============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 19 1.000 0.061 9.656 -3.996 -99.200 -91.000 HIS 28 0.900 -18.757 11.657 -3.644 -99.200 -91.000 PHE 35 1.000 -1.354 2.897 3.108 -99.200 -91.000 HIS 64 0.900 6.997 2.164 -3.138 -99.200 -91.000 PHE 65 1.000 12.732 -2.609 -3.530 -99.200 -91.000 PHE 68 1.000 4.481 -0.373 8.703 -99.200 -91.000 TYR 73 0.840 -4.685 -14.062 12.402 -99.200 -91.000 PHE 75 1.000 -9.712 -14.560 10.363 -99.200 -91.000 HIS 79 0.900 -4.828 -20.377 3.594 -99.200 -91.000 TRP 83 1.040 2.857 -9.723 0.994 -99.200 -91.000 TRP6 83 1.020 3.607 -10.392 -1.140 -99.200 -91.000 PHE 84 1.000 0.423 -2.361 5.341 -99.200 -91.000 TRP 85 1.040 6.201 -3.911 -0.750 -99.200 -91.000 TRP6 85 1.020 8.209 -5.127 -0.990 -99.200 -91.000 TRP 90 1.040 6.295 11.896 -5.352 -99.200 -91.000 TRP6 90 1.020 5.544 12.223 -3.144 -99.200 -91.000 TRP 95 1.040 2.796 8.494 -13.375 -99.200 -91.000 TRP6 95 1.020 2.609 6.605 -14.780 -99.200 -91.000 TRP 104 1.040 2.469 16.948 -2.144 -99.200 -91.000 TRP6 104 1.020 2.095 19.181 -1.484 -99.200 -91.000 PHE 115 1.000 -6.571 1.441 6.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1punA16 MET 1 HA 0.03 -0.08 0.17 -0.75 4.52 3.89 1punA16 MET 1 HB2 -0.12 -0.02 -0.04 -0.04 2.15 1.93 1punA16 MET 1 HB3 -0.13 0.03 -0.21 -0.04 2.03 1.69 1punA16 MET 1 HG2 0.00 -0.01 0.01 -0.04 2.63 2.60 1punA16 MET 1 HG3 -0.04 -0.01 -0.03 -0.04 2.56 2.44 1punA16 MET 1 HE3 0.05 -0.00 0.02 -0.04 2.10 2.13 1punA16 LYS 2 H 0.09 0.17 0.00 -0.55 8.42 8.12 1punA16 LYS 2 HA 0.04 0.06 0.56 -0.75 4.32 4.22 1punA16 LYS 2 HB2 0.05 0.05 0.21 -0.04 1.87 2.14 1punA16 LYS 2 HB3 0.10 -0.03 0.31 -0.04 1.79 2.13 1punA16 LYS 2 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1punA16 LYS 2 HG3 0.04 -0.02 -0.07 -0.04 1.46 1.37 1punA16 LYS 2 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1punA16 LYS 2 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1punA16 LYS 2 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1punA16 LYS 2 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1punA16 LYS 3 H 0.03 0.27 0.27 -0.55 8.42 8.44 1punA16 LYS 3 HA 0.15 0.26 0.98 -0.75 4.32 4.96 1punA16 LYS 3 HB2 0.05 -0.06 -0.05 -0.04 1.87 1.77 1punA16 LYS 3 HB3 -0.10 0.03 -0.29 -0.04 1.79 1.39 1punA16 LYS 3 HG2 -0.05 0.03 -0.06 -0.04 1.46 1.34 1punA16 LYS 3 HG3 -0.00 0.02 0.16 -0.04 1.46 1.60 1punA16 LYS 3 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 1punA16 LYS 3 HD3 0.03 -0.04 -0.46 -0.04 1.68 1.17 1punA16 LYS 3 HE2 0.02 0.01 -0.13 -0.04 2.99 2.85 1punA16 LYS 3 HE3 0.03 0.01 -0.10 -0.04 2.99 2.89 1punA16 LEU 4 H 0.09 0.88 0.37 -0.55 8.37 9.16 1punA16 LEU 4 HA 0.01 0.09 0.81 -0.75 4.35 4.50 1punA16 LEU 4 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.66 1punA16 LEU 4 HB3 0.01 0.06 -0.13 -0.04 1.64 1.53 1punA16 LEU 4 HG 0.05 0.10 0.22 -0.04 1.64 1.97 1punA16 LEU 4 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 1punA16 LEU 4 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1punA16 GLN 5 H -0.04 0.12 0.16 -0.55 8.47 8.17 1punA16 GLN 5 HA -0.06 0.16 1.04 -0.75 4.36 4.75 1punA16 GLN 5 HB2 -0.21 -0.10 -0.00 -0.04 2.15 1.80 1punA16 GLN 5 HB3 -0.45 0.04 0.03 -0.04 2.02 1.60 1punA16 GLN 5 HG2 0.15 0.03 -0.18 -0.04 2.40 2.35 1punA16 GLN 5 HG3 0.06 0.01 -0.11 -0.04 2.39 2.31 1punA16 GLN 5 HE21 0.28 0.01 -0.14 -0.04 6.97 7.08 1punA16 GLN 5 HE22 0.41 -0.00 -0.11 -0.04 7.69 7.94 1punA16 ILE 6 H -0.42 0.90 0.49 -0.55 8.25 8.67 1punA16 ILE 6 HA -0.25 -0.10 0.80 -0.75 4.18 3.88 1punA16 ILE 6 HB -0.08 0.03 0.10 -0.04 1.89 1.90 1punA16 ILE 6 HG12 -0.09 0.01 -0.02 -0.04 1.49 1.35 1punA16 ILE 6 HG13 -0.12 0.16 -0.08 -0.04 1.21 1.13 1punA16 ILE 6 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1punA16 ILE 6 HD13 -0.04 -0.01 -0.29 -0.04 0.88 0.50 1punA16 ALA 7 H -0.18 0.19 0.13 -0.55 8.40 7.99 1punA16 ALA 7 HA 0.06 0.16 1.21 -0.75 4.34 5.02 1punA16 ALA 7 HB3 0.22 -0.04 -0.01 -0.04 1.41 1.54 1punA16 VAL 8 H 0.15 0.88 0.45 -0.55 8.24 9.17 1punA16 VAL 8 HA 0.01 0.31 1.19 -0.75 4.13 4.88 1punA16 VAL 8 HB -0.38 0.27 0.17 -0.04 2.12 2.13 1punA16 VAL 8 HG13 -0.27 -0.04 -0.25 -0.04 0.97 0.36 1punA16 VAL 8 HG23 -0.99 -0.04 -0.19 -0.04 0.95 -0.32 1punA16 GLY 9 H 0.18 0.57 0.15 -0.55 8.43 8.78 1punA16 GLY 9 HA2 0.19 0.03 0.82 -0.51 4.01 4.54 1punA16 GLY 9 HA3 0.25 0.06 0.28 -0.51 4.01 4.09 1punA16 ILE 10 H -0.06 0.25 0.20 -0.55 8.25 8.09 1punA16 ILE 10 HA -0.41 0.15 0.72 -0.75 4.18 3.88 1punA16 ILE 10 HB -0.37 -0.04 0.09 -0.04 1.89 1.54 1punA16 ILE 10 HG12 -0.38 0.01 -0.08 -0.04 1.49 0.99 1punA16 ILE 10 HG13 -1.00 0.05 -0.05 -0.04 1.21 0.17 1punA16 ILE 10 HG23 -0.15 0.00 -0.16 -0.04 0.93 0.59 1punA16 ILE 10 HD13 -0.59 -0.00 -0.06 -0.04 0.88 0.19 1punA16 ILE 11 H -0.16 0.25 0.02 -0.55 8.25 7.81 1punA16 ILE 11 HA -0.03 0.01 0.46 -0.75 4.18 3.87 1punA16 ILE 11 HB 0.01 0.10 0.11 -0.04 1.89 2.07 1punA16 ILE 11 HG12 0.00 -0.04 -0.13 -0.04 1.49 1.28 1punA16 ILE 11 HG13 -0.04 0.07 -0.01 -0.04 1.21 1.19 1punA16 ILE 11 HG23 0.23 -0.02 -0.27 -0.04 0.93 0.84 1punA16 ILE 11 HD13 0.22 0.00 -0.03 -0.04 0.88 1.03 1punA16 ARG 12 H 0.12 0.09 -0.15 -0.55 8.46 7.97 1punA16 ARG 12 HA 0.17 -0.01 0.26 -0.75 4.34 4.01 1punA16 ARG 12 HB2 0.09 -0.12 -0.54 -0.04 1.90 1.29 1punA16 ARG 12 HB3 0.07 0.32 -0.15 -0.04 1.80 1.99 1punA16 ARG 12 HG2 0.03 -0.14 -0.14 -0.04 1.67 1.39 1punA16 ARG 12 HG3 0.04 0.20 0.13 -0.04 1.67 2.00 1punA16 ARG 12 HD2 0.05 -0.19 -0.10 -0.04 3.22 2.94 1punA16 ARG 12 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 1punA16 ASN 13 H 0.12 0.03 -0.11 -0.55 8.53 8.02 1punA16 ASN 13 HA -0.76 0.16 0.85 -0.75 4.76 4.26 1punA16 ASN 13 HB2 0.40 0.19 0.15 -0.04 2.88 3.57 1punA16 ASN 13 HB3 0.04 -0.29 0.19 -0.04 2.79 2.68 1punA16 ASN 13 HD21 -0.16 -0.23 0.09 -0.04 7.03 6.68 1punA16 ASN 13 HD22 -0.46 0.12 0.09 -0.04 7.74 7.45 1punA16 GLU 14 H -0.65 0.17 0.19 -0.55 8.60 7.75 1punA16 GLU 14 HA -0.24 0.10 0.38 -0.75 4.29 3.77 1punA16 GLU 14 HB2 -0.37 0.04 0.18 -0.04 2.09 1.90 1punA16 GLU 14 HB3 -0.36 -0.08 0.16 -0.04 1.99 1.67 1punA16 GLU 14 HG2 -0.16 0.05 0.00 -0.04 2.34 2.19 1punA16 GLU 14 HG3 -0.20 0.00 0.03 -0.04 2.34 2.14 1punA16 ASN 15 H -0.18 -0.11 -0.32 -0.55 8.53 7.36 1punA16 ASN 15 HA -0.08 0.23 0.84 -0.75 4.76 5.00 1punA16 ASN 15 HB2 -0.11 0.02 0.03 -0.04 2.88 2.77 1punA16 ASN 15 HB3 -0.06 -0.19 0.12 -0.04 2.79 2.61 1punA16 ASN 15 HD21 -0.00 -0.11 -0.24 -0.04 7.03 6.64 1punA16 ASN 15 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1punA16 ASN 16 H -0.02 -0.29 0.10 -0.55 8.53 7.77 1punA16 ASN 16 HA 0.01 0.16 0.26 -0.75 4.76 4.43 1punA16 ASN 16 HB2 -0.00 0.04 -0.48 -0.04 2.88 2.40 1punA16 ASN 16 HB3 0.02 -0.10 0.05 -0.04 2.79 2.72 1punA16 ASN 16 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 1punA16 ASN 16 HD22 0.01 -0.00 0.06 -0.04 7.74 7.76 1punA16 GLU 17 H 0.07 -0.20 0.13 -0.55 8.60 8.05 1punA16 GLU 17 HA 0.11 0.13 0.85 -0.75 4.29 4.62 1punA16 GLU 17 HB2 0.28 0.05 -0.62 -0.04 2.09 1.76 1punA16 GLU 17 HB3 0.16 -0.00 -0.22 -0.04 1.99 1.88 1punA16 GLU 17 HG2 0.24 -0.08 0.14 -0.04 2.34 2.60 1punA16 GLU 17 HG3 0.40 0.15 -0.10 -0.04 2.34 2.74 1punA16 ILE 18 H 0.10 0.19 0.29 -0.55 8.25 8.29 1punA16 ILE 18 HA 0.36 0.25 0.97 -0.75 4.18 5.01 1punA16 ILE 18 HB 0.07 -0.02 -0.48 -0.04 1.89 1.42 1punA16 ILE 18 HG12 -0.04 0.18 -0.26 -0.04 1.49 1.32 1punA16 ILE 18 HG13 -0.16 -0.27 -0.39 -0.04 1.21 0.35 1punA16 ILE 18 HG23 -0.05 -0.00 0.04 -0.04 0.93 0.87 1punA16 ILE 18 HD13 -0.25 -0.02 -0.35 -0.04 0.88 0.22 1punA16 PHE 19 H 0.38 0.26 0.09 -0.55 8.34 8.51 1punA16 PHE 19 HA 0.01 0.24 0.11 -0.75 4.62 4.23 1punA16 PHE 19 HB2 -0.12 -0.09 -0.31 -0.04 3.15 2.59 1punA16 PHE 19 HB3 -0.57 0.01 0.05 -0.04 3.06 2.51 1punA16 PHE 19 HD2 -0.37 -0.09 -0.32 -0.04 7.28 6.46 1punA16 PHE 19 HE2 -0.17 -0.07 -0.04 -0.04 7.38 7.05 1punA16 PHE 19 HZ -0.11 0.05 -0.09 -0.04 7.32 7.12 1punA16 ILE 20 H -0.08 0.24 0.34 -0.55 8.25 8.19 1punA16 ILE 20 HA -0.36 0.10 0.80 -0.75 4.18 3.97 1punA16 ILE 20 HB -0.01 0.10 -0.28 -0.04 1.89 1.66 1punA16 ILE 20 HG12 -0.10 0.22 0.04 -0.04 1.49 1.61 1punA16 ILE 20 HG13 -0.04 -0.06 0.14 -0.04 1.21 1.20 1punA16 ILE 20 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1punA16 ILE 20 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.68 1punA16 THR 21 H -0.18 0.32 0.32 -0.55 8.28 8.20 1punA16 THR 21 HA -0.06 -0.00 0.40 -0.75 4.39 3.97 1punA16 THR 21 HB -0.03 0.28 0.03 -0.04 4.32 4.56 1punA16 THR 21 HG23 -0.16 -0.08 -0.05 -0.04 1.22 0.89 1punA16 ARG 22 H -0.00 0.26 0.25 -0.55 8.46 8.42 1punA16 ARG 22 HA 0.01 0.18 0.70 -0.75 4.34 4.47 1punA16 ARG 22 HB2 0.00 0.07 -0.22 -0.04 1.90 1.71 1punA16 ARG 22 HB3 -0.00 -0.09 -0.02 -0.04 1.80 1.64 1punA16 ARG 22 HG2 0.01 -0.15 0.02 -0.04 1.67 1.51 1punA16 ARG 22 HG3 0.02 0.09 0.04 -0.04 1.67 1.79 1punA16 ARG 22 HD2 0.00 -0.07 -0.08 -0.04 3.22 3.03 1punA16 ARG 22 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1punA16 ARG 23 H 0.01 0.14 -0.04 -0.55 8.46 8.02 1punA16 ARG 23 HA 0.01 0.17 -0.12 -0.75 4.34 3.65 1punA16 ARG 23 HB2 0.03 -0.31 0.01 -0.04 1.90 1.59 1punA16 ARG 23 HB3 0.02 -0.02 -0.19 -0.04 1.80 1.57 1punA16 ARG 23 HG2 0.01 0.06 -0.34 -0.04 1.67 1.37 1punA16 ARG 23 HG3 0.01 0.28 -0.58 -0.04 1.67 1.34 1punA16 ARG 23 HD2 0.01 -0.26 -0.65 -0.04 3.22 2.28 1punA16 ARG 23 HD3 0.01 0.11 -0.21 -0.04 3.22 3.09 1punA16 ALA 24 H 0.02 -0.21 0.18 -0.55 8.40 7.84 1punA16 ALA 24 HA 0.02 0.26 0.34 -0.75 4.34 4.21 1punA16 ALA 24 HB3 0.04 -0.00 0.13 -0.04 1.41 1.54 1punA16 ALA 25 H 0.00 0.28 0.13 -0.55 8.40 8.27 1punA16 ALA 25 HA -0.03 0.04 0.27 -0.75 4.34 3.87 1punA16 ALA 25 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1punA16 ASP 26 H 0.01 -0.19 -0.44 -0.55 8.40 7.23 1punA16 ASP 26 HA -0.01 0.21 0.67 -0.75 4.63 4.76 1punA16 ASP 26 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 1punA16 ASP 26 HB3 -0.01 0.14 -0.04 -0.04 2.70 2.75 1punA16 ALA 27 H 0.04 0.09 0.04 -0.55 8.40 8.03 1punA16 ALA 27 HA 0.03 0.05 0.28 -0.75 4.34 3.95 1punA16 ALA 27 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 1punA16 HIS 28 H 0.11 0.05 0.05 -0.55 8.41 8.08 1punA16 HIS 28 HA -0.00 0.18 0.99 -0.75 4.63 5.05 1punA16 HIS 28 HB2 -0.00 -0.06 -0.03 -0.04 3.26 3.12 1punA16 HIS 28 HB3 -0.00 0.11 -0.04 -0.04 3.20 3.23 1punA16 HIS 28 HD2 -0.00 0.07 0.07 -0.04 6.97 7.07 1punA16 HIS 28 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1punA16 MET 29 H -0.20 0.18 0.15 -0.55 8.47 8.05 1punA16 MET 29 HA -0.12 0.02 0.37 -0.75 4.52 4.04 1punA16 MET 29 HB2 -0.04 0.38 0.30 -0.04 2.15 2.75 1punA16 MET 29 HB3 -0.07 -0.01 0.19 -0.04 2.03 2.10 1punA16 MET 29 HG2 -0.30 -0.06 -0.06 -0.04 2.63 2.17 1punA16 MET 29 HG3 -0.10 0.05 -0.37 -0.04 2.56 2.10 1punA16 MET 29 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 1punA16 ALA 30 H -0.02 0.13 -0.05 -0.55 8.40 7.90 1punA16 ALA 30 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 1punA16 ALA 30 HB3 0.01 0.03 0.02 -0.04 1.41 1.44 1punA16 ASN 31 H -0.02 -0.08 -0.46 -0.55 8.53 7.42 1punA16 ASN 31 HA 0.02 0.27 0.47 -0.75 4.76 4.77 1punA16 ASN 31 HB2 -0.02 -0.15 0.04 -0.04 2.88 2.70 1punA16 ASN 31 HB3 -0.03 0.00 -0.10 -0.04 2.79 2.63 1punA16 ASN 31 HD21 0.00 -0.14 -0.03 -0.04 7.03 6.82 1punA16 ASN 31 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1punA16 LYS 32 H -0.01 0.31 -0.54 -0.55 8.42 7.62 1punA16 LYS 32 HA -0.05 0.11 0.76 -0.75 4.32 4.39 1punA16 LYS 32 HB2 -0.04 -0.05 0.10 -0.04 1.87 1.84 1punA16 LYS 32 HB3 -0.02 0.07 0.13 -0.04 1.79 1.92 1punA16 LYS 32 HG2 -0.05 -0.02 0.06 -0.04 1.46 1.42 1punA16 LYS 32 HG3 -0.06 -0.01 0.13 -0.04 1.46 1.48 1punA16 LYS 32 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 1punA16 LYS 32 HD3 -0.08 0.07 -0.00 -0.04 1.68 1.62 1punA16 LYS 32 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1punA16 LYS 32 HE3 -0.05 -0.05 -0.12 -0.04 2.99 2.73 1punA16 LEU 33 H 0.05 0.58 -0.44 -0.55 8.37 8.01 1punA16 LEU 33 HA 0.05 0.28 0.62 -0.75 4.35 4.55 1punA16 LEU 33 HB2 0.06 -0.01 0.09 -0.04 1.64 1.74 1punA16 LEU 33 HB3 0.13 -0.01 -0.46 -0.04 1.64 1.26 1punA16 LEU 33 HG 0.12 -0.05 0.05 -0.04 1.64 1.72 1punA16 LEU 33 HD13 0.03 0.03 -0.20 -0.04 0.93 0.75 1punA16 LEU 33 HD23 0.03 -0.03 0.02 -0.04 0.89 0.87 1punA16 GLU 34 H 0.01 0.95 0.28 -0.55 8.60 9.30 1punA16 GLU 34 HA 0.12 0.09 0.87 -0.75 4.29 4.62 1punA16 GLU 34 HB2 -0.15 -0.03 -0.04 -0.04 2.09 1.83 1punA16 GLU 34 HB3 -0.20 0.08 0.01 -0.04 1.99 1.84 1punA16 GLU 34 HG2 -0.72 -0.16 0.15 -0.04 2.34 1.58 1punA16 GLU 34 HG3 -0.42 -0.01 0.01 -0.04 2.34 1.88 1punA16 PHE 35 H -0.80 0.11 0.18 -0.55 8.34 7.28 1punA16 PHE 35 HA -0.23 0.08 1.04 -0.75 4.62 4.75 1punA16 PHE 35 HB2 -0.16 0.37 0.21 -0.04 3.15 3.52 1punA16 PHE 35 HB3 -0.21 -0.07 0.15 -0.04 3.06 2.88 1punA16 PHE 35 HD2 -0.12 0.01 -0.32 -0.04 7.28 6.81 1punA16 PHE 35 HE2 -0.21 0.02 -0.12 -0.04 7.38 7.03 1punA16 PHE 35 HZ 0.10 -0.03 -0.09 -0.04 7.32 7.26 1punA16 PRO 36 HA -0.03 0.03 0.38 -0.51 4.44 4.31 1punA16 PRO 36 HB2 0.08 -0.04 -0.06 -0.04 2.28 2.23 1punA16 PRO 36 HB3 0.03 0.15 0.14 -0.04 2.02 2.30 1punA16 PRO 36 HG2 0.08 0.07 0.06 -0.04 2.03 2.19 1punA16 PRO 36 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 1punA16 PRO 36 HD2 -0.05 0.10 0.36 -0.04 3.68 4.05 1punA16 PRO 36 HD3 -0.20 0.16 0.23 -0.04 3.65 3.80 1punA16 GLY 37 H -0.03 0.06 0.17 -0.55 8.43 8.09 1punA16 GLY 37 HA2 -0.02 -0.13 0.38 -0.51 4.01 3.73 1punA16 GLY 37 HA3 -0.01 0.21 1.27 -0.51 4.01 4.97 1punA16 GLY 38 H -0.06 0.12 0.18 -0.55 8.43 8.13 1punA16 GLY 38 HA2 -0.10 0.08 0.98 -0.51 4.01 4.45 1punA16 GLY 38 HA3 -0.08 0.14 0.33 -0.51 4.01 3.89 1punA16 LYS 39 H -0.10 0.14 0.22 -0.55 8.42 8.13 1punA16 LYS 39 HA -0.07 0.02 0.35 -0.75 4.32 3.86 1punA16 LYS 39 HB2 -0.05 -0.00 -0.11 -0.04 1.87 1.67 1punA16 LYS 39 HB3 -0.05 0.29 0.50 -0.04 1.79 2.50 1punA16 LYS 39 HG2 -0.03 0.02 0.14 -0.04 1.46 1.55 1punA16 LYS 39 HG3 -0.04 -0.10 0.15 -0.04 1.46 1.43 1punA16 LYS 39 HD2 -0.03 0.06 0.03 -0.04 1.69 1.72 1punA16 LYS 39 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1punA16 LYS 39 HE2 -0.02 -0.00 0.04 -0.04 2.99 2.96 1punA16 LYS 39 HE3 -0.04 -0.06 0.06 -0.04 2.99 2.92 1punA16 ILE 40 H -0.12 0.00 -0.06 -0.55 8.25 7.52 1punA16 ILE 40 HA -0.06 0.28 0.36 -0.75 4.18 4.01 1punA16 ILE 40 HB -0.06 0.03 -0.64 -0.04 1.89 1.17 1punA16 ILE 40 HG12 -0.49 -0.09 -0.29 -0.04 1.49 0.58 1punA16 ILE 40 HG13 -0.36 0.16 -0.83 -0.04 1.21 0.13 1punA16 ILE 40 HG23 -0.09 -0.07 -0.08 -0.04 0.93 0.65 1punA16 ILE 40 HD13 -0.46 -0.01 -0.29 -0.04 0.88 0.09 1punA16 GLU 41 H -0.16 -0.00 -0.23 -0.55 8.60 7.66 1punA16 GLU 41 HA -0.13 0.01 0.18 -0.75 4.29 3.59 1punA16 GLU 41 HB2 -0.05 0.10 0.06 -0.04 2.09 2.17 1punA16 GLU 41 HB3 -0.12 0.03 0.20 -0.04 1.99 2.06 1punA16 GLU 41 HG2 -0.10 0.29 0.21 -0.04 2.34 2.70 1punA16 GLU 41 HG3 -0.08 -0.13 -0.09 -0.04 2.34 2.00 1punA16 MET 42 H -0.04 0.05 -0.08 -0.55 8.47 7.85 1punA16 MET 42 HA -0.01 0.02 0.35 -0.75 4.52 4.12 1punA16 MET 42 HB2 -0.01 0.08 -0.22 -0.04 2.15 1.97 1punA16 MET 42 HB3 -0.00 0.01 0.05 -0.04 2.03 2.04 1punA16 MET 42 HG2 -0.03 -0.09 -0.01 -0.04 2.63 2.46 1punA16 MET 42 HG3 -0.02 0.15 -0.03 -0.04 2.56 2.62 1punA16 MET 42 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 1punA16 GLY 43 H 0.02 0.07 0.37 -0.55 8.43 8.33 1punA16 GLY 43 HA2 0.04 0.07 0.40 -0.51 4.01 4.01 1punA16 GLY 43 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 1punA16 GLU 44 H 0.05 0.35 0.25 -0.55 8.60 8.70 1punA16 GLU 44 HA 0.05 0.15 0.63 -0.75 4.29 4.37 1punA16 GLU 44 HB2 0.05 0.15 0.13 -0.04 2.09 2.37 1punA16 GLU 44 HB3 0.10 -0.13 -0.23 -0.04 1.99 1.69 1punA16 GLU 44 HG2 0.05 -0.15 -0.16 -0.04 2.34 2.04 1punA16 GLU 44 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1punA16 THR 45 H 0.10 0.01 0.04 -0.55 8.28 7.88 1punA16 THR 45 HA 0.13 0.36 0.80 -0.75 4.39 4.92 1punA16 THR 45 HB 0.10 -0.27 0.07 -0.04 4.32 4.17 1punA16 THR 45 HG23 0.06 0.06 0.05 -0.04 1.22 1.35 1punA16 PRO 46 HA 0.06 0.11 0.28 -0.51 4.44 4.38 1punA16 PRO 46 HB2 -0.12 0.04 -0.07 -0.04 2.28 2.09 1punA16 PRO 46 HB3 -0.30 0.08 0.08 -0.04 2.02 1.84 1punA16 PRO 46 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 1punA16 PRO 46 HG3 -0.03 0.12 0.06 -0.04 2.03 2.13 1punA16 PRO 46 HD2 0.07 0.09 0.24 -0.04 3.68 4.04 1punA16 PRO 46 HD3 0.09 0.23 0.15 -0.04 3.65 4.08 1punA16 GLU 47 H 0.15 -0.01 -0.54 -0.55 8.60 7.65 1punA16 GLU 47 HA 0.29 0.23 0.88 -0.75 4.29 4.94 1punA16 GLU 47 HB2 0.12 -0.02 0.05 -0.04 2.09 2.20 1punA16 GLU 47 HB3 0.12 0.05 -0.07 -0.04 1.99 2.04 1punA16 GLU 47 HG2 0.18 0.04 -0.03 -0.04 2.34 2.49 1punA16 GLU 47 HG3 0.32 0.05 -0.04 -0.04 2.34 2.62 1punA16 GLN 48 H 0.12 0.03 0.01 -0.55 8.47 8.08 1punA16 GLN 48 HA 0.04 0.11 0.44 -0.75 4.36 4.19 1punA16 GLN 48 HB2 0.07 -0.13 0.17 -0.04 2.15 2.22 1punA16 GLN 48 HB3 0.04 0.10 0.15 -0.04 2.02 2.27 1punA16 GLN 48 HG2 0.03 0.08 0.05 -0.04 2.40 2.52 1punA16 GLN 48 HG3 0.05 -0.02 -0.00 -0.04 2.39 2.37 1punA16 GLN 48 HE21 0.04 0.04 0.03 -0.04 6.97 7.04 1punA16 GLN 48 HE22 0.04 0.04 0.02 -0.04 7.69 7.75 1punA16 ALA 49 H 0.21 0.32 -0.63 -0.55 8.40 7.76 1punA16 ALA 49 HA 0.06 0.15 0.60 -0.75 4.34 4.40 1punA16 ALA 49 HB3 0.20 0.01 -0.19 -0.04 1.41 1.40 1punA16 VAL 50 H 0.21 0.21 -0.14 -0.55 8.24 7.98 1punA16 VAL 50 HA -0.04 0.10 0.53 -0.75 4.13 3.97 1punA16 VAL 50 HB 0.27 0.01 -0.01 -0.04 2.12 2.35 1punA16 VAL 50 HG13 -0.18 0.04 0.05 -0.04 0.97 0.84 1punA16 VAL 50 HG23 -0.53 0.01 -0.25 -0.04 0.95 0.14 1punA16 VAL 51 H -0.10 0.48 -0.03 -0.55 8.24 8.04 1punA16 VAL 51 HA -0.21 0.06 0.34 -0.75 4.13 3.57 1punA16 VAL 51 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 1punA16 VAL 51 HG13 -0.04 0.00 -0.04 -0.04 0.97 0.84 1punA16 VAL 51 HG23 -0.05 -0.05 -0.01 -0.04 0.95 0.80 1punA16 ARG 52 H -0.04 0.24 -0.65 -0.55 8.46 7.45 1punA16 ARG 52 HA -0.05 0.09 0.51 -0.75 4.34 4.14 1punA16 ARG 52 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 1punA16 ARG 52 HB3 -0.02 0.16 0.05 -0.04 1.80 1.96 1punA16 ARG 52 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 1punA16 ARG 52 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1punA16 ARG 52 HD2 -0.01 0.00 0.03 -0.04 3.22 3.20 1punA16 ARG 52 HD3 -0.02 -0.03 0.05 -0.04 3.22 3.18 1punA16 GLU 53 H -0.08 0.20 -0.39 -0.55 8.60 7.79 1punA16 GLU 53 HA -0.06 0.14 0.52 -0.75 4.29 4.13 1punA16 GLU 53 HB2 -0.07 0.07 0.17 -0.04 2.09 2.23 1punA16 GLU 53 HB3 -0.07 -0.07 -0.07 -0.04 1.99 1.73 1punA16 GLU 53 HG2 -0.06 -0.19 -0.31 -0.04 2.34 1.74 1punA16 GLU 53 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.26 1punA16 LEU 54 H -0.15 0.87 -0.07 -0.55 8.37 8.48 1punA16 LEU 54 HA -0.19 0.00 0.27 -0.75 4.35 3.67 1punA16 LEU 54 HB2 -0.32 0.01 0.01 -0.04 1.64 1.30 1punA16 LEU 54 HB3 -0.22 0.12 0.06 -0.04 1.64 1.56 1punA16 LEU 54 HG -0.51 -0.05 -0.05 -0.04 1.64 0.99 1punA16 LEU 54 HD13 -1.00 -0.01 -0.18 -0.04 0.93 -0.30 1punA16 LEU 54 HD23 -0.24 0.05 -0.04 -0.04 0.89 0.62 1punA16 GLN 55 H -0.14 0.37 -0.32 -0.55 8.47 7.83 1punA16 GLN 55 HA -0.25 0.06 0.57 -0.75 4.36 3.99 1punA16 GLN 55 HB2 -0.12 0.03 0.09 -0.04 2.15 2.12 1punA16 GLN 55 HB3 -0.10 0.11 0.07 -0.04 2.02 2.06 1punA16 GLN 55 HG2 -0.13 -0.02 0.00 -0.04 2.40 2.21 1punA16 GLN 55 HG3 -0.14 0.11 0.12 -0.04 2.39 2.43 1punA16 GLN 55 HE21 0.06 0.01 0.04 -0.04 6.97 7.04 1punA16 GLN 55 HE22 0.04 -0.03 0.02 -0.04 7.69 7.67 1punA16 GLU 56 H -0.12 0.19 -0.41 -0.55 8.60 7.72 1punA16 GLU 56 HA -0.06 0.11 0.51 -0.75 4.29 4.09 1punA16 GLU 56 HB2 -0.05 0.29 0.25 -0.04 2.09 2.53 1punA16 GLU 56 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 1punA16 GLU 56 HG2 0.01 0.00 0.08 -0.04 2.34 2.39 1punA16 GLU 56 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 1punA16 GLU 57 H -0.12 0.78 -0.16 -0.55 8.60 8.56 1punA16 GLU 57 HA -0.04 -0.04 0.79 -0.75 4.29 4.25 1punA16 GLU 57 HB2 -0.05 0.19 0.05 -0.04 2.09 2.23 1punA16 GLU 57 HB3 -0.01 -0.05 0.17 -0.04 1.99 2.06 1punA16 GLU 57 HG2 -0.03 -0.13 0.16 -0.04 2.34 2.30 1punA16 GLU 57 HG3 -0.03 0.18 -0.19 -0.04 2.34 2.27 1punA16 VAL 58 H -0.29 0.06 -0.36 -0.55 8.24 7.10 1punA16 VAL 58 HA -0.22 0.14 0.73 -0.75 4.13 4.02 1punA16 VAL 58 HB -0.23 0.18 0.13 -0.04 2.12 2.16 1punA16 VAL 58 HG13 -0.10 -0.04 -0.04 -0.04 0.97 0.75 1punA16 VAL 58 HG23 0.03 -0.05 -0.20 -0.04 0.95 0.69 1punA16 GLY 59 H -0.59 0.16 0.24 -0.55 8.43 7.69 1punA16 GLY 59 HA2 -1.07 0.22 0.62 -0.51 4.01 3.27 1punA16 GLY 59 HA3 -4.35 -0.07 0.58 -0.51 4.01 -0.34 1punA16 ILE 60 H -0.96 0.42 -0.60 -0.55 8.25 6.56 1punA16 ILE 60 HA 0.23 0.12 0.55 -0.75 4.18 4.31 1punA16 ILE 60 HB 0.07 0.19 0.20 -0.04 1.89 2.31 1punA16 ILE 60 HG12 0.30 0.04 0.09 -0.04 1.49 1.88 1punA16 ILE 60 HG13 0.20 -0.10 0.03 -0.04 1.21 1.30 1punA16 ILE 60 HG23 0.08 -0.08 -0.27 -0.04 0.93 0.61 1punA16 ILE 60 HD13 0.28 0.01 0.07 -0.04 0.88 1.20 1punA16 THR 61 H 0.11 0.14 0.06 -0.55 8.28 8.03 1punA16 THR 61 HA 0.01 0.27 0.89 -0.75 4.39 4.81 1punA16 THR 61 HB 0.03 -0.01 0.11 -0.04 4.32 4.41 1punA16 THR 61 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1punA16 PRO 62 HA 0.16 -0.07 0.73 -0.51 4.44 4.75 1punA16 PRO 62 HB2 0.30 0.39 0.05 -0.04 2.28 2.98 1punA16 PRO 62 HB3 0.31 -0.12 0.03 -0.04 2.02 2.19 1punA16 PRO 62 HG2 0.17 0.00 -0.00 -0.04 2.03 2.16 1punA16 PRO 62 HG3 0.10 0.03 -0.10 -0.04 2.03 2.02 1punA16 PRO 62 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1punA16 PRO 62 HD3 -0.01 0.44 -0.34 -0.04 3.65 3.69 1punA16 GLN 63 H 0.11 0.07 -0.27 -0.55 8.47 7.83 1punA16 GLN 63 HA 0.07 0.11 0.49 -0.75 4.36 4.28 1punA16 GLN 63 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 1punA16 GLN 63 HB3 0.07 0.02 0.06 -0.04 2.02 2.12 1punA16 GLN 63 HG2 0.02 0.03 -0.06 -0.04 2.40 2.36 1punA16 GLN 63 HG3 0.03 -0.03 -0.08 -0.04 2.39 2.27 1punA16 GLN 63 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 1punA16 GLN 63 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1punA16 HIS 64 H 0.18 0.69 0.30 -0.55 8.41 9.03 1punA16 HIS 64 HA 0.18 -0.13 0.99 -0.75 4.63 4.91 1punA16 HIS 64 HB2 0.15 0.02 -0.17 -0.04 3.26 3.22 1punA16 HIS 64 HB3 0.09 0.11 0.03 -0.04 3.20 3.40 1punA16 HIS 64 HD2 0.06 0.02 -0.12 -0.04 6.97 6.88 1punA16 HIS 64 HE1 0.15 -0.02 -0.23 -0.04 7.75 7.60 1punA16 PHE 65 H 0.46 0.33 0.06 -0.55 8.34 8.64 1punA16 PHE 65 HA 0.24 0.03 0.26 -0.75 4.62 4.40 1punA16 PHE 65 HB2 0.12 0.14 -0.58 -0.04 3.15 2.78 1punA16 PHE 65 HB3 0.17 0.02 -0.13 -0.04 3.06 3.08 1punA16 PHE 65 HD2 -0.01 0.09 0.07 -0.04 7.28 7.39 1punA16 PHE 65 HE2 -0.07 -0.01 0.01 -0.04 7.38 7.26 1punA16 PHE 65 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.24 1punA16 SER 66 H -0.27 0.06 0.07 -0.55 8.46 7.77 1punA16 SER 66 HA 0.13 0.01 0.37 -0.75 4.49 4.24 1punA16 SER 66 HB2 0.22 -0.03 -0.10 -0.04 3.95 3.99 1punA16 SER 66 HB3 0.22 0.45 0.08 -0.04 3.93 4.63 1punA16 LEU 67 H -0.02 0.22 0.16 -0.55 8.37 8.19 1punA16 LEU 67 HA -0.01 0.05 1.36 -0.75 4.35 5.00 1punA16 LEU 67 HB2 -0.95 0.08 -0.04 -0.04 1.64 0.68 1punA16 LEU 67 HB3 -0.58 -0.10 0.02 -0.04 1.64 0.93 1punA16 LEU 67 HG -0.19 -0.04 -0.42 -0.04 1.64 0.96 1punA16 LEU 67 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 1punA16 LEU 67 HD23 -0.21 -0.00 -0.03 -0.04 0.89 0.60 1punA16 PHE 68 H 0.32 0.15 -0.05 -0.55 8.34 8.21 1punA16 PHE 68 HA 0.01 0.13 0.55 -0.75 4.62 4.55 1punA16 PHE 68 HB2 0.05 0.04 0.05 -0.04 3.15 3.25 1punA16 PHE 68 HB3 0.11 -0.05 -0.01 -0.04 3.06 3.06 1punA16 PHE 68 HD2 0.14 -0.04 -0.02 -0.04 7.28 7.31 1punA16 PHE 68 HE2 -0.15 0.01 -0.09 -0.04 7.38 7.11 1punA16 PHE 68 HZ -0.05 -0.01 -0.14 -0.04 7.32 7.08 1punA16 GLU 69 H 0.18 0.17 0.03 -0.55 8.60 8.44 1punA16 GLU 69 HA -0.37 0.09 0.44 -0.75 4.29 3.69 1punA16 GLU 69 HB2 -2.38 -0.03 -0.45 -0.04 2.09 -0.81 1punA16 GLU 69 HB3 -0.70 -0.04 -0.15 -0.04 1.99 1.06 1punA16 GLU 69 HG2 -0.38 -0.01 0.03 -0.04 2.34 1.94 1punA16 GLU 69 HG3 -0.49 0.13 0.22 -0.04 2.34 2.16 1punA16 LYS 70 H -0.21 0.25 0.17 -0.55 8.42 8.08 1punA16 LYS 70 HA 0.06 0.20 1.25 -0.75 4.32 5.07 1punA16 LYS 70 HB2 -0.04 -0.10 0.13 -0.04 1.87 1.81 1punA16 LYS 70 HB3 -0.16 -0.02 0.12 -0.04 1.79 1.69 1punA16 LYS 70 HG2 -0.03 -0.05 -0.33 -0.04 1.46 1.02 1punA16 LYS 70 HG3 0.25 0.15 -0.26 -0.04 1.46 1.55 1punA16 LYS 70 HD2 -0.74 -0.02 -0.14 -0.04 1.69 0.75 1punA16 LYS 70 HD3 -0.39 -0.02 -0.05 -0.04 1.68 1.18 1punA16 LYS 70 HE2 -0.11 -0.00 -0.10 -0.04 2.99 2.73 1punA16 LYS 70 HE3 -0.12 -0.00 -0.13 -0.04 2.99 2.71 1punA16 LEU 71 H 0.09 0.76 0.39 -0.55 8.37 9.07 1punA16 LEU 71 HA -0.04 0.16 0.96 -0.75 4.35 4.68 1punA16 LEU 71 HB2 -0.09 0.00 -0.03 -0.04 1.64 1.48 1punA16 LEU 71 HB3 0.04 -0.03 0.20 -0.04 1.64 1.81 1punA16 LEU 71 HG 0.03 0.05 -0.33 -0.04 1.64 1.35 1punA16 LEU 71 HD13 -0.07 -0.00 -0.24 -0.04 0.93 0.58 1punA16 LEU 71 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1punA16 GLU 72 H 0.03 0.25 0.15 -0.55 8.60 8.49 1punA16 GLU 72 HA 0.15 0.22 1.08 -0.75 4.29 4.98 1punA16 GLU 72 HB2 0.07 -0.02 -0.05 -0.04 2.09 2.05 1punA16 GLU 72 HB3 0.04 0.01 0.17 -0.04 1.99 2.17 1punA16 GLU 72 HG2 0.07 -0.00 -0.23 -0.04 2.34 2.14 1punA16 GLU 72 HG3 0.11 0.03 -0.04 -0.04 2.34 2.40 1punA16 TYR 73 H 0.18 0.50 0.21 -0.55 8.29 8.64 1punA16 TYR 73 HA -0.06 0.12 0.80 -0.75 4.56 4.67 1punA16 TYR 73 HB2 -0.00 -0.04 -0.25 -0.04 3.06 2.73 1punA16 TYR 73 HB3 0.03 -0.02 -0.03 -0.04 2.98 2.92 1punA16 TYR 73 HD2 -0.11 0.06 0.03 -0.04 7.15 7.09 1punA16 TYR 73 HE2 -0.29 -0.01 -0.01 -0.04 6.85 6.50 1punA16 GLU 74 H -0.41 0.21 0.13 -0.55 8.60 7.98 1punA16 GLU 74 HA -0.13 0.01 1.01 -0.75 4.29 4.43 1punA16 GLU 74 HB2 -0.67 0.32 0.22 -0.04 2.09 1.92 1punA16 GLU 74 HB3 -0.26 -0.09 0.13 -0.04 1.99 1.73 1punA16 GLU 74 HG2 -0.20 -0.10 0.14 -0.04 2.34 2.14 1punA16 GLU 74 HG3 -0.26 0.01 0.11 -0.04 2.34 2.16 1punA16 PHE 75 H 0.08 0.05 -0.03 -0.55 8.34 7.89 1punA16 PHE 75 HA -0.22 0.15 0.58 -0.75 4.62 4.36 1punA16 PHE 75 HB2 -0.08 -0.06 -0.00 -0.04 3.15 2.97 1punA16 PHE 75 HB3 -0.07 0.09 -0.05 -0.04 3.06 2.99 1punA16 PHE 75 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.17 1punA16 PHE 75 HE2 0.13 0.00 -0.06 -0.04 7.38 7.41 1punA16 PHE 75 HZ 0.15 0.00 -0.05 -0.04 7.32 7.39 1punA16 PRO 76 HA -0.03 0.04 0.38 -0.51 4.44 4.33 1punA16 PRO 76 HB2 0.03 0.04 0.19 -0.04 2.28 2.50 1punA16 PRO 76 HB3 0.01 0.03 0.15 -0.04 2.02 2.16 1punA16 PRO 76 HG2 0.11 0.03 0.09 -0.04 2.03 2.23 1punA16 PRO 76 HG3 0.08 0.04 0.10 -0.04 2.03 2.21 1punA16 PRO 76 HD2 0.36 0.06 0.20 -0.04 3.68 4.26 1punA16 PRO 76 HD3 -0.04 0.15 0.19 -0.04 3.65 3.92 1punA16 ASP 77 H -0.02 0.24 0.45 -0.55 8.40 8.52 1punA16 ASP 77 HA 0.08 -0.02 0.36 -0.75 4.63 4.30 1punA16 ASP 77 HB2 0.03 0.16 0.46 -0.04 2.71 3.33 1punA16 ASP 77 HB3 0.04 -0.07 0.25 -0.04 2.70 2.88 1punA16 ARG 78 H -0.06 0.82 0.26 -0.55 8.46 8.92 1punA16 ARG 78 HA 0.12 0.21 0.86 -0.75 4.34 4.77 1punA16 ARG 78 HB2 0.07 0.04 -0.35 -0.04 1.90 1.61 1punA16 ARG 78 HB3 0.14 -0.30 -0.02 -0.04 1.80 1.58 1punA16 ARG 78 HG2 0.07 -0.04 -0.08 -0.04 1.67 1.58 1punA16 ARG 78 HG3 0.07 -0.00 0.05 -0.04 1.67 1.74 1punA16 ARG 78 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1punA16 ARG 78 HD3 -0.01 0.04 -0.13 -0.04 3.22 3.08 1punA16 HIS 79 H 0.15 0.19 0.12 -0.55 8.41 8.32 1punA16 HIS 79 HA 0.06 0.05 0.87 -0.75 4.63 4.85 1punA16 HIS 79 HB2 0.04 0.02 0.25 -0.04 3.26 3.54 1punA16 HIS 79 HB3 0.05 -0.05 -0.00 -0.04 3.20 3.15 1punA16 HIS 79 HD2 0.02 -0.05 -0.05 -0.04 6.97 6.85 1punA16 HIS 79 HE1 0.01 -0.08 -0.13 -0.04 7.75 7.51 1punA16 ILE 80 H 0.12 0.47 0.30 -0.55 8.25 8.58 1punA16 ILE 80 HA 0.10 0.38 1.18 -0.75 4.18 5.09 1punA16 ILE 80 HB 0.10 -0.04 0.02 -0.04 1.89 1.93 1punA16 ILE 80 HG12 0.12 -0.05 -0.16 -0.04 1.49 1.36 1punA16 ILE 80 HG13 0.07 0.02 0.10 -0.04 1.21 1.37 1punA16 ILE 80 HG23 0.20 -0.04 0.14 -0.04 0.93 1.19 1punA16 ILE 80 HD13 0.05 -0.01 -0.00 -0.04 0.88 0.88 1punA16 THR 81 H 0.08 0.50 0.37 -0.55 8.28 8.68 1punA16 THR 81 HA 0.23 0.26 1.08 -0.75 4.39 5.21 1punA16 THR 81 HB 0.50 -0.09 0.05 -0.04 4.32 4.73 1punA16 THR 81 HG23 0.40 0.02 -0.06 -0.04 1.22 1.54 1punA16 LEU 82 H 0.25 0.79 0.32 -0.55 8.37 9.18 1punA16 LEU 82 HA 0.05 0.36 1.17 -0.75 4.35 5.18 1punA16 LEU 82 HB2 0.20 -0.07 0.28 -0.04 1.64 2.02 1punA16 LEU 82 HB3 0.47 0.00 0.04 -0.04 1.64 2.11 1punA16 LEU 82 HG 0.11 -0.05 -0.23 -0.04 1.64 1.42 1punA16 LEU 82 HD13 0.14 0.03 0.04 -0.04 0.93 1.11 1punA16 LEU 82 HD23 0.07 0.00 -0.04 -0.04 0.89 0.88 1punA16 TRP 83 H 0.05 0.80 0.50 -0.55 7.97 8.78 1punA16 TRP 83 HA 0.03 0.07 1.06 -0.75 4.62 5.02 1punA16 TRP 83 HB2 0.14 -0.07 0.14 -0.04 3.23 3.39 1punA16 TRP 83 HB3 -0.25 0.02 0.01 -0.04 3.23 2.97 1punA16 TRP 83 HD1 0.05 -0.06 -0.77 -0.04 7.22 6.40 1punA16 TRP 83 HE1 0.06 -0.02 -0.16 -0.04 10.20 10.04 1punA16 TRP 83 HE3 0.49 -0.03 -0.02 -0.04 7.59 7.98 1punA16 TRP 83 HZ2 0.07 0.02 -0.12 -0.04 7.44 7.37 1punA16 TRP 83 HZ3 0.22 -0.01 -0.05 -0.04 7.13 7.25 1punA16 TRP 83 HH2 0.10 0.01 -0.24 -0.04 7.19 7.01 1punA16 PHE 84 H 0.32 0.30 0.20 -0.55 8.34 8.60 1punA16 PHE 84 HA 0.26 0.63 1.17 -0.75 4.62 5.92 1punA16 PHE 84 HB2 0.43 0.30 0.36 -0.04 3.15 4.19 1punA16 PHE 84 HB3 0.42 -0.09 0.02 -0.04 3.06 3.36 1punA16 PHE 84 HD2 0.20 -0.14 -0.35 -0.04 7.28 6.94 1punA16 PHE 84 HE2 0.25 -0.02 -0.10 -0.04 7.38 7.47 1punA16 PHE 84 HZ 0.23 0.05 -0.00 -0.04 7.32 7.56 1punA16 TRP 85 H 0.46 0.76 0.49 -0.55 7.97 9.14 1punA16 TRP 85 HA 0.18 0.10 1.25 -0.75 4.62 5.39 1punA16 TRP 85 HB2 0.31 -0.09 -0.02 -0.04 3.23 3.39 1punA16 TRP 85 HB3 0.21 0.10 -0.18 -0.04 3.23 3.32 1punA16 TRP 85 HD1 0.19 0.12 -0.23 -0.04 7.22 7.25 1punA16 TRP 85 HE1 0.38 -0.05 -0.10 -0.04 10.20 10.38 1punA16 TRP 85 HE3 -0.23 0.10 -0.35 -0.04 7.59 7.07 1punA16 TRP 85 HZ2 0.24 0.15 0.04 -0.04 7.44 7.83 1punA16 TRP 85 HZ3 -0.51 -0.06 -0.08 -0.04 7.13 6.45 1punA16 TRP 85 HH2 -0.11 -0.02 -0.04 -0.04 7.19 6.97 1punA16 LEU 86 H 0.26 0.06 -0.39 -0.55 8.37 7.76 1punA16 LEU 86 HA 0.13 -0.00 0.62 -0.75 4.35 4.34 1punA16 LEU 86 HB2 0.24 -0.12 -0.04 -0.04 1.64 1.68 1punA16 LEU 86 HB3 0.18 -0.02 0.00 -0.04 1.64 1.76 1punA16 LEU 86 HG 0.10 0.17 -0.27 -0.04 1.64 1.61 1punA16 LEU 86 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.95 1punA16 LEU 86 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1punA16 VAL 87 H 0.00 0.24 0.33 -0.55 8.24 8.26 1punA16 VAL 87 HA 0.10 -0.21 0.63 -0.75 4.13 3.89 1punA16 VAL 87 HB -0.10 0.18 0.40 -0.04 2.12 2.56 1punA16 VAL 87 HG13 -0.01 -0.04 0.02 -0.04 0.97 0.91 1punA16 VAL 87 HG23 -0.96 -0.01 -0.24 -0.04 0.95 -0.30 1punA16 GLU 88 H 0.14 0.30 0.47 -0.55 8.60 8.97 1punA16 GLU 88 HA 0.07 0.19 1.02 -0.75 4.29 4.82 1punA16 GLU 88 HB2 0.10 0.00 -0.05 -0.04 2.09 2.10 1punA16 GLU 88 HB3 0.10 0.06 0.09 -0.04 1.99 2.20 1punA16 GLU 88 HG2 0.04 -0.05 -0.13 -0.04 2.34 2.15 1punA16 GLU 88 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1punA16 ARG 89 H 0.15 0.69 0.26 -0.55 8.46 9.00 1punA16 ARG 89 HA 0.02 0.33 0.31 -0.75 4.34 4.24 1punA16 ARG 89 HB2 -0.10 0.13 -0.07 -0.04 1.90 1.83 1punA16 ARG 89 HB3 0.01 -0.05 -0.30 -0.04 1.80 1.42 1punA16 ARG 89 HG2 0.00 -0.30 -0.39 -0.04 1.67 0.94 1punA16 ARG 89 HG3 -0.17 0.01 -0.05 -0.04 1.67 1.42 1punA16 ARG 89 HD2 -0.05 0.05 -0.09 -0.04 3.22 3.09 1punA16 ARG 89 HD3 -0.04 -0.04 -0.10 -0.04 3.22 3.00 1punA16 TRP 90 H -0.28 0.24 0.13 -0.55 7.97 7.51 1punA16 TRP 90 HA 0.05 -0.06 0.79 -0.75 4.62 4.64 1punA16 TRP 90 HB2 0.05 0.02 -0.12 -0.04 3.23 3.13 1punA16 TRP 90 HB3 0.08 0.04 -0.31 -0.04 3.23 3.01 1punA16 TRP 90 HD1 0.03 0.14 -0.98 -0.04 7.22 6.37 1punA16 TRP 90 HE1 0.04 0.18 -0.00 -0.04 10.20 10.38 1punA16 TRP 90 HE3 0.11 0.17 -0.31 -0.04 7.59 7.52 1punA16 TRP 90 HZ2 0.29 -0.00 0.05 -0.04 7.44 7.74 1punA16 TRP 90 HZ3 0.16 0.08 -0.54 -0.04 7.13 6.79 1punA16 TRP 90 HH2 0.34 -0.03 0.04 -0.04 7.19 7.50 1punA16 GLU 91 H 0.24 0.13 -0.17 -0.55 8.60 8.24 1punA16 GLU 91 HA 0.02 0.10 0.71 -0.75 4.29 4.36 1punA16 GLU 91 HB2 0.07 0.22 0.17 -0.04 2.09 2.51 1punA16 GLU 91 HB3 0.13 -0.16 0.08 -0.04 1.99 2.00 1punA16 GLU 91 HG2 0.04 -0.08 0.12 -0.04 2.34 2.38 1punA16 GLU 91 HG3 0.04 0.02 0.05 -0.04 2.34 2.42 1punA16 GLY 92 H 0.06 0.11 0.15 -0.55 8.43 8.21 1punA16 GLY 92 HA2 0.12 0.01 0.38 -0.51 4.01 4.01 1punA16 GLY 92 HA3 0.17 0.00 0.42 -0.51 4.01 4.10 1punA16 GLU 93 H 0.27 0.17 0.29 -0.55 8.60 8.78 1punA16 GLU 93 HA 0.35 0.18 0.82 -0.75 4.29 4.89 1punA16 GLU 93 HB2 0.18 -0.03 -0.11 -0.04 2.09 2.08 1punA16 GLU 93 HB3 0.16 -0.05 0.02 -0.04 1.99 2.08 1punA16 GLU 93 HG2 -0.00 0.14 -0.21 -0.04 2.34 2.23 1punA16 GLU 93 HG3 -0.03 0.01 0.09 -0.04 2.34 2.37 1punA16 PRO 94 HA -0.24 0.02 0.56 -0.51 4.44 4.27 1punA16 PRO 94 HB2 -0.95 0.07 0.03 -0.04 2.28 1.39 1punA16 PRO 94 HB3 -0.42 -0.00 0.07 -0.04 2.02 1.63 1punA16 PRO 94 HG2 -2.15 0.02 0.04 -0.04 2.03 -0.10 1punA16 PRO 94 HG3 -2.41 -0.00 -0.03 -0.04 2.03 -0.45 1punA16 PRO 94 HD2 -0.69 0.12 0.19 -0.04 3.68 3.26 1punA16 PRO 94 HD3 -0.52 0.14 0.17 -0.04 3.65 3.41 1punA16 TRP 95 H -0.46 0.61 0.37 -0.55 7.97 7.94 1punA16 TRP 95 HA -0.06 0.18 0.86 -0.75 4.62 4.84 1punA16 TRP 95 HB2 -0.02 0.03 -0.11 -0.04 3.23 3.10 1punA16 TRP 95 HB3 -0.05 0.02 -0.15 -0.04 3.23 3.01 1punA16 TRP 95 HD1 -0.01 0.27 0.06 -0.04 7.22 7.50 1punA16 TRP 95 HE1 0.02 -0.05 -0.06 -0.04 10.20 10.07 1punA16 TRP 95 HE3 -0.00 0.26 -0.11 -0.04 7.59 7.70 1punA16 TRP 95 HZ2 0.01 0.11 -0.09 -0.04 7.44 7.43 1punA16 TRP 95 HZ3 -0.00 0.07 0.08 -0.04 7.13 7.24 1punA16 TRP 95 HH2 0.00 -0.00 0.09 -0.04 7.19 7.24 1punA16 GLY 96 H -1.50 0.28 -0.39 -0.55 8.43 6.27 1punA16 GLY 96 HA2 -0.67 0.14 0.07 -0.51 4.01 3.04 1punA16 GLY 96 HA3 -0.29 -0.31 -0.48 -0.51 4.01 2.42 1punA16 LYS 97 H 0.00 -0.21 0.28 -0.55 8.42 7.94 1punA16 LYS 97 HA 0.11 0.01 0.33 -0.75 4.32 4.01 1punA16 LYS 97 HB2 0.10 0.16 -0.25 -0.04 1.87 1.84 1punA16 LYS 97 HB3 0.04 -0.07 0.16 -0.04 1.79 1.87 1punA16 LYS 97 HG2 0.09 -0.02 0.15 -0.04 1.46 1.64 1punA16 LYS 97 HG3 0.09 -0.04 0.11 -0.04 1.46 1.58 1punA16 LYS 97 HD2 0.03 -0.01 0.09 -0.04 1.69 1.75 1punA16 LYS 97 HD3 0.03 -0.02 0.03 -0.04 1.68 1.69 1punA16 LYS 97 HE2 0.04 0.00 0.04 -0.04 2.99 3.03 1punA16 LYS 97 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 1punA16 GLU 98 H 0.05 0.27 0.23 -0.55 8.60 8.59 1punA16 GLU 98 HA -0.01 -0.02 0.48 -0.75 4.29 3.99 1punA16 GLU 98 HB2 -0.02 -0.02 -0.03 -0.04 2.09 1.99 1punA16 GLU 98 HB3 0.02 0.07 0.22 -0.04 1.99 2.26 1punA16 GLU 98 HG2 0.11 0.06 0.04 -0.04 2.34 2.52 1punA16 GLU 98 HG3 0.05 0.01 -0.26 -0.04 2.34 2.11 1punA16 GLY 99 H 0.05 0.13 -0.24 -0.55 8.43 7.82 1punA16 GLY 99 HA2 0.02 0.03 0.19 -0.51 4.01 3.74 1punA16 GLY 99 HA3 -0.00 0.11 0.73 -0.51 4.01 4.34 1punA16 GLN 100 H 0.00 0.15 0.00 -0.55 8.47 8.08 1punA16 GLN 100 HA 0.03 0.09 0.56 -0.75 4.36 4.29 1punA16 GLN 100 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.11 1punA16 GLN 100 HB3 0.01 0.11 -0.21 -0.04 2.02 1.89 1punA16 GLN 100 HG2 0.01 0.17 0.10 -0.04 2.40 2.63 1punA16 GLN 100 HG3 0.02 -0.04 0.16 -0.04 2.39 2.49 1punA16 GLN 100 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1punA16 GLN 100 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.58 1punA16 PRO 101 HA 0.12 0.02 0.31 -0.51 4.44 4.38 1punA16 PRO 101 HB2 0.03 -0.07 -0.05 -0.04 2.28 2.15 1punA16 PRO 101 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1punA16 PRO 101 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 1punA16 PRO 101 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 1punA16 PRO 101 HD2 0.03 0.04 0.23 -0.04 3.68 3.93 1punA16 PRO 101 HD3 0.04 0.36 0.37 -0.04 3.65 4.38 1punA16 GLY 102 H 0.30 0.15 0.15 -0.55 8.43 8.48 1punA16 GLY 102 HA2 0.07 0.15 0.94 -0.51 4.01 4.66 1punA16 GLY 102 HA3 0.22 0.13 0.12 -0.51 4.01 3.96 1punA16 GLU 103 H 0.05 0.33 0.17 -0.55 8.60 8.62 1punA16 GLU 103 HA -0.26 0.17 0.84 -0.75 4.29 4.29 1punA16 GLU 103 HB2 -0.18 -0.02 -0.06 -0.04 2.09 1.79 1punA16 GLU 103 HB3 -0.46 0.05 -0.13 -0.04 1.99 1.41 1punA16 GLU 103 HG2 -0.24 0.13 -0.17 -0.04 2.34 2.02 1punA16 GLU 103 HG3 -0.32 -0.01 -0.06 -0.04 2.34 1.91 1punA16 TRP 104 H -0.92 0.16 0.08 -0.55 7.97 6.74 1punA16 TRP 104 HA 0.28 -0.00 0.13 -0.75 4.62 4.27 1punA16 TRP 104 HB2 0.21 -0.04 0.01 -0.04 3.23 3.37 1punA16 TRP 104 HB3 0.57 0.07 0.07 -0.04 3.23 3.90 1punA16 TRP 104 HD1 0.53 0.05 0.08 -0.04 7.22 7.83 1punA16 TRP 104 HE1 0.19 0.06 0.07 -0.04 10.20 10.48 1punA16 TRP 104 HE3 0.10 -0.02 0.06 -0.04 7.59 7.68 1punA16 TRP 104 HZ2 0.08 0.03 0.04 -0.04 7.44 7.54 1punA16 TRP 104 HZ3 0.05 0.00 0.02 -0.04 7.13 7.16 1punA16 TRP 104 HH2 0.05 0.01 0.02 -0.04 7.19 7.23 1punA16 MET 105 H 0.21 0.28 -0.23 -0.55 8.47 8.18 1punA16 MET 105 HA 0.14 0.18 0.87 -0.75 4.52 4.96 1punA16 MET 105 HB2 0.04 -0.04 0.06 -0.04 2.15 2.16 1punA16 MET 105 HB3 0.03 0.09 -0.10 -0.04 2.03 2.02 1punA16 MET 105 HG2 0.00 0.02 -0.00 -0.04 2.63 2.60 1punA16 MET 105 HG3 0.03 0.14 -0.05 -0.04 2.56 2.64 1punA16 MET 105 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.99 1punA16 SER 106 H 0.07 0.20 0.10 -0.55 8.46 8.28 1punA16 SER 106 HA 0.06 0.07 0.69 -0.75 4.49 4.55 1punA16 SER 106 HB2 0.06 0.04 0.06 -0.04 3.95 4.07 1punA16 SER 106 HB3 0.04 0.05 0.17 -0.04 3.93 4.15 1punA16 LEU 107 H 0.01 0.25 0.31 -0.55 8.37 8.39 1punA16 LEU 107 HA -0.06 0.12 0.40 -0.75 4.35 4.06 1punA16 LEU 107 HB2 -0.05 0.01 0.18 -0.04 1.64 1.74 1punA16 LEU 107 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.55 1punA16 LEU 107 HG -0.21 0.01 -0.01 -0.04 1.64 1.38 1punA16 LEU 107 HD13 -0.19 -0.01 0.04 -0.04 0.93 0.72 1punA16 LEU 107 HD23 -0.20 0.00 -0.04 -0.04 0.89 0.62 1punA16 VAL 108 H -0.01 0.02 -0.31 -0.55 8.24 7.39 1punA16 VAL 108 HA -0.01 0.07 0.30 -0.75 4.13 3.73 1punA16 VAL 108 HB 0.00 0.01 -0.07 -0.04 2.12 2.02 1punA16 VAL 108 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1punA16 VAL 108 HG23 0.01 -0.01 0.04 -0.04 0.95 0.94 1punA16 GLY 109 H -0.02 0.11 -0.95 -0.55 8.43 7.02 1punA16 GLY 109 HA2 -0.02 0.23 0.79 -0.51 4.01 4.51 1punA16 GLY 109 HA3 -0.01 -0.06 0.27 -0.51 4.01 3.71 1punA16 LEU 110 H -0.05 0.39 0.00 -0.55 8.37 8.16 1punA16 LEU 110 HA -0.05 0.03 0.41 -0.75 4.35 3.98 1punA16 LEU 110 HB2 -0.12 0.02 0.13 -0.04 1.64 1.64 1punA16 LEU 110 HB3 -0.11 -0.01 0.03 -0.04 1.64 1.52 1punA16 LEU 110 HG -0.08 0.00 0.03 -0.04 1.64 1.55 1punA16 LEU 110 HD13 -0.15 -0.00 -0.06 -0.04 0.93 0.67 1punA16 LEU 110 HD23 -0.25 0.00 -0.44 -0.04 0.89 0.16 1punA16 ASN 111 H -0.06 0.19 0.13 -0.55 8.53 8.25 1punA16 ASN 111 HA -0.07 0.23 1.00 -0.75 4.76 5.17 1punA16 ASN 111 HB2 -0.01 0.09 0.11 -0.04 2.88 3.03 1punA16 ASN 111 HB3 0.00 -0.26 0.10 -0.04 2.79 2.59 1punA16 ASN 111 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 1punA16 ASN 111 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1punA16 ALA 112 H -0.13 0.29 0.06 -0.55 8.40 8.08 1punA16 ALA 112 HA -1.02 0.14 0.37 -0.75 4.34 3.07 1punA16 ALA 112 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.21 1punA16 ASP 113 H 0.01 -0.00 -0.27 -0.55 8.40 7.59 1punA16 ASP 113 HA 0.11 0.17 0.53 -0.75 4.63 4.68 1punA16 ASP 113 HB2 0.04 0.03 -0.11 -0.04 2.71 2.64 1punA16 ASP 113 HB3 0.04 0.03 0.04 -0.04 2.70 2.76 1punA16 ASP 114 H 0.07 -0.01 -0.26 -0.55 8.40 7.64 1punA16 ASP 114 HA 0.06 0.04 0.50 -0.75 4.63 4.48 1punA16 ASP 114 HB2 0.04 -0.11 0.10 -0.04 2.71 2.70 1punA16 ASP 114 HB3 0.06 0.07 0.02 -0.04 2.70 2.82 1punA16 PHE 115 H 0.33 0.01 -0.48 -0.55 8.34 7.64 1punA16 PHE 115 HA -0.01 0.02 0.55 -0.75 4.62 4.42 1punA16 PHE 115 HB2 0.00 0.13 -0.33 -0.04 3.15 2.92 1punA16 PHE 115 HB3 0.06 0.04 0.04 -0.04 3.06 3.16 1punA16 PHE 115 HD2 -0.01 0.13 -0.09 -0.04 7.28 7.26 1punA16 PHE 115 HE2 0.05 -0.07 -0.10 -0.04 7.38 7.21 1punA16 PHE 115 HZ 0.11 -0.01 -1.00 -0.04 7.32 6.38 1punA16 PRO 116 HA -0.19 0.15 0.41 -0.51 4.44 4.30 1punA16 PRO 116 HB2 -0.36 -0.21 0.01 -0.04 2.28 1.69 1punA16 PRO 116 HB3 -0.21 0.07 0.12 -0.04 2.02 1.96 1punA16 PRO 116 HG2 -0.62 -0.07 0.04 -0.04 2.03 1.34 1punA16 PRO 116 HG3 -0.27 0.08 0.04 -0.04 2.03 1.84 1punA16 PRO 116 HD2 -0.15 0.10 -0.17 -0.04 3.68 3.43 1punA16 PRO 116 HD3 -0.12 0.13 0.06 -0.04 3.65 3.68 1punA16 PRO 117 HA -0.02 0.15 0.45 -0.51 4.44 4.51 1punA16 PRO 117 HB2 -0.03 0.00 0.02 -0.04 2.28 2.23 1punA16 PRO 117 HB3 -0.00 0.09 0.13 -0.04 2.02 2.21 1punA16 PRO 117 HG2 -0.07 -0.01 0.04 -0.04 2.03 1.95 1punA16 PRO 117 HG3 -0.04 0.06 0.08 -0.04 2.03 2.09 1punA16 PRO 117 HD2 -0.12 0.04 0.23 -0.04 3.68 3.79 1punA16 PRO 117 HD3 -0.07 0.29 0.21 -0.04 3.65 4.04 1punA16 ALA 118 H -0.21 0.13 -0.39 -0.55 8.40 7.39 1punA16 ALA 118 HA -0.07 0.10 0.38 -0.75 4.34 4.00 1punA16 ALA 118 HB3 -0.12 0.02 0.01 -0.04 1.41 1.28 1punA16 ASN 119 H -0.38 0.33 -0.43 -0.55 8.53 7.50 1punA16 ASN 119 HA 0.09 0.17 0.81 -0.75 4.76 5.06 1punA16 ASN 119 HB2 -0.44 0.05 -0.01 -0.04 2.88 2.44 1punA16 ASN 119 HB3 0.19 -0.03 -0.02 -0.04 2.79 2.89 1punA16 ASN 119 HD21 -0.17 0.02 -0.08 -0.04 7.03 6.75 1punA16 ASN 119 HD22 -0.27 0.03 -0.08 -0.04 7.74 7.38 1punA16 GLU 120 H -0.01 0.21 -0.38 -0.55 8.60 7.88 1punA16 GLU 120 HA 0.66 -0.02 0.30 -0.75 4.29 4.48 1punA16 GLU 120 HB2 0.14 0.08 0.22 -0.04 2.09 2.48 1punA16 GLU 120 HB3 0.14 -0.00 -0.07 -0.04 1.99 2.02 1punA16 GLU 120 HG2 0.30 -0.16 -0.01 -0.04 2.34 2.43 1punA16 GLU 120 HG3 0.38 0.27 -0.02 -0.04 2.34 2.92 1punA16 PRO 121 HA 0.06 0.06 0.27 -0.51 4.44 4.31 1punA16 PRO 121 HB2 0.08 -0.04 -0.03 -0.04 2.28 2.24 1punA16 PRO 121 HB3 0.05 0.03 -0.02 -0.04 2.02 2.04 1punA16 PRO 121 HG2 0.10 0.12 -0.04 -0.04 2.03 2.17 1punA16 PRO 121 HG3 0.09 0.03 -0.02 -0.04 2.03 2.10 1punA16 PRO 121 HD2 0.11 -0.04 -0.66 -0.04 3.68 3.05 1punA16 PRO 121 HD3 0.08 0.30 -0.05 -0.04 3.65 3.93 1punA16 VAL 122 H 0.12 0.28 -0.26 -0.55 8.24 7.83 1punA16 VAL 122 HA -0.07 0.12 0.54 -0.75 4.13 3.96 1punA16 VAL 122 HB -0.44 0.03 -0.08 -0.04 2.12 1.58 1punA16 VAL 122 HG13 -0.37 -0.00 -0.15 -0.04 0.97 0.41 1punA16 VAL 122 HG23 -0.01 0.04 0.04 -0.04 0.95 0.98 1punA16 ILE 123 H 0.25 0.35 -0.01 -0.55 8.25 8.30 1punA16 ILE 123 HA 0.11 0.02 0.35 -0.75 4.18 3.90 1punA16 ILE 123 HB 0.06 0.09 -0.00 -0.04 1.89 2.01 1punA16 ILE 123 HG12 0.56 -0.07 -0.02 -0.04 1.49 1.92 1punA16 ILE 123 HG13 0.47 0.07 -0.07 -0.04 1.21 1.64 1punA16 ILE 123 HG23 -0.31 -0.00 -0.16 -0.04 0.93 0.41 1punA16 ILE 123 HD13 0.18 -0.00 -0.08 -0.04 0.88 0.95 1punA16 ALA 124 H 0.10 0.65 -0.43 -0.55 8.40 8.18 1punA16 ALA 124 HA 0.03 -0.05 0.32 -0.75 4.34 3.88 1punA16 ALA 124 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1punA16 LYS 125 H 0.01 0.33 -0.25 -0.55 8.42 7.96 1punA16 LYS 125 HA -0.01 0.02 0.33 -0.75 4.32 3.91 1punA16 LYS 125 HB2 -0.04 0.09 0.17 -0.04 1.87 2.05 1punA16 LYS 125 HB3 -0.03 0.01 0.05 -0.04 1.79 1.79 1punA16 LYS 125 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.41 1punA16 LYS 125 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 1punA16 LYS 125 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.55 1punA16 LYS 125 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.53 1punA16 LYS 125 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1punA16 LYS 125 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1punA16 LEU 126 H 0.03 0.26 -0.23 -0.55 8.37 7.88 1punA16 LEU 126 HA 0.02 0.11 0.53 -0.75 4.35 4.26 1punA16 LEU 126 HB2 0.13 0.01 0.07 -0.04 1.64 1.81 1punA16 LEU 126 HB3 0.06 0.02 -0.04 -0.04 1.64 1.65 1punA16 LEU 126 HG 0.21 -0.03 -0.04 -0.04 1.64 1.74 1punA16 LEU 126 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 1punA16 LEU 126 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 1punA16 LYS 127 H 0.01 0.78 0.09 -0.55 8.42 8.74 1punA16 LYS 127 HA -0.03 0.03 0.35 -0.75 4.32 3.93 1punA16 LYS 127 HB2 -0.09 -0.10 0.04 -0.04 1.87 1.68 1punA16 LYS 127 HB3 -0.03 0.06 0.08 -0.04 1.79 1.86 1punA16 LYS 127 HG2 -0.03 0.10 -0.06 -0.04 1.46 1.42 1punA16 LYS 127 HG3 -0.08 -0.22 0.05 -0.04 1.46 1.17 1punA16 LYS 127 HD2 -0.03 -0.32 0.00 -0.04 1.69 1.30 1punA16 LYS 127 HD3 -0.02 0.08 -0.10 -0.04 1.68 1.60 1punA16 LYS 127 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1punA16 LYS 127 HE3 -0.01 0.13 -0.35 -0.04 2.99 2.73 1punA16 ARG 128 H -0.00 0.57 -0.45 -0.55 8.46 8.03 1punA16 ARG 128 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 1punA16 ARG 128 HB2 0.00 -0.07 0.07 -0.04 1.90 1.87 1punA16 ARG 128 HB3 -0.00 0.20 0.04 -0.04 1.80 1.99 1punA16 ARG 128 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.51 1punA16 ARG 128 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.66 1punA16 ARG 128 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 1punA16 ARG 128 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 1punA16 LEU 129 H -0.00 0.59 -0.90 -0.55 8.37 7.51 1punA16 LEU 129 HA 0.00 0.06 0.20 -0.75 4.35 3.86 1punA16 LEU 129 HB2 -0.00 0.04 -0.02 -0.04 1.64 1.62 1punA16 LEU 129 HB3 -0.00 -0.10 0.07 -0.04 1.64 1.57 1punA16 LEU 129 HG -0.01 0.18 -0.06 -0.04 1.64 1.71 1punA16 LEU 129 HD13 -0.01 -0.06 -0.06 -0.04 0.93 0.77 1punA16 LEU 129 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84