0.55 8.42 8.07 1bafL1 LYS 18 HA -0.09 0.37 0.65 -0.75 4.32 4.51 1bafL1 LYS 18 HB2 -0.06 0.09 0.21 -0.04 1.87 2.08 1bafL1 LYS 18 HB3 -0.05 -0.12 0.21 -0.04 1.79 1.80 1bafL1 LYS 18 HG2 -0.05 -0.08 -0.02 -0.04 1.46 1.27 1bafL1 LYS 18 HG3 -0.06 -0.04 -0.29 -0.04 1.46 1.03 1bafL1 LYS 18 HD2 -0.09 0.09 -0.02 -0.04 1.69 1.63 1bafL1 LYS 18 HD3 -0.07 0.05 0.10 -0.04 1.68 1.72 1bafL1 LYS 18 HE2 -0.06 -0.04 -0.11 -0.04 2.99 2.74 1bafL1 LYS 18 HE3 -0.07 -0.01 -0.10 -0.04 2.99 2.76 1bafL1 VAL 19 H -0.12 0.83 0.31 -0.55 8.24 8.70 1bafL1 VAL 19 HA -0.08 0.16 1.05 -0.75 4.13 4.51 1bafL1 VAL 19 HB -0.18 -0.06 0.12 -0.04 2.12 1.96 1bafL1 VAL 19 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 1bafL1 VAL 19 HG23 -0.08 0.02 -0.25 -0.04 0.95 0.60 1bafL1 THR 20 H -0.07 0.22 0.11 -0.55 8.28 7.99 1bafL1 THR 20 HA -0.14 0.22 0.86 -0.75 4.39 4.58 1bafL1 THR 20 HB -0.05 -0.04 0.07 -0.04 4.32 4.26 1bafL1 THR 20 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.95 1bafL1 MET 21 H -0.17 0.65 0.29 -0.55 8.47 8.69 1bafL1 MET 21 HA 0.02 0.27 1.00 -0.75 4.52 5.05 1bafL1 MET 21 HB2 0.11 0.02 0.02 -0.04 2.15 2.25 1bafL1 MET 21 HB3 -0.01 0.02 0.00 -0.04 2.03 2.00 1bafL1 MET 21 HG2 -0.25 0.05 -0.00 -0.04 2.63 2.39 1bafL1 MET 21 HG3 -0.25 -0.10 -0.01 -0.04 2.56 2.16 1bafL1 MET 21 HE3 -0.27 -0.00 -0.16 -0.04 2.10 1.63 1bafL1 THR 22 H 0.14 0.71 0.38 -0.55 8.28 8.96 1bafL1 THR 22 HA 0.24 0.22 1.04 -0.75 4.39 5.13 1bafL1 THR 22 HB 0.11 -0.09 0.06 -0.04 4.32 4.36 1bafL1 THR 22 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.21 1bafL1 CYS 23 H 0.34 0.79 0.25 -0.55 8.50 9.33 1bafL1 CYS 23 HA 0.13 0.17 0.83 -0.75 4.58 4.94 1bafL1 CYS 23 HB2 -0.13 0.01 -0.17 -0.04 2.97 2.64 1bafL1 CYS 23 HB3 -0.01 -0.03 -0.02 -0.04 2.97 2.87 1bafL1 SER 24 H 0.08 0.65 0.22 -0.55 8.46 8.87 1bafL1 SER 24 HA 0.12 0.21 1.12 -0.75 4.49 5.19 1bafL1 SER 24 HB2 0.05 -0.05 0.15 -0.04 3.95 4.07 1bafL1 SER 24 HB3 0.05 0.14 -0.00 -0.04 3.93 4.07 1bafL1 ALA 25 H 0.14 0.54 0.29 -0.55 8.40 8.82 1bafL1 ALA 25 HA 0.03 0.17 0.87 -0.75 4.34 4.65 1bafL1 ALA 25 HB3 0.06 -0.03 0.09 -0.04 1.41 1.49 1bafL1 SER 26 H 0.01 0.64 0.28 -0.55 8.46 8.84 1bafL1 SER 26 HA 0.01 0.08 0.46 -0.75 4.49 4.29 1bafL1 SER 26 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1bafL1 SER 26 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 1bafL1 SER 27 H -0.00 0.13 -0.23 -0.55 8.46 7.81 1bafL1 SER 27 HA -0.01 0.16 0.55 -0.75 4.49 4.44 1bafL1 SER 27 HB2 -0.02 -0.05 -0.12 -0.04 3.95 3.72 1bafL1 SER 27 HB3 -0.04 0.06 -0.11 -0.04 3.93 3.80 1bafL1 SER 28 H -0.01 0.13 0.06 -0.55 8.46 8.09 1bafL1 SER 28 HA 0.03 -0.01 0.35 -0.75 4.49 4.11 1bafL1 SER 28 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1bafL1 SER 28 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 1bafL1 VAL 29 H 0.04 -0.01 0.22 -0.55 8.24 7.94 1bafL1 VAL 29 HA -0.21 0.12 0.83 -0.75 4.13 4.12 1bafL1 VAL 29 HB -0.13 0.07 -0.14 -0.04 2.12 1.89 1bafL1 VAL 29 HG13 -0.09 0.05 -0.22 -0.04 0.97 0.67 1bafL1 VAL 29 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1bafL1 TYR 30 H -0.39 0.32 0.50 -0.55 8.29 8.17 1bafL1 TYR 30 HA -0.37 0.03 0.44 -0.75 4.56 3.91 1bafL1 TYR 30 HB2 -0.66 0.15 0.17 -0.04 3.06 2.68 1bafL1 TYR 30 HB3 -0.77 -0.02 0.00 -0.04 2.98 2.15 1bafL1 TYR 30 HD2 -1.42 0.02 -0.10 -0.04 7.15 5.61 1bafL1 TYR 30 HE2 -0.40 0.02 -0.09 -0.04 6.85 6.34 1bafL1 TYR 31 H 0.06 0.46 0.23 -0.55 8.29 8.49 1bafL1 TYR 31 HA -0.02 0.27 0.62 -0.75 4.56 4.68 1bafL1 TYR 31 HB2 0.14 -0.06 -0.04 -0.04 3.06 3.07 1bafL1 TYR 31 HB3 -0.21 -0.13 0.06 -0.04 2.98 2.65 1bafL1 TYR 31 HD2 0.41 -0.00 -0.05 -0.04 7.15 7.46 1bafL1 TYR 31 HE2 0.28 0.01 -0.02 -0.04 6.85 7.08 1bafL1 MET 32 H -0.15 0.18 0.10 -0.55 8.47 8.05 1bafL1 MET 32 HA -0.21 0.33 1.32 -0.75 4.52 5.20 1bafL1 MET 32 HB2 -1.00 -0.01 -0.06 -0.04 2.15 1.04 1bafL1 MET 32 HB3 -0.34 0.06 -0.06 -0.04 2.03 1.65 1bafL1 MET 32 HG2 -0.42 0.07 0.16 -0.04 2.63 2.40 1bafL1 MET 32 HG3 -0.31 0.02 0.09 -0.04 2.56 2.33 1bafL1 MET 32 HE3 -0.26 -0.01 -0.22 -0.04 2.10 1.57 1bafL1 TYR 33 H -0.08 0.72 0.37 -0.55 8.29 8.75 1bafL1 TYR 33 HA -0.00 0.29 0.93 -0.75 4.56 5.03 1bafL1 TYR 33 HB2 -0.10 0.02 0.08 -0.04 3.06 3.02 1bafL1 TYR 33 HB3 -0.23 0.03 0.05 -0.04 2.98 2.78 1bafL1 TYR 33 HD2 0.02 0.15 -0.03 -0.04 7.15 7.26 1bafL1 TYR 33 HE2 0.20 -0.00 -0.07 -0.04 6.85 6.94 1bafL1 TRP 34 H 0.18 0.63 0.32 -0.55 7.97 8.55 1bafL1 TRP 34 HE1 0.06 0.08 -0.16 -0.04 10.20 10.14 1bafL1 TRP 34 HA 0.07 0.33 1.16 -0.75 4.62 5.42 1bafL1 TRP 34 HB2 0.02 -0.14 0.15 -0.04 3.23 3.22 1bafL1 TRP 34 HB3 0.12 0.07 -0.03 -0.04 3.23 3.36 1bafL1 TRP 34 HD1 -0.02 0.05 -0.22 -0.04 7.22 6.99 1bafL1 TRP 34 HE3 0.18 0.08 -0.26 -0.04 7.59 7.55 1bafL1 TRP 34 HZ2 0.12 -0.03 -0.39 -0.04 7.44 7.10 1bafL1 TRP 34 HZ3 0.10 0.04 -0.29 -0.04 7.13 6.94 1bafL1 TRP 34 HH2 0.08 0.00 -0.46 -0.04 7.19 6.77 1bafL1 TYR 35 H 0.47 0.61 0.25 -0.55 8.29 9.07 1bafL1 TYR 35 HA 0.21 0.23 1.12 -0.75 4.56 5.37 1bafL1 TYR 35 HB2 0.35 -0.05 -0.03 -0.04 3.06 3.29 1bafL1 TYR 35 HB3 0.19 0.03 -0.11 -0.04 2.98 3.05 1bafL1 TYR 35 HD2 0.19 0.03 -0.40 -0.04 7.15 6.93 1bafL1 TYR 35 HE2 -0.02 -0.01 -0.19 -0.04 6.85 6.60 1bafL1 GLN 36 H 0.18 0.64 0.30 -0.55 8.47 9.05 1bafL1 GLN 36 HE21 0.31 0.03 -0.11 -0.04 6.97 7.16 1bafL1 GLN 36 HE22 0.14 -0.02 -0.11 -0.04 7.69 7.67 1bafL1 GLN 36 HA -0.28 0.25 1.02 -0.75 4.36 4.59 1bafL1 GLN 36 HB2 -0.04 -0.02 -0.07 -0.04 2.15 1.98 1bafL1 GLN 36 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.03 1bafL1 GLN 36 HG2 -0.17 -0.01 -0.28 -0.04 2.40 1.91 1bafL1 GLN 36 HG3 -0.57 0.04 -0.12 -0.04 2.39 1.70 1bafL1 GLN 37 H -0.14 0.73 0.27 -0.55 8.47 8.79 1bafL1 GLN 37 HE21 -0.02 0.50 0.08 -0.04 6.97 7.50 1bafL1 GLN 37 HE22 -0.07 -0.09 -0.03 -0.04 7.69 7.45 1bafL1 GLN 37 HA 0.03 0.17 0.73 -0.75 4.36 4.53 1bafL1 GLN 37 HB2 0.18 -0.07 -0.19 -0.04 2.15 2.04 1bafL1 GLN 37 HB3 0.24 -0.02 0.03 -0.04 2.02 2.24 1bafL1 GLN 37 HG2 0.07 -0.06 -0.37 -0.04 2.40 1.99 1bafL1 GLN 37 HG3 0.04 0.15 -0.23 -0.04 2.39 2.30 1bafL1 LYS 38 H 0.01 0.18 0.05 -0.55 8.42 8.10 1bafL1 LYS 38 HA 0.00 0.20 0.91 -0.75 4.32 4.67 1bafL1 LYS 38 HB2 0.01 -0.07 0.06 -0.04 1.87 1.82 1bafL1 LYS 38 HB3 0.01 0.07 0.07 -0.04 1.79 1.91 1bafL1 LYS 38 HG2 -0.00 0.12 -0.04 -0.04 1.46 1.50 1bafL1 LYS 38 HG3 -0.01 -0.11 -0.13 -0.04 1.46 1.18 1bafL1 LYS 38 HD2 0.01 -0.09 0.00 -0.04 1.69 1.58 1bafL1 LYS 38 HD3 0.02 0.05 0.04 -0.04 1.68 1.74 1bafL1 LYS 38 HE2 0.03 0.13 -0.07 -0.04 2.99 3.04 1bafL1 LYS 38 HE3 0.02 -0.13 -0.06 -0.04 2.99 2.78 1bafL1 PRO 39 HA 0.02 -0.01 0.48 -0.51 4.44 4.42 1bafL1 PRO 39 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 1bafL1 PRO 39 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1bafL1 PRO 39 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 1bafL1 PRO 39 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1bafL1 PRO 39 HD2 0.01 0.14 0.25 -0.04 3.68 4.05 1bafL1 PRO 39 HD3 0.02 0.14 0.17 -0.04 3.65 3.94 1bafL1 GLY 40 H 0.01 0.22 0.22 -0.55 8.43 8.33 1bafL1 GLY 40 HA2 0.00 -0.04 0.35 -0.51 4.01 3.82 1bafL1 GLY 40 HA3 0.00 0.15 0.75 -0.51 4.01 4.41 1bafL1 SER 41 H 0.01 0.32 -0.37 -0.55 8.46 7.87 1bafL1 SER 41 HA -0.00 0.05 0.56 -0.75 4.49 4.34 1bafL1 SER 41 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 1bafL1 SER 41 HB3 0.00 -0.02 0.04 -0.04 3.93 3.91 1bafL1 SER 42 H -0.01 0.03 0.15 -0.55 8.46 8.09 1bafL1 SER 42 HA -0.03 0.16 0.72 -0.75 4.49 4.58 1bafL1 SER 42 HB2 -0.04 0.03 0.14 -0.04 3.95 4.04 1bafL1 SER 42 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 1bafL1 PRO 43 HA 0.07 0.22 0.55 -0.51 4.44 4.77 1bafL1 PRO 43 HB2 -0.12 -0.04 0.03 -0.04 2.28 2.11 1bafL1 PRO 43 HB3 0.00 -0.00 -0.06 -0.04 2.02 1.91 1bafL1 PRO 43 HG2 -0.27 0.02 0.01 -0.04 2.03 1.75 1bafL1 PRO 43 HG3 -0.11 0.08 -0.04 -0.04 2.03 1.92 1bafL1 PRO 43 HD2 -0.10 0.07 0.18 -0.04 3.68 3.79 1bafL1 PRO 43 HD3 -0.08 0.17 0.17 -0.04 3.65 3.87 1bafL1 ARG 44 H 0.11 0.74 0.37 -0.55 8.46 9.13 1bafL1 ARG 44 HA 0.10 0.12 0.86 -0.75 4.34 4.67 1bafL1 ARG 44 HB2 0.04 0.04 0.06 -0.04 1.90 2.00 1bafL1 ARG 44 HB3 0.04 -0.01 0.17 -0.04 1.80 1.96 1bafL1 ARG 44 HG2 0.03 0.17 -0.30 -0.04 1.67 1.52 1bafL1 ARG 44 HG3 0.03 -0.05 0.01 -0.04 1.67 1.61 1bafL1 ARG 44 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 1bafL1 ARG 44 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.02 1bafL1 LEU 45 H 0.13 0.12 0.11 -0.55 8.37 8.18 1bafL1 LEU 45 HA 0.03 0.11 0.58 -0.75 4.35 4.31 1bafL1 LEU 45 HB2 0.15 0.02 0.04 -0.04 1.64 1.81 1bafL1 LEU 45 HB3 0.06 -0.05 0.07 -0.04 1.64 1.68 1bafL1 LEU 45 HG 0.07 0.01 -0.37 -0.04 1.64 1.31 1bafL1 LEU 45 HD13 -0.16 0.02 -0.10 -0.04 0.93 0.65 1bafL1 LEU 45 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1bafL1 LEU 46 H -0.02 0.55 0.34 -0.55 8.37 8.69 1bafL1 LEU 46 HA -0.06 0.17 0.94 -0.75 4.35 4.64 1bafL1 LEU 46 HB2 0.08 0.17 0.02 -0.04 1.64 1.87 1bafL1 LEU 46 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.52 1bafL1 LEU 46 HG -0.61 -0.02 -0.10 -0.04 1.64 0.87 1bafL1 LEU 46 HD13 -0.23 0.02 -0.18 -0.04 0.93 0.50 1bafL1 LEU 46 HD23 0.19 -0.01 -0.25 -0.04 0.89 0.77 1bafL1 ILE 47 H 0.12 0.27 0.25 -0.55 8.25 8.33 1bafL1 ILE 47 HA 0.04 0.37 0.92 -0.75 4.18 4.76 1bafL1 ILE 47 HB 0.28 -0.12 0.08 -0.04 1.89 2.09 1bafL1 ILE 47 HG12 -0.02 -0.08 -0.30 -0.04 1.49 1.04 1bafL1 ILE 47 HG13 -0.11 0.00 -0.21 -0.04 1.21 0.85 1bafL1 ILE 47 HG23 0.08 0.03 -0.34 -0.04 0.93 0.65 1bafL1 ILE 47 HD13 -0.00 0.06 -0.29 -0.04 0.88 0.61 1bafL1 TYR 48 H -0.04 0.70 0.11 -0.55 8.29 8.51 1bafL1 TYR 48 HA 0.03 0.17 1.01 -0.75 4.56 5.01 1bafL1 TYR 48 HB2 0.26 -0.11 0.05 -0.04 3.06 3.22 1bafL1 TYR 48 HB3 0.13 -0.01 -0.09 -0.04 2.98 2.97 1bafL1 TYR 48 HD2 0.00 -0.05 -0.31 -0.04 7.15 6.76 1bafL1 TYR 48 HE2 -0.01 0.12 -0.11 -0.04 6.85 6.80 1bafL1 ASP 49 H -0.17 0.11 0.04 -0.55 8.40 7.83 1bafL1 ASP 49 HA -0.45 -0.02 0.32 -0.75 4.63 3.73 1bafL1 ASP 49 HB2 -0.20 0.06 -0.01 -0.04 2.71 2.52 1bafL1 ASP 49 HB3 -0.54 0.04 0.22 -0.04 2.70 2.37 1bafL1 THR 50 H -0.29 0.54 -0.15 -0.55 8.28 7.83 1bafL1 THR 50 HA 0.04 0.02 0.34 -0.75 4.39 4.04 1bafL1 THR 50 HB 0.13 0.16 0.11 -0.04 4.32 4.68 1bafL1 THR 50 HG23 0.29 0.06 -0.26 -0.04 1.22 1.26 1bafL1 SER 51 H -0.04 0.63 0.24 -0.55 8.46 8.74 1bafL1 SER 51 HA -0.00 0.12 0.87 -0.75 4.49 4.73 1bafL1 SER 51 HB2 -0.02 -0.01 0.20 -0.04 3.95 4.08 1bafL1 SER 51 HB3 0.03 0.00 -0.16 -0.04 3.93 3.77 1bafL1 ASN 52 H -0.25 0.52 -0.03 -0.55 8.53 8.22 1bafL1 ASN 52 HD21 -0.11 -0.02 0.01 -0.04 7.03 6.86 1bafL1 ASN 52 HD22 -0.19 0.01 0.04 -0.04 7.74 7.56 1bafL1 ASN 52 HA -0.24 0.12 0.75 -0.75 4.76 4.64 1bafL1 ASN 52 HB2 -1.36 0.09 0.03 -0.04 2.88 1.59 1bafL1 ASN 52 HB3 -1.09 0.03 -0.01 -0.04 2.79 1.68 1bafL1 LEU 53 H -0.14 0.11 0.21 -0.55 8.37 8.02 1bafL1 LEU 53 HA -0.01 0.16 0.70 -0.75 4.35 4.45 1bafL1 LEU 53 HB2 -0.01 -0.01 0.13 -0.04 1.64 1.71 1bafL1 LEU 53 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1bafL1 LEU 53 HG 0.03 0.04 0.05 -0.04 1.64 1.72 1bafL1 LEU 53 HD13 0.06 0.01 -0.12 -0.04 0.93 0.84 1bafL1 LEU 53 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 1bafL1 ALA 54 H 0.07 0.64 0.24 -0.55 8.40 8.80 1bafL1 ALA 54 HA 0.28 0.09 0.64 -0.75 4.34 4.60 1bafL1 ALA 54 HB3 0.09 -0.03 -0.12 -0.04 1.41 1.31 1bafL1 SER 55 H 0.05 0.08 0.10 -0.55 8.46 8.15 1bafL1 SER 55 HA 0.05 0.15 0.14 -0.75 4.49 4.07 1bafL1 SER 55 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1bafL1 SER 55 HB3 0.02 -0.05 0.14 -0.04 3.93 3.99 1bafL1 GLY 56 H 0.02 0.06 -0.06 -0.55 8.43 7.90 1bafL1 GLY 56 HA2 0.02 0.15 0.63 -0.51 4.01 4.30 1bafL1 GLY 56 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1bafL1 VAL 57 H 0.02 0.41 -0.69 -0.55 8.24 7.43 1bafL1 VAL 57 HA -0.02 0.23 0.87 -0.75 4.13 4.45 1bafL1 VAL 57 HB 0.01 0.14 0.08 -0.04 2.12 2.30 1bafL1 VAL 57 HG13 -0.16 0.02 -0.08 -0.04 0.97 0.71 1bafL1 VAL 57 HG23 -0.04 -0.06 -0.15 -0.04 0.95 0.66 1bafL1 PRO 58 HA 0.08 0.02 0.51 -0.51 4.44 4.54 1bafL1 PRO 58 HB2 0.15 -0.09 0.04 -0.04 2.28 2.33 1bafL1 PRO 58 HB3 0.10 0.06 0.12 -0.04 2.02 2.26 1bafL1 PRO 58 HG2 0.56 -0.02 0.10 -0.04 2.03 2.63 1bafL1 PRO 58 HG3 0.23 0.05 0.08 -0.04 2.03 2.34 1bafL1 PRO 58 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 1bafL1 PRO 58 HD3 0.06 0.23 0.21 -0.04 3.65 4.12 1bafL1 VAL 59 H 0.06 0.15 0.20 -0.55 8.24 8.10 1bafL1 VAL 59 HA 0.07 0.22 0.45 -0.75 4.13 4.12 1bafL1 VAL 59 HB 0.01 0.03 0.23 -0.04 2.12 2.35 1bafL1 VAL 59 HG13 0.03 0.01 0.12 -0.04 0.97 1.09 1bafL1 VAL 59 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 1bafL1 ARG 60 H 0.07 0.01 -0.75 -0.55 8.46 7.23 1bafL1 ARG 60 HA -0.08 0.12 0.78 -0.75 4.34 4.40 1bafL1 ARG 60 HB2 -0.20 -0.12 0.09 -0.04 1.90 1.63 1bafL1 ARG 60 HB3 -0.07 -0.01 0.05 -0.04 1.80 1.72 1bafL1 ARG 60 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.58 1bafL1 ARG 60 HG3 -0.75 0.04 -0.37 -0.04 1.67 0.55 1bafL1 ARG 60 HD2 -0.23 -0.06 -0.04 -0.04 3.22 2.84 1bafL1 ARG 60 HD3 -0.18 0.24 0.00 -0.04 3.22 3.25 1bafL1 PHE 61 H 0.18 0.43 0.02 -0.55 8.34 8.41 1bafL1 PHE 61 HA -0.10 0.17 0.85 -0.75 4.62 4.79 1bafL1 PHE 61 HB2 -0.03 0.13 0.02 -0.04 3.15 3.23 1bafL1 PHE 61 HB3 -0.07 -0.06 -0.10 -0.04 3.06 2.79 1bafL1 PHE 61 HD2 -0.06 0.10 -0.03 -0.04 7.28 7.24 1bafL1 PHE 61 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 1bafL1 PHE 61 HZ 0.12 0.00 -0.08 -0.04 7.32 7.32 1bafL1 SER 62 H -0.03 0.37 0.21 -0.55 8.46 8.47 1bafL1 SER 62 HA -0.02 0.05 0.51 -0.75 4.49 4.27 1bafL1 SER 62 HB2 -0.05 0.02 -0.04 -0.04 3.95 3.84 1bafL1 SER 62 HB3 -0.04 0.12 -0.01 -0.04 3.93 3.97 1bafL1 GLY 63 H -0.05 0.18 0.13 -0.55 8.43 8.14 1bafL1 GLY 63 HA2 -0.18 0.21 1.08 -0.51 4.01 4.61 1bafL1 GLY 63 HA3 -0.02 0.12 0.43 -0.51 4.01 4.03 1bafL1 SER 64 H 0.07 0.55 0.42 -0.55 8.46 8.95 1bafL1 SER 64 HA 0.06 0.18 0.84 -0.75 4.49 4.81 1bafL1 SER 64 HB2 0.01 0.08 0.06 -0.04 3.95 4.05 1bafL1 SER 64 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 1bafL1 GLY 65 H 0.04 0.11 0.08 -0.55 8.43 8.11 1bafL1 GLY 65 HA2 -0.20 0.16 0.39 -0.51 4.01 3.85 1bafL1 GLY 65 HA3 0.02 0.15 0.99 -0.51 4.01 4.66 1bafL1 SER 66 H -0.27 0.28 0.19 -0.55 8.46 8.12 1bafL1 SER 66 HA -0.03 0.17 0.86 -0.75 4.49 4.74 1bafL1 SER 66 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.95 1bafL1 SER 66 HB3 -0.10 0.08 0.08 -0.04 3.93 3.95 1bafL1 GLY 67 H -0.02 0.08 0.12 -0.55 8.43 8.07 1bafL1 GLY 67 HA2 0.15 0.07 0.30 -0.51 4.01 4.02 1bafL1 GLY 67 HA3 0.03 0.02 0.37 -0.51 4.01 3.91 1bafL1 THR 68 H 0.25 0.02 0.16 -0.55 8.28 8.16 1bafL1 THR 68 HA 0.18 -0.04 0.40 -0.75 4.39 4.17 1bafL1 THR 68 HB 0.01 0.03 -0.67 -0.04 4.32 3.64 1bafL1 THR 68 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 1bafL1 SER 69 H -0.32 0.53 -0.41 -0.55 8.46 7.72 1bafL1 SER 69 HA -0.00 0.15 1.05 -0.75 4.49 4.94 1bafL1 SER 69 HB2 -0.05 0.02 -0.13 -0.04 3.95 3.75 1bafL1 SER 69 HB3 -0.13 -0.05 0.11 -0.04 3.93 3.83 1bafL1 TYR 70 H 0.19 0.53 0.22 -0.55 8.29 8.69 1bafL1 TYR 70 HA 0.14 0.14 0.79 -0.75 4.56 4.87 1bafL1 TYR 70 HB2 0.17 -0.01 0.04 -0.04 3.06 3.22 1bafL1 TYR 70 HB3 0.33 0.13 0.16 -0.04 2.98 3.55 1bafL1 TYR 70 HD2 0.07 0.22 -0.00 -0.04 7.15 7.40 1bafL1 TYR 70 HE2 0.03 -0.06 -0.24 -0.04 6.85 6.54 1bafL1 SER 71 H 0.38 0.41 0.20 -0.55 8.46 8.91 1bafL1 SER 71 HA 0.36 0.07 0.78 -0.75 4.49 4.95 1bafL1 SER 71 HB2 -0.04 0.12 -0.05 -0.04 3.95 3.94 1bafL1 SER 71 HB3 0.09 0.03 -0.08 -0.04 3.93 3.93 1bafL1 LEU 72 H -0.62 0.51 0.26 -0.55 8.37 7.97 1bafL1 LEU 72 HA -0.63 0.23 0.94 -0.75 4.35 4.13 1bafL1 LEU 72 HB2 -2.85 -0.04 -0.04 -0.04 1.64 -1.33 1bafL1 LEU 72 HB3 -1.36 -0.02 0.09 -0.04 1.64 0.31 1bafL1 LEU 72 HG -0.43 -0.03 -0.14 -0.04 1.64 1.00 1bafL1 LEU 72 HD13 -0.43 -0.00 -0.31 -0.04 0.93 0.15 1bafL1 LEU 72 HD23 -0.19 0.01 -0.16 -0.04 0.89 0.50 1bafL1 THR 73 H -0.26 0.78 0.33 -0.55 8.28 8.59 1bafL1 THR 73 HA -0.21 0.25 1.26 -0.75 4.39 4.93 1bafL1 THR 73 HB -0.13 -0.01 0.09 -0.04 4.32 4.24 1bafL1 THR 73 HG23 -0.12 0.00 -0.25 -0.04 1.22 0.81 1bafL1 ILE 74 H -0.24 0.55 0.20 -0.55 8.25 8.20 1bafL1 ILE 74 HA -0.48 0.27 0.89 -0.75 4.18 4.11 1bafL1 ILE 74 HB -0.28 -0.03 0.11 -0.04 1.89 1.66 1bafL1 ILE 74 HG12 -0.97 0.01 -0.11 -0.04 1.49 0.38 1bafL1 ILE 74 HG13 -0.39 -0.01 -0.16 -0.04 1.21 0.61 1bafL1 ILE 74 HG23 -0.45 -0.05 -0.37 -0.04 0.93 0.03 1bafL1 ILE 74 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 1bafL1 SER 75 H -0.22 0.78 0.12 -0.55 8.46 8.60 1bafL1 SER 75 HA -0.11 0.00 0.38 -0.75 4.49 4.00 1bafL1 SER 75 HB2 -0.08 -0.02 -0.04 -0.04 3.95 3.77 1bafL1 SER 75 HB3 -0.09 0.04 0.07 -0.04 3.93 3.91 1bafL1 ARG 76 H -0.14 0.11 -0.11 -0.55 8.46 7.77 1bafL1 ARG 76 HA -0.08 0.34 0.41 -0.75 4.34 4.26 1bafL1 ARG 76 HB2 -0.07 -0.10 0.07 -0.04 1.90 1.76 1bafL1 ARG 76 HB3 -0.06 -0.05 -0.03 -0.04 1.80 1.62 1bafL1 ARG 76 HG2 -0.05 0.43 0.10 -0.04 1.67 2.11 1bafL1 ARG 76 HG3 -0.06 -0.01 -0.24 -0.04 1.67 1.32 1bafL1 ARG 76 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.04 1bafL1 ARG 76 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.10 1bafL1 MET 77 H -0.10 0.84 -0.11 -0.55 8.47 8.56 1bafL1 MET 77 HA -0.13 -0.04 0.45 -0.75 4.52 4.04 1bafL1 MET 77 HB2 -0.08 0.13 -0.02 -0.04 2.15 2.14 1bafL1 MET 77 HB3 -0.05 -0.03 -0.04 -0.04 2.03 1.87 1bafL1 MET 77 HG2 -0.02 0.07 -0.16 -0.04 2.63 2.47 1bafL1 MET 77 HG3 -0.05 -0.01 -0.14 -0.04 2.56 2.32 1bafL1 MET 77 HE3 0.04 -0.02 -0.31 -0.04 2.10 1.77 1bafL1 GLU 78 H -0.05 0.12 0.16 -0.55 8.60 8.28 1bafL1 GLU 78 HA -0.01 0.17 0.86 -0.75 4.29 4.55 1bafL1 GLU 78 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 1bafL1 GLU 78 HB3 0.02 -0.12 0.13 -0.04 1.99 1.97 1bafL1 GLU 78 HG2 -0.03 0.16 -0.03 -0.04 2.34 2.41 1bafL1 GLU 78 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 1bafL1 ALA 79 H 0.00 0.17 0.13 -0.55 8.40 8.16 1bafL1 ALA 79 HA 0.01 0.15 0.54 -0.75 4.34 4.29 1bafL1 ALA 79 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1bafL1 GLU 80 H 0.03 0.00 -0.21 -0.55 8.60 7.88 1bafL1 GLU 80 HA 0.04 0.20 0.49 -0.75 4.29 4.27 1bafL1 GLU 80 HB2 0.07 0.06 -0.00 -0.04 2.09 2.17 1bafL1 GLU 80 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 1bafL1 GLU 80 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1bafL1 GLU 80 HG3 0.05 -0.12 0.01 -0.04 2.34 2.24 1bafL1 ASP 81 H 0.08 0.17 -0.59 -0.55 8.40 7.51 1bafL1 ASP 81 HA 0.22 0.14 0.41 -0.75 4.63 4.64 1bafL1 ASP 81 HB2 0.09 0.12 -0.03 -0.04 2.71 2.84 1bafL1 ASP 81 HB3 0.26 0.00 0.03 -0.04 2.70 2.95 1bafL1 ALA 82 H 0.08 0.22 -0.49 -0.55 8.40 7.67 1bafL1 ALA 82 HA 0.11 0.03 0.44 -0.75 4.34 4.17 1bafL1 ALA 82 HB3 0.05 -0.00 0.08 -0.04 1.41 1.49 1bafL1 ALA 83 H 0.14 0.32 0.39 -0.55 8.40 8.70 1bafL1 ALA 83 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1bafL1 ALA 83 HB3 -0.13 0.03 -0.21 -0.04 1.41 1.06 1bafL1 THR 84 H -0.11 0.53 0.28 -0.55 8.28 8.42 1bafL1 THR 84 HA -0.02 0.29 1.23 -0.75 4.39 5.13 1bafL1 THR 84 HB -0.14 -0.03 0.09 -0.04 4.32 4.20 1bafL1 THR 84 HG23 -0.20 -0.01 -0.22 -0.04 1.22 0.75 1bafL1 TYR 85 H 0.09 0.72 0.32 -0.55 8.29 8.86 1bafL1 TYR 85 HA 0.10 0.36 1.07 -0.75 4.56 5.33 1bafL1 TYR 85 HB2 0.14 -0.02 0.15 -0.04 3.06 3.28 1bafL1 TYR 85 HB3 0.32 -0.01 -0.06 -0.04 2.98 3.19 1bafL1 TYR 85 HD2 0.12 0.05 -0.13 -0.04 7.15 7.15 1bafL1 TYR 85 HE2 0.11 0.06 -0.10 -0.04 6.85 6.88 1bafL1 TYR 86 H 0.35 0.56 0.27 -0.55 8.29 8.92 1bafL1 TYR 86 HA 0.21 0.05 0.87 -0.75 4.56 4.93 1bafL1 TYR 86 HB2 0.38 -0.07 0.00 -0.04 3.06 3.33 1bafL1 TYR 86 HB3 0.31 0.09 -0.03 -0.04 2.98 3.30 1bafL1 TYR 86 HD2 0.13 -0.00 -0.26 -0.04 7.15 6.98 1bafL1 TYR 86 HE2 0.02 0.06 -0.26 -0.04 6.85 6.63 1bafL1 CYS 87 H 0.07 0.04 0.19 -0.55 8.50 8.25 1bafL1 CYS 87 HA -0.53 0.36 1.18 -0.75 4.58 4.83 1bafL1 CYS 87 HB2 -0.69 0.04 0.01 -0.04 2.97 2.29 1bafL1 CYS 87 HB3 -1.73 0.04 0.02 -0.04 2.97 1.26 1bafL1 GLN 88 H -0.24 0.75 0.34 -0.55 8.47 8.77 1bafL1 GLN 88 HE21 -0.27 -0.11 -0.26 -0.04 6.97 6.29 1bafL1 GLN 88 HE22 -0.12 0.31 -0.22 -0.04 7.69 7.62 1bafL1 GLN 88 HA -0.27 0.24 0.83 -0.75 4.36 4.40 1bafL1 GLN 88 HB2 -0.82 -0.00 -0.06 -0.04 2.15 1.23 1bafL1 GLN 88 HB3 0.02 -0.08 -0.00 -0.04 2.02 1.91 1bafL1 GLN 88 HG2 -0.65 0.23 0.01 -0.04 2.40 1.95 1bafL1 GLN 88 HG3 -1.82 -0.04 -0.14 -0.04 2.39 0.35 1bafL1 GLN 89 H -0.16 0.57 0.28 -0.55 8.47 8.61 1bafL1 GLN 89 HE21 -0.05 0.04 0.16 -0.04 6.97 7.08 1bafL1 GLN 89 HE22 -0.04 0.34 0.17 -0.04 7.69 8.11 1bafL1 GLN 89 HA 0.03 0.29 1.33 -0.75 4.36 5.25 1bafL1 GLN 89 HB2 -0.06 -0.01 -0.09 -0.04 2.15 1.95 1bafL1 GLN 89 HB3 -0.12 -0.01 -0.12 -0.04 2.02 1.74 1bafL1 GLN 89 HG2 -0.07 0.03 -0.14 -0.04 2.40 2.19 1bafL1 GLN 89 HG3 -0.07 0.06 0.03 -0.04 2.39 2.37 1bafL1 TRP 90 H 0.34 0.63 0.30 -0.55 7.97 8.69 1bafL1 TRP 90 HE1 0.11 -0.04 0.10 -0.04 10.20 10.33 1bafL1 TRP 90 HA -0.03 0.18 0.77 -0.75 4.62 4.79 1bafL1 TRP 90 HB2 0.14 0.05 0.06 -0.04 3.23 3.43 1bafL1 TRP 90 HB3 0.36 -0.07 0.21 -0.04 3.23 3.70 1bafL1 TRP 90 HD1 -0.02 -0.04 0.16 -0.04 7.22 7.29 1bafL1 TRP 90 HE3 0.58 -0.06 -0.00 -0.04 7.59 8.07 1bafL1 TRP 90 HZ2 0.21 0.00 -0.00 -0.04 7.44 7.61 1bafL1 TRP 90 HZ3 0.46 0.01 -0.03 -0.04 7.13 7.52 1bafL1 TRP 90 HH2 0.17 0.01 -0.02 -0.04 7.19 7.31 1bafL1 SER 91 H -0.17 0.24 -0.03 -0.55 8.46 7.95 1bafL1 SER 91 HA -1.33 0.03 0.53 -0.75 4.49 2.97 1bafL1 SER 91 HB2 -0.44 0.02 0.20 -0.04 3.95 3.69 1bafL1 SER 91 HB3 -0.33 -0.02 0.10 -0.04 3.93 3.64 1bafL1 SER 92 H -0.58 0.18 0.06 -0.55 8.46 7.58 1bafL1 SER 92 HA -0.19 0.09 0.64 -0.75 4.49 4.28 1bafL1 SER 92 HB2 -0.09 0.05 0.21 -0.04 3.95 4.07 1bafL1 SER 92 HB3 -0.04 0.03 0.09 -0.04 3.93 3.98 1bafL1 TYR 93 H 0.13 0.31 0.14 -0.55 8.29 8.32 1bafL1 TYR 93 HA 0.09 -0.03 0.26 -0.75 4.56 4.12 1bafL1 TYR 93 HB2 0.11 -0.03 0.09 -0.04 3.06 3.18 1bafL1 TYR 93 HB3 0.04 0.05 0.08 -0.04 2.98 3.11 1bafL1 TYR 93 HD2 0.06 0.03 0.01 -0.04 7.15 7.21 1bafL1 TYR 93 HE2 0.03 0.02 -0.01 -0.04 6.85 6.84 1bafL1 PRO 94 HA 0.07 0.26 0.99 -0.51 4.44 5.25 1bafL1 PRO 94 HB2 -0.03 0.08 0.02 -0.04 2.28 2.31 1bafL1 PRO 94 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 1bafL1 PRO 94 HG2 -0.08 -0.08 -0.11 -0.04 2.03 1.72 1bafL1 PRO 94 HG3 -0.04 0.18 -0.29 -0.04 2.03 1.84 1bafL1 PRO 94 HD2 -0.05 0.33 -0.10 -0.04 3.68 3.83 1bafL1 PRO 94 HD3 -0.04 -0.08 -0.64 -0.04 3.65 2.85 1bafL1 PRO 95 HA -0.43 -0.08 -0.03 -0.51 4.44 3.39 1bafL1 PRO 95 HB2 -0.38 -0.12 0.16 -0.04 2.28 1.90 1bafL1 PRO 95 HB3 -0.50 0.03 0.03 -0.04 2.02 1.53 1bafL1 PRO 95 HG2 -0.08 0.21 -0.08 -0.04 2.03 2.03 1bafL1 PRO 95 HG3 -0.08 -0.01 0.04 -0.04 2.03 1.94 1bafL1 PRO 95 HD2 -0.03 0.21 0.48 -0.04 3.68 4.30 1bafL1 PRO 95 HD3 -0.02 0.04 -0.07 -0.04 3.65 3.56 1bafL1 ILE 96 H -0.21 0.07 0.10 -0.55 8.25 7.67 1bafL1 ILE 96 HA -0.03 0.08 0.76 -0.75 4.18 4.24 1bafL1 ILE 96 HB -0.15 0.08 0.07 -0.04 1.89 1.85 1bafL1 ILE 96 HG12 -0.09 -0.06 0.11 -0.04 1.49 1.41 1bafL1 ILE 96 HG13 -0.01 0.03 -0.05 -0.04 1.21 1.14 1bafL1 ILE 96 HG23 -0.01 -0.01 0.14 -0.04 0.93 1.00 1bafL1 ILE 96 HD13 -0.10 -0.00 -0.05 -0.04 0.88 0.69 1bafL1 THR 97 H -0.07 0.12 0.25 -0.55 8.28 8.03 1bafL1 THR 97 HA 0.08 0.25 0.86 -0.75 4.39 4.83 1bafL1 THR 97 HB 0.04 0.01 0.11 -0.04 4.32 4.43 1bafL1 THR 97 HG23 -0.01 0.06 -0.26 -0.04 1.22 0.97 1bafL1 PHE 98 H 0.24 0.23 0.19 -0.55 8.34 8.45 1bafL1 PHE 98 HA 0.01 0.17 1.13 -0.75 4.62 5.17 1bafL1 PHE 98 HB2 -0.06 0.01 0.14 -0.04 3.15 3.19 1bafL1 PHE 98 HB3 -0.01 0.08 0.11 -0.04 3.06 3.20 1bafL1 PHE 98 HD2 -0.07 -0.01 -0.15 -0.04 7.28 7.00 1bafL1 PHE 98 HE2 -0.40 -0.01 -0.14 -0.04 7.38 6.78 1bafL1 PHE 98 HZ -0.29 -0.02 -0.10 -0.04 7.32 6.86 1bafL1 GLY 99 H 0.13 0.63 0.30 -0.55 8.43 8.94 1bafL1 GLY 99 HA2 0.09 0.28 0.73 -0.51 4.01 4.61 1bafL1 GLY 99 HA3 0.11 -0.12 0.44 -0.51 4.01 3.93 1bafL1 VAL 100 H 0.12 0.14 0.20 -0.55 8.24 8.15 1bafL1 VAL 100 HA 0.23 0.26 1.00 -0.75 4.13 4.87 1bafL1 VAL 100 HB 0.10 0.02 0.23 -0.04 2.12 2.42 1bafL1 VAL 100 HG13 0.08 0.01 -0.05 -0.04 0.97 0.96 1bafL1 VAL 100 HG23 0.07 0.02 0.11 -0.04 0.95 1.11 1bafL1 GLY 101 H 0.19 -0.13 -0.22 -0.55 8.43 7.72 1bafL1 GLY 101 HA2 -0.19 0.25 0.27 -0.51 4.01 3.83 1bafL1 GLY 101 HA3 -0.34 0.10 0.33 -0.51 4.01 3.59 1bafL1 THR 102 H 0.05 0.50 0.28 -0.55 8.28 8.56 1bafL1 THR 102 HA 0.06 0.27 0.83 -0.75 4.39 4.79 1bafL1 THR 102 HB 0.10 0.51 0.14 -0.04 4.32 5.03 1bafL1 THR 102 HG23 0.23 -0.03 -0.02 -0.04 1.22 1.35 1bafL1 LYS 103 H 0.05 0.57 0.08 -0.55 8.42 8.58 1bafL1 LYS 103 HA 0.06 0.15 1.00 -0.75 4.32 4.78 1bafL1 LYS 103 HB2 0.03 0.08 0.12 -0.04 1.87 2.06 1bafL1 LYS 103 HB3 0.05 -0.13 0.23 -0.04 1.79 1.90 1bafL1 LYS 103 HG2 0.06 0.08 -0.19 -0.04 1.46 1.37 1bafL1 LYS 103 HG3 0.04 0.00 -0.03 -0.04 1.46 1.44 1bafL1 LYS 103 HD2 0.04 0.01 -0.02 -0.04 1.69 1.68 1bafL1 LYS 103 HD3 0.06 -0.07 -0.06 -0.04 1.68 1.57 1bafL1 LYS 103 HE2 0.06 0.08 -0.11 -0.04 2.99 2.98 1bafL1 LYS 103 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1bafL1 LEU 104 H 0.14 0.74 0.39 -0.55 8.37 9.10 1bafL1 LEU 104 HA 0.09 0.23 1.10 -0.75 4.35 5.02 1bafL1 LEU 104 HB2 0.20 -0.03 0.02 -0.04 1.64 1.78 1bafL1 LEU 104 HB3 0.24 -0.04 0.32 -0.04 1.64 2.12 1bafL1 LEU 104 HG 0.08 0.01 -0.16 -0.04 1.64 1.52 1bafL1 LEU 104 HD13 0.03 0.03 -0.03 -0.04 0.93 0.91 1bafL1 LEU 104 HD23 0.03 0.03 -0.12 -0.04 0.89 0.80 1bafL1 GLU 105 H 0.08 0.80 0.39 -0.55 8.60 9.33 1bafL1 GLU 105 HA 0.08 0.16 0.86 -0.75 4.29 4.64 1bafL1 GLU 105 HB2 0.12 0.01 -0.01 -0.04 2.09 2.17 1bafL1 GLU 105 HB3 0.17 0.05 0.06 -0.04 1.99 2.23 1bafL1 GLU 105 HG2 0.12 0.02 0.01 -0.04 2.34 2.45 1bafL1 GLU 105 HG3 0.10 -0.01 -0.35 -0.04 2.34 2.04 1bafL1 LEU 106 H 0.08 0.13 0.16 -0.55 8.37 8.19 1bafL1 LEU 106 HA 0.04 0.35 0.94 -0.75 4.35 4.93 1bafL1 LEU 106 HB2 0.01 -0.03 0.14 -0.04 1.64 1.71 1bafL1 LEU 106 HB3 -0.02 0.09 -0.01 -0.04 1.64 1.66 1bafL1 LEU 106 HG 0.03 -0.03 -0.09 -0.04 1.64 1.50 1bafL1 LEU 106 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 1bafL1 LEU 106 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.86 1bafL1 LYS 107 H 0.01 0.51 0.24 -0.55 8.42 8.63 1bafL1 LYS 107 HA 0.03 0.10 0.81 -0.75 4.32 4.51 1bafL1 LYS 107 HB2 0.05 0.01 -0.29 -0.04 1.87 1.60 1bafL1 LYS 107 HB3 -0.00 -0.05 -0.12 -0.04 1.79 1.58 1bafL1 LYS 107 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 1bafL1 LYS 107 HG3 0.08 -0.03 0.04 -0.04 1.46 1.51 1bafL1 LYS 107 HD2 0.03 -0.03 -0.12 -0.04 1.69 1.53 1bafL1 LYS 107 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.61 1bafL1 LYS 107 HE2 0.12 -0.04 -0.05 -0.04 2.99 2.98 1bafL1 LYS 107 HE3 0.07 0.06 -0.24 -0.04 2.99 2.85 1bafL1 ARG 108 H -0.41 0.21 0.15 -0.55 8.46 7.85 1bafL1 ARG 108 HA -0.16 0.06 0.44 -0.75 4.34 3.92 1bafL1 ARG 108 HB2 -0.22 -0.08 0.11 -0.04 1.90 1.67 1bafL1 ARG 108 HB3 -0.23 0.14 -0.15 -0.04 1.80 1.52 1bafL1 ARG 108 HG2 -0.61 0.05 -0.26 -0.04 1.67 0.82 1bafL1 ARG 108 HG3 -1.44 -0.09 -0.23 -0.04 1.67 -0.13 1bafL1 ARG 108 HD2 -0.18 0.20 -0.03 -0.04 3.22 3.17 1bafL1 ARG 108 HD3 -0.18 0.02 -0.36 -0.04 3.22 2.66 1bafL1 ALA 109 H -0.11 0.12 0.09 -0.55 8.40 7.95 1bafL1 ALA 109 HA 0.01 -0.02 0.41 -0.75 4.34 3.98 1bafL1 ALA 109 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 1bafL1 ASP 110 H 0.12 0.03 0.15 -0.55 8.40 8.16 1bafL1 ASP 110 HA 0.38 0.09 0.33 -0.75 4.63 4.67 1bafL1 ASP 110 HB2 0.13 -0.08 0.15 -0.04 2.71 2.87 1bafL1 ASP 110 HB3 0.20 0.08 0.09 -0.04 2.70 3.03 1bafL1 ALA 111 H 0.34 0.36 0.48 -0.55 8.40 9.03 1bafL1 ALA 111 HA 0.11 0.18 0.79 -0.75 4.34 4.67 1bafL1 ALA 111 HB3 0.12 -0.01 0.10 -0.04 1.41 1.58 1bafL1 ALA 112 H 0.07 0.14 0.13 -0.55 8.40 8.19 1bafL1 ALA 112 HA -0.04 0.14 0.73 -0.75 4.34 4.41 1bafL1 ALA 112 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1bafL1 PRO 113 HA 0.15 0.29 0.23 -0.51 4.44 4.61 1bafL1 PRO 113 HB2 -0.07 -0.05 -0.21 -0.04 2.28 1.91 1bafL1 PRO 113 HB3 -0.35 0.03 -0.12 -0.04 2.02 1.54 1bafL1 PRO 113 HG2 -0.09 -0.01 0.06 -0.04 2.03 1.95 1bafL1 PRO 113 HG3 -0.25 0.01 -0.06 -0.04 2.03 1.68 1bafL1 PRO 113 HD2 -0.09 0.07 0.13 -0.04 3.68 3.75 1bafL1 PRO 113 HD3 -0.58 0.16 0.15 -0.04 3.65 3.35 1bafL1 THR 114 H 0.10 0.62 0.25 -0.55 8.28 8.69 1bafL1 THR 114 HA 0.04 0.10 0.80 -0.75 4.39 4.57 1bafL1 THR 114 HB 0.08 -0.12 0.19 -0.04 4.32 4.42 1bafL1 THR 114 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 1bafL1 VAL 115 H 0.02 0.26 0.17 -0.55 8.24 8.13 1bafL1 VAL 115 HA 0.05 0.14 0.70 -0.75 4.13 4.27 1bafL1 VAL 115 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1bafL1 VAL 115 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1bafL1 VAL 115 HG23 -0.03 0.06 0.02 -0.04 0.95 0.96 1bafL1 SER 116 H 0.08 0.38 0.22 -0.55 8.46 8.59 1bafL1 SER 116 HA -0.07 0.21 0.88 -0.75 4.49 4.76 1bafL1 SER 116 HB2 0.29 -0.09 0.10 -0.04 3.95 4.21 1bafL1 SER 116 HB3 -0.23 0.00 -0.03 -0.04 3.93 3.63 1bafL1 ILE 117 H -0.25 0.21 0.12 -0.55 8.25 7.78 1bafL1 ILE 117 HA 0.00 0.36 1.02 -0.75 4.18 4.80 1bafL1 ILE 117 HB -0.07 0.01 -0.16 -0.04 1.89 1.63 1bafL1 ILE 117 HG12 0.22 -0.00 -0.24 -0.04 1.49 1.43 1bafL1 ILE 117 HG13 0.19 0.10 -0.06 -0.04 1.21 1.39 1bafL1 ILE 117 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1bafL1 ILE 117 HD13 0.18 -0.03 -0.14 -0.04 0.88 0.84 1bafL1 PHE 118 H 0.18 0.66 0.29 -0.55 8.34 8.93 1bafL1 PHE 118 HA -0.16 0.23 1.06 -0.75 4.62 5.00 1bafL1 PHE 118 HB2 -0.17 -0.11 0.12 -0.04 3.15 2.95 1bafL1 PHE 118 HB3 -0.14 0.09 0.05 -0.04 3.06 3.02 1bafL1 PHE 118 HD2 -0.18 0.10 -0.09 -0.04 7.28 7.07 1bafL1 PHE 118 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.23 1bafL1 PHE 118 HZ 0.18 0.00 -0.07 -0.04 7.32 7.38 1bafL1 PRO 119 HA -0.33 0.11 0.56 -0.51 4.44 4.27 1bafL1 PRO 119 HB2 -0.35 0.06 -0.07 -0.04 2.28 1.88 1bafL1 PRO 119 HB3 -1.03 0.03 0.06 -0.04 2.02 1.04 1bafL1 PRO 119 HG2 -0.59 0.03 0.03 -0.04 2.03 1.46 1bafL1 PRO 119 HG3 -2.02 0.02 -0.02 -0.04 2.03 -0.04 1bafL1 PRO 119 HD2 -0.19 0.08 0.20 -0.04 3.68 3.72 1bafL1 PRO 119 HD3 -0.32 0.24 0.24 -0.04 3.65 3.77 1bafL1 PRO 120 HA -0.14 0.00 0.59 -0.51 4.44 4.39 1bafL1 PRO 120 HB2 -0.24 0.01 0.08 -0.04 2.28 2.09 1bafL1 PRO 120 HB3 -0.27 0.01 0.19 -0.04 2.02 1.91 1bafL1 PRO 120 HG2 -0.41 0.01 0.06 -0.04 2.03 1.65 1bafL1 PRO 120 HG3 -1.05 0.00 -0.02 -0.04 2.03 0.92 1bafL1 PRO 120 HD2 -0.10 0.05 0.19 -0.04 3.68 3.78 1bafL1 PRO 120 HD3 -0.25 0.29 0.10 -0.04 3.65 3.75 1bafL1 SER 121 H -0.09 0.09 0.20 -0.55 8.46 8.11 1bafL1 SER 121 HA -0.04 0.19 0.53 -0.75 4.49 4.40 1bafL1 SER 121 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.89 1bafL1 SER 121 HB3 -0.04 0.14 0.15 -0.04 3.93 4.14 1bafL1 SER 122 H -0.02 0.18 0.18 -0.55 8.46 8.25 1bafL1 SER 122 HA -0.00 0.14 0.33 -0.75 4.49 4.20 1bafL1 SER 122 HB2 0.00 0.06 0.05 -0.04 3.95 4.03 1bafL1 SER 122 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 1bafL1 GLU 123 H -0.02 0.05 -0.15 -0.55 8.60 7.94 1bafL1 GLU 123 HA -0.02 0.10 0.37 -0.75 4.29 4.00 1bafL1 GLU 123 HB2 -0.03 -0.06 0.04 -0.04 2.09 2.00 1bafL1 GLU 123 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 1bafL1 GLU 123 HG2 -0.01 0.07 0.03 -0.04 2.34 2.38 1bafL1 GLU 123 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.27 1bafL1 GLN 124 H -0.04 0.05 -0.30 -0.55 8.47 7.62 1bafL1 GLN 124 HE21 -0.10 0.03 -0.06 -0.04 6.97 6.79 1bafL1 GLN 124 HE22 -0.08 0.02 -0.22 -0.04 7.69 7.37 1bafL1 GLN 124 HA -0.04 0.05 0.34 -0.75 4.36 3.95 1bafL1 GLN 124 HB2 -0.07 -0.10 0.13 -0.04 2.15 2.07 1bafL1 GLN 124 HB3 -0.10 0.08 0.11 -0.04 2.02 2.07 1bafL1 GLN 124 HG2 -0.08 0.15 -0.27 -0.04 2.40 2.16 1bafL1 GLN 124 HG3 -0.06 0.00 0.00 -0.04 2.39 2.29 1bafL1 LEU 125 H -0.06 0.47 -0.08 -0.55 8.37 8.16 1bafL1 LEU 125 HA -0.05 0.23 0.43 -0.75 4.35 4.20 1bafL1 LEU 125 HB2 -0.02 0.09 0.13 -0.04 1.64 1.80 1bafL1 LEU 125 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 1bafL1 LEU 125 HG 0.06 -0.04 -0.00 -0.04 1.64 1.61 1bafL1 LEU 125 HD13 -0.24 0.03 -0.00 -0.04 0.93 0.68 1bafL1 LEU 125 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 1bafL1 THR 126 H -0.02 0.36 -0.50 -0.55 8.28 7.58 1bafL1 THR 126 HA -0.00 0.01 0.30 -0.75 4.39 3.94 1bafL1 THR 126 HB -0.01 0.21 0.14 -0.04 4.32 4.62 1bafL1 THR 126 HG23 -0.00 -0.03 -0.02 -0.04 1.22 1.13 1bafL1 SER 127 H -0.02 0.49 -0.21 -0.55 8.46 8.17 1bafL1 SER 127 HA -0.01 0.10 0.68 -0.75 4.49 4.51 1bafL1 SER 127 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.01 1bafL1 SER 127 HB3 -0.02 -0.01 0.13 -0.04 3.93 4.00 1bafL1 GLY 128 H -0.01 0.60 -0.28 -0.55 8.43 8.19 1bafL1 GLY 128 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1bafL1 GLY 128 HA3 -0.00 0.12 0.69 -0.51 4.01 4.31 1bafL1 GLY 129 H -0.03 0.19 -0.26 -0.55 8.43 7.78 1bafL1 GLY 129 HA2 -0.04 0.18 1.08 -0.51 4.01 4.73 1bafL1 GLY 129 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 1bafL1 ALA 130 H -0.09 0.74 0.13 -0.55 8.40 8.63 1bafL1 ALA 130 HA -0.23 0.07 0.60 -0.75 4.34 4.03 1bafL1 ALA 130 HB3 -0.46 0.01 -0.16 -0.04 1.41 0.75 1bafL1 SER 131 H -0.18 0.09 0.08 -0.55 8.46 7.90 1bafL1 SER 131 HA -0.16 0.30 1.13 -0.75 4.49 5.00 1bafL1 SER 131 HB2 -0.11 -0.08 0.03 -0.04 3.95 3.75 1bafL1 SER 131 HB3 -0.12 0.06 -0.09 -0.04 3.93 3.74 1bafL1 VAL 132 H -0.18 0.82 0.29 -0.55 8.24 8.62 1bafL1 VAL 132 HA -0.00 0.28 0.99 -0.75 4.13 4.64 1bafL1 VAL 132 HB -0.04 -0.09 0.13 -0.04 2.12 2.08 1bafL1 VAL 132 HG13 0.46 -0.00 -0.05 -0.04 0.97 1.34 1bafL1 VAL 132 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.61 1bafL1 VAL 133 H 0.05 0.45 0.13 -0.55 8.24 8.33 1bafL1 VAL 133 HA 0.07 0.25 1.05 -0.75 4.13 4.74 1bafL1 VAL 133 HB -0.23 0.00 0.06 -0.04 2.12 1.91 1bafL1 VAL 133 HG13 -0.62 -0.01 -0.21 -0.04 0.97 0.10 1bafL1 VAL 133 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 1bafL1 CYS 134 H 0.15 0.64 0.27 -0.55 8.50 9.00 1bafL1 CYS 134 HA 0.05 0.40 1.26 -0.75 4.58 5.54 1bafL1 CYS 134 HB2 0.13 -0.02 -0.07 -0.04 2.97 2.96 1bafL1 CYS 134 HB3 0.14 -0.09 0.25 -0.04 2.97 3.22 1bafL1 PHE 135 H 0.12 0.43 0.17 -0.55 8.34 8.51 1bafL1 PHE 135 HA 0.09 0.13 0.83 -0.75 4.62 4.92 1bafL1 PHE 135 HB2 0.20 0.01 0.18 -0.04 3.15 3.49 1bafL1 PHE 135 HB3 0.10 -0.01 -0.02 -0.04 3.06 3.09 1bafL1 PHE 135 HD2 0.14 0.02 -0.09 -0.04 7.28 7.31 1bafL1 PHE 135 HE2 -0.23 0.00 -0.09 -0.04 7.38 7.02 1bafL1 PHE 135 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.00 1bafL1 LEU 136 H 0.21 0.60 0.29 -0.55 8.37 8.92 1bafL1 LEU 136 HA 0.12 0.16 0.74 -0.75 4.35 4.63 1bafL1 LEU 136 HB2 0.20 -0.02 0.25 -0.04 1.64 2.03 1bafL1 LEU 136 HB3 0.04 0.02 -0.02 -0.04 1.64 1.63 1bafL1 LEU 136 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 1bafL1 LEU 136 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.73 1bafL1 LEU 136 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1bafL1 ASN 137 H 0.17 0.74 -0.01 -0.55 8.53 8.88 1bafL1 ASN 137 HD21 -0.16 -0.04 -0.09 -0.04 7.03 6.70 1bafL1 ASN 137 HD22 0.11 0.11 -0.05 -0.04 7.74 7.87 1bafL1 ASN 137 HA 0.17 0.08 1.02 -0.75 4.76 5.28 1bafL1 ASN 137 HB2 0.10 0.17 0.10 -0.04 2.88 3.21 1bafL1 ASN 137 HB3 0.05 -0.02 0.00 -0.04 2.79 2.78 1bafL1 ASN 138 H 0.03 0.07 0.11 -0.55 8.53 8.20 1bafL1 ASN 138 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1bafL1 ASN 138 HD22 0.03 0.06 -0.09 -0.04 7.74 7.70 1bafL1 ASN 138 HA -0.03 -0.01 0.21 -0.75 4.76 4.18 1bafL1 ASN 138 HB2 0.06 0.11 -0.01 -0.04 2.88 3.00 1bafL1 ASN 138 HB3 0.02 -0.00 0.07 -0.04 2.79 2.84 1bafL1 PHE 139 H -0.25 0.65 0.07 -0.55 8.34 8.26 1bafL1 PHE 139 HA 0.03 0.23 0.90 -0.75 4.62 5.03 1bafL1 PHE 139 HB2 -0.43 0.16 -0.06 -0.04 3.15 2.78 1bafL1 PHE 139 HB3 -0.15 -0.05 -0.37 -0.04 3.06 2.45 1bafL1 PHE 139 HD2 0.08 0.13 -0.39 -0.04 7.28 7.06 1bafL1 PHE 139 HE2 0.11 0.12 -0.12 -0.04 7.38 7.45 1bafL1 PHE 139 HZ 0.26 -0.04 -0.19 -0.04 7.32 7.31 1bafL1 TYR 140 H 0.33 0.49 0.30 -0.55 8.29 8.85 1bafL1 TYR 140 HA 0.36 0.03 0.55 -0.75 4.56 4.75 1bafL1 TYR 140 HB2 0.12 0.02 -0.21 -0.04 3.06 2.95 1bafL1 TYR 140 HB3 0.15 0.04 0.07 -0.04 2.98 3.20 1bafL1 TYR 140 HD2 0.13 0.03 -0.11 -0.04 7.15 7.16 1bafL1 TYR 140 HE2 0.15 0.02 0.05 -0.04 6.85 7.03 1bafL1 PRO 141 HA -1.01 0.13 0.36 -0.51 4.44 3.41 1bafL1 PRO 141 HB2 -0.20 -0.10 0.12 -0.04 2.28 2.07 1bafL1 PRO 141 HB3 -0.21 0.08 0.15 -0.04 2.02 1.99 1bafL1 PRO 141 HG2 -0.12 0.03 0.07 -0.04 2.03 1.96 1bafL1 PRO 141 HG3 -0.07 0.04 0.12 -0.04 2.03 2.09 1bafL1 PRO 141 HD2 0.11 0.13 0.66 -0.04 3.68 4.54 1bafL1 PRO 141 HD3 0.16 0.07 0.07 -0.04 3.65 3.91 1bafL1 LYS 142 H -0.40 0.13 0.10 -0.55 8.42 7.70 1bafL1 LYS 142 HA 0.01 0.19 0.25 -0.75 4.32 4.01 1bafL1 LYS 142 HB2 -0.41 0.02 0.05 -0.04 1.87 1.49 1bafL1 LYS 142 HB3 -1.80 0.03 0.07 -0.04 1.79 0.05 1bafL1 LYS 142 HG2 -0.46 -0.06 0.09 -0.04 1.46 1.00 1bafL1 LYS 142 HG3 -0.29 0.01 -0.07 -0.04 1.46 1.06 1bafL1 LYS 142 HD2 -0.35 0.02 -0.03 -0.04 1.69 1.28 1bafL1 LYS 142 HD3 -0.94 0.02 0.00 -0.04 1.68 0.72 1bafL1 LYS 142 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1bafL1 LYS 142 HE3 -0.15 0.00 -0.03 -0.04 2.99 2.78 1bafL1 ASP 143 H -0.07 -0.05 -0.33 -0.55 8.40 7.40 1bafL1 ASP 143 HA -0.01 0.06 0.49 -0.75 4.63 4.42 1bafL1 ASP 143 HB2 -0.10 -0.04 0.11 -0.04 2.71 2.64 1bafL1 ASP 143 HB3 -0.06 0.05 0.02 -0.04 2.70 2.67 1bafL1 ILE 144 H 0.09 0.25 0.32 -0.55 8.25 8.36 1bafL1 ILE 144 HA -0.01 0.22 0.57 -0.75 4.18 4.20 1bafL1 ILE 144 HB -0.34 0.05 -0.20 -0.04 1.89 1.37 1bafL1 ILE 144 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 1bafL1 ILE 144 HG13 -0.12 0.14 -0.05 -0.04 1.21 1.14 1bafL1 ILE 144 HG23 0.13 -0.00 -0.13 -0.04 0.93 0.89 1bafL1 ILE 144 HD13 -0.51 -0.03 -0.13 -0.04 0.88 0.18 1bafL1 ASN 145 H -0.01 0.70 0.33 -0.55 8.53 9.01 1bafL1 ASN 145 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 1bafL1 ASN 145 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 1bafL1 ASN 145 HA 0.08 0.19 0.75 -0.75 4.76 5.02 1bafL1 ASN 145 HB2 0.01 0.00 0.13 -0.04 2.88 2.98 1bafL1 ASN 145 HB3 0.03 0.02 -0.04 -0.04 2.79 2.75 1bafL1 VAL 146 H 0.09 0.22 0.09 -0.55 8.24 8.08 1bafL1 VAL 146 HA -0.04 0.30 0.95 -0.75 4.13 4.58 1bafL1 VAL 146 HB 0.12 -0.03 0.04 -0.04 2.12 2.21 1bafL1 VAL 146 HG13 -0.13 -0.00 -0.20 -0.04 0.97 0.60 1bafL1 VAL 146 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.71 1bafL1 LYS 147 H -0.09 0.77 0.27 -0.55 8.42 8.82 1bafL1 LYS 147 HA 0.08 0.14 0.89 -0.75 4.32 4.68 1bafL1 LYS 147 HB2 -0.01 0.00 -0.04 -0.04 1.87 1.78 1bafL1 LYS 147 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.73 1bafL1 LYS 147 HG2 0.03 0.03 -0.10 -0.04 1.46 1.37 1bafL1 LYS 147 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 1bafL1 LYS 147 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1bafL1 LYS 147 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.55 1bafL1 LYS 147 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 1bafL1 LYS 147 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1bafL1 TRP 148 H 0.25 0.27 0.16 -0.55 7.97 8.10 1bafL1 TRP 148 HE1 0.00 -0.05 -0.21 -0.04 10.20 9.90 1bafL1 TRP 148 HA 0.01 0.33 1.22 -0.75 4.62 5.43 1bafL1 TRP 148 HB2 0.01 0.10 0.12 -0.04 3.23 3.42 1bafL1 TRP 148 HB3 0.02 -0.05 -0.04 -0.04 3.23 3.13 1bafL1 TRP 148 HD1 0.02 0.04 -0.25 -0.04 7.22 6.99 1bafL1 TRP 148 HE3 0.10 -0.01 -0.13 -0.04 7.59 7.50 1bafL1 TRP 148 HZ2 0.01 0.17 -0.11 -0.04 7.44 7.47 1bafL1 TRP 148 HZ3 0.20 -0.04 -0.21 -0.04 7.13 7.04 1bafL1 TRP 148 HH2 0.07 -0.02 -0.34 -0.04 7.19 6.85 1bafL1 LYS 149 H 0.11 0.62 0.18 -0.55 8.42 8.78 1bafL1 LYS 149 HA 0.05 0.37 1.03 -0.75 4.32 5.03 1bafL1 LYS 149 HB2 -0.03 -0.11 0.08 -0.04 1.87 1.77 1bafL1 LYS 149 HB3 -0.03 0.00 -0.27 -0.04 1.79 1.45 1bafL1 LYS 149 HG2 0.01 0.02 -0.52 -0.04 1.46 0.93 1bafL1 LYS 149 HG3 -0.04 -0.02 -0.25 -0.04 1.46 1.12 1bafL1 LYS 149 HD2 -0.03 -0.08 -0.12 -0.04 1.69 1.42 1bafL1 LYS 149 HD3 -0.02 0.23 -0.25 -0.04 1.68 1.60 1bafL1 LYS 149 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1bafL1 LYS 149 HE3 -0.01 -0.03 -0.15 -0.04 2.99 2.76 1bafL1 ILE 150 H -0.04 0.30 0.03 -0.55 8.25 7.99 1bafL1 ILE 150 HA -0.37 0.27 1.09 -0.75 4.18 4.42 1bafL1 ILE 150 HB -0.51 0.04 0.05 -0.04 1.89 1.44 1bafL1 ILE 150 HG12 -0.19 -0.02 0.10 -0.04 1.49 1.34 1bafL1 ILE 150 HG13 -0.65 0.02 0.04 -0.04 1.21 0.58 1bafL1 ILE 150 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 1bafL1 ILE 150 HD13 -0.16 0.00 -0.04 -0.04 0.88 0.65 1bafL1 ASP 151 H -0.34 0.79 0.29 -0.55 8.40 8.59 1bafL1 ASP 151 HA -0.16 -0.07 0.42 -0.75 4.63 4.06 1bafL1 ASP 151 HB2 -0.14 0.11 -0.36 -0.04 2.71 2.28 1bafL1 ASP 151 HB3 -0.03 0.04 0.34 -0.04 2.70 3.01 1bafL1 GLY 152 H -0.10 0.15 -0.31 -0.55 8.43 7.62 1bafL1 GLY 152 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.72 1bafL1 GLY 152 HA3 -0.04 0.18 0.67 -0.51 4.01 4.31 1bafL1 SER 153 H -0.06 0.29 -0.47 -0.55 8.46 7.68 1bafL1 SER 153 HA -0.02 0.13 0.62 -0.75 4.49 4.47 1bafL1 SER 153 HB2 -0.03 0.08 0.05 -0.04 3.95 4.00 1bafL1 SER 153 HB3 -0.02 0.01 -0.15 -0.04 3.93 3.73 1bafL1 GLU 154 H 0.00 0.10 0.13 -0.55 8.60 8.28 1bafL1 GLU 154 HA 0.04 0.27 0.63 -0.75 4.29 4.47 1bafL1 GLU 154 HB2 0.01 -0.01 0.11 -0.04 2.09 2.17 1bafL1 GLU 154 HB3 0.02 -0.05 0.20 -0.04 1.99 2.12 1bafL1 GLU 154 HG2 0.04 0.01 -0.11 -0.04 2.34 2.24 1bafL1 GLU 154 HG3 0.04 0.05 0.00 -0.04 2.34 2.39 1bafL1 ARG 155 H 0.09 0.50 0.33 -0.55 8.46 8.82 1bafL1 ARG 155 HA 0.02 0.16 1.11 -0.75 4.34 4.87 1bafL1 ARG 155 HB2 0.05 0.01 0.05 -0.04 1.90 1.97 1bafL1 ARG 155 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 1bafL1 ARG 155 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.58 1bafL1 ARG 155 HG3 -0.03 0.00 -0.01 -0.04 1.67 1.59 1bafL1 ARG 155 HD2 -0.07 0.04 -0.04 -0.04 3.22 3.10 1bafL1 ARG 155 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.11 1bafL1 GLN 156 H 0.02 0.07 0.24 -0.55 8.47 8.25 1bafL1 GLN 156 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1bafL1 GLN 156 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.67 1bafL1 GLN 156 HA 0.05 0.23 0.91 -0.75 4.36 4.80 1bafL1 GLN 156 HB2 0.04 0.04 -0.05 -0.04 2.15 2.14 1bafL1 GLN 156 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 1bafL1 GLN 156 HG2 0.04 -0.01 0.14 -0.04 2.40 2.53 1bafL1 GLN 156 HG3 0.05 0.03 0.07 -0.04 2.39 2.49 1bafL1 ASN 157 H -0.00 -0.02 0.19 -0.55 8.53 8.15 1bafL1 ASN 157 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1bafL1 ASN 157 HD22 0.00 0.03 0.04 -0.04 7.74 7.78 1bafL1 ASN 157 HA -0.01 0.18 0.80 -0.75 4.76 4.97 1bafL1 ASN 157 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 1bafL1 ASN 157 HB3 -0.01 0.01 0.16 -0.04 2.79 2.92 1bafL1 GLY 158 H -0.03 0.16 0.16 -0.55 8.43 8.17 1bafL1 GLY 158 HA2 -0.07 -0.00 0.38 -0.51 4.01 3.80 1bafL1 GLY 158 HA3 -0.09 0.15 0.31 -0.51 4.01 3.86 1bafL1 VAL 159 H -0.08 0.16 -0.70 -0.55 8.24 7.06 1bafL1 VAL 159 HA -0.25 0.24 0.91 -0.75 4.13 4.28 1bafL1 VAL 159 HB -0.03 0.06 0.02 -0.04 2.12 2.12 1bafL1 VAL 159 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 1bafL1 VAL 159 HG23 -0.34 0.03 -0.19 -0.04 0.95 0.41 1bafL1 LEU 160 H -0.12 0.62 0.26 -0.55 8.37 8.59 1bafL1 LEU 160 HA -0.03 0.15 0.89 -0.75 4.35 4.61 1bafL1 LEU 160 HB2 -0.07 0.01 0.22 -0.04 1.64 1.76 1bafL1 LEU 160 HB3 -0.05 0.00 -0.06 -0.04 1.64 1.50 1bafL1 LEU 160 HG -0.05 0.01 -0.26 -0.04 1.64 1.30 1bafL1 LEU 160 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1bafL1 LEU 160 HD23 -0.01 0.01 0.02 -0.04 0.89 0.88 1bafL1 ASN 161 H -0.08 0.19 0.11 -0.55 8.53 8.21 1bafL1 ASN 161 HD21 0.21 0.02 -0.03 -0.04 7.03 7.18 1bafL1 ASN 161 HD22 0.14 0.02 -0.08 -0.04 7.74 7.78 1bafL1 ASN 161 HA -0.27 0.41 1.21 -0.75 4.76 5.36 1bafL1 ASN 161 HB2 -0.54 -0.01 0.08 -0.04 2.88 2.37 1bafL1 ASN 161 HB3 -0.79 0.04 -0.06 -0.04 2.79 1.93 1bafL1 SER 162 H -0.36 0.61 0.34 -0.55 8.46 8.50 1bafL1 SER 162 HA -0.28 0.22 0.80 -0.75 4.49 4.48 1bafL1 SER 162 HB2 -0.06 0.03 0.01 -0.04 3.95 3.89 1bafL1 SER 162 HB3 -0.07 -0.06 0.11 -0.04 3.93 3.87 1bafL1 TRP 163 H 0.43 0.19 0.15 -0.55 7.97 8.19 1bafL1 TRP 163 HE1 0.12 0.03 -0.10 -0.04 10.20 10.21 1bafL1 TRP 163 HA 0.11 0.23 1.18 -0.75 4.62 5.38 1bafL1 TRP 163 HB2 0.07 -0.04 0.05 -0.04 3.23 3.27 1bafL1 TRP 163 HB3 0.10 0.10 0.05 -0.04 3.23 3.44 1bafL1 TRP 163 HD1 0.19 0.05 -0.10 -0.04 7.22 7.32 1bafL1 TRP 163 HE3 0.06 -0.04 0.03 -0.04 7.59 7.60 1bafL1 TRP 163 HZ2 0.07 0.01 -0.06 -0.04 7.44 7.42 1bafL1 TRP 163 HZ3 0.05 0.03 0.03 -0.04 7.13 7.19 1bafL1 TRP 163 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.19 1bafL1 THR 164 H 0.20 0.65 0.40 -0.55 8.28 8.98 1bafL1 THR 164 HA 0.12 0.14 0.99 -0.75 4.39 4.88 1bafL1 THR 164 HB 0.03 0.06 0.11 -0.04 4.32 4.48 1bafL1 THR 164 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1bafL1 ASP 165 H 0.08 0.08 0.11 -0.55 8.40 8.13 1bafL1 ASP 165 HA 0.19 0.13 0.68 -0.75 4.63 4.88 1bafL1 ASP 165 HB2 0.08 -0.00 0.10 -0.04 2.71 2.85 1bafL1 ASP 165 HB3 0.04 0.06 0.01 -0.04 2.70 2.78 1bafL1 GLN 166 H 0.03 0.06 0.06 -0.55 8.47 8.08 1bafL1 GLN 166 HE21 0.11 0.52 0.14 -0.04 6.97 7.69 1bafL1 GLN 166 HE22 0.24 0.48 0.18 -0.04 7.69 8.55 1bafL1 GLN 166 HA -0.62 0.12 0.12 -0.75 4.36 3.22 1bafL1 GLN 166 HB2 -0.15 -0.05 0.09 -0.04 2.15 2.00 1bafL1 GLN 166 HB3 -0.07 -0.00 0.07 -0.04 2.02 1.98 1bafL1 GLN 166 HG2 -0.15 0.03 -0.23 -0.04 2.40 2.01 1bafL1 GLN 166 HG3 -0.48 0.10 -0.30 -0.04 2.39 1.67 1bafL1 ASP 167 H -0.25 0.66 0.12 -0.55 8.40 8.38 1bafL1 ASP 167 HA -0.07 0.08 0.35 -0.75 4.63 4.24 1bafL1 ASP 167 HB2 -0.10 0.24 0.15 -0.04 2.71 2.96 1bafL1 ASP 167 HB3 -0.09 -0.36 0.11 -0.04 2.70 2.32 1bafL1 SER 168 H -0.04 0.10 0.18 -0.55 8.46 8.16 1bafL1 SER 168 HA -0.02 0.17 0.33 -0.75 4.49 4.21 1bafL1 SER 168 HB2 -0.01 0.06 0.07 -0.04 3.95 4.02 1bafL1 SER 168 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 1bafL1 LYS 169 H -0.04 -0.10 -0.18 -0.55 8.42 7.55 1bafL1 LYS 169 HA -0.02 0.33 1.10 -0.75 4.32 4.97 1bafL1 LYS 169 HB2 -0.02 -0.08 0.12 -0.04 1.87 1.84 1bafL1 LYS 169 HB3 -0.02 0.05 0.02 -0.04 1.79 1.80 1bafL1 LYS 169 HG2 -0.02 -0.09 -0.22 -0.04 1.46 1.09 1bafL1 LYS 169 HG3 -0.01 0.00 -0.03 -0.04 1.46 1.38 1bafL1 LYS 169 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1bafL1 LYS 169 HD3 -0.01 0.05 0.06 -0.04 1.68 1.73 1bafL1 LYS 169 HE2 -0.01 -0.09 -0.19 -0.04 2.99 2.65 1bafL1 LYS 169 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1bafL1 ASP 170 H -0.04 -0.02 0.01 -0.55 8.40 7.80 1bafL1 ASP 170 HA -0.04 0.26 0.53 -0.75 4.63 4.62 1bafL1 ASP 170 HB2 -0.03 0.09 0.06 -0.04 2.71 2.79 1bafL1 ASP 170 HB3 -0.03 0.00 0.03 -0.04 2.70 2.66 1bafL1 SER 171 H -0.07 0.03 -0.37 -0.55 8.46 7.50 1bafL1 SER 171 HA -0.10 0.26 0.13 -0.75 4.49 4.02 1bafL1 SER 171 HB2 -0.13 0.20 0.13 -0.04 3.95 4.10 1bafL1 SER 171 HB3 -0.11 -0.03 0.10 -0.04 3.93 3.85 1bafL1 THR 172 H -0.11 -0.11 -0.18 -0.55 8.28 7.34 1bafL1 THR 172 HA -0.00 0.35 0.81 -0.75 4.39 4.80 1bafL1 THR 172 HB 0.01 0.08 -0.35 -0.04 4.32 4.01 1bafL1 THR 172 HG23 0.01 0.03 -0.36 -0.04 1.22 0.86 1bafL1 TYR 173 H -0.08 0.80 0.24 -0.55 8.29 8.69 1bafL1 TYR 173 HA -0.15 0.20 0.89 -0.75 4.56 4.74 1bafL1 TYR 173 HB2 -0.81 0.05 0.03 -0.04 3.06 2.28 1bafL1 TYR 173 HB3 -0.21 0.06 0.09 -0.04 2.98 2.88 1bafL1 TYR 173 HD2 -0.07 0.25 0.02 -0.04 7.15 7.31 1bafL1 TYR 173 HE2 -0.11 -0.04 0.02 -0.04 6.85 6.68 1bafL1 SER 174 H 0.00 0.30 0.22 -0.55 8.46 8.43 1bafL1 SER 174 HA 0.01 0.32 0.83 -0.75 4.49 4.89 1bafL1 SER 174 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 1bafL1 SER 174 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 1bafL1 MET 175 H 0.27 0.60 0.20 -0.55 8.47 8.99 1bafL1 MET 175 HA 0.01 0.24 1.13 -0.75 4.52 5.15 1bafL1 MET 175 HB2 0.23 0.01 -0.20 -0.04 2.15 2.16 1bafL1 MET 175 HB3 0.34 0.00 -0.03 -0.04 2.03 2.31 1bafL1 MET 175 HG2 -0.29 0.00 -0.52 -0.04 2.63 1.77 1bafL1 MET 175 HG3 -1.34 -0.03 -0.28 -0.04 2.56 0.87 1bafL1 MET 175 HE3 -0.00 -0.00 -0.15 -0.04 2.10 1.90 1bafL1 SER 176 H -0.07 0.54 0.32 -0.55 8.46 8.69 1bafL1 SER 176 HA 0.23 0.22 1.13 -0.75 4.49 5.32 1bafL1 SER 176 HB2 0.21 0.01 -0.07 -0.04 3.95 4.06 1bafL1 SER 176 HB3 0.35 -0.03 -0.00 -0.04 3.93 4.21 1bafL1 SER 177 H 0.12 0.68 0.35 -0.55 8.46 9.06 1bafL1 SER 177 HA 0.01 0.28 1.15 -0.75 4.49 5.18 1bafL1 SER 177 HB2 0.15 -0.00 -0.01 -0.04 3.95 4.05 1bafL1 SER 177 HB3 0.34 0.00 0.18 -0.04 3.93 4.41 1bafL1 THR 178 H -0.02 0.69 0.23 -0.55 8.28 8.63 1bafL1 THR 178 HA -0.01 0.30 1.24 -0.75 4.39 5.17 1bafL1 THR 178 HB -0.07 0.02 0.16 -0.04 4.32 4.39 1bafL1 THR 178 HG23 -0.10 -0.02 -0.29 -0.04 1.22 0.76 1bafL1 LEU 179 H -0.48 0.68 0.29 -0.55 8.37 8.32 1bafL1 LEU 179 HA -0.44 0.34 0.96 -0.75 4.35 4.46 1bafL1 LEU 179 HB2 -1.57 -0.02 -0.03 -0.04 1.64 -0.02 1bafL1 LEU 179 HB3 -1.17 0.00 0.17 -0.04 1.64 0.60 1bafL1 LEU 179 HG -0.28 -0.06 -0.23 -0.04 1.64 1.03 1bafL1 LEU 179 HD13 -0.23 0.04 -0.13 -0.04 0.93 0.56 1bafL1 LEU 179 HD23 -0.38 -0.02 -0.12 -0.04 0.89 0.34 1bafL1 THR 180 H -0.19 0.68 0.29 -0.55 8.28 8.51 1bafL1 THR 180 HA -0.14 0.11 1.10 -0.75 4.39 4.71 1bafL1 THR 180 HB -0.09 0.00 0.13 -0.04 4.32 4.33 1bafL1 THR 180 HG23 -0.06 -0.02 -0.10 -0.04 1.22 0.99 1bafL1 LEU 181 H -0.10 0.54 0.26 -0.55 8.37 8.52 1bafL1 LEU 181 HA -0.01 0.12 0.65 -0.75 4.35 4.36 1bafL1 LEU 181 HB2 0.01 0.07 -0.04 -0.04 1.64 1.64 1bafL1 LEU 181 HB3 0.09 -0.12 0.08 -0.04 1.64 1.65 1bafL1 LEU 181 HG -0.05 -0.01 -0.60 -0.04 1.64 0.94 1bafL1 LEU 181 HD13 0.21 -0.00 -0.18 -0.04 0.93 0.92 1bafL1 LEU 181 HD23 0.06 0.02 -0.08 -0.04 0.89 0.85 1bafL1 THR 182 H 0.04 0.13 0.17 -0.55 8.28 8.06 1bafL1 THR 182 HA -0.00 0.32 1.14 -0.75 4.39 5.10 1bafL1 THR 182 HB 0.01 0.07 0.08 -0.04 4.32 4.43 1bafL1 THR 182 HG23 0.03 -0.05 0.07 -0.04 1.22 1.23 1bafL1 LYS 183 H 0.02 0.78 0.08 -0.55 8.42 8.74 1bafL1 LYS 183 HA 0.10 0.05 -0.01 -0.75 4.32 3.71 1bafL1 LYS 183 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 1bafL1 LYS 183 HB3 0.04 -0.05 0.13 -0.04 1.79 1.86 1bafL1 LYS 183 HG2 0.11 -0.05 -0.07 -0.04 1.46 1.41 1bafL1 LYS 183 HG3 0.06 0.05 0.01 -0.04 1.46 1.54 1bafL1 LYS 183 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1bafL1 LYS 183 HD3 0.03 0.05 0.00 -0.04 1.68 1.72 1bafL1 LYS 183 HE2 0.05 -0.02 -0.15 -0.04 2.99 2.83 1bafL1 LYS 183 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 1bafL1 ASP 184 H 0.05 0.11 -0.20 -0.55 8.40 7.81 1bafL1 ASP 184 HA 0.04 0.10 0.27 -0.75 4.63 4.29 1bafL1 ASP 184 HB2 0.03 -0.03 0.02 -0.04 2.71 2.69 1bafL1 ASP 184 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 1bafL1 GLU 185 H 0.07 0.27 -0.14 -0.55 8.60 8.26 1bafL1 GLU 185 HA 0.06 0.09 0.50 -0.75 4.29 4.20 1bafL1 GLU 185 HB2 0.07 -0.07 0.16 -0.04 2.09 2.22 1bafL1 GLU 185 HB3 0.12 -0.04 0.17 -0.04 1.99 2.20 1bafL1 GLU 185 HG2 0.19 0.05 -0.03 -0.04 2.34 2.51 1bafL1 GLU 185 HG3 0.09 0.01 0.05 -0.04 2.34 2.46 1bafL1 TYR 186 H 0.21 0.44 -0.17 -0.55 8.29 8.22 1bafL1 TYR 186 HA 0.21 0.01 0.18 -0.75 4.56 4.20 1bafL1 TYR 186 HB2 -0.00 -0.07 -0.13 -0.04 3.06 2.82 1bafL1 TYR 186 HB3 0.02 0.14 -0.05 -0.04 2.98 3.06 1bafL1 TYR 186 HD2 -0.17 0.00 -0.11 -0.04 7.15 6.84 1bafL1 TYR 186 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.52 1bafL1 GLU 187 H 0.11 0.58 -0.12 -0.55 8.60 8.62 1bafL1 GLU 187 HA -0.18 0.13 0.51 -0.75 4.29 4.00 1bafL1 GLU 187 HB2 0.02 0.00 0.05 -0.04 2.09 2.13 1bafL1 GLU 187 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.02 1bafL1 GLU 187 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1bafL1 GLU 187 HG3 0.17 0.18 0.04 -0.04 2.34 2.69 1bafL1 ARG 188 H -0.05 0.42 -0.50 -0.55 8.46 7.78 1bafL1 ARG 188 HA -0.14 0.17 1.03 -0.75 4.34 4.65 1bafL1 ARG 188 HB2 -0.20 -0.09 0.19 -0.04 1.90 1.76 1bafL1 ARG 188 HB3 -0.11 -0.00 0.06 -0.04 1.80 1.71 1bafL1 ARG 188 HG2 -0.13 0.28 0.15 -0.04 1.67 1.92 1bafL1 ARG 188 HG3 -0.53 -0.08 -0.01 -0.04 1.67 1.01 1bafL1 ARG 188 HD2 -0.04 -0.08 0.01 -0.04 3.22 3.07 1bafL1 ARG 188 HD3 -0.09 -0.05 0.03 -0.04 3.22 3.06 1bafL1 HIS 189 H -0.05 0.42 -0.22 -0.55 8.41 8.01 1bafL1 HIS 189 HA -0.08 0.08 0.50 -0.75 4.63 4.38 1bafL1 HIS 189 HB2 0.08 0.10 0.01 -0.04 3.26 3.40 1bafL1 HIS 189 HB3 -0.28 -0.14 -0.00 -0.04 3.20 2.73 1bafL1 HIS 189 HD2 0.08 0.06 -0.18 -0.04 6.97 6.88 1bafL1 HIS 189 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.64 1bafL1 ASN 190 H -0.05 0.05 0.11 -0.55 8.53 8.09 1bafL1 ASN 190 HD21 -0.02 0.13 -0.13 -0.04 7.03 6.98 1bafL1 ASN 190 HD22 -0.01 -0.07 -0.14 -0.04 7.74 7.49 1bafL1 ASN 190 HA -0.04 0.29 0.99 -0.75 4.76 5.24 1bafL1 ASN 190 HB2 -0.04 0.10 -0.13 -0.04 2.88 2.77 1bafL1 ASN 190 HB3 -0.06 -0.03 0.03 -0.04 2.79 2.69 1bafL1 SER 191 H -0.18 0.04 0.16 -0.55 8.46 7.94 1bafL1 SER 191 HA -0.21 0.27 1.16 -0.75 4.49 4.96 1bafL1 SER 191 HB2 -0.17 -0.20 0.22 -0.04 3.95 3.76 1bafL1 SER 191 HB3 -0.14 0.09 -0.04 -0.04 3.93 3.80 1bafL1 TYR 192 H -0.29 0.79 0.28 -0.55 8.29 8.51 1bafL1 TYR 192 HA 0.04 0.17 0.98 -0.75 4.56 4.99 1bafL1 TYR 192 HB2 -0.45 0.00 0.14 -0.04 3.06 2.71 1bafL1 TYR 192 HB3 0.32 -0.00 -0.00 -0.04 2.98 3.25 1bafL1 TYR 192 HD2 -0.19 0.00 -0.15 -0.04 7.15 6.77 1bafL1 TYR 192 HE2 -0.07 0.08 -0.21 -0.04 6.85 6.61 1bafL1 THR 193 H 0.03 0.52 0.12 -0.55 8.28 8.40 1bafL1 THR 193 HA -0.05 0.22 1.15 -0.75 4.39 4.96 1bafL1 THR 193 HB -0.07 0.01 -0.12 -0.04 4.32 4.11 1bafL1 THR 193 HG23 -0.07 0.04 -0.17 -0.04 1.22 0.97 1bafL1 CYS 194 H -0.23 0.82 0.28 -0.55 8.50 8.82 1bafL1 CYS 194 HA -0.95 0.19 1.02 -0.75 4.58 4.08 1bafL1 CYS 194 HB2 -1.09 -0.02 -0.05 -0.04 2.97 1.77 1bafL1 CYS 194 HB3 -0.37 0.04 0.16 -0.04 2.97 2.76 1bafL1 GLU 195 H -0.41 0.62 0.23 -0.55 8.60 8.50 1bafL1 GLU 195 HA -0.14 0.22 0.89 -0.75 4.29 4.51 1bafL1 GLU 195 HB2 -0.14 -0.04 -0.27 -0.04 2.09 1.60 1bafL1 GLU 195 HB3 -0.12 -0.02 0.14 -0.04 1.99 1.95 1bafL1 GLU 195 HG2 -0.06 -0.00 -0.23 -0.04 2.34 2.00 1bafL1 GLU 195 HG3 -0.07 0.02 -0.23 -0.04 2.34 2.02 1bafL1 ALA 196 H -0.10 0.70 0.26 -0.55 8.40 8.71 1bafL1 ALA 196 HA -0.08 0.29 1.14 -0.75 4.34 4.95 1bafL1 ALA 196 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.33 1bafL1 THR 197 H -0.04 0.74 0.36 -0.55 8.28 8.79 1bafL1 THR 197 HA -0.01 0.17 0.84 -0.75 4.39 4.63 1bafL1 THR 197 HB -0.02 0.07 0.02 -0.04 4.32 4.35 1bafL1 THR 197 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1bafL1 HIS 198 H 0.04 0.36 0.11 -0.55 8.41 8.38 1bafL1 HIS 198 HA -0.08 0.23 0.89 -0.75 4.63 4.92 1bafL1 HIS 198 HB2 -0.19 0.01 -0.11 -0.04 3.26 2.93 1bafL1 HIS 198 HB3 -0.06 -0.01 -0.01 -0.04 3.20 3.07 1bafL1 HIS 198 HD2 -0.19 0.11 -0.11 -0.04 6.97 6.74 1bafL1 HIS 198 HE1 0.14 0.28 0.07 -0.04 7.75 8.20 1bafL1 LYS 199 H -0.59 0.30 0.12 -0.55 8.42 7.69 1bafL1 LYS 199 HA -0.12 0.03 0.26 -0.75 4.32 3.74 1bafL1 LYS 199 HB2 -0.16 -0.02 0.13 -0.04 1.87 1.78 1bafL1 LYS 199 HB3 -0.48 0.06 0.21 -0.04 1.79 1.54 1bafL1 LYS 199 HG2 -0.11 0.02 0.10 -0.04 1.46 1.43 1bafL1 LYS 199 HG3 -0.06 0.07 -0.20 -0.04 1.46 1.23 1bafL1 LYS 199 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1bafL1 LYS 199 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 1bafL1 LYS 199 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1bafL1 LYS 199 HE3 -0.04 -0.02 0.05 -0.04 2.99 2.94 1bafL1 THR 200 H 0.19 0.11 -0.48 -0.55 8.28 7.55 1bafL1 THR 200 HA 0.07 0.04 0.14 -0.75 4.39 3.89 1bafL1 THR 200 HB 0.12 -0.02 0.10 -0.04 4.32 4.48 1bafL1 THR 200 HG23 0.23 -0.01 -0.15 -0.04 1.22 1.25 1bafL1 SER 201 H 0.03 0.40 -0.69 -0.55 8.46 7.65 1bafL1 SER 201 HA 0.02 -0.06 0.40 -0.75 4.49 4.10 1bafL1 SER 201 HB2 0.03 0.13 0.18 -0.04 3.95 4.25 1bafL1 SER 201 HB3 0.03 -0.01 -0.06 -0.04 3.93 3.85 1bafL1 THR 202 H 0.01 0.09 0.12 -0.55 8.28 7.95 1bafL1 THR 202 HA -0.01 0.10 0.36 -0.75 4.39 4.09 1bafL1 THR 202 HB -0.00 0.01 -0.05 -0.04 4.32 4.24 1bafL1 THR 202 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 1bafL1 SER 203 H 0.00 -0.03 -0.09 -0.55 8.46 7.80 1bafL1 SER 203 HA -0.01 0.12 0.71 -0.75 4.49 4.55 1bafL1 SER 203 HB2 -0.01 0.10 -0.03 -0.04 3.95 3.97 1bafL1 SER 203 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.92 1bafL1 PRO 204 HA -0.02 0.14 0.60 -0.51 4.44 4.66 1bafL1 PRO 204 HB2 -0.04 -0.02 -0.27 -0.04 2.28 1.91 1bafL1 PRO 204 HB3 -0.02 -0.00 -0.08 -0.04 2.02 1.87 1bafL1 PRO 204 HG2 -0.03 -0.04 -0.01 -0.04 2.03 1.92 1bafL1 PRO 204 HG3 -0.02 0.01 -0.03 -0.04 2.03 1.94 1bafL1 PRO 204 HD2 -0.01 0.01 0.23 -0.04 3.68 3.86 1bafL1 PRO 204 HD3 -0.01 0.23 0.21 -0.04 3.65 4.03 1bafL1 ILE 205 H -0.03 0.55 0.28 -0.55 8.25 8.50 1bafL1 ILE 205 HA -0.03 0.11 0.79 -0.75 4.18 4.30 1bafL1 ILE 205 HB -0.04 -0.07 0.27 -0.04 1.89 2.01 1bafL1 ILE 205 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.45 1bafL1 ILE 205 HG13 -0.02 0.03 0.10 -0.04 1.21 1.29 1bafL1 ILE 205 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1bafL1 ILE 205 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 1bafL1 VAL 206 H -0.04 0.28 0.06 -0.55 8.24 7.99 1bafL1 VAL 206 HA -0.09 0.26 1.07 -0.75 4.13 4.61 1bafL1 VAL 206 HB -0.06 -0.02 -0.13 -0.04 2.12 1.86 1bafL1 VAL 206 HG13 -0.04 0.04 0.03 -0.04 0.97 0.96 1bafL1 VAL 206 HG23 -0.07 -0.02 -0.21 -0.04 0.95 0.61 1bafL1 LYS 207 H -0.11 0.74 0.28 -0.55 8.42 8.77 1bafL1 LYS 207 HA -0.05 0.18 1.02 -0.75 4.32 4.72 1bafL1 LYS 207 HB2 -0.10 -0.00 0.03 -0.04 1.87 1.76 1bafL1 LYS 207 HB3 -0.06 -0.05 -0.08 -0.04 1.79 1.55 1bafL1 LYS 207 HG2 -0.05 -0.02 -0.25 -0.04 1.46 1.10 1bafL1 LYS 207 HG3 -0.05 0.06 -0.36 -0.04 1.46 1.07 1bafL1 LYS 207 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 1bafL1 LYS 207 HD3 -0.04 0.04 0.07 -0.04 1.68 1.71 1bafL1 LYS 207 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1bafL1 LYS 207 HE3 -0.02 0.16 0.05 -0.04 2.99 3.14 1bafL1 SER 208 H -0.02 0.23 0.08 -0.55 8.46 8.21 1bafL1 SER 208 HA -0.00 0.21 1.29 -0.75 4.49 5.24 1bafL1 SER 208 HB2 -0.04 -0.02 -0.22 -0.04 3.95 3.63 1bafL1 SER 208 HB3 -0.01 0.00 0.03 -0.04 3.93 3.91 1bafL1 PHE 209 H 0.15 0.63 0.36 -0.55 8.34 8.93 1bafL1 PHE 209 HA 0.03 0.15 0.98 -0.75 4.62 5.03 1bafL1 PHE 209 HB2 0.03 0.04 0.04 -0.04 3.15 3.22 1bafL1 PHE 209 HB3 0.06 -0.01 0.01 -0.04 3.06 3.07 1bafL1 PHE 209 HD2 0.13 0.02 -0.17 -0.04 7.28 7.22 1bafL1 PHE 209 HE2 0.08 0.01 -0.15 -0.04 7.38 7.28 1bafL1 PHE 209 HZ 0.25 0.03 -0.06 -0.04 7.32 7.50 1bafL1 ASN 210 H 0.19 0.21 0.11 -0.55 8.53 8.49 1bafL1 ASN 210 HD21 -0.07 0.01 -0.28 -0.04 7.03 6.65 1bafL1 ASN 210 HD22 -0.08 -0.07 -0.11 -0.04 7.74 7.44 1bafL1 ASN 210 HA -0.22 0.29 1.13 -0.75 4.76 5.21 1bafL1 ASN 210 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 1bafL1 ASN 210 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.70 1bafL1 ARG 211 H -0.15 0.72 0.25 -0.55 8.46 8.73 1bafL1 ARG 211 HA 0.34 -0.02 0.16 -0.75 4.34 4.07 1bafL1 ARG 211 HB2 -0.01 0.07 0.19 -0.04 1.90 2.10 1bafL1 ARG 211 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 1bafL1 ARG 211 HG2 0.07 -0.05 0.15 -0.04 1.67 1.80 1bafL1 ARG 211 HG3 0.25 -0.06 0.05 -0.04 1.67 1.87 1bafL1 ARG 211 HD2 -0.44 -0.10 -0.04 -0.04 3.22 2.60 1bafL1 ARG 211 HD3 -0.70 0.03 -0.02 -0.04 3.22 2.48 1bafL1 ASN 212 H 0.04 0.09 -0.52 -0.55 8.53 7.60 1bafL1 ASN 212 HD21 0.01 -0.05 0.04 -0.04 7.03 7.00 1bafL1 ASN 212 HD22 0.03 0.04 0.20 -0.04 7.74 7.97 1bafL1 ASN 212 HA 0.05 0.12 0.87 -0.75 4.76 5.05 1bafL1 ASN 212 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 1bafL1 ASN 212 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 1bafL1 GLU 213 H 0.09 0.16 -0.21 -0.55 8.60 8.10 1bafL1 GLU 213 HA 0.06 0.23 0.95 -0.75 4.29 4.78 1bafL1 GLU 213 HB2 0.08 -0.03 0.19 -0.04 2.09 2.29 1bafL1 GLU 213 HB3 0.14 0.08 -0.05 -0.04 1.99 2.12 1bafL1 GLU 213 HG2 0.15 -0.00 -0.05 -0.04 2.34 2.40 1bafL1 GLU 213 HG3 0.27 0.04 -0.20 -0.04 2.34 2.41 1bafL1 CYS 214 H 0.05 0.17 0.04 -0.55 8.50 8.21 1bafL1 CYS 214 HA 0.03 0.10 0.34 -0.75 4.58 4.29 1bafL1 CYS 214 HB2 0.03 0.04 -0.45 -0.04 2.97 2.54 1bafL1 CYS 214 HB3 0.02 -0.02 0.00 -0.04 2.97 2.93