============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 3 1.000 2.117 2.931 38.647 -99.200 -91.000 PHE 17 1.000 3.060 12.509 44.309 -99.200 -91.000 TRP 25 1.040 -0.329 15.565 42.665 -99.200 -91.000 TRP6 25 1.020 1.649 16.128 41.503 -99.200 -91.000 TYR 36 0.840 1.856 3.039 28.674 -99.200 -91.000 TYR 51 0.840 14.088 12.249 29.359 -99.200 -91.000 PHE 54 1.000 5.099 12.074 38.849 -99.200 -91.000 TYR 60 0.840 14.598 25.916 32.917 -99.200 -91.000 TRP 61 1.040 12.095 20.790 35.739 -99.200 -91.000 TRP6 61 1.020 12.037 21.992 37.780 -99.200 -91.000 TYR 95 0.840 1.497 21.723 43.575 -99.200 -91.000 PHE 100 1.000 -1.084 20.146 40.124 -99.200 -91.000 TRP 103 1.040 3.998 18.275 34.580 -99.200 -91.000 TRP6 103 1.020 4.287 18.983 36.823 -99.200 -91.000 TRP 106 1.040 -3.547 20.356 36.280 -99.200 -91.000 TRP6 106 1.020 -3.816 22.695 36.478 -99.200 -91.000 HIS 109 0.900 -5.961 17.274 27.235 -99.200 -91.000 HIS 112 0.900 -13.274 23.397 31.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iizA1 LYS 1 HA -0.08 -0.02 0.21 -0.75 4.32 3.67 1iizA1 LYS 1 HB2 -0.13 -0.03 0.06 -0.04 1.87 1.74 1iizA1 LYS 1 HB3 -0.23 0.01 0.01 -0.04 1.79 1.54 1iizA1 LYS 1 HG2 -0.32 -0.13 0.03 -0.04 1.46 1.00 1iizA1 LYS 1 HG3 -0.22 -0.00 0.01 -0.04 1.46 1.21 1iizA1 LYS 1 HD2 -1.09 -0.01 -0.20 -0.04 1.69 0.35 1iizA1 LYS 1 HD3 -0.68 -0.00 -0.14 -0.04 1.68 0.81 1iizA1 LYS 1 HE2 -0.23 -0.02 -0.02 -0.04 2.99 2.68 1iizA1 LYS 1 HE3 -0.26 0.05 -0.00 -0.04 2.99 2.74 1iizA1 ARG 2 H -0.23 0.14 0.10 -0.55 8.46 7.92 1iizA1 ARG 2 HA -0.28 0.46 1.13 -0.75 4.34 4.90 1iizA1 ARG 2 HB2 -0.81 -0.03 -0.09 -0.04 1.90 0.92 1iizA1 ARG 2 HB3 -0.32 -0.09 0.10 -0.04 1.80 1.44 1iizA1 ARG 2 HG2 -0.33 0.11 -0.29 -0.04 1.67 1.13 1iizA1 ARG 2 HG3 -0.79 0.10 -0.16 -0.04 1.67 0.77 1iizA1 ARG 2 HD2 -1.09 -0.06 -0.04 -0.04 3.22 1.99 1iizA1 ARG 2 HD3 -0.29 -0.11 -0.05 -0.04 3.22 2.72 1iizA1 PHE 3 H 0.11 0.45 0.21 -0.55 8.34 8.56 1iizA1 PHE 3 HA -0.10 0.04 0.56 -0.75 4.62 4.36 1iizA1 PHE 3 HB2 -0.13 0.04 0.03 -0.04 3.15 3.04 1iizA1 PHE 3 HB3 -0.10 -0.14 -0.04 -0.04 3.06 2.74 1iizA1 PHE 3 HD2 -0.11 0.07 -0.12 -0.04 7.28 7.07 1iizA1 PHE 3 HE2 -0.09 0.02 -0.05 -0.04 7.38 7.22 1iizA1 PHE 3 HZ -0.07 0.01 -0.01 -0.04 7.32 7.21 1iizA1 THR 4 H 0.07 -0.03 0.17 -0.55 8.28 7.95 1iizA1 THR 4 HA -0.02 0.29 0.63 -0.75 4.39 4.53 1iizA1 THR 4 HB -0.01 -0.05 0.20 -0.04 4.32 4.42 1iizA1 THR 4 HG23 -0.03 0.06 0.05 -0.04 1.22 1.26 1iizA1 ARG 5 H -0.01 0.22 0.14 -0.55 8.46 8.25 1iizA1 ARG 5 HA -0.03 0.16 0.38 -0.75 4.34 4.09 1iizA1 ARG 5 HB2 -0.02 0.09 0.12 -0.04 1.90 2.04 1iizA1 ARG 5 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.82 1iizA1 ARG 5 HG2 -0.02 0.05 -0.11 -0.04 1.67 1.56 1iizA1 ARG 5 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.49 1iizA1 ARG 5 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1iizA1 ARG 5 HD3 -0.02 0.03 -0.00 -0.04 3.22 3.18 1iizA1 CYS 6 H -0.01 0.12 -0.08 -0.55 8.50 7.98 1iizA1 CYS 6 HA -0.02 0.13 0.52 -0.75 4.58 4.46 1iizA1 CYS 6 HB2 -0.01 0.00 0.07 -0.04 2.97 3.00 1iizA1 CYS 6 HB3 -0.01 0.02 -0.00 -0.04 2.97 2.94 1iizA1 GLY 7 H 0.02 0.03 -0.25 -0.55 8.43 7.69 1iizA1 GLY 7 HA2 0.05 0.11 0.44 -0.51 4.01 4.10 1iizA1 GLY 7 HA3 0.12 0.00 0.32 -0.51 4.01 3.95 1iizA1 LEU 8 H -0.01 0.41 -0.46 -0.55 8.37 7.76 1iizA1 LEU 8 HA -0.59 0.06 0.45 -0.75 4.35 3.53 1iizA1 LEU 8 HB2 -0.19 0.05 0.01 -0.04 1.64 1.46 1iizA1 LEU 8 HB3 -0.14 0.18 0.10 -0.04 1.64 1.74 1iizA1 LEU 8 HG -0.29 -0.05 -0.29 -0.04 1.64 0.98 1iizA1 LEU 8 HD13 -0.69 -0.01 -0.03 -0.04 0.93 0.16 1iizA1 LEU 8 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.64 1iizA1 VAL 9 H -0.09 0.40 -0.04 -0.55 8.24 7.96 1iizA1 VAL 9 HA -0.13 0.02 0.37 -0.75 4.13 3.64 1iizA1 VAL 9 HB -0.05 0.07 0.11 -0.04 2.12 2.21 1iizA1 VAL 9 HG13 -0.03 0.01 0.12 -0.04 0.97 1.02 1iizA1 VAL 9 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.83 1iizA1 ASN 10 H -0.06 0.47 -0.31 -0.55 8.53 8.09 1iizA1 ASN 10 HA -0.03 0.01 0.36 -0.75 4.76 4.34 1iizA1 ASN 10 HB2 -0.00 0.16 0.13 -0.04 2.88 3.13 1iizA1 ASN 10 HB3 -0.01 -0.02 -0.01 -0.04 2.79 2.71 1iizA1 ASN 10 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1iizA1 ASN 10 HD22 0.01 0.00 0.00 -0.04 7.74 7.71 1iizA1 GLU 11 H -0.12 0.39 -0.19 -0.55 8.60 8.14 1iizA1 GLU 11 HA -0.05 0.02 0.43 -0.75 4.29 3.94 1iizA1 GLU 11 HB2 -0.38 0.12 0.23 -0.04 2.09 2.02 1iizA1 GLU 11 HB3 -0.32 -0.02 -0.06 -0.04 1.99 1.55 1iizA1 GLU 11 HG2 0.17 0.03 0.06 -0.04 2.34 2.56 1iizA1 GLU 11 HG3 0.17 0.00 0.02 -0.04 2.34 2.49 1iizA1 LEU 12 H -0.28 0.68 -0.06 -0.55 8.37 8.15 1iizA1 LEU 12 HA -0.44 0.01 0.34 -0.75 4.35 3.51 1iizA1 LEU 12 HB2 -0.28 0.08 0.07 -0.04 1.64 1.48 1iizA1 LEU 12 HB3 -0.68 -0.07 -0.03 -0.04 1.64 0.82 1iizA1 LEU 12 HG -0.43 0.31 0.01 -0.04 1.64 1.49 1iizA1 LEU 12 HD13 -0.33 -0.02 -0.15 -0.04 0.93 0.39 1iizA1 LEU 12 HD23 -0.94 -0.02 -0.09 -0.04 0.89 -0.20 1iizA1 ARG 13 H -0.09 0.55 -0.26 -0.55 8.46 8.10 1iizA1 ARG 13 HA 0.00 0.06 0.44 -0.75 4.34 4.08 1iizA1 ARG 13 HB2 -0.03 0.11 0.13 -0.04 1.90 2.08 1iizA1 ARG 13 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 1iizA1 ARG 13 HG2 -0.03 -0.10 0.00 -0.04 1.67 1.51 1iizA1 ARG 13 HG3 -0.04 0.23 0.02 -0.04 1.67 1.84 1iizA1 ARG 13 HD2 -0.00 0.00 0.01 -0.04 3.22 3.18 1iizA1 ARG 13 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.12 1iizA1 LYS 14 H -0.03 0.52 -0.08 -0.55 8.42 8.27 1iizA1 LYS 14 HA -0.00 0.02 0.47 -0.75 4.32 4.06 1iizA1 LYS 14 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1iizA1 LYS 14 HB3 -0.01 0.07 0.17 -0.04 1.79 1.98 1iizA1 LYS 14 HG2 0.01 -0.02 -0.08 -0.04 1.46 1.33 1iizA1 LYS 14 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 1iizA1 LYS 14 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1iizA1 LYS 14 HD3 0.00 -0.00 0.00 -0.04 1.68 1.65 1iizA1 LYS 14 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1iizA1 LYS 14 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1iizA1 GLN 15 H 0.01 0.50 -0.29 -0.55 8.47 8.14 1iizA1 GLN 15 HA 0.03 0.04 0.46 -0.75 4.36 4.14 1iizA1 GLN 15 HB2 0.15 0.05 0.08 -0.04 2.15 2.38 1iizA1 GLN 15 HB3 0.24 -0.07 0.06 -0.04 2.02 2.20 1iizA1 GLN 15 HG2 0.01 0.10 -0.05 -0.04 2.40 2.43 1iizA1 GLN 15 HG3 0.05 -0.08 -0.12 -0.04 2.39 2.19 1iizA1 GLN 15 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.84 1iizA1 GLN 15 HE22 0.03 0.01 -0.08 -0.04 7.69 7.61 1iizA1 GLY 16 H 0.04 0.34 -0.71 -0.55 8.43 7.55 1iizA1 GLY 16 HA2 -0.00 0.04 0.25 -0.51 4.01 3.79 1iizA1 GLY 16 HA3 -0.04 0.06 0.46 -0.51 4.01 3.97 1iizA1 PHE 17 H 0.26 0.52 -0.05 -0.55 8.34 8.53 1iizA1 PHE 17 HA -0.23 0.05 0.43 -0.75 4.62 4.12 1iizA1 PHE 17 HB2 -0.28 0.02 -0.08 -0.04 3.15 2.76 1iizA1 PHE 17 HB3 -0.45 -0.05 -0.16 -0.04 3.06 2.36 1iizA1 PHE 17 HD2 -1.42 0.05 -0.11 -0.04 7.28 5.75 1iizA1 PHE 17 HE2 -1.40 -0.01 -0.09 -0.04 7.38 5.85 1iizA1 PHE 17 HZ -0.65 -0.03 -0.03 -0.04 7.32 6.57 1iizA1 ASP 18 H 0.01 0.13 0.12 -0.55 8.40 8.11 1iizA1 ASP 18 HA 0.05 0.09 0.39 -0.75 4.63 4.40 1iizA1 ASP 18 HB2 0.04 0.13 0.13 -0.04 2.71 2.97 1iizA1 ASP 18 HB3 0.13 -0.03 0.14 -0.04 2.70 2.90 1iizA1 GLU 19 H 0.05 0.22 0.20 -0.55 8.60 8.53 1iizA1 GLU 19 HA 0.07 0.09 0.30 -0.75 4.29 4.00 1iizA1 GLU 19 HB2 0.04 0.10 0.16 -0.04 2.09 2.35 1iizA1 GLU 19 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 1iizA1 GLU 19 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 1iizA1 GLU 19 HG3 0.04 -0.02 -0.16 -0.04 2.34 2.16 1iizA1 ASN 20 H 0.07 0.14 -0.18 -0.55 8.53 8.01 1iizA1 ASN 20 HA 0.06 0.14 0.59 -0.75 4.76 4.80 1iizA1 ASN 20 HB2 0.06 0.05 0.13 -0.04 2.88 3.08 1iizA1 ASN 20 HB3 0.05 0.02 0.08 -0.04 2.79 2.90 1iizA1 ASN 20 HD21 0.08 0.03 -0.10 -0.04 7.03 7.00 1iizA1 ASN 20 HD22 0.07 0.02 -0.14 -0.04 7.74 7.66 1iizA1 LEU 21 H 0.16 0.54 -0.30 -0.55 8.37 8.22 1iizA1 LEU 21 HA 0.08 0.18 0.80 -0.75 4.35 4.66 1iizA1 LEU 21 HB2 0.34 0.17 0.04 -0.04 1.64 2.14 1iizA1 LEU 21 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 1iizA1 LEU 21 HG 0.09 -0.08 -0.17 -0.04 1.64 1.44 1iizA1 LEU 21 HD13 -0.20 0.00 -0.02 -0.04 0.93 0.68 1iizA1 LEU 21 HD23 0.11 0.03 -0.02 -0.04 0.89 0.97 1iizA1 MET 22 H 0.16 0.26 -0.28 -0.55 8.47 8.07 1iizA1 MET 22 HA 0.27 0.03 0.27 -0.75 4.52 4.33 1iizA1 MET 22 HB2 0.08 0.42 0.23 -0.04 2.15 2.84 1iizA1 MET 22 HB3 0.06 -0.05 -0.04 -0.04 2.03 1.95 1iizA1 MET 22 HG2 0.09 0.03 -0.10 -0.04 2.63 2.61 1iizA1 MET 22 HG3 0.04 0.00 0.03 -0.04 2.56 2.59 1iizA1 MET 22 HE3 -0.04 0.01 -0.26 -0.04 2.10 1.77 1iizA1 ARG 23 H 0.05 0.20 -0.13 -0.55 8.46 8.03 1iizA1 ARG 23 HA 0.02 0.05 0.37 -0.75 4.34 4.02 1iizA1 ARG 23 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 1iizA1 ARG 23 HB3 0.01 0.06 0.04 -0.04 1.80 1.87 1iizA1 ARG 23 HG2 0.01 0.10 0.09 -0.04 1.67 1.82 1iizA1 ARG 23 HG3 0.03 -0.09 0.07 -0.04 1.67 1.64 1iizA1 ARG 23 HD2 0.02 -0.11 0.07 -0.04 3.22 3.15 1iizA1 ARG 23 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1iizA1 ASP 24 H -0.02 0.18 -0.45 -0.55 8.40 7.57 1iizA1 ASP 24 HA -0.05 0.09 0.47 -0.75 4.63 4.39 1iizA1 ASP 24 HB2 -0.32 0.18 0.17 -0.04 2.71 2.69 1iizA1 ASP 24 HB3 -1.09 -0.03 -0.01 -0.04 2.70 1.52 1iizA1 TRP 25 H 0.02 0.54 -0.02 -0.55 7.97 7.96 1iizA1 TRP 25 HA -0.15 0.02 0.39 -0.75 4.62 4.13 1iizA1 TRP 25 HB2 -0.09 0.09 0.10 -0.04 3.23 3.30 1iizA1 TRP 25 HB3 -0.16 -0.04 -0.08 -0.04 3.23 2.91 1iizA1 TRP 25 HD1 0.07 -0.05 -0.48 -0.04 7.22 6.72 1iizA1 TRP 25 HE1 -0.09 -0.04 -0.06 -0.04 10.20 9.97 1iizA1 TRP 25 HE3 -0.02 -0.04 -0.01 -0.04 7.59 7.49 1iizA1 TRP 25 HZ2 -0.38 0.00 -0.05 -0.04 7.44 6.97 1iizA1 TRP 25 HZ3 -0.48 0.02 -0.05 -0.04 7.13 6.57 1iizA1 TRP 25 HH2 -0.15 0.18 -0.12 -0.04 7.19 7.06 1iizA1 VAL 26 H 0.09 0.63 -0.08 -0.55 8.24 8.34 1iizA1 VAL 26 HA -0.03 -0.02 0.32 -0.75 4.13 3.65 1iizA1 VAL 26 HB -0.00 0.12 0.07 -0.04 2.12 2.27 1iizA1 VAL 26 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 1iizA1 VAL 26 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 1iizA1 CYS 27 H -0.01 0.45 -0.30 -0.55 8.50 8.10 1iizA1 CYS 27 HA -0.02 0.01 0.37 -0.75 4.58 4.18 1iizA1 CYS 27 HB2 -0.03 0.04 0.16 -0.04 2.97 3.09 1iizA1 CYS 27 HB3 -0.01 0.08 0.17 -0.04 2.97 3.16 1iizA1 LEU 28 H -0.01 0.66 -0.07 -0.55 8.37 8.40 1iizA1 LEU 28 HA 0.09 -0.04 0.28 -0.75 4.35 3.93 1iizA1 LEU 28 HB2 -0.17 0.04 0.12 -0.04 1.64 1.60 1iizA1 LEU 28 HB3 -0.08 0.12 0.21 -0.04 1.64 1.85 1iizA1 LEU 28 HG -0.29 0.04 -0.20 -0.04 1.64 1.15 1iizA1 LEU 28 HD13 0.12 -0.02 0.02 -0.04 0.93 1.00 1iizA1 LEU 28 HD23 -1.01 -0.01 -0.00 -0.04 0.89 -0.16 1iizA1 VAL 29 H 0.01 0.68 -0.08 -0.55 8.24 8.30 1iizA1 VAL 29 HA -0.05 0.11 0.40 -0.75 4.13 3.84 1iizA1 VAL 29 HB -0.08 0.07 0.11 -0.04 2.12 2.18 1iizA1 VAL 29 HG13 -0.17 -0.00 -0.11 -0.04 0.97 0.64 1iizA1 VAL 29 HG23 -0.10 0.06 -0.02 -0.04 0.95 0.85 1iizA1 GLU 30 H -0.03 0.63 -0.12 -0.55 8.60 8.53 1iizA1 GLU 30 HA -0.02 -0.14 0.41 -0.75 4.29 3.79 1iizA1 GLU 30 HB2 -0.03 0.15 0.12 -0.04 2.09 2.29 1iizA1 GLU 30 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 1iizA1 GLU 30 HG2 -0.04 -0.09 -0.03 -0.04 2.34 2.14 1iizA1 GLU 30 HG3 -0.04 0.28 0.09 -0.04 2.34 2.64 1iizA1 ASN 31 H -0.01 0.49 -0.38 -0.55 8.53 8.09 1iizA1 ASN 31 HA -0.09 0.14 0.82 -0.75 4.76 4.88 1iizA1 ASN 31 HB2 0.01 0.07 -0.04 -0.04 2.88 2.89 1iizA1 ASN 31 HB3 -0.09 -0.08 0.07 -0.04 2.79 2.66 1iizA1 ASN 31 HD21 -0.03 -0.03 -0.06 -0.04 7.03 6.87 1iizA1 ASN 31 HD22 -0.02 0.41 -0.00 -0.04 7.74 8.08 1iizA1 GLU 32 H 0.02 0.35 -0.05 -0.55 8.60 8.37 1iizA1 GLU 32 HA 0.11 0.08 0.85 -0.75 4.29 4.57 1iizA1 GLU 32 HB2 0.05 0.07 0.10 -0.04 2.09 2.26 1iizA1 GLU 32 HB3 0.16 -0.01 -0.16 -0.04 1.99 1.94 1iizA1 GLU 32 HG2 0.12 0.08 -0.07 -0.04 2.34 2.42 1iizA1 GLU 32 HG3 0.05 0.00 -0.10 -0.04 2.34 2.25 1iizA1 SER 33 H 0.03 0.55 0.24 -0.55 8.46 8.73 1iizA1 SER 33 HA 0.07 0.22 0.88 -0.75 4.49 4.92 1iizA1 SER 33 HB2 0.10 0.01 0.07 -0.04 3.95 4.09 1iizA1 SER 33 HB3 0.06 0.13 -0.17 -0.04 3.93 3.91 1iizA1 ALA 34 H 0.03 0.27 -0.01 -0.55 8.40 8.15 1iizA1 ALA 34 HA 0.03 0.14 0.40 -0.75 4.34 4.15 1iizA1 ALA 34 HB3 0.17 0.04 0.02 -0.04 1.41 1.60 1iizA1 ARG 35 H 0.00 0.12 -0.42 -0.55 8.46 7.60 1iizA1 ARG 35 HA -0.04 -0.02 0.14 -0.75 4.34 3.67 1iizA1 ARG 35 HB2 -0.14 0.30 0.07 -0.04 1.90 2.09 1iizA1 ARG 35 HB3 0.02 -0.22 0.20 -0.04 1.80 1.76 1iizA1 ARG 35 HG2 -0.06 -0.06 -0.15 -0.04 1.67 1.35 1iizA1 ARG 35 HG3 -0.04 -0.05 -0.41 -0.04 1.67 1.12 1iizA1 ARG 35 HD2 -0.02 0.66 -0.27 -0.04 3.22 3.55 1iizA1 ARG 35 HD3 -0.03 -0.06 -0.41 -0.04 3.22 2.67 1iizA1 TYR 36 H 0.19 0.48 -0.34 -0.55 8.29 8.07 1iizA1 TYR 36 HA 0.01 0.31 0.96 -0.75 4.56 5.09 1iizA1 TYR 36 HB2 0.01 0.10 0.12 -0.04 3.06 3.24 1iizA1 TYR 36 HB3 0.01 -0.17 -0.02 -0.04 2.98 2.76 1iizA1 TYR 36 HD2 -0.01 0.14 -0.05 -0.04 7.15 7.19 1iizA1 TYR 36 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 1iizA1 THR 37 H 0.08 0.88 0.34 -0.55 8.28 9.04 1iizA1 THR 37 HA 0.06 -0.12 0.54 -0.75 4.39 4.12 1iizA1 THR 37 HB 0.07 0.20 -0.04 -0.04 4.32 4.51 1iizA1 THR 37 HG23 0.17 -0.01 -0.00 -0.04 1.22 1.34 1iizA1 ASP 38 H 0.13 0.11 -0.10 -0.55 8.40 7.99 1iizA1 ASP 38 HA 0.09 0.25 1.01 -0.75 4.63 5.22 1iizA1 ASP 38 HB2 0.06 -0.06 0.16 -0.04 2.71 2.83 1iizA1 ASP 38 HB3 0.06 0.13 0.05 -0.04 2.70 2.89 1iizA1 LYS 39 H 0.11 0.14 -0.42 -0.55 8.42 7.69 1iizA1 LYS 39 HA -0.01 0.01 0.35 -0.75 4.32 3.91 1iizA1 LYS 39 HB2 -0.00 0.00 0.02 -0.04 1.87 1.85 1iizA1 LYS 39 HB3 0.09 0.13 -0.03 -0.04 1.79 1.93 1iizA1 LYS 39 HG2 0.04 0.07 -0.07 -0.04 1.46 1.46 1iizA1 LYS 39 HG3 0.03 -0.06 -0.49 -0.04 1.46 0.91 1iizA1 LYS 39 HD2 -0.02 -0.03 -0.30 -0.04 1.69 1.29 1iizA1 LYS 39 HD3 -0.04 -0.14 -0.06 -0.04 1.68 1.41 1iizA1 LYS 39 HE2 -0.14 -0.01 -0.05 -0.04 2.99 2.75 1iizA1 LYS 39 HE3 -0.03 0.06 -0.08 -0.04 2.99 2.90 1iizA1 ILE 40 H -0.02 0.18 0.11 -0.55 8.25 7.97 1iizA1 ILE 40 HA -0.09 0.23 1.01 -0.75 4.18 4.58 1iizA1 ILE 40 HB 0.02 -0.00 0.02 -0.04 1.89 1.89 1iizA1 ILE 40 HG12 -0.13 0.14 -0.24 -0.04 1.49 1.22 1iizA1 ILE 40 HG13 -0.44 0.02 -0.02 -0.04 1.21 0.73 1iizA1 ILE 40 HG23 0.00 0.00 0.10 -0.04 0.93 0.99 1iizA1 ILE 40 HD13 0.02 -0.04 -0.03 -0.04 0.88 0.79 1iizA1 ALA 41 H -0.09 0.37 0.12 -0.55 8.40 8.26 1iizA1 ALA 41 HA -0.03 0.03 0.40 -0.75 4.34 3.98 1iizA1 ALA 41 HB3 -0.02 -0.06 0.10 -0.04 1.41 1.39 1iizA1 ASN 42 H -0.02 0.08 0.17 -0.55 8.53 8.21 1iizA1 ASN 42 HA -0.03 0.09 0.61 -0.75 4.76 4.68 1iizA1 ASN 42 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.93 1iizA1 ASN 42 HB3 -0.01 0.09 0.02 -0.04 2.79 2.85 1iizA1 ASN 42 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1iizA1 ASN 42 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 1iizA1 VAL 43 H -0.02 0.05 0.12 -0.55 8.24 7.84 1iizA1 VAL 43 HA -0.02 0.14 0.32 -0.75 4.13 3.82 1iizA1 VAL 43 HB -0.00 -0.08 0.05 -0.04 2.12 2.04 1iizA1 VAL 43 HG13 -0.00 0.11 -0.22 -0.04 0.97 0.82 1iizA1 VAL 43 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 1iizA1 ASN 44 H -0.00 0.51 0.21 -0.55 8.53 8.70 1iizA1 ASN 44 HA 0.01 0.10 0.58 -0.75 4.76 4.69 1iizA1 ASN 44 HB2 0.00 0.04 0.06 -0.04 2.88 2.94 1iizA1 ASN 44 HB3 0.01 -0.14 0.16 -0.04 2.79 2.79 1iizA1 ASN 44 HD21 0.02 -0.12 -0.32 -0.04 7.03 6.57 1iizA1 ASN 44 HD22 0.00 -0.06 -0.19 -0.04 7.74 7.45 1iizA1 LYS 45 H 0.01 0.08 0.12 -0.55 8.42 8.07 1iizA1 LYS 45 HA 0.00 0.07 0.33 -0.75 4.32 3.97 1iizA1 LYS 45 HB2 0.00 -0.08 0.17 -0.04 1.87 1.93 1iizA1 LYS 45 HB3 0.00 0.01 0.01 -0.04 1.79 1.78 1iizA1 LYS 45 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1iizA1 LYS 45 HG3 0.01 -0.00 0.10 -0.04 1.46 1.52 1iizA1 LYS 45 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1iizA1 LYS 45 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1iizA1 LYS 45 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1iizA1 LYS 45 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1iizA1 ASN 46 H -0.01 0.01 -0.08 -0.55 8.53 7.91 1iizA1 ASN 46 HA -0.01 0.09 0.56 -0.75 4.76 4.64 1iizA1 ASN 46 HB2 -0.04 0.02 0.04 -0.04 2.88 2.85 1iizA1 ASN 46 HB3 -0.02 0.04 0.08 -0.04 2.79 2.85 1iizA1 ASN 46 HD21 -0.05 0.01 0.03 -0.04 7.03 6.98 1iizA1 ASN 46 HD22 -0.05 0.05 0.02 -0.04 7.74 7.73 1iizA1 GLY 47 H -0.01 0.12 0.14 -0.55 8.43 8.13 1iizA1 GLY 47 HA2 -0.00 0.13 0.24 -0.51 4.01 3.87 1iizA1 GLY 47 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.82 1iizA1 SER 48 H -0.02 0.49 -0.68 -0.55 8.46 7.71 1iizA1 SER 48 HA 0.02 0.04 0.50 -0.75 4.49 4.29 1iizA1 SER 48 HB2 -0.01 -0.18 0.07 -0.04 3.95 3.79 1iizA1 SER 48 HB3 -0.05 -0.04 -0.01 -0.04 3.93 3.79 1iizA1 ARG 49 H 0.06 0.05 0.23 -0.55 8.46 8.25 1iizA1 ARG 49 HA -0.06 0.25 0.66 -0.75 4.34 4.44 1iizA1 ARG 49 HB2 -0.16 -0.10 -0.07 -0.04 1.90 1.54 1iizA1 ARG 49 HB3 -0.35 0.16 -0.04 -0.04 1.80 1.53 1iizA1 ARG 49 HG2 -0.02 0.05 -0.59 -0.04 1.67 1.07 1iizA1 ARG 49 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.52 1iizA1 ARG 49 HD2 -0.12 0.31 -0.08 -0.04 3.22 3.29 1iizA1 ARG 49 HD3 -0.04 -0.10 -0.09 -0.04 3.22 2.95 1iizA1 ASP 50 H -0.16 0.28 0.05 -0.55 8.40 8.02 1iizA1 ASP 50 HA 0.09 0.20 0.57 -0.75 4.63 4.74 1iizA1 ASP 50 HB2 0.03 -0.03 0.03 -0.04 2.71 2.69 1iizA1 ASP 50 HB3 0.13 0.03 -0.20 -0.04 2.70 2.62 1iizA1 TYR 51 H 0.29 0.31 0.06 -0.55 8.29 8.40 1iizA1 TYR 51 HA 0.09 0.31 1.23 -0.75 4.56 5.44 1iizA1 TYR 51 HB2 0.13 -0.06 0.06 -0.04 3.06 3.15 1iizA1 TYR 51 HB3 0.10 0.13 -0.08 -0.04 2.98 3.09 1iizA1 TYR 51 HD2 0.09 0.13 -0.13 -0.04 7.15 7.20 1iizA1 TYR 51 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.72 1iizA1 GLY 52 H 0.19 0.46 0.19 -0.55 8.43 8.72 1iizA1 GLY 52 HA2 0.12 0.16 0.28 -0.51 4.01 4.06 1iizA1 GLY 52 HA3 0.15 0.28 0.54 -0.51 4.01 4.48 1iizA1 LEU 53 H 0.02 0.24 0.24 -0.55 8.37 8.32 1iizA1 LEU 53 HA -0.07 0.16 0.29 -0.75 4.35 3.97 1iizA1 LEU 53 HB2 -0.13 0.06 0.11 -0.04 1.64 1.64 1iizA1 LEU 53 HB3 -0.71 -0.05 -0.03 -0.04 1.64 0.81 1iizA1 LEU 53 HG -0.23 -0.01 -0.11 -0.04 1.64 1.25 1iizA1 LEU 53 HD13 -0.75 -0.02 -0.14 -0.04 0.93 -0.02 1iizA1 LEU 53 HD23 -0.03 0.00 -0.42 -0.04 0.89 0.39 1iizA1 PHE 54 H 0.09 0.11 -0.22 -0.55 8.34 7.77 1iizA1 PHE 54 HA 0.02 0.16 0.72 -0.75 4.62 4.76 1iizA1 PHE 54 HB2 0.19 0.00 -0.04 -0.04 3.15 3.26 1iizA1 PHE 54 HB3 0.24 -0.00 0.04 -0.04 3.06 3.29 1iizA1 PHE 54 HD2 0.03 0.02 -0.09 -0.04 7.28 7.19 1iizA1 PHE 54 HE2 -0.12 -0.03 -0.21 -0.04 7.38 6.98 1iizA1 PHE 54 HZ -0.35 -0.01 -0.11 -0.04 7.32 6.80 1iizA1 GLN 55 H 0.21 0.57 -0.45 -0.55 8.47 8.26 1iizA1 GLN 55 HA 0.22 0.00 -0.01 -0.75 4.36 3.82 1iizA1 GLN 55 HB2 0.37 0.03 -0.29 -0.04 2.15 2.22 1iizA1 GLN 55 HB3 0.26 -0.12 0.06 -0.04 2.02 2.18 1iizA1 GLN 55 HG2 0.14 0.13 -0.39 -0.04 2.40 2.23 1iizA1 GLN 55 HG3 0.15 0.12 -0.19 -0.04 2.39 2.42 1iizA1 GLN 55 HE21 0.04 -0.13 -0.42 -0.04 6.97 6.42 1iizA1 GLN 55 HE22 0.10 0.50 -0.28 -0.04 7.69 7.96 1iizA1 ILE 56 H 0.34 0.44 0.02 -0.55 8.25 8.50 1iizA1 ILE 56 HA 0.25 0.14 0.68 -0.75 4.18 4.49 1iizA1 ILE 56 HB 0.27 -0.01 0.06 -0.04 1.89 2.16 1iizA1 ILE 56 HG12 0.32 0.07 -0.14 -0.04 1.49 1.70 1iizA1 ILE 56 HG13 0.45 -0.05 -0.31 -0.04 1.21 1.27 1iizA1 ILE 56 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 1iizA1 ILE 56 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.89 1iizA1 ASN 57 H 0.23 0.18 0.19 -0.55 8.53 8.58 1iizA1 ASN 57 HA 0.19 0.35 0.56 -0.75 4.76 5.11 1iizA1 ASN 57 HB2 0.16 0.14 0.16 -0.04 2.88 3.30 1iizA1 ASN 57 HB3 0.27 -0.12 0.12 -0.04 2.79 3.02 1iizA1 ASN 57 HD21 0.02 -0.03 -0.14 -0.04 7.03 6.84 1iizA1 ASN 57 HD22 0.08 0.21 -0.14 -0.04 7.74 7.85 1iizA1 ASP 58 H 0.19 0.43 0.32 -0.55 8.40 8.79 1iizA1 ASP 58 HA 0.20 -0.04 0.62 -0.75 4.63 4.66 1iizA1 ASP 58 HB2 0.15 0.04 0.14 -0.04 2.71 3.00 1iizA1 ASP 58 HB3 0.44 0.05 0.06 -0.04 2.70 3.21 1iizA1 LYS 59 H -0.04 0.04 -0.36 -0.55 8.42 7.51 1iizA1 LYS 59 HA -0.18 0.15 0.50 -0.75 4.32 4.04 1iizA1 LYS 59 HB2 -0.26 -0.05 0.08 -0.04 1.87 1.59 1iizA1 LYS 59 HB3 -0.83 0.02 0.03 -0.04 1.79 0.96 1iizA1 LYS 59 HG2 -0.42 0.05 0.05 -0.04 1.46 1.10 1iizA1 LYS 59 HG3 -0.26 -0.03 0.00 -0.04 1.46 1.13 1iizA1 LYS 59 HD2 -1.94 0.02 -0.08 -0.04 1.69 -0.36 1iizA1 LYS 59 HD3 -0.40 0.02 -0.02 -0.04 1.68 1.24 1iizA1 LYS 59 HE2 -0.19 -0.03 -0.00 -0.04 2.99 2.73 1iizA1 LYS 59 HE3 -0.33 -0.03 0.00 -0.04 2.99 2.59 1iizA1 TYR 60 H -0.35 0.06 -0.04 -0.55 8.29 7.41 1iizA1 TYR 60 HA -0.28 0.32 1.04 -0.75 4.56 4.88 1iizA1 TYR 60 HB2 -1.63 0.01 -0.02 -0.04 3.06 1.38 1iizA1 TYR 60 HB3 -0.83 0.02 0.13 -0.04 2.98 2.26 1iizA1 TYR 60 HD2 -0.37 0.06 -0.05 -0.04 7.15 6.75 1iizA1 TYR 60 HE2 -0.13 0.03 -0.03 -0.04 6.85 6.67 1iizA1 TRP 61 H 0.13 0.11 -0.01 -0.55 7.97 7.65 1iizA1 TRP 61 HA 0.07 0.12 1.00 -0.75 4.62 5.06 1iizA1 TRP 61 HB2 0.09 0.25 0.05 -0.04 3.23 3.58 1iizA1 TRP 61 HB3 0.08 0.00 -0.08 -0.04 3.23 3.19 1iizA1 TRP 61 HD1 0.04 0.11 0.11 -0.04 7.22 7.44 1iizA1 TRP 61 HE1 -0.03 0.03 0.01 -0.04 10.20 10.16 1iizA1 TRP 61 HE3 0.05 -0.08 -0.10 -0.04 7.59 7.42 1iizA1 TRP 61 HZ2 -0.07 0.02 -0.02 -0.04 7.44 7.34 1iizA1 TRP 61 HZ3 -0.01 0.07 -0.11 -0.04 7.13 7.04 1iizA1 TRP 61 HH2 -0.05 0.06 -0.03 -0.04 7.19 7.13 1iizA1 CYS 62 H 0.23 0.20 0.11 -0.55 8.50 8.49 1iizA1 CYS 62 HA 0.11 0.19 0.92 -0.75 4.58 5.05 1iizA1 CYS 62 HB2 0.00 -0.05 -0.40 -0.04 2.97 2.48 1iizA1 CYS 62 HB3 0.11 0.06 -0.32 -0.04 2.97 2.78 1iizA1 SER 63 H 0.02 0.56 0.39 -0.55 8.46 8.89 1iizA1 SER 63 HA 0.02 0.18 0.71 -0.75 4.49 4.65 1iizA1 SER 63 HB2 0.02 0.08 -0.09 -0.04 3.95 3.91 1iizA1 SER 63 HB3 0.01 -0.09 -0.08 -0.04 3.93 3.73 1iizA1 LYS 64 H 0.01 0.23 0.20 -0.55 8.42 8.30 1iizA1 LYS 64 HA -0.03 0.07 0.63 -0.75 4.32 4.24 1iizA1 LYS 64 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 1iizA1 LYS 64 HB3 0.05 0.03 0.10 -0.04 1.79 1.93 1iizA1 LYS 64 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.47 1iizA1 LYS 64 HG3 0.04 0.05 0.11 -0.04 1.46 1.62 1iizA1 LYS 64 HD2 0.03 0.00 0.02 -0.04 1.69 1.71 1iizA1 LYS 64 HD3 0.07 0.02 0.01 -0.04 1.68 1.75 1iizA1 LYS 64 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1iizA1 LYS 64 HE3 0.08 -0.11 -0.02 -0.04 2.99 2.90 1iizA1 GLY 65 H 0.00 0.07 -0.08 -0.55 8.43 7.87 1iizA1 GLY 65 HA2 0.01 0.22 0.85 -0.51 4.01 4.57 1iizA1 GLY 65 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 1iizA1 SER 66 H -0.00 0.24 0.00 -0.55 8.46 8.16 1iizA1 SER 66 HA -0.00 -0.02 0.30 -0.75 4.49 4.01 1iizA1 SER 66 HB2 0.00 0.08 -0.14 -0.04 3.95 3.85 1iizA1 SER 66 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1iizA1 THR 67 H 0.00 1.31 0.78 -0.55 8.28 9.83 1iizA1 THR 67 HA 0.01 0.14 0.78 -0.75 4.39 4.57 1iizA1 THR 67 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1iizA1 THR 67 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1iizA1 PRO 68 HA 0.02 -0.31 -0.04 -0.51 4.44 3.60 1iizA1 PRO 68 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 1iizA1 PRO 68 HB3 0.02 0.25 -0.22 -0.04 2.02 2.03 1iizA1 PRO 68 HG2 0.01 0.05 0.06 -0.04 2.03 2.12 1iizA1 PRO 68 HG3 0.01 -0.03 0.06 -0.04 2.03 2.04 1iizA1 PRO 68 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 1iizA1 PRO 68 HD3 0.01 0.23 0.26 -0.04 3.65 4.11 1iizA1 GLY 69 H 0.03 0.03 -0.56 -0.55 8.43 7.38 1iizA1 GLY 69 HA2 0.03 -0.01 0.22 -0.51 4.01 3.74 1iizA1 GLY 69 HA3 0.05 -0.02 0.47 -0.51 4.01 4.01 1iizA1 LYS 70 H 0.07 0.01 -0.35 -0.55 8.42 7.60 1iizA1 LYS 70 HA 0.03 0.22 0.51 -0.75 4.32 4.32 1iizA1 LYS 70 HB2 0.04 0.01 -0.23 -0.04 1.87 1.66 1iizA1 LYS 70 HB3 -0.00 0.07 0.11 -0.04 1.79 1.93 1iizA1 LYS 70 HG2 0.01 0.10 -0.08 -0.04 1.46 1.44 1iizA1 LYS 70 HG3 0.01 0.04 -0.12 -0.04 1.46 1.35 1iizA1 LYS 70 HD2 0.04 -0.27 -0.41 -0.04 1.69 1.01 1iizA1 LYS 70 HD3 0.04 -0.04 -0.50 -0.04 1.68 1.15 1iizA1 LYS 70 HE2 0.01 -0.05 -0.08 -0.04 2.99 2.83 1iizA1 LYS 70 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 1iizA1 ASP 71 H 0.04 0.42 0.19 -0.55 8.40 8.50 1iizA1 ASP 71 HA 0.08 0.07 0.34 -0.75 4.63 4.36 1iizA1 ASP 71 HB2 0.30 0.03 0.18 -0.04 2.71 3.18 1iizA1 ASP 71 HB3 0.30 -0.00 0.05 -0.04 2.70 3.00 1iizA1 CYS 72 H 0.25 0.28 -0.20 -0.55 8.50 8.29 1iizA1 CYS 72 HA 0.13 0.20 0.74 -0.75 4.58 4.90 1iizA1 CYS 72 HB2 0.20 0.20 0.00 -0.04 2.97 3.33 1iizA1 CYS 72 HB3 0.10 -0.05 -0.02 -0.04 2.97 2.96 1iizA1 ASN 73 H 0.09 0.51 -0.54 -0.55 8.53 8.04 1iizA1 ASN 73 HA 0.05 0.29 0.00 -0.75 4.76 4.35 1iizA1 ASN 73 HB2 0.04 0.06 -0.14 -0.04 2.88 2.79 1iizA1 ASN 73 HB3 0.04 0.13 -0.25 -0.04 2.79 2.67 1iizA1 ASN 73 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 1iizA1 ASN 73 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1iizA1 VAL 74 H 0.07 0.10 -0.17 -0.55 8.24 7.69 1iizA1 VAL 74 HA 0.03 0.25 0.77 -0.75 4.13 4.42 1iizA1 VAL 74 HB 0.03 -0.05 0.01 -0.04 2.12 2.08 1iizA1 VAL 74 HG13 0.04 0.11 -0.28 -0.04 0.97 0.80 1iizA1 VAL 74 HG23 0.07 -0.03 -0.37 -0.04 0.95 0.58 1iizA1 THR 75 H 0.01 0.24 0.11 -0.55 8.28 8.09 1iizA1 THR 75 HA -0.02 0.17 0.55 -0.75 4.39 4.34 1iizA1 THR 75 HB -0.01 -0.02 0.04 -0.04 4.32 4.29 1iizA1 THR 75 HG23 -0.04 -0.09 -0.14 -0.04 1.22 0.91 1iizA1 CYS 76 H -0.13 0.82 0.16 -0.55 8.50 8.80 1iizA1 CYS 76 HA -0.19 0.07 0.30 -0.75 4.58 4.01 1iizA1 CYS 76 HB2 -0.64 0.04 -0.01 -0.04 2.97 2.33 1iizA1 CYS 76 HB3 -1.76 0.04 -0.07 -0.04 2.97 1.13 1iizA1 SER 77 H -0.13 0.11 -0.24 -0.55 8.46 7.66 1iizA1 SER 77 HA -0.04 0.16 0.33 -0.75 4.49 4.18 1iizA1 SER 77 HB2 -0.03 -0.04 -0.01 -0.04 3.95 3.83 1iizA1 SER 77 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 1iizA1 GLN 78 H -0.03 0.27 -0.58 -0.55 8.47 7.59 1iizA1 GLN 78 HA 0.02 0.08 0.47 -0.75 4.36 4.18 1iizA1 GLN 78 HB2 0.01 0.26 0.07 -0.04 2.15 2.46 1iizA1 GLN 78 HB3 0.03 -0.03 -0.02 -0.04 2.02 1.96 1iizA1 GLN 78 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 1iizA1 GLN 78 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.31 1iizA1 GLN 78 HE21 0.02 0.09 0.05 -0.04 6.97 7.09 1iizA1 GLN 78 HE22 0.02 -0.02 0.04 -0.04 7.69 7.68 1iizA1 LEU 79 H 0.01 0.49 -0.43 -0.55 8.37 7.89 1iizA1 LEU 79 HA 0.11 0.03 0.64 -0.75 4.35 4.38 1iizA1 LEU 79 HB2 0.13 0.14 -0.00 -0.04 1.64 1.86 1iizA1 LEU 79 HB3 0.18 -0.05 0.08 -0.04 1.64 1.81 1iizA1 LEU 79 HG 0.04 0.06 -0.09 -0.04 1.64 1.61 1iizA1 LEU 79 HD13 0.15 -0.01 -0.12 -0.04 0.93 0.91 1iizA1 LEU 79 HD23 0.10 -0.01 -0.25 -0.04 0.89 0.69 1iizA1 LEU 80 H 0.07 0.14 -0.63 -0.55 8.37 7.41 1iizA1 LEU 80 HA 0.11 0.42 0.98 -0.75 4.35 5.11 1iizA1 LEU 80 HB2 0.08 0.10 0.04 -0.04 1.64 1.81 1iizA1 LEU 80 HB3 0.09 -0.02 0.17 -0.04 1.64 1.85 1iizA1 LEU 80 HG 0.17 -0.02 -0.31 -0.04 1.64 1.44 1iizA1 LEU 80 HD13 0.19 -0.03 -0.05 -0.04 0.93 1.01 1iizA1 LEU 80 HD23 0.23 0.08 -0.04 -0.04 0.89 1.11 1iizA1 THR 81 H 0.06 0.07 -0.11 -0.55 8.28 7.75 1iizA1 THR 81 HA 0.04 0.11 0.47 -0.75 4.39 4.25 1iizA1 THR 81 HB 0.03 -0.22 0.18 -0.04 4.32 4.27 1iizA1 THR 81 HG23 0.03 0.00 0.08 -0.04 1.22 1.30 1iizA1 ASP 82 H 0.02 0.07 0.16 -0.55 8.40 8.11 1iizA1 ASP 82 HA 0.00 0.18 0.50 -0.75 4.63 4.56 1iizA1 ASP 82 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.76 1iizA1 ASP 82 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.60 1iizA1 ASP 83 H 0.03 0.03 -0.01 -0.55 8.40 7.90 1iizA1 ASP 83 HA 0.06 0.11 0.60 -0.75 4.63 4.65 1iizA1 ASP 83 HB2 0.03 0.07 0.09 -0.04 2.71 2.86 1iizA1 ASP 83 HB3 0.03 0.00 0.15 -0.04 2.70 2.85 1iizA1 ILE 84 H 0.09 0.19 0.10 -0.55 8.25 8.08 1iizA1 ILE 84 HA 0.10 0.26 0.81 -0.75 4.18 4.60 1iizA1 ILE 84 HB 0.10 -0.07 0.10 -0.04 1.89 1.98 1iizA1 ILE 84 HG12 0.09 0.03 0.03 -0.04 1.49 1.60 1iizA1 ILE 84 HG13 0.07 -0.01 -0.26 -0.04 1.21 0.97 1iizA1 ILE 84 HG23 0.11 0.09 -0.14 -0.04 0.93 0.95 1iizA1 ILE 84 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.61 1iizA1 THR 85 H 0.06 0.12 -0.24 -0.55 8.28 7.67 1iizA1 THR 85 HA 0.06 0.12 0.34 -0.75 4.39 4.15 1iizA1 THR 85 HB 0.04 -0.02 0.05 -0.04 4.32 4.35 1iizA1 THR 85 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 1iizA1 VAL 86 H 0.06 0.13 -0.16 -0.55 8.24 7.72 1iizA1 VAL 86 HA 0.03 0.12 0.44 -0.75 4.13 3.98 1iizA1 VAL 86 HB 0.06 0.06 0.05 -0.04 2.12 2.25 1iizA1 VAL 86 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 1iizA1 VAL 86 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 1iizA1 ALA 87 H 0.12 0.12 -0.20 -0.55 8.40 7.90 1iizA1 ALA 87 HA 0.15 0.04 0.33 -0.75 4.34 4.11 1iizA1 ALA 87 HB3 0.31 0.03 0.07 -0.04 1.41 1.77 1iizA1 SER 88 H 0.17 0.50 -0.34 -0.55 8.46 8.23 1iizA1 SER 88 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 1iizA1 SER 88 HB2 0.07 0.13 0.13 -0.04 3.95 4.24 1iizA1 SER 88 HB3 0.20 -0.00 -0.04 -0.04 3.93 4.04 1iizA1 THR 89 H -0.03 0.47 -0.00 -0.55 8.28 8.17 1iizA1 THR 89 HA -0.17 0.04 0.39 -0.75 4.39 3.90 1iizA1 THR 89 HB -0.05 -0.01 0.07 -0.04 4.32 4.28 1iizA1 THR 89 HG23 -0.04 0.05 0.09 -0.04 1.22 1.28 1iizA1 CYS 90 H -0.04 0.37 -0.43 -0.55 8.50 7.86 1iizA1 CYS 90 HA -0.05 0.07 0.45 -0.75 4.58 4.29 1iizA1 CYS 90 HB2 0.02 0.07 0.03 -0.04 2.97 3.05 1iizA1 CYS 90 HB3 0.01 0.12 0.10 -0.04 2.97 3.16 1iizA1 ALA 91 H -0.21 0.69 0.04 -0.55 8.40 8.37 1iizA1 ALA 91 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1iizA1 ALA 91 HB3 -0.95 0.01 0.09 -0.04 1.41 0.52 1iizA1 LYS 92 H -0.29 0.63 -0.31 -0.55 8.42 7.89 1iizA1 LYS 92 HA -0.06 -0.03 0.45 -0.75 4.32 3.94 1iizA1 LYS 92 HB2 -0.24 0.17 0.14 -0.04 1.87 1.91 1iizA1 LYS 92 HB3 -0.20 -0.05 0.00 -0.04 1.79 1.50 1iizA1 LYS 92 HG2 -0.91 -0.12 -0.02 -0.04 1.46 0.37 1iizA1 LYS 92 HG3 -0.89 0.19 -0.02 -0.04 1.46 0.70 1iizA1 LYS 92 HD2 -0.35 0.00 -0.05 -0.04 1.69 1.25 1iizA1 LYS 92 HD3 -0.37 -0.03 -0.03 -0.04 1.68 1.21 1iizA1 LYS 92 HE2 -0.96 -0.10 -0.26 -0.04 2.99 1.63 1iizA1 LYS 92 HE3 -0.97 -0.05 -0.19 -0.04 2.99 1.74 1iizA1 LYS 93 H -0.11 0.52 -0.11 -0.55 8.42 8.17 1iizA1 LYS 93 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 1iizA1 LYS 93 HB2 -0.02 0.03 0.15 -0.04 1.87 1.99 1iizA1 LYS 93 HB3 -0.09 0.16 0.23 -0.04 1.79 2.05 1iizA1 LYS 93 HG2 0.10 -0.04 -0.15 -0.04 1.46 1.33 1iizA1 LYS 93 HG3 0.06 -0.06 -0.20 -0.04 1.46 1.21 1iizA1 LYS 93 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 1iizA1 LYS 93 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 1iizA1 LYS 93 HE2 0.06 -0.04 -0.00 -0.04 2.99 2.96 1iizA1 LYS 93 HE3 0.09 0.24 0.05 -0.04 2.99 3.32 1iizA1 ILE 94 H -0.17 0.49 -0.32 -0.55 8.25 7.70 1iizA1 ILE 94 HA -0.39 0.01 0.44 -0.75 4.18 3.50 1iizA1 ILE 94 HB 0.03 0.16 0.10 -0.04 1.89 2.15 1iizA1 ILE 94 HG12 -2.49 -0.08 -0.04 -0.04 1.49 -1.16 1iizA1 ILE 94 HG13 -0.67 0.32 0.01 -0.04 1.21 0.83 1iizA1 ILE 94 HG23 -0.70 -0.02 -0.08 -0.04 0.93 0.09 1iizA1 ILE 94 HD13 -0.61 -0.04 -0.09 -0.04 0.88 0.11 1iizA1 TYR 95 H 0.22 0.48 -0.09 -0.55 8.29 8.35 1iizA1 TYR 95 HA -0.10 0.19 0.48 -0.75 4.56 4.37 1iizA1 TYR 95 HB2 0.10 0.03 0.11 -0.04 3.06 3.26 1iizA1 TYR 95 HB3 0.07 0.12 0.19 -0.04 2.98 3.32 1iizA1 TYR 95 HD2 -0.72 0.08 -0.23 -0.04 7.15 6.24 1iizA1 TYR 95 HE2 -0.82 -0.03 -0.05 -0.04 6.85 5.92 1iizA1 LYS 96 H 0.04 0.64 -0.12 -0.55 8.42 8.43 1iizA1 LYS 96 HA -0.13 -0.04 0.32 -0.75 4.32 3.71 1iizA1 LYS 96 HB2 -0.02 0.12 0.02 -0.04 1.87 1.95 1iizA1 LYS 96 HB3 -0.03 -0.07 0.09 -0.04 1.79 1.75 1iizA1 LYS 96 HG2 0.02 0.56 0.08 -0.04 1.46 2.08 1iizA1 LYS 96 HG3 -0.01 -0.07 -0.04 -0.04 1.46 1.29 1iizA1 LYS 96 HD2 0.03 -0.05 0.00 -0.04 1.69 1.64 1iizA1 LYS 96 HD3 0.16 -0.09 -0.01 -0.04 1.68 1.70 1iizA1 LYS 96 HE2 0.04 0.05 0.04 -0.04 2.99 3.07 1iizA1 LYS 96 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 1iizA1 ARG 97 H -0.08 0.24 -0.68 -0.55 8.46 7.38 1iizA1 ARG 97 HA -0.06 0.16 0.93 -0.75 4.34 4.61 1iizA1 ARG 97 HB2 0.10 0.02 0.16 -0.04 1.90 2.15 1iizA1 ARG 97 HB3 0.04 -0.07 0.03 -0.04 1.80 1.76 1iizA1 ARG 97 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.52 1iizA1 ARG 97 HG3 0.05 0.30 0.03 -0.04 1.67 2.02 1iizA1 ARG 97 HD2 0.35 -0.04 -0.02 -0.04 3.22 3.47 1iizA1 ARG 97 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.21 1iizA1 THR 98 H -0.11 0.65 0.22 -0.55 8.28 8.49 1iizA1 THR 98 HA -0.11 0.22 0.93 -0.75 4.39 4.68 1iizA1 THR 98 HB -0.01 0.01 -0.03 -0.04 4.32 4.24 1iizA1 THR 98 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.13 1iizA1 LYS 99 H -0.47 0.61 0.02 -0.55 8.42 8.03 1iizA1 LYS 99 HA -1.46 0.11 0.39 -0.75 4.32 2.60 1iizA1 LYS 99 HB2 -0.27 0.14 -0.25 -0.04 1.87 1.45 1iizA1 LYS 99 HB3 -0.36 -0.44 0.34 -0.04 1.79 1.29 1iizA1 LYS 99 HG2 -0.22 -0.01 -0.00 -0.04 1.46 1.18 1iizA1 LYS 99 HG3 -0.61 -0.02 0.04 -0.04 1.46 0.84 1iizA1 LYS 99 HD2 -0.67 0.23 -0.04 -0.04 1.69 1.17 1iizA1 LYS 99 HD3 -0.29 0.01 -0.20 -0.04 1.68 1.16 1iizA1 LYS 99 HE2 -0.22 0.08 -0.04 -0.04 2.99 2.76 1iizA1 LYS 99 HE3 -0.16 -0.04 -0.03 -0.04 2.99 2.71 1iizA1 PHE 100 H -0.39 0.16 0.21 -0.55 8.34 7.77 1iizA1 PHE 100 HA 0.26 0.17 0.79 -0.75 4.62 5.08 1iizA1 PHE 100 HB2 -2.18 0.05 0.03 -0.04 3.15 1.02 1iizA1 PHE 100 HB3 -1.34 -0.01 0.11 -0.04 3.06 1.77 1iizA1 PHE 100 HD2 -0.87 0.02 -0.00 -0.04 7.28 6.39 1iizA1 PHE 100 HE2 -1.69 0.00 -0.05 -0.04 7.38 5.60 1iizA1 PHE 100 HZ -1.55 -0.03 -0.05 -0.04 7.32 5.65 1iizA1 ASP 101 H -0.07 0.29 0.04 -0.55 8.40 8.11 1iizA1 ASP 101 HA 0.24 0.04 0.30 -0.75 4.63 4.46 1iizA1 ASP 101 HB2 -0.01 0.19 0.06 -0.04 2.71 2.92 1iizA1 ASP 101 HB3 0.07 -0.03 0.07 -0.04 2.70 2.78 1iizA1 ALA 102 H -0.06 0.11 -0.79 -0.55 8.40 7.11 1iizA1 ALA 102 HA -0.11 0.06 0.42 -0.75 4.34 3.95 1iizA1 ALA 102 HB3 -0.80 -0.00 -0.03 -0.04 1.41 0.54 1iizA1 TRP 103 H 0.39 0.35 -0.15 -0.55 7.97 8.01 1iizA1 TRP 103 HA 0.17 0.13 0.82 -0.75 4.62 4.98 1iizA1 TRP 103 HB2 0.24 0.04 0.22 -0.04 3.23 3.69 1iizA1 TRP 103 HB3 0.22 -0.12 0.06 -0.04 3.23 3.35 1iizA1 TRP 103 HD1 0.17 0.01 0.04 -0.04 7.22 7.40 1iizA1 TRP 103 HE1 0.18 0.40 -0.02 -0.04 10.20 10.72 1iizA1 TRP 103 HE3 0.07 -0.03 0.14 -0.04 7.59 7.74 1iizA1 TRP 103 HZ2 -0.00 -0.04 -0.02 -0.04 7.44 7.34 1iizA1 TRP 103 HZ3 -0.13 0.24 0.03 -0.04 7.13 7.23 1iizA1 TRP 103 HH2 0.01 0.08 0.03 -0.04 7.19 7.27 1iizA1 SER 104 H 0.23 0.28 0.21 -0.55 8.46 8.62 1iizA1 SER 104 HA 0.21 0.10 0.34 -0.75 4.49 4.38 1iizA1 SER 104 HB2 0.13 0.06 0.14 -0.04 3.95 4.24 1iizA1 SER 104 HB3 0.16 0.01 0.08 -0.04 3.93 4.14 1iizA1 GLY 105 H 0.32 0.09 -0.27 -0.55 8.43 8.03 1iizA1 GLY 105 HA2 0.25 0.11 0.37 -0.51 4.01 4.23 1iizA1 GLY 105 HA3 0.22 0.15 0.15 -0.51 4.01 4.02 1iizA1 TRP 106 H 0.49 0.20 -0.28 -0.55 7.97 7.83 1iizA1 TRP 106 HA 0.00 0.05 0.38 -0.75 4.62 4.30 1iizA1 TRP 106 HB2 -0.00 -0.07 0.09 -0.04 3.23 3.21 1iizA1 TRP 106 HB3 0.21 0.28 0.14 -0.04 3.23 3.82 1iizA1 TRP 106 HD1 -0.47 0.03 0.04 -0.04 7.22 6.78 1iizA1 TRP 106 HE1 -0.55 -0.05 0.03 -0.04 10.20 9.58 1iizA1 TRP 106 HE3 0.15 0.14 -0.36 -0.04 7.59 7.48 1iizA1 TRP 106 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.32 1iizA1 TRP 106 HZ3 0.09 0.01 -0.15 -0.04 7.13 7.04 1iizA1 TRP 106 HH2 0.07 0.00 -0.05 -0.04 7.19 7.16 1iizA1 ASP 107 H 0.40 0.44 -0.12 -0.55 8.40 8.57 1iizA1 ASP 107 HA -0.16 0.02 0.30 -0.75 4.63 4.04 1iizA1 ASP 107 HB2 0.22 0.01 0.08 -0.04 2.71 2.98 1iizA1 ASP 107 HB3 0.09 -0.01 -0.05 -0.04 2.70 2.69 1iizA1 ASN 108 H 0.01 0.23 -0.59 -0.55 8.53 7.63 1iizA1 ASN 108 HA -0.16 0.16 0.87 -0.75 4.76 4.88 1iizA1 ASN 108 HB2 -0.01 0.02 0.02 -0.04 2.88 2.87 1iizA1 ASN 108 HB3 -0.02 0.04 0.09 -0.04 2.79 2.86 1iizA1 ASN 108 HD21 -0.08 -0.04 -0.01 -0.04 7.03 6.86 1iizA1 ASN 108 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.64 1iizA1 HIS 109 H 0.01 0.58 0.10 -0.55 8.41 8.55 1iizA1 HIS 109 HA -0.09 0.22 1.01 -0.75 4.63 5.01 1iizA1 HIS 109 HB2 -0.05 0.10 0.08 -0.04 3.26 3.34 1iizA1 HIS 109 HB3 -0.05 -0.04 0.16 -0.04 3.20 3.22 1iizA1 HIS 109 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 1iizA1 HIS 109 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1iizA1 CYS 110 H -0.44 0.40 -0.19 -0.55 8.50 7.72 1iizA1 CYS 110 HA -0.26 0.25 0.89 -0.75 4.58 4.70 1iizA1 CYS 110 HB2 -1.60 0.15 0.12 -0.04 2.97 1.61 1iizA1 CYS 110 HB3 -0.47 -0.09 0.13 -0.04 2.97 2.49 1iizA1 ASN 111 H -0.41 0.20 -0.27 -0.55 8.53 7.51 1iizA1 ASN 111 HA -0.51 0.19 0.87 -0.75 4.76 4.56 1iizA1 ASN 111 HB2 -0.52 0.07 -0.03 -0.04 2.88 2.36 1iizA1 ASN 111 HB3 -0.63 -0.04 0.09 -0.04 2.79 2.17 1iizA1 ASN 111 HD21 -0.28 -0.07 0.05 -0.04 7.03 6.69 1iizA1 ASN 111 HD22 -0.28 0.07 0.03 -0.04 7.74 7.52 1iizA1 HIS 112 H -0.20 0.19 -0.33 -0.55 8.41 7.53 1iizA1 HIS 112 HA -0.07 0.10 0.75 -0.75 4.63 4.67 1iizA1 HIS 112 HB2 -0.07 0.04 0.12 -0.04 3.26 3.30 1iizA1 HIS 112 HB3 -0.05 -0.01 0.07 -0.04 3.20 3.17 1iizA1 HIS 112 HD2 -0.05 -0.02 0.03 -0.04 6.97 6.89 1iizA1 HIS 112 HE1 -0.08 0.01 -0.05 -0.04 7.75 7.59 1iizA1 SER 113 H -0.03 0.10 -0.14 -0.55 8.46 7.85 1iizA1 SER 113 HA -0.01 -0.08 0.34 -0.75 4.49 3.98 1iizA1 SER 113 HB2 0.02 -0.06 -0.10 -0.04 3.95 3.77 1iizA1 SER 113 HB3 0.01 0.14 -0.03 -0.04 3.93 4.01 1iizA1 ASN 114 H -0.01 0.01 0.06 -0.55 8.53 8.04 1iizA1 ASN 114 HA -0.03 0.22 0.62 -0.75 4.76 4.82 1iizA1 ASN 114 HB2 -0.01 0.05 0.02 -0.04 2.88 2.91 1iizA1 ASN 114 HB3 -0.02 0.12 0.10 -0.04 2.79 2.95 1iizA1 ASN 114 HD21 -0.03 0.04 -0.15 -0.04 7.03 6.85 1iizA1 ASN 114 HD22 -0.07 0.11 -0.25 -0.04 7.74 7.49 1iizA1 PRO 115 HA -0.01 0.12 0.52 -0.51 4.44 4.57 1iizA1 PRO 115 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 1iizA1 PRO 115 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 1iizA1 PRO 115 HG2 -0.01 -0.06 -0.10 -0.04 2.03 1.82 1iizA1 PRO 115 HG3 -0.02 0.03 -0.06 -0.04 2.03 1.94 1iizA1 PRO 115 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 1iizA1 PRO 115 HD3 -0.02 0.18 0.13 -0.04 3.65 3.90 1iizA1 ASP 116 H -0.00 0.17 0.13 -0.55 8.40 8.16 1iizA1 ASP 116 HA 0.00 0.10 0.75 -0.75 4.63 4.73 1iizA1 ASP 116 HB2 0.00 -0.04 0.07 -0.04 2.71 2.70 1iizA1 ASP 116 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 1iizA1 ILE 117 H 0.00 0.14 0.11 -0.55 8.25 7.95 1iizA1 ILE 117 HA -0.01 0.18 0.54 -0.75 4.18 4.14 1iizA1 ILE 117 HB -0.00 -0.03 0.04 -0.04 1.89 1.86 1iizA1 ILE 117 HG12 0.01 0.00 0.09 -0.04 1.49 1.56 1iizA1 ILE 117 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1iizA1 ILE 117 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 1iizA1 ILE 117 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1iizA1 SER 118 H 0.00 0.07 -0.12 -0.55 8.46 7.87 1iizA1 SER 118 HA -0.00 0.09 0.70 -0.75 4.49 4.53 1iizA1 SER 118 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 1iizA1 SER 118 HB3 0.00 0.00 0.08 -0.04 3.93 3.98 1iizA1 SER 119 H -0.00 0.27 0.24 -0.55 8.46 8.43 1iizA1 SER 119 HA -0.00 0.02 0.31 -0.75 4.49 4.06 1iizA1 SER 119 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 1iizA1 SER 119 HB3 -0.00 0.15 0.39 -0.04 3.93 4.43 1iizA1 CYS 120 H -0.01 0.18 0.19 -0.55 8.50 8.32 1iizA1 CYS 120 HA -0.01 0.19 0.63 -0.75 4.58 4.64 1iizA1 CYS 120 HB2 -0.01 0.19 0.17 -0.04 2.97 3.28 1iizA1 CYS 120 HB3 -0.01 -0.01 0.11 -0.04 2.97 3.02