============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 33 0.840 26.475 -8.005 11.149 -99.200 -91.000 TRP 36 1.040 26.508 -21.556 8.496 -99.200 -91.000 TRP6 36 1.020 24.964 -22.607 7.047 -99.200 -91.000 TYR 37 0.840 22.245 -20.752 15.442 -99.200 -91.000 TYR 50 0.840 30.767 -15.372 16.563 -99.200 -91.000 TYR 51 0.840 30.841 -10.340 10.573 -99.200 -91.000 HIS 56 0.900 29.769 -20.739 20.871 -99.200 -91.000 PHE 63 1.000 31.039 -28.809 12.640 -99.200 -91.000 TYR 72 0.840 26.203 -14.859 3.658 -99.200 -91.000 TYR 87 0.840 25.092 -29.803 10.503 -99.200 -91.000 PHE 88 1.000 17.229 -26.063 11.468 -99.200 -91.000 TRP 97 1.040 17.670 -11.319 15.857 -99.200 -91.000 TRP6 97 1.020 18.770 -9.510 14.784 -99.200 -91.000 PHE 99 1.000 16.684 -19.060 13.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xiwG1 MET 1 HA -0.01 -0.04 0.18 -0.75 4.52 3.89 1xiwG1 MET 1 HB2 -0.04 -0.00 0.11 -0.04 2.15 2.17 1xiwG1 MET 1 HB3 -0.03 0.00 0.21 -0.04 2.03 2.17 1xiwG1 MET 1 HG2 -0.02 -0.03 0.02 -0.04 2.63 2.56 1xiwG1 MET 1 HG3 -0.02 0.00 -0.04 -0.04 2.56 2.46 1xiwG1 MET 1 HE3 -0.05 0.00 0.13 -0.04 2.10 2.14 1xiwG1 ASP 2 H -0.01 0.10 0.08 -0.55 8.40 8.02 1xiwG1 ASP 2 HA 0.01 0.26 0.93 -0.75 4.63 5.07 1xiwG1 ASP 2 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.62 1xiwG1 ASP 2 HB3 -0.00 -0.00 0.00 -0.04 2.70 2.66 1xiwG1 ILE 3 H 0.01 0.16 -0.01 -0.55 8.25 7.87 1xiwG1 ILE 3 HA 0.03 0.03 0.57 -0.75 4.18 4.05 1xiwG1 ILE 3 HB 0.03 0.09 0.11 -0.04 1.89 2.08 1xiwG1 ILE 3 HG12 0.03 -0.02 -0.11 -0.04 1.49 1.36 1xiwG1 ILE 3 HG13 0.02 0.04 -0.01 -0.04 1.21 1.22 1xiwG1 ILE 3 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.75 1xiwG1 ILE 3 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.81 1xiwG1 GLN 4 H 0.03 0.15 0.26 -0.55 8.47 8.36 1xiwG1 GLN 4 HA 0.04 0.19 0.70 -0.75 4.36 4.53 1xiwG1 GLN 4 HB2 0.03 -0.10 0.15 -0.04 2.15 2.19 1xiwG1 GLN 4 HB3 0.04 0.05 -0.02 -0.04 2.02 2.04 1xiwG1 GLN 4 HG2 0.02 0.17 0.04 -0.04 2.40 2.60 1xiwG1 GLN 4 HG3 0.03 -0.05 0.02 -0.04 2.39 2.35 1xiwG1 GLN 4 HE21 0.02 0.08 -0.11 -0.04 6.97 6.92 1xiwG1 GLN 4 HE22 0.02 0.06 -0.10 -0.04 7.69 7.62 1xiwG1 MET 5 H 0.05 0.29 0.14 -0.55 8.47 8.40 1xiwG1 MET 5 HA 0.03 0.28 0.98 -0.75 4.52 5.05 1xiwG1 MET 5 HB2 0.06 0.08 -0.49 -0.04 2.15 1.76 1xiwG1 MET 5 HB3 0.00 -0.08 -0.15 -0.04 2.03 1.77 1xiwG1 MET 5 HG2 0.01 0.11 -0.30 -0.04 2.63 2.41 1xiwG1 MET 5 HG3 -0.05 0.02 -0.25 -0.04 2.56 2.24 1xiwG1 MET 5 HE3 -0.10 0.01 -0.29 -0.04 2.10 1.68 1xiwG1 THR 6 H 0.05 0.66 0.36 -0.55 8.28 8.81 1xiwG1 THR 6 HA 0.07 0.11 0.96 -0.75 4.39 4.78 1xiwG1 THR 6 HB 0.05 0.04 -0.03 -0.04 4.32 4.34 1xiwG1 THR 6 HG23 0.05 0.02 -0.31 -0.04 1.22 0.94 1xiwG1 GLN 7 H 0.08 0.18 0.17 -0.55 8.47 8.35 1xiwG1 GLN 7 HA 0.12 0.18 1.03 -0.75 4.36 4.94 1xiwG1 GLN 7 HB2 0.10 -0.08 0.16 -0.04 2.15 2.29 1xiwG1 GLN 7 HB3 0.12 0.20 0.00 -0.04 2.02 2.30 1xiwG1 GLN 7 HG2 0.22 0.27 0.11 -0.04 2.40 2.96 1xiwG1 GLN 7 HG3 0.11 -0.18 -0.11 -0.04 2.39 2.18 1xiwG1 GLN 7 HE21 0.27 0.45 0.03 -0.04 6.97 7.68 1xiwG1 GLN 7 HE22 0.29 0.06 -0.09 -0.04 7.69 7.91 1xiwG1 THR 8 H 0.09 0.14 0.02 -0.55 8.28 7.98 1xiwG1 THR 8 HA 0.05 0.04 0.32 -0.75 4.39 4.05 1xiwG1 THR 8 HB 0.06 -0.08 0.15 -0.04 4.32 4.41 1xiwG1 THR 8 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 1xiwG1 THR 9 H 0.06 0.02 -0.02 -0.55 8.28 7.79 1xiwG1 THR 9 HA 0.03 0.09 0.73 -0.75 4.39 4.48 1xiwG1 THR 9 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 1xiwG1 THR 9 HG23 0.02 -0.04 -0.03 -0.04 1.22 1.13 1xiwG1 SER 10 H 0.02 0.06 0.27 -0.55 8.46 8.27 1xiwG1 SER 10 HA 0.02 0.34 0.86 -0.75 4.49 4.96 1xiwG1 SER 10 HB2 0.02 -0.07 0.19 -0.04 3.95 4.05 1xiwG1 SER 10 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 1xiwG1 SER 11 H 0.02 0.09 0.22 -0.55 8.46 8.25 1xiwG1 SER 11 HA 0.02 0.30 1.00 -0.75 4.49 5.05 1xiwG1 SER 11 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 1xiwG1 SER 11 HB3 0.01 0.00 -0.08 -0.04 3.93 3.83 1xiwG1 LEU 12 H 0.02 0.50 0.32 -0.55 8.37 8.66 1xiwG1 LEU 12 HA 0.00 0.07 0.83 -0.75 4.35 4.50 1xiwG1 LEU 12 HB2 0.01 0.01 -0.39 -0.04 1.64 1.22 1xiwG1 LEU 12 HB3 0.01 -0.06 0.03 -0.04 1.64 1.57 1xiwG1 LEU 12 HG -0.03 -0.04 -0.12 -0.04 1.64 1.41 1xiwG1 LEU 12 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1xiwG1 LEU 12 HD23 -0.01 -0.01 0.08 -0.04 0.89 0.91 1xiwG1 SER 13 H -0.00 0.20 0.19 -0.55 8.46 8.31 1xiwG1 SER 13 HA 0.01 0.29 1.15 -0.75 4.49 5.18 1xiwG1 SER 13 HB2 0.01 -0.04 -0.03 -0.04 3.95 3.84 1xiwG1 SER 13 HB3 0.00 -0.03 0.10 -0.04 3.93 3.97 1xiwG1 ALA 14 H -0.00 0.64 0.34 -0.55 8.40 8.83 1xiwG1 ALA 14 HA -0.01 0.10 0.63 -0.75 4.34 4.30 1xiwG1 ALA 14 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.25 1xiwG1 SER 15 H -0.02 0.18 0.18 -0.55 8.46 8.26 1xiwG1 SER 15 HA -0.01 0.25 0.86 -0.75 4.49 4.84 1xiwG1 SER 15 HB2 -0.02 0.03 0.04 -0.04 3.95 3.97 1xiwG1 SER 15 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 1xiwG1 LEU 16 H -0.01 0.11 0.10 -0.55 8.37 8.03 1xiwG1 LEU 16 HA -0.02 0.11 0.21 -0.75 4.35 3.90 1xiwG1 LEU 16 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1xiwG1 LEU 16 HB3 -0.02 0.07 0.10 -0.04 1.64 1.75 1xiwG1 LEU 16 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 1xiwG1 LEU 16 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1xiwG1 LEU 16 HD23 -0.00 0.01 0.05 -0.04 0.89 0.90 1xiwG1 GLY 17 H -0.03 0.55 0.09 -0.55 8.43 8.49 1xiwG1 GLY 17 HA2 -0.04 -0.03 0.37 -0.51 4.01 3.80 1xiwG1 GLY 17 HA3 -0.03 0.04 0.34 -0.51 4.01 3.84 1xiwG1 ASP 18 H -0.04 0.35 -0.90 -0.55 8.40 7.26 1xiwG1 ASP 18 HA -0.04 0.08 0.50 -0.75 4.63 4.40 1xiwG1 ASP 18 HB2 -0.04 0.26 0.11 -0.04 2.71 3.00 1xiwG1 ASP 18 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.59 1xiwG1 ARG 19 H -0.06 0.22 0.17 -0.55 8.46 8.24 1xiwG1 ARG 19 HA -0.10 0.32 1.05 -0.75 4.34 4.85 1xiwG1 ARG 19 HB2 -0.07 -0.04 0.02 -0.04 1.90 1.76 1xiwG1 ARG 19 HB3 -0.06 -0.04 0.15 -0.04 1.80 1.81 1xiwG1 ARG 19 HG2 -0.07 -0.05 -0.23 -0.04 1.67 1.28 1xiwG1 ARG 19 HG3 -0.10 0.16 -0.19 -0.04 1.67 1.50 1xiwG1 ARG 19 HD2 -0.08 0.01 -0.13 -0.04 3.22 2.98 1xiwG1 ARG 19 HD3 -0.08 -0.04 -0.06 -0.04 3.22 3.00 1xiwG1 VAL 20 H -0.13 0.66 0.28 -0.55 8.24 8.50 1xiwG1 VAL 20 HA -0.08 0.20 1.02 -0.75 4.13 4.52 1xiwG1 VAL 20 HB -0.10 0.01 -0.04 -0.04 2.12 1.96 1xiwG1 VAL 20 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.64 1xiwG1 VAL 20 HG23 -0.15 0.00 -0.10 -0.04 0.95 0.66 1xiwG1 THR 21 H -0.08 0.24 0.16 -0.55 8.28 8.04 1xiwG1 THR 21 HA -0.17 0.34 1.10 -0.75 4.39 4.90 1xiwG1 THR 21 HB -0.06 -0.04 0.05 -0.04 4.32 4.22 1xiwG1 THR 21 HG23 -0.07 -0.01 -0.28 -0.04 1.22 0.82 1xiwG1 ILE 22 H -0.26 0.90 0.35 -0.55 8.25 8.70 1xiwG1 ILE 22 HA -0.04 0.09 0.89 -0.75 4.18 4.37 1xiwG1 ILE 22 HB -0.42 -0.03 0.12 -0.04 1.89 1.52 1xiwG1 ILE 22 HG12 -0.07 0.03 -0.15 -0.04 1.49 1.25 1xiwG1 ILE 22 HG13 -0.22 -0.06 -0.25 -0.04 1.21 0.63 1xiwG1 ILE 22 HG23 0.17 0.01 -0.14 -0.04 0.93 0.93 1xiwG1 ILE 22 HD13 -0.21 0.01 -0.10 -0.04 0.88 0.54 1xiwG1 SER 23 H 0.08 0.10 0.21 -0.55 8.46 8.30 1xiwG1 SER 23 HA 0.19 0.28 0.92 -0.75 4.49 5.13 1xiwG1 SER 23 HB2 0.06 0.04 0.05 -0.04 3.95 4.06 1xiwG1 SER 23 HB3 0.08 -0.10 0.17 -0.04 3.93 4.04 1xiwG1 CYS 24 H 0.25 0.58 0.41 -0.55 8.50 9.20 1xiwG1 CYS 24 HA 0.16 0.16 0.90 -0.75 4.58 5.04 1xiwG1 CYS 24 HB2 0.20 0.03 -0.21 -0.04 2.97 2.95 1xiwG1 CYS 24 HB3 0.27 0.01 -0.07 -0.04 2.97 3.13 1xiwG1 ARG 25 H 0.09 0.63 0.40 -0.55 8.46 9.03 1xiwG1 ARG 25 HA 0.13 0.38 1.26 -0.75 4.34 5.36 1xiwG1 ARG 25 HB2 0.07 -0.09 -0.04 -0.04 1.90 1.80 1xiwG1 ARG 25 HB3 0.06 -0.04 0.10 -0.04 1.80 1.89 1xiwG1 ARG 25 HG2 0.06 0.14 -0.10 -0.04 1.67 1.72 1xiwG1 ARG 25 HG3 0.06 0.10 0.13 -0.04 1.67 1.91 1xiwG1 ARG 25 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 1xiwG1 ARG 25 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 1xiwG1 ALA 26 H 0.12 0.62 0.39 -0.55 8.40 8.98 1xiwG1 ALA 26 HA 0.04 0.27 0.97 -0.75 4.34 4.86 1xiwG1 ALA 26 HB3 0.06 -0.03 0.08 -0.04 1.41 1.48 1xiwG1 SER 27 H 0.04 0.35 0.25 -0.55 8.46 8.56 1xiwG1 SER 27 HA 0.04 0.10 0.55 -0.75 4.49 4.42 1xiwG1 SER 27 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 1xiwG1 SER 27 HB3 0.03 0.07 0.19 -0.04 3.93 4.18 1xiwG1 GLN 28 H 0.05 0.15 -0.20 -0.55 8.47 7.92 1xiwG1 GLN 28 HA 0.04 0.16 0.67 -0.75 4.36 4.47 1xiwG1 GLN 28 HB2 0.04 -0.05 -0.11 -0.04 2.15 1.99 1xiwG1 GLN 28 HB3 0.04 0.03 -0.01 -0.04 2.02 2.04 1xiwG1 GLN 28 HG2 0.03 0.05 -0.01 -0.04 2.40 2.42 1xiwG1 GLN 28 HG3 0.03 -0.02 -0.39 -0.04 2.39 1.97 1xiwG1 GLN 28 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.78 1xiwG1 GLN 28 HE22 0.02 0.09 -0.22 -0.04 7.69 7.53 1xiwG1 ASP 29 H 0.05 0.15 0.07 -0.55 8.40 8.11 1xiwG1 ASP 29 HA 0.08 0.06 0.21 -0.75 4.63 4.23 1xiwG1 ASP 29 HB2 0.04 0.04 0.12 -0.04 2.71 2.87 1xiwG1 ASP 29 HB3 0.06 0.05 0.12 -0.04 2.70 2.89 1xiwG1 ILE 30 H 0.15 0.45 0.22 -0.55 8.25 8.53 1xiwG1 ILE 30 HA 0.10 0.27 0.89 -0.75 4.18 4.68 1xiwG1 ILE 30 HB 0.02 -0.04 0.13 -0.04 1.89 1.95 1xiwG1 ILE 30 HG12 0.15 0.20 0.08 -0.04 1.49 1.87 1xiwG1 ILE 30 HG13 -0.08 -0.20 -0.25 -0.04 1.21 0.63 1xiwG1 ILE 30 HG23 0.03 0.08 -0.12 -0.04 0.93 0.88 1xiwG1 ILE 30 HD13 -0.41 0.02 -0.18 -0.04 0.88 0.27 1xiwG1 ARG 31 H 0.12 0.06 -0.13 -0.55 8.46 7.96 1xiwG1 ARG 31 HA 0.07 -0.03 0.33 -0.75 4.34 3.96 1xiwG1 ARG 31 HB2 0.30 0.12 -0.13 -0.04 1.90 2.15 1xiwG1 ARG 31 HB3 0.14 0.04 0.15 -0.04 1.80 2.08 1xiwG1 ARG 31 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.69 1xiwG1 ARG 31 HG3 0.12 0.00 -0.25 -0.04 1.67 1.50 1xiwG1 ARG 31 HD2 0.13 0.01 -0.01 -0.04 3.22 3.30 1xiwG1 ARG 31 HD3 0.10 0.01 -0.04 -0.04 3.22 3.25 1xiwG1 ASN 32 H 0.14 0.02 -0.32 -0.55 8.53 7.83 1xiwG1 ASN 32 HA -0.02 -0.00 0.11 -0.75 4.76 4.10 1xiwG1 ASN 32 HB2 -0.53 0.25 -0.22 -0.04 2.88 2.34 1xiwG1 ASN 32 HB3 -0.97 0.02 0.05 -0.04 2.79 1.85 1xiwG1 ASN 32 HD21 -0.03 0.30 0.09 -0.04 7.03 7.34 1xiwG1 ASN 32 HD22 -0.02 -0.04 -0.10 -0.04 7.74 7.54 1xiwG1 TYR 33 H -0.01 0.58 -0.48 -0.55 8.29 7.83 1xiwG1 TYR 33 HA 0.05 0.06 0.61 -0.75 4.56 4.53 1xiwG1 TYR 33 HB2 -0.03 0.08 0.04 -0.04 3.06 3.10 1xiwG1 TYR 33 HB3 -0.09 -0.10 -0.12 -0.04 2.98 2.63 1xiwG1 TYR 33 HD2 0.10 -0.02 -0.01 -0.04 7.15 7.18 1xiwG1 TYR 33 HE2 0.04 -0.04 0.02 -0.04 6.85 6.83 1xiwG1 LEU 34 H -0.24 0.42 -0.11 -0.55 8.37 7.89 1xiwG1 LEU 34 HA -0.34 0.32 0.93 -0.75 4.35 4.51 1xiwG1 LEU 34 HB2 -0.94 -0.07 -0.37 -0.04 1.64 0.22 1xiwG1 LEU 34 HB3 -0.60 -0.01 -0.09 -0.04 1.64 0.90 1xiwG1 LEU 34 HG -0.97 -0.02 -0.24 -0.04 1.64 0.37 1xiwG1 LEU 34 HD13 -0.61 0.03 -0.37 -0.04 0.93 -0.07 1xiwG1 LEU 34 HD23 -0.48 0.04 -0.17 -0.04 0.89 0.24 1xiwG1 ASN 35 H -0.32 0.70 0.33 -0.55 8.53 8.70 1xiwG1 ASN 35 HA -0.15 0.23 0.99 -0.75 4.76 5.08 1xiwG1 ASN 35 HB2 -0.14 -0.00 -0.02 -0.04 2.88 2.67 1xiwG1 ASN 35 HB3 -0.26 0.12 0.12 -0.04 2.79 2.73 1xiwG1 ASN 35 HD21 -0.17 -0.01 -0.15 -0.04 7.03 6.66 1xiwG1 ASN 35 HD22 -0.14 0.05 -0.16 -0.04 7.74 7.45 1xiwG1 TRP 36 H -0.05 0.62 0.35 -0.55 7.97 8.35 1xiwG1 TRP 36 HA 0.02 0.35 1.15 -0.75 4.62 5.38 1xiwG1 TRP 36 HB2 -0.05 -0.10 0.08 -0.04 3.23 3.12 1xiwG1 TRP 36 HB3 0.06 0.05 -0.09 -0.04 3.23 3.21 1xiwG1 TRP 36 HD1 -0.02 0.04 -0.24 -0.04 7.22 6.96 1xiwG1 TRP 36 HE1 0.04 0.06 -0.26 -0.04 10.20 10.00 1xiwG1 TRP 36 HE3 0.17 0.08 -0.28 -0.04 7.59 7.51 1xiwG1 TRP 36 HZ2 0.08 -0.03 -0.40 -0.04 7.44 7.05 1xiwG1 TRP 36 HZ3 0.11 0.02 -0.33 -0.04 7.13 6.88 1xiwG1 TRP 36 HH2 0.07 0.04 -0.48 -0.04 7.19 6.78 1xiwG1 TYR 37 H 0.48 0.69 0.37 -0.55 8.29 9.28 1xiwG1 TYR 37 HA 0.15 0.18 1.07 -0.75 4.56 5.21 1xiwG1 TYR 37 HB2 0.25 -0.03 -0.02 -0.04 3.06 3.23 1xiwG1 TYR 37 HB3 0.12 0.04 -0.07 -0.04 2.98 3.03 1xiwG1 TYR 37 HD2 0.13 0.07 -0.32 -0.04 7.15 6.98 1xiwG1 TYR 37 HE2 -0.05 -0.01 -0.20 -0.04 6.85 6.55 1xiwG1 GLN 38 H 0.16 0.66 0.33 -0.55 8.47 9.07 1xiwG1 GLN 38 HA -0.24 0.21 0.92 -0.75 4.36 4.50 1xiwG1 GLN 38 HB2 -0.01 -0.02 -0.09 -0.04 2.15 1.99 1xiwG1 GLN 38 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1xiwG1 GLN 38 HG2 -0.18 0.00 -0.34 -0.04 2.40 1.85 1xiwG1 GLN 38 HG3 -0.49 0.03 -0.15 -0.04 2.39 1.73 1xiwG1 GLN 38 HE21 0.23 -0.01 -0.10 -0.04 6.97 7.04 1xiwG1 GLN 38 HE22 0.36 0.03 -0.13 -0.04 7.69 7.91 1xiwG1 GLN 39 H -0.10 0.73 0.29 -0.55 8.47 8.84 1xiwG1 GLN 39 HA 0.03 0.37 1.11 -0.75 4.36 5.12 1xiwG1 GLN 39 HB2 0.18 -0.06 -0.08 -0.04 2.15 2.15 1xiwG1 GLN 39 HB3 0.25 -0.03 0.16 -0.04 2.02 2.36 1xiwG1 GLN 39 HG2 0.06 0.06 -0.26 -0.04 2.40 2.22 1xiwG1 GLN 39 HG3 0.02 0.09 -0.28 -0.04 2.39 2.18 1xiwG1 GLN 39 HE21 -0.08 -0.05 -0.04 -0.04 6.97 6.76 1xiwG1 GLN 39 HE22 -0.04 0.24 -0.06 -0.04 7.69 7.79 1xiwG1 LYS 40 H 0.00 0.51 0.17 -0.55 8.42 8.55 1xiwG1 LYS 40 HA -0.01 0.22 0.63 -0.75 4.32 4.40 1xiwG1 LYS 40 HB2 0.01 -0.11 0.12 -0.04 1.87 1.84 1xiwG1 LYS 40 HB3 0.01 -0.03 0.15 -0.04 1.79 1.89 1xiwG1 LYS 40 HG2 0.01 0.02 -0.04 -0.04 1.46 1.40 1xiwG1 LYS 40 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1xiwG1 LYS 40 HD2 0.03 -0.03 0.09 -0.04 1.69 1.73 1xiwG1 LYS 40 HD3 0.01 0.09 0.01 -0.04 1.68 1.74 1xiwG1 LYS 40 HE2 0.07 0.46 0.07 -0.04 2.99 3.54 1xiwG1 LYS 40 HE3 0.04 -0.09 -0.07 -0.04 2.99 2.84 1xiwG1 PRO 41 HA 0.01 0.11 0.42 -0.51 4.44 4.48 1xiwG1 PRO 41 HB2 0.01 -0.01 0.04 -0.04 2.28 2.29 1xiwG1 PRO 41 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 1xiwG1 PRO 41 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1xiwG1 PRO 41 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1xiwG1 PRO 41 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1xiwG1 PRO 41 HD3 0.01 0.32 0.28 -0.04 3.65 4.22 1xiwG1 ASP 42 H 0.01 0.05 -0.36 -0.55 8.40 7.56 1xiwG1 ASP 42 HA 0.01 0.18 0.62 -0.75 4.63 4.68 1xiwG1 ASP 42 HB2 0.00 0.03 0.14 -0.04 2.71 2.85 1xiwG1 ASP 42 HB3 0.01 -0.00 0.05 -0.04 2.70 2.72 1xiwG1 GLY 43 H 0.01 0.59 -0.43 -0.55 8.43 8.05 1xiwG1 GLY 43 HA2 0.00 0.05 0.23 -0.51 4.01 3.79 1xiwG1 GLY 43 HA3 -0.01 0.12 0.53 -0.51 4.01 4.14 1xiwG1 THR 44 H 0.00 -0.04 -0.31 -0.55 8.28 7.39 1xiwG1 THR 44 HA -0.01 0.11 0.51 -0.75 4.39 4.25 1xiwG1 THR 44 HB 0.01 0.06 0.01 -0.04 4.32 4.36 1xiwG1 THR 44 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 1xiwG1 VAL 45 H -0.01 0.16 0.22 -0.55 8.24 8.07 1xiwG1 VAL 45 HA 0.03 0.40 1.18 -0.75 4.13 4.98 1xiwG1 VAL 45 HB -0.05 -0.05 0.07 -0.04 2.12 2.05 1xiwG1 VAL 45 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1xiwG1 VAL 45 HG23 -0.08 0.05 -0.16 -0.04 0.95 0.72 1xiwG1 LYS 46 H 0.10 0.60 0.34 -0.55 8.42 8.90 1xiwG1 LYS 46 HA 0.09 0.14 0.93 -0.75 4.32 4.73 1xiwG1 LYS 46 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 1xiwG1 LYS 46 HB3 0.08 0.12 -0.02 -0.04 1.79 1.93 1xiwG1 LYS 46 HG2 0.06 0.04 -0.07 -0.04 1.46 1.45 1xiwG1 LYS 46 HG3 0.04 -0.07 -0.45 -0.04 1.46 0.93 1xiwG1 LYS 46 HD2 0.03 -0.00 -0.09 -0.04 1.69 1.59 1xiwG1 LYS 46 HD3 0.05 0.05 -0.05 -0.04 1.68 1.68 1xiwG1 LYS 46 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 1xiwG1 LYS 46 HE3 0.03 -0.04 -0.11 -0.04 2.99 2.83 1xiwG1 LEU 47 H 0.09 0.14 0.13 -0.55 8.37 8.18 1xiwG1 LEU 47 HA -0.07 0.09 0.65 -0.75 4.35 4.26 1xiwG1 LEU 47 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 1xiwG1 LEU 47 HB3 -0.34 -0.00 0.09 -0.04 1.64 1.34 1xiwG1 LEU 47 HG -0.13 0.02 -0.47 -0.04 1.64 1.02 1xiwG1 LEU 47 HD13 -0.37 0.03 -0.10 -0.04 0.93 0.45 1xiwG1 LEU 47 HD23 -0.54 -0.01 -0.12 -0.04 0.89 0.18 1xiwG1 LEU 48 H -0.12 0.65 0.40 -0.55 8.37 8.75 1xiwG1 LEU 48 HA -0.04 0.18 0.87 -0.75 4.35 4.61 1xiwG1 LEU 48 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 1xiwG1 LEU 48 HB3 -0.20 -0.01 -0.10 -0.04 1.64 1.30 1xiwG1 LEU 48 HG -0.03 -0.01 -0.21 -0.04 1.64 1.35 1xiwG1 LEU 48 HD13 0.10 -0.01 -0.27 -0.04 0.93 0.71 1xiwG1 LEU 48 HD23 -0.66 0.02 -0.11 -0.04 0.89 0.09 1xiwG1 ILE 49 H 0.04 0.29 0.29 -0.55 8.25 8.32 1xiwG1 ILE 49 HA 0.14 0.33 0.87 -0.75 4.18 4.77 1xiwG1 ILE 49 HB 0.29 -0.11 -0.10 -0.04 1.89 1.93 1xiwG1 ILE 49 HG12 0.08 0.11 -0.38 -0.04 1.49 1.26 1xiwG1 ILE 49 HG13 0.06 -0.13 -0.73 -0.04 1.21 0.38 1xiwG1 ILE 49 HG23 0.12 0.03 -0.56 -0.04 0.93 0.48 1xiwG1 ILE 49 HD13 0.04 0.01 -0.44 -0.04 0.88 0.45 1xiwG1 TYR 50 H -0.04 0.75 0.20 -0.55 8.29 8.66 1xiwG1 TYR 50 HA -0.06 0.11 0.82 -0.75 4.56 4.68 1xiwG1 TYR 50 HB2 -0.02 -0.05 0.04 -0.04 3.06 2.99 1xiwG1 TYR 50 HB3 -0.08 0.01 -0.14 -0.04 2.98 2.73 1xiwG1 TYR 50 HD2 0.03 -0.02 -0.18 -0.04 7.15 6.94 1xiwG1 TYR 50 HE2 0.04 0.04 -0.21 -0.04 6.85 6.69 1xiwG1 TYR 51 H 0.13 0.09 0.02 -0.55 8.29 7.98 1xiwG1 TYR 51 HA -0.13 0.11 0.54 -0.75 4.56 4.33 1xiwG1 TYR 51 HB2 -0.04 -0.05 -0.05 -0.04 3.06 2.88 1xiwG1 TYR 51 HB3 -0.26 0.04 0.23 -0.04 2.98 2.96 1xiwG1 TYR 51 HD2 -0.30 -0.06 0.07 -0.04 7.15 6.82 1xiwG1 TYR 51 HE2 -0.79 0.02 -0.01 -0.04 6.85 6.03 1xiwG1 THR 52 H -0.12 0.57 0.03 -0.55 8.28 8.20 1xiwG1 THR 52 HA 0.04 0.01 0.24 -0.75 4.39 3.92 1xiwG1 THR 52 HB -0.18 0.14 0.01 -0.04 4.32 4.25 1xiwG1 THR 52 HG23 0.16 0.06 -0.36 -0.04 1.22 1.04 1xiwG1 SER 53 H -0.07 0.65 0.14 -0.55 8.46 8.63 1xiwG1 SER 53 HA 0.03 0.12 0.94 -0.75 4.49 4.83 1xiwG1 SER 53 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.90 1xiwG1 SER 53 HB3 -0.00 -0.03 0.23 -0.04 3.93 4.08 1xiwG1 ARG 54 H -0.18 0.48 0.11 -0.55 8.46 8.32 1xiwG1 ARG 54 HA -0.11 0.08 0.69 -0.75 4.34 4.25 1xiwG1 ARG 54 HB2 -1.21 -0.01 0.13 -0.04 1.90 0.77 1xiwG1 ARG 54 HB3 -0.44 0.02 -0.01 -0.04 1.80 1.34 1xiwG1 ARG 54 HG2 -0.12 -0.02 0.04 -0.04 1.67 1.53 1xiwG1 ARG 54 HG3 -0.15 0.11 0.16 -0.04 1.67 1.74 1xiwG1 ARG 54 HD2 -0.66 -0.04 -0.04 -0.04 3.22 2.44 1xiwG1 ARG 54 HD3 -0.12 -0.01 0.00 -0.04 3.22 3.05 1xiwG1 LEU 55 H 0.00 0.13 0.22 -0.55 8.37 8.17 1xiwG1 LEU 55 HA 0.10 0.16 0.65 -0.75 4.35 4.50 1xiwG1 LEU 55 HB2 0.05 -0.10 0.15 -0.04 1.64 1.70 1xiwG1 LEU 55 HB3 0.08 0.11 -0.03 -0.04 1.64 1.76 1xiwG1 LEU 55 HG 0.09 0.03 -0.06 -0.04 1.64 1.66 1xiwG1 LEU 55 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1xiwG1 LEU 55 HD23 0.08 0.05 -0.10 -0.04 0.89 0.88 1xiwG1 HIS 56 H 0.24 0.57 0.22 -0.55 8.41 8.90 1xiwG1 HIS 56 HA 0.21 -0.02 0.45 -0.75 4.63 4.52 1xiwG1 HIS 56 HB2 0.12 -0.10 -0.18 -0.04 3.26 3.06 1xiwG1 HIS 56 HB3 0.05 0.18 -0.10 -0.04 3.20 3.28 1xiwG1 HIS 56 HD2 0.01 0.21 -0.02 -0.04 6.97 7.13 1xiwG1 HIS 56 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 1xiwG1 SER 57 H -0.20 0.06 0.12 -0.55 8.46 7.90 1xiwG1 SER 57 HA -0.09 0.02 0.38 -0.75 4.49 4.05 1xiwG1 SER 57 HB2 -0.34 -0.00 0.09 -0.04 3.95 3.65 1xiwG1 SER 57 HB3 -0.12 0.01 0.03 -0.04 3.93 3.81 1xiwG1 GLY 58 H -0.06 0.10 0.16 -0.55 8.43 8.09 1xiwG1 GLY 58 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.75 1xiwG1 GLY 58 HA3 -0.07 0.10 0.52 -0.51 4.01 4.05 1xiwG1 VAL 59 H -0.02 0.43 -0.23 -0.55 8.24 7.87 1xiwG1 VAL 59 HA 0.04 0.10 0.64 -0.75 4.13 4.16 1xiwG1 VAL 59 HB 0.06 0.02 0.12 -0.04 2.12 2.28 1xiwG1 VAL 59 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.93 1xiwG1 VAL 59 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1xiwG1 PRO 60 HA 0.08 0.08 0.61 -0.51 4.44 4.71 1xiwG1 PRO 60 HB2 0.08 -0.10 0.06 -0.04 2.28 2.28 1xiwG1 PRO 60 HB3 0.09 0.07 0.11 -0.04 2.02 2.24 1xiwG1 PRO 60 HG2 0.52 -0.03 0.08 -0.04 2.03 2.55 1xiwG1 PRO 60 HG3 0.26 0.05 0.06 -0.04 2.03 2.36 1xiwG1 PRO 60 HD2 0.20 0.10 0.25 -0.04 3.68 4.18 1xiwG1 PRO 60 HD3 0.13 0.24 0.21 -0.04 3.65 4.20 1xiwG1 SER 61 H 0.04 0.12 0.16 -0.55 8.46 8.25 1xiwG1 SER 61 HA 0.05 0.21 0.39 -0.75 4.49 4.39 1xiwG1 SER 61 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 1xiwG1 SER 61 HB3 0.02 -0.00 0.14 -0.04 3.93 4.05 1xiwG1 LYS 62 H -0.02 -0.02 -0.59 -0.55 8.42 7.24 1xiwG1 LYS 62 HA -0.14 0.03 0.39 -0.75 4.32 3.85 1xiwG1 LYS 62 HB2 -0.34 0.15 0.05 -0.04 1.87 1.69 1xiwG1 LYS 62 HB3 -0.16 -0.04 -0.01 -0.04 1.79 1.54 1xiwG1 LYS 62 HG2 -0.11 -0.10 -0.05 -0.04 1.46 1.17 1xiwG1 LYS 62 HG3 -0.77 0.09 -0.15 -0.04 1.46 0.59 1xiwG1 LYS 62 HD2 -0.28 -0.04 -0.08 -0.04 1.69 1.25 1xiwG1 LYS 62 HD3 -0.66 0.01 -0.12 -0.04 1.68 0.87 1xiwG1 LYS 62 HE2 -0.16 0.07 -0.05 -0.04 2.99 2.81 1xiwG1 LYS 62 HE3 -0.07 -0.09 -0.04 -0.04 2.99 2.76 1xiwG1 PHE 63 H 0.11 0.40 -0.33 -0.55 8.34 7.97 1xiwG1 PHE 63 HA -0.10 0.21 0.84 -0.75 4.62 4.82 1xiwG1 PHE 63 HB2 -0.00 0.12 0.04 -0.04 3.15 3.27 1xiwG1 PHE 63 HB3 -0.05 -0.04 -0.10 -0.04 3.06 2.83 1xiwG1 PHE 63 HD2 -0.06 0.09 -0.04 -0.04 7.28 7.23 1xiwG1 PHE 63 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 1xiwG1 PHE 63 HZ 0.13 -0.00 -0.10 -0.04 7.32 7.30 1xiwG1 SER 64 H -0.03 0.47 0.35 -0.55 8.46 8.70 1xiwG1 SER 64 HA 0.02 0.14 0.68 -0.75 4.49 4.57 1xiwG1 SER 64 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.97 1xiwG1 SER 64 HB3 -0.03 0.11 -0.20 -0.04 3.93 3.78 1xiwG1 GLY 65 H 0.00 0.26 0.28 -0.55 8.43 8.43 1xiwG1 GLY 65 HA2 -0.05 0.25 1.22 -0.51 4.01 4.91 1xiwG1 GLY 65 HA3 0.07 0.16 0.43 -0.51 4.01 4.17 1xiwG1 SER 66 H 0.12 0.55 0.43 -0.55 8.46 9.01 1xiwG1 SER 66 HA 0.04 0.15 0.67 -0.75 4.49 4.60 1xiwG1 SER 66 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.93 1xiwG1 SER 66 HB3 -0.00 0.09 -0.15 -0.04 3.93 3.82 1xiwG1 GLY 67 H -0.04 0.15 0.18 -0.55 8.43 8.17 1xiwG1 GLY 67 HA2 -0.20 0.04 0.45 -0.51 4.01 3.79 1xiwG1 GLY 67 HA3 -0.26 0.15 1.12 -0.51 4.01 4.51 1xiwG1 SER 68 H -0.67 0.67 0.34 -0.55 8.46 8.25 1xiwG1 SER 68 HA -0.20 0.04 0.49 -0.75 4.49 4.07 1xiwG1 SER 68 HB2 -0.12 0.17 -0.16 -0.04 3.95 3.80 1xiwG1 SER 68 HB3 -0.14 -0.01 -0.06 -0.04 3.93 3.67 1xiwG1 GLY 69 H -0.02 0.13 0.12 -0.55 8.43 8.11 1xiwG1 GLY 69 HA2 0.03 -0.01 0.42 -0.51 4.01 3.94 1xiwG1 GLY 69 HA3 -0.04 0.09 0.50 -0.51 4.01 4.05 1xiwG1 THR 70 H -0.03 0.18 0.31 -0.55 8.28 8.19 1xiwG1 THR 70 HA 0.20 0.16 0.89 -0.75 4.39 4.88 1xiwG1 THR 70 HB 0.06 0.28 0.21 -0.04 4.32 4.83 1xiwG1 THR 70 HG23 0.05 0.01 -0.41 -0.04 1.22 0.84 1xiwG1 ASP 71 H -0.24 0.41 0.17 -0.55 8.40 8.19 1xiwG1 ASP 71 HA 0.07 0.36 1.27 -0.75 4.63 5.57 1xiwG1 ASP 71 HB2 -0.11 -0.04 0.19 -0.04 2.71 2.71 1xiwG1 ASP 71 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 1xiwG1 TYR 72 H 0.23 0.74 0.41 -0.55 8.29 9.12 1xiwG1 TYR 72 HA 0.09 0.13 1.06 -0.75 4.56 5.08 1xiwG1 TYR 72 HB2 0.10 -0.05 -0.09 -0.04 3.06 2.98 1xiwG1 TYR 72 HB3 0.20 0.14 0.05 -0.04 2.98 3.34 1xiwG1 TYR 72 HD2 0.00 0.14 -0.38 -0.04 7.15 6.87 1xiwG1 TYR 72 HE2 -0.07 0.07 -0.38 -0.04 6.85 6.43 1xiwG1 SER 73 H 0.30 0.69 0.32 -0.55 8.46 9.22 1xiwG1 SER 73 HA 0.28 0.29 0.98 -0.75 4.49 5.28 1xiwG1 SER 73 HB2 0.00 0.04 -0.11 -0.04 3.95 3.84 1xiwG1 SER 73 HB3 0.06 -0.06 -0.34 -0.04 3.93 3.55 1xiwG1 LEU 74 H -0.43 0.67 0.34 -0.55 8.37 8.41 1xiwG1 LEU 74 HA -0.57 0.29 1.03 -0.75 4.35 4.35 1xiwG1 LEU 74 HB2 -3.20 -0.02 -0.05 -0.04 1.64 -1.67 1xiwG1 LEU 74 HB3 -1.37 -0.07 0.12 -0.04 1.64 0.28 1xiwG1 LEU 74 HG -0.47 0.02 -0.35 -0.04 1.64 0.81 1xiwG1 LEU 74 HD13 -0.43 0.05 -0.09 -0.04 0.93 0.42 1xiwG1 LEU 74 HD23 -0.44 -0.02 -0.15 -0.04 0.89 0.24 1xiwG1 THR 75 H -0.23 0.79 0.36 -0.55 8.28 8.66 1xiwG1 THR 75 HA -0.20 0.23 1.17 -0.75 4.39 4.84 1xiwG1 THR 75 HB -0.11 0.01 0.07 -0.04 4.32 4.24 1xiwG1 THR 75 HG23 -0.11 0.01 -0.25 -0.04 1.22 0.82 1xiwG1 ILE 76 H -0.22 0.64 0.28 -0.55 8.25 8.40 1xiwG1 ILE 76 HA -0.37 0.37 1.03 -0.75 4.18 4.46 1xiwG1 ILE 76 HB -0.27 -0.11 0.05 -0.04 1.89 1.52 1xiwG1 ILE 76 HG12 -0.17 0.05 -0.22 -0.04 1.49 1.11 1xiwG1 ILE 76 HG13 -0.33 -0.07 -0.32 -0.04 1.21 0.45 1xiwG1 ILE 76 HG23 -0.59 0.03 -0.17 -0.04 0.93 0.16 1xiwG1 ILE 76 HD13 -0.60 -0.01 -0.14 -0.04 0.88 0.09 1xiwG1 SER 77 H -0.27 0.54 0.22 -0.55 8.46 8.40 1xiwG1 SER 77 HA -0.13 0.14 1.01 -0.75 4.49 4.75 1xiwG1 SER 77 HB2 -0.09 -0.07 0.10 -0.04 3.95 3.85 1xiwG1 SER 77 HB3 -0.11 0.01 -0.02 -0.04 3.93 3.76 1xiwG1 ASN 78 H -0.09 0.19 0.04 -0.55 8.53 8.13 1xiwG1 ASN 78 HA -0.06 0.01 0.32 -0.75 4.76 4.27 1xiwG1 ASN 78 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.78 1xiwG1 ASN 78 HB3 -0.09 0.06 -0.12 -0.04 2.79 2.60 1xiwG1 ASN 78 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 1xiwG1 ASN 78 HD22 -0.05 -0.00 0.04 -0.04 7.74 7.68 1xiwG1 LEU 79 H -0.09 0.49 -0.31 -0.55 8.37 7.91 1xiwG1 LEU 79 HA -0.10 0.07 0.18 -0.75 4.35 3.74 1xiwG1 LEU 79 HB2 -0.05 -0.04 -0.10 -0.04 1.64 1.40 1xiwG1 LEU 79 HB3 -0.03 -0.01 -0.21 -0.04 1.64 1.34 1xiwG1 LEU 79 HG -0.10 0.23 -0.30 -0.04 1.64 1.44 1xiwG1 LEU 79 HD13 -0.05 -0.01 -0.26 -0.04 0.93 0.57 1xiwG1 LEU 79 HD23 -0.13 0.01 -0.21 -0.04 0.89 0.52 1xiwG1 GLU 80 H -0.02 0.20 0.17 -0.55 8.60 8.41 1xiwG1 GLU 80 HA -0.01 0.16 0.80 -0.75 4.29 4.49 1xiwG1 GLU 80 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1xiwG1 GLU 80 HB3 0.01 -0.15 0.13 -0.04 1.99 1.95 1xiwG1 GLU 80 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.34 1xiwG1 GLU 80 HG3 -0.02 0.30 -0.21 -0.04 2.34 2.36 1xiwG1 GLN 81 H 0.01 0.22 0.17 -0.55 8.47 8.32 1xiwG1 GLN 81 HA 0.02 0.05 0.39 -0.75 4.36 4.07 1xiwG1 GLN 81 HB2 0.01 0.01 0.18 -0.04 2.15 2.31 1xiwG1 GLN 81 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 1xiwG1 GLN 81 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 1xiwG1 GLN 81 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 1xiwG1 GLN 81 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 1xiwG1 GLN 81 HE22 0.01 0.04 0.05 -0.04 7.69 7.75 1xiwG1 GLU 82 H 0.04 0.03 -0.26 -0.55 8.60 7.87 1xiwG1 GLU 82 HA 0.05 0.13 0.44 -0.75 4.29 4.16 1xiwG1 GLU 82 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.07 1xiwG1 GLU 82 HB3 0.07 0.08 0.04 -0.04 1.99 2.14 1xiwG1 GLU 82 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 1xiwG1 GLU 82 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 1xiwG1 ASP 83 H 0.07 0.36 -0.49 -0.55 8.40 7.79 1xiwG1 ASP 83 HA 0.24 0.16 0.50 -0.75 4.63 4.78 1xiwG1 ASP 83 HB2 0.07 0.04 -0.04 -0.04 2.71 2.73 1xiwG1 ASP 83 HB3 0.17 0.01 -0.00 -0.04 2.70 2.84 1xiwG1 ILE 84 H 0.08 0.27 -0.32 -0.55 8.25 7.73 1xiwG1 ILE 84 HA 0.11 0.09 0.43 -0.75 4.18 4.05 1xiwG1 ILE 84 HB 0.05 0.05 0.19 -0.04 1.89 2.14 1xiwG1 ILE 84 HG12 0.05 -0.14 0.03 -0.04 1.49 1.39 1xiwG1 ILE 84 HG13 0.05 0.03 0.07 -0.04 1.21 1.33 1xiwG1 ILE 84 HG23 0.04 0.04 0.04 -0.04 0.93 1.00 1xiwG1 ILE 84 HD13 0.03 -0.02 0.11 -0.04 0.88 0.96 1xiwG1 ALA 85 H 0.12 0.36 0.42 -0.55 8.40 8.76 1xiwG1 ALA 85 HA -0.02 0.01 0.45 -0.75 4.34 4.02 1xiwG1 ALA 85 HB3 -0.20 0.08 -0.22 -0.04 1.41 1.04 1xiwG1 THR 86 H -0.14 0.70 0.33 -0.55 8.28 8.62 1xiwG1 THR 86 HA -0.07 0.21 0.96 -0.75 4.39 4.74 1xiwG1 THR 86 HB -0.00 0.01 0.13 -0.04 4.32 4.41 1xiwG1 THR 86 HG23 -0.48 -0.01 -0.23 -0.04 1.22 0.46 1xiwG1 TYR 87 H 0.08 0.68 0.32 -0.55 8.29 8.81 1xiwG1 TYR 87 HA 0.18 0.35 1.07 -0.75 4.56 5.40 1xiwG1 TYR 87 HB2 0.06 -0.00 0.14 -0.04 3.06 3.22 1xiwG1 TYR 87 HB3 0.21 -0.02 -0.01 -0.04 2.98 3.12 1xiwG1 TYR 87 HD2 0.07 0.07 -0.09 -0.04 7.15 7.15 1xiwG1 TYR 87 HE2 0.09 0.03 -0.10 -0.04 6.85 6.83 1xiwG1 PHE 88 H 0.53 0.59 0.32 -0.55 8.34 9.22 1xiwG1 PHE 88 HA 0.25 0.07 0.93 -0.75 4.62 5.12 1xiwG1 PHE 88 HB2 0.27 -0.05 0.01 -0.04 3.15 3.34 1xiwG1 PHE 88 HB3 0.25 0.10 -0.07 -0.04 3.06 3.29 1xiwG1 PHE 88 HD2 0.08 0.08 -0.21 -0.04 7.28 7.19 1xiwG1 PHE 88 HE2 -0.01 0.10 -0.20 -0.04 7.38 7.23 1xiwG1 PHE 88 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18 1xiwG1 CYS 89 H 0.13 0.06 0.16 -0.55 8.50 8.30 1xiwG1 CYS 89 HA -0.60 0.42 1.06 -0.75 4.58 4.71 1xiwG1 CYS 89 HB2 -1.01 0.01 -0.01 -0.04 2.97 1.93 1xiwG1 CYS 89 HB3 -1.91 0.02 -0.09 -0.04 2.97 0.94 1xiwG1 GLN 90 H -0.37 0.43 0.31 -0.55 8.47 8.28 1xiwG1 GLN 90 HA -0.27 0.22 0.95 -0.75 4.36 4.51 1xiwG1 GLN 90 HB2 -0.47 0.03 -0.22 -0.04 2.15 1.45 1xiwG1 GLN 90 HB3 -0.03 -0.08 -0.06 -0.04 2.02 1.81 1xiwG1 GLN 90 HG2 -0.55 0.22 -0.14 -0.04 2.40 1.88 1xiwG1 GLN 90 HG3 -1.59 -0.02 -0.20 -0.04 2.39 0.53 1xiwG1 GLN 90 HE21 -0.70 -0.07 -0.21 -0.04 6.97 5.95 1xiwG1 GLN 90 HE22 -0.48 0.31 -0.26 -0.04 7.69 7.21 1xiwG1 GLN 91 H -0.21 0.63 0.34 -0.55 8.47 8.68 1xiwG1 GLN 91 HA -0.21 0.24 1.07 -0.75 4.36 4.71 1xiwG1 GLN 91 HB2 -0.04 -0.06 0.14 -0.04 2.15 2.15 1xiwG1 GLN 91 HB3 -0.11 -0.03 0.05 -0.04 2.02 1.90 1xiwG1 GLN 91 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1xiwG1 GLN 91 HG3 -0.03 0.07 0.29 -0.04 2.39 2.69 1xiwG1 GLN 91 HE21 0.18 0.53 0.06 -0.04 6.97 7.70 1xiwG1 GLN 91 HE22 0.09 0.07 0.16 -0.04 7.69 7.97 1xiwG1 GLY 92 H -0.13 0.74 0.24 -0.55 8.43 8.74 1xiwG1 GLY 92 HA2 -0.78 0.17 0.78 -0.51 4.01 3.68 1xiwG1 GLY 92 HA3 -0.61 -0.01 0.30 -0.51 4.01 3.17 1xiwG1 ASN 93 H 0.08 0.06 -0.11 -0.55 8.53 8.02 1xiwG1 ASN 93 HA -0.11 0.15 0.69 -0.75 4.76 4.75 1xiwG1 ASN 93 HB2 0.15 0.08 0.15 -0.04 2.88 3.22 1xiwG1 ASN 93 HB3 0.10 -0.04 0.12 -0.04 2.79 2.93 1xiwG1 ASN 93 HD21 0.08 -0.02 -0.09 -0.04 7.03 6.97 1xiwG1 ASN 93 HD22 0.08 -0.01 -0.10 -0.04 7.74 7.66 1xiwG1 THR 94 H 0.25 0.16 0.00 -0.55 8.28 8.14 1xiwG1 THR 94 HA 0.08 0.17 0.81 -0.75 4.39 4.70 1xiwG1 THR 94 HB -0.01 0.06 0.02 -0.04 4.32 4.34 1xiwG1 THR 94 HG23 0.05 -0.01 -0.26 -0.04 1.22 0.96 1xiwG1 LEU 95 H -0.30 0.11 0.06 -0.55 8.37 7.69 1xiwG1 LEU 95 HA -0.75 -0.05 0.30 -0.75 4.35 3.10 1xiwG1 LEU 95 HB2 -0.34 -0.00 0.09 -0.04 1.64 1.34 1xiwG1 LEU 95 HB3 -0.44 0.04 0.03 -0.04 1.64 1.23 1xiwG1 LEU 95 HG -0.95 -0.00 -0.00 -0.04 1.64 0.64 1xiwG1 LEU 95 HD13 -0.33 0.01 0.01 -0.04 0.93 0.57 1xiwG1 LEU 95 HD23 -1.66 0.00 0.01 -0.04 0.89 -0.80 1xiwG1 PRO 96 HA -0.44 -0.08 0.42 -0.51 4.44 3.83 1xiwG1 PRO 96 HB2 -0.08 0.15 0.04 -0.04 2.28 2.35 1xiwG1 PRO 96 HB3 -0.14 -0.05 0.12 -0.04 2.02 1.91 1xiwG1 PRO 96 HG2 -0.03 0.10 0.06 -0.04 2.03 2.11 1xiwG1 PRO 96 HG3 -0.05 0.12 0.11 -0.04 2.03 2.16 1xiwG1 PRO 96 HD2 -0.06 -0.04 0.37 -0.04 3.68 3.91 1xiwG1 PRO 96 HD3 -0.10 0.04 0.20 -0.04 3.65 3.75 1xiwG1 TRP 97 H -0.49 0.01 0.13 -0.55 7.97 7.08 1xiwG1 TRP 97 HA -0.12 0.13 0.47 -0.75 4.62 4.35 1xiwG1 TRP 97 HB2 -0.10 -0.04 0.03 -0.04 3.23 3.08 1xiwG1 TRP 97 HB3 -0.23 0.09 0.05 -0.04 3.23 3.10 1xiwG1 TRP 97 HD1 -0.04 0.00 -0.01 -0.04 7.22 7.13 1xiwG1 TRP 97 HE1 -0.04 -0.00 -0.02 -0.04 10.20 10.09 1xiwG1 TRP 97 HE3 -0.10 0.17 -0.23 -0.04 7.59 7.39 1xiwG1 TRP 97 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.27 1xiwG1 TRP 97 HZ3 -0.11 -0.07 -1.01 -0.04 7.13 5.90 1xiwG1 TRP 97 HH2 -0.11 0.06 -0.19 -0.04 7.19 6.91 1xiwG1 THR 98 H 0.03 0.24 0.35 -0.55 8.28 8.36 1xiwG1 THR 98 HA 0.11 0.17 0.92 -0.75 4.39 4.83 1xiwG1 THR 98 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 1xiwG1 THR 98 HG23 0.05 0.10 -0.19 -0.04 1.22 1.14 1xiwG1 PHE 99 H 0.28 0.24 0.22 -0.55 8.34 8.52 1xiwG1 PHE 99 HA 0.01 0.15 1.09 -0.75 4.62 5.11 1xiwG1 PHE 99 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.14 1xiwG1 PHE 99 HB3 0.02 0.13 0.09 -0.04 3.06 3.26 1xiwG1 PHE 99 HD2 -0.03 0.04 -0.12 -0.04 7.28 7.12 1xiwG1 PHE 99 HE2 -0.31 -0.01 -0.16 -0.04 7.38 6.86 1xiwG1 PHE 99 HZ -0.25 -0.02 -0.13 -0.04 7.32 6.88 1xiwG1 ALA 100 H 0.23 0.38 0.24 -0.55 8.40 8.70 1xiwG1 ALA 100 HA 0.13 0.35 0.59 -0.75 4.34 4.65 1xiwG1 ALA 100 HB3 0.10 -0.09 -0.06 -0.04 1.41 1.32 1xiwG1 GLY 101 H 0.13 0.05 0.19 -0.55 8.43 8.25 1xiwG1 GLY 101 HA2 0.21 0.11 0.41 -0.51 4.01 4.24 1xiwG1 GLY 101 HA3 0.12 0.04 0.39 -0.51 4.01 4.05 1xiwG1 GLY 102 H 0.12 -0.12 -0.17 -0.55 8.43 7.70 1xiwG1 GLY 102 HA2 -0.43 0.17 0.40 -0.51 4.01 3.63 1xiwG1 GLY 102 HA3 -0.82 0.14 0.60 -0.51 4.01 3.42 1xiwG1 THR 103 H -0.18 0.37 0.25 -0.55 8.28 8.17 1xiwG1 THR 103 HA -0.00 0.34 0.89 -0.75 4.39 4.87 1xiwG1 THR 103 HB 0.11 -0.10 0.12 -0.04 4.32 4.41 1xiwG1 THR 103 HG23 0.04 -0.04 -0.45 -0.04 1.22 0.72 1xiwG1 LYS 104 H 0.00 0.83 0.35 -0.55 8.42 9.04 1xiwG1 LYS 104 HA 0.02 0.12 0.81 -0.75 4.32 4.51 1xiwG1 LYS 104 HB2 -0.00 0.03 0.13 -0.04 1.87 1.98 1xiwG1 LYS 104 HB3 0.01 -0.07 0.25 -0.04 1.79 1.94 1xiwG1 LYS 104 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.34 1xiwG1 LYS 104 HG3 0.03 0.00 -0.25 -0.04 1.46 1.20 1xiwG1 LYS 104 HD2 0.01 0.08 -0.15 -0.04 1.69 1.59 1xiwG1 LYS 104 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1xiwG1 LYS 104 HE2 0.01 -0.03 -0.12 -0.04 2.99 2.82 1xiwG1 LYS 104 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 1xiwG1 LEU 105 H 0.12 0.73 0.47 -0.55 8.37 9.14 1xiwG1 LEU 105 HA 0.05 0.20 1.05 -0.75 4.35 4.90 1xiwG1 LEU 105 HB2 0.12 -0.03 -0.05 -0.04 1.64 1.64 1xiwG1 LEU 105 HB3 0.30 0.08 0.20 -0.04 1.64 2.18 1xiwG1 LEU 105 HG 0.07 -0.07 -0.52 -0.04 1.64 1.08 1xiwG1 LEU 105 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.72 1xiwG1 LEU 105 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 1xiwG1 GLU 106 H 0.03 0.96 0.47 -0.55 8.60 9.52 1xiwG1 GLU 106 HA 0.04 0.10 0.96 -0.75 4.29 4.63 1xiwG1 GLU 106 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 1xiwG1 GLU 106 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1xiwG1 GLU 106 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 1xiwG1 GLU 106 HG3 0.03 -0.05 -0.47 -0.04 2.34 1.81 1xiwG1 ILE 107 H 0.02 0.12 0.05 -0.55 8.25 7.90 1xiwG1 ILE 107 HA 0.01 0.40 0.71 -0.75 4.18 4.54 1xiwG1 ILE 107 HB 0.02 0.01 -0.10 -0.04 1.89 1.78 1xiwG1 ILE 107 HG12 0.00 0.04 -0.45 -0.04 1.49 1.04 1xiwG1 ILE 107 HG13 0.03 -0.04 -0.71 -0.04 1.21 0.45 1xiwG1 ILE 107 HG23 -0.00 -0.02 -0.31 -0.04 0.93 0.56 1xiwG1 ILE 107 HD13 0.01 0.01 -0.32 -0.04 0.88 0.54