============================================================================= 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 -3.565 8.132 -6.569 -99.200 -91.000 TYR 14 0.840 4.220 3.993 -5.766 -99.200 -91.000 TYR 24 0.840 0.454 -0.462 -20.051 -99.200 -91.000 TYR 33 0.840 -2.026 -5.061 -2.680 -99.200 -91.000 TYR 40 0.840 -9.654 3.944 -11.486 -99.200 -91.000 TYR 42 0.840 -7.416 9.494 -10.931 -99.200 -91.000 PHE 44 1.000 1.896 11.173 -16.093 -99.200 -91.000 TRP 47 1.040 -8.258 4.714 -6.976 -99.200 -91.000 TRP6 47 1.020 -8.011 6.396 -5.356 -99.200 -91.000 HIS 50 0.900 -14.316 -3.715 -6.116 -99.200 -91.000 TYR 52 0.840 -6.623 -8.198 -0.122 -99.200 -91.000 TRP 58 1.040 4.052 6.793 -2.185 -99.200 -91.000 TRP6 58 1.020 3.848 9.105 -1.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cn2A12 LYS 1 HA -0.08 -0.07 0.14 -0.75 4.32 3.56 1cn2A12 LYS 1 HB2 -0.06 -0.08 -0.25 -0.04 1.87 1.44 1cn2A12 LYS 1 HB3 -0.15 -0.05 -0.39 -0.04 1.79 1.16 1cn2A12 LYS 1 HG2 -0.19 -0.02 -0.31 -0.04 1.46 0.89 1cn2A12 LYS 1 HG3 -0.11 -0.05 -0.02 -0.04 1.46 1.24 1cn2A12 LYS 1 HD2 -0.06 -0.10 -0.05 -0.04 1.69 1.43 1cn2A12 LYS 1 HD3 -0.09 0.16 -0.09 -0.04 1.68 1.62 1cn2A12 LYS 1 HE2 -0.07 0.09 0.07 -0.04 2.99 3.04 1cn2A12 LYS 1 HE3 -0.13 -0.08 -0.20 -0.04 2.99 2.54 1cn2A12 GLU 2 H -0.16 0.21 0.12 -0.55 8.60 8.22 1cn2A12 GLU 2 HA -0.37 0.20 0.86 -0.75 4.29 4.23 1cn2A12 GLU 2 HB2 -0.02 -0.06 -0.02 -0.04 2.09 1.95 1cn2A12 GLU 2 HB3 -0.18 0.05 0.18 -0.04 1.99 2.00 1cn2A12 GLU 2 HG2 -0.11 0.09 -0.30 -0.04 2.34 1.98 1cn2A12 GLU 2 HG3 -0.05 -0.05 -0.37 -0.04 2.34 1.83 1cn2A12 GLY 3 H -0.97 0.51 0.32 -0.55 8.43 7.74 1cn2A12 GLY 3 HA2 -2.47 0.01 0.04 -0.51 4.01 1.09 1cn2A12 GLY 3 HA3 -0.72 0.18 0.69 -0.51 4.01 3.65 1cn2A12 TYR 4 H -0.31 0.20 0.10 -0.55 8.29 7.73 1cn2A12 TYR 4 HA -0.06 0.13 0.75 -0.75 4.56 4.62 1cn2A12 TYR 4 HB2 0.02 0.02 0.22 -0.04 3.06 3.28 1cn2A12 TYR 4 HB3 -0.02 0.08 0.09 -0.04 2.98 3.09 1cn2A12 TYR 4 HD2 0.22 0.01 -0.14 -0.04 7.15 7.20 1cn2A12 TYR 4 HE2 0.29 -0.03 -0.09 -0.04 6.85 6.97 1cn2A12 LEU 5 H -0.03 0.30 0.37 -0.55 8.37 8.46 1cn2A12 LEU 5 HA -0.03 0.13 0.14 -0.75 4.35 3.84 1cn2A12 LEU 5 HB2 0.19 0.09 0.08 -0.04 1.64 1.96 1cn2A12 LEU 5 HB3 0.00 -0.04 0.16 -0.04 1.64 1.73 1cn2A12 LEU 5 HG 0.21 -0.08 -0.08 -0.04 1.64 1.65 1cn2A12 LEU 5 HD13 0.21 0.02 -0.31 -0.04 0.93 0.81 1cn2A12 LEU 5 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.91 1cn2A12 VAL 6 H 0.11 0.67 0.25 -0.55 8.24 8.73 1cn2A12 VAL 6 HA 0.17 0.18 0.74 -0.75 4.13 4.47 1cn2A12 VAL 6 HB 0.04 -0.02 -0.38 -0.04 2.12 1.73 1cn2A12 VAL 6 HG13 0.08 0.07 -0.46 -0.04 0.97 0.62 1cn2A12 VAL 6 HG23 0.20 -0.04 -0.07 -0.04 0.95 1.00 1cn2A12 ASP 7 H 0.36 0.15 -0.01 -0.55 8.40 8.36 1cn2A12 ASP 7 HA 0.09 0.19 0.43 -0.75 4.63 4.59 1cn2A12 ASP 7 HB2 0.14 0.33 0.07 -0.04 2.71 3.20 1cn2A12 ASP 7 HB3 0.14 -0.30 0.10 -0.04 2.70 2.60 1cn2A12 LYS 8 H -0.00 0.16 0.20 -0.55 8.42 8.22 1cn2A12 LYS 8 HA 0.05 0.24 0.50 -0.75 4.32 4.36 1cn2A12 LYS 8 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.89 1cn2A12 LYS 8 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1cn2A12 LYS 8 HG2 0.06 0.02 0.04 -0.04 1.46 1.55 1cn2A12 LYS 8 HG3 0.10 0.02 -0.10 -0.04 1.46 1.44 1cn2A12 LYS 8 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1cn2A12 LYS 8 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1cn2A12 LYS 8 HE2 0.22 0.04 0.07 -0.04 2.99 3.29 1cn2A12 LYS 8 HE3 0.11 -0.06 0.04 -0.04 2.99 3.04 1cn2A12 ASN 9 H 0.03 -0.20 -0.13 -0.55 8.53 7.68 1cn2A12 ASN 9 HA 0.01 0.33 0.93 -0.75 4.76 5.28 1cn2A12 ASN 9 HB2 0.00 -0.11 0.15 -0.04 2.88 2.88 1cn2A12 ASN 9 HB3 0.01 0.05 0.03 -0.04 2.79 2.83 1cn2A12 ASN 9 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 1cn2A12 ASN 9 HD22 0.00 0.02 0.01 -0.04 7.74 7.72 1cn2A12 THR 10 H 0.03 -0.01 0.10 -0.55 8.28 7.84 1cn2A12 THR 10 HA 0.03 0.31 0.61 -0.75 4.39 4.58 1cn2A12 THR 10 HB 0.01 0.04 0.06 -0.04 4.32 4.39 1cn2A12 THR 10 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1cn2A12 GLY 11 H 0.08 -0.12 -0.40 -0.55 8.43 7.45 1cn2A12 GLY 11 HA2 0.18 0.23 0.29 -0.51 4.01 4.21 1cn2A12 GLY 11 HA3 0.14 0.20 0.33 -0.51 4.01 4.17 1cn2A12 CYS 12 H 0.09 -0.13 -0.35 -0.55 8.50 7.56 1cn2A12 CYS 12 HA -0.03 0.27 0.84 -0.75 4.58 4.91 1cn2A12 CYS 12 HB2 -0.01 0.06 -0.14 -0.04 2.97 2.84 1cn2A12 CYS 12 HB3 -0.11 -0.08 0.07 -0.04 2.97 2.81 1cn2A12 LYS 13 H -0.37 0.17 0.09 -0.55 8.42 7.75 1cn2A12 LYS 13 HA -0.25 0.04 0.25 -0.75 4.32 3.60 1cn2A12 LYS 13 HB2 -0.02 0.26 0.39 -0.04 1.87 2.46 1cn2A12 LYS 13 HB3 -0.05 -0.07 0.15 -0.04 1.79 1.78 1cn2A12 LYS 13 HG2 -0.07 0.04 -0.10 -0.04 1.46 1.29 1cn2A12 LYS 13 HG3 -0.07 -0.19 -0.73 -0.04 1.46 0.43 1cn2A12 LYS 13 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 1cn2A12 LYS 13 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.62 1cn2A12 LYS 13 HE2 -0.00 -0.16 -0.06 -0.04 2.99 2.73 1cn2A12 LYS 13 HE3 -0.00 0.07 -0.01 -0.04 2.99 3.00 1cn2A12 TYR 14 H 0.07 0.13 0.09 -0.55 8.29 8.02 1cn2A12 TYR 14 HA 0.07 -0.17 0.32 -0.75 4.56 4.03 1cn2A12 TYR 14 HB2 0.03 -0.04 0.28 -0.04 3.06 3.29 1cn2A12 TYR 14 HB3 0.09 0.15 0.12 -0.04 2.98 3.31 1cn2A12 TYR 14 HD2 -0.09 -0.03 -0.03 -0.04 7.15 6.96 1cn2A12 TYR 14 HE2 -0.18 -0.12 -0.16 -0.04 6.85 6.35 1cn2A12 GLU 15 H -0.00 -0.01 -0.38 -0.55 8.60 7.66 1cn2A12 GLU 15 HA 0.09 0.38 0.16 -0.75 4.29 4.16 1cn2A12 GLU 15 HB2 -0.13 0.22 -0.21 -0.04 2.09 1.93 1cn2A12 GLU 15 HB3 -0.08 -0.12 0.04 -0.04 1.99 1.78 1cn2A12 GLU 15 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 1cn2A12 GLU 15 HG3 -0.01 0.20 0.11 -0.04 2.34 2.59 1cn2A12 CYS 16 H 0.13 0.01 -0.24 -0.55 8.50 7.84 1cn2A12 CYS 16 HA 0.01 0.05 0.36 -0.75 4.58 4.25 1cn2A12 CYS 16 HB2 0.16 0.03 0.01 -0.04 2.97 3.13 1cn2A12 CYS 16 HB3 0.13 -0.09 -0.09 -0.04 2.97 2.88 1cn2A12 LEU 17 H -0.09 0.03 0.17 -0.55 8.37 7.94 1cn2A12 LEU 17 HA 0.13 0.06 0.46 -0.75 4.35 4.24 1cn2A12 LEU 17 HB2 -0.14 -0.06 0.19 -0.04 1.64 1.59 1cn2A12 LEU 17 HB3 0.02 0.02 0.03 -0.04 1.64 1.66 1cn2A12 LEU 17 HG -0.07 -0.00 0.05 -0.04 1.64 1.58 1cn2A12 LEU 17 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1cn2A12 LEU 17 HD23 -0.06 0.02 0.02 -0.04 0.89 0.82 1cn2A12 LYS 18 H 0.29 0.08 0.18 -0.55 8.42 8.42 1cn2A12 LYS 18 HA 0.03 -0.00 0.41 -0.75 4.32 4.00 1cn2A12 LYS 18 HB2 0.09 0.15 0.03 -0.04 1.87 2.09 1cn2A12 LYS 18 HB3 0.03 0.05 0.13 -0.04 1.79 1.96 1cn2A12 LYS 18 HG2 0.11 0.02 0.03 -0.04 1.46 1.58 1cn2A12 LYS 18 HG3 0.09 -0.10 -0.32 -0.04 1.46 1.09 1cn2A12 LYS 18 HD2 0.06 0.03 0.00 -0.04 1.69 1.73 1cn2A12 LYS 18 HD3 0.06 0.01 -0.02 -0.04 1.68 1.68 1cn2A12 LYS 18 HE2 0.08 0.00 -0.03 -0.04 2.99 2.99 1cn2A12 LYS 18 HE3 0.11 0.01 -0.11 -0.04 2.99 2.96 1cn2A12 LEU 19 H -0.19 0.14 0.18 -0.55 8.37 7.95 1cn2A12 LEU 19 HA -0.06 0.24 0.83 -0.75 4.35 4.61 1cn2A12 LEU 19 HB2 -0.05 0.05 -0.16 -0.04 1.64 1.45 1cn2A12 LEU 19 HB3 -0.32 -0.06 -0.19 -0.04 1.64 1.03 1cn2A12 LEU 19 HG -0.11 -0.01 0.06 -0.04 1.64 1.53 1cn2A12 LEU 19 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1cn2A12 LEU 19 HD23 -0.33 -0.02 0.01 -0.04 0.89 0.51 1cn2A12 GLY 20 H 0.01 0.63 0.19 -0.55 8.43 8.71 1cn2A12 GLY 20 HA2 -0.05 0.04 0.40 -0.51 4.01 3.90 1cn2A12 GLY 20 HA3 -0.03 0.21 0.77 -0.51 4.01 4.45 1cn2A12 ASP 21 H 0.04 0.23 -0.52 -0.55 8.40 7.61 1cn2A12 ASP 21 HA -0.02 0.14 0.42 -0.75 4.63 4.42 1cn2A12 ASP 21 HB2 0.22 0.13 0.16 -0.04 2.71 3.18 1cn2A12 ASP 21 HB3 0.01 -0.11 0.13 -0.04 2.70 2.70 1cn2A12 ASN 22 H -0.02 0.51 0.31 -0.55 8.53 8.78 1cn2A12 ASN 22 HA 0.07 -0.09 0.30 -0.75 4.76 4.29 1cn2A12 ASN 22 HB2 0.10 0.16 0.37 -0.04 2.88 3.47 1cn2A12 ASN 22 HB3 0.08 -0.05 0.17 -0.04 2.79 2.95 1cn2A12 ASN 22 HD21 0.02 -0.00 0.20 -0.04 7.03 7.21 1cn2A12 ASN 22 HD22 -0.01 0.03 0.05 -0.04 7.74 7.78 1cn2A12 ASP 23 H -0.18 0.18 -0.71 -0.55 8.40 7.14 1cn2A12 ASP 23 HA -0.08 0.30 0.98 -0.75 4.63 5.08 1cn2A12 ASP 23 HB2 -0.22 0.05 -0.00 -0.04 2.71 2.50 1cn2A12 ASP 23 HB3 -0.63 -0.03 0.06 -0.04 2.70 2.05 1cn2A12 TYR 24 H -0.33 0.22 0.11 -0.55 8.29 7.74 1cn2A12 TYR 24 HA 0.03 0.13 0.35 -0.75 4.56 4.31 1cn2A12 TYR 24 HB2 0.05 0.05 0.09 -0.04 3.06 3.20 1cn2A12 TYR 24 HB3 0.04 0.02 0.04 -0.04 2.98 3.04 1cn2A12 TYR 24 HD2 0.03 0.08 0.07 -0.04 7.15 7.28 1cn2A12 TYR 24 HE2 0.02 0.06 0.02 -0.04 6.85 6.91 1cn2A12 CYS 25 H 0.13 0.12 -0.31 -0.55 8.50 7.90 1cn2A12 CYS 25 HA 0.12 0.06 0.31 -0.75 4.58 4.32 1cn2A12 CYS 25 HB2 0.13 0.02 -0.30 -0.04 2.97 2.78 1cn2A12 CYS 25 HB3 0.09 -0.01 -0.32 -0.04 2.97 2.69 1cn2A12 LEU 26 H 0.05 0.14 -0.47 -0.55 8.37 7.54 1cn2A12 LEU 26 HA 0.04 0.02 0.22 -0.75 4.35 3.88 1cn2A12 LEU 26 HB2 0.02 0.06 0.10 -0.04 1.64 1.77 1cn2A12 LEU 26 HB3 0.02 0.04 -0.04 -0.04 1.64 1.61 1cn2A12 LEU 26 HG 0.04 -0.07 0.11 -0.04 1.64 1.68 1cn2A12 LEU 26 HD13 0.02 0.06 0.13 -0.04 0.93 1.10 1cn2A12 LEU 26 HD23 0.03 0.00 0.06 -0.04 0.89 0.94 1cn2A12 ARG 27 H 0.05 0.52 -0.36 -0.55 8.46 8.12 1cn2A12 ARG 27 HA 0.04 0.05 0.21 -0.75 4.34 3.89 1cn2A12 ARG 27 HB2 0.11 0.03 0.14 -0.04 1.90 2.14 1cn2A12 ARG 27 HB3 0.07 -0.01 -0.05 -0.04 1.80 1.77 1cn2A12 ARG 27 HG2 0.04 0.00 -0.01 -0.04 1.67 1.66 1cn2A12 ARG 27 HG3 0.03 0.12 -0.02 -0.04 1.67 1.76 1cn2A12 ARG 27 HD2 0.18 -0.06 -0.06 -0.04 3.22 3.23 1cn2A12 ARG 27 HD3 0.08 0.02 -0.04 -0.04 3.22 3.24 1cn2A12 GLU 28 H 0.08 0.55 -0.17 -0.55 8.60 8.51 1cn2A12 GLU 28 HA 0.04 0.04 0.25 -0.75 4.29 3.87 1cn2A12 GLU 28 HB2 0.08 0.12 0.13 -0.04 2.09 2.38 1cn2A12 GLU 28 HB3 0.08 -0.00 -0.00 -0.04 1.99 2.03 1cn2A12 GLU 28 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 1cn2A12 GLU 28 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 1cn2A12 CYS 29 H 0.06 0.65 -0.22 -0.55 8.50 8.45 1cn2A12 CYS 29 HA 0.11 -0.01 0.30 -0.75 4.58 4.22 1cn2A12 CYS 29 HB2 0.05 0.09 -0.12 -0.04 2.97 2.95 1cn2A12 CYS 29 HB3 0.05 0.09 -0.27 -0.04 2.97 2.81 1cn2A12 LYS 30 H 0.04 0.46 -0.58 -0.55 8.42 7.79 1cn2A12 LYS 30 HA 0.04 -0.08 0.25 -0.75 4.32 3.77 1cn2A12 LYS 30 HB2 0.03 0.21 0.11 -0.04 1.87 2.18 1cn2A12 LYS 30 HB3 0.03 0.01 0.03 -0.04 1.79 1.81 1cn2A12 LYS 30 HG2 0.03 -0.03 0.08 -0.04 1.46 1.50 1cn2A12 LYS 30 HG3 0.03 -0.03 0.02 -0.04 1.46 1.45 1cn2A12 LYS 30 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1cn2A12 LYS 30 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1cn2A12 LYS 30 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1cn2A12 LYS 30 HE3 0.03 0.05 -0.21 -0.04 2.99 2.81 1cn2A12 GLN 31 H 0.02 0.39 -0.32 -0.55 8.47 8.01 1cn2A12 GLN 31 HA 0.00 0.19 0.85 -0.75 4.36 4.65 1cn2A12 GLN 31 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 1cn2A12 GLN 31 HB3 -0.00 -0.03 0.19 -0.04 2.02 2.13 1cn2A12 GLN 31 HG2 0.01 0.03 -0.08 -0.04 2.40 2.32 1cn2A12 GLN 31 HG3 0.02 0.07 -0.07 -0.04 2.39 2.37 1cn2A12 GLN 31 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1cn2A12 GLN 31 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 1cn2A12 GLN 32 H -0.03 0.09 -0.43 -0.55 8.47 7.56 1cn2A12 GLN 32 HA -0.12 0.05 0.03 -0.75 4.36 3.57 1cn2A12 GLN 32 HB2 -0.46 -0.06 0.11 -0.04 2.15 1.70 1cn2A12 GLN 32 HB3 -0.17 0.15 0.38 -0.04 2.02 2.34 1cn2A12 GLN 32 HG2 -0.11 0.15 -0.08 -0.04 2.40 2.32 1cn2A12 GLN 32 HG3 -0.67 0.01 -0.07 -0.04 2.39 1.62 1cn2A12 GLN 32 HE21 -0.01 0.45 -0.22 -0.04 6.97 7.15 1cn2A12 GLN 32 HE22 0.03 -0.15 -0.14 -0.04 7.69 7.39 1cn2A12 TYR 33 H 0.01 0.56 0.18 -0.55 8.29 8.49 1cn2A12 TYR 33 HA 0.10 0.22 0.85 -0.75 4.56 4.98 1cn2A12 TYR 33 HB2 -0.05 0.03 0.12 -0.04 3.06 3.12 1cn2A12 TYR 33 HB3 -0.16 -0.06 0.20 -0.04 2.98 2.92 1cn2A12 TYR 33 HD2 0.08 -0.00 -0.00 -0.04 7.15 7.19 1cn2A12 TYR 33 HE2 0.08 0.12 0.01 -0.04 6.85 7.02 1cn2A12 GLY 34 H 0.07 0.08 -0.11 -0.55 8.43 7.92 1cn2A12 GLY 34 HA2 0.06 -0.07 0.57 -0.51 4.01 4.05 1cn2A12 GLY 34 HA3 0.05 0.30 0.56 -0.51 4.01 4.41 1cn2A12 LYS 35 H 0.08 0.57 0.21 -0.55 8.42 8.72 1cn2A12 LYS 35 HA 0.08 0.22 0.74 -0.75 4.32 4.60 1cn2A12 LYS 35 HB2 0.28 0.02 0.03 -0.04 1.87 2.15 1cn2A12 LYS 35 HB3 0.15 0.03 0.14 -0.04 1.79 2.06 1cn2A12 LYS 35 HG2 0.14 0.05 0.04 -0.04 1.46 1.65 1cn2A12 LYS 35 HG3 0.22 -0.03 0.02 -0.04 1.46 1.63 1cn2A12 LYS 35 HD2 0.09 -0.00 0.09 -0.04 1.69 1.82 1cn2A12 LYS 35 HD3 0.07 0.02 0.08 -0.04 1.68 1.81 1cn2A12 LYS 35 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1cn2A12 LYS 35 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1cn2A12 GLY 36 H 0.04 0.03 -0.12 -0.55 8.43 7.83 1cn2A12 GLY 36 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1cn2A12 GLY 36 HA3 0.00 0.16 0.81 -0.51 4.01 4.47 1cn2A12 ALA 37 H 0.02 -0.11 0.14 -0.55 8.40 7.90 1cn2A12 ALA 37 HA 0.02 0.22 0.59 -0.75 4.34 4.41 1cn2A12 ALA 37 HB3 -0.04 -0.02 0.07 -0.04 1.41 1.38 1cn2A12 GLY 38 H 0.06 0.12 0.09 -0.55 8.43 8.15 1cn2A12 GLY 38 HA2 0.04 0.18 0.77 -0.51 4.01 4.50 1cn2A12 GLY 38 HA3 0.09 0.10 0.25 -0.51 4.01 3.93 1cn2A12 GLY 39 H 0.05 0.36 0.22 -0.55 8.43 8.51 1cn2A12 GLY 39 HA2 -0.23 0.13 0.59 -0.51 4.01 3.99 1cn2A12 GLY 39 HA3 -0.08 0.01 0.28 -0.51 4.01 3.71 1cn2A12 TYR 40 H -0.49 0.71 0.33 -0.55 8.29 8.29 1cn2A12 TYR 40 HA 0.03 0.02 0.42 -0.75 4.56 4.27 1cn2A12 TYR 40 HB2 -0.08 -0.02 0.00 -0.04 3.06 2.92 1cn2A12 TYR 40 HB3 -0.04 0.15 0.09 -0.04 2.98 3.14 1cn2A12 TYR 40 HD2 -0.13 0.00 -0.33 -0.04 7.15 6.65 1cn2A12 TYR 40 HE2 -0.37 0.02 -0.10 -0.04 6.85 6.37 1cn2A12 CYS 41 H 0.15 0.15 -0.08 -0.55 8.50 8.17 1cn2A12 CYS 41 HA 0.19 0.20 0.68 -0.75 4.58 4.90 1cn2A12 CYS 41 HB2 0.10 -0.17 -0.24 -0.04 2.97 2.62 1cn2A12 CYS 41 HB3 0.10 0.21 0.07 -0.04 2.97 3.30 1cn2A12 TYR 42 H 0.39 0.36 0.29 -0.55 8.29 8.78 1cn2A12 TYR 42 HA 0.08 0.14 0.75 -0.75 4.56 4.77 1cn2A12 TYR 42 HB2 0.38 0.02 0.09 -0.04 3.06 3.51 1cn2A12 TYR 42 HB3 0.34 0.07 0.00 -0.04 2.98 3.35 1cn2A12 TYR 42 HD2 0.04 -0.03 0.04 -0.04 7.15 7.15 1cn2A12 TYR 42 HE2 -0.36 0.02 -0.02 -0.04 6.85 6.46 1cn2A12 ALA 43 H 0.31 0.16 0.05 -0.55 8.40 8.37 1cn2A12 ALA 43 HA -0.26 0.01 0.38 -0.75 4.34 3.72 1cn2A12 ALA 43 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1cn2A12 PHE 44 H -0.35 0.33 0.27 -0.55 8.34 8.04 1cn2A12 PHE 44 HA 0.07 0.25 0.24 -0.75 4.62 4.42 1cn2A12 PHE 44 HB2 -0.01 0.16 -0.19 -0.04 3.15 3.07 1cn2A12 PHE 44 HB3 -0.01 0.00 0.09 -0.04 3.06 3.10 1cn2A12 PHE 44 HD2 0.01 0.10 -0.13 -0.04 7.28 7.23 1cn2A12 PHE 44 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 1cn2A12 PHE 44 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1cn2A12 ALA 45 H 0.22 0.25 -0.46 -0.55 8.40 7.87 1cn2A12 ALA 45 HA 0.20 -0.15 -0.45 -0.75 4.34 3.19 1cn2A12 ALA 45 HB3 0.18 0.12 0.10 -0.04 1.41 1.76 1cn2A12 CYS 46 H 0.28 0.20 0.05 -0.55 8.50 8.48 1cn2A12 CYS 46 HA 0.20 0.19 0.75 -0.75 4.58 4.98 1cn2A12 CYS 46 HB2 0.15 -0.08 -0.05 -0.04 2.97 2.95 1cn2A12 CYS 46 HB3 0.17 0.01 0.14 -0.04 2.97 3.25 1cn2A12 TRP 47 H 0.26 0.38 0.31 -0.55 7.97 8.38 1cn2A12 TRP 47 HA -0.19 0.23 0.84 -0.75 4.62 4.75 1cn2A12 TRP 47 HB2 -0.19 -0.02 -0.01 -0.04 3.23 2.97 1cn2A12 TRP 47 HB3 -0.35 -0.04 0.14 -0.04 3.23 2.94 1cn2A12 TRP 47 HD1 -0.69 -0.11 -0.47 -0.04 7.22 5.91 1cn2A12 TRP 47 HE1 -0.09 0.02 -0.14 -0.04 10.20 9.95 1cn2A12 TRP 47 HE3 -1.76 -0.02 -0.12 -0.04 7.59 5.65 1cn2A12 TRP 47 HZ2 -0.05 0.04 -0.10 -0.04 7.44 7.28 1cn2A12 TRP 47 HZ3 -0.29 0.03 -0.04 -0.04 7.13 6.79 1cn2A12 TRP 47 HH2 -0.05 0.05 -0.07 -0.04 7.19 7.08 1cn2A12 CYS 48 H -0.46 0.57 0.38 -0.55 8.50 8.45 1cn2A12 CYS 48 HA -0.17 0.14 1.14 -0.75 4.58 4.93 1cn2A12 CYS 48 HB2 -0.19 0.01 0.16 -0.04 2.97 2.91 1cn2A12 CYS 48 HB3 -0.15 0.01 0.04 -0.04 2.97 2.82 1cn2A12 THR 49 H -0.09 0.62 0.15 -0.55 8.28 8.40 1cn2A12 THR 49 HA -0.13 0.19 0.88 -0.75 4.39 4.58 1cn2A12 THR 49 HB 0.34 -0.01 -0.32 -0.04 4.32 4.29 1cn2A12 THR 49 HG23 0.05 -0.01 -0.18 -0.04 1.22 1.05 1cn2A12 HIS 50 H -0.10 0.10 0.02 -0.55 8.41 7.87 1cn2A12 HIS 50 HA -0.06 0.14 0.10 -0.75 4.63 4.06 1cn2A12 HIS 50 HB2 -0.04 -0.28 0.11 -0.04 3.26 3.01 1cn2A12 HIS 50 HB3 -0.05 0.03 0.29 -0.04 3.20 3.43 1cn2A12 HIS 50 HD2 0.02 -0.12 0.06 -0.04 6.97 6.88 1cn2A12 HIS 50 HE1 0.01 -0.05 0.02 -0.04 7.75 7.69 1cn2A12 LEU 51 H -0.16 0.75 0.27 -0.55 8.37 8.68 1cn2A12 LEU 51 HA -0.52 0.08 0.72 -0.75 4.35 3.88 1cn2A12 LEU 51 HB2 -0.33 0.14 -0.12 -0.04 1.64 1.29 1cn2A12 LEU 51 HB3 -0.61 -0.06 0.10 -0.04 1.64 1.03 1cn2A12 LEU 51 HG -0.28 -0.29 -0.16 -0.04 1.64 0.87 1cn2A12 LEU 51 HD13 -0.39 -0.01 -0.22 -0.04 0.93 0.27 1cn2A12 LEU 51 HD23 -0.45 0.00 -0.06 -0.04 0.89 0.34 1cn2A12 TYR 52 H -1.20 0.04 0.16 -0.55 8.29 6.75 1cn2A12 TYR 52 HA -0.04 0.33 0.83 -0.75 4.56 4.93 1cn2A12 TYR 52 HB2 -0.03 -0.17 0.16 -0.04 3.06 2.99 1cn2A12 TYR 52 HB3 -0.02 0.11 0.13 -0.04 2.98 3.17 1cn2A12 TYR 52 HD2 -0.04 -0.08 -0.11 -0.04 7.15 6.88 1cn2A12 TYR 52 HE2 0.09 0.06 -0.08 -0.04 6.85 6.88 1cn2A12 GLU 53 H 0.12 0.17 0.16 -0.55 8.60 8.50 1cn2A12 GLU 53 HA 0.01 0.18 0.31 -0.75 4.29 4.03 1cn2A12 GLU 53 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1cn2A12 GLU 53 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1cn2A12 GLU 53 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.24 1cn2A12 GLU 53 HG3 0.01 0.03 -0.03 -0.04 2.34 2.30 1cn2A12 GLN 54 H 0.20 -0.05 -0.40 -0.55 8.47 7.68 1cn2A12 GLN 54 HA 0.06 0.14 0.44 -0.75 4.36 4.25 1cn2A12 GLN 54 HB2 -0.14 -0.05 0.00 -0.04 2.15 1.92 1cn2A12 GLN 54 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1cn2A12 GLN 54 HG2 -0.02 0.05 -0.00 -0.04 2.40 2.38 1cn2A12 GLN 54 HG3 -0.05 -0.08 -0.03 -0.04 2.39 2.19 1cn2A12 GLN 54 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.84 1cn2A12 GLN 54 HE22 -0.11 0.01 0.00 -0.04 7.69 7.55 1cn2A12 ALA 55 H 0.08 0.42 -0.49 -0.55 8.40 7.86 1cn2A12 ALA 55 HA -0.14 0.10 0.84 -0.75 4.34 4.39 1cn2A12 ALA 55 HB3 -0.81 -0.01 0.01 -0.04 1.41 0.56 1cn2A12 ILE 56 H 0.10 0.16 0.11 -0.55 8.25 8.07 1cn2A12 ILE 56 HA -0.05 0.25 0.87 -0.75 4.18 4.49 1cn2A12 ILE 56 HB 0.07 -0.04 -0.06 -0.04 1.89 1.82 1cn2A12 ILE 56 HG12 0.01 0.10 -0.20 -0.04 1.49 1.36 1cn2A12 ILE 56 HG13 0.07 -0.02 -0.47 -0.04 1.21 0.75 1cn2A12 ILE 56 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1cn2A12 ILE 56 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 1cn2A12 VAL 57 H -0.06 0.30 0.08 -0.55 8.24 8.01 1cn2A12 VAL 57 HA -0.03 0.03 0.69 -0.75 4.13 4.07 1cn2A12 VAL 57 HB -0.20 -0.12 -0.42 -0.04 2.12 1.33 1cn2A12 VAL 57 HG13 -0.14 0.05 -0.12 -0.04 0.97 0.71 1cn2A12 VAL 57 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.79 1cn2A12 TRP 58 H 0.11 0.67 0.10 -0.55 7.97 8.31 1cn2A12 TRP 58 HA -0.17 -0.16 -0.13 -0.75 4.62 3.40 1cn2A12 TRP 58 HB2 -0.70 0.11 0.05 -0.04 3.23 2.65 1cn2A12 TRP 58 HB3 -0.26 -0.03 0.09 -0.04 3.23 2.98 1cn2A12 TRP 58 HD1 -0.27 0.01 0.07 -0.04 7.22 6.99 1cn2A12 TRP 58 HE1 0.12 -0.11 0.11 -0.04 10.20 10.29 1cn2A12 TRP 58 HE3 -0.09 -0.01 -0.23 -0.04 7.59 7.22 1cn2A12 TRP 58 HZ2 0.03 -0.05 0.03 -0.04 7.44 7.41 1cn2A12 TRP 58 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 1cn2A12 TRP 58 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 1cn2A12 PRO 59 HA -1.15 -0.02 0.32 -0.51 4.44 3.07 1cn2A12 PRO 59 HB2 -0.66 0.20 0.14 -0.04 2.28 1.92 1cn2A12 PRO 59 HB3 -1.97 -0.07 0.17 -0.04 2.02 0.11 1cn2A12 PRO 59 HG2 -0.65 0.11 0.02 -0.04 2.03 1.47 1cn2A12 PRO 59 HG3 -1.46 -0.03 0.08 -0.04 2.03 0.57 1cn2A12 PRO 59 HD2 -0.51 0.12 0.38 -0.04 3.68 3.63 1cn2A12 PRO 59 HD3 -1.14 0.04 0.03 -0.04 3.65 2.55 1cn2A12 LEU 60 H -0.17 0.04 0.03 -0.55 8.37 7.73 1cn2A12 LEU 60 HA -0.09 0.23 0.64 -0.75 4.35 4.37 1cn2A12 LEU 60 HB2 -0.03 -0.05 -0.38 -0.04 1.64 1.14 1cn2A12 LEU 60 HB3 -0.03 0.02 -0.07 -0.04 1.64 1.52 1cn2A12 LEU 60 HG 0.04 -0.14 -0.08 -0.04 1.64 1.42 1cn2A12 LEU 60 HD13 0.08 0.07 0.03 -0.04 0.93 1.06 1cn2A12 LEU 60 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 1cn2A12 PRO 61 HA -0.12 0.15 0.01 -0.51 4.44 3.97 1cn2A12 PRO 61 HB2 -0.05 0.03 -0.05 -0.04 2.28 2.17 1cn2A12 PRO 61 HB3 -0.06 0.07 0.03 -0.04 2.02 2.02 1cn2A12 PRO 61 HG2 -0.03 0.04 0.00 -0.04 2.03 1.99 1cn2A12 PRO 61 HG3 -0.04 0.08 0.03 -0.04 2.03 2.07 1cn2A12 PRO 61 HD2 -0.04 0.06 0.01 -0.04 3.68 3.67 1cn2A12 PRO 61 HD3 -0.05 0.18 0.15 -0.04 3.65 3.89 1cn2A12 ASN 62 H -0.05 0.11 -0.23 -0.55 8.53 7.81 1cn2A12 ASN 62 HA -0.06 0.13 0.28 -0.75 4.76 4.36 1cn2A12 ASN 62 HB2 -0.03 -0.00 0.20 -0.04 2.88 3.01 1cn2A12 ASN 62 HB3 -0.04 0.11 0.11 -0.04 2.79 2.93 1cn2A12 ASN 62 HD21 -0.04 0.08 -0.38 -0.04 7.03 6.65 1cn2A12 ASN 62 HD22 -0.02 0.01 -0.11 -0.04 7.74 7.58 1cn2A12 LYS 63 H -0.05 0.12 -0.36 -0.55 8.42 7.58 1cn2A12 LYS 63 HA -0.00 0.10 0.10 -0.75 4.32 3.77 1cn2A12 LYS 63 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1cn2A12 LYS 63 HB3 -0.00 0.21 0.35 -0.04 1.79 2.31 1cn2A12 LYS 63 HG2 -0.02 -0.28 -0.55 -0.04 1.46 0.58 1cn2A12 LYS 63 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 1cn2A12 LYS 63 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1cn2A12 LYS 63 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 1cn2A12 LYS 63 HE2 -0.01 -0.10 -0.13 -0.04 2.99 2.71 1cn2A12 LYS 63 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1cn2A12 ARG 64 H -0.03 0.09 0.01 -0.55 8.46 7.98 1cn2A12 ARG 64 HA 0.06 0.08 0.67 -0.75 4.34 4.40 1cn2A12 ARG 64 HB2 0.16 -0.03 0.21 -0.04 1.90 2.19 1cn2A12 ARG 64 HB3 -0.14 0.11 0.15 -0.04 1.80 1.88 1cn2A12 ARG 64 HG2 0.03 0.00 -0.08 -0.04 1.67 1.57 1cn2A12 ARG 64 HG3 0.13 -0.20 -0.30 -0.04 1.67 1.26 1cn2A12 ARG 64 HD2 0.08 0.02 0.03 -0.04 3.22 3.31 1cn2A12 ARG 64 HD3 -0.06 0.07 0.00 -0.04 3.22 3.20 1cn2A12 CYS 65 H 0.29 0.16 0.20 -0.55 8.50 8.60 1cn2A12 CYS 65 HA 0.10 0.26 0.19 -0.75 4.58 4.38 1cn2A12 CYS 65 HB2 0.21 0.24 0.04 -0.04 2.97 3.41 1cn2A12 CYS 65 HB3 0.16 -0.12 0.11 -0.04 2.97 3.09 1cn2A12 SER 66 H 0.15 0.01 -0.19 -0.55 8.46 7.89 1cn2A12 SER 66 HA 0.06 0.11 0.15 -0.75 4.49 4.05 1cn2A12 SER 66 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 1cn2A12 SER 66 HB3 0.08 -0.01 0.03 -0.04 3.93 3.99