============================================================================= 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 -1.861 -2.496 4.818 -99.200 -91.000 TYR 16 0.840 -3.041 -13.471 -3.879 -99.200 -91.000 PHE 23 1.000 1.650 -8.123 -7.388 -99.200 -91.000 TRP 30 1.040 4.454 3.601 -6.044 -99.200 -91.000 TRP6 30 1.020 5.610 4.258 -4.036 -99.200 -91.000 HIS 32 0.900 12.164 6.797 -5.265 -99.200 -91.000 TYR 37 0.840 12.277 -3.255 3.488 -99.200 -91.000 TYR 39 0.840 6.907 -5.087 5.245 -99.200 -91.000 TYR 41 0.840 3.144 -6.437 8.927 -99.200 -91.000 PHE 43 1.000 -2.761 -13.546 4.529 -99.200 -91.000 TYR 46 0.840 1.322 -1.149 7.230 -99.200 -91.000 TRP 57 1.040 -8.314 0.724 2.082 -99.200 -91.000 TRP6 57 1.020 -8.927 -1.211 3.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3cA13 LYS 1 HA 0.00 -0.08 0.22 -0.75 4.32 3.71 1b3cA13 LYS 1 HB2 0.01 -0.06 0.03 -0.04 1.87 1.80 1b3cA13 LYS 1 HB3 0.00 0.29 0.11 -0.04 1.79 2.15 1b3cA13 LYS 1 HG2 0.00 -0.01 -0.30 -0.04 1.46 1.12 1b3cA13 LYS 1 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.33 1b3cA13 LYS 1 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.56 1b3cA13 LYS 1 HD3 0.01 0.04 -0.08 -0.04 1.68 1.62 1b3cA13 LYS 1 HE2 0.03 0.07 -0.10 -0.04 2.99 2.94 1b3cA13 LYS 1 HE3 0.03 0.03 -0.10 -0.04 2.99 2.91 1b3cA13 ASP 2 H -0.01 0.07 0.13 -0.55 8.40 8.04 1b3cA13 ASP 2 HA -0.25 0.02 0.72 -0.75 4.63 4.37 1b3cA13 ASP 2 HB2 0.10 -0.00 0.12 -0.04 2.71 2.89 1b3cA13 ASP 2 HB3 -0.18 0.03 0.06 -0.04 2.70 2.58 1b3cA13 GLY 3 H -0.61 0.57 0.43 -0.55 8.43 8.28 1b3cA13 GLY 3 HA2 0.11 0.15 0.59 -0.51 4.01 4.35 1b3cA13 GLY 3 HA3 -0.01 0.05 0.30 -0.51 4.01 3.84 1b3cA13 TYR 4 H 0.28 0.29 0.13 -0.55 8.29 8.44 1b3cA13 TYR 4 HA 0.15 0.14 0.98 -0.75 4.56 5.08 1b3cA13 TYR 4 HB2 0.38 0.13 0.08 -0.04 3.06 3.61 1b3cA13 TYR 4 HB3 0.29 -0.00 0.06 -0.04 2.98 3.28 1b3cA13 TYR 4 HD2 0.21 0.10 -0.13 -0.04 7.15 7.29 1b3cA13 TYR 4 HE2 -0.03 -0.07 -0.47 -0.04 6.85 6.23 1b3cA13 LEU 5 H 0.15 0.17 0.13 -0.55 8.37 8.26 1b3cA13 LEU 5 HA 0.17 0.07 0.43 -0.75 4.35 4.27 1b3cA13 LEU 5 HB2 0.08 -0.01 0.16 -0.04 1.64 1.83 1b3cA13 LEU 5 HB3 0.11 0.09 -0.02 -0.04 1.64 1.78 1b3cA13 LEU 5 HG 0.20 0.04 0.05 -0.04 1.64 1.89 1b3cA13 LEU 5 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.04 1b3cA13 LEU 5 HD23 0.36 0.02 0.00 -0.04 0.89 1.23 1b3cA13 VAL 6 H 0.14 0.14 0.15 -0.55 8.24 8.12 1b3cA13 VAL 6 HA -0.05 0.15 0.68 -0.75 4.13 4.16 1b3cA13 VAL 6 HB 0.17 -0.01 -0.02 -0.04 2.12 2.22 1b3cA13 VAL 6 HG13 0.39 -0.01 -0.33 -0.04 0.97 0.98 1b3cA13 VAL 6 HG23 0.12 0.00 -0.16 -0.04 0.95 0.87 1b3cA13 GLU 7 H -0.02 0.56 0.13 -0.55 8.60 8.73 1b3cA13 GLU 7 HA 0.00 0.20 0.73 -0.75 4.29 4.46 1b3cA13 GLU 7 HB2 -0.08 0.20 -0.21 -0.04 2.09 1.96 1b3cA13 GLU 7 HB3 -0.02 -0.28 -0.03 -0.04 1.99 1.62 1b3cA13 GLU 7 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.25 1b3cA13 GLU 7 HG3 -0.08 0.12 -0.24 -0.04 2.34 2.09 1b3cA13 LYS 8 H 0.03 0.19 0.13 -0.55 8.42 8.22 1b3cA13 LYS 8 HA 0.04 0.12 0.35 -0.75 4.32 4.07 1b3cA13 LYS 8 HB2 0.03 -0.01 0.18 -0.04 1.87 2.03 1b3cA13 LYS 8 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 1b3cA13 LYS 8 HG2 0.03 -0.00 0.03 -0.04 1.46 1.47 1b3cA13 LYS 8 HG3 0.03 0.03 0.09 -0.04 1.46 1.57 1b3cA13 LYS 8 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 1b3cA13 LYS 8 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 1b3cA13 LYS 8 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1b3cA13 LYS 8 HE3 0.02 -0.00 0.03 -0.04 2.99 2.99 1b3cA13 THR 9 H 0.02 -0.03 -0.51 -0.55 8.28 7.21 1b3cA13 THR 9 HA 0.03 0.18 0.57 -0.75 4.39 4.41 1b3cA13 THR 9 HB 0.02 0.05 0.11 -0.04 4.32 4.46 1b3cA13 THR 9 HG23 0.02 0.02 -0.04 -0.04 1.22 1.17 1b3cA13 GLY 10 H 0.05 0.86 -0.40 -0.55 8.43 8.40 1b3cA13 GLY 10 HA2 0.12 0.01 0.29 -0.51 4.01 3.92 1b3cA13 GLY 10 HA3 0.11 0.29 0.51 -0.51 4.01 4.41 1b3cA13 CYS 11 H 0.02 -0.11 -0.38 -0.55 8.50 7.48 1b3cA13 CYS 11 HA 0.04 0.13 0.59 -0.75 4.58 4.59 1b3cA13 CYS 11 HB2 -0.07 0.00 0.02 -0.04 2.97 2.87 1b3cA13 CYS 11 HB3 -0.09 -0.02 0.15 -0.04 2.97 2.97 1b3cA13 LYS 12 H -0.43 0.08 0.14 -0.55 8.42 7.65 1b3cA13 LYS 12 HA -0.63 0.29 0.73 -0.75 4.32 3.95 1b3cA13 LYS 12 HB2 -0.90 -0.05 0.11 -0.04 1.87 0.99 1b3cA13 LYS 12 HB3 -2.20 0.06 0.04 -0.04 1.79 -0.36 1b3cA13 LYS 12 HG2 -0.46 -0.08 0.02 -0.04 1.46 0.90 1b3cA13 LYS 12 HG3 -0.54 0.00 -0.06 -0.04 1.46 0.82 1b3cA13 LYS 12 HD2 -0.59 0.05 0.02 -0.04 1.69 1.12 1b3cA13 LYS 12 HD3 -1.46 0.03 0.04 -0.04 1.68 0.25 1b3cA13 LYS 12 HE2 -0.20 -0.09 0.09 -0.04 2.99 2.75 1b3cA13 LYS 12 HE3 -0.18 0.00 0.03 -0.04 2.99 2.80 1b3cA13 LYS 13 H -0.39 0.21 0.00 -0.55 8.42 7.69 1b3cA13 LYS 13 HA -0.21 0.15 0.77 -0.75 4.32 4.27 1b3cA13 LYS 13 HB2 -0.16 0.08 -0.27 -0.04 1.87 1.48 1b3cA13 LYS 13 HB3 -0.19 -0.09 0.16 -0.04 1.79 1.63 1b3cA13 LYS 13 HG2 -0.16 0.05 0.03 -0.04 1.46 1.34 1b3cA13 LYS 13 HG3 -0.15 0.01 -0.07 -0.04 1.46 1.21 1b3cA13 LYS 13 HD2 -0.34 -0.08 -0.17 -0.04 1.69 1.06 1b3cA13 LYS 13 HD3 -0.31 0.05 -0.08 -0.04 1.68 1.30 1b3cA13 LYS 13 HE2 -0.93 -0.03 -0.07 -0.04 2.99 1.91 1b3cA13 LYS 13 HE3 -0.24 0.02 -0.05 -0.04 2.99 2.69 1b3cA13 THR 14 H -0.24 0.12 0.00 -0.55 8.28 7.61 1b3cA13 THR 14 HA -0.21 0.21 0.46 -0.75 4.39 4.10 1b3cA13 THR 14 HB -0.27 -0.07 0.05 -0.04 4.32 3.98 1b3cA13 THR 14 HG23 -0.27 -0.08 0.04 -0.04 1.22 0.87 1b3cA13 CYS 15 H -0.13 0.10 -0.35 -0.55 8.50 7.58 1b3cA13 CYS 15 HA -0.09 0.23 0.78 -0.75 4.58 4.75 1b3cA13 CYS 15 HB2 0.08 -0.10 -0.03 -0.04 2.97 2.88 1b3cA13 CYS 15 HB3 -0.08 0.09 -0.16 -0.04 2.97 2.78 1b3cA13 TYR 16 H 0.42 0.09 0.12 -0.55 8.29 8.36 1b3cA13 TYR 16 HA 0.14 0.23 0.83 -0.75 4.56 5.00 1b3cA13 TYR 16 HB2 0.09 -0.01 0.04 -0.04 3.06 3.13 1b3cA13 TYR 16 HB3 0.06 0.05 0.07 -0.04 2.98 3.11 1b3cA13 TYR 16 HD2 0.04 -0.04 -0.00 -0.04 7.15 7.11 1b3cA13 TYR 16 HE2 -0.01 0.05 -0.07 -0.04 6.85 6.78 1b3cA13 LYS 17 H 0.24 -0.06 0.02 -0.55 8.42 8.06 1b3cA13 LYS 17 HA 0.14 0.22 0.82 -0.75 4.32 4.75 1b3cA13 LYS 17 HB2 0.16 -0.14 0.20 -0.04 1.87 2.05 1b3cA13 LYS 17 HB3 0.11 0.13 0.06 -0.04 1.79 2.04 1b3cA13 LYS 17 HG2 0.12 0.12 -0.10 -0.04 1.46 1.57 1b3cA13 LYS 17 HG3 0.19 -0.12 -0.06 -0.04 1.46 1.43 1b3cA13 LYS 17 HD2 0.10 -0.06 0.04 -0.04 1.69 1.72 1b3cA13 LYS 17 HD3 0.07 0.07 0.01 -0.04 1.68 1.78 1b3cA13 LYS 17 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 1b3cA13 LYS 17 HE3 0.06 -0.05 0.01 -0.04 2.99 2.98 1b3cA13 LEU 18 H 0.11 0.23 -0.03 -0.55 8.37 8.12 1b3cA13 LEU 18 HA 0.04 0.04 0.37 -0.75 4.35 4.04 1b3cA13 LEU 18 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1b3cA13 LEU 18 HB3 -0.04 0.02 0.04 -0.04 1.64 1.63 1b3cA13 LEU 18 HG -0.14 0.02 -0.05 -0.04 1.64 1.43 1b3cA13 LEU 18 HD13 -0.46 0.02 0.03 -0.04 0.93 0.47 1b3cA13 LEU 18 HD23 -0.30 -0.02 -0.00 -0.04 0.89 0.53 1b3cA13 GLY 19 H 0.17 0.36 0.29 -0.55 8.43 8.70 1b3cA13 GLY 19 HA2 0.14 0.01 0.33 -0.51 4.01 3.98 1b3cA13 GLY 19 HA3 0.09 0.18 0.70 -0.51 4.01 4.48 1b3cA13 GLU 20 H 0.08 0.15 0.11 -0.55 8.60 8.39 1b3cA13 GLU 20 HA 0.15 0.02 0.36 -0.75 4.29 4.06 1b3cA13 GLU 20 HB2 0.06 0.02 0.22 -0.04 2.09 2.34 1b3cA13 GLU 20 HB3 0.06 0.01 0.13 -0.04 1.99 2.15 1b3cA13 GLU 20 HG2 0.07 -0.05 0.09 -0.04 2.34 2.41 1b3cA13 GLU 20 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 1b3cA13 ASN 21 H 0.17 0.05 0.46 -0.55 8.53 8.66 1b3cA13 ASN 21 HA 0.11 0.20 0.78 -0.75 4.76 5.10 1b3cA13 ASN 21 HB2 0.14 0.48 0.22 -0.04 2.88 3.68 1b3cA13 ASN 21 HB3 0.12 -0.23 0.35 -0.04 2.79 3.00 1b3cA13 ASN 21 HD21 0.15 0.25 0.01 -0.04 7.03 7.39 1b3cA13 ASN 21 HD22 0.24 -0.16 0.09 -0.04 7.74 7.87 1b3cA13 ASP 22 H 0.07 0.37 0.09 -0.55 8.40 8.38 1b3cA13 ASP 22 HA 0.02 0.08 0.29 -0.75 4.63 4.27 1b3cA13 ASP 22 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1b3cA13 ASP 22 HB3 0.02 -0.04 0.13 -0.04 2.70 2.77 1b3cA13 PHE 23 H 0.19 0.01 -0.54 -0.55 8.34 7.44 1b3cA13 PHE 23 HA -0.01 0.08 0.34 -0.75 4.62 4.28 1b3cA13 PHE 23 HB2 0.03 -0.03 0.08 -0.04 3.15 3.19 1b3cA13 PHE 23 HB3 0.03 -0.06 0.06 -0.04 3.06 3.05 1b3cA13 PHE 23 HD2 0.04 -0.05 0.05 -0.04 7.28 7.28 1b3cA13 PHE 23 HE2 0.03 0.02 -0.01 -0.04 7.38 7.38 1b3cA13 PHE 23 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1b3cA13 CYS 24 H 0.14 0.11 -0.04 -0.55 8.50 8.17 1b3cA13 CYS 24 HA -0.10 0.07 0.35 -0.75 4.58 4.15 1b3cA13 CYS 24 HB2 0.04 -0.04 0.00 -0.04 2.97 2.93 1b3cA13 CYS 24 HB3 -0.05 0.06 -0.27 -0.04 2.97 2.67 1b3cA13 ASN 25 H 0.02 0.46 -0.25 -0.55 8.53 8.22 1b3cA13 ASN 25 HA -0.14 0.14 0.30 -0.75 4.76 4.30 1b3cA13 ASN 25 HB2 -0.01 -0.10 -0.13 -0.04 2.88 2.61 1b3cA13 ASN 25 HB3 -0.05 0.04 -0.03 -0.04 2.79 2.71 1b3cA13 ASN 25 HD21 -0.01 -0.16 -0.02 -0.04 7.03 6.80 1b3cA13 ASN 25 HD22 -0.24 -0.05 0.00 -0.04 7.74 7.42 1b3cA13 ARG 26 H -0.01 0.78 -0.20 -0.55 8.46 8.47 1b3cA13 ARG 26 HA -0.06 0.02 0.34 -0.75 4.34 3.88 1b3cA13 ARG 26 HB2 0.04 0.24 0.20 -0.04 1.90 2.34 1b3cA13 ARG 26 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.76 1b3cA13 ARG 26 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1b3cA13 ARG 26 HG3 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1b3cA13 ARG 26 HD2 0.03 0.01 -0.08 -0.04 3.22 3.13 1b3cA13 ARG 26 HD3 0.02 0.02 -0.04 -0.04 3.22 3.17 1b3cA13 GLU 27 H -0.12 0.42 -0.16 -0.55 8.60 8.19 1b3cA13 GLU 27 HA -0.36 -0.03 0.35 -0.75 4.29 3.50 1b3cA13 GLU 27 HB2 -0.16 -0.06 0.10 -0.04 2.09 1.93 1b3cA13 GLU 27 HB3 -0.24 0.16 0.23 -0.04 1.99 2.10 1b3cA13 GLU 27 HG2 -0.37 0.02 -0.21 -0.04 2.34 1.74 1b3cA13 GLU 27 HG3 -0.36 -0.03 -0.11 -0.04 2.34 1.81 1b3cA13 CYS 28 H -0.53 0.56 -0.24 -0.55 8.50 7.74 1b3cA13 CYS 28 HA -2.26 0.03 0.42 -0.75 4.58 2.02 1b3cA13 CYS 28 HB2 -0.40 0.02 -0.02 -0.04 2.97 2.53 1b3cA13 CYS 28 HB3 -0.35 0.03 -0.15 -0.04 2.97 2.47 1b3cA13 LYS 29 H -0.48 0.31 -0.70 -0.55 8.42 6.99 1b3cA13 LYS 29 HA 0.09 0.07 0.62 -0.75 4.32 4.34 1b3cA13 LYS 29 HB2 -0.07 -0.02 0.00 -0.04 1.87 1.73 1b3cA13 LYS 29 HB3 -0.08 0.01 0.19 -0.04 1.79 1.87 1b3cA13 LYS 29 HG2 0.04 -0.07 0.01 -0.04 1.46 1.39 1b3cA13 LYS 29 HG3 0.09 0.03 0.22 -0.04 1.46 1.75 1b3cA13 LYS 29 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 1b3cA13 LYS 29 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 1b3cA13 LYS 29 HE2 0.04 0.09 0.02 -0.04 2.99 3.10 1b3cA13 LYS 29 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1b3cA13 TRP 30 H -0.09 0.23 -0.49 -0.55 7.97 7.07 1b3cA13 TRP 30 HA -0.07 0.04 0.48 -0.75 4.62 4.31 1b3cA13 TRP 30 HB2 -0.03 -0.21 0.20 -0.04 3.23 3.15 1b3cA13 TRP 30 HB3 -0.01 0.03 0.09 -0.04 3.23 3.31 1b3cA13 TRP 30 HD1 0.00 -0.15 0.08 -0.04 7.22 7.12 1b3cA13 TRP 30 HE1 0.01 -0.13 0.01 -0.04 10.20 10.04 1b3cA13 TRP 30 HE3 -0.01 -0.20 -0.90 -0.04 7.59 6.45 1b3cA13 TRP 30 HZ2 0.00 -0.10 -0.04 -0.04 7.44 7.26 1b3cA13 TRP 30 HZ3 0.08 -0.11 -0.05 -0.04 7.13 7.00 1b3cA13 TRP 30 HH2 0.01 -0.18 0.00 -0.04 7.19 6.98 1b3cA13 LYS 31 H -0.23 0.05 0.07 -0.55 8.42 7.76 1b3cA13 LYS 31 HA -0.28 -0.04 0.34 -0.75 4.32 3.57 1b3cA13 LYS 31 HB2 -0.39 -0.04 0.13 -0.04 1.87 1.53 1b3cA13 LYS 31 HB3 -1.00 -0.01 0.09 -0.04 1.79 0.83 1b3cA13 LYS 31 HG2 -0.39 0.10 -0.32 -0.04 1.46 0.82 1b3cA13 LYS 31 HG3 -0.24 -0.02 -0.01 -0.04 1.46 1.15 1b3cA13 LYS 31 HD2 -0.18 -0.03 -0.00 -0.04 1.69 1.43 1b3cA13 LYS 31 HD3 -0.31 -0.03 -0.01 -0.04 1.68 1.30 1b3cA13 LYS 31 HE2 -0.20 -0.01 -0.04 -0.04 2.99 2.70 1b3cA13 LYS 31 HE3 -0.17 0.08 -0.06 -0.04 2.99 2.80 1b3cA13 HIS 32 H -0.26 0.02 0.18 -0.55 8.41 7.80 1b3cA13 HIS 32 HA 0.10 0.08 0.39 -0.75 4.63 4.45 1b3cA13 HIS 32 HB2 -0.03 -0.07 0.19 -0.04 3.26 3.31 1b3cA13 HIS 32 HB3 0.01 -0.01 0.00 -0.04 3.20 3.15 1b3cA13 HIS 32 HD2 0.02 -0.07 0.04 -0.04 6.97 6.92 1b3cA13 HIS 32 HE1 0.11 0.02 0.02 -0.04 7.75 7.85 1b3cA13 ILE 33 H 0.11 0.09 0.25 -0.55 8.25 8.15 1b3cA13 ILE 33 HA -0.08 0.17 0.86 -0.75 4.18 4.38 1b3cA13 ILE 33 HB 0.03 -0.06 0.10 -0.04 1.89 1.93 1b3cA13 ILE 33 HG12 -0.31 -0.02 -0.15 -0.04 1.49 0.97 1b3cA13 ILE 33 HG13 -0.84 0.41 -0.28 -0.04 1.21 0.46 1b3cA13 ILE 33 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1b3cA13 ILE 33 HD13 -0.37 -0.02 -0.04 -0.04 0.88 0.41 1b3cA13 GLY 34 H 0.15 0.00 0.14 -0.55 8.43 8.18 1b3cA13 GLY 34 HA2 0.04 -0.05 0.29 -0.51 4.01 3.78 1b3cA13 GLY 34 HA3 0.04 0.23 0.79 -0.51 4.01 4.56 1b3cA13 GLY 35 H 0.18 -0.07 -0.04 -0.55 8.43 7.96 1b3cA13 GLY 35 HA2 0.05 0.05 0.06 -0.51 4.01 3.67 1b3cA13 GLY 35 HA3 0.12 -0.06 0.11 -0.51 4.01 3.67 1b3cA13 SER 36 H 0.05 0.65 0.52 -0.55 8.46 9.14 1b3cA13 SER 36 HA 0.07 0.10 0.62 -0.75 4.49 4.52 1b3cA13 SER 36 HB2 0.05 -0.02 0.13 -0.04 3.95 4.07 1b3cA13 SER 36 HB3 0.05 0.06 0.25 -0.04 3.93 4.25 1b3cA13 TYR 37 H 0.14 0.17 0.19 -0.55 8.29 8.23 1b3cA13 TYR 37 HA 0.03 0.22 0.81 -0.75 4.56 4.86 1b3cA13 TYR 37 HB2 -0.00 -0.02 -0.16 -0.04 3.06 2.84 1b3cA13 TYR 37 HB3 0.08 -0.05 -0.05 -0.04 2.98 2.92 1b3cA13 TYR 37 HD2 -0.07 0.04 -0.13 -0.04 7.15 6.95 1b3cA13 TYR 37 HE2 -0.11 -0.04 -0.04 -0.04 6.85 6.62 1b3cA13 GLY 38 H -0.30 0.22 0.07 -0.55 8.43 7.87 1b3cA13 GLY 38 HA2 -0.02 0.33 0.89 -0.51 4.01 4.70 1b3cA13 GLY 38 HA3 -0.13 0.05 0.18 -0.51 4.01 3.60 1b3cA13 TYR 39 H -0.38 0.59 0.21 -0.55 8.29 8.17 1b3cA13 TYR 39 HA 0.01 0.04 0.62 -0.75 4.56 4.48 1b3cA13 TYR 39 HB2 0.11 0.02 -0.10 -0.04 3.06 3.05 1b3cA13 TYR 39 HB3 0.11 0.09 -0.24 -0.04 2.98 2.90 1b3cA13 TYR 39 HD2 0.18 -0.08 -0.43 -0.04 7.15 6.78 1b3cA13 TYR 39 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 1b3cA13 CYS 40 H 0.20 0.20 0.25 -0.55 8.50 8.60 1b3cA13 CYS 40 HA 0.05 0.09 0.33 -0.75 4.58 4.29 1b3cA13 CYS 40 HB2 0.10 -0.09 0.11 -0.04 2.97 3.04 1b3cA13 CYS 40 HB3 0.13 0.20 0.29 -0.04 2.97 3.55 1b3cA13 TYR 41 H 0.10 0.82 0.53 -0.55 8.29 9.19 1b3cA13 TYR 41 HA -0.00 0.05 0.92 -0.75 4.56 4.78 1b3cA13 TYR 41 HB2 -0.46 0.02 0.01 -0.04 3.06 2.59 1b3cA13 TYR 41 HB3 -0.12 0.07 0.20 -0.04 2.98 3.09 1b3cA13 TYR 41 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.99 1b3cA13 TYR 41 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1b3cA13 GLY 42 H -0.47 0.13 0.12 -0.55 8.43 7.66 1b3cA13 GLY 42 HA2 -0.52 0.01 0.33 -0.51 4.01 3.32 1b3cA13 GLY 42 HA3 -0.29 0.12 0.37 -0.51 4.01 3.70 1b3cA13 PHE 43 H -0.59 0.01 -0.18 -0.55 8.34 7.03 1b3cA13 PHE 43 HA -0.13 0.07 0.24 -0.75 4.62 4.04 1b3cA13 PHE 43 HB2 -0.14 0.22 -0.19 -0.04 3.15 3.00 1b3cA13 PHE 43 HB3 -0.20 -0.01 0.20 -0.04 3.06 3.01 1b3cA13 PHE 43 HD2 -0.11 0.11 -0.05 -0.04 7.28 7.19 1b3cA13 PHE 43 HE2 -0.04 0.02 -0.00 -0.04 7.38 7.32 1b3cA13 PHE 43 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 1b3cA13 GLY 44 H 0.01 0.00 -0.42 -0.55 8.43 7.48 1b3cA13 GLY 44 HA2 -0.12 0.08 0.52 -0.51 4.01 3.97 1b3cA13 GLY 44 HA3 -0.16 0.17 0.22 -0.51 4.01 3.74 1b3cA13 CYS 45 H -0.03 0.46 0.13 -0.55 8.50 8.52 1b3cA13 CYS 45 HA 0.00 0.02 0.40 -0.75 4.58 4.25 1b3cA13 CYS 45 HB2 -0.04 0.07 0.22 -0.04 2.97 3.18 1b3cA13 CYS 45 HB3 -0.09 0.03 0.06 -0.04 2.97 2.93 1b3cA13 TYR 46 H 0.04 0.34 0.52 -0.55 8.29 8.64 1b3cA13 TYR 46 HA -0.61 0.15 0.75 -0.75 4.56 4.11 1b3cA13 TYR 46 HB2 -0.26 0.07 0.16 -0.04 3.06 3.00 1b3cA13 TYR 46 HB3 -0.58 -0.11 0.17 -0.04 2.98 2.42 1b3cA13 TYR 46 HD2 -1.73 -0.08 -0.06 -0.04 7.15 5.24 1b3cA13 TYR 46 HE2 -0.26 -0.07 -0.20 -0.04 6.85 6.28 1b3cA13 CYS 47 H -0.66 0.48 0.37 -0.55 8.50 8.15 1b3cA13 CYS 47 HA -0.21 0.28 1.11 -0.75 4.58 5.01 1b3cA13 CYS 47 HB2 -0.15 -0.04 0.06 -0.04 2.97 2.80 1b3cA13 CYS 47 HB3 -0.08 0.01 -0.09 -0.04 2.97 2.77 1b3cA13 GLU 48 H -0.07 0.52 0.29 -0.55 8.60 8.79 1b3cA13 GLU 48 HA -0.20 0.12 0.94 -0.75 4.29 4.40 1b3cA13 GLU 48 HB2 0.02 -0.07 0.19 -0.04 2.09 2.19 1b3cA13 GLU 48 HB3 -0.04 0.04 0.03 -0.04 1.99 1.97 1b3cA13 GLU 48 HG2 -0.29 0.05 -0.28 -0.04 2.34 1.77 1b3cA13 GLU 48 HG3 -0.02 0.04 -0.13 -0.04 2.34 2.19 1b3cA13 GLY 49 H -0.05 0.30 -0.11 -0.55 8.43 8.02 1b3cA13 GLY 49 HA2 0.00 0.10 0.16 -0.51 4.01 3.77 1b3cA13 GLY 49 HA3 0.02 0.14 0.82 -0.51 4.01 4.48 1b3cA13 LEU 50 H -0.02 0.31 0.06 -0.55 8.37 8.17 1b3cA13 LEU 50 HA 0.05 0.06 0.56 -0.75 4.35 4.26 1b3cA13 LEU 50 HB2 0.01 0.12 0.07 -0.04 1.64 1.80 1b3cA13 LEU 50 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 1b3cA13 LEU 50 HG 0.00 -0.19 -0.42 -0.04 1.64 0.99 1b3cA13 LEU 50 HD13 -0.13 -0.04 0.09 -0.04 0.93 0.81 1b3cA13 LEU 50 HD23 0.06 -0.03 -0.17 -0.04 0.89 0.71 1b3cA13 PRO 51 HA 0.01 0.09 0.34 -0.51 4.44 4.37 1b3cA13 PRO 51 HB2 0.00 -0.21 0.04 -0.04 2.28 2.07 1b3cA13 PRO 51 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1b3cA13 PRO 51 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.04 1b3cA13 PRO 51 HG3 0.01 0.19 0.18 -0.04 2.03 2.37 1b3cA13 PRO 51 HD2 0.03 -0.01 0.12 -0.04 3.68 3.78 1b3cA13 PRO 51 HD3 0.03 0.39 0.19 -0.04 3.65 4.22 1b3cA13 ASP 52 H 0.01 0.12 0.16 -0.55 8.40 8.14 1b3cA13 ASP 52 HA 0.01 0.19 0.43 -0.75 4.63 4.50 1b3cA13 ASP 52 HB2 0.01 -0.02 0.16 -0.04 2.71 2.82 1b3cA13 ASP 52 HB3 0.00 -0.01 0.00 -0.04 2.70 2.65 1b3cA13 SER 53 H 0.00 -0.01 -0.38 -0.55 8.46 7.52 1b3cA13 SER 53 HA 0.00 0.09 0.43 -0.75 4.49 4.25 1b3cA13 SER 53 HB2 -0.01 0.00 -0.00 -0.04 3.95 3.90 1b3cA13 SER 53 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1b3cA13 THR 54 H 0.01 0.31 -0.65 -0.55 8.28 7.41 1b3cA13 THR 54 HA 0.01 0.05 0.65 -0.75 4.39 4.34 1b3cA13 THR 54 HB 0.04 0.08 -0.13 -0.04 4.32 4.27 1b3cA13 THR 54 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.15 1b3cA13 GLN 55 H 0.04 0.10 0.11 -0.55 8.47 8.16 1b3cA13 GLN 55 HA 0.05 0.15 0.67 -0.75 4.36 4.47 1b3cA13 GLN 55 HB2 0.04 -0.01 0.10 -0.04 2.15 2.23 1b3cA13 GLN 55 HB3 0.07 -0.04 0.06 -0.04 2.02 2.07 1b3cA13 GLN 55 HG2 0.04 0.05 0.04 -0.04 2.40 2.49 1b3cA13 GLN 55 HG3 0.04 -0.05 0.01 -0.04 2.39 2.35 1b3cA13 GLN 55 HE21 0.06 -0.03 0.12 -0.04 6.97 7.08 1b3cA13 GLN 55 HE22 0.08 0.08 0.02 -0.04 7.69 7.84 1b3cA13 THR 56 H 0.09 0.24 0.12 -0.55 8.28 8.18 1b3cA13 THR 56 HA 0.18 0.07 0.76 -0.75 4.39 4.64 1b3cA13 THR 56 HB 0.18 -0.10 -0.02 -0.04 4.32 4.33 1b3cA13 THR 56 HG23 0.10 0.01 -0.40 -0.04 1.22 0.89 1b3cA13 TRP 57 H 0.41 0.85 0.23 -0.55 7.97 8.91 1b3cA13 TRP 57 HA 0.06 -0.08 0.31 -0.75 4.62 4.16 1b3cA13 TRP 57 HB2 0.10 0.20 -0.03 -0.04 3.23 3.45 1b3cA13 TRP 57 HB3 0.14 -0.08 0.01 -0.04 3.23 3.26 1b3cA13 TRP 57 HD1 0.03 0.06 -0.10 -0.04 7.22 7.16 1b3cA13 TRP 57 HE1 -0.00 0.12 0.08 -0.04 10.20 10.35 1b3cA13 TRP 57 HE3 -0.06 0.02 -0.11 -0.04 7.59 7.41 1b3cA13 TRP 57 HZ2 -0.03 -0.01 0.04 -0.04 7.44 7.40 1b3cA13 TRP 57 HZ3 -0.10 0.00 -0.02 -0.04 7.13 6.97 1b3cA13 TRP 57 HH2 -0.05 -0.01 0.01 -0.04 7.19 7.10 1b3cA13 PRO 58 HA -1.78 -0.01 0.38 -0.51 4.44 2.52 1b3cA13 PRO 58 HB2 -0.43 0.16 -0.01 -0.04 2.28 1.97 1b3cA13 PRO 58 HB3 -1.04 -0.03 0.12 -0.04 2.02 1.03 1b3cA13 PRO 58 HG2 -0.22 0.03 0.07 -0.04 2.03 1.87 1b3cA13 PRO 58 HG3 -0.38 -0.02 0.09 -0.04 2.03 1.68 1b3cA13 PRO 58 HD2 -0.06 0.09 0.22 -0.04 3.68 3.89 1b3cA13 PRO 58 HD3 -0.07 0.06 0.26 -0.04 3.65 3.86 1b3cA13 LEU 59 H -0.30 0.05 0.15 -0.55 8.37 7.71 1b3cA13 LEU 59 HA 0.02 0.25 0.81 -0.75 4.35 4.67 1b3cA13 LEU 59 HB2 0.11 -0.04 0.05 -0.04 1.64 1.72 1b3cA13 LEU 59 HB3 0.23 -0.07 0.02 -0.04 1.64 1.78 1b3cA13 LEU 59 HG 0.05 -0.08 -0.36 -0.04 1.64 1.20 1b3cA13 LEU 59 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 1b3cA13 LEU 59 HD23 0.06 -0.04 -0.25 -0.04 0.89 0.62 1b3cA13 PRO 60 HA -0.02 0.09 0.28 -0.51 4.44 4.29 1b3cA13 PRO 60 HB2 0.01 -0.13 0.11 -0.04 2.28 2.23 1b3cA13 PRO 60 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 1b3cA13 PRO 60 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1b3cA13 PRO 60 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1b3cA13 PRO 60 HD2 0.05 0.13 0.15 -0.04 3.68 3.97 1b3cA13 PRO 60 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 1b3cA13 ASN 61 H -0.00 0.12 0.13 -0.55 8.53 8.23 1b3cA13 ASN 61 HA -0.01 0.09 0.39 -0.75 4.76 4.48 1b3cA13 ASN 61 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 1b3cA13 ASN 61 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 1b3cA13 ASN 61 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1b3cA13 ASN 61 HD22 -0.00 0.00 0.06 -0.04 7.74 7.76 1b3cA13 LYS 62 H 0.02 -0.03 -0.52 -0.55 8.42 7.33 1b3cA13 LYS 62 HA 0.03 0.04 0.36 -0.75 4.32 3.99 1b3cA13 LYS 62 HB2 0.03 -0.11 0.05 -0.04 1.87 1.80 1b3cA13 LYS 62 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 1b3cA13 LYS 62 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1b3cA13 LYS 62 HG3 0.03 0.08 0.03 -0.04 1.46 1.56 1b3cA13 LYS 62 HD2 0.02 -0.08 -0.04 -0.04 1.69 1.54 1b3cA13 LYS 62 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1b3cA13 LYS 62 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1b3cA13 LYS 62 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1b3cA13 THR 63 H 0.03 0.86 0.19 -0.55 8.28 8.81 1b3cA13 THR 63 HA 0.11 0.09 0.39 -0.75 4.39 4.22 1b3cA13 THR 63 HB 0.04 -0.04 0.04 -0.04 4.32 4.31 1b3cA13 THR 63 HG23 0.08 -0.02 0.08 -0.04 1.22 1.32 1b3cA13 CYS 64 H 0.18 0.09 0.03 -0.55 8.50 8.26 1b3cA13 CYS 64 HA 0.07 0.25 0.27 -0.75 4.58 4.42 1b3cA13 CYS 64 HB2 0.13 0.05 -0.07 -0.04 2.97 3.04 1b3cA13 CYS 64 HB3 0.11 -0.03 0.08 -0.04 2.97 3.09