============================================================================= 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 -2.832 -2.119 5.412 -99.200 -91.000 TYR 16 0.840 -5.904 -15.935 -2.762 -99.200 -91.000 PHE 23 1.000 5.838 -8.351 -8.982 -99.200 -91.000 TRP 30 1.040 7.594 2.482 -8.930 -99.200 -91.000 TRP6 30 1.020 7.694 4.651 -9.943 -99.200 -91.000 HIS 32 0.900 9.928 12.960 -6.833 -99.200 -91.000 TYR 37 0.840 12.279 -2.920 4.214 -99.200 -91.000 TYR 39 0.840 4.688 -6.448 5.856 -99.200 -91.000 TYR 41 0.840 0.186 -7.243 9.123 -99.200 -91.000 PHE 43 1.000 -5.506 -12.600 2.596 -99.200 -91.000 TYR 46 0.840 0.685 -1.593 7.224 -99.200 -91.000 TRP 57 1.040 -8.455 0.896 0.889 -99.200 -91.000 TRP6 57 1.020 -9.755 -0.397 2.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3cA15 LYS 1 HA 0.00 -0.04 0.17 -0.75 4.32 3.70 1b3cA15 LYS 1 HB2 0.02 -0.04 0.12 -0.04 1.87 1.92 1b3cA15 LYS 1 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1b3cA15 LYS 1 HG2 -0.01 0.15 -0.02 -0.04 1.46 1.54 1b3cA15 LYS 1 HG3 -0.02 -0.11 -0.34 -0.04 1.46 0.94 1b3cA15 LYS 1 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1b3cA15 LYS 1 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1b3cA15 LYS 1 HE2 -0.01 -0.11 -0.28 -0.04 2.99 2.55 1b3cA15 LYS 1 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 1b3cA15 ASP 2 H 0.02 0.17 0.15 -0.55 8.40 8.19 1b3cA15 ASP 2 HA -0.23 0.21 1.09 -0.75 4.63 4.95 1b3cA15 ASP 2 HB2 0.15 -0.02 0.06 -0.04 2.71 2.86 1b3cA15 ASP 2 HB3 -0.14 -0.01 -0.00 -0.04 2.70 2.51 1b3cA15 GLY 3 H -0.54 0.57 0.35 -0.55 8.43 8.26 1b3cA15 GLY 3 HA2 0.26 0.08 0.52 -0.51 4.01 4.35 1b3cA15 GLY 3 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 1b3cA15 TYR 4 H 0.44 0.27 0.17 -0.55 8.29 8.61 1b3cA15 TYR 4 HA 0.16 0.22 1.04 -0.75 4.56 5.22 1b3cA15 TYR 4 HB2 0.30 0.03 0.16 -0.04 3.06 3.51 1b3cA15 TYR 4 HB3 0.10 0.00 -0.02 -0.04 2.98 3.03 1b3cA15 TYR 4 HD2 0.20 -0.01 -0.22 -0.04 7.15 7.08 1b3cA15 TYR 4 HE2 -0.07 0.10 -0.14 -0.04 6.85 6.70 1b3cA15 LEU 5 H 0.07 0.28 0.19 -0.55 8.37 8.36 1b3cA15 LEU 5 HA 0.10 0.08 0.55 -0.75 4.35 4.32 1b3cA15 LEU 5 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1b3cA15 LEU 5 HB3 0.01 0.11 -0.04 -0.04 1.64 1.69 1b3cA15 LEU 5 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 1b3cA15 LEU 5 HD13 -0.07 -0.00 -0.13 -0.04 0.93 0.69 1b3cA15 LEU 5 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1b3cA15 VAL 6 H 0.13 0.12 0.07 -0.55 8.24 8.02 1b3cA15 VAL 6 HA 0.19 0.08 0.42 -0.75 4.13 4.06 1b3cA15 VAL 6 HB 0.28 -0.16 -0.15 -0.04 2.12 2.04 1b3cA15 VAL 6 HG13 0.39 -0.00 -0.32 -0.04 0.97 0.99 1b3cA15 VAL 6 HG23 0.10 0.03 -0.22 -0.04 0.95 0.82 1b3cA15 GLU 7 H 0.13 0.12 0.23 -0.55 8.60 8.53 1b3cA15 GLU 7 HA 0.04 0.22 0.67 -0.75 4.29 4.47 1b3cA15 GLU 7 HB2 0.05 0.43 0.12 -0.04 2.09 2.65 1b3cA15 GLU 7 HB3 0.06 -0.40 0.16 -0.04 1.99 1.77 1b3cA15 GLU 7 HG2 0.04 0.07 0.14 -0.04 2.34 2.55 1b3cA15 GLU 7 HG3 0.03 0.10 0.05 -0.04 2.34 2.48 1b3cA15 LYS 8 H 0.04 0.17 0.15 -0.55 8.42 8.22 1b3cA15 LYS 8 HA 0.02 0.12 0.33 -0.75 4.32 4.04 1b3cA15 LYS 8 HB2 0.03 0.03 0.14 -0.04 1.87 2.03 1b3cA15 LYS 8 HB3 0.03 -0.07 0.10 -0.04 1.79 1.82 1b3cA15 LYS 8 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 1b3cA15 LYS 8 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1b3cA15 LYS 8 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1b3cA15 LYS 8 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.59 1b3cA15 LYS 8 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1b3cA15 LYS 8 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1b3cA15 THR 9 H 0.04 -0.06 -0.27 -0.55 8.28 7.44 1b3cA15 THR 9 HA 0.03 0.16 0.52 -0.75 4.39 4.35 1b3cA15 THR 9 HB 0.04 0.08 -0.04 -0.04 4.32 4.35 1b3cA15 THR 9 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1b3cA15 GLY 10 H 0.07 -0.17 -0.25 -0.55 8.43 7.54 1b3cA15 GLY 10 HA2 0.11 0.08 0.21 -0.51 4.01 3.90 1b3cA15 GLY 10 HA3 0.08 0.31 0.83 -0.51 4.01 4.72 1b3cA15 CYS 11 H 0.11 -0.13 0.19 -0.55 8.50 8.12 1b3cA15 CYS 11 HA 0.30 0.17 0.93 -0.75 4.58 5.24 1b3cA15 CYS 11 HB2 0.06 0.03 0.09 -0.04 2.97 3.10 1b3cA15 CYS 11 HB3 0.07 0.01 0.13 -0.04 2.97 3.14 1b3cA15 LYS 12 H -0.09 0.09 0.17 -0.55 8.42 8.03 1b3cA15 LYS 12 HA -0.27 0.22 0.46 -0.75 4.32 3.99 1b3cA15 LYS 12 HB2 -0.48 -0.02 0.17 -0.04 1.87 1.50 1b3cA15 LYS 12 HB3 -0.43 -0.08 0.19 -0.04 1.79 1.42 1b3cA15 LYS 12 HG2 -1.20 0.07 0.03 -0.04 1.46 0.32 1b3cA15 LYS 12 HG3 -2.69 -0.05 0.01 -0.04 1.46 -1.31 1b3cA15 LYS 12 HD2 -4.61 0.02 0.03 -0.04 1.69 -2.91 1b3cA15 LYS 12 HD3 -1.30 -0.04 0.08 -0.04 1.68 0.37 1b3cA15 LYS 12 HE2 -0.58 0.01 0.11 -0.04 2.99 2.49 1b3cA15 LYS 12 HE3 -0.88 0.02 0.03 -0.04 2.99 2.12 1b3cA15 LYS 13 H -0.11 0.09 0.10 -0.55 8.42 7.94 1b3cA15 LYS 13 HA -0.01 0.22 0.79 -0.75 4.32 4.57 1b3cA15 LYS 13 HB2 0.03 -0.18 0.18 -0.04 1.87 1.86 1b3cA15 LYS 13 HB3 0.04 0.03 0.12 -0.04 1.79 1.93 1b3cA15 LYS 13 HG2 0.00 0.13 -0.95 -0.04 1.46 0.61 1b3cA15 LYS 13 HG3 0.02 0.19 -0.16 -0.04 1.46 1.47 1b3cA15 LYS 13 HD2 0.05 -0.04 -0.03 -0.04 1.69 1.62 1b3cA15 LYS 13 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.51 1b3cA15 LYS 13 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 1b3cA15 LYS 13 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 1b3cA15 THR 14 H -0.07 0.11 -0.17 -0.55 8.28 7.61 1b3cA15 THR 14 HA 0.06 -0.01 -0.35 -0.75 4.39 3.34 1b3cA15 THR 14 HB -0.04 -0.01 -0.02 -0.04 4.32 4.20 1b3cA15 THR 14 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.97 1b3cA15 CYS 15 H 0.26 0.07 0.02 -0.55 8.50 8.30 1b3cA15 CYS 15 HA 0.11 0.17 0.72 -0.75 4.58 4.83 1b3cA15 CYS 15 HB2 0.11 -0.01 -0.02 -0.04 2.97 3.01 1b3cA15 CYS 15 HB3 0.10 0.21 -0.23 -0.04 2.97 3.01 1b3cA15 TYR 16 H 0.24 0.23 0.07 -0.55 8.29 8.28 1b3cA15 TYR 16 HA 0.17 0.08 0.43 -0.75 4.56 4.49 1b3cA15 TYR 16 HB2 -0.00 -0.01 0.13 -0.04 3.06 3.14 1b3cA15 TYR 16 HB3 0.03 0.05 0.01 -0.04 2.98 3.02 1b3cA15 TYR 16 HD2 -0.07 -0.04 -0.08 -0.04 7.15 6.92 1b3cA15 TYR 16 HE2 -0.18 0.01 -0.02 -0.04 6.85 6.62 1b3cA15 LYS 17 H 0.17 -0.03 -0.58 -0.55 8.42 7.42 1b3cA15 LYS 17 HA 0.08 0.20 0.82 -0.75 4.32 4.67 1b3cA15 LYS 17 HB2 0.08 -0.07 0.00 -0.04 1.87 1.84 1b3cA15 LYS 17 HB3 0.07 -0.03 0.17 -0.04 1.79 1.96 1b3cA15 LYS 17 HG2 0.05 -0.03 0.01 -0.04 1.46 1.44 1b3cA15 LYS 17 HG3 0.06 0.12 -0.00 -0.04 1.46 1.59 1b3cA15 LYS 17 HD2 0.06 0.07 -0.04 -0.04 1.69 1.74 1b3cA15 LYS 17 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.60 1b3cA15 LYS 17 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1b3cA15 LYS 17 HE3 0.04 0.03 -0.00 -0.04 2.99 3.01 1b3cA15 LEU 18 H 0.05 0.21 -0.15 -0.55 8.37 7.93 1b3cA15 LEU 18 HA 0.07 -0.00 0.35 -0.75 4.35 4.01 1b3cA15 LEU 18 HB2 -0.05 0.04 0.06 -0.04 1.64 1.65 1b3cA15 LEU 18 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 1b3cA15 LEU 18 HG -0.07 0.14 -0.00 -0.04 1.64 1.66 1b3cA15 LEU 18 HD13 -0.65 0.01 0.03 -0.04 0.93 0.28 1b3cA15 LEU 18 HD23 -0.22 -0.04 0.00 -0.04 0.89 0.59 1b3cA15 GLY 19 H 0.17 0.16 0.20 -0.55 8.43 8.43 1b3cA15 GLY 19 HA2 0.12 0.03 0.36 -0.51 4.01 4.01 1b3cA15 GLY 19 HA3 0.08 0.19 0.70 -0.51 4.01 4.47 1b3cA15 GLU 20 H 0.06 0.15 0.13 -0.55 8.60 8.39 1b3cA15 GLU 20 HA 0.10 0.04 0.37 -0.75 4.29 4.05 1b3cA15 GLU 20 HB2 0.05 0.02 0.24 -0.04 2.09 2.36 1b3cA15 GLU 20 HB3 0.06 -0.01 0.20 -0.04 1.99 2.20 1b3cA15 GLU 20 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 1b3cA15 GLU 20 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.37 1b3cA15 ASN 21 H 0.20 0.22 0.47 -0.55 8.53 8.88 1b3cA15 ASN 21 HA 0.13 0.17 0.63 -0.75 4.76 4.93 1b3cA15 ASN 21 HB2 0.15 0.22 0.19 -0.04 2.88 3.40 1b3cA15 ASN 21 HB3 0.15 -0.14 0.30 -0.04 2.79 3.06 1b3cA15 ASN 21 HD21 0.11 0.19 0.01 -0.04 7.03 7.29 1b3cA15 ASN 21 HD22 0.08 -0.09 0.02 -0.04 7.74 7.71 1b3cA15 ASP 22 H 0.11 0.51 -0.04 -0.55 8.40 8.44 1b3cA15 ASP 22 HA 0.05 0.07 0.31 -0.75 4.63 4.31 1b3cA15 ASP 22 HB2 0.11 0.03 0.17 -0.04 2.71 2.98 1b3cA15 ASP 22 HB3 0.08 0.05 -0.02 -0.04 2.70 2.76 1b3cA15 PHE 23 H 0.31 0.08 -0.36 -0.55 8.34 7.82 1b3cA15 PHE 23 HA 0.04 0.07 0.35 -0.75 4.62 4.32 1b3cA15 PHE 23 HB2 0.04 -0.04 0.09 -0.04 3.15 3.20 1b3cA15 PHE 23 HB3 0.05 0.05 0.00 -0.04 3.06 3.12 1b3cA15 PHE 23 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.25 1b3cA15 PHE 23 HE2 0.03 0.02 -0.00 -0.04 7.38 7.38 1b3cA15 PHE 23 HZ 0.02 0.02 -0.00 -0.04 7.32 7.31 1b3cA15 CYS 24 H 0.21 0.18 -0.09 -0.55 8.50 8.25 1b3cA15 CYS 24 HA 0.11 0.04 0.37 -0.75 4.58 4.35 1b3cA15 CYS 24 HB2 0.12 -0.03 0.06 -0.04 2.97 3.08 1b3cA15 CYS 24 HB3 0.11 0.03 0.07 -0.04 2.97 3.14 1b3cA15 ASN 25 H 0.08 0.39 -0.27 -0.55 8.53 8.18 1b3cA15 ASN 25 HA -0.04 0.07 0.30 -0.75 4.76 4.34 1b3cA15 ASN 25 HB2 0.02 -0.11 0.04 -0.04 2.88 2.79 1b3cA15 ASN 25 HB3 -0.03 0.07 0.16 -0.04 2.79 2.96 1b3cA15 ASN 25 HD21 -0.09 -0.04 0.08 -0.04 7.03 6.94 1b3cA15 ASN 25 HD22 -0.79 -0.07 0.08 -0.04 7.74 6.92 1b3cA15 ARG 26 H -0.01 0.75 -0.18 -0.55 8.46 8.46 1b3cA15 ARG 26 HA -0.00 0.03 0.35 -0.75 4.34 3.96 1b3cA15 ARG 26 HB2 -0.12 -0.03 0.10 -0.04 1.90 1.80 1b3cA15 ARG 26 HB3 -0.09 0.08 0.17 -0.04 1.80 1.91 1b3cA15 ARG 26 HG2 -0.11 -0.04 -0.06 -0.04 1.67 1.41 1b3cA15 ARG 26 HG3 0.01 0.09 -0.05 -0.04 1.67 1.68 1b3cA15 ARG 26 HD2 -0.07 0.02 0.00 -0.04 3.22 3.13 1b3cA15 ARG 26 HD3 -0.14 -0.05 -0.02 -0.04 3.22 2.96 1b3cA15 GLU 27 H 0.05 0.39 -0.09 -0.55 8.60 8.39 1b3cA15 GLU 27 HA 0.18 0.00 0.27 -0.75 4.29 3.98 1b3cA15 GLU 27 HB2 0.02 0.12 0.09 -0.04 2.09 2.28 1b3cA15 GLU 27 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1b3cA15 GLU 27 HG2 0.09 -0.03 0.09 -0.04 2.34 2.45 1b3cA15 GLU 27 HG3 0.10 -0.04 0.04 -0.04 2.34 2.40 1b3cA15 CYS 28 H -0.02 0.38 -0.47 -0.55 8.50 7.85 1b3cA15 CYS 28 HA -0.09 -0.02 0.30 -0.75 4.58 4.01 1b3cA15 CYS 28 HB2 -0.05 0.06 -0.01 -0.04 2.97 2.93 1b3cA15 CYS 28 HB3 -0.08 0.06 -0.09 -0.04 2.97 2.82 1b3cA15 LYS 29 H -0.01 0.55 -0.21 -0.55 8.42 8.20 1b3cA15 LYS 29 HA 0.00 0.02 0.54 -0.75 4.32 4.12 1b3cA15 LYS 29 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.76 1b3cA15 LYS 29 HB3 -0.01 0.04 0.22 -0.04 1.79 2.00 1b3cA15 LYS 29 HG2 0.03 -0.05 0.21 -0.04 1.46 1.60 1b3cA15 LYS 29 HG3 0.03 -0.01 0.12 -0.04 1.46 1.55 1b3cA15 LYS 29 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1b3cA15 LYS 29 HD3 -0.04 0.03 0.04 -0.04 1.68 1.67 1b3cA15 LYS 29 HE2 -0.08 0.05 -0.05 -0.04 2.99 2.87 1b3cA15 LYS 29 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.89 1b3cA15 TRP 30 H 0.03 0.43 -0.72 -0.55 7.97 7.17 1b3cA15 TRP 30 HA -0.03 -0.08 0.40 -0.75 4.62 4.15 1b3cA15 TRP 30 HB2 -0.04 -0.02 0.18 -0.04 3.23 3.30 1b3cA15 TRP 30 HB3 -0.05 0.31 -0.63 -0.04 3.23 2.81 1b3cA15 TRP 30 HD1 -0.05 -0.05 -0.16 -0.04 7.22 6.92 1b3cA15 TRP 30 HE1 -0.01 -0.07 -0.01 -0.04 10.20 10.07 1b3cA15 TRP 30 HE3 -0.01 0.02 -0.27 -0.04 7.59 7.30 1b3cA15 TRP 30 HZ2 0.00 -0.03 -0.02 -0.04 7.44 7.35 1b3cA15 TRP 30 HZ3 0.03 -0.03 -0.12 -0.04 7.13 6.97 1b3cA15 TRP 30 HH2 0.02 -0.03 -0.04 -0.04 7.19 7.10 1b3cA15 LYS 31 H 0.13 0.23 0.18 -0.55 8.42 8.41 1b3cA15 LYS 31 HA -0.66 0.06 0.42 -0.75 4.32 3.38 1b3cA15 LYS 31 HB2 -0.30 -0.08 0.09 -0.04 1.87 1.53 1b3cA15 LYS 31 HB3 -0.57 0.47 0.01 -0.04 1.79 1.65 1b3cA15 LYS 31 HG2 -0.11 -0.06 -0.07 -0.04 1.46 1.18 1b3cA15 LYS 31 HG3 -0.12 -0.41 -0.12 -0.04 1.46 0.78 1b3cA15 LYS 31 HD2 -0.22 0.26 -0.05 -0.04 1.69 1.64 1b3cA15 LYS 31 HD3 -0.11 0.15 0.04 -0.04 1.68 1.71 1b3cA15 LYS 31 HE2 -0.10 0.01 -0.17 -0.04 2.99 2.69 1b3cA15 LYS 31 HE3 -0.15 -0.08 -0.09 -0.04 2.99 2.63 1b3cA15 HIS 32 H -0.04 0.20 0.08 -0.55 8.41 8.11 1b3cA15 HIS 32 HA 0.00 0.18 0.70 -0.75 4.63 4.76 1b3cA15 HIS 32 HB2 0.01 -0.03 0.10 -0.04 3.26 3.29 1b3cA15 HIS 32 HB3 -0.02 0.04 0.16 -0.04 3.20 3.33 1b3cA15 HIS 32 HD2 0.00 0.02 0.10 -0.04 6.97 7.05 1b3cA15 HIS 32 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 1b3cA15 ILE 33 H -0.06 0.05 -0.59 -0.55 8.25 7.11 1b3cA15 ILE 33 HA 0.01 0.19 0.84 -0.75 4.18 4.46 1b3cA15 ILE 33 HB -0.07 -0.03 -0.05 -0.04 1.89 1.69 1b3cA15 ILE 33 HG12 -0.05 0.04 -0.08 -0.04 1.49 1.36 1b3cA15 ILE 33 HG13 -0.01 0.08 -0.17 -0.04 1.21 1.07 1b3cA15 ILE 33 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.75 1b3cA15 ILE 33 HD13 -0.09 -0.05 -0.16 -0.04 0.88 0.54 1b3cA15 GLY 34 H -0.06 -0.04 -0.04 -0.55 8.43 7.75 1b3cA15 GLY 34 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 1b3cA15 GLY 34 HA3 -0.03 0.21 0.86 -0.51 4.01 4.53 1b3cA15 GLY 35 H -0.03 0.12 0.16 -0.55 8.43 8.13 1b3cA15 GLY 35 HA2 -0.04 0.28 0.87 -0.51 4.01 4.61 1b3cA15 GLY 35 HA3 -0.05 0.05 0.21 -0.51 4.01 3.72 1b3cA15 SER 36 H -0.01 0.38 0.25 -0.55 8.46 8.53 1b3cA15 SER 36 HA 0.05 0.09 0.69 -0.75 4.49 4.57 1b3cA15 SER 36 HB2 0.04 -0.05 0.07 -0.04 3.95 3.97 1b3cA15 SER 36 HB3 0.01 0.07 0.19 -0.04 3.93 4.17 1b3cA15 TYR 37 H 0.08 0.34 0.26 -0.55 8.29 8.42 1b3cA15 TYR 37 HA 0.00 0.15 0.59 -0.75 4.56 4.54 1b3cA15 TYR 37 HB2 -0.01 -0.03 -0.37 -0.04 3.06 2.61 1b3cA15 TYR 37 HB3 0.00 -0.05 -0.08 -0.04 2.98 2.82 1b3cA15 TYR 37 HD2 0.00 0.12 0.01 -0.04 7.15 7.24 1b3cA15 TYR 37 HE2 -0.01 -0.03 0.01 -0.04 6.85 6.78 1b3cA15 GLY 38 H -0.19 0.25 0.19 -0.55 8.43 8.13 1b3cA15 GLY 38 HA2 0.12 0.02 0.62 -0.51 4.01 4.26 1b3cA15 GLY 38 HA3 -0.03 0.09 0.44 -0.51 4.01 4.01 1b3cA15 TYR 39 H -0.03 0.55 0.30 -0.55 8.29 8.56 1b3cA15 TYR 39 HA 0.05 0.06 0.52 -0.75 4.56 4.43 1b3cA15 TYR 39 HB2 0.08 -0.14 0.16 -0.04 3.06 3.11 1b3cA15 TYR 39 HB3 0.07 0.09 -0.35 -0.04 2.98 2.75 1b3cA15 TYR 39 HD2 0.09 -0.03 -0.11 -0.04 7.15 7.06 1b3cA15 TYR 39 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.83 1b3cA15 CYS 40 H 0.26 0.15 0.27 -0.55 8.50 8.64 1b3cA15 CYS 40 HA -0.01 0.30 0.85 -0.75 4.58 4.97 1b3cA15 CYS 40 HB2 0.14 0.04 0.26 -0.04 2.97 3.37 1b3cA15 CYS 40 HB3 0.10 -0.13 0.09 -0.04 2.97 2.98 1b3cA15 TYR 41 H 0.04 0.65 0.24 -0.55 8.29 8.68 1b3cA15 TYR 41 HA -0.07 0.02 0.75 -0.75 4.56 4.51 1b3cA15 TYR 41 HB2 -0.72 0.03 -0.38 -0.04 3.06 1.95 1b3cA15 TYR 41 HB3 -0.36 0.05 0.00 -0.04 2.98 2.63 1b3cA15 TYR 41 HD2 -0.14 0.02 -0.00 -0.04 7.15 6.98 1b3cA15 TYR 41 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 1b3cA15 GLY 42 H -0.49 0.12 0.11 -0.55 8.43 7.63 1b3cA15 GLY 42 HA2 -0.46 0.02 0.32 -0.51 4.01 3.38 1b3cA15 GLY 42 HA3 -0.37 0.15 0.42 -0.51 4.01 3.70 1b3cA15 PHE 43 H -0.42 -0.02 -0.13 -0.55 8.34 7.22 1b3cA15 PHE 43 HA -0.03 -0.05 0.34 -0.75 4.62 4.12 1b3cA15 PHE 43 HB2 -0.13 0.29 -0.31 -0.04 3.15 2.97 1b3cA15 PHE 43 HB3 -0.07 -0.06 0.17 -0.04 3.06 3.05 1b3cA15 PHE 43 HD2 -0.05 0.05 -0.05 -0.04 7.28 7.19 1b3cA15 PHE 43 HE2 -0.14 0.04 0.00 -0.04 7.38 7.24 1b3cA15 PHE 43 HZ -0.21 0.03 0.01 -0.04 7.32 7.10 1b3cA15 GLY 44 H 0.08 0.05 -0.07 -0.55 8.43 7.95 1b3cA15 GLY 44 HA2 0.01 -0.07 -0.16 -0.51 4.01 3.28 1b3cA15 GLY 44 HA3 -0.01 0.21 0.27 -0.51 4.01 3.97 1b3cA15 CYS 45 H 0.07 0.04 0.06 -0.55 8.50 8.13 1b3cA15 CYS 45 HA 0.05 0.03 0.54 -0.75 4.58 4.45 1b3cA15 CYS 45 HB2 0.05 -0.03 0.20 -0.04 2.97 3.15 1b3cA15 CYS 45 HB3 0.03 0.05 0.02 -0.04 2.97 3.04 1b3cA15 TYR 46 H -0.06 0.71 0.49 -0.55 8.29 8.88 1b3cA15 TYR 46 HA -0.59 0.19 0.94 -0.75 4.56 4.35 1b3cA15 TYR 46 HB2 -0.41 -0.01 0.01 -0.04 3.06 2.60 1b3cA15 TYR 46 HB3 -0.66 -0.08 0.06 -0.04 2.98 2.25 1b3cA15 TYR 46 HD2 -1.52 -0.03 -0.18 -0.04 7.15 5.38 1b3cA15 TYR 46 HE2 -0.22 -0.04 -0.20 -0.04 6.85 6.35 1b3cA15 CYS 47 H -0.77 0.67 0.40 -0.55 8.50 8.25 1b3cA15 CYS 47 HA -0.20 0.11 1.04 -0.75 4.58 4.78 1b3cA15 CYS 47 HB2 -0.18 -0.03 -0.03 -0.04 2.97 2.68 1b3cA15 CYS 47 HB3 -0.14 0.06 -0.11 -0.04 2.97 2.74 1b3cA15 GLU 48 H -0.11 0.61 0.41 -0.55 8.60 8.96 1b3cA15 GLU 48 HA -0.20 0.25 1.19 -0.75 4.29 4.78 1b3cA15 GLU 48 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 1b3cA15 GLU 48 HB3 -0.07 0.07 0.06 -0.04 1.99 2.01 1b3cA15 GLU 48 HG2 -0.25 -0.01 -0.18 -0.04 2.34 1.85 1b3cA15 GLU 48 HG3 -0.10 -0.00 -0.03 -0.04 2.34 2.17 1b3cA15 GLY 49 H -0.07 0.87 0.39 -0.55 8.43 9.08 1b3cA15 GLY 49 HA2 -0.03 0.04 0.32 -0.51 4.01 3.84 1b3cA15 GLY 49 HA3 -0.03 -0.01 0.93 -0.51 4.01 4.40 1b3cA15 LEU 50 H -0.06 0.11 0.03 -0.55 8.37 7.91 1b3cA15 LEU 50 HA -0.04 0.18 0.61 -0.75 4.35 4.35 1b3cA15 LEU 50 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.55 1b3cA15 LEU 50 HB3 -0.03 0.03 -0.11 -0.04 1.64 1.49 1b3cA15 LEU 50 HG -0.10 -0.03 -0.14 -0.04 1.64 1.33 1b3cA15 LEU 50 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.60 1b3cA15 LEU 50 HD23 -0.08 -0.03 -0.56 -0.04 0.89 0.18 1b3cA15 PRO 51 HA -0.01 0.06 0.32 -0.51 4.44 4.30 1b3cA15 PRO 51 HB2 -0.01 -0.20 0.04 -0.04 2.28 2.07 1b3cA15 PRO 51 HB3 -0.01 0.02 0.16 -0.04 2.02 2.15 1b3cA15 PRO 51 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1b3cA15 PRO 51 HG3 -0.01 0.11 0.15 -0.04 2.03 2.24 1b3cA15 PRO 51 HD2 -0.02 0.01 0.19 -0.04 3.68 3.81 1b3cA15 PRO 51 HD3 -0.02 0.59 0.35 -0.04 3.65 4.52 1b3cA15 ASP 52 H -0.00 0.10 0.17 -0.55 8.40 8.12 1b3cA15 ASP 52 HA 0.00 0.19 0.44 -0.75 4.63 4.51 1b3cA15 ASP 52 HB2 0.00 -0.07 0.13 -0.04 2.71 2.74 1b3cA15 ASP 52 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1b3cA15 SER 53 H -0.00 -0.02 -0.29 -0.55 8.46 7.61 1b3cA15 SER 53 HA -0.00 0.07 0.42 -0.75 4.49 4.22 1b3cA15 SER 53 HB2 -0.00 0.05 -0.08 -0.04 3.95 3.89 1b3cA15 SER 53 HB3 0.00 -0.01 0.07 -0.04 3.93 3.96 1b3cA15 THR 54 H -0.00 0.22 -0.59 -0.55 8.28 7.35 1b3cA15 THR 54 HA -0.01 0.04 0.65 -0.75 4.39 4.32 1b3cA15 THR 54 HB -0.01 0.09 -0.12 -0.04 4.32 4.23 1b3cA15 THR 54 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1b3cA15 GLN 55 H 0.00 0.04 0.11 -0.55 8.47 8.08 1b3cA15 GLN 55 HA 0.01 0.20 0.68 -0.75 4.36 4.50 1b3cA15 GLN 55 HB2 0.01 -0.06 0.06 -0.04 2.15 2.13 1b3cA15 GLN 55 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1b3cA15 GLN 55 HG2 0.00 0.11 -0.25 -0.04 2.40 2.22 1b3cA15 GLN 55 HG3 -0.00 -0.02 -0.04 -0.04 2.39 2.30 1b3cA15 GLN 55 HE21 -0.00 0.05 0.07 -0.04 6.97 7.04 1b3cA15 GLN 55 HE22 -0.02 -0.06 0.03 -0.04 7.69 7.60 1b3cA15 THR 56 H 0.04 0.26 0.15 -0.55 8.28 8.18 1b3cA15 THR 56 HA 0.11 -0.01 0.62 -0.75 4.39 4.36 1b3cA15 THR 56 HB 0.18 0.02 0.03 -0.04 4.32 4.51 1b3cA15 THR 56 HG23 0.06 0.02 -0.34 -0.04 1.22 0.91 1b3cA15 TRP 57 H 0.38 0.94 0.31 -0.55 7.97 9.05 1b3cA15 TRP 57 HA 0.04 -0.10 0.30 -0.75 4.62 4.11 1b3cA15 TRP 57 HB2 0.10 0.06 -0.13 -0.04 3.23 3.22 1b3cA15 TRP 57 HB3 0.11 -0.04 0.01 -0.04 3.23 3.27 1b3cA15 TRP 57 HD1 0.03 0.01 -0.24 -0.04 7.22 6.98 1b3cA15 TRP 57 HE1 0.01 -0.02 0.09 -0.04 10.20 10.24 1b3cA15 TRP 57 HE3 -0.06 0.05 -0.18 -0.04 7.59 7.36 1b3cA15 TRP 57 HZ2 -0.01 -0.04 0.08 -0.04 7.44 7.42 1b3cA15 TRP 57 HZ3 -0.08 0.01 -0.01 -0.04 7.13 7.02 1b3cA15 TRP 57 HH2 -0.03 -0.00 0.03 -0.04 7.19 7.15 1b3cA15 PRO 58 HA -2.22 -0.04 0.38 -0.51 4.44 2.05 1b3cA15 PRO 58 HB2 -0.66 0.21 0.06 -0.04 2.28 1.86 1b3cA15 PRO 58 HB3 -1.77 -0.06 0.16 -0.04 2.02 0.31 1b3cA15 PRO 58 HG2 -0.32 0.05 0.04 -0.04 2.03 1.77 1b3cA15 PRO 58 HG3 -0.52 -0.02 0.08 -0.04 2.03 1.53 1b3cA15 PRO 58 HD2 -0.10 0.11 0.31 -0.04 3.68 3.96 1b3cA15 PRO 58 HD3 -0.01 0.05 0.12 -0.04 3.65 3.77 1b3cA15 LEU 59 H -0.53 -0.01 0.17 -0.55 8.37 7.45 1b3cA15 LEU 59 HA -0.10 0.21 0.72 -0.75 4.35 4.43 1b3cA15 LEU 59 HB2 -0.12 -0.13 0.13 -0.04 1.64 1.48 1b3cA15 LEU 59 HB3 -0.06 0.13 0.01 -0.04 1.64 1.68 1b3cA15 LEU 59 HG -0.01 0.03 -0.24 -0.04 1.64 1.39 1b3cA15 LEU 59 HD13 0.10 -0.06 0.05 -0.04 0.93 0.98 1b3cA15 LEU 59 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1b3cA15 PRO 60 HA -0.07 0.10 0.27 -0.51 4.44 4.23 1b3cA15 PRO 60 HB2 -0.04 -0.11 0.08 -0.04 2.28 2.18 1b3cA15 PRO 60 HB3 -0.04 0.05 0.15 -0.04 2.02 2.15 1b3cA15 PRO 60 HG2 -0.03 0.05 0.06 -0.04 2.03 2.08 1b3cA15 PRO 60 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 1b3cA15 PRO 60 HD2 -0.04 0.16 0.16 -0.04 3.68 3.92 1b3cA15 PRO 60 HD3 -0.04 0.21 0.19 -0.04 3.65 3.97 1b3cA15 ASN 61 H -0.04 0.13 0.13 -0.55 8.53 8.20 1b3cA15 ASN 61 HA -0.05 0.05 0.35 -0.75 4.76 4.36 1b3cA15 ASN 61 HB2 -0.03 -0.02 0.09 -0.04 2.88 2.88 1b3cA15 ASN 61 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 1b3cA15 ASN 61 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 1b3cA15 ASN 61 HD22 -0.03 0.00 0.04 -0.04 7.74 7.72 1b3cA15 LYS 62 H -0.04 -0.08 -0.86 -0.55 8.42 6.89 1b3cA15 LYS 62 HA -0.02 0.09 0.54 -0.75 4.32 4.17 1b3cA15 LYS 62 HB2 -0.02 -0.12 0.04 -0.04 1.87 1.73 1b3cA15 LYS 62 HB3 -0.01 0.04 0.18 -0.04 1.79 1.95 1b3cA15 LYS 62 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 1b3cA15 LYS 62 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1b3cA15 LYS 62 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1b3cA15 LYS 62 HD3 -0.00 0.18 -0.10 -0.04 1.68 1.72 1b3cA15 LYS 62 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 1b3cA15 LYS 62 HE3 0.00 -0.06 0.00 -0.04 2.99 2.90 1b3cA15 THR 63 H -0.04 0.33 -0.10 -0.55 8.28 7.92 1b3cA15 THR 63 HA -0.06 0.10 0.60 -0.75 4.39 4.27 1b3cA15 THR 63 HB -0.05 -0.07 0.03 -0.04 4.32 4.19 1b3cA15 THR 63 HG23 -0.23 -0.01 0.18 -0.04 1.22 1.12 1b3cA15 CYS 64 H 0.08 0.10 0.11 -0.55 8.50 8.25 1b3cA15 CYS 64 HA 0.07 0.17 0.22 -0.75 4.58 4.29 1b3cA15 CYS 64 HB2 0.20 0.32 -0.17 -0.04 2.97 3.28 1b3cA15 CYS 64 HB3 0.21 -0.05 0.12 -0.04 2.97 3.21