============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 8 1.000 2.764 0.087 23.017 -99.200 -91.000 PHE 15 1.000 -3.067 5.716 15.148 -99.200 -91.000 PHE 17 1.000 1.614 8.646 5.568 -99.200 -91.000 PHE 19 1.000 4.365 7.865 -0.339 -99.200 -91.000 HIS 24 0.900 0.952 19.894 -11.315 -99.200 -91.000 TRP 30 1.040 -2.299 8.929 8.705 -99.200 -91.000 TRP6 30 1.020 -2.494 10.857 7.325 -99.200 -91.000 TYR 36 0.840 -5.633 0.776 18.302 -99.200 -91.000 TYR 37 0.840 -8.803 8.673 20.103 -99.200 -91.000 TYR 39 0.840 -5.771 13.488 20.432 -99.200 -91.000 HIS 49 0.900 14.805 21.521 -0.729 -99.200 -91.000 TRP 62 1.040 -16.620 17.795 17.341 -99.200 -91.000 TRP6 62 1.020 -14.842 19.212 17.975 -99.200 -91.000 HIS 63 0.900 -13.184 9.645 22.038 -99.200 -91.000 PHE 67 1.000 -3.949 10.592 26.738 -99.200 -91.000 TYR 68 0.840 -4.316 16.435 24.036 -99.200 -91.000 TYR 74 0.840 -9.516 13.712 11.011 -99.200 -91.000 TYR 97 0.840 1.022 9.739 11.376 -99.200 -91.000 PHE 105 1.000 -2.066 2.403 23.785 -99.200 -91.000 TYR 107 0.840 0.082 3.714 19.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6pA1 ASP 4 HA 0.02 -0.10 0.20 -0.75 4.63 3.99 1l6pA1 ASP 4 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 1l6pA1 ASP 4 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.66 1l6pA1 ALA 5 H 0.02 0.03 0.05 -0.55 8.40 7.95 1l6pA1 ALA 5 HA 0.02 0.03 0.39 -0.75 4.34 4.01 1l6pA1 ALA 5 HB3 0.02 0.00 0.08 -0.04 1.41 1.46 1l6pA1 PRO 6 HA 0.03 -0.00 0.31 -0.51 4.44 4.27 1l6pA1 PRO 6 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 1l6pA1 PRO 6 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1l6pA1 PRO 6 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 1l6pA1 PRO 6 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 1l6pA1 PRO 6 HD2 0.02 0.08 0.18 -0.04 3.68 3.91 1l6pA1 PRO 6 HD3 0.02 0.12 0.20 -0.04 3.65 3.94 1l6pA1 GLY 7 H 0.04 0.06 0.15 -0.55 8.43 8.14 1l6pA1 GLY 7 HA2 0.06 -0.10 0.38 -0.51 4.01 3.84 1l6pA1 GLY 7 HA3 0.05 0.08 0.42 -0.51 4.01 4.06 1l6pA1 ARG 8 H 0.06 -0.14 0.08 -0.55 8.46 7.92 1l6pA1 ARG 8 HA 0.06 0.22 0.76 -0.75 4.34 4.63 1l6pA1 SER 9 H 0.07 -0.09 0.12 -0.55 8.46 8.01 1l6pA1 SER 9 HA 0.08 0.24 0.72 -0.75 4.49 4.78 1l6pA1 SER 9 HB2 0.06 0.04 0.13 -0.04 3.95 4.14 1l6pA1 SER 9 HB3 0.05 0.06 0.04 -0.04 3.93 4.03 1l6pA1 GLN 10 H 0.17 0.11 -0.38 -0.55 8.47 7.82 1l6pA1 GLN 10 HA 0.27 0.15 0.40 -0.75 4.36 4.42 1l6pA1 GLN 10 HB2 0.33 0.08 -0.12 -0.04 2.15 2.40 1l6pA1 GLN 10 HB3 0.21 0.00 0.03 -0.04 2.02 2.22 1l6pA1 GLN 10 HG2 0.11 -0.21 -0.02 -0.04 2.40 2.24 1l6pA1 GLN 10 HG3 0.06 0.03 0.03 -0.04 2.39 2.47 1l6pA1 GLN 10 HE21 0.12 0.07 -0.04 -0.04 6.97 7.08 1l6pA1 GLN 10 HE22 0.11 -0.10 -0.18 -0.04 7.69 7.47 1l6pA1 PHE 11 H 0.25 0.11 -0.47 -0.55 8.34 7.69 1l6pA1 PHE 11 HA 0.18 0.14 0.58 -0.75 4.62 4.76 1l6pA1 PHE 11 HB2 -0.49 -0.02 -0.04 -0.04 3.15 2.57 1l6pA1 PHE 11 HB3 -0.12 0.02 0.07 -0.04 3.06 2.99 1l6pA1 PHE 11 HD2 -0.33 0.00 -0.05 -0.04 7.28 6.86 1l6pA1 PHE 11 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 1l6pA1 PHE 11 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 1l6pA1 VAL 12 H 0.27 0.41 -0.16 -0.55 8.24 8.21 1l6pA1 VAL 12 HA -0.14 0.14 0.63 -0.75 4.13 4.01 1l6pA1 VAL 12 HB -0.08 -0.02 0.05 -0.04 2.12 2.02 1l6pA1 VAL 12 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.87 1l6pA1 VAL 12 HG23 -0.10 0.05 -0.14 -0.04 0.95 0.73 1l6pA1 PRO 13 HA -0.15 0.07 0.46 -0.51 4.44 4.31 1l6pA1 PRO 13 HB2 -0.09 -0.10 0.04 -0.04 2.28 2.08 1l6pA1 PRO 13 HB3 -0.07 0.05 0.10 -0.04 2.02 2.05 1l6pA1 PRO 13 HG2 -0.08 0.06 0.07 -0.04 2.03 2.04 1l6pA1 PRO 13 HG3 -0.11 0.09 0.09 -0.04 2.03 2.06 1l6pA1 PRO 13 HD2 -0.10 0.09 0.18 -0.04 3.68 3.80 1l6pA1 PRO 13 HD3 -0.15 0.22 0.18 -0.04 3.65 3.85 1l6pA1 ALA 14 H -0.06 0.18 0.18 -0.55 8.40 8.16 1l6pA1 ALA 14 HA -0.74 0.10 0.42 -0.75 4.34 3.36 1l6pA1 ALA 14 HB3 -0.14 0.03 0.11 -0.04 1.41 1.37 1l6pA1 ASP 15 H -0.06 0.05 -0.25 -0.55 8.40 7.60 1l6pA1 ASP 15 HA 0.07 0.30 0.36 -0.75 4.63 4.60 1l6pA1 ASP 15 HB2 -0.01 -0.05 -0.01 -0.04 2.71 2.60 1l6pA1 ASP 15 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 1l6pA1 GLN 16 H -0.14 0.25 -0.55 -0.55 8.47 7.49 1l6pA1 GLN 16 HA -0.10 0.14 0.68 -0.75 4.36 4.33 1l6pA1 GLN 16 HB2 -0.16 0.12 -0.02 -0.04 2.15 2.04 1l6pA1 GLN 16 HB3 -0.13 -0.01 -0.05 -0.04 2.02 1.79 1l6pA1 GLN 16 HG2 -0.07 0.02 -0.05 -0.04 2.40 2.26 1l6pA1 GLN 16 HG3 -0.08 -0.10 -0.06 -0.04 2.39 2.11 1l6pA1 GLN 16 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 1l6pA1 GLN 16 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 1l6pA1 ALA 17 H -0.42 0.33 -0.14 -0.55 8.40 7.62 1l6pA1 ALA 17 HA -0.83 0.01 0.51 -0.75 4.34 3.28 1l6pA1 ALA 17 HB3 -1.21 0.01 0.01 -0.04 1.41 0.17 1l6pA1 PHE 18 H -0.23 0.56 -0.24 -0.55 8.34 7.88 1l6pA1 PHE 18 HA 0.07 0.24 0.74 -0.75 4.62 4.92 1l6pA1 PHE 18 HB2 0.21 0.01 0.06 -0.04 3.15 3.39 1l6pA1 PHE 18 HB3 0.28 -0.04 -0.14 -0.04 3.06 3.12 1l6pA1 PHE 18 HD2 -0.03 0.05 -0.17 -0.04 7.28 7.09 1l6pA1 PHE 18 HE2 -0.03 -0.03 -0.26 -0.04 7.38 7.03 1l6pA1 PHE 18 HZ 0.03 0.03 -0.12 -0.04 7.32 7.22 1l6pA1 ALA 19 H 0.10 0.60 0.06 -0.55 8.40 8.62 1l6pA1 ALA 19 HA 0.07 0.18 0.64 -0.75 4.34 4.47 1l6pA1 ALA 19 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1l6pA1 PHE 20 H 0.15 0.18 0.25 -0.55 8.34 8.37 1l6pA1 PHE 20 HA -0.50 0.27 0.80 -0.75 4.62 4.43 1l6pA1 PHE 20 HB2 -0.32 0.01 -0.02 -0.04 3.15 2.78 1l6pA1 PHE 20 HB3 -0.09 -0.05 0.11 -0.04 3.06 3.00 1l6pA1 PHE 20 HD2 -1.34 -0.02 -0.16 -0.04 7.28 5.72 1l6pA1 PHE 20 HE2 -0.81 -0.04 -0.18 -0.04 7.38 6.31 1l6pA1 PHE 20 HZ -0.25 -0.04 -0.15 -0.04 7.32 6.84 1l6pA1 ASP 21 H -0.95 0.71 0.42 -0.55 8.40 8.04 1l6pA1 ASP 21 HA -0.47 0.13 0.57 -0.75 4.63 4.11 1l6pA1 ASP 21 HB2 -0.27 -0.00 -0.23 -0.04 2.71 2.17 1l6pA1 ASP 21 HB3 -0.34 -0.02 -0.05 -0.04 2.70 2.25 1l6pA1 PHE 22 H -0.73 0.29 0.25 -0.55 8.34 7.60 1l6pA1 PHE 22 HA -0.35 0.32 0.97 -0.75 4.62 4.80 1l6pA1 PHE 22 HB2 -0.16 0.01 0.01 -0.04 3.15 2.96 1l6pA1 PHE 22 HB3 -0.39 0.01 -0.13 -0.04 3.06 2.51 1l6pA1 PHE 22 HD2 -0.18 -0.03 -0.25 -0.04 7.28 6.78 1l6pA1 PHE 22 HE2 -0.02 0.03 -0.01 -0.04 7.38 7.34 1l6pA1 PHE 22 HZ -0.02 0.01 0.05 -0.04 7.32 7.32 1l6pA1 GLN 23 H 0.02 0.56 0.32 -0.55 8.47 8.82 1l6pA1 GLN 23 HA -0.10 0.12 0.80 -0.75 4.36 4.42 1l6pA1 GLN 23 HB2 -0.06 -0.04 0.06 -0.04 2.15 2.07 1l6pA1 GLN 23 HB3 -0.06 0.03 -0.01 -0.04 2.02 1.94 1l6pA1 GLN 23 HG2 -0.11 -0.01 -0.07 -0.04 2.40 2.16 1l6pA1 GLN 23 HG3 -0.20 0.19 -0.10 -0.04 2.39 2.24 1l6pA1 GLN 23 HE21 -0.19 -0.01 -0.24 -0.04 6.97 6.49 1l6pA1 GLN 23 HE22 -0.21 0.04 -0.16 -0.04 7.69 7.32 1l6pA1 GLN 24 H 0.03 0.22 0.19 -0.55 8.47 8.36 1l6pA1 GLN 24 HA 0.04 0.33 1.11 -0.75 4.36 5.08 1l6pA1 GLN 24 HB2 0.09 -0.01 -0.06 -0.04 2.15 2.12 1l6pA1 GLN 24 HB3 0.06 -0.05 0.09 -0.04 2.02 2.08 1l6pA1 GLN 24 HG2 0.01 -0.06 -0.23 -0.04 2.40 2.08 1l6pA1 GLN 24 HG3 0.02 0.04 -0.20 -0.04 2.39 2.21 1l6pA1 GLN 24 HE21 -0.03 0.34 -0.07 -0.04 6.97 7.17 1l6pA1 GLN 24 HE22 -0.04 0.42 -0.06 -0.04 7.69 7.98 1l6pA1 ASN 25 H 0.02 0.86 0.18 -0.55 8.53 9.05 1l6pA1 ASN 25 HA 0.00 0.13 0.69 -0.75 4.76 4.83 1l6pA1 ASN 25 HB2 0.00 0.03 0.05 -0.04 2.88 2.92 1l6pA1 ASN 25 HB3 0.01 0.00 0.18 -0.04 2.79 2.94 1l6pA1 ASN 25 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 1l6pA1 ASN 25 HD22 0.00 0.05 0.08 -0.04 7.74 7.84 1l6pA1 GLN 26 H -0.01 0.16 -0.05 -0.55 8.47 8.03 1l6pA1 GLN 26 HA -0.07 0.11 0.31 -0.75 4.36 3.95 1l6pA1 GLN 26 HB2 0.06 0.10 0.07 -0.04 2.15 2.34 1l6pA1 GLN 26 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 1l6pA1 GLN 26 HG2 0.00 -0.06 -0.07 -0.04 2.40 2.23 1l6pA1 GLN 26 HG3 0.03 0.02 -0.07 -0.04 2.39 2.33 1l6pA1 GLN 26 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1l6pA1 GLN 26 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1l6pA1 HIS 27 H 0.17 0.11 0.26 -0.55 8.41 8.41 1l6pA1 HIS 27 HA 0.01 0.22 0.51 -0.75 4.63 4.61 1l6pA1 HIS 27 HB2 0.01 -0.05 0.09 -0.04 3.26 3.27 1l6pA1 HIS 27 HB3 0.01 -0.03 0.15 -0.04 3.20 3.29 1l6pA1 HIS 27 HD2 0.00 -0.06 0.10 -0.04 6.97 6.97 1l6pA1 HIS 27 HE1 0.01 0.08 0.07 -0.04 7.75 7.87 1l6pA1 ASP 28 H 0.06 0.52 -0.40 -0.55 8.40 8.03 1l6pA1 ASP 28 HA 0.05 0.21 0.89 -0.75 4.63 5.02 1l6pA1 ASP 28 HB2 0.03 0.02 0.17 -0.04 2.71 2.89 1l6pA1 ASP 28 HB3 0.03 0.01 -0.02 -0.04 2.70 2.68 1l6pA1 LEU 29 H 0.03 0.79 0.40 -0.55 8.37 9.04 1l6pA1 LEU 29 HA 0.03 0.22 1.11 -0.75 4.35 4.95 1l6pA1 LEU 29 HB2 0.02 -0.01 -0.13 -0.04 1.64 1.48 1l6pA1 LEU 29 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 1l6pA1 LEU 29 HG 0.03 0.01 -0.36 -0.04 1.64 1.27 1l6pA1 LEU 29 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 1l6pA1 LEU 29 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 1l6pA1 ASN 30 H 0.02 0.73 0.35 -0.55 8.53 9.08 1l6pA1 ASN 30 HA 0.01 0.19 1.03 -0.75 4.76 5.23 1l6pA1 ASN 30 HB2 -0.01 -0.02 -0.04 -0.04 2.88 2.77 1l6pA1 ASN 30 HB3 -0.04 -0.06 0.08 -0.04 2.79 2.73 1l6pA1 ASN 30 HD21 -0.03 -0.01 -0.16 -0.04 7.03 6.79 1l6pA1 ASN 30 HD22 -0.06 -0.04 -0.21 -0.04 7.74 7.39 1l6pA1 LEU 31 H 0.03 0.78 0.25 -0.55 8.37 8.88 1l6pA1 LEU 31 HA -0.25 0.23 1.10 -0.75 4.35 4.68 1l6pA1 LEU 31 HB2 0.15 -0.00 0.08 -0.04 1.64 1.83 1l6pA1 LEU 31 HB3 -0.28 0.02 -0.02 -0.04 1.64 1.32 1l6pA1 LEU 31 HG 0.06 0.01 -0.18 -0.04 1.64 1.49 1l6pA1 LEU 31 HD13 0.21 -0.01 -0.14 -0.04 0.93 0.95 1l6pA1 LEU 31 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1l6pA1 THR 32 H -0.69 0.70 0.36 -0.55 8.28 8.10 1l6pA1 THR 32 HA 0.04 0.34 1.16 -0.75 4.39 5.18 1l6pA1 THR 32 HB -0.26 -0.03 -0.03 -0.04 4.32 3.96 1l6pA1 THR 32 HG23 -0.05 -0.01 -0.27 -0.04 1.22 0.86 1l6pA1 TRP 33 H 0.42 0.66 0.30 -0.55 7.97 8.80 1l6pA1 TRP 33 HA 0.01 0.35 0.77 -0.75 4.62 4.99 1l6pA1 TRP 33 HB2 -0.03 -0.12 0.03 -0.04 3.23 3.07 1l6pA1 TRP 33 HB3 0.02 0.03 -0.26 -0.04 3.23 2.99 1l6pA1 TRP 33 HD1 -0.31 0.03 -0.27 -0.04 7.22 6.63 1l6pA1 TRP 33 HE1 -2.85 0.00 -0.21 -0.04 10.20 7.10 1l6pA1 TRP 33 HE3 -0.04 0.14 -0.27 -0.04 7.59 7.38 1l6pA1 TRP 33 HZ2 -0.21 0.02 -0.23 -0.04 7.44 6.98 1l6pA1 TRP 33 HZ3 0.02 0.03 -0.30 -0.04 7.13 6.84 1l6pA1 TRP 33 HH2 0.08 0.01 -0.18 -0.04 7.19 7.06 1l6pA1 GLN 34 H 0.09 0.75 0.19 -0.55 8.47 8.96 1l6pA1 GLN 34 HA 0.09 0.16 0.98 -0.75 4.36 4.83 1l6pA1 GLN 34 HB2 0.02 -0.03 0.13 -0.04 2.15 2.23 1l6pA1 GLN 34 HB3 0.02 0.03 0.00 -0.04 2.02 2.03 1l6pA1 GLN 34 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1l6pA1 GLN 34 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.28 1l6pA1 GLN 34 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.81 1l6pA1 GLN 34 HE22 -0.05 0.04 -0.08 -0.04 7.69 7.56 1l6pA1 ILE 35 H 0.10 0.69 0.02 -0.55 8.25 8.51 1l6pA1 ILE 35 HA 0.15 0.34 0.85 -0.75 4.18 4.77 1l6pA1 ILE 35 HB 0.14 -0.20 -0.33 -0.04 1.89 1.46 1l6pA1 ILE 35 HG12 0.32 0.02 -0.44 -0.04 1.49 1.35 1l6pA1 ILE 35 HG13 0.19 0.05 -0.59 -0.04 1.21 0.82 1l6pA1 ILE 35 HG23 0.32 0.06 -0.24 -0.04 0.93 1.03 1l6pA1 ILE 35 HD13 0.08 0.01 -0.48 -0.04 0.88 0.44 1l6pA1 LYS 36 H -0.13 0.70 0.26 -0.55 8.42 8.69 1l6pA1 LYS 36 HA 0.01 -0.05 0.41 -0.75 4.32 3.94 1l6pA1 LYS 36 HB2 -0.31 0.20 0.24 -0.04 1.87 1.96 1l6pA1 LYS 36 HB3 -0.20 -0.06 -0.01 -0.04 1.79 1.47 1l6pA1 LYS 36 HG2 0.11 0.06 0.03 -0.04 1.46 1.62 1l6pA1 LYS 36 HG3 -0.03 -0.05 0.09 -0.04 1.46 1.43 1l6pA1 LYS 36 HD2 -0.15 0.06 -0.07 -0.04 1.69 1.49 1l6pA1 LYS 36 HD3 -0.45 -0.04 -0.09 -0.04 1.68 1.06 1l6pA1 LYS 36 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1l6pA1 LYS 36 HE3 0.19 0.03 -0.02 -0.04 2.99 3.16 1l6pA1 ASP 37 H 0.08 0.08 0.22 -0.55 8.40 8.23 1l6pA1 ASP 37 HA 0.09 0.02 0.62 -0.75 4.63 4.60 1l6pA1 ASP 37 HB2 0.05 0.03 0.21 -0.04 2.71 2.96 1l6pA1 ASP 37 HB3 0.07 -0.00 0.17 -0.04 2.70 2.90 1l6pA1 GLY 38 H 0.05 0.13 0.28 -0.55 8.43 8.35 1l6pA1 GLY 38 HA2 -0.07 -0.04 0.38 -0.51 4.01 3.77 1l6pA1 GLY 38 HA3 -0.16 0.15 0.73 -0.51 4.01 4.22 1l6pA1 TYR 39 H 0.17 0.43 0.10 -0.55 8.29 8.43 1l6pA1 TYR 39 HA -0.09 0.13 1.06 -0.75 4.56 4.90 1l6pA1 TYR 39 HB2 -0.13 0.10 -0.04 -0.04 3.06 2.94 1l6pA1 TYR 39 HB3 -0.20 0.00 0.05 -0.04 2.98 2.79 1l6pA1 TYR 39 HD2 -0.06 0.05 -0.41 -0.04 7.15 6.70 1l6pA1 TYR 39 HE2 0.10 0.05 -0.03 -0.04 6.85 6.93 1l6pA1 TYR 40 H -0.07 0.58 0.36 -0.55 8.29 8.62 1l6pA1 TYR 40 HA 0.11 0.28 0.81 -0.75 4.56 5.01 1l6pA1 TYR 40 HB2 -0.15 0.01 -0.01 -0.04 3.06 2.87 1l6pA1 TYR 40 HB3 -0.11 0.03 -0.21 -0.04 2.98 2.65 1l6pA1 TYR 40 HD2 -0.34 0.01 -0.44 -0.04 7.15 6.34 1l6pA1 TYR 40 HE2 -0.35 -0.00 -0.28 -0.04 6.85 6.18 1l6pA1 LEU 41 H 0.05 0.55 0.31 -0.55 8.37 8.74 1l6pA1 LEU 41 HA -0.37 0.19 0.97 -0.75 4.35 4.38 1l6pA1 LEU 41 HB2 -0.09 -0.06 0.03 -0.04 1.64 1.47 1l6pA1 LEU 41 HB3 -0.30 0.10 -0.10 -0.04 1.64 1.30 1l6pA1 LEU 41 HG -0.27 -0.02 -0.21 -0.04 1.64 1.10 1l6pA1 LEU 41 HD13 -0.74 0.01 -0.19 -0.04 0.93 -0.03 1l6pA1 LEU 41 HD23 -0.83 0.00 -0.27 -0.04 0.89 -0.25 1l6pA1 TYR 42 H -0.18 0.57 0.29 -0.55 8.29 8.42 1l6pA1 TYR 42 HA -0.19 0.18 0.83 -0.75 4.56 4.62 1l6pA1 TYR 42 HB2 -0.16 0.03 0.15 -0.04 3.06 3.04 1l6pA1 TYR 42 HB3 -0.21 -0.09 -0.01 -0.04 2.98 2.62 1l6pA1 TYR 42 HD2 -0.07 0.05 -0.12 -0.04 7.15 6.98 1l6pA1 TYR 42 HE2 0.17 0.02 -0.18 -0.04 6.85 6.82 1l6pA1 ARG 43 H -0.40 0.67 0.32 -0.55 8.46 8.49 1l6pA1 ARG 43 HA -0.36 0.08 0.42 -0.75 4.34 3.71 1l6pA1 ARG 43 HB2 -0.93 0.01 -0.01 -0.04 1.90 0.93 1l6pA1 ARG 43 HB3 -0.41 -0.02 0.14 -0.04 1.80 1.48 1l6pA1 ARG 43 HG2 -0.14 0.00 -0.28 -0.04 1.67 1.21 1l6pA1 ARG 43 HG3 -0.07 0.01 0.00 -0.04 1.67 1.58 1l6pA1 ARG 43 HD2 -0.10 0.13 -0.03 -0.04 3.22 3.18 1l6pA1 ARG 43 HD3 -0.23 -0.09 -0.02 -0.04 3.22 2.84 1l6pA1 LYS 44 H -0.17 0.08 -0.14 -0.55 8.42 7.65 1l6pA1 LYS 44 HA -0.10 0.12 0.31 -0.75 4.32 3.90 1l6pA1 LYS 44 HB2 -0.22 -0.05 0.04 -0.04 1.87 1.60 1l6pA1 LYS 44 HB3 -0.16 0.05 0.03 -0.04 1.79 1.67 1l6pA1 LYS 44 HG2 -0.12 -0.06 0.07 -0.04 1.46 1.32 1l6pA1 LYS 44 HG3 -0.09 0.03 0.05 -0.04 1.46 1.41 1l6pA1 LYS 44 HD2 -0.05 0.03 0.02 -0.04 1.69 1.64 1l6pA1 LYS 44 HD3 -0.09 0.09 -0.05 -0.04 1.68 1.60 1l6pA1 LYS 44 HE2 -0.15 -0.06 -0.13 -0.04 2.99 2.60 1l6pA1 LYS 44 HE3 -0.13 -0.06 0.04 -0.04 2.99 2.80 1l6pA1 GLN 45 H -0.08 0.33 -0.60 -0.55 8.47 7.58 1l6pA1 GLN 45 HA -0.07 0.16 0.59 -0.75 4.36 4.29 1l6pA1 GLN 45 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 1l6pA1 GLN 45 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 1l6pA1 GLN 45 HG2 -0.20 -0.11 -0.18 -0.04 2.40 1.87 1l6pA1 GLN 45 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 1l6pA1 GLN 45 HE21 -0.14 0.02 -0.08 -0.04 6.97 6.72 1l6pA1 GLN 45 HE22 -0.41 -0.06 -0.14 -0.04 7.69 7.04 1l6pA1 ILE 46 H -0.06 0.36 -0.18 -0.55 8.25 7.82 1l6pA1 ILE 46 HA 0.03 0.34 0.90 -0.75 4.18 4.69 1l6pA1 ILE 46 HB -0.03 0.07 0.15 -0.04 1.89 2.05 1l6pA1 ILE 46 HG12 -0.22 -0.03 -0.01 -0.04 1.49 1.19 1l6pA1 ILE 46 HG13 -0.12 0.04 0.04 -0.04 1.21 1.14 1l6pA1 ILE 46 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.73 1l6pA1 ILE 46 HD13 -0.18 -0.03 -0.06 -0.04 0.88 0.57 1l6pA1 ARG 47 H 0.07 0.64 0.38 -0.55 8.46 9.00 1l6pA1 ARG 47 HA 0.02 0.17 0.91 -0.75 4.34 4.69 1l6pA1 ARG 47 HB2 0.02 -0.08 0.03 -0.04 1.90 1.82 1l6pA1 ARG 47 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1l6pA1 ARG 47 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.49 1l6pA1 ARG 47 HG3 -0.00 0.05 -0.69 -0.04 1.67 0.99 1l6pA1 ARG 47 HD2 -0.01 -0.00 -0.11 -0.04 3.22 3.05 1l6pA1 ARG 47 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1l6pA1 ILE 48 H 0.04 0.24 0.15 -0.55 8.25 8.13 1l6pA1 ILE 48 HA 0.06 0.35 1.06 -0.75 4.18 4.90 1l6pA1 ILE 48 HB 0.06 -0.02 0.08 -0.04 1.89 1.98 1l6pA1 ILE 48 HG12 0.18 0.01 -0.11 -0.04 1.49 1.53 1l6pA1 ILE 48 HG13 0.13 -0.06 -0.56 -0.04 1.21 0.67 1l6pA1 ILE 48 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 1l6pA1 ILE 48 HD13 0.16 0.00 -0.15 -0.04 0.88 0.85 1l6pA1 THR 49 H 0.02 0.58 0.24 -0.55 8.28 8.57 1l6pA1 THR 49 HA 0.00 0.23 1.04 -0.75 4.39 4.91 1l6pA1 THR 49 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 1l6pA1 THR 49 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1l6pA1 PRO 50 HA -0.02 0.20 0.80 -0.51 4.44 4.91 1l6pA1 PRO 50 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.24 1l6pA1 PRO 50 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.94 1l6pA1 PRO 50 HG2 -0.01 0.02 0.15 -0.04 2.03 2.15 1l6pA1 PRO 50 HG3 0.00 -0.02 0.07 -0.04 2.03 2.04 1l6pA1 PRO 50 HD2 -0.01 0.11 0.29 -0.04 3.68 4.03 1l6pA1 PRO 50 HD3 0.01 0.17 0.08 -0.04 3.65 3.86 1l6pA1 GLU 51 H -0.04 0.81 0.34 -0.55 8.60 9.16 1l6pA1 GLU 51 HA -0.21 0.10 0.79 -0.75 4.29 4.22 1l6pA1 GLU 51 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 1l6pA1 GLU 51 HB3 -0.21 0.01 0.04 -0.04 1.99 1.79 1l6pA1 GLU 51 HG2 -0.08 -0.01 -0.05 -0.04 2.34 2.16 1l6pA1 GLU 51 HG3 -0.12 0.07 -0.03 -0.04 2.34 2.22 1l6pA1 HIS 52 H -0.25 0.21 0.09 -0.55 8.41 7.91 1l6pA1 HIS 52 HA -0.00 0.03 0.29 -0.75 4.63 4.20 1l6pA1 HIS 52 HB2 -0.01 0.19 -0.05 -0.04 3.26 3.35 1l6pA1 HIS 52 HB3 -0.01 -0.07 0.14 -0.04 3.20 3.23 1l6pA1 HIS 52 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 1l6pA1 HIS 52 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.67 1l6pA1 ALA 53 H 0.00 0.19 -0.25 -0.55 8.40 7.80 1l6pA1 ALA 53 HA 0.03 0.09 0.59 -0.75 4.34 4.30 1l6pA1 ALA 53 HB3 0.01 0.04 -0.03 -0.04 1.41 1.39 1l6pA1 LYS 54 H 0.02 0.72 0.27 -0.55 8.42 8.88 1l6pA1 LYS 54 HA 0.01 0.16 0.88 -0.75 4.32 4.62 1l6pA1 LYS 54 HB2 0.03 -0.09 0.13 -0.04 1.87 1.90 1l6pA1 LYS 54 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 1l6pA1 LYS 54 HG2 0.02 0.08 -0.08 -0.04 1.46 1.43 1l6pA1 LYS 54 HG3 0.02 -0.08 -0.33 -0.04 1.46 1.03 1l6pA1 LYS 54 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.58 1l6pA1 LYS 54 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 1l6pA1 LYS 54 HE2 0.02 0.01 -0.11 -0.04 2.99 2.88 1l6pA1 LYS 54 HE3 0.03 -0.03 -0.11 -0.04 2.99 2.83 1l6pA1 ILE 55 H 0.02 0.24 0.16 -0.55 8.25 8.12 1l6pA1 ILE 55 HA 0.03 0.14 1.20 -0.75 4.18 4.80 1l6pA1 ILE 55 HB 0.03 0.12 0.08 -0.04 1.89 2.07 1l6pA1 ILE 55 HG12 0.01 -0.08 0.01 -0.04 1.49 1.40 1l6pA1 ILE 55 HG13 0.02 0.11 -0.20 -0.04 1.21 1.10 1l6pA1 ILE 55 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 1l6pA1 ILE 55 HD13 0.03 0.00 -0.11 -0.04 0.88 0.75 1l6pA1 ALA 56 H 0.03 0.49 0.30 -0.55 8.40 8.68 1l6pA1 ALA 56 HA 0.02 0.03 0.60 -0.75 4.34 4.24 1l6pA1 ALA 56 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 1l6pA1 ASP 57 H 0.02 0.04 0.17 -0.55 8.40 8.08 1l6pA1 ASP 57 HA 0.02 0.06 0.44 -0.75 4.63 4.40 1l6pA1 ASP 57 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 1l6pA1 ASP 57 HB3 0.02 0.07 -0.00 -0.04 2.70 2.74 1l6pA1 VAL 58 H 0.02 0.14 0.19 -0.55 8.24 8.05 1l6pA1 VAL 58 HA 0.03 0.15 0.81 -0.75 4.13 4.37 1l6pA1 VAL 58 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 1l6pA1 VAL 58 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 1l6pA1 VAL 58 HG23 0.04 0.03 -0.04 -0.04 0.95 0.95 1l6pA1 GLN 59 H 0.03 0.24 0.10 -0.55 8.47 8.29 1l6pA1 GLN 59 HA 0.02 0.14 0.92 -0.75 4.36 4.69 1l6pA1 GLN 59 HB2 0.02 -0.04 -0.00 -0.04 2.15 2.09 1l6pA1 GLN 59 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 1l6pA1 GLN 59 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.26 1l6pA1 GLN 59 HG3 0.02 0.06 -0.31 -0.04 2.39 2.12 1l6pA1 GLN 59 HE21 0.03 -0.09 0.03 -0.04 6.97 6.90 1l6pA1 GLN 59 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1l6pA1 LEU 60 H 0.03 0.13 0.11 -0.55 8.37 8.09 1l6pA1 LEU 60 HA 0.03 0.15 0.68 -0.75 4.35 4.45 1l6pA1 LEU 60 HB2 0.05 -0.05 0.08 -0.04 1.64 1.67 1l6pA1 LEU 60 HB3 0.14 0.05 0.05 -0.04 1.64 1.84 1l6pA1 LEU 60 HG 0.03 -0.03 -0.01 -0.04 1.64 1.60 1l6pA1 LEU 60 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1l6pA1 LEU 60 HD23 0.04 0.00 -0.10 -0.04 0.89 0.78 1l6pA1 PRO 61 HA 0.02 0.07 0.46 -0.51 4.44 4.47 1l6pA1 PRO 61 HB2 -0.06 0.05 0.06 -0.04 2.28 2.28 1l6pA1 PRO 61 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 1l6pA1 PRO 61 HG2 -0.42 -0.02 -0.04 -0.04 2.03 1.51 1l6pA1 PRO 61 HG3 -0.22 0.13 0.12 -0.04 2.03 2.02 1l6pA1 PRO 61 HD2 -0.08 0.03 0.18 -0.04 3.68 3.77 1l6pA1 PRO 61 HD3 -0.05 0.23 0.27 -0.04 3.65 4.06 1l6pA1 GLN 62 H 0.03 0.10 0.16 -0.55 8.47 8.21 1l6pA1 GLN 62 HA 0.04 0.03 0.54 -0.75 4.36 4.22 1l6pA1 GLN 62 HB2 0.05 -0.01 0.12 -0.04 2.15 2.27 1l6pA1 GLN 62 HB3 0.04 -0.03 0.21 -0.04 2.02 2.20 1l6pA1 GLN 62 HG2 0.08 -0.06 0.03 -0.04 2.40 2.41 1l6pA1 GLN 62 HG3 0.05 0.16 -0.13 -0.04 2.39 2.43 1l6pA1 GLN 62 HE21 0.07 -0.11 -0.03 -0.04 6.97 6.86 1l6pA1 GLN 62 HE22 0.00 0.48 0.02 -0.04 7.69 8.15 1l6pA1 GLY 63 H -0.06 0.06 0.15 -0.55 8.43 8.03 1l6pA1 GLY 63 HA2 0.13 0.15 0.83 -0.51 4.01 4.62 1l6pA1 GLY 63 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 1l6pA1 VAL 64 H -0.16 0.63 0.40 -0.55 8.24 8.56 1l6pA1 VAL 64 HA -0.06 0.20 0.99 -0.75 4.13 4.51 1l6pA1 VAL 64 HB 0.04 0.04 0.13 -0.04 2.12 2.28 1l6pA1 VAL 64 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1l6pA1 VAL 64 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 1l6pA1 TRP 65 H 0.26 0.13 0.20 -0.55 7.97 8.01 1l6pA1 TRP 65 HA 0.00 0.24 0.84 -0.75 4.62 4.94 1l6pA1 TRP 65 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1l6pA1 TRP 65 HB3 0.00 0.01 -0.01 -0.04 3.23 3.19 1l6pA1 TRP 65 HD1 0.01 0.01 0.02 -0.04 7.22 7.21 1l6pA1 TRP 65 HE1 0.00 0.03 -0.05 -0.04 10.20 10.14 1l6pA1 TRP 65 HE3 -0.00 0.03 -0.31 -0.04 7.59 7.27 1l6pA1 TRP 65 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 1l6pA1 TRP 65 HZ3 -0.02 0.07 -0.14 -0.04 7.13 7.01 1l6pA1 TRP 65 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.12 1l6pA1 HIS 66 H 0.25 0.48 0.35 -0.55 8.41 8.95 1l6pA1 HIS 66 HA 0.03 0.08 0.69 -0.75 4.63 4.68 1l6pA1 HIS 66 HB2 -0.16 0.04 -0.38 -0.04 3.26 2.72 1l6pA1 HIS 66 HB3 -0.21 -0.00 -0.08 -0.04 3.20 2.86 1l6pA1 HIS 66 HD2 -0.07 0.02 0.04 -0.04 6.97 6.91 1l6pA1 HIS 66 HE1 -0.02 -0.02 -0.09 -0.04 7.75 7.58 1l6pA1 GLU 67 H -0.62 0.17 0.14 -0.55 8.60 7.75 1l6pA1 GLU 67 HA -0.02 0.38 1.01 -0.75 4.29 4.91 1l6pA1 GLU 67 HB2 -0.13 -0.05 0.06 -0.04 2.09 1.94 1l6pA1 GLU 67 HB3 -0.10 0.00 -0.04 -0.04 1.99 1.81 1l6pA1 GLU 67 HG2 0.00 -0.02 -0.18 -0.04 2.34 2.10 1l6pA1 GLU 67 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.18 1l6pA1 ASP 68 H 0.11 0.64 0.29 -0.55 8.40 8.90 1l6pA1 ASP 68 HA 0.07 0.22 0.45 -0.75 4.63 4.63 1l6pA1 ASP 68 HB2 0.39 -0.12 0.15 -0.04 2.71 3.10 1l6pA1 ASP 68 HB3 0.37 0.15 -0.04 -0.04 2.70 3.14 1l6pA1 GLU 69 H 0.07 0.20 0.12 -0.55 8.60 8.45 1l6pA1 GLU 69 HA -0.04 0.12 0.33 -0.75 4.29 3.94 1l6pA1 GLU 69 HB2 -0.28 0.03 0.01 -0.04 2.09 1.82 1l6pA1 GLU 69 HB3 -0.14 0.05 0.08 -0.04 1.99 1.93 1l6pA1 GLU 69 HG2 -0.07 0.06 0.01 -0.04 2.34 2.29 1l6pA1 GLU 69 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.19 1l6pA1 PHE 70 H 0.25 -0.03 -0.22 -0.55 8.34 7.78 1l6pA1 PHE 70 HA -0.22 0.16 0.50 -0.75 4.62 4.30 1l6pA1 PHE 70 HB2 0.14 -0.08 0.01 -0.04 3.15 3.18 1l6pA1 PHE 70 HB3 -0.74 0.07 -0.07 -0.04 3.06 2.28 1l6pA1 PHE 70 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.21 1l6pA1 PHE 70 HE2 0.05 0.03 -0.12 -0.04 7.38 7.30 1l6pA1 PHE 70 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.21 1l6pA1 TYR 71 H 0.29 0.06 -0.19 -0.55 8.29 7.90 1l6pA1 TYR 71 HA 0.05 0.27 0.77 -0.75 4.56 4.90 1l6pA1 TYR 71 HB2 0.01 -0.00 -0.22 -0.04 3.06 2.80 1l6pA1 TYR 71 HB3 -0.03 0.03 -0.01 -0.04 2.98 2.93 1l6pA1 TYR 71 HD2 -0.08 0.00 -0.12 -0.04 7.15 6.92 1l6pA1 TYR 71 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.58 1l6pA1 GLY 72 H 0.11 0.25 -0.15 -0.55 8.43 8.10 1l6pA1 GLY 72 HA2 0.06 0.05 0.37 -0.51 4.01 3.98 1l6pA1 GLY 72 HA3 0.08 0.08 0.73 -0.51 4.01 4.39 1l6pA1 LYS 73 H 0.09 0.17 0.19 -0.55 8.42 8.31 1l6pA1 LYS 73 HA 0.15 0.27 0.81 -0.75 4.32 4.80 1l6pA1 SER 74 H 0.26 0.53 0.36 -0.55 8.46 9.06 1l6pA1 SER 74 HA 0.39 0.17 0.60 -0.75 4.49 4.89 1l6pA1 SER 74 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 1l6pA1 SER 74 HB3 0.04 0.08 0.12 -0.04 3.93 4.13 1l6pA1 GLU 75 H -0.34 0.13 0.18 -0.55 8.60 8.02 1l6pA1 GLU 75 HA -1.02 0.28 0.65 -0.75 4.29 3.45 1l6pA1 GLU 75 HB2 -1.93 0.01 0.03 -0.04 2.09 0.16 1l6pA1 GLU 75 HB3 -0.64 -0.07 0.18 -0.04 1.99 1.42 1l6pA1 GLU 75 HG2 -0.66 0.00 -0.16 -0.04 2.34 1.48 1l6pA1 GLU 75 HG3 -0.92 0.07 -0.17 -0.04 2.34 1.28 1l6pA1 ILE 76 H -0.43 0.85 0.47 -0.55 8.25 8.59 1l6pA1 ILE 76 HA -0.38 0.18 1.18 -0.75 4.18 4.41 1l6pA1 ILE 76 HB -0.20 0.00 -0.02 -0.04 1.89 1.63 1l6pA1 ILE 76 HG12 -0.21 0.09 -0.15 -0.04 1.49 1.18 1l6pA1 ILE 76 HG13 -0.21 -0.09 -0.27 -0.04 1.21 0.60 1l6pA1 ILE 76 HG23 -0.22 -0.01 -0.35 -0.04 0.93 0.30 1l6pA1 ILE 76 HD13 -0.69 -0.01 -0.22 -0.04 0.88 -0.08 1l6pA1 TYR 77 H -0.13 0.62 0.35 -0.55 8.29 8.58 1l6pA1 TYR 77 HA -0.09 0.11 0.97 -0.75 4.56 4.79 1l6pA1 TYR 77 HB2 -0.16 -0.09 0.09 -0.04 3.06 2.86 1l6pA1 TYR 77 HB3 -0.10 0.13 -0.04 -0.04 2.98 2.93 1l6pA1 TYR 77 HD2 -0.22 0.00 -0.07 -0.04 7.15 6.82 1l6pA1 TYR 77 HE2 -0.18 0.05 -0.19 -0.04 6.85 6.48 1l6pA1 ARG 78 H 0.09 0.21 0.22 -0.55 8.46 8.43 1l6pA1 ARG 78 HA 0.12 0.27 0.95 -0.75 4.34 4.93 1l6pA1 ARG 78 HB2 0.03 -0.02 0.05 -0.04 1.90 1.93 1l6pA1 ARG 78 HB3 0.06 -0.01 0.13 -0.04 1.80 1.94 1l6pA1 ARG 78 HG2 0.08 0.24 0.04 -0.04 1.67 1.98 1l6pA1 ARG 78 HG3 -0.02 -0.10 -0.32 -0.04 1.67 1.19 1l6pA1 ARG 78 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1l6pA1 ARG 78 HD3 0.01 -0.03 0.02 -0.04 3.22 3.17 1l6pA1 ASP 79 H 0.09 0.29 0.11 -0.55 8.40 8.34 1l6pA1 ASP 79 HA 0.06 0.12 0.47 -0.75 4.63 4.52 1l6pA1 ASP 79 HB2 0.03 0.20 0.25 -0.04 2.71 3.15 1l6pA1 ASP 79 HB3 0.03 -0.02 0.07 -0.04 2.70 2.73 1l6pA1 ARG 80 H 0.04 0.80 0.31 -0.55 8.46 9.05 1l6pA1 ARG 80 HA 0.09 0.21 0.66 -0.75 4.34 4.55 1l6pA1 ARG 80 HB2 0.03 0.05 -0.12 -0.04 1.90 1.82 1l6pA1 ARG 80 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.67 1l6pA1 ARG 80 HG2 0.04 -0.05 -0.36 -0.04 1.67 1.26 1l6pA1 ARG 80 HG3 0.06 0.10 -0.01 -0.04 1.67 1.77 1l6pA1 ARG 80 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.04 1l6pA1 ARG 80 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.02 1l6pA1 LEU 81 H 0.15 0.57 0.25 -0.55 8.37 8.80 1l6pA1 LEU 81 HA -0.17 0.17 0.81 -0.75 4.35 4.40 1l6pA1 LEU 81 HB2 -0.30 -0.01 -0.07 -0.04 1.64 1.22 1l6pA1 LEU 81 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1l6pA1 LEU 81 HG -0.00 0.01 -0.44 -0.04 1.64 1.16 1l6pA1 LEU 81 HD13 -0.77 -0.00 -0.03 -0.04 0.93 0.10 1l6pA1 LEU 81 HD23 -0.93 -0.01 -0.15 -0.04 0.89 -0.25 1l6pA1 THR 82 H -0.06 0.24 0.10 -0.55 8.28 8.01 1l6pA1 THR 82 HA 0.08 0.25 0.89 -0.75 4.39 4.86 1l6pA1 THR 82 HB -0.01 -0.01 0.12 -0.04 4.32 4.38 1l6pA1 THR 82 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 1l6pA1 LEU 83 H 0.12 0.69 0.21 -0.55 8.37 8.85 1l6pA1 LEU 83 HA 0.05 0.23 0.88 -0.75 4.35 4.76 1l6pA1 LEU 83 HB2 0.22 -0.03 -0.24 -0.04 1.64 1.54 1l6pA1 LEU 83 HB3 0.31 -0.08 0.08 -0.04 1.64 1.91 1l6pA1 LEU 83 HG 0.12 0.04 -0.23 -0.04 1.64 1.54 1l6pA1 LEU 83 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1l6pA1 LEU 83 HD23 0.19 -0.02 -0.14 -0.04 0.89 0.87 1l6pA1 PRO 84 HA 0.03 0.20 0.86 -0.51 4.44 5.02 1l6pA1 PRO 84 HB2 0.02 0.01 -0.05 -0.04 2.28 2.23 1l6pA1 PRO 84 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1l6pA1 PRO 84 HG2 0.02 0.03 0.12 -0.04 2.03 2.17 1l6pA1 PRO 84 HG3 0.01 0.01 0.06 -0.04 2.03 2.08 1l6pA1 PRO 84 HD2 0.03 0.17 0.25 -0.04 3.68 4.08 1l6pA1 PRO 84 HD3 0.02 0.10 -0.01 -0.04 3.65 3.71 1l6pA1 VAL 85 H 0.04 0.92 0.43 -0.55 8.24 9.07 1l6pA1 VAL 85 HA 0.04 0.16 0.74 -0.75 4.13 4.31 1l6pA1 VAL 85 HB 0.04 -0.05 -0.01 -0.04 2.12 2.05 1l6pA1 VAL 85 HG13 0.04 -0.00 -0.22 -0.04 0.97 0.75 1l6pA1 VAL 85 HG23 0.07 0.02 -0.27 -0.04 0.95 0.74 1l6pA1 THR 86 H 0.04 0.21 0.13 -0.55 8.28 8.10 1l6pA1 THR 86 HA 0.05 0.34 1.10 -0.75 4.39 5.13 1l6pA1 THR 86 HB 0.03 -0.12 0.18 -0.04 4.32 4.38 1l6pA1 THR 86 HG23 0.05 0.00 -0.17 -0.04 1.22 1.06 1l6pA1 ILE 87 H 0.08 0.84 0.26 -0.55 8.25 8.88 1l6pA1 ILE 87 HA 0.04 0.10 0.78 -0.75 4.18 4.35 1l6pA1 ILE 87 HB 0.00 0.04 0.12 -0.04 1.89 2.01 1l6pA1 ILE 87 HG12 0.01 -0.03 -0.21 -0.04 1.49 1.22 1l6pA1 ILE 87 HG13 0.02 -0.02 -0.26 -0.04 1.21 0.92 1l6pA1 ILE 87 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.53 1l6pA1 ILE 87 HD13 -0.01 0.04 -0.19 -0.04 0.88 0.67 1l6pA1 ASN 88 H 0.06 0.48 0.34 -0.55 8.53 8.87 1l6pA1 ASN 88 HA 0.22 0.07 0.55 -0.75 4.76 4.84 1l6pA1 ASN 88 HB2 0.05 0.02 -0.02 -0.04 2.88 2.89 1l6pA1 ASN 88 HB3 0.06 -0.06 -0.02 -0.04 2.79 2.74 1l6pA1 ASN 88 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 1l6pA1 ASN 88 HD22 0.03 0.01 -0.24 -0.04 7.74 7.50 1l6pA1 GLN 89 H 0.04 0.48 0.20 -0.55 8.47 8.64 1l6pA1 GLN 89 HA 0.01 0.26 0.33 -0.75 4.36 4.20 1l6pA1 GLN 89 HB2 0.04 0.04 -0.13 -0.04 2.15 2.06 1l6pA1 GLN 89 HB3 0.03 -0.11 -0.03 -0.04 2.02 1.87 1l6pA1 GLN 89 HG2 0.01 0.25 0.13 -0.04 2.40 2.75 1l6pA1 GLN 89 HG3 0.02 -0.09 0.01 -0.04 2.39 2.29 1l6pA1 GLN 89 HE21 0.02 -0.03 -0.15 -0.04 6.97 6.77 1l6pA1 GLN 89 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 1l6pA1 ALA 90 H -0.02 0.78 0.26 -0.55 8.40 8.87 1l6pA1 ALA 90 HA 0.02 0.09 0.76 -0.75 4.34 4.45 1l6pA1 ALA 90 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1l6pA1 SER 91 H 0.04 0.63 0.27 -0.55 8.46 8.86 1l6pA1 SER 91 HA -0.00 0.05 0.66 -0.75 4.49 4.45 1l6pA1 SER 91 HB2 0.01 0.08 0.04 -0.04 3.95 4.03 1l6pA1 SER 91 HB3 -0.03 -0.04 0.12 -0.04 3.93 3.94 1l6pA1 ALA 92 H -0.02 0.10 0.15 -0.55 8.40 8.08 1l6pA1 ALA 92 HA -0.01 0.07 0.49 -0.75 4.34 4.12 1l6pA1 ALA 92 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1l6pA1 GLY 93 H -0.00 0.21 0.23 -0.55 8.43 8.32 1l6pA1 GLY 93 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 1l6pA1 GLY 93 HA3 -0.01 0.08 0.64 -0.51 4.01 4.21 1l6pA1 ALA 94 H 0.01 0.31 -0.22 -0.55 8.40 7.95 1l6pA1 ALA 94 HA 0.12 0.05 0.40 -0.75 4.34 4.16 1l6pA1 ALA 94 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 1l6pA1 THR 95 H 0.03 0.47 0.35 -0.55 8.28 8.58 1l6pA1 THR 95 HA -0.03 0.17 1.04 -0.75 4.39 4.82 1l6pA1 THR 95 HB -0.03 -0.00 -0.01 -0.04 4.32 4.23 1l6pA1 THR 95 HG23 0.00 0.04 -0.23 -0.04 1.22 0.99 1l6pA1 LEU 96 H -0.07 0.59 0.28 -0.55 8.37 8.62 1l6pA1 LEU 96 HA -0.02 0.18 0.84 -0.75 4.35 4.59 1l6pA1 LEU 96 HB2 -0.04 -0.01 -0.16 -0.04 1.64 1.39 1l6pA1 LEU 96 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 1l6pA1 LEU 96 HG 0.02 0.03 -0.27 -0.04 1.64 1.37 1l6pA1 LEU 96 HD13 0.01 0.00 -0.29 -0.04 0.93 0.61 1l6pA1 LEU 96 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 1l6pA1 THR 97 H -0.02 0.78 0.25 -0.55 8.28 8.74 1l6pA1 THR 97 HA -0.03 0.20 0.93 -0.75 4.39 4.74 1l6pA1 THR 97 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 1l6pA1 THR 97 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 1l6pA1 VAL 98 H -0.03 0.81 0.36 -0.55 8.24 8.84 1l6pA1 VAL 98 HA 0.09 0.28 1.04 -0.75 4.13 4.79 1l6pA1 VAL 98 HB -0.14 -0.04 0.13 -0.04 2.12 2.03 1l6pA1 VAL 98 HG13 0.28 -0.00 -0.18 -0.04 0.97 1.03 1l6pA1 VAL 98 HG23 0.09 -0.00 -0.27 -0.04 0.95 0.73 1l6pA1 THR 99 H 0.10 0.76 0.43 -0.55 8.28 9.02 1l6pA1 THR 99 HA -0.07 0.40 1.19 -0.75 4.39 5.15 1l6pA1 THR 99 HB 0.01 -0.03 0.14 -0.04 4.32 4.40 1l6pA1 THR 99 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 1l6pA1 TYR 100 H -0.31 0.54 0.42 -0.55 8.29 8.39 1l6pA1 TYR 100 HA -0.09 0.25 0.51 -0.75 4.56 4.47 1l6pA1 TYR 100 HB2 -0.28 -0.06 -0.05 -0.04 3.06 2.63 1l6pA1 TYR 100 HB3 -0.10 0.08 -0.18 -0.04 2.98 2.74 1l6pA1 TYR 100 HD2 -0.03 -0.03 -0.44 -0.04 7.15 6.60 1l6pA1 TYR 100 HE2 -0.09 0.02 -0.17 -0.04 6.85 6.57 1l6pA1 GLN 101 H -0.03 0.24 0.13 -0.55 8.47 8.27 1l6pA1 GLN 101 HA -0.09 0.22 0.85 -0.75 4.36 4.58 1l6pA1 GLN 101 HB2 -0.00 0.02 -0.13 -0.04 2.15 2.00 1l6pA1 GLN 101 HB3 0.08 -0.09 0.03 -0.04 2.02 2.00 1l6pA1 GLN 101 HG2 0.07 -0.00 -0.25 -0.04 2.40 2.17 1l6pA1 GLN 101 HG3 0.06 0.15 -0.25 -0.04 2.39 2.31 1l6pA1 GLN 101 HE21 0.11 -0.10 -0.04 -0.04 6.97 6.89 1l6pA1 GLN 101 HE22 0.08 0.60 0.08 -0.04 7.69 8.41 1l6pA1 GLY 102 H -0.09 0.28 0.14 -0.55 8.43 8.22 1l6pA1 GLY 102 HA2 -0.41 0.10 1.07 -0.51 4.01 4.26 1l6pA1 GLY 102 HA3 -0.86 0.06 0.34 -0.51 4.01 3.03 1l6pA1 CYS 103 H -0.50 0.65 0.40 -0.55 8.50 8.51 1l6pA1 CYS 103 HA -0.16 0.05 1.03 -0.75 4.58 4.74 1l6pA1 CYS 103 HB2 -1.22 -0.03 -0.06 -0.04 2.97 1.62 1l6pA1 CYS 103 HB3 -0.42 0.16 0.11 -0.04 2.97 2.77 1l6pA1 ALA 104 H -0.67 0.76 0.41 -0.55 8.40 8.36 1l6pA1 ALA 104 HA -0.54 0.28 1.16 -0.75 4.34 4.49 1l6pA1 ALA 104 HB3 -0.98 -0.01 0.08 -0.04 1.41 0.46 1l6pA1 ASP 105 H -0.28 0.77 0.29 -0.55 8.40 8.63 1l6pA1 ASP 105 HA 0.13 0.06 0.44 -0.75 4.63 4.50 1l6pA1 ASP 105 HB2 -0.10 0.03 0.16 -0.04 2.71 2.77 1l6pA1 ASP 105 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1l6pA1 ALA 106 H -0.22 0.08 -0.25 -0.55 8.40 7.46 1l6pA1 ALA 106 HA 0.01 0.09 0.40 -0.75 4.34 4.08 1l6pA1 ALA 106 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1l6pA1 GLY 107 H -0.07 0.34 -0.41 -0.55 8.43 7.74 1l6pA1 GLY 107 HA2 0.13 -0.03 0.21 -0.51 4.01 3.81 1l6pA1 GLY 107 HA3 0.10 0.19 0.79 -0.51 4.01 4.58 1l6pA1 PHE 108 H -0.21 0.27 0.26 -0.55 8.34 8.11 1l6pA1 PHE 108 HA 0.23 0.14 0.47 -0.75 4.62 4.71 1l6pA1 PHE 108 HB2 -0.09 0.06 0.08 -0.04 3.15 3.16 1l6pA1 PHE 108 HB3 -0.04 0.14 -0.10 -0.04 3.06 3.02 1l6pA1 PHE 108 HD2 -0.21 0.09 -0.45 -0.04 7.28 6.66 1l6pA1 PHE 108 HE2 -0.64 -0.03 -0.29 -0.04 7.38 6.37 1l6pA1 PHE 108 HZ 0.31 0.22 -0.15 -0.04 7.32 7.67 1l6pA1 CYS 109 H 0.21 0.24 0.17 -0.55 8.50 8.57 1l6pA1 CYS 109 HA -0.20 0.05 1.15 -0.75 4.58 4.83 1l6pA1 CYS 109 HB2 -0.40 -0.03 0.05 -0.04 2.97 2.55 1l6pA1 CYS 109 HB3 -0.16 0.25 0.01 -0.04 2.97 3.04 1l6pA1 TYR 110 H 0.26 0.47 0.37 -0.55 8.29 8.84 1l6pA1 TYR 110 HA 0.26 0.09 0.76 -0.75 4.56 4.92 1l6pA1 TYR 110 HB2 0.23 0.01 0.15 -0.04 3.06 3.41 1l6pA1 TYR 110 HB3 0.21 0.09 0.13 -0.04 2.98 3.38 1l6pA1 TYR 110 HD2 0.39 0.03 -0.07 -0.04 7.15 7.45 1l6pA1 TYR 110 HE2 0.22 0.04 -0.12 -0.04 6.85 6.95 1l6pA1 PRO 111 HA 0.09 0.09 0.59 -0.51 4.44 4.70 1l6pA1 PRO 111 HB2 0.06 0.20 -0.01 -0.04 2.28 2.49 1l6pA1 PRO 111 HB3 0.07 -0.01 0.13 -0.04 2.02 2.17 1l6pA1 PRO 111 HG2 0.13 0.01 0.08 -0.04 2.03 2.21 1l6pA1 PRO 111 HG3 0.12 0.02 0.10 -0.04 2.03 2.22 1l6pA1 PRO 111 HD2 0.35 0.03 0.22 -0.04 3.68 4.24 1l6pA1 PRO 111 HD3 0.26 0.13 0.24 -0.04 3.65 4.23 1l6pA1 PRO 112 HA -0.07 0.16 0.59 -0.51 4.44 4.61 1l6pA1 PRO 112 HB2 -0.04 -0.01 -0.04 -0.04 2.28 2.14 1l6pA1 PRO 112 HB3 -0.04 0.05 0.02 -0.04 2.02 2.01 1l6pA1 PRO 112 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1l6pA1 PRO 112 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1l6pA1 PRO 112 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 1l6pA1 PRO 112 HD3 0.05 0.12 0.22 -0.04 3.65 4.00 1l6pA1 GLU 113 H -0.35 0.71 0.47 -0.55 8.60 8.89 1l6pA1 GLU 113 HA -0.16 0.12 0.86 -0.75 4.29 4.35 1l6pA1 GLU 113 HB2 -1.12 -0.03 0.06 -0.04 2.09 0.96 1l6pA1 GLU 113 HB3 -0.32 -0.01 0.00 -0.04 1.99 1.62 1l6pA1 GLU 113 HG2 -0.07 -0.00 -0.07 -0.04 2.34 2.16 1l6pA1 GLU 113 HG3 -0.14 0.17 -0.04 -0.04 2.34 2.28 1l6pA1 THR 114 H -0.14 0.20 0.19 -0.55 8.28 7.99 1l6pA1 THR 114 HA -0.14 0.37 1.13 -0.75 4.39 5.00 1l6pA1 THR 114 HB -0.06 -0.04 0.06 -0.04 4.32 4.23 1l6pA1 THR 114 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 1l6pA1 LYS 115 H -0.09 0.83 0.37 -0.55 8.42 8.98 1l6pA1 LYS 115 HA -0.04 0.14 0.92 -0.75 4.32 4.58 1l6pA1 LYS 115 HB2 -0.43 0.00 0.05 -0.04 1.87 1.45 1l6pA1 LYS 115 HB3 -0.07 0.02 -0.05 -0.04 1.79 1.65 1l6pA1 LYS 115 HG2 -0.06 -0.03 -0.27 -0.04 1.46 1.05 1l6pA1 LYS 115 HG3 -0.57 -0.01 -0.09 -0.04 1.46 0.75 1l6pA1 LYS 115 HD2 0.10 0.01 0.01 -0.04 1.69 1.77 1l6pA1 LYS 115 HD3 0.01 0.10 0.01 -0.04 1.68 1.76 1l6pA1 LYS 115 HE2 0.14 -0.02 -0.10 -0.04 2.99 2.97 1l6pA1 LYS 115 HE3 0.20 0.01 -0.01 -0.04 2.99 3.14 1l6pA1 THR 116 H -0.01 0.20 0.13 -0.55 8.28 8.06 1l6pA1 THR 116 HA -0.04 0.26 1.04 -0.75 4.39 4.90 1l6pA1 THR 116 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1l6pA1 THR 116 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.93 1l6pA1 VAL 117 H -0.10 0.80 0.28 -0.55 8.24 8.67 1l6pA1 VAL 117 HA -0.43 0.18 0.71 -0.75 4.13 3.83 1l6pA1 VAL 117 HB -0.22 -0.08 0.10 -0.04 2.12 1.88 1l6pA1 VAL 117 HG13 -1.00 0.00 -0.29 -0.04 0.97 -0.37 1l6pA1 VAL 117 HG23 -0.18 0.01 -0.16 -0.04 0.95 0.59 1l6pA1 PRO 118 HA -0.04 0.16 0.64 -0.51 4.44 4.69 1l6pA1 PRO 118 HB2 0.02 0.01 -0.04 -0.04 2.28 2.23 1l6pA1 PRO 118 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1l6pA1 PRO 118 HG2 0.14 -0.01 0.12 -0.04 2.03 2.24 1l6pA1 PRO 118 HG3 0.09 0.03 0.09 -0.04 2.03 2.20 1l6pA1 PRO 118 HD2 -0.35 0.04 0.22 -0.04 3.68 3.55 1l6pA1 PRO 118 HD3 -0.04 0.28 0.23 -0.04 3.65 4.08 1l6pA1 LEU 119 H -0.04 0.62 0.20 -0.55 8.37 8.61 1l6pA1 LEU 119 HA -0.04 0.08 0.68 -0.75 4.35 4.32 1l6pA1 LEU 119 HB2 -0.02 0.01 -0.21 -0.04 1.64 1.38 1l6pA1 LEU 119 HB3 -0.02 0.09 -0.18 -0.04 1.64 1.49 1l6pA1 LEU 119 HG -0.06 -0.02 -0.32 -0.04 1.64 1.19 1l6pA1 LEU 119 HD13 -0.02 -0.00 -0.31 -0.04 0.93 0.56 1l6pA1 LEU 119 HD23 -0.06 0.01 -0.24 -0.04 0.89 0.56 1l6pA1 SER 120 H 0.01 0.10 0.07 -0.55 8.46 8.09 1l6pA1 SER 120 HA 0.00 0.04 0.58 -0.75 4.49 4.36 1l6pA1 SER 120 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 1l6pA1 SER 120 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1l6pA1 GLU 121 H -0.01 0.02 0.11 -0.55 8.60 8.17 1l6pA1 GLU 121 HA -0.02 0.19 0.12 -0.75 4.29 3.82 1l6pA1 GLU 121 HB2 -0.01 -0.08 0.03 -0.04 2.09 1.98 1l6pA1 GLU 121 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1l6pA1 GLU 121 HG2 -0.02 -0.01 -0.21 -0.04 2.34 2.05 1l6pA1 GLU 121 HG3 -0.02 0.11 -0.07 -0.04 2.34 2.32 1l6pA1 VAL 122 H -0.04 0.54 0.25 -0.55 8.24 8.44 1l6pA1 VAL 122 HA -0.12 0.09 0.73 -0.75 4.13 4.08 1l6pA1 VAL 122 HB -0.12 -0.17 -0.11 -0.04 2.12 1.69 1l6pA1 VAL 122 HG13 -0.52 0.05 -0.31 -0.04 0.97 0.15 1l6pA1 VAL 122 HG23 -0.16 0.07 -0.32 -0.04 0.95 0.50 1l6pA1 VAL 123 H -0.05 0.13 0.08 -0.55 8.24 7.85 1l6pA1 VAL 123 HA -0.00 0.05 0.71 -0.75 4.13 4.14 1l6pA1 VAL 123 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1l6pA1 VAL 123 HG13 0.02 0.05 -0.05 -0.04 0.97 0.95 1l6pA1 VAL 123 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.90 1l6pA1 ALA 124 H 0.03 0.03 0.10 -0.55 8.40 8.01 1l6pA1 ALA 124 HA 0.10 0.45 0.29 -0.75 4.34 4.43 1l6pA1 ALA 124 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47