============================================================================= 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 -2.177 -2.696 5.302 -99.200 -91.000 TYR 16 0.840 -3.419 -15.576 -3.103 -99.200 -91.000 PHE 23 1.000 3.562 -8.904 -8.200 -99.200 -91.000 TRP 30 1.040 3.805 2.696 -8.070 -99.200 -91.000 TRP6 30 1.020 3.671 3.977 -6.043 -99.200 -91.000 HIS 32 0.900 11.750 10.701 -6.843 -99.200 -91.000 TYR 37 0.840 12.183 -2.678 4.853 -99.200 -91.000 TYR 39 0.840 5.974 -4.294 6.809 -99.200 -91.000 TYR 41 0.840 0.946 -7.203 9.964 -99.200 -91.000 PHE 43 1.000 -4.047 -13.000 3.461 -99.200 -91.000 TYR 46 0.840 1.615 -0.937 7.103 -99.200 -91.000 TRP 57 1.040 -7.730 0.518 1.619 -99.200 -91.000 TRP6 57 1.020 -8.569 -0.885 3.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3cA19 LYS 1 HA 0.00 -0.15 0.21 -0.75 4.32 3.64 1b3cA19 LYS 1 HB2 -0.00 0.07 -0.12 -0.04 1.87 1.77 1b3cA19 LYS 1 HB3 0.00 -0.04 -0.05 -0.04 1.79 1.66 1b3cA19 LYS 1 HG2 0.01 0.09 -0.08 -0.04 1.46 1.43 1b3cA19 LYS 1 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.39 1b3cA19 LYS 1 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1b3cA19 LYS 1 HD3 0.01 -0.08 0.06 -0.04 1.68 1.63 1b3cA19 LYS 1 HE2 0.01 -0.08 0.05 -0.04 2.99 2.92 1b3cA19 LYS 1 HE3 0.01 0.17 0.02 -0.04 2.99 3.15 1b3cA19 ASP 2 H 0.01 0.05 0.11 -0.55 8.40 8.02 1b3cA19 ASP 2 HA -0.15 0.22 0.70 -0.75 4.63 4.65 1b3cA19 ASP 2 HB2 0.11 0.00 0.21 -0.04 2.71 2.99 1b3cA19 ASP 2 HB3 0.24 -0.00 0.06 -0.04 2.70 2.96 1b3cA19 GLY 3 H -0.56 0.49 0.41 -0.55 8.43 8.23 1b3cA19 GLY 3 HA2 -0.22 0.08 0.66 -0.51 4.01 4.02 1b3cA19 GLY 3 HA3 -0.15 0.11 0.31 -0.51 4.01 3.77 1b3cA19 TYR 4 H 0.16 0.26 0.21 -0.55 8.29 8.37 1b3cA19 TYR 4 HA -0.16 0.24 1.04 -0.75 4.56 4.93 1b3cA19 TYR 4 HB2 0.26 0.01 0.13 -0.04 3.06 3.42 1b3cA19 TYR 4 HB3 -0.03 0.04 0.10 -0.04 2.98 3.05 1b3cA19 TYR 4 HD2 0.15 0.09 -0.03 -0.04 7.15 7.31 1b3cA19 TYR 4 HE2 0.17 -0.01 -0.06 -0.04 6.85 6.91 1b3cA19 LEU 5 H 0.05 0.36 0.26 -0.55 8.37 8.50 1b3cA19 LEU 5 HA 0.04 0.16 0.67 -0.75 4.35 4.47 1b3cA19 LEU 5 HB2 -0.09 -0.07 0.10 -0.04 1.64 1.53 1b3cA19 LEU 5 HB3 -0.08 0.08 -0.02 -0.04 1.64 1.58 1b3cA19 LEU 5 HG -0.12 0.01 -0.11 -0.04 1.64 1.37 1b3cA19 LEU 5 HD13 -0.39 -0.01 -0.13 -0.04 0.93 0.36 1b3cA19 LEU 5 HD23 -0.00 0.05 0.02 -0.04 0.89 0.92 1b3cA19 VAL 6 H 0.11 0.15 0.09 -0.55 8.24 8.05 1b3cA19 VAL 6 HA 0.08 0.12 0.68 -0.75 4.13 4.26 1b3cA19 VAL 6 HB 0.26 0.09 0.04 -0.04 2.12 2.47 1b3cA19 VAL 6 HG13 0.35 -0.02 -0.32 -0.04 0.97 0.94 1b3cA19 VAL 6 HG23 0.14 0.01 -0.17 -0.04 0.95 0.90 1b3cA19 GLU 7 H 0.11 0.19 -0.28 -0.55 8.60 8.07 1b3cA19 GLU 7 HA 0.05 0.19 0.80 -0.75 4.29 4.58 1b3cA19 GLU 7 HB2 -0.02 0.24 -0.12 -0.04 2.09 2.15 1b3cA19 GLU 7 HB3 0.03 -0.15 -0.03 -0.04 1.99 1.80 1b3cA19 GLU 7 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1b3cA19 GLU 7 HG3 0.03 -0.24 0.07 -0.04 2.34 2.17 1b3cA19 LYS 8 H 0.06 0.17 0.11 -0.55 8.42 8.19 1b3cA19 LYS 8 HA 0.07 0.11 0.33 -0.75 4.32 4.07 1b3cA19 LYS 8 HB2 0.05 0.00 0.19 -0.04 1.87 2.08 1b3cA19 LYS 8 HB3 0.04 -0.05 0.11 -0.04 1.79 1.85 1b3cA19 LYS 8 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 1b3cA19 LYS 8 HG3 0.04 0.05 0.01 -0.04 1.46 1.51 1b3cA19 LYS 8 HD2 0.07 -0.02 0.05 -0.04 1.69 1.75 1b3cA19 LYS 8 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1b3cA19 LYS 8 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1b3cA19 LYS 8 HE3 0.05 0.03 0.03 -0.04 2.99 3.06 1b3cA19 THR 9 H 0.04 0.05 -0.10 -0.55 8.28 7.72 1b3cA19 THR 9 HA 0.04 0.10 0.39 -0.75 4.39 4.17 1b3cA19 THR 9 HB 0.03 0.05 0.10 -0.04 4.32 4.46 1b3cA19 THR 9 HG23 0.02 0.01 0.04 -0.04 1.22 1.26 1b3cA19 GLY 10 H 0.07 0.07 -0.88 -0.55 8.43 7.14 1b3cA19 GLY 10 HA2 0.13 0.08 0.26 -0.51 4.01 3.98 1b3cA19 GLY 10 HA3 0.11 0.22 0.77 -0.51 4.01 4.60 1b3cA19 CYS 11 H 0.09 0.05 -0.31 -0.55 8.50 7.78 1b3cA19 CYS 11 HA 0.21 -0.03 0.38 -0.75 4.58 4.39 1b3cA19 CYS 11 HB2 0.03 -0.13 0.11 -0.04 2.97 2.94 1b3cA19 CYS 11 HB3 -0.02 0.13 0.01 -0.04 2.97 3.05 1b3cA19 LYS 12 H -0.11 0.01 0.21 -0.55 8.42 7.98 1b3cA19 LYS 12 HA -0.44 0.16 0.46 -0.75 4.32 3.76 1b3cA19 LYS 12 HB2 -0.94 0.02 0.19 -0.04 1.87 1.09 1b3cA19 LYS 12 HB3 -2.76 -0.01 0.18 -0.04 1.79 -0.84 1b3cA19 LYS 12 HG2 -1.00 -0.01 0.05 -0.04 1.46 0.46 1b3cA19 LYS 12 HG3 -0.41 -0.14 -0.03 -0.04 1.46 0.84 1b3cA19 LYS 12 HD2 -0.57 0.14 -0.13 -0.04 1.69 1.09 1b3cA19 LYS 12 HD3 -0.52 -0.02 -0.08 -0.04 1.68 1.01 1b3cA19 LYS 12 HE2 -0.26 -0.08 -0.35 -0.04 2.99 2.26 1b3cA19 LYS 12 HE3 -0.27 -0.01 -0.67 -0.04 2.99 2.00 1b3cA19 LYS 13 H -0.30 0.21 0.23 -0.55 8.42 8.01 1b3cA19 LYS 13 HA -0.16 0.17 0.84 -0.75 4.32 4.41 1b3cA19 LYS 13 HB2 -0.12 -0.12 0.15 -0.04 1.87 1.74 1b3cA19 LYS 13 HB3 -0.14 -0.01 -0.01 -0.04 1.79 1.59 1b3cA19 LYS 13 HG2 -0.10 0.10 -0.40 -0.04 1.46 1.02 1b3cA19 LYS 13 HG3 -0.08 0.11 -0.35 -0.04 1.46 1.10 1b3cA19 LYS 13 HD2 -0.12 -0.08 -0.06 -0.04 1.69 1.39 1b3cA19 LYS 13 HD3 -0.08 -0.04 -0.05 -0.04 1.68 1.47 1b3cA19 LYS 13 HE2 -0.04 0.38 -0.06 -0.04 2.99 3.23 1b3cA19 LYS 13 HE3 -0.15 -0.05 -0.06 -0.04 2.99 2.70 1b3cA19 THR 14 H -0.19 0.15 0.14 -0.55 8.28 7.84 1b3cA19 THR 14 HA -0.16 0.61 0.94 -0.75 4.39 5.02 1b3cA19 THR 14 HB -0.25 -0.05 0.08 -0.04 4.32 4.06 1b3cA19 THR 14 HG23 -0.45 -0.04 -0.16 -0.04 1.22 0.53 1b3cA19 CYS 15 H -0.05 0.29 -0.21 -0.55 8.50 7.98 1b3cA19 CYS 15 HA -0.14 0.12 0.73 -0.75 4.58 4.55 1b3cA19 CYS 15 HB2 0.00 -0.03 -0.13 -0.04 2.97 2.78 1b3cA19 CYS 15 HB3 -0.06 0.02 -0.44 -0.04 2.97 2.45 1b3cA19 TYR 16 H 0.04 0.17 0.05 -0.55 8.29 8.00 1b3cA19 TYR 16 HA 0.15 0.12 0.42 -0.75 4.56 4.50 1b3cA19 TYR 16 HB2 0.01 -0.05 0.12 -0.04 3.06 3.10 1b3cA19 TYR 16 HB3 0.04 0.04 -0.01 -0.04 2.98 3.01 1b3cA19 TYR 16 HD2 -0.02 0.01 0.03 -0.04 7.15 7.13 1b3cA19 TYR 16 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.71 1b3cA19 LYS 17 H 0.16 -0.02 -0.24 -0.55 8.42 7.76 1b3cA19 LYS 17 HA 0.10 0.15 0.59 -0.75 4.32 4.40 1b3cA19 LYS 17 HB2 0.10 -0.08 0.14 -0.04 1.87 1.99 1b3cA19 LYS 17 HB3 0.08 0.08 0.06 -0.04 1.79 1.97 1b3cA19 LYS 17 HG2 0.12 0.05 -0.10 -0.04 1.46 1.49 1b3cA19 LYS 17 HG3 0.15 -0.11 0.04 -0.04 1.46 1.51 1b3cA19 LYS 17 HD2 0.12 0.01 0.01 -0.04 1.69 1.78 1b3cA19 LYS 17 HD3 0.12 -0.06 0.03 -0.04 1.68 1.73 1b3cA19 LYS 17 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 1b3cA19 LYS 17 HE3 0.06 0.04 -0.01 -0.04 2.99 3.03 1b3cA19 LEU 18 H 0.05 0.32 -0.08 -0.55 8.37 8.12 1b3cA19 LEU 18 HA 0.00 -0.03 0.13 -0.75 4.35 3.70 1b3cA19 LEU 18 HB2 -0.09 -0.01 0.02 -0.04 1.64 1.53 1b3cA19 LEU 18 HB3 -0.15 -0.07 -0.00 -0.04 1.64 1.38 1b3cA19 LEU 18 HG -0.10 0.11 -0.02 -0.04 1.64 1.58 1b3cA19 LEU 18 HD13 -0.78 0.04 0.05 -0.04 0.93 0.19 1b3cA19 LEU 18 HD23 -0.17 0.08 -0.53 -0.04 0.89 0.23 1b3cA19 GLY 19 H 0.05 0.40 0.18 -0.55 8.43 8.52 1b3cA19 GLY 19 HA2 0.10 0.03 0.37 -0.51 4.01 3.99 1b3cA19 GLY 19 HA3 0.04 0.11 0.57 -0.51 4.01 4.21 1b3cA19 GLU 20 H 0.04 0.13 0.13 -0.55 8.60 8.36 1b3cA19 GLU 20 HA 0.05 -0.00 0.40 -0.75 4.29 3.98 1b3cA19 GLU 20 HB2 0.03 0.00 0.23 -0.04 2.09 2.31 1b3cA19 GLU 20 HB3 0.02 -0.00 0.24 -0.04 1.99 2.21 1b3cA19 GLU 20 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1b3cA19 GLU 20 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1b3cA19 ASN 21 H 0.05 0.06 0.43 -0.55 8.53 8.53 1b3cA19 ASN 21 HA 0.06 0.18 0.81 -0.75 4.76 5.05 1b3cA19 ASN 21 HB2 0.06 0.42 0.07 -0.04 2.88 3.39 1b3cA19 ASN 21 HB3 0.05 -0.20 0.23 -0.04 2.79 2.83 1b3cA19 ASN 21 HD21 0.07 0.33 -0.21 -0.04 7.03 7.18 1b3cA19 ASN 21 HD22 0.10 -0.20 -0.04 -0.04 7.74 7.55 1b3cA19 ASP 22 H 0.02 0.36 0.06 -0.55 8.40 8.29 1b3cA19 ASP 22 HA -0.03 0.06 0.33 -0.75 4.63 4.24 1b3cA19 ASP 22 HB2 -0.04 -0.04 0.11 -0.04 2.71 2.70 1b3cA19 ASP 22 HB3 -0.06 0.05 0.05 -0.04 2.70 2.70 1b3cA19 PHE 23 H 0.12 0.08 -0.32 -0.55 8.34 7.67 1b3cA19 PHE 23 HA -0.04 0.06 0.30 -0.75 4.62 4.19 1b3cA19 PHE 23 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 1b3cA19 PHE 23 HB3 -0.03 0.04 -0.03 -0.04 3.06 2.99 1b3cA19 PHE 23 HD2 -0.02 -0.01 0.00 -0.04 7.28 7.22 1b3cA19 PHE 23 HE2 0.00 0.02 -0.00 -0.04 7.38 7.36 1b3cA19 PHE 23 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 1b3cA19 CYS 24 H 0.11 0.19 -0.17 -0.55 8.50 8.08 1b3cA19 CYS 24 HA -0.07 0.06 0.36 -0.75 4.58 4.18 1b3cA19 CYS 24 HB2 -0.01 0.10 0.07 -0.04 2.97 3.08 1b3cA19 CYS 24 HB3 -0.08 -0.04 -0.11 -0.04 2.97 2.70 1b3cA19 ASN 25 H -0.03 0.39 -0.21 -0.55 8.53 8.13 1b3cA19 ASN 25 HA -0.12 0.05 0.36 -0.75 4.76 4.30 1b3cA19 ASN 25 HB2 -0.08 0.01 0.03 -0.04 2.88 2.80 1b3cA19 ASN 25 HB3 -0.06 -0.04 0.22 -0.04 2.79 2.88 1b3cA19 ASN 25 HD21 -0.13 -0.05 -0.00 -0.04 7.03 6.81 1b3cA19 ASN 25 HD22 -0.12 0.01 -0.01 -0.04 7.74 7.58 1b3cA19 ARG 26 H -0.05 0.76 0.09 -0.55 8.46 8.70 1b3cA19 ARG 26 HA -0.03 0.00 0.33 -0.75 4.34 3.89 1b3cA19 ARG 26 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.84 1b3cA19 ARG 26 HB3 -0.06 -0.06 0.07 -0.04 1.80 1.70 1b3cA19 ARG 26 HG2 -0.10 -0.15 -0.10 -0.04 1.67 1.28 1b3cA19 ARG 26 HG3 -0.02 0.19 0.04 -0.04 1.67 1.84 1b3cA19 ARG 26 HD2 0.03 0.02 -0.12 -0.04 3.22 3.11 1b3cA19 ARG 26 HD3 -0.02 -0.02 -0.14 -0.04 3.22 3.00 1b3cA19 GLU 27 H -0.12 0.31 -0.68 -0.55 8.60 7.56 1b3cA19 GLU 27 HA -0.37 0.04 0.52 -0.75 4.29 3.73 1b3cA19 GLU 27 HB2 -0.13 0.30 0.20 -0.04 2.09 2.42 1b3cA19 GLU 27 HB3 -0.43 -0.02 -0.03 -0.04 1.99 1.47 1b3cA19 GLU 27 HG2 -0.29 -0.01 0.04 -0.04 2.34 2.05 1b3cA19 GLU 27 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 1b3cA19 CYS 28 H -0.30 0.47 -0.18 -0.55 8.50 7.94 1b3cA19 CYS 28 HA -0.79 0.05 0.47 -0.75 4.58 3.56 1b3cA19 CYS 28 HB2 -0.22 0.20 0.20 -0.04 2.97 3.10 1b3cA19 CYS 28 HB3 -0.15 -0.04 -0.11 -0.04 2.97 2.64 1b3cA19 LYS 29 H -0.08 0.38 -0.22 -0.55 8.42 7.94 1b3cA19 LYS 29 HA 0.15 0.10 0.61 -0.75 4.32 4.43 1b3cA19 LYS 29 HB2 0.02 0.07 0.05 -0.04 1.87 1.97 1b3cA19 LYS 29 HB3 0.07 -0.04 0.09 -0.04 1.79 1.86 1b3cA19 LYS 29 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 1b3cA19 LYS 29 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.28 1b3cA19 LYS 29 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 1b3cA19 LYS 29 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1b3cA19 LYS 29 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 1b3cA19 LYS 29 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 1b3cA19 TRP 30 H 0.42 0.20 -0.69 -0.55 7.97 7.35 1b3cA19 TRP 30 HA 0.00 0.03 0.46 -0.75 4.62 4.36 1b3cA19 TRP 30 HB2 0.02 -0.09 0.15 -0.04 3.23 3.26 1b3cA19 TRP 30 HB3 0.01 0.14 0.17 -0.04 3.23 3.51 1b3cA19 TRP 30 HD1 0.02 -0.09 0.07 -0.04 7.22 7.19 1b3cA19 TRP 30 HE1 0.02 -0.09 0.03 -0.04 10.20 10.12 1b3cA19 TRP 30 HE3 -0.00 -0.17 -0.86 -0.04 7.59 6.51 1b3cA19 TRP 30 HZ2 0.01 -0.07 -0.03 -0.04 7.44 7.31 1b3cA19 TRP 30 HZ3 -0.01 0.01 -0.17 -0.04 7.13 6.92 1b3cA19 TRP 30 HH2 0.00 -0.04 -0.07 -0.04 7.19 7.05 1b3cA19 LYS 31 H 0.20 0.75 -0.15 -0.55 8.42 8.67 1b3cA19 LYS 31 HA -0.14 -0.01 0.28 -0.75 4.32 3.69 1b3cA19 LYS 31 HB2 -1.25 0.08 -0.81 -0.04 1.87 -0.15 1b3cA19 LYS 31 HB3 -0.34 -0.07 -0.15 -0.04 1.79 1.19 1b3cA19 LYS 31 HG2 -0.39 -0.11 0.08 -0.04 1.46 1.00 1b3cA19 LYS 31 HG3 -0.52 -0.00 0.21 -0.04 1.46 1.11 1b3cA19 LYS 31 HD2 -1.27 0.01 0.09 -0.04 1.69 0.48 1b3cA19 LYS 31 HD3 -2.23 -0.01 -0.04 -0.04 1.68 -0.64 1b3cA19 LYS 31 HE2 -0.44 -0.01 -0.02 -0.04 2.99 2.48 1b3cA19 LYS 31 HE3 -0.35 -0.04 0.00 -0.04 2.99 2.56 1b3cA19 HIS 32 H 0.02 0.17 0.04 -0.55 8.41 8.10 1b3cA19 HIS 32 HA 0.03 0.16 0.90 -0.75 4.63 4.96 1b3cA19 HIS 32 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.28 1b3cA19 HIS 32 HB3 -0.01 0.03 0.19 -0.04 3.20 3.36 1b3cA19 HIS 32 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 1b3cA19 HIS 32 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1b3cA19 ILE 33 H 0.04 0.15 0.01 -0.55 8.25 7.89 1b3cA19 ILE 33 HA 0.06 0.18 0.85 -0.75 4.18 4.52 1b3cA19 ILE 33 HB 0.14 0.00 -0.02 -0.04 1.89 1.97 1b3cA19 ILE 33 HG12 0.13 0.05 -0.08 -0.04 1.49 1.54 1b3cA19 ILE 33 HG13 0.05 0.04 -0.13 -0.04 1.21 1.12 1b3cA19 ILE 33 HG23 0.07 0.02 -0.16 -0.04 0.93 0.82 1b3cA19 ILE 33 HD13 0.09 -0.01 -0.30 -0.04 0.88 0.62 1b3cA19 GLY 34 H 0.02 -0.08 0.14 -0.55 8.43 7.97 1b3cA19 GLY 34 HA2 0.02 -0.02 0.33 -0.51 4.01 3.84 1b3cA19 GLY 34 HA3 0.04 0.17 0.83 -0.51 4.01 4.54 1b3cA19 GLY 35 H 0.03 -0.04 0.15 -0.55 8.43 8.02 1b3cA19 GLY 35 HA2 0.04 0.46 0.77 -0.51 4.01 4.76 1b3cA19 GLY 35 HA3 0.04 -0.02 0.17 -0.51 4.01 3.69 1b3cA19 SER 36 H 0.07 0.43 0.35 -0.55 8.46 8.76 1b3cA19 SER 36 HA 0.08 0.16 0.87 -0.75 4.49 4.85 1b3cA19 SER 36 HB2 0.05 -0.04 0.06 -0.04 3.95 3.98 1b3cA19 SER 36 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 1b3cA19 TYR 37 H 0.17 0.28 0.29 -0.55 8.29 8.48 1b3cA19 TYR 37 HA 0.05 0.18 0.74 -0.75 4.56 4.78 1b3cA19 TYR 37 HB2 0.06 -0.01 -0.25 -0.04 3.06 2.82 1b3cA19 TYR 37 HB3 0.14 -0.03 -0.05 -0.04 2.98 2.99 1b3cA19 TYR 37 HD2 0.08 0.15 0.07 -0.04 7.15 7.41 1b3cA19 TYR 37 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1b3cA19 GLY 38 H -0.54 0.16 0.05 -0.55 8.43 7.56 1b3cA19 GLY 38 HA2 -0.09 0.29 0.83 -0.51 4.01 4.53 1b3cA19 GLY 38 HA3 -0.13 0.02 0.32 -0.51 4.01 3.71 1b3cA19 TYR 39 H -0.41 0.51 0.28 -0.55 8.29 8.12 1b3cA19 TYR 39 HA -0.08 0.06 0.86 -0.75 4.56 4.64 1b3cA19 TYR 39 HB2 -0.00 -0.02 -0.13 -0.04 3.06 2.87 1b3cA19 TYR 39 HB3 -0.11 -0.01 -0.19 -0.04 2.98 2.62 1b3cA19 TYR 39 HD2 0.08 0.02 -0.29 -0.04 7.15 6.91 1b3cA19 TYR 39 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1b3cA19 CYS 40 H 0.11 0.26 0.21 -0.55 8.50 8.53 1b3cA19 CYS 40 HA 0.03 0.28 0.76 -0.75 4.58 4.89 1b3cA19 CYS 40 HB2 0.05 0.01 0.17 -0.04 2.97 3.16 1b3cA19 CYS 40 HB3 0.05 -0.11 -0.02 -0.04 2.97 2.85 1b3cA19 TYR 41 H 0.20 0.52 0.31 -0.55 8.29 8.77 1b3cA19 TYR 41 HA 0.03 0.08 0.87 -0.75 4.56 4.79 1b3cA19 TYR 41 HB2 0.01 0.04 -0.20 -0.04 3.06 2.87 1b3cA19 TYR 41 HB3 -0.12 0.05 0.06 -0.04 2.98 2.93 1b3cA19 TYR 41 HD2 0.09 0.00 -0.11 -0.04 7.15 7.10 1b3cA19 TYR 41 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1b3cA19 GLY 42 H -0.70 0.16 0.08 -0.55 8.43 7.42 1b3cA19 GLY 42 HA2 -0.48 0.03 0.41 -0.51 4.01 3.47 1b3cA19 GLY 42 HA3 -0.16 0.11 0.52 -0.51 4.01 3.97 1b3cA19 PHE 43 H 0.01 0.55 0.19 -0.55 8.34 8.54 1b3cA19 PHE 43 HA -0.11 0.12 0.34 -0.75 4.62 4.22 1b3cA19 PHE 43 HB2 -0.15 -0.05 -0.28 -0.04 3.15 2.64 1b3cA19 PHE 43 HB3 -0.19 -0.07 0.21 -0.04 3.06 2.98 1b3cA19 PHE 43 HD2 -0.12 0.00 0.01 -0.04 7.28 7.13 1b3cA19 PHE 43 HE2 -0.04 -0.03 0.06 -0.04 7.38 7.33 1b3cA19 PHE 43 HZ -0.01 -0.04 0.05 -0.04 7.32 7.28 1b3cA19 GLY 44 H 0.11 0.19 0.14 -0.55 8.43 8.32 1b3cA19 GLY 44 HA2 -0.05 0.11 0.48 -0.51 4.01 4.04 1b3cA19 GLY 44 HA3 -0.05 0.13 0.49 -0.51 4.01 4.06 1b3cA19 CYS 45 H -0.01 0.18 0.12 -0.55 8.50 8.24 1b3cA19 CYS 45 HA -0.03 -0.02 0.39 -0.75 4.58 4.17 1b3cA19 CYS 45 HB2 -0.09 -0.00 0.10 -0.04 2.97 2.93 1b3cA19 CYS 45 HB3 -0.13 0.07 -0.03 -0.04 2.97 2.84 1b3cA19 TYR 46 H -0.16 0.21 0.06 -0.55 8.29 7.85 1b3cA19 TYR 46 HA -0.49 0.27 1.08 -0.75 4.56 4.67 1b3cA19 TYR 46 HB2 -0.66 -0.09 -0.02 -0.04 3.06 2.25 1b3cA19 TYR 46 HB3 -1.06 0.05 0.24 -0.04 2.98 2.16 1b3cA19 TYR 46 HD2 -1.73 -0.10 -0.22 -0.04 7.15 5.06 1b3cA19 TYR 46 HE2 -0.25 -0.06 -0.18 -0.04 6.85 6.33 1b3cA19 CYS 47 H -0.62 0.51 0.25 -0.55 8.50 8.10 1b3cA19 CYS 47 HA -0.14 0.15 1.13 -0.75 4.58 4.96 1b3cA19 CYS 47 HB2 -0.21 -0.05 -0.04 -0.04 2.97 2.63 1b3cA19 CYS 47 HB3 -0.12 0.06 -0.09 -0.04 2.97 2.78 1b3cA19 GLU 48 H 0.03 0.48 0.25 -0.55 8.60 8.81 1b3cA19 GLU 48 HA -0.03 0.18 0.84 -0.75 4.29 4.53 1b3cA19 GLU 48 HB2 0.19 -0.05 0.06 -0.04 2.09 2.24 1b3cA19 GLU 48 HB3 0.11 0.01 -0.00 -0.04 1.99 2.06 1b3cA19 GLU 48 HG2 0.21 0.02 -0.07 -0.04 2.34 2.46 1b3cA19 GLU 48 HG3 0.21 -0.04 -0.51 -0.04 2.34 1.95 1b3cA19 GLY 49 H 0.01 0.14 0.03 -0.55 8.43 8.06 1b3cA19 GLY 49 HA2 0.03 0.02 0.30 -0.51 4.01 3.84 1b3cA19 GLY 49 HA3 0.04 0.00 0.86 -0.51 4.01 4.40 1b3cA19 LEU 50 H 0.00 0.01 -0.03 -0.55 8.37 7.81 1b3cA19 LEU 50 HA 0.03 0.18 0.60 -0.75 4.35 4.41 1b3cA19 LEU 50 HB2 0.01 0.24 -0.12 -0.04 1.64 1.72 1b3cA19 LEU 50 HB3 0.03 -0.10 -0.09 -0.04 1.64 1.44 1b3cA19 LEU 50 HG -0.04 0.05 -0.07 -0.04 1.64 1.55 1b3cA19 LEU 50 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 1b3cA19 LEU 50 HD23 -0.02 -0.09 -0.76 -0.04 0.89 -0.02 1b3cA19 PRO 51 HA 0.02 0.03 0.44 -0.51 4.44 4.42 1b3cA19 PRO 51 HB2 0.02 -0.18 0.04 -0.04 2.28 2.12 1b3cA19 PRO 51 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 1b3cA19 PRO 51 HG2 0.03 -0.09 0.13 -0.04 2.03 2.07 1b3cA19 PRO 51 HG3 0.03 0.23 0.21 -0.04 2.03 2.47 1b3cA19 PRO 51 HD2 0.04 0.01 0.14 -0.04 3.68 3.83 1b3cA19 PRO 51 HD3 0.03 0.35 0.14 -0.04 3.65 4.13 1b3cA19 ASP 52 H 0.01 0.06 0.17 -0.55 8.40 8.10 1b3cA19 ASP 52 HA 0.01 0.17 0.35 -0.75 4.63 4.41 1b3cA19 ASP 52 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 1b3cA19 ASP 52 HB3 0.01 -0.10 0.12 -0.04 2.70 2.69 1b3cA19 SER 53 H 0.01 -0.04 -0.22 -0.55 8.46 7.66 1b3cA19 SER 53 HA 0.01 -0.01 0.30 -0.75 4.49 4.04 1b3cA19 SER 53 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 1b3cA19 SER 53 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1b3cA19 THR 54 H 0.02 0.08 -0.46 -0.55 8.28 7.38 1b3cA19 THR 54 HA 0.04 -0.12 0.38 -0.75 4.39 3.93 1b3cA19 THR 54 HB 0.03 0.26 0.00 -0.04 4.32 4.58 1b3cA19 THR 54 HG23 0.07 0.03 -0.07 -0.04 1.22 1.22 1b3cA19 GLN 55 H 0.05 -0.04 0.17 -0.55 8.47 8.10 1b3cA19 GLN 55 HA 0.03 0.18 0.61 -0.75 4.36 4.43 1b3cA19 GLN 55 HB2 0.04 -0.01 0.11 -0.04 2.15 2.24 1b3cA19 GLN 55 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 1b3cA19 GLN 55 HG2 0.06 -0.04 0.01 -0.04 2.40 2.38 1b3cA19 GLN 55 HG3 0.08 -0.04 -0.02 -0.04 2.39 2.37 1b3cA19 GLN 55 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 1b3cA19 GLN 55 HE22 0.07 -0.03 -0.13 -0.04 7.69 7.56 1b3cA19 THR 56 H 0.04 0.24 0.16 -0.55 8.28 8.18 1b3cA19 THR 56 HA 0.11 0.04 0.60 -0.75 4.39 4.38 1b3cA19 THR 56 HB 0.07 0.04 -0.04 -0.04 4.32 4.35 1b3cA19 THR 56 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1b3cA19 TRP 57 H 0.32 0.45 0.13 -0.55 7.97 8.31 1b3cA19 TRP 57 HA 0.03 -0.07 0.19 -0.75 4.62 4.01 1b3cA19 TRP 57 HB2 0.06 0.06 -0.23 -0.04 3.23 3.08 1b3cA19 TRP 57 HB3 0.11 -0.07 -0.00 -0.04 3.23 3.22 1b3cA19 TRP 57 HD1 0.01 0.10 -0.02 -0.04 7.22 7.27 1b3cA19 TRP 57 HE1 -0.01 -0.05 0.11 -0.04 10.20 10.21 1b3cA19 TRP 57 HE3 -0.02 0.03 -0.13 -0.04 7.59 7.43 1b3cA19 TRP 57 HZ2 -0.03 -0.02 0.06 -0.04 7.44 7.40 1b3cA19 TRP 57 HZ3 -0.08 0.00 -0.01 -0.04 7.13 7.00 1b3cA19 TRP 57 HH2 -0.05 -0.00 0.02 -0.04 7.19 7.12 1b3cA19 PRO 58 HA -2.46 -0.03 0.37 -0.51 4.44 1.81 1b3cA19 PRO 58 HB2 -0.62 0.22 0.07 -0.04 2.28 1.90 1b3cA19 PRO 58 HB3 -1.62 -0.06 0.16 -0.04 2.02 0.46 1b3cA19 PRO 58 HG2 -0.32 0.05 0.06 -0.04 2.03 1.79 1b3cA19 PRO 58 HG3 -0.53 -0.03 0.09 -0.04 2.03 1.51 1b3cA19 PRO 58 HD2 -0.12 0.13 0.34 -0.04 3.68 3.99 1b3cA19 PRO 58 HD3 -0.04 0.04 0.09 -0.04 3.65 3.69 1b3cA19 LEU 59 H -0.54 -0.03 0.13 -0.55 8.37 7.39 1b3cA19 LEU 59 HA -0.08 0.19 0.60 -0.75 4.35 4.30 1b3cA19 LEU 59 HB2 -0.09 -0.18 0.09 -0.04 1.64 1.42 1b3cA19 LEU 59 HB3 -0.05 0.11 -0.15 -0.04 1.64 1.52 1b3cA19 LEU 59 HG 0.02 0.04 0.00 -0.04 1.64 1.66 1b3cA19 LEU 59 HD13 0.14 -0.05 -0.11 -0.04 0.93 0.87 1b3cA19 LEU 59 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 1b3cA19 PRO 60 HA -0.06 0.13 0.29 -0.51 4.44 4.29 1b3cA19 PRO 60 HB2 -0.03 -0.14 0.09 -0.04 2.28 2.15 1b3cA19 PRO 60 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 1b3cA19 PRO 60 HG2 -0.01 0.05 0.03 -0.04 2.03 2.05 1b3cA19 PRO 60 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1b3cA19 PRO 60 HD2 -0.02 0.14 0.09 -0.04 3.68 3.85 1b3cA19 PRO 60 HD3 -0.02 0.21 0.17 -0.04 3.65 3.96 1b3cA19 ASN 61 H -0.04 0.14 0.13 -0.55 8.53 8.21 1b3cA19 ASN 61 HA -0.05 0.08 0.38 -0.75 4.76 4.41 1b3cA19 ASN 61 HB2 -0.02 0.02 0.09 -0.04 2.88 2.93 1b3cA19 ASN 61 HB3 -0.03 0.01 0.16 -0.04 2.79 2.89 1b3cA19 ASN 61 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.90 1b3cA19 ASN 61 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 1b3cA19 LYS 62 H -0.03 -0.02 -0.54 -0.55 8.42 7.27 1b3cA19 LYS 62 HA -0.01 0.08 0.50 -0.75 4.32 4.14 1b3cA19 LYS 62 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 1b3cA19 LYS 62 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1b3cA19 LYS 62 HG2 0.00 0.17 0.15 -0.04 1.46 1.74 1b3cA19 LYS 62 HG3 -0.00 -0.04 0.06 -0.04 1.46 1.44 1b3cA19 LYS 62 HD2 0.00 -0.05 0.03 -0.04 1.69 1.64 1b3cA19 LYS 62 HD3 0.00 -0.01 0.05 -0.04 1.68 1.69 1b3cA19 LYS 62 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1b3cA19 LYS 62 HE3 0.01 0.09 0.06 -0.04 2.99 3.11 1b3cA19 THR 63 H -0.04 0.42 -0.51 -0.55 8.28 7.60 1b3cA19 THR 63 HA -0.04 -0.00 0.23 -0.75 4.39 3.82 1b3cA19 THR 63 HB -0.12 0.18 0.06 -0.04 4.32 4.39 1b3cA19 THR 63 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1b3cA19 CYS 64 H 0.07 0.07 -0.00 -0.55 8.50 8.09 1b3cA19 CYS 64 HA 0.05 0.28 0.36 -0.75 4.58 4.51 1b3cA19 CYS 64 HB2 0.17 -0.00 -0.20 -0.04 2.97 2.90 1b3cA19 CYS 64 HB3 0.13 -0.01 0.04 -0.04 2.97 3.10