============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 4 0.840 -2.301 -2.437 6.076 -99.200 -91.000 TYR 16 0.840 -5.039 -15.479 -1.739 -99.200 -91.000 PHE 23 1.000 1.435 -7.547 -8.930 -99.200 -91.000 TRP 30 1.040 4.837 3.424 -8.876 -99.200 -91.000 TRP6 30 1.020 5.769 1.482 -9.937 -99.200 -91.000 HIS 32 0.900 14.343 7.477 -2.442 -99.200 -91.000 TYR 37 0.840 12.098 -3.138 4.157 -99.200 -91.000 TYR 39 0.840 6.046 -4.454 5.603 -99.200 -91.000 TYR 41 0.840 3.570 -8.825 7.887 -99.200 -91.000 PHE 43 1.000 -4.426 -12.969 3.719 -99.200 -91.000 TYR 46 0.840 1.537 -1.938 7.547 -99.200 -91.000 TRP 57 1.040 -7.694 0.813 1.825 -99.200 -91.000 TRP6 57 1.020 -8.856 -0.423 3.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3cA17 LYS 1 HA -0.00 -0.08 0.19 -0.75 4.32 3.67 1b3cA17 LYS 1 HB2 -0.01 -0.04 -0.04 -0.04 1.87 1.74 1b3cA17 LYS 1 HB3 -0.02 0.03 -0.14 -0.04 1.79 1.62 1b3cA17 LYS 1 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 1b3cA17 LYS 1 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1b3cA17 LYS 1 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1b3cA17 LYS 1 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1b3cA17 LYS 1 HE2 -0.00 0.12 -0.11 -0.04 2.99 2.96 1b3cA17 LYS 1 HE3 -0.01 -0.03 -0.25 -0.04 2.99 2.66 1b3cA17 ASP 2 H -0.01 0.11 0.12 -0.55 8.40 8.08 1b3cA17 ASP 2 HA -0.27 0.22 1.09 -0.75 4.63 4.92 1b3cA17 ASP 2 HB2 0.11 -0.04 0.04 -0.04 2.71 2.77 1b3cA17 ASP 2 HB3 -0.38 0.05 0.09 -0.04 2.70 2.43 1b3cA17 GLY 3 H -0.79 0.49 0.36 -0.55 8.43 7.94 1b3cA17 GLY 3 HA2 0.13 0.08 0.47 -0.51 4.01 4.19 1b3cA17 GLY 3 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 1b3cA17 TYR 4 H 0.36 0.31 0.18 -0.55 8.29 8.58 1b3cA17 TYR 4 HA 0.11 0.27 1.12 -0.75 4.56 5.30 1b3cA17 TYR 4 HB2 0.32 0.08 0.14 -0.04 3.06 3.56 1b3cA17 TYR 4 HB3 0.09 -0.01 0.05 -0.04 2.98 3.06 1b3cA17 TYR 4 HD2 0.17 0.04 -0.14 -0.04 7.15 7.17 1b3cA17 TYR 4 HE2 -0.05 0.10 -0.11 -0.04 6.85 6.74 1b3cA17 LEU 5 H 0.05 0.20 0.12 -0.55 8.37 8.19 1b3cA17 LEU 5 HA 0.10 0.17 0.65 -0.75 4.35 4.52 1b3cA17 LEU 5 HB2 -0.04 -0.11 0.04 -0.04 1.64 1.49 1b3cA17 LEU 5 HB3 -0.00 0.10 -0.07 -0.04 1.64 1.63 1b3cA17 LEU 5 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 1b3cA17 LEU 5 HD13 -0.10 -0.00 -0.11 -0.04 0.93 0.68 1b3cA17 LEU 5 HD23 0.02 0.10 0.04 -0.04 0.89 1.01 1b3cA17 VAL 6 H 0.13 0.17 0.09 -0.55 8.24 8.08 1b3cA17 VAL 6 HA 0.25 0.12 0.75 -0.75 4.13 4.50 1b3cA17 VAL 6 HB 0.28 0.20 0.06 -0.04 2.12 2.62 1b3cA17 VAL 6 HG13 0.35 -0.04 -0.33 -0.04 0.97 0.91 1b3cA17 VAL 6 HG23 0.11 -0.00 -0.17 -0.04 0.95 0.85 1b3cA17 GLU 7 H 0.16 0.50 -0.01 -0.55 8.60 8.70 1b3cA17 GLU 7 HA 0.07 0.22 0.78 -0.75 4.29 4.60 1b3cA17 GLU 7 HB2 0.09 -0.09 -0.08 -0.04 2.09 1.96 1b3cA17 GLU 7 HB3 0.06 -0.12 0.06 -0.04 1.99 1.95 1b3cA17 GLU 7 HG2 0.04 0.03 -0.36 -0.04 2.34 2.01 1b3cA17 GLU 7 HG3 0.06 0.10 -0.52 -0.04 2.34 1.93 1b3cA17 LYS 8 H 0.06 0.16 0.11 -0.55 8.42 8.20 1b3cA17 LYS 8 HA 0.06 0.12 0.35 -0.75 4.32 4.10 1b3cA17 LYS 8 HB2 0.05 -0.05 0.19 -0.04 1.87 2.03 1b3cA17 LYS 8 HB3 0.04 0.04 -0.00 -0.04 1.79 1.83 1b3cA17 LYS 8 HG2 0.06 0.03 0.06 -0.04 1.46 1.56 1b3cA17 LYS 8 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 1b3cA17 LYS 8 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1b3cA17 LYS 8 HD3 0.04 0.03 0.03 -0.04 1.68 1.73 1b3cA17 LYS 8 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 1b3cA17 LYS 8 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1b3cA17 THR 9 H 0.06 0.03 -0.15 -0.55 8.28 7.67 1b3cA17 THR 9 HA 0.04 0.11 0.39 -0.75 4.39 4.17 1b3cA17 THR 9 HB 0.05 0.05 0.07 -0.04 4.32 4.45 1b3cA17 THR 9 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 1b3cA17 GLY 10 H 0.08 0.21 -0.80 -0.55 8.43 7.38 1b3cA17 GLY 10 HA2 0.10 0.07 0.31 -0.51 4.01 3.97 1b3cA17 GLY 10 HA3 0.07 0.23 0.77 -0.51 4.01 4.57 1b3cA17 CYS 11 H 0.12 -0.02 -0.43 -0.55 8.50 7.62 1b3cA17 CYS 11 HA 0.32 0.06 0.38 -0.75 4.58 4.58 1b3cA17 CYS 11 HB2 0.10 0.00 0.01 -0.04 2.97 3.05 1b3cA17 CYS 11 HB3 0.13 -0.02 0.15 -0.04 2.97 3.19 1b3cA17 LYS 12 H 0.16 0.07 0.14 -0.55 8.42 8.23 1b3cA17 LYS 12 HA -0.11 0.27 0.70 -0.75 4.32 4.42 1b3cA17 LYS 12 HB2 -0.83 -0.04 0.17 -0.04 1.87 1.13 1b3cA17 LYS 12 HB3 -1.44 0.05 0.09 -0.04 1.79 0.46 1b3cA17 LYS 12 HG2 -0.10 -0.06 0.08 -0.04 1.46 1.34 1b3cA17 LYS 12 HG3 -0.23 -0.12 -0.17 -0.04 1.46 0.90 1b3cA17 LYS 12 HD2 -0.70 0.08 0.04 -0.04 1.69 1.06 1b3cA17 LYS 12 HD3 -0.64 0.03 0.05 -0.04 1.68 1.08 1b3cA17 LYS 12 HE2 -0.06 0.01 0.03 -0.04 2.99 2.92 1b3cA17 LYS 12 HE3 -0.12 -0.09 0.02 -0.04 2.99 2.75 1b3cA17 LYS 13 H -0.20 0.16 0.05 -0.55 8.42 7.88 1b3cA17 LYS 13 HA 0.01 0.18 0.74 -0.75 4.32 4.49 1b3cA17 LYS 13 HB2 -0.00 0.09 -0.30 -0.04 1.87 1.62 1b3cA17 LYS 13 HB3 -0.01 -0.11 0.13 -0.04 1.79 1.75 1b3cA17 LYS 13 HG2 0.08 0.09 -0.07 -0.04 1.46 1.52 1b3cA17 LYS 13 HG3 0.03 0.02 -0.07 -0.04 1.46 1.39 1b3cA17 LYS 13 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1b3cA17 LYS 13 HD3 0.09 -0.02 -0.18 -0.04 1.68 1.54 1b3cA17 LYS 13 HE2 0.28 -0.15 -0.19 -0.04 2.99 2.90 1b3cA17 LYS 13 HE3 0.30 0.05 -0.12 -0.04 2.99 3.18 1b3cA17 THR 14 H -0.03 0.11 -0.04 -0.55 8.28 7.78 1b3cA17 THR 14 HA 0.02 0.25 0.05 -0.75 4.39 3.96 1b3cA17 THR 14 HB 0.04 -0.06 0.06 -0.04 4.32 4.32 1b3cA17 THR 14 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.25 1b3cA17 CYS 15 H 0.15 0.09 -0.07 -0.55 8.50 8.12 1b3cA17 CYS 15 HA 0.18 0.18 0.69 -0.75 4.58 4.88 1b3cA17 CYS 15 HB2 0.07 -0.07 -0.07 -0.04 2.97 2.86 1b3cA17 CYS 15 HB3 0.09 0.15 -0.32 -0.04 2.97 2.85 1b3cA17 TYR 16 H 0.26 0.10 0.10 -0.55 8.29 8.20 1b3cA17 TYR 16 HA 0.19 0.20 0.78 -0.75 4.56 4.96 1b3cA17 TYR 16 HB2 0.01 -0.04 0.15 -0.04 3.06 3.14 1b3cA17 TYR 16 HB3 0.03 0.05 -0.01 -0.04 2.98 3.02 1b3cA17 TYR 16 HD2 0.08 -0.08 -0.24 -0.04 7.15 6.87 1b3cA17 TYR 16 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1b3cA17 LYS 17 H 0.09 -0.01 0.05 -0.55 8.42 8.00 1b3cA17 LYS 17 HA -0.01 0.13 0.49 -0.75 4.32 4.17 1b3cA17 LYS 17 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 1b3cA17 LYS 17 HB3 -0.00 -0.07 0.21 -0.04 1.79 1.89 1b3cA17 LYS 17 HG2 -0.00 0.06 0.00 -0.04 1.46 1.47 1b3cA17 LYS 17 HG3 -0.01 0.10 0.01 -0.04 1.46 1.52 1b3cA17 LYS 17 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1b3cA17 LYS 17 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1b3cA17 LYS 17 HE2 -0.03 -0.06 0.05 -0.04 2.99 2.91 1b3cA17 LYS 17 HE3 -0.03 -0.03 0.06 -0.04 2.99 2.95 1b3cA17 LEU 18 H -0.16 0.46 0.17 -0.55 8.37 8.29 1b3cA17 LEU 18 HA -0.13 -0.13 0.25 -0.75 4.35 3.59 1b3cA17 LEU 18 HB2 -0.27 0.02 0.15 -0.04 1.64 1.50 1b3cA17 LEU 18 HB3 -0.40 0.03 0.06 -0.04 1.64 1.29 1b3cA17 LEU 18 HG -0.55 0.20 -0.01 -0.04 1.64 1.25 1b3cA17 LEU 18 HD13 -0.84 0.00 0.08 -0.04 0.93 0.13 1b3cA17 LEU 18 HD23 -0.50 -0.04 -0.12 -0.04 0.89 0.20 1b3cA17 GLY 19 H 0.10 0.40 0.37 -0.55 8.43 8.76 1b3cA17 GLY 19 HA2 0.27 -0.04 0.43 -0.51 4.01 4.17 1b3cA17 GLY 19 HA3 0.11 0.15 0.52 -0.51 4.01 4.29 1b3cA17 GLU 20 H 0.10 0.16 0.16 -0.55 8.60 8.47 1b3cA17 GLU 20 HA 0.02 0.05 0.32 -0.75 4.29 3.93 1b3cA17 GLU 20 HB2 0.02 -0.01 0.19 -0.04 2.09 2.24 1b3cA17 GLU 20 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1b3cA17 GLU 20 HG2 0.02 0.39 -0.38 -0.04 2.34 2.32 1b3cA17 GLU 20 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.25 1b3cA17 ASN 21 H 0.06 -0.16 -0.56 -0.55 8.53 7.32 1b3cA17 ASN 21 HA 0.03 0.19 0.72 -0.75 4.76 4.95 1b3cA17 ASN 21 HB2 0.04 0.31 0.11 -0.04 2.88 3.30 1b3cA17 ASN 21 HB3 0.05 -0.20 0.19 -0.04 2.79 2.79 1b3cA17 ASN 21 HD21 0.02 0.25 -0.11 -0.04 7.03 7.15 1b3cA17 ASN 21 HD22 0.03 -0.11 -0.01 -0.04 7.74 7.60 1b3cA17 ASP 22 H 0.03 0.45 0.12 -0.55 8.40 8.46 1b3cA17 ASP 22 HA -0.01 0.05 0.25 -0.75 4.63 4.17 1b3cA17 ASP 22 HB2 0.08 -0.03 0.13 -0.04 2.71 2.84 1b3cA17 ASP 22 HB3 0.06 0.04 -0.01 -0.04 2.70 2.76 1b3cA17 PHE 23 H 0.22 0.07 -0.42 -0.55 8.34 7.66 1b3cA17 PHE 23 HA -0.04 0.06 0.30 -0.75 4.62 4.19 1b3cA17 PHE 23 HB2 -0.01 -0.05 0.05 -0.04 3.15 3.10 1b3cA17 PHE 23 HB3 -0.02 0.04 -0.04 -0.04 3.06 2.99 1b3cA17 PHE 23 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1b3cA17 PHE 23 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1b3cA17 PHE 23 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1b3cA17 CYS 24 H 0.10 0.17 -0.18 -0.55 8.50 8.05 1b3cA17 CYS 24 HA -0.09 0.06 0.32 -0.75 4.58 4.11 1b3cA17 CYS 24 HB2 0.01 -0.04 0.04 -0.04 2.97 2.94 1b3cA17 CYS 24 HB3 -0.05 -0.01 -0.05 -0.04 2.97 2.82 1b3cA17 ASN 25 H -0.09 0.31 -0.24 -0.55 8.53 7.96 1b3cA17 ASN 25 HA -0.21 0.01 0.22 -0.75 4.76 4.02 1b3cA17 ASN 25 HB2 -0.10 0.05 0.08 -0.04 2.88 2.86 1b3cA17 ASN 25 HB3 -0.15 0.01 -0.07 -0.04 2.79 2.55 1b3cA17 ASN 25 HD21 -0.23 0.45 0.15 -0.04 7.03 7.36 1b3cA17 ASN 25 HD22 -0.21 -0.05 0.04 -0.04 7.74 7.48 1b3cA17 ARG 26 H -0.21 0.81 -0.22 -0.55 8.46 8.29 1b3cA17 ARG 26 HA -0.48 -0.05 0.34 -0.75 4.34 3.39 1b3cA17 ARG 26 HB2 -0.18 0.14 0.11 -0.04 1.90 1.92 1b3cA17 ARG 26 HB3 -0.39 0.03 0.02 -0.04 1.80 1.43 1b3cA17 ARG 26 HG2 0.10 -0.01 0.04 -0.04 1.67 1.75 1b3cA17 ARG 26 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 1b3cA17 ARG 26 HD2 0.13 -0.03 -0.02 -0.04 3.22 3.26 1b3cA17 ARG 26 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 1b3cA17 GLU 27 H -0.49 0.43 -0.28 -0.55 8.60 7.71 1b3cA17 GLU 27 HA -1.01 0.01 0.49 -0.75 4.29 3.03 1b3cA17 GLU 27 HB2 -0.30 0.10 0.20 -0.04 2.09 2.05 1b3cA17 GLU 27 HB3 -0.24 -0.00 -0.05 -0.04 1.99 1.66 1b3cA17 GLU 27 HG2 -0.19 -0.04 -0.02 -0.04 2.34 2.06 1b3cA17 GLU 27 HG3 -0.13 -0.05 -0.02 -0.04 2.34 2.10 1b3cA17 CYS 28 H -0.40 0.60 -0.03 -0.55 8.50 8.12 1b3cA17 CYS 28 HA -0.24 0.06 0.42 -0.75 4.58 4.06 1b3cA17 CYS 28 HB2 -0.23 -0.01 -0.05 -0.04 2.97 2.64 1b3cA17 CYS 28 HB3 -0.22 -0.02 -0.04 -0.04 2.97 2.65 1b3cA17 LYS 29 H -0.72 0.16 -0.96 -0.55 8.42 6.34 1b3cA17 LYS 29 HA -0.17 0.08 0.70 -0.75 4.32 4.18 1b3cA17 LYS 29 HB2 -0.44 0.25 0.11 -0.04 1.87 1.75 1b3cA17 LYS 29 HB3 -0.06 -0.11 0.09 -0.04 1.79 1.67 1b3cA17 LYS 29 HG2 -0.18 -0.01 -0.17 -0.04 1.46 1.06 1b3cA17 LYS 29 HG3 -0.13 -0.11 -0.15 -0.04 1.46 1.03 1b3cA17 LYS 29 HD2 -0.06 -0.07 -0.08 -0.04 1.69 1.44 1b3cA17 LYS 29 HD3 -0.04 0.05 -0.15 -0.04 1.68 1.50 1b3cA17 LYS 29 HE2 -0.16 0.10 -0.02 -0.04 2.99 2.87 1b3cA17 LYS 29 HE3 -0.15 -0.01 -0.05 -0.04 2.99 2.74 1b3cA17 TRP 30 H 0.19 0.14 0.09 -0.55 7.97 7.85 1b3cA17 TRP 30 HA -0.02 -0.06 0.38 -0.75 4.62 4.17 1b3cA17 TRP 30 HB2 -0.03 0.18 -0.28 -0.04 3.23 3.06 1b3cA17 TRP 30 HB3 -0.01 -0.06 0.11 -0.04 3.23 3.23 1b3cA17 TRP 30 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1b3cA17 TRP 30 HE1 -0.04 -0.09 0.04 -0.04 10.20 10.06 1b3cA17 TRP 30 HE3 -0.03 -0.10 0.21 -0.04 7.59 7.63 1b3cA17 TRP 30 HZ2 -0.09 -0.09 -0.07 -0.04 7.44 7.15 1b3cA17 TRP 30 HZ3 -0.04 -0.09 0.07 -0.04 7.13 7.03 1b3cA17 TRP 30 HH2 -0.07 -0.10 -0.02 -0.04 7.19 6.96 1b3cA17 LYS 31 H 0.28 0.14 0.30 -0.55 8.42 8.59 1b3cA17 LYS 31 HA 0.14 0.09 0.89 -0.75 4.32 4.68 1b3cA17 LYS 31 HB2 0.13 -0.01 0.09 -0.04 1.87 2.04 1b3cA17 LYS 31 HB3 0.11 0.05 0.04 -0.04 1.79 1.95 1b3cA17 LYS 31 HG2 0.09 -0.01 0.04 -0.04 1.46 1.54 1b3cA17 LYS 31 HG3 0.08 -0.04 -0.17 -0.04 1.46 1.29 1b3cA17 LYS 31 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 1b3cA17 LYS 31 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 1b3cA17 LYS 31 HE2 0.06 -0.01 0.03 -0.04 2.99 3.03 1b3cA17 LYS 31 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 1b3cA17 HIS 32 H 0.24 0.05 0.13 -0.55 8.41 8.29 1b3cA17 HIS 32 HA 0.03 -0.01 0.44 -0.75 4.63 4.33 1b3cA17 HIS 32 HB2 0.03 -0.01 0.19 -0.04 3.26 3.43 1b3cA17 HIS 32 HB3 0.02 0.01 -0.02 -0.04 3.20 3.16 1b3cA17 HIS 32 HD2 0.03 0.02 0.02 -0.04 6.97 7.00 1b3cA17 HIS 32 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 1b3cA17 ILE 33 H -0.04 -0.01 0.30 -0.55 8.25 7.95 1b3cA17 ILE 33 HA 0.04 0.18 0.84 -0.75 4.18 4.49 1b3cA17 ILE 33 HB -0.03 -0.09 0.12 -0.04 1.89 1.85 1b3cA17 ILE 33 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.36 1b3cA17 ILE 33 HG13 0.01 0.13 -0.26 -0.04 1.21 1.05 1b3cA17 ILE 33 HG23 -0.01 0.00 0.05 -0.04 0.93 0.94 1b3cA17 ILE 33 HD13 -0.09 -0.02 0.14 -0.04 0.88 0.86 1b3cA17 GLY 34 H 0.02 -0.24 0.23 -0.55 8.43 7.90 1b3cA17 GLY 34 HA2 0.06 0.01 0.26 -0.51 4.01 3.84 1b3cA17 GLY 34 HA3 0.02 0.24 0.62 -0.51 4.01 4.39 1b3cA17 GLY 35 H 0.05 -0.06 0.21 -0.55 8.43 8.08 1b3cA17 GLY 35 HA2 0.02 -0.01 0.32 -0.51 4.01 3.84 1b3cA17 GLY 35 HA3 0.05 0.09 0.42 -0.51 4.01 4.05 1b3cA17 SER 36 H -0.02 -0.13 -0.35 -0.55 8.46 7.42 1b3cA17 SER 36 HA 0.01 0.52 -0.05 -0.75 4.49 4.22 1b3cA17 SER 36 HB2 -0.07 -0.17 -0.41 -0.04 3.95 3.26 1b3cA17 SER 36 HB3 -0.03 0.30 -0.12 -0.04 3.93 4.03 1b3cA17 TYR 37 H 0.16 0.39 0.18 -0.55 8.29 8.48 1b3cA17 TYR 37 HA -0.00 0.05 0.45 -0.75 4.56 4.30 1b3cA17 TYR 37 HB2 -0.00 0.13 0.20 -0.04 3.06 3.35 1b3cA17 TYR 37 HB3 0.12 -0.03 0.08 -0.04 2.98 3.11 1b3cA17 TYR 37 HD2 -0.12 0.01 -0.07 -0.04 7.15 6.94 1b3cA17 TYR 37 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.69 1b3cA17 GLY 38 H -0.29 0.15 0.18 -0.55 8.43 7.93 1b3cA17 GLY 38 HA2 -0.21 0.25 0.99 -0.51 4.01 4.53 1b3cA17 GLY 38 HA3 -0.18 0.01 0.22 -0.51 4.01 3.55 1b3cA17 TYR 39 H -0.48 0.81 0.32 -0.55 8.29 8.38 1b3cA17 TYR 39 HA -0.04 -0.09 0.50 -0.75 4.56 4.18 1b3cA17 TYR 39 HB2 0.08 -0.12 0.05 -0.04 3.06 3.03 1b3cA17 TYR 39 HB3 -0.07 0.14 -0.15 -0.04 2.98 2.86 1b3cA17 TYR 39 HD2 0.04 -0.08 -0.58 -0.04 7.15 6.50 1b3cA17 TYR 39 HE2 -0.20 0.02 -0.15 -0.04 6.85 6.47 1b3cA17 CYS 40 H 0.13 -0.00 0.13 -0.55 8.50 8.21 1b3cA17 CYS 40 HA 0.04 0.23 0.67 -0.75 4.58 4.77 1b3cA17 CYS 40 HB2 0.05 0.00 0.18 -0.04 2.97 3.16 1b3cA17 CYS 40 HB3 -0.01 -0.05 0.00 -0.04 2.97 2.87 1b3cA17 TYR 41 H 0.14 0.64 0.29 -0.55 8.29 8.81 1b3cA17 TYR 41 HA -0.05 0.02 0.77 -0.75 4.56 4.55 1b3cA17 TYR 41 HB2 0.06 0.07 -0.21 -0.04 3.06 2.94 1b3cA17 TYR 41 HB3 -0.12 0.06 -0.05 -0.04 2.98 2.82 1b3cA17 TYR 41 HD2 0.14 0.04 -0.15 -0.04 7.15 7.14 1b3cA17 TYR 41 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1b3cA17 GLY 42 H -0.34 0.13 0.13 -0.55 8.43 7.81 1b3cA17 GLY 42 HA2 -0.03 0.03 0.32 -0.51 4.01 3.82 1b3cA17 GLY 42 HA3 0.03 0.18 0.51 -0.51 4.01 4.21 1b3cA17 PHE 43 H -0.48 -0.02 -0.09 -0.55 8.34 7.19 1b3cA17 PHE 43 HA -0.07 0.14 0.37 -0.75 4.62 4.31 1b3cA17 PHE 43 HB2 -0.13 0.25 -0.23 -0.04 3.15 3.00 1b3cA17 PHE 43 HB3 -0.11 -0.07 0.22 -0.04 3.06 3.07 1b3cA17 PHE 43 HD2 -0.18 0.09 -0.07 -0.04 7.28 7.08 1b3cA17 PHE 43 HE2 -0.40 -0.01 0.05 -0.04 7.38 6.97 1b3cA17 PHE 43 HZ -0.24 0.00 0.04 -0.04 7.32 7.08 1b3cA17 GLY 44 H 0.02 0.05 -0.22 -0.55 8.43 7.74 1b3cA17 GLY 44 HA2 -0.02 0.09 0.17 -0.51 4.01 3.74 1b3cA17 GLY 44 HA3 -0.05 0.17 0.19 -0.51 4.01 3.80 1b3cA17 CYS 45 H 0.02 0.12 0.11 -0.55 8.50 8.20 1b3cA17 CYS 45 HA -0.00 -0.07 0.48 -0.75 4.58 4.24 1b3cA17 CYS 45 HB2 -0.00 0.03 0.19 -0.04 2.97 3.14 1b3cA17 CYS 45 HB3 -0.03 -0.01 0.02 -0.04 2.97 2.91 1b3cA17 TYR 46 H -0.16 0.25 0.27 -0.55 8.29 8.09 1b3cA17 TYR 46 HA -0.60 0.30 1.11 -0.75 4.56 4.61 1b3cA17 TYR 46 HB2 -0.50 0.02 -0.07 -0.04 3.06 2.47 1b3cA17 TYR 46 HB3 -0.81 0.04 0.23 -0.04 2.98 2.40 1b3cA17 TYR 46 HD2 -1.57 -0.03 -0.19 -0.04 7.15 5.32 1b3cA17 TYR 46 HE2 -0.18 -0.04 -0.15 -0.04 6.85 6.43 1b3cA17 CYS 47 H -0.66 0.50 0.33 -0.55 8.50 8.13 1b3cA17 CYS 47 HA -0.37 0.32 1.11 -0.75 4.58 4.89 1b3cA17 CYS 47 HB2 -0.25 -0.04 -0.04 -0.04 2.97 2.59 1b3cA17 CYS 47 HB3 -0.20 -0.05 -0.18 -0.04 2.97 2.50 1b3cA17 GLU 48 H -0.02 0.46 -0.00 -0.55 8.60 8.49 1b3cA17 GLU 48 HA -0.14 0.20 0.95 -0.75 4.29 4.55 1b3cA17 GLU 48 HB2 0.27 0.06 0.17 -0.04 2.09 2.56 1b3cA17 GLU 48 HB3 0.07 -0.04 0.36 -0.04 1.99 2.34 1b3cA17 GLU 48 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 1b3cA17 GLU 48 HG3 0.19 -0.04 -0.06 -0.04 2.34 2.38 1b3cA17 GLY 49 H -0.11 0.07 -0.16 -0.55 8.43 7.68 1b3cA17 GLY 49 HA2 -0.03 0.17 0.26 -0.51 4.01 3.91 1b3cA17 GLY 49 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.80 1b3cA17 LEU 50 H -0.07 0.30 -0.03 -0.55 8.37 8.02 1b3cA17 LEU 50 HA -0.03 0.15 0.68 -0.75 4.35 4.39 1b3cA17 LEU 50 HB2 -0.05 0.03 -0.06 -0.04 1.64 1.52 1b3cA17 LEU 50 HB3 -0.03 0.06 -0.14 -0.04 1.64 1.49 1b3cA17 LEU 50 HG -0.15 -0.07 -0.13 -0.04 1.64 1.24 1b3cA17 LEU 50 HD13 -0.14 0.03 -0.22 -0.04 0.93 0.55 1b3cA17 LEU 50 HD23 -0.10 -0.00 -0.35 -0.04 0.89 0.39 1b3cA17 PRO 51 HA 0.00 0.07 0.30 -0.51 4.44 4.31 1b3cA17 PRO 51 HB2 0.01 -0.16 -0.02 -0.04 2.28 2.07 1b3cA17 PRO 51 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1b3cA17 PRO 51 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1b3cA17 PRO 51 HG3 0.01 0.17 0.12 -0.04 2.03 2.29 1b3cA17 PRO 51 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 1b3cA17 PRO 51 HD3 -0.01 0.49 0.15 -0.04 3.65 4.24 1b3cA17 ASP 52 H 0.01 0.11 0.16 -0.55 8.40 8.12 1b3cA17 ASP 52 HA 0.01 0.19 0.44 -0.75 4.63 4.51 1b3cA17 ASP 52 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 1b3cA17 ASP 52 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1b3cA17 SER 53 H 0.01 -0.01 -0.22 -0.55 8.46 7.69 1b3cA17 SER 53 HA 0.01 0.09 0.43 -0.75 4.49 4.27 1b3cA17 SER 53 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1b3cA17 SER 53 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 1b3cA17 THR 54 H 0.01 0.20 -0.81 -0.55 8.28 7.14 1b3cA17 THR 54 HA 0.02 0.07 0.59 -0.75 4.39 4.31 1b3cA17 THR 54 HB 0.01 0.06 -0.22 -0.04 4.32 4.13 1b3cA17 THR 54 HG23 0.02 -0.00 0.00 -0.04 1.22 1.20 1b3cA17 GLN 55 H 0.03 0.07 0.08 -0.55 8.47 8.10 1b3cA17 GLN 55 HA 0.03 0.13 0.58 -0.75 4.36 4.34 1b3cA17 GLN 55 HB2 0.04 -0.04 0.13 -0.04 2.15 2.24 1b3cA17 GLN 55 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 1b3cA17 GLN 55 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 1b3cA17 GLN 55 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.34 1b3cA17 GLN 55 HE21 -0.01 0.08 0.04 -0.04 6.97 7.04 1b3cA17 GLN 55 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 1b3cA17 THR 56 H 0.04 0.25 0.13 -0.55 8.28 8.15 1b3cA17 THR 56 HA 0.12 0.09 0.90 -0.75 4.39 4.74 1b3cA17 THR 56 HB 0.11 0.05 -0.04 -0.04 4.32 4.41 1b3cA17 THR 56 HG23 0.03 -0.02 -0.28 -0.04 1.22 0.91 1b3cA17 TRP 57 H 0.35 0.63 0.24 -0.55 7.97 8.65 1b3cA17 TRP 57 HA 0.05 -0.14 0.13 -0.75 4.62 3.90 1b3cA17 TRP 57 HB2 0.10 0.05 -0.34 -0.04 3.23 2.99 1b3cA17 TRP 57 HB3 0.14 -0.07 -0.06 -0.04 3.23 3.20 1b3cA17 TRP 57 HD1 0.04 0.12 -0.16 -0.04 7.22 7.17 1b3cA17 TRP 57 HE1 0.02 -0.11 -0.04 -0.04 10.20 10.03 1b3cA17 TRP 57 HE3 -0.04 0.05 -0.25 -0.04 7.59 7.31 1b3cA17 TRP 57 HZ2 -0.01 -0.02 0.04 -0.04 7.44 7.42 1b3cA17 TRP 57 HZ3 -0.08 0.00 -0.02 -0.04 7.13 6.99 1b3cA17 TRP 57 HH2 -0.04 -0.00 0.02 -0.04 7.19 7.13 1b3cA17 PRO 58 HA -2.43 -0.03 0.34 -0.51 4.44 1.82 1b3cA17 PRO 58 HB2 -0.70 0.20 0.05 -0.04 2.28 1.79 1b3cA17 PRO 58 HB3 -1.91 -0.06 0.14 -0.04 2.02 0.15 1b3cA17 PRO 58 HG2 -0.30 0.05 0.06 -0.04 2.03 1.80 1b3cA17 PRO 58 HG3 -0.45 -0.03 0.09 -0.04 2.03 1.60 1b3cA17 PRO 58 HD2 -0.07 0.11 0.26 -0.04 3.68 3.94 1b3cA17 PRO 58 HD3 0.07 0.05 0.25 -0.04 3.65 3.98 1b3cA17 LEU 59 H -0.62 -0.02 0.11 -0.55 8.37 7.29 1b3cA17 LEU 59 HA -0.11 0.13 0.49 -0.75 4.35 4.10 1b3cA17 LEU 59 HB2 -0.16 -0.11 0.09 -0.04 1.64 1.42 1b3cA17 LEU 59 HB3 -0.09 0.10 -0.20 -0.04 1.64 1.41 1b3cA17 LEU 59 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 1b3cA17 LEU 59 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 1b3cA17 LEU 59 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90 1b3cA17 PRO 60 HA -0.07 0.13 0.29 -0.51 4.44 4.29 1b3cA17 PRO 60 HB2 -0.03 -0.13 0.10 -0.04 2.28 2.17 1b3cA17 PRO 60 HB3 -0.03 0.07 0.15 -0.04 2.02 2.16 1b3cA17 PRO 60 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1b3cA17 PRO 60 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 1b3cA17 PRO 60 HD2 -0.04 0.14 0.10 -0.04 3.68 3.84 1b3cA17 PRO 60 HD3 -0.04 0.20 0.16 -0.04 3.65 3.94 1b3cA17 ASN 61 H -0.04 0.14 0.12 -0.55 8.53 8.20 1b3cA17 ASN 61 HA -0.05 0.07 0.36 -0.75 4.76 4.39 1b3cA17 ASN 61 HB2 -0.03 -0.04 0.16 -0.04 2.88 2.94 1b3cA17 ASN 61 HB3 -0.03 0.03 -0.02 -0.04 2.79 2.74 1b3cA17 ASN 61 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 1b3cA17 ASN 61 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1b3cA17 LYS 62 H -0.04 -0.06 -0.79 -0.55 8.42 6.98 1b3cA17 LYS 62 HA -0.02 0.08 0.47 -0.75 4.32 4.09 1b3cA17 LYS 62 HB2 -0.02 -0.04 0.02 -0.04 1.87 1.79 1b3cA17 LYS 62 HB3 -0.01 0.05 0.15 -0.04 1.79 1.94 1b3cA17 LYS 62 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1b3cA17 LYS 62 HG3 -0.02 -0.08 -0.11 -0.04 1.46 1.21 1b3cA17 LYS 62 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1b3cA17 LYS 62 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 1b3cA17 LYS 62 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1b3cA17 LYS 62 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1b3cA17 THR 63 H -0.06 0.42 -0.51 -0.55 8.28 7.59 1b3cA17 THR 63 HA -0.11 -0.00 0.28 -0.75 4.39 3.80 1b3cA17 THR 63 HB -0.15 0.16 0.04 -0.04 4.32 4.32 1b3cA17 THR 63 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.09 1b3cA17 CYS 64 H 0.01 0.10 0.02 -0.55 8.50 8.08 1b3cA17 CYS 64 HA 0.05 0.27 0.52 -0.75 4.58 4.66 1b3cA17 CYS 64 HB2 0.12 0.08 -0.23 -0.04 2.97 2.91 1b3cA17 CYS 64 HB3 0.20 -0.05 0.08 -0.04 2.97 3.16