============================================================================= 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 -2.079 -1.772 5.890 -99.200 -91.000 TYR 16 0.840 -4.903 -13.744 -1.738 -99.200 -91.000 PHE 23 1.000 2.492 -9.064 -9.136 -99.200 -91.000 TRP 30 1.040 3.154 2.624 -9.740 -99.200 -91.000 TRP6 30 1.020 3.783 2.858 -12.041 -99.200 -91.000 HIS 32 0.900 6.413 12.861 -10.582 -99.200 -91.000 TYR 37 0.840 13.086 -2.647 1.821 -99.200 -91.000 TYR 39 0.840 7.550 -4.453 4.744 -99.200 -91.000 TYR 41 0.840 3.677 -6.648 10.440 -99.200 -91.000 PHE 43 1.000 -2.365 -13.103 6.411 -99.200 -91.000 TYR 46 0.840 1.743 -0.341 7.324 -99.200 -91.000 TRP 57 1.040 -7.750 1.359 2.584 -99.200 -91.000 TRP6 57 1.020 -8.549 0.355 4.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3cA12 LYS 1 HA -0.01 -0.10 0.23 -0.75 4.32 3.69 1b3cA12 LYS 1 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 1b3cA12 LYS 1 HB3 -0.02 0.24 0.05 -0.04 1.79 2.02 1b3cA12 LYS 1 HG2 -0.03 0.09 -0.41 -0.04 1.46 1.06 1b3cA12 LYS 1 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.35 1b3cA12 LYS 1 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1b3cA12 LYS 1 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 1b3cA12 LYS 1 HE2 -0.02 0.18 -0.13 -0.04 2.99 2.97 1b3cA12 LYS 1 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.76 1b3cA12 ASP 2 H -0.02 0.08 0.15 -0.55 8.40 8.06 1b3cA12 ASP 2 HA -0.21 0.17 1.03 -0.75 4.63 4.87 1b3cA12 ASP 2 HB2 0.10 -0.02 0.11 -0.04 2.71 2.86 1b3cA12 ASP 2 HB3 -0.09 0.02 0.03 -0.04 2.70 2.63 1b3cA12 GLY 3 H -0.52 0.57 0.41 -0.55 8.43 8.34 1b3cA12 GLY 3 HA2 -0.12 0.19 0.81 -0.51 4.01 4.38 1b3cA12 GLY 3 HA3 -0.13 0.07 0.28 -0.51 4.01 3.71 1b3cA12 TYR 4 H 0.17 0.35 0.18 -0.55 8.29 8.44 1b3cA12 TYR 4 HA -0.01 0.13 1.08 -0.75 4.56 5.01 1b3cA12 TYR 4 HB2 0.32 0.11 0.07 -0.04 3.06 3.52 1b3cA12 TYR 4 HB3 0.28 0.02 0.03 -0.04 2.98 3.26 1b3cA12 TYR 4 HD2 0.25 0.13 -0.05 -0.04 7.15 7.44 1b3cA12 TYR 4 HE2 0.08 -0.14 -0.39 -0.04 6.85 6.35 1b3cA12 LEU 5 H 0.17 0.50 0.27 -0.55 8.37 8.77 1b3cA12 LEU 5 HA 0.10 0.07 0.34 -0.75 4.35 4.11 1b3cA12 LEU 5 HB2 0.10 0.03 0.18 -0.04 1.64 1.90 1b3cA12 LEU 5 HB3 0.07 0.07 0.01 -0.04 1.64 1.75 1b3cA12 LEU 5 HG 0.03 0.00 -0.05 -0.04 1.64 1.58 1b3cA12 LEU 5 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1b3cA12 LEU 5 HD23 0.09 0.02 -0.02 -0.04 0.89 0.94 1b3cA12 VAL 6 H 0.11 0.15 0.14 -0.55 8.24 8.09 1b3cA12 VAL 6 HA 0.20 0.23 0.66 -0.75 4.13 4.48 1b3cA12 VAL 6 HB 0.27 -0.12 0.05 -0.04 2.12 2.27 1b3cA12 VAL 6 HG13 0.36 0.00 -0.35 -0.04 0.97 0.93 1b3cA12 VAL 6 HG23 0.10 0.02 -0.14 -0.04 0.95 0.89 1b3cA12 GLU 7 H 0.17 0.06 0.17 -0.55 8.60 8.45 1b3cA12 GLU 7 HA 0.05 0.23 0.78 -0.75 4.29 4.60 1b3cA12 GLU 7 HB2 0.03 0.46 -0.21 -0.04 2.09 2.34 1b3cA12 GLU 7 HB3 0.06 -0.35 0.07 -0.04 1.99 1.73 1b3cA12 GLU 7 HG2 0.03 -0.15 0.19 -0.04 2.34 2.36 1b3cA12 GLU 7 HG3 0.01 0.14 -0.01 -0.04 2.34 2.44 1b3cA12 LYS 8 H 0.04 0.21 0.16 -0.55 8.42 8.27 1b3cA12 LYS 8 HA 0.02 0.13 0.37 -0.75 4.32 4.09 1b3cA12 LYS 8 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1b3cA12 LYS 8 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 1b3cA12 LYS 8 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 1b3cA12 LYS 8 HG3 0.02 -0.04 0.13 -0.04 1.46 1.53 1b3cA12 LYS 8 HD2 0.03 0.01 0.07 -0.04 1.69 1.76 1b3cA12 LYS 8 HD3 0.02 -0.01 0.06 -0.04 1.68 1.70 1b3cA12 LYS 8 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1b3cA12 LYS 8 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 1b3cA12 THR 9 H 0.05 -0.06 -0.45 -0.55 8.28 7.27 1b3cA12 THR 9 HA 0.04 0.21 0.66 -0.75 4.39 4.54 1b3cA12 THR 9 HB 0.05 0.08 0.08 -0.04 4.32 4.48 1b3cA12 THR 9 HG23 0.03 0.00 -0.05 -0.04 1.22 1.16 1b3cA12 GLY 10 H 0.10 0.33 -0.21 -0.55 8.43 8.10 1b3cA12 GLY 10 HA2 0.17 0.04 0.34 -0.51 4.01 4.04 1b3cA12 GLY 10 HA3 0.11 0.22 0.69 -0.51 4.01 4.52 1b3cA12 CYS 11 H 0.15 -0.10 -0.03 -0.55 8.50 7.98 1b3cA12 CYS 11 HA 0.48 0.12 0.76 -0.75 4.58 5.19 1b3cA12 CYS 11 HB2 0.07 -0.11 0.05 -0.04 2.97 2.93 1b3cA12 CYS 11 HB3 -0.01 0.11 0.03 -0.04 2.97 3.06 1b3cA12 LYS 12 H -0.56 0.05 0.14 -0.55 8.42 7.50 1b3cA12 LYS 12 HA -0.48 0.38 0.41 -0.75 4.32 3.88 1b3cA12 LYS 12 HB2 -0.65 -0.06 0.07 -0.04 1.87 1.19 1b3cA12 LYS 12 HB3 -0.65 -0.08 0.13 -0.04 1.79 1.15 1b3cA12 LYS 12 HG2 -2.31 0.15 0.02 -0.04 1.46 -0.72 1b3cA12 LYS 12 HG3 -2.76 -0.10 0.12 -0.04 1.46 -1.33 1b3cA12 LYS 12 HD2 -2.80 0.02 0.04 -0.04 1.69 -1.09 1b3cA12 LYS 12 HD3 -0.99 -0.04 0.05 -0.04 1.68 0.67 1b3cA12 LYS 12 HE2 -1.18 -0.05 -0.00 -0.04 2.99 1.71 1b3cA12 LYS 12 HE3 -1.09 0.05 -0.02 -0.04 2.99 1.90 1b3cA12 LYS 13 H -0.18 0.09 0.01 -0.55 8.42 7.78 1b3cA12 LYS 13 HA -0.11 0.24 0.80 -0.75 4.32 4.51 1b3cA12 LYS 13 HB2 -0.04 0.09 -0.12 -0.04 1.87 1.77 1b3cA12 LYS 13 HB3 -0.04 -0.12 0.14 -0.04 1.79 1.74 1b3cA12 LYS 13 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.30 1b3cA12 LYS 13 HG3 -0.09 0.05 0.02 -0.04 1.46 1.40 1b3cA12 LYS 13 HD2 -0.04 0.10 -0.13 -0.04 1.69 1.59 1b3cA12 LYS 13 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.63 1b3cA12 LYS 13 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1b3cA12 LYS 13 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1b3cA12 THR 14 H -0.18 0.13 -0.24 -0.55 8.28 7.44 1b3cA12 THR 14 HA -0.10 0.11 0.14 -0.75 4.39 3.79 1b3cA12 THR 14 HB -0.14 -0.04 0.01 -0.04 4.32 4.12 1b3cA12 THR 14 HG23 -0.10 -0.01 -0.13 -0.04 1.22 0.94 1b3cA12 CYS 15 H -0.08 0.04 -0.13 -0.55 8.50 7.78 1b3cA12 CYS 15 HA -0.49 0.24 0.87 -0.75 4.58 4.45 1b3cA12 CYS 15 HB2 -0.08 -0.07 0.03 -0.04 2.97 2.81 1b3cA12 CYS 15 HB3 -0.09 0.17 -0.16 -0.04 2.97 2.86 1b3cA12 TYR 16 H -0.25 0.19 0.11 -0.55 8.29 7.79 1b3cA12 TYR 16 HA 0.19 0.20 0.71 -0.75 4.56 4.90 1b3cA12 TYR 16 HB2 0.05 0.01 0.03 -0.04 3.06 3.11 1b3cA12 TYR 16 HB3 0.06 0.04 0.11 -0.04 2.98 3.15 1b3cA12 TYR 16 HD2 0.03 0.02 -0.07 -0.04 7.15 7.10 1b3cA12 TYR 16 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 1b3cA12 LYS 17 H 0.04 0.00 -0.22 -0.55 8.42 7.70 1b3cA12 LYS 17 HA 0.07 0.22 0.89 -0.75 4.32 4.74 1b3cA12 LYS 17 HB2 0.08 -0.11 0.10 -0.04 1.87 1.90 1b3cA12 LYS 17 HB3 0.05 0.05 0.07 -0.04 1.79 1.92 1b3cA12 LYS 17 HG2 0.07 0.00 -0.01 -0.04 1.46 1.49 1b3cA12 LYS 17 HG3 0.07 0.11 0.02 -0.04 1.46 1.62 1b3cA12 LYS 17 HD2 0.11 0.08 -0.11 -0.04 1.69 1.73 1b3cA12 LYS 17 HD3 0.17 -0.19 -0.27 -0.04 1.68 1.35 1b3cA12 LYS 17 HE2 0.15 -0.01 -0.02 -0.04 2.99 3.07 1b3cA12 LYS 17 HE3 0.12 -0.04 -0.00 -0.04 2.99 3.03 1b3cA12 LEU 18 H -0.05 0.19 -0.05 -0.55 8.37 7.91 1b3cA12 LEU 18 HA -0.19 -0.03 0.37 -0.75 4.35 3.75 1b3cA12 LEU 18 HB2 -0.17 0.05 0.07 -0.04 1.64 1.54 1b3cA12 LEU 18 HB3 -0.29 0.00 0.08 -0.04 1.64 1.39 1b3cA12 LEU 18 HG -0.46 0.07 -0.04 -0.04 1.64 1.18 1b3cA12 LEU 18 HD13 -0.85 0.02 0.02 -0.04 0.93 0.08 1b3cA12 LEU 18 HD23 -0.85 -0.01 -0.02 -0.04 0.89 -0.03 1b3cA12 GLY 19 H -0.13 0.20 0.25 -0.55 8.43 8.22 1b3cA12 GLY 19 HA2 -0.13 0.05 0.37 -0.51 4.01 3.79 1b3cA12 GLY 19 HA3 -0.07 0.17 0.70 -0.51 4.01 4.29 1b3cA12 GLU 20 H -0.05 0.16 0.13 -0.55 8.60 8.28 1b3cA12 GLU 20 HA 0.10 0.06 0.36 -0.75 4.29 4.06 1b3cA12 GLU 20 HB2 -0.00 0.00 0.22 -0.04 2.09 2.26 1b3cA12 GLU 20 HB3 0.04 -0.02 0.26 -0.04 1.99 2.23 1b3cA12 GLU 20 HG2 0.11 0.02 0.04 -0.04 2.34 2.47 1b3cA12 GLU 20 HG3 0.09 0.03 0.06 -0.04 2.34 2.47 1b3cA12 ASN 21 H 0.14 0.24 0.49 -0.55 8.53 8.85 1b3cA12 ASN 21 HA 0.08 0.09 0.44 -0.75 4.76 4.62 1b3cA12 ASN 21 HB2 0.08 0.14 0.22 -0.04 2.88 3.29 1b3cA12 ASN 21 HB3 0.11 -0.09 0.22 -0.04 2.79 2.99 1b3cA12 ASN 21 HD21 0.02 0.27 0.06 -0.04 7.03 7.34 1b3cA12 ASN 21 HD22 0.03 -0.15 0.05 -0.04 7.74 7.63 1b3cA12 ASP 22 H 0.07 0.47 0.30 -0.55 8.40 8.70 1b3cA12 ASP 22 HA 0.04 0.06 0.32 -0.75 4.63 4.30 1b3cA12 ASP 22 HB2 0.01 -0.05 0.21 -0.04 2.71 2.84 1b3cA12 ASP 22 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66 1b3cA12 PHE 23 H 0.14 0.09 -0.15 -0.55 8.34 7.87 1b3cA12 PHE 23 HA -0.02 0.05 0.33 -0.75 4.62 4.23 1b3cA12 PHE 23 HB2 0.01 -0.03 0.10 -0.04 3.15 3.19 1b3cA12 PHE 23 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 1b3cA12 PHE 23 HD2 0.00 -0.01 0.00 -0.04 7.28 7.24 1b3cA12 PHE 23 HE2 0.01 0.02 -0.00 -0.04 7.38 7.36 1b3cA12 PHE 23 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 1b3cA12 CYS 24 H 0.19 0.06 -0.18 -0.55 8.50 8.03 1b3cA12 CYS 24 HA 0.09 0.04 0.36 -0.75 4.58 4.32 1b3cA12 CYS 24 HB2 0.06 -0.07 0.06 -0.04 2.97 2.98 1b3cA12 CYS 24 HB3 0.08 0.05 -0.08 -0.04 2.97 2.98 1b3cA12 ASN 25 H 0.10 0.55 -0.28 -0.55 8.53 8.35 1b3cA12 ASN 25 HA 0.05 0.11 0.29 -0.75 4.76 4.46 1b3cA12 ASN 25 HB2 0.08 -0.00 0.02 -0.04 2.88 2.94 1b3cA12 ASN 25 HB3 0.01 -0.08 0.22 -0.04 2.79 2.90 1b3cA12 ASN 25 HD21 -0.10 -0.03 0.01 -0.04 7.03 6.87 1b3cA12 ASN 25 HD22 -0.05 0.01 -0.23 -0.04 7.74 7.43 1b3cA12 ARG 26 H -0.02 0.41 -0.02 -0.55 8.46 8.28 1b3cA12 ARG 26 HA -0.11 -0.00 0.42 -0.75 4.34 3.89 1b3cA12 ARG 26 HB2 -0.10 0.02 0.14 -0.04 1.90 1.92 1b3cA12 ARG 26 HB3 -0.16 0.05 0.01 -0.04 1.80 1.66 1b3cA12 ARG 26 HG2 -0.19 -0.01 0.01 -0.04 1.67 1.44 1b3cA12 ARG 26 HG3 -0.20 -0.04 0.08 -0.04 1.67 1.46 1b3cA12 ARG 26 HD2 -0.11 0.01 0.01 -0.04 3.22 3.09 1b3cA12 ARG 26 HD3 -0.10 -0.00 0.02 -0.04 3.22 3.10 1b3cA12 GLU 27 H -0.00 0.41 -0.19 -0.55 8.60 8.27 1b3cA12 GLU 27 HA -0.16 -0.05 0.29 -0.75 4.29 3.62 1b3cA12 GLU 27 HB2 0.11 0.07 0.10 -0.04 2.09 2.32 1b3cA12 GLU 27 HB3 0.07 0.04 0.15 -0.04 1.99 2.21 1b3cA12 GLU 27 HG2 0.18 0.06 -0.07 -0.04 2.34 2.46 1b3cA12 GLU 27 HG3 0.12 -0.06 -0.00 -0.04 2.34 2.36 1b3cA12 CYS 28 H 0.02 0.69 -0.38 -0.55 8.50 8.28 1b3cA12 CYS 28 HA 0.11 -0.01 0.36 -0.75 4.58 4.29 1b3cA12 CYS 28 HB2 0.02 -0.05 -0.03 -0.04 2.97 2.86 1b3cA12 CYS 28 HB3 -0.00 0.08 0.02 -0.04 2.97 3.03 1b3cA12 LYS 29 H -0.03 0.30 -0.14 -0.55 8.42 8.00 1b3cA12 LYS 29 HA 0.02 -0.10 0.27 -0.75 4.32 3.76 1b3cA12 LYS 29 HB2 -0.11 0.23 0.30 -0.04 1.87 2.24 1b3cA12 LYS 29 HB3 -0.05 -0.12 0.06 -0.04 1.79 1.64 1b3cA12 LYS 29 HG2 -0.05 -0.01 -0.06 -0.04 1.46 1.29 1b3cA12 LYS 29 HG3 -0.08 0.03 -0.04 -0.04 1.46 1.33 1b3cA12 LYS 29 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.48 1b3cA12 LYS 29 HD3 -0.08 -0.08 0.00 -0.04 1.68 1.49 1b3cA12 LYS 29 HE2 -0.05 0.16 0.01 -0.04 2.99 3.07 1b3cA12 LYS 29 HE3 -0.08 -0.00 0.02 -0.04 2.99 2.90 1b3cA12 TRP 30 H -0.13 0.10 -0.02 -0.55 7.97 7.38 1b3cA12 TRP 30 HA 0.02 -0.15 0.36 -0.75 4.62 4.10 1b3cA12 TRP 30 HB2 0.02 0.25 -0.79 -0.04 3.23 2.67 1b3cA12 TRP 30 HB3 0.02 0.04 0.04 -0.04 3.23 3.29 1b3cA12 TRP 30 HD1 0.02 0.28 0.01 -0.04 7.22 7.49 1b3cA12 TRP 30 HE1 0.03 -0.08 0.00 -0.04 10.20 10.11 1b3cA12 TRP 30 HE3 0.02 -0.03 0.06 -0.04 7.59 7.60 1b3cA12 TRP 30 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.37 1b3cA12 TRP 30 HZ3 0.01 -0.05 0.01 -0.04 7.13 7.06 1b3cA12 TRP 30 HH2 0.01 -0.04 -0.00 -0.04 7.19 7.12 1b3cA12 LYS 31 H 0.38 0.01 0.07 -0.55 8.42 8.33 1b3cA12 LYS 31 HA 0.14 -0.04 0.32 -0.75 4.32 3.98 1b3cA12 LYS 31 HB2 0.27 -0.00 0.11 -0.04 1.87 2.20 1b3cA12 LYS 31 HB3 0.20 0.02 0.02 -0.04 1.79 1.99 1b3cA12 LYS 31 HG2 0.09 -0.01 0.06 -0.04 1.46 1.56 1b3cA12 LYS 31 HG3 0.11 0.01 0.05 -0.04 1.46 1.59 1b3cA12 LYS 31 HD2 0.08 -0.08 0.10 -0.04 1.69 1.74 1b3cA12 LYS 31 HD3 0.04 0.02 0.04 -0.04 1.68 1.74 1b3cA12 LYS 31 HE2 0.07 0.00 0.02 -0.04 2.99 3.04 1b3cA12 LYS 31 HE3 0.09 0.01 0.02 -0.04 2.99 3.07 1b3cA12 HIS 32 H 0.08 0.04 0.16 -0.55 8.41 8.16 1b3cA12 HIS 32 HA 0.02 -0.03 0.31 -0.75 4.63 4.18 1b3cA12 HIS 32 HB2 0.04 -0.04 -0.76 -0.04 3.26 2.45 1b3cA12 HIS 32 HB3 -0.01 0.08 0.25 -0.04 3.20 3.48 1b3cA12 HIS 32 HD2 0.02 -0.05 -0.04 -0.04 6.97 6.85 1b3cA12 HIS 32 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 1b3cA12 ILE 33 H 0.07 -0.19 -0.09 -0.55 8.25 7.49 1b3cA12 ILE 33 HA 0.05 0.14 0.82 -0.75 4.18 4.44 1b3cA12 ILE 33 HB 0.13 0.33 0.14 -0.04 1.89 2.45 1b3cA12 ILE 33 HG12 0.06 -0.06 -0.03 -0.04 1.49 1.42 1b3cA12 ILE 33 HG13 0.12 0.12 -0.49 -0.04 1.21 0.92 1b3cA12 ILE 33 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.78 1b3cA12 ILE 33 HD13 0.12 0.01 -0.01 -0.04 0.88 0.96 1b3cA12 GLY 34 H 0.04 0.01 0.12 -0.55 8.43 8.05 1b3cA12 GLY 34 HA2 0.00 -0.07 0.30 -0.51 4.01 3.73 1b3cA12 GLY 34 HA3 -0.00 0.19 0.79 -0.51 4.01 4.49 1b3cA12 GLY 35 H 0.02 0.02 0.07 -0.55 8.43 7.99 1b3cA12 GLY 35 HA2 -0.01 0.18 0.63 -0.51 4.01 4.31 1b3cA12 GLY 35 HA3 0.00 0.06 0.13 -0.51 4.01 3.70 1b3cA12 SER 36 H -0.01 0.26 0.08 -0.55 8.46 8.24 1b3cA12 SER 36 HA -0.02 0.10 0.70 -0.75 4.49 4.51 1b3cA12 SER 36 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 1b3cA12 SER 36 HB3 0.01 0.09 0.19 -0.04 3.93 4.18 1b3cA12 TYR 37 H 0.06 0.35 0.17 -0.55 8.29 8.32 1b3cA12 TYR 37 HA 0.01 0.11 0.69 -0.75 4.56 4.61 1b3cA12 TYR 37 HB2 0.03 -0.02 -0.25 -0.04 3.06 2.78 1b3cA12 TYR 37 HB3 0.07 -0.05 0.03 -0.04 2.98 2.99 1b3cA12 TYR 37 HD2 0.11 0.01 -0.07 -0.04 7.15 7.16 1b3cA12 TYR 37 HE2 0.07 -0.03 -0.01 -0.04 6.85 6.84 1b3cA12 GLY 38 H 0.11 0.23 0.13 -0.55 8.43 8.36 1b3cA12 GLY 38 HA2 -0.43 0.16 1.07 -0.51 4.01 4.31 1b3cA12 GLY 38 HA3 -0.11 0.06 0.31 -0.51 4.01 3.76 1b3cA12 TYR 39 H -0.53 0.71 0.33 -0.55 8.29 8.25 1b3cA12 TYR 39 HA 0.08 0.07 0.51 -0.75 4.56 4.46 1b3cA12 TYR 39 HB2 0.06 -0.05 0.14 -0.04 3.06 3.17 1b3cA12 TYR 39 HB3 0.10 0.09 -0.05 -0.04 2.98 3.08 1b3cA12 TYR 39 HD2 0.12 0.02 -0.48 -0.04 7.15 6.78 1b3cA12 TYR 39 HE2 -0.02 0.01 -0.18 -0.04 6.85 6.61 1b3cA12 CYS 40 H 0.27 0.29 0.30 -0.55 8.50 8.81 1b3cA12 CYS 40 HA 0.19 0.44 1.12 -0.75 4.58 5.57 1b3cA12 CYS 40 HB2 0.07 0.05 0.16 -0.04 2.97 3.21 1b3cA12 CYS 40 HB3 -0.03 -0.14 0.06 -0.04 2.97 2.82 1b3cA12 TYR 41 H 0.23 0.50 0.16 -0.55 8.29 8.63 1b3cA12 TYR 41 HA -0.06 0.06 0.84 -0.75 4.56 4.65 1b3cA12 TYR 41 HB2 0.17 0.02 -0.25 -0.04 3.06 2.96 1b3cA12 TYR 41 HB3 -0.10 0.06 0.12 -0.04 2.98 3.03 1b3cA12 TYR 41 HD2 -0.06 0.01 -0.12 -0.04 7.15 6.94 1b3cA12 TYR 41 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.72 1b3cA12 GLY 42 H -0.39 0.08 0.10 -0.55 8.43 7.68 1b3cA12 GLY 42 HA2 -0.03 0.04 0.31 -0.51 4.01 3.81 1b3cA12 GLY 42 HA3 0.12 0.25 0.73 -0.51 4.01 4.60 1b3cA12 PHE 43 H -0.47 -0.09 -0.01 -0.55 8.34 7.21 1b3cA12 PHE 43 HA -0.03 0.04 0.32 -0.75 4.62 4.19 1b3cA12 PHE 43 HB2 -0.03 0.35 0.13 -0.04 3.15 3.56 1b3cA12 PHE 43 HB3 -0.05 0.00 0.20 -0.04 3.06 3.17 1b3cA12 PHE 43 HD2 -0.01 0.18 -0.17 -0.04 7.28 7.24 1b3cA12 PHE 43 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 1b3cA12 PHE 43 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 1b3cA12 GLY 44 H 0.07 0.04 -0.09 -0.55 8.43 7.90 1b3cA12 GLY 44 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.75 1b3cA12 GLY 44 HA3 0.12 0.19 0.12 -0.51 4.01 3.93 1b3cA12 CYS 45 H 0.10 0.05 -0.07 -0.55 8.50 8.03 1b3cA12 CYS 45 HA 0.12 0.12 0.53 -0.75 4.58 4.60 1b3cA12 CYS 45 HB2 0.07 -0.11 0.18 -0.04 2.97 3.06 1b3cA12 CYS 45 HB3 0.07 0.07 0.02 -0.04 2.97 3.09 1b3cA12 TYR 46 H 0.13 0.67 0.55 -0.55 8.29 9.09 1b3cA12 TYR 46 HA -0.43 0.21 1.03 -0.75 4.56 4.61 1b3cA12 TYR 46 HB2 -0.30 -0.06 0.03 -0.04 3.06 2.68 1b3cA12 TYR 46 HB3 -0.25 -0.08 0.02 -0.04 2.98 2.64 1b3cA12 TYR 46 HD2 -1.71 -0.08 -0.13 -0.04 7.15 5.19 1b3cA12 TYR 46 HE2 -0.26 -0.03 -0.17 -0.04 6.85 6.35 1b3cA12 CYS 47 H -0.76 0.66 0.35 -0.55 8.50 8.19 1b3cA12 CYS 47 HA -0.31 0.10 1.04 -0.75 4.58 4.66 1b3cA12 CYS 47 HB2 -0.20 0.01 -0.03 -0.04 2.97 2.71 1b3cA12 CYS 47 HB3 -0.13 0.05 -0.14 -0.04 2.97 2.71 1b3cA12 GLU 48 H -0.17 0.58 0.30 -0.55 8.60 8.76 1b3cA12 GLU 48 HA -0.14 0.14 0.95 -0.75 4.29 4.48 1b3cA12 GLU 48 HB2 -0.02 0.03 0.20 -0.04 2.09 2.26 1b3cA12 GLU 48 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 1b3cA12 GLU 48 HG2 -0.12 0.02 -0.38 -0.04 2.34 1.83 1b3cA12 GLU 48 HG3 -0.13 0.02 -0.08 -0.04 2.34 2.11 1b3cA12 GLY 49 H -0.06 0.52 0.12 -0.55 8.43 8.46 1b3cA12 GLY 49 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 1b3cA12 GLY 49 HA3 -0.01 0.02 0.94 -0.51 4.01 4.45 1b3cA12 LEU 50 H -0.07 0.17 0.16 -0.55 8.37 8.08 1b3cA12 LEU 50 HA -0.02 0.16 0.47 -0.75 4.35 4.20 1b3cA12 LEU 50 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 1b3cA12 LEU 50 HB3 -0.03 0.06 -0.09 -0.04 1.64 1.54 1b3cA12 LEU 50 HG -0.12 -0.03 -0.05 -0.04 1.64 1.40 1b3cA12 LEU 50 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1b3cA12 LEU 50 HD23 -0.05 -0.01 -0.33 -0.04 0.89 0.46 1b3cA12 PRO 51 HA -0.01 0.05 0.40 -0.51 4.44 4.36 1b3cA12 PRO 51 HB2 -0.01 -0.19 0.03 -0.04 2.28 2.07 1b3cA12 PRO 51 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 1b3cA12 PRO 51 HG2 -0.00 0.04 0.13 -0.04 2.03 2.15 1b3cA12 PRO 51 HG3 -0.01 0.03 0.18 -0.04 2.03 2.19 1b3cA12 PRO 51 HD2 -0.01 0.05 0.24 -0.04 3.68 3.93 1b3cA12 PRO 51 HD3 -0.01 0.59 0.50 -0.04 3.65 4.69 1b3cA12 ASP 52 H -0.01 0.10 0.17 -0.55 8.40 8.12 1b3cA12 ASP 52 HA -0.01 0.15 0.36 -0.75 4.63 4.38 1b3cA12 ASP 52 HB2 -0.00 -0.08 0.18 -0.04 2.71 2.76 1b3cA12 ASP 52 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 1b3cA12 SER 53 H -0.00 -0.03 -0.35 -0.55 8.46 7.53 1b3cA12 SER 53 HA -0.00 0.01 0.32 -0.75 4.49 4.06 1b3cA12 SER 53 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 1b3cA12 SER 53 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 1b3cA12 THR 54 H -0.00 0.45 -0.63 -0.55 8.28 7.55 1b3cA12 THR 54 HA 0.01 0.03 0.70 -0.75 4.39 4.38 1b3cA12 THR 54 HB -0.00 0.15 0.02 -0.04 4.32 4.45 1b3cA12 THR 54 HG23 0.01 -0.02 -0.26 -0.04 1.22 0.91 1b3cA12 GLN 55 H 0.01 0.10 0.13 -0.55 8.47 8.17 1b3cA12 GLN 55 HA 0.01 0.15 0.72 -0.75 4.36 4.49 1b3cA12 GLN 55 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1b3cA12 GLN 55 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 1b3cA12 GLN 55 HG2 -0.00 0.06 -0.04 -0.04 2.40 2.37 1b3cA12 GLN 55 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.25 1b3cA12 GLN 55 HE21 -0.02 -0.11 -0.02 -0.04 6.97 6.77 1b3cA12 GLN 55 HE22 -0.05 0.13 -0.01 -0.04 7.69 7.72 1b3cA12 THR 56 H 0.03 0.18 0.09 -0.55 8.28 8.03 1b3cA12 THR 56 HA 0.10 0.12 0.77 -0.75 4.39 4.63 1b3cA12 THR 56 HB 0.12 -0.02 0.10 -0.04 4.32 4.49 1b3cA12 THR 56 HG23 0.04 0.00 -0.29 -0.04 1.22 0.94 1b3cA12 TRP 57 H 0.34 0.77 0.20 -0.55 7.97 8.73 1b3cA12 TRP 57 HA 0.04 -0.09 0.31 -0.75 4.62 4.12 1b3cA12 TRP 57 HB2 0.08 0.30 -0.11 -0.04 3.23 3.46 1b3cA12 TRP 57 HB3 0.13 -0.14 -0.01 -0.04 3.23 3.17 1b3cA12 TRP 57 HD1 0.02 -0.08 -0.24 -0.04 7.22 6.87 1b3cA12 TRP 57 HE1 -0.01 0.31 0.48 -0.04 10.20 10.94 1b3cA12 TRP 57 HE3 -0.02 0.05 -0.17 -0.04 7.59 7.41 1b3cA12 TRP 57 HZ2 -0.02 -0.07 0.11 -0.04 7.44 7.42 1b3cA12 TRP 57 HZ3 -0.06 0.01 0.01 -0.04 7.13 7.05 1b3cA12 TRP 57 HH2 -0.04 -0.00 0.04 -0.04 7.19 7.15 1b3cA12 PRO 58 HA -2.31 -0.01 0.41 -0.51 4.44 2.02 1b3cA12 PRO 58 HB2 -0.87 0.21 0.07 -0.04 2.28 1.65 1b3cA12 PRO 58 HB3 -2.73 -0.09 0.17 -0.04 2.02 -0.67 1b3cA12 PRO 58 HG2 -0.31 0.07 0.07 -0.04 2.03 1.82 1b3cA12 PRO 58 HG3 -0.36 -0.04 0.09 -0.04 2.03 1.67 1b3cA12 PRO 58 HD2 -0.06 0.10 0.28 -0.04 3.68 3.96 1b3cA12 PRO 58 HD3 0.18 0.05 0.21 -0.04 3.65 4.05 1b3cA12 LEU 59 H -0.71 -0.02 0.17 -0.55 8.37 7.26 1b3cA12 LEU 59 HA -0.15 0.11 0.43 -0.75 4.35 3.98 1b3cA12 LEU 59 HB2 -0.21 -0.12 0.17 -0.04 1.64 1.43 1b3cA12 LEU 59 HB3 -0.13 0.15 -0.08 -0.04 1.64 1.54 1b3cA12 LEU 59 HG -0.06 -0.01 0.06 -0.04 1.64 1.59 1b3cA12 LEU 59 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 1b3cA12 LEU 59 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 1b3cA12 PRO 60 HA -0.08 0.11 0.27 -0.51 4.44 4.23 1b3cA12 PRO 60 HB2 -0.05 -0.12 0.11 -0.04 2.28 2.17 1b3cA12 PRO 60 HB3 -0.05 0.05 0.16 -0.04 2.02 2.14 1b3cA12 PRO 60 HG2 -0.04 0.03 0.06 -0.04 2.03 2.03 1b3cA12 PRO 60 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 1b3cA12 PRO 60 HD2 -0.08 0.15 0.14 -0.04 3.68 3.85 1b3cA12 PRO 60 HD3 -0.07 0.19 0.17 -0.04 3.65 3.90 1b3cA12 ASN 61 H -0.05 0.12 0.11 -0.55 8.53 8.16 1b3cA12 ASN 61 HA -0.06 0.06 0.35 -0.75 4.76 4.35 1b3cA12 ASN 61 HB2 -0.03 0.02 0.05 -0.04 2.88 2.87 1b3cA12 ASN 61 HB3 -0.04 0.00 0.14 -0.04 2.79 2.86 1b3cA12 ASN 61 HD21 -0.03 0.02 0.06 -0.04 7.03 7.04 1b3cA12 ASN 61 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1b3cA12 LYS 62 H -0.06 -0.07 -0.77 -0.55 8.42 6.98 1b3cA12 LYS 62 HA -0.04 0.08 0.56 -0.75 4.32 4.16 1b3cA12 LYS 62 HB2 -0.03 -0.09 0.02 -0.04 1.87 1.72 1b3cA12 LYS 62 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.79 1b3cA12 LYS 62 HG2 -0.02 0.16 0.00 -0.04 1.46 1.56 1b3cA12 LYS 62 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 1b3cA12 LYS 62 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1b3cA12 LYS 62 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1b3cA12 LYS 62 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 1b3cA12 LYS 62 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1b3cA12 THR 63 H -0.08 0.29 -0.06 -0.55 8.28 7.88 1b3cA12 THR 63 HA -0.23 0.01 0.34 -0.75 4.39 3.76 1b3cA12 THR 63 HB -0.06 -0.05 -0.01 -0.04 4.32 4.16 1b3cA12 THR 63 HG23 -0.35 -0.04 0.11 -0.04 1.22 0.90 1b3cA12 CYS 64 H -0.03 0.06 0.11 -0.55 8.50 8.09 1b3cA12 CYS 64 HA 0.07 0.23 0.21 -0.75 4.58 4.33 1b3cA12 CYS 64 HB2 0.39 0.35 -0.05 -0.04 2.97 3.61 1b3cA12 CYS 64 HB3 0.30 -0.09 0.03 -0.04 2.97 3.18