============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 10.978 -12.808 2.227 -99.200 -91.000 TRP 14 1.040 7.531 -10.944 -0.638 -99.200 -91.000 TRP6 14 1.020 6.715 -13.156 -0.555 -99.200 -91.000 TYR 25 0.840 -2.456 -20.334 -5.183 -99.200 -91.000 PHE 26 1.000 -5.147 -9.873 -3.955 -99.200 -91.000 TYR 31 0.840 -9.576 -11.048 2.319 -99.200 -91.000 TYR 67 0.840 -2.992 -13.060 6.824 -99.200 -91.000 TRP 69 1.040 3.374 -10.142 -2.085 -99.200 -91.000 TRP6 69 1.020 1.432 -10.502 -3.375 -99.200 -91.000 PHE 70 1.000 -2.017 -13.810 -1.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cufA12 GLY 1 HA2 -0.00 -0.08 0.19 -0.51 4.01 3.61 2cufA12 GLY 1 HA3 -0.00 -0.07 0.11 -0.51 4.01 3.54 2cufA12 SER 2 H -0.00 -0.09 0.10 -0.55 8.46 7.93 2cufA12 SER 2 HA -0.00 0.29 0.92 -0.75 4.49 4.95 2cufA12 SER 2 HB2 -0.00 -0.10 0.13 -0.04 3.95 3.94 2cufA12 SER 2 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2cufA12 SER 3 H -0.00 -0.08 0.15 -0.55 8.46 7.98 2cufA12 SER 3 HA -0.00 0.27 0.88 -0.75 4.49 4.89 2cufA12 SER 3 HB2 -0.00 0.05 0.12 -0.04 3.95 4.07 2cufA12 SER 3 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.84 2cufA12 GLY 4 H -0.00 -0.23 0.01 -0.55 8.43 7.66 2cufA12 GLY 4 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2cufA12 GLY 4 HA3 -0.00 0.29 0.86 -0.51 4.01 4.64 2cufA12 SER 5 H -0.00 0.16 0.03 -0.55 8.46 8.10 2cufA12 SER 5 HA -0.00 0.26 0.90 -0.75 4.49 4.88 2cufA12 SER 5 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 2cufA12 SER 5 HB3 -0.00 0.06 0.04 -0.04 3.93 3.98 2cufA12 SER 6 H -0.00 0.23 -0.03 -0.55 8.46 8.11 2cufA12 SER 6 HA -0.00 0.07 0.74 -0.75 4.49 4.55 2cufA12 SER 6 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2cufA12 SER 6 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 2cufA12 GLY 7 H 0.00 0.11 0.10 -0.55 8.43 8.10 2cufA12 GLY 7 HA2 0.00 0.14 0.51 -0.51 4.01 4.14 2cufA12 GLY 7 HA3 0.00 -0.02 0.39 -0.51 4.01 3.87 2cufA12 ARG 8 H 0.00 0.10 0.14 -0.55 8.46 8.15 2cufA12 ARG 8 HA 0.01 0.16 0.69 -0.75 4.34 4.44 2cufA12 ARG 8 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 2cufA12 ARG 8 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2cufA12 ARG 8 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 2cufA12 ARG 8 HG3 -0.00 0.01 -0.01 -0.04 1.67 1.63 2cufA12 ARG 8 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 2cufA12 ARG 8 HD3 0.00 -0.04 0.14 -0.04 3.22 3.28 2cufA12 GLY 9 H 0.02 0.15 0.03 -0.55 8.43 8.08 2cufA12 GLY 9 HA2 0.01 0.14 0.50 -0.51 4.01 4.14 2cufA12 GLY 9 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 2cufA12 SER 10 H 0.02 0.16 -0.01 -0.55 8.46 8.08 2cufA12 SER 10 HA 0.05 0.20 0.96 -0.75 4.49 4.94 2cufA12 SER 10 HB2 0.06 0.00 -0.06 -0.04 3.95 3.92 2cufA12 SER 10 HB3 0.04 0.01 -0.07 -0.04 3.93 3.87 2cufA12 ARG 11 H 0.06 0.18 0.11 -0.55 8.46 8.25 2cufA12 ARG 11 HA 0.04 0.06 0.32 -0.75 4.34 4.00 2cufA12 ARG 11 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 2cufA12 ARG 11 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 2cufA12 ARG 11 HG2 0.11 -0.14 0.11 -0.04 1.67 1.70 2cufA12 ARG 11 HG3 0.10 0.05 -0.09 -0.04 1.67 1.70 2cufA12 ARG 11 HD2 0.05 0.02 0.05 -0.04 3.22 3.29 2cufA12 ARG 11 HD3 0.07 0.01 0.02 -0.04 3.22 3.28 2cufA12 PHE 12 H 0.14 0.05 -0.30 -0.55 8.34 7.69 2cufA12 PHE 12 HA -0.08 0.15 0.94 -0.75 4.62 4.88 2cufA12 PHE 12 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.01 2cufA12 PHE 12 HB3 -0.09 -0.10 0.07 -0.04 3.06 2.90 2cufA12 PHE 12 HD2 -0.24 -0.10 -0.01 -0.04 7.28 6.90 2cufA12 PHE 12 HE2 -1.32 -0.12 0.02 -0.04 7.38 5.92 2cufA12 PHE 12 HZ -1.22 -0.17 -0.02 -0.04 7.32 5.87 2cufA12 THR 13 H -0.47 0.12 0.07 -0.55 8.28 7.45 2cufA12 THR 13 HA -0.24 0.12 0.61 -0.75 4.39 4.12 2cufA12 THR 13 HB -0.15 0.04 0.04 -0.04 4.32 4.21 2cufA12 THR 13 HG23 -0.24 -0.00 -0.13 -0.04 1.22 0.81 2cufA12 TRP 14 H 0.00 0.17 0.16 -0.55 7.97 7.75 2cufA12 TRP 14 HA -0.26 0.21 0.92 -0.75 4.62 4.73 2cufA12 TRP 14 HB2 0.03 -0.01 0.03 -0.04 3.23 3.25 2cufA12 TRP 14 HB3 -0.03 0.01 -0.07 -0.04 3.23 3.09 2cufA12 TRP 14 HD1 0.17 -0.01 -0.12 -0.04 7.22 7.22 2cufA12 TRP 14 HE1 0.46 -0.00 -0.07 -0.04 10.20 10.54 2cufA12 TRP 14 HE3 -0.06 -0.12 -0.01 -0.04 7.59 7.36 2cufA12 TRP 14 HZ2 0.33 0.20 -0.04 -0.04 7.44 7.89 2cufA12 TRP 14 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.00 2cufA12 TRP 14 HH2 0.09 -0.08 -0.26 -0.04 7.19 6.90 2cufA12 ARG 15 H 0.23 0.17 0.15 -0.55 8.46 8.46 2cufA12 ARG 15 HA 0.05 0.23 0.83 -0.75 4.34 4.70 2cufA12 ARG 15 HB2 0.08 -0.10 0.15 -0.04 1.90 2.00 2cufA12 ARG 15 HB3 0.03 0.01 0.13 -0.04 1.80 1.92 2cufA12 ARG 15 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.49 2cufA12 ARG 15 HG3 0.01 0.09 0.03 -0.04 1.67 1.76 2cufA12 ARG 15 HD2 -0.01 0.06 0.01 -0.04 3.22 3.24 2cufA12 ARG 15 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 2cufA12 LYS 16 H 0.04 0.26 0.19 -0.55 8.42 8.35 2cufA12 LYS 16 HA 0.02 0.10 0.37 -0.75 4.32 4.06 2cufA12 LYS 16 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 2cufA12 LYS 16 HB3 0.02 0.06 0.14 -0.04 1.79 1.98 2cufA12 LYS 16 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.37 2cufA12 LYS 16 HG3 0.01 0.08 0.00 -0.04 1.46 1.51 2cufA12 LYS 16 HD2 0.02 0.05 0.12 -0.04 1.69 1.84 2cufA12 LYS 16 HD3 0.02 -0.14 0.15 -0.04 1.68 1.67 2cufA12 LYS 16 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 2cufA12 LYS 16 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 2cufA12 GLU 17 H 0.03 0.06 -0.32 -0.55 8.60 7.82 2cufA12 GLU 17 HA 0.01 0.15 0.47 -0.75 4.29 4.16 2cufA12 GLU 17 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.05 2cufA12 GLU 17 HB3 0.02 0.08 -0.04 -0.04 1.99 2.01 2cufA12 GLU 17 HG2 0.01 0.23 -0.06 -0.04 2.34 2.48 2cufA12 GLU 17 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 2cufA12 CYS 18 H 0.07 0.07 -0.12 -0.55 8.50 7.96 2cufA12 CYS 18 HA 0.03 0.10 0.54 -0.75 4.58 4.50 2cufA12 CYS 18 HB2 0.41 -0.01 0.11 -0.04 2.97 3.44 2cufA12 CYS 18 HB3 0.35 0.02 0.11 -0.04 2.97 3.41 2cufA12 LEU 19 H -0.03 0.43 -0.28 -0.55 8.37 7.95 2cufA12 LEU 19 HA -0.75 0.07 0.47 -0.75 4.35 3.39 2cufA12 LEU 19 HB2 -0.06 0.05 0.09 -0.04 1.64 1.67 2cufA12 LEU 19 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.44 2cufA12 LEU 19 HG 0.04 0.10 -0.17 -0.04 1.64 1.57 2cufA12 LEU 19 HD13 0.09 -0.02 -0.25 -0.04 0.93 0.71 2cufA12 LEU 19 HD23 -0.35 0.00 -0.07 -0.04 0.89 0.43 2cufA12 ALA 20 H -0.08 0.47 -0.15 -0.55 8.40 8.10 2cufA12 ALA 20 HA -0.05 0.04 0.39 -0.75 4.34 3.96 2cufA12 ALA 20 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 2cufA12 VAL 21 H -0.08 0.29 -0.38 -0.55 8.24 7.53 2cufA12 VAL 21 HA 0.07 0.06 0.48 -0.75 4.13 3.99 2cufA12 VAL 21 HB -0.07 0.10 0.08 -0.04 2.12 2.20 2cufA12 VAL 21 HG13 0.00 0.03 0.05 -0.04 0.97 1.01 2cufA12 VAL 21 HG23 0.01 0.06 -0.00 -0.04 0.95 0.98 2cufA12 MET 22 H -0.30 0.33 -0.27 -0.55 8.47 7.69 2cufA12 MET 22 HA 0.06 0.02 0.44 -0.75 4.52 4.29 2cufA12 MET 22 HB2 -1.37 0.10 0.21 -0.04 2.15 1.05 2cufA12 MET 22 HB3 -1.77 -0.02 0.00 -0.04 2.03 0.20 2cufA12 MET 22 HG2 -0.14 -0.06 0.03 -0.04 2.63 2.42 2cufA12 MET 22 HG3 -0.60 0.28 0.10 -0.04 2.56 2.30 2cufA12 MET 22 HE3 -3.35 -0.00 -0.11 -0.04 2.10 -1.40 2cufA12 GLU 23 H -0.22 0.51 -0.22 -0.55 8.60 8.12 2cufA12 GLU 23 HA 0.05 0.06 0.43 -0.75 4.29 4.08 2cufA12 GLU 23 HB2 -0.04 0.12 0.13 -0.04 2.09 2.26 2cufA12 GLU 23 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2cufA12 GLU 23 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 2cufA12 GLU 23 HG3 0.09 -0.00 -0.01 -0.04 2.34 2.37 2cufA12 SER 24 H 0.08 0.35 -0.28 -0.55 8.46 8.07 2cufA12 SER 24 HA 0.09 0.05 0.40 -0.75 4.49 4.27 2cufA12 SER 24 HB2 0.09 0.09 0.16 -0.04 3.95 4.24 2cufA12 SER 24 HB3 0.24 0.10 0.16 -0.04 3.93 4.38 2cufA12 TYR 25 H 0.49 0.44 -0.16 -0.55 8.29 8.51 2cufA12 TYR 25 HA 0.12 0.01 0.44 -0.75 4.56 4.37 2cufA12 TYR 25 HB2 0.37 0.12 0.14 -0.04 3.06 3.64 2cufA12 TYR 25 HB3 0.17 -0.01 -0.02 -0.04 2.98 3.09 2cufA12 TYR 25 HD2 0.04 0.07 0.05 -0.04 7.15 7.27 2cufA12 TYR 25 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80 2cufA12 PHE 26 H 0.47 0.33 -0.34 -0.55 8.34 8.25 2cufA12 PHE 26 HA 0.39 0.29 0.34 -0.75 4.62 4.89 2cufA12 PHE 26 HB2 -0.30 0.10 0.15 -0.04 3.15 3.06 2cufA12 PHE 26 HB3 0.00 0.07 0.08 -0.04 3.06 3.18 2cufA12 PHE 26 HD2 -0.33 0.02 -0.18 -0.04 7.28 6.75 2cufA12 PHE 26 HE2 -0.15 0.01 0.02 -0.04 7.38 7.21 2cufA12 PHE 26 HZ -0.15 -0.04 -0.06 -0.04 7.32 7.02 2cufA12 ASN 27 H 0.26 0.39 -0.39 -0.55 8.53 8.24 2cufA12 ASN 27 HA 0.21 0.02 0.37 -0.75 4.76 4.60 2cufA12 ASN 27 HB2 0.10 0.19 0.16 -0.04 2.88 3.29 2cufA12 ASN 27 HB3 0.07 -0.06 -0.02 -0.04 2.79 2.74 2cufA12 ASN 27 HD21 0.18 0.26 0.10 -0.04 7.03 7.52 2cufA12 ASN 27 HD22 0.05 -0.13 -0.03 -0.04 7.74 7.59 2cufA12 GLU 28 H 0.10 0.26 -0.32 -0.55 8.60 8.09 2cufA12 GLU 28 HA 0.03 0.08 0.60 -0.75 4.29 4.24 2cufA12 GLU 28 HB2 -0.02 -0.08 0.06 -0.04 2.09 2.01 2cufA12 GLU 28 HB3 -0.03 0.00 0.07 -0.04 1.99 2.00 2cufA12 GLU 28 HG2 -0.03 0.05 0.21 -0.04 2.34 2.52 2cufA12 GLU 28 HG3 0.02 0.09 -0.16 -0.04 2.34 2.24 2cufA12 ASN 29 H 0.08 0.62 -0.15 -0.55 8.53 8.54 2cufA12 ASN 29 HA 0.02 0.03 0.55 -0.75 4.76 4.60 2cufA12 ASN 29 HB2 0.04 0.07 -0.25 -0.04 2.88 2.69 2cufA12 ASN 29 HB3 0.07 -0.03 -0.10 -0.04 2.79 2.68 2cufA12 ASN 29 HD21 0.05 -0.09 -0.05 -0.04 7.03 6.90 2cufA12 ASN 29 HD22 0.06 0.06 0.01 -0.04 7.74 7.84 2cufA12 GLN 30 H -0.06 0.13 0.07 -0.55 8.47 8.06 2cufA12 GLN 30 HA -1.16 0.14 0.49 -0.75 4.36 3.08 2cufA12 GLN 30 HB2 -0.22 -0.06 0.08 -0.04 2.15 1.90 2cufA12 GLN 30 HB3 -0.82 -0.02 0.06 -0.04 2.02 1.20 2cufA12 GLN 30 HG2 -0.46 0.16 0.03 -0.04 2.40 2.09 2cufA12 GLN 30 HG3 -0.07 -0.02 0.07 -0.04 2.39 2.33 2cufA12 GLN 30 HE21 0.13 0.03 -0.01 -0.04 6.97 7.08 2cufA12 GLN 30 HE22 0.14 -0.01 -0.01 -0.04 7.69 7.78 2cufA12 TYR 31 H 0.23 0.04 -0.20 -0.55 8.29 7.82 2cufA12 TYR 31 HA 0.07 0.26 0.87 -0.75 4.56 5.00 2cufA12 TYR 31 HB2 0.02 -0.05 0.12 -0.04 3.06 3.11 2cufA12 TYR 31 HB3 0.08 0.02 -0.02 -0.04 2.98 3.01 2cufA12 TYR 31 HD2 0.04 -0.03 -0.02 -0.04 7.15 7.10 2cufA12 TYR 31 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2cufA12 PRO 32 HA 0.04 0.00 0.38 -0.51 4.44 4.36 2cufA12 PRO 32 HB2 -0.10 -0.09 -0.17 -0.04 2.28 1.89 2cufA12 PRO 32 HB3 -0.03 0.09 -0.05 -0.04 2.02 1.99 2cufA12 PRO 32 HG2 -0.28 -0.04 0.05 -0.04 2.03 1.72 2cufA12 PRO 32 HG3 -1.05 0.07 -0.03 -0.04 2.03 0.98 2cufA12 PRO 32 HD2 -0.06 0.07 0.17 -0.04 3.68 3.82 2cufA12 PRO 32 HD3 -0.12 0.37 -0.25 -0.04 3.65 3.62 2cufA12 ASP 33 H 0.03 0.14 0.19 -0.55 8.40 8.22 2cufA12 ASP 33 HA 0.00 0.16 0.31 -0.75 4.63 4.34 2cufA12 ASP 33 HB2 0.01 -0.11 0.11 -0.04 2.71 2.67 2cufA12 ASP 33 HB3 -0.00 -0.09 0.19 -0.04 2.70 2.76 2cufA12 GLU 34 H -0.02 0.19 0.18 -0.55 8.60 8.39 2cufA12 GLU 34 HA -0.05 0.16 0.43 -0.75 4.29 4.07 2cufA12 GLU 34 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 2cufA12 GLU 34 HB3 -0.04 0.05 0.10 -0.04 1.99 2.05 2cufA12 GLU 34 HG2 -0.05 0.04 0.12 -0.04 2.34 2.41 2cufA12 GLU 34 HG3 -0.03 -0.02 0.15 -0.04 2.34 2.40 2cufA12 ALA 35 H -0.01 0.10 -0.10 -0.55 8.40 7.84 2cufA12 ALA 35 HA -0.00 0.12 0.45 -0.75 4.34 4.14 2cufA12 ALA 35 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 2cufA12 LYS 36 H 0.01 0.02 -0.41 -0.55 8.42 7.49 2cufA12 LYS 36 HA 0.10 0.08 0.37 -0.75 4.32 4.11 2cufA12 LYS 36 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 2cufA12 LYS 36 HB3 0.03 0.10 -0.14 -0.04 1.79 1.74 2cufA12 LYS 36 HG2 0.16 0.05 -0.02 -0.04 1.46 1.61 2cufA12 LYS 36 HG3 0.29 0.01 -0.12 -0.04 1.46 1.59 2cufA12 LYS 36 HD2 0.19 0.07 -0.00 -0.04 1.69 1.90 2cufA12 LYS 36 HD3 0.28 -0.06 0.05 -0.04 1.68 1.91 2cufA12 LYS 36 HE2 0.05 0.01 0.00 -0.04 2.99 3.01 2cufA12 LYS 36 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 2cufA12 ARG 37 H -0.03 0.59 -0.35 -0.55 8.46 8.11 2cufA12 ARG 37 HA -0.16 0.06 0.36 -0.75 4.34 3.85 2cufA12 ARG 37 HB2 -0.05 0.14 0.17 -0.04 1.90 2.12 2cufA12 ARG 37 HB3 -0.04 -0.09 0.06 -0.04 1.80 1.69 2cufA12 ARG 37 HG2 -0.15 -0.07 0.01 -0.04 1.67 1.42 2cufA12 ARG 37 HG3 -0.07 0.45 0.02 -0.04 1.67 2.03 2cufA12 ARG 37 HD2 0.02 0.18 0.09 -0.04 3.22 3.46 2cufA12 ARG 37 HD3 0.12 -0.06 0.02 -0.04 3.22 3.26 2cufA12 GLU 38 H -0.03 0.37 -0.25 -0.55 8.60 8.15 2cufA12 GLU 38 HA -0.03 -0.01 0.46 -0.75 4.29 3.96 2cufA12 GLU 38 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 2cufA12 GLU 38 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2cufA12 GLU 38 HG2 -0.01 -0.07 0.08 -0.04 2.34 2.30 2cufA12 GLU 38 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 2cufA12 GLU 39 H -0.01 0.41 -0.24 -0.55 8.60 8.22 2cufA12 GLU 39 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2cufA12 GLU 39 HB2 0.06 0.10 0.14 -0.04 2.09 2.35 2cufA12 GLU 39 HB3 0.16 0.06 0.09 -0.04 1.99 2.26 2cufA12 GLU 39 HG2 0.12 0.00 -0.02 -0.04 2.34 2.41 2cufA12 GLU 39 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 2cufA12 ILE 40 H -0.20 0.66 -0.05 -0.55 8.25 8.11 2cufA12 ILE 40 HA -0.53 0.06 0.46 -0.75 4.18 3.41 2cufA12 ILE 40 HB -1.75 0.03 0.09 -0.04 1.89 0.22 2cufA12 ILE 40 HG12 -0.93 -0.04 0.02 -0.04 1.49 0.50 2cufA12 ILE 40 HG13 -0.98 0.03 -0.02 -0.04 1.21 0.21 2cufA12 ILE 40 HG23 -0.32 0.03 -0.02 -0.04 0.93 0.58 2cufA12 ILE 40 HD13 -0.17 -0.03 -0.34 -0.04 0.88 0.30 2cufA12 ALA 41 H -0.13 0.42 -0.31 -0.55 8.40 7.84 2cufA12 ALA 41 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2cufA12 ALA 41 HB3 -0.00 0.08 -0.08 -0.04 1.41 1.36 2cufA12 ASN 42 H -0.03 0.56 -0.15 -0.55 8.53 8.36 2cufA12 ASN 42 HA -0.00 0.01 0.41 -0.75 4.76 4.42 2cufA12 ASN 42 HB2 -0.00 0.16 0.21 -0.04 2.88 3.21 2cufA12 ASN 42 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.71 2cufA12 ASN 42 HD21 -0.01 0.28 0.23 -0.04 7.03 7.49 2cufA12 ASN 42 HD22 -0.01 -0.13 0.05 -0.04 7.74 7.61 2cufA12 ALA 43 H -0.02 0.36 -0.37 -0.55 8.40 7.83 2cufA12 ALA 43 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2cufA12 ALA 43 HB3 0.02 0.06 0.10 -0.04 1.41 1.54 2cufA12 CYS 44 H -0.01 0.39 -0.28 -0.55 8.50 8.05 2cufA12 CYS 44 HA 0.02 0.02 0.39 -0.75 4.58 4.25 2cufA12 CYS 44 HB2 0.06 0.26 0.26 -0.04 2.97 3.51 2cufA12 CYS 44 HB3 0.12 -0.13 0.09 -0.04 2.97 3.01 2cufA12 ASN 45 H 0.02 0.48 -0.16 -0.55 8.53 8.32 2cufA12 ASN 45 HA 0.02 0.02 0.47 -0.75 4.76 4.52 2cufA12 ASN 45 HB2 0.01 0.18 0.18 -0.04 2.88 3.20 2cufA12 ASN 45 HB3 0.00 -0.04 0.01 -0.04 2.79 2.73 2cufA12 ASN 45 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 2cufA12 ASN 45 HD22 -0.01 -0.05 -0.15 -0.04 7.74 7.49 2cufA12 ALA 46 H 0.01 0.37 -0.29 -0.55 8.40 7.95 2cufA12 ALA 46 HA 0.01 0.05 0.48 -0.75 4.34 4.12 2cufA12 ALA 46 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2cufA12 VAL 47 H 0.02 0.55 -0.04 -0.55 8.24 8.22 2cufA12 VAL 47 HA 0.01 0.04 0.36 -0.75 4.13 3.80 2cufA12 VAL 47 HB 0.02 -0.09 0.01 -0.04 2.12 2.01 2cufA12 VAL 47 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 2cufA12 VAL 47 HG23 0.02 0.01 -0.02 -0.04 0.95 0.93 2cufA12 ILE 48 H 0.02 0.22 -0.51 -0.55 8.25 7.44 2cufA12 ILE 48 HA 0.01 0.05 0.63 -0.75 4.18 4.12 2cufA12 ILE 48 HB 0.01 -0.08 0.05 -0.04 1.89 1.83 2cufA12 ILE 48 HG12 0.02 0.08 0.22 -0.04 1.49 1.77 2cufA12 ILE 48 HG13 0.01 0.05 -0.18 -0.04 1.21 1.05 2cufA12 ILE 48 HG23 0.03 0.03 0.01 -0.04 0.93 0.96 2cufA12 ILE 48 HD13 0.02 -0.08 0.00 -0.04 0.88 0.79 2cufA12 GLN 49 H 0.01 0.36 -0.14 -0.55 8.47 8.16 2cufA12 GLN 49 HA 0.00 -0.16 0.36 -0.75 4.36 3.81 2cufA12 GLN 49 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 2cufA12 GLN 49 HB3 0.01 0.08 0.24 -0.04 2.02 2.31 2cufA12 GLN 49 HG2 0.00 -0.08 -0.06 -0.04 2.40 2.22 2cufA12 GLN 49 HG3 0.00 0.10 -0.33 -0.04 2.39 2.12 2cufA12 GLN 49 HE21 0.00 0.06 -0.03 -0.04 6.97 6.96 2cufA12 GLN 49 HE22 -0.00 -0.17 -0.10 -0.04 7.69 7.38 2cufA12 LYS 50 H 0.00 0.01 0.15 -0.55 8.42 8.04 2cufA12 LYS 50 HA 0.00 0.25 0.83 -0.75 4.32 4.65 2cufA12 LYS 50 HB2 0.00 -0.12 0.01 -0.04 1.87 1.72 2cufA12 LYS 50 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 2cufA12 LYS 50 HG2 0.00 0.24 0.03 -0.04 1.46 1.70 2cufA12 LYS 50 HG3 0.00 -0.10 0.02 -0.04 1.46 1.34 2cufA12 LYS 50 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 2cufA12 LYS 50 HD3 0.00 0.16 -0.17 -0.04 1.68 1.63 2cufA12 LYS 50 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2cufA12 LYS 50 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 2cufA12 PRO 51 HA 0.00 0.03 0.48 -0.51 4.44 4.44 2cufA12 PRO 51 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2cufA12 PRO 51 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2cufA12 PRO 51 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 2cufA12 PRO 51 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2cufA12 PRO 51 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 2cufA12 PRO 51 HD3 0.00 0.22 0.20 -0.04 3.65 4.04 2cufA12 GLY 52 H 0.00 0.16 0.23 -0.55 8.43 8.27 2cufA12 GLY 52 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 2cufA12 GLY 52 HA3 0.00 0.09 0.51 -0.51 4.01 4.11 2cufA12 LYS 53 H 0.00 0.28 -0.26 -0.55 8.42 7.89 2cufA12 LYS 53 HA -0.00 0.17 0.88 -0.75 4.32 4.62 2cufA12 LYS 53 HB2 0.00 0.06 -0.15 -0.04 1.87 1.74 2cufA12 LYS 53 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 2cufA12 LYS 53 HG2 0.00 0.09 -0.40 -0.04 1.46 1.11 2cufA12 LYS 53 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.29 2cufA12 LYS 53 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2cufA12 LYS 53 HD3 -0.00 -0.04 0.08 -0.04 1.68 1.68 2cufA12 LYS 53 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.93 2cufA12 LYS 53 HE3 -0.00 0.06 -0.04 -0.04 2.99 2.97 2cufA12 LYS 54 H -0.00 0.16 0.15 -0.55 8.42 8.18 2cufA12 LYS 54 HA -0.00 0.19 0.95 -0.75 4.32 4.71 2cufA12 LYS 54 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 2cufA12 LYS 54 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.73 2cufA12 LYS 54 HG2 -0.00 0.06 -0.21 -0.04 1.46 1.26 2cufA12 LYS 54 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.37 2cufA12 LYS 54 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.70 2cufA12 LYS 54 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2cufA12 LYS 54 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2cufA12 LYS 54 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2cufA12 LEU 55 H -0.00 0.16 0.14 -0.55 8.37 8.13 2cufA12 LEU 55 HA -0.00 0.14 0.75 -0.75 4.35 4.48 2cufA12 LEU 55 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 2cufA12 LEU 55 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 2cufA12 LEU 55 HG -0.00 0.01 -0.09 -0.04 1.64 1.52 2cufA12 LEU 55 HD13 -0.00 0.05 -0.01 -0.04 0.93 0.93 2cufA12 LEU 55 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 2cufA12 SER 56 H -0.00 0.16 0.16 -0.55 8.46 8.22 2cufA12 SER 56 HA -0.01 0.23 0.81 -0.75 4.49 4.77 2cufA12 SER 56 HB2 -0.00 0.14 0.08 -0.04 3.95 4.13 2cufA12 SER 56 HB3 -0.00 -0.17 0.08 -0.04 3.93 3.80 2cufA12 ASP 57 H -0.02 0.23 0.17 -0.55 8.40 8.24 2cufA12 ASP 57 HA -0.05 0.11 0.38 -0.75 4.63 4.32 2cufA12 ASP 57 HB2 -0.03 0.00 0.07 -0.04 2.71 2.71 2cufA12 ASP 57 HB3 -0.05 0.05 0.09 -0.04 2.70 2.75 2cufA12 LEU 58 H -0.02 -0.00 -0.35 -0.55 8.37 7.45 2cufA12 LEU 58 HA -0.06 0.13 0.43 -0.75 4.35 4.09 2cufA12 LEU 58 HB2 0.02 -0.08 0.06 -0.04 1.64 1.59 2cufA12 LEU 58 HB3 0.09 0.08 -0.01 -0.04 1.64 1.75 2cufA12 LEU 58 HG 0.02 0.06 0.02 -0.04 1.64 1.70 2cufA12 LEU 58 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 2cufA12 LEU 58 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2cufA12 GLU 59 H 0.01 0.06 -0.21 -0.55 8.60 7.91 2cufA12 GLU 59 HA 0.20 0.18 0.63 -0.75 4.29 4.54 2cufA12 GLU 59 HB2 0.01 -0.04 0.07 -0.04 2.09 2.08 2cufA12 GLU 59 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 2cufA12 GLU 59 HG2 0.03 -0.11 -0.05 -0.04 2.34 2.16 2cufA12 GLU 59 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 2cufA12 ARG 60 H -0.05 0.19 -0.40 -0.55 8.46 7.65 2cufA12 ARG 60 HA -0.03 0.00 0.42 -0.75 4.34 3.98 2cufA12 ARG 60 HB2 -0.04 0.06 -0.13 -0.04 1.90 1.75 2cufA12 ARG 60 HB3 -0.08 0.04 0.13 -0.04 1.80 1.85 2cufA12 ARG 60 HG2 -0.04 -0.04 -0.25 -0.04 1.67 1.30 2cufA12 ARG 60 HG3 -0.03 0.02 -0.09 -0.04 1.67 1.53 2cufA12 ARG 60 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.04 2cufA12 ARG 60 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 2cufA12 VAL 61 H -0.02 0.19 0.19 -0.55 8.24 8.05 2cufA12 VAL 61 HA -0.15 0.04 0.48 -0.75 4.13 3.74 2cufA12 VAL 61 HB 0.06 0.04 0.21 -0.04 2.12 2.39 2cufA12 VAL 61 HG13 0.29 0.02 -0.11 -0.04 0.97 1.13 2cufA12 VAL 61 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 2cufA12 THR 62 H -0.09 0.18 0.25 -0.55 8.28 8.08 2cufA12 THR 62 HA -0.02 0.24 0.68 -0.75 4.39 4.54 2cufA12 THR 62 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 2cufA12 THR 62 HG23 -0.08 0.07 -0.02 -0.04 1.22 1.15 2cufA12 SER 63 H -0.00 0.22 0.14 -0.55 8.46 8.27 2cufA12 SER 63 HA 0.01 0.18 0.25 -0.75 4.49 4.17 2cufA12 SER 63 HB2 -0.02 0.06 0.02 -0.04 3.95 3.98 2cufA12 SER 63 HB3 -0.01 0.04 0.08 -0.04 3.93 3.99 2cufA12 LEU 64 H 0.02 0.06 -0.22 -0.55 8.37 7.69 2cufA12 LEU 64 HA 0.10 0.14 0.48 -0.75 4.35 4.32 2cufA12 LEU 64 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2cufA12 LEU 64 HB3 0.02 -0.03 0.08 -0.04 1.64 1.66 2cufA12 LEU 64 HG 0.08 0.02 -0.26 -0.04 1.64 1.43 2cufA12 LEU 64 HD13 0.12 0.00 0.03 -0.04 0.93 1.05 2cufA12 LEU 64 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2cufA12 LYS 65 H 0.05 0.04 -0.20 -0.55 8.42 7.76 2cufA12 LYS 65 HA 0.18 0.08 0.40 -0.75 4.32 4.22 2cufA12 LYS 65 HB2 -0.00 -0.06 0.20 -0.04 1.87 1.97 2cufA12 LYS 65 HB3 0.07 0.06 -0.02 -0.04 1.79 1.87 2cufA12 LYS 65 HG2 -0.38 0.03 0.05 -0.04 1.46 1.12 2cufA12 LYS 65 HG3 -0.20 -0.07 0.07 -0.04 1.46 1.22 2cufA12 LYS 65 HD2 -0.40 -0.11 0.15 -0.04 1.69 1.29 2cufA12 LYS 65 HD3 -1.33 0.05 -0.05 -0.04 1.68 0.30 2cufA12 LYS 65 HE2 -0.83 0.21 -0.02 -0.04 2.99 2.31 2cufA12 LYS 65 HE3 -0.68 -0.10 0.02 -0.04 2.99 2.20 2cufA12 VAL 66 H 0.21 0.40 -0.36 -0.55 8.24 7.95 2cufA12 VAL 66 HA 0.39 0.05 0.41 -0.75 4.13 4.23 2cufA12 VAL 66 HB 0.06 0.12 0.10 -0.04 2.12 2.36 2cufA12 VAL 66 HG13 -0.14 -0.00 -0.07 -0.04 0.97 0.72 2cufA12 VAL 66 HG23 0.11 0.06 -0.07 -0.04 0.95 1.01 2cufA12 TYR 67 H 0.28 0.32 -0.26 -0.55 8.29 8.07 2cufA12 TYR 67 HA 0.11 0.08 0.48 -0.75 4.56 4.47 2cufA12 TYR 67 HB2 0.04 0.05 0.15 -0.04 3.06 3.27 2cufA12 TYR 67 HB3 0.09 0.10 0.15 -0.04 2.98 3.29 2cufA12 TYR 67 HD2 0.06 0.03 -0.01 -0.04 7.15 7.19 2cufA12 TYR 67 HE2 0.10 0.01 -0.02 -0.04 6.85 6.89 2cufA12 ASN 68 H 0.31 0.40 -0.21 -0.55 8.53 8.48 2cufA12 ASN 68 HA 0.05 0.04 0.42 -0.75 4.76 4.52 2cufA12 ASN 68 HB2 0.32 0.11 0.18 -0.04 2.88 3.45 2cufA12 ASN 68 HB3 0.27 -0.00 -0.03 -0.04 2.79 2.99 2cufA12 ASN 68 HD21 0.18 0.08 -0.11 -0.04 7.03 7.13 2cufA12 ASN 68 HD22 0.13 -0.05 -0.05 -0.04 7.74 7.74 2cufA12 TRP 69 H 0.51 0.42 -0.18 -0.55 7.97 8.18 2cufA12 TRP 69 HA -0.02 0.05 0.45 -0.75 4.62 4.34 2cufA12 TRP 69 HB2 -0.36 0.02 0.09 -0.04 3.23 2.94 2cufA12 TRP 69 HB3 -0.18 0.10 0.14 -0.04 3.23 3.25 2cufA12 TRP 69 HD1 -1.52 -0.01 -0.03 -0.04 7.22 5.63 2cufA12 TRP 69 HE1 -0.49 -0.02 -0.04 -0.04 10.20 9.60 2cufA12 TRP 69 HE3 -0.40 0.10 -0.29 -0.04 7.59 6.96 2cufA12 TRP 69 HZ2 -0.35 -0.01 -0.05 -0.04 7.44 6.99 2cufA12 TRP 69 HZ3 -1.23 0.11 -0.12 -0.04 7.13 5.85 2cufA12 TRP 69 HH2 -0.50 0.02 -0.14 -0.04 7.19 6.52 2cufA12 PHE 70 H 0.65 0.52 -0.10 -0.55 8.34 8.86 2cufA12 PHE 70 HA 0.17 0.03 0.47 -0.75 4.62 4.54 2cufA12 PHE 70 HB2 0.15 0.07 0.26 -0.04 3.15 3.59 2cufA12 PHE 70 HB3 0.05 0.07 0.07 -0.04 3.06 3.22 2cufA12 PHE 70 HD2 0.22 0.25 0.15 -0.04 7.28 7.86 2cufA12 PHE 70 HE2 0.03 0.00 -0.03 -0.04 7.38 7.35 2cufA12 PHE 70 HZ 0.18 -0.05 0.11 -0.04 7.32 7.52 2cufA12 ALA 71 H -0.04 0.63 -0.12 -0.55 8.40 8.32 2cufA12 ALA 71 HA -0.14 -0.00 0.42 -0.75 4.34 3.86 2cufA12 ALA 71 HB3 -0.32 0.02 0.11 -0.04 1.41 1.17 2cufA12 ASN 72 H -0.17 0.37 -0.45 -0.55 8.53 7.74 2cufA12 ASN 72 HA -0.14 0.01 0.42 -0.75 4.76 4.29 2cufA12 ASN 72 HB2 -0.17 0.18 0.19 -0.04 2.88 3.04 2cufA12 ASN 72 HB3 -0.47 0.08 0.08 -0.04 2.79 2.44 2cufA12 ASN 72 HD21 -0.04 0.04 0.02 -0.04 7.03 7.01 2cufA12 ASN 72 HD22 -0.04 -0.03 0.01 -0.04 7.74 7.64 2cufA12 ARG 73 H -0.49 0.42 -0.19 -0.55 8.46 7.65 2cufA12 ARG 73 HA -0.44 0.04 0.48 -0.75 4.34 3.67 2cufA12 ARG 73 HB2 -1.12 -0.01 0.11 -0.04 1.90 0.84 2cufA12 ARG 73 HB3 -0.58 0.18 0.24 -0.04 1.80 1.59 2cufA12 ARG 73 HG2 -1.66 0.02 -0.02 -0.04 1.67 -0.03 2cufA12 ARG 73 HG3 -0.51 -0.01 -0.34 -0.04 1.67 0.77 2cufA12 ARG 73 HD2 -0.43 -0.06 0.06 -0.04 3.22 2.76 2cufA12 ARG 73 HD3 -0.63 -0.00 -0.00 -0.04 3.22 2.54 2cufA12 ARG 74 H -0.07 0.62 0.01 -0.55 8.46 8.47 2cufA12 ARG 74 HA 0.07 0.03 0.41 -0.75 4.34 4.10 2cufA12 ARG 74 HB2 -0.07 0.07 0.15 -0.04 1.90 2.01 2cufA12 ARG 74 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.70 2cufA12 ARG 74 HG2 0.03 -0.04 0.07 -0.04 1.67 1.68 2cufA12 ARG 74 HG3 -0.06 0.24 0.01 -0.04 1.67 1.82 2cufA12 ARG 74 HD2 -0.73 -0.05 -0.04 -0.04 3.22 2.35 2cufA12 ARG 74 HD3 -1.14 0.04 -0.16 -0.04 3.22 1.92 2cufA12 LYS 75 H -0.08 0.59 -0.17 -0.55 8.42 8.21 2cufA12 LYS 75 HA -0.02 0.02 0.47 -0.75 4.32 4.03 2cufA12 LYS 75 HB2 -0.03 -0.05 0.07 -0.04 1.87 1.82 2cufA12 LYS 75 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 2cufA12 LYS 75 HG2 -0.10 0.12 0.25 -0.04 1.46 1.68 2cufA12 LYS 75 HG3 -0.08 0.04 -0.17 -0.04 1.46 1.21 2cufA12 LYS 75 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 2cufA12 LYS 75 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 2cufA12 LYS 75 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.83 2cufA12 LYS 75 HE3 -0.04 0.05 -0.05 -0.04 2.99 2.90 2cufA12 GLU 76 H -0.12 0.38 -0.35 -0.55 8.60 7.96 2cufA12 GLU 76 HA -0.08 0.02 0.50 -0.75 4.29 3.97 2cufA12 GLU 76 HB2 -0.20 0.12 0.31 -0.04 2.09 2.28 2cufA12 GLU 76 HB3 -0.14 -0.07 0.02 -0.04 1.99 1.76 2cufA12 GLU 76 HG2 -0.14 0.10 0.10 -0.04 2.34 2.36 2cufA12 GLU 76 HG3 -0.18 -0.08 0.01 -0.04 2.34 2.05 2cufA12 ILE 77 H -0.09 0.61 -0.11 -0.55 8.25 8.11 2cufA12 ILE 77 HA -0.06 0.07 0.59 -0.75 4.18 4.02 2cufA12 ILE 77 HB -0.02 -0.04 0.04 -0.04 1.89 1.82 2cufA12 ILE 77 HG12 -0.02 0.17 0.33 -0.04 1.49 1.92 2cufA12 ILE 77 HG13 0.02 0.04 0.01 -0.04 1.21 1.23 2cufA12 ILE 77 HG23 -0.14 0.05 0.02 -0.04 0.93 0.82 2cufA12 ILE 77 HD13 0.13 -0.03 -0.03 -0.04 0.88 0.91 2cufA12 LYS 78 H -0.02 0.58 -0.04 -0.55 8.42 8.39 2cufA12 LYS 78 HA 0.01 0.05 0.45 -0.75 4.32 4.08 2cufA12 LYS 78 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 2cufA12 LYS 78 HB3 0.02 0.16 0.16 -0.04 1.79 2.09 2cufA12 LYS 78 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 2cufA12 LYS 78 HG3 -0.01 0.11 0.18 -0.04 1.46 1.70 2cufA12 LYS 78 HD2 0.00 0.03 -0.74 -0.04 1.69 0.95 2cufA12 LYS 78 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 2cufA12 LYS 78 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2cufA12 LYS 78 HE3 -0.00 0.05 0.00 -0.04 2.99 3.00 2cufA12 ARG 79 H -0.02 0.45 -0.26 -0.55 8.46 8.07 2cufA12 ARG 79 HA -0.01 0.06 0.47 -0.75 4.34 4.10 2cufA12 ARG 79 HB2 -0.02 0.00 0.13 -0.04 1.90 1.97 2cufA12 ARG 79 HB3 -0.03 0.07 0.16 -0.04 1.80 1.96 2cufA12 ARG 79 HG2 -0.02 -0.00 -0.24 -0.04 1.67 1.36 2cufA12 ARG 79 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 2cufA12 ARG 79 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 2cufA12 ARG 79 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2cufA12 ARG 80 H -0.03 0.36 -0.25 -0.55 8.46 7.98 2cufA12 ARG 80 HA -0.02 0.05 0.48 -0.75 4.34 4.10 2cufA12 ARG 80 HB2 -0.03 -0.06 0.08 -0.04 1.90 1.84 2cufA12 ARG 80 HB3 -0.04 0.02 0.16 -0.04 1.80 1.90 2cufA12 ARG 80 HG2 -0.06 -0.04 0.13 -0.04 1.67 1.66 2cufA12 ARG 80 HG3 -0.04 -0.07 0.28 -0.04 1.67 1.81 2cufA12 ARG 80 HD2 -0.02 0.13 -0.07 -0.04 3.22 3.21 2cufA12 ARG 80 HD3 -0.03 -0.08 -0.15 -0.04 3.22 2.92 2cufA12 ALA 81 H -0.02 0.42 -0.37 -0.55 8.40 7.90 2cufA12 ALA 81 HA -0.01 0.02 0.42 -0.75 4.34 4.02 2cufA12 ALA 81 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2cufA12 ASN 82 H -0.01 0.23 -1.09 -0.55 8.53 7.12 2cufA12 ASN 82 HA -0.00 0.15 0.82 -0.75 4.76 4.97 2cufA12 ASN 82 HB2 -0.00 0.14 0.06 -0.04 2.88 3.04 2cufA12 ASN 82 HB3 -0.00 0.05 0.08 -0.04 2.79 2.87 2cufA12 ASN 82 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 2cufA12 ASN 82 HD22 0.00 -0.05 0.05 -0.04 7.74 7.70 2cufA12 ILE 83 H -0.01 0.44 -0.29 -0.55 8.25 7.84 2cufA12 ILE 83 HA -0.01 0.05 0.47 -0.75 4.18 3.94 2cufA12 ILE 83 HB -0.01 0.04 0.22 -0.04 1.89 2.11 2cufA12 ILE 83 HG12 -0.01 -0.07 0.08 -0.04 1.49 1.44 2cufA12 ILE 83 HG13 -0.01 0.05 0.20 -0.04 1.21 1.41 2cufA12 ILE 83 HG23 -0.01 -0.03 0.13 -0.04 0.93 0.97 2cufA12 ILE 83 HD13 -0.02 -0.07 0.15 -0.04 0.88 0.91 2cufA12 ALA 84 H -0.00 0.67 -0.65 -0.55 8.40 7.87 2cufA12 ALA 84 HA -0.00 0.19 0.87 -0.75 4.34 4.65 2cufA12 ALA 84 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 2cufA12 ALA 85 H -0.00 0.33 0.04 -0.55 8.40 8.22 2cufA12 ALA 85 HA -0.00 0.07 0.71 -0.75 4.34 4.36 2cufA12 ALA 85 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2cufA12 ILE 86 H -0.00 0.21 0.17 -0.55 8.25 8.08 2cufA12 ILE 86 HA -0.00 0.21 0.88 -0.75 4.18 4.52 2cufA12 ILE 86 HB -0.00 0.00 0.18 -0.04 1.89 2.03 2cufA12 ILE 86 HG12 -0.00 0.13 0.00 -0.04 1.49 1.58 2cufA12 ILE 86 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 2cufA12 ILE 86 HG23 -0.00 -0.01 0.08 -0.04 0.93 0.96 2cufA12 ILE 86 HD13 -0.00 -0.00 -0.34 -0.04 0.88 0.49 2cufA12 LEU 87 H -0.00 0.07 -0.29 -0.55 8.37 7.60 2cufA12 LEU 87 HA -0.00 0.23 0.95 -0.75 4.35 4.77 2cufA12 LEU 87 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 2cufA12 LEU 87 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 2cufA12 LEU 87 HG -0.00 0.07 0.01 -0.04 1.64 1.68 2cufA12 LEU 87 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 2cufA12 LEU 87 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2cufA12 GLU 88 H -0.00 0.04 0.06 -0.55 8.60 8.15 2cufA12 GLU 88 HA -0.00 0.24 0.81 -0.75 4.29 4.59 2cufA12 GLU 88 HB2 -0.00 -0.04 0.08 -0.04 2.09 2.09 2cufA12 GLU 88 HB3 -0.00 0.03 -0.13 -0.04 1.99 1.84 2cufA12 GLU 88 HG2 -0.00 -0.06 -0.08 -0.04 2.34 2.16 2cufA12 GLU 88 HG3 -0.00 0.03 -0.47 -0.04 2.34 1.86 2cufA12 SER 89 H -0.00 0.15 0.06 -0.55 8.46 8.12 2cufA12 SER 89 HA -0.00 0.14 0.60 -0.75 4.49 4.47 2cufA12 SER 89 HB2 -0.00 0.01 0.04 -0.04 3.95 3.97 2cufA12 SER 89 HB3 -0.00 -0.02 0.20 -0.04 3.93 4.07 2cufA12 SER 90 H -0.00 0.41 -0.02 -0.55 8.46 8.30 2cufA12 SER 90 HA -0.00 0.07 0.70 -0.75 4.49 4.51 2cufA12 SER 90 HB2 -0.00 -0.03 -0.33 -0.04 3.95 3.54 2cufA12 SER 90 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2cufA12 GLY 91 H -0.00 0.11 0.05 -0.55 8.43 8.03 2cufA12 GLY 91 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 2cufA12 GLY 91 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 2cufA12 PRO 92 HA -0.00 0.01 0.43 -0.51 4.44 4.36 2cufA12 PRO 92 HB2 -0.00 -0.04 0.16 -0.04 2.28 2.36 2cufA12 PRO 92 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 2cufA12 PRO 92 HG2 -0.00 -0.06 0.36 -0.04 2.03 2.29 2cufA12 PRO 92 HG3 -0.01 0.19 0.25 -0.04 2.03 2.42 2cufA12 PRO 92 HD2 -0.01 0.26 0.35 -0.04 3.68 4.24 2cufA12 PRO 92 HD3 -0.01 0.03 0.25 -0.04 3.65 3.88 2cufA12 SER 93 H -0.00 0.28 0.19 -0.55 8.46 8.38 2cufA12 SER 93 HA -0.00 0.21 0.82 -0.75 4.49 4.76 2cufA12 SER 93 HB2 -0.00 0.04 0.12 -0.04 3.95 4.07 2cufA12 SER 93 HB3 -0.00 -0.08 -0.04 -0.04 3.93 3.77 2cufA12 SER 94 H -0.00 0.31 0.03 -0.55 8.46 8.25 2cufA12 SER 94 HA -0.00 0.06 0.29 -0.75 4.49 4.09 2cufA12 SER 94 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 2cufA12 SER 94 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.87 2cufA12 GLY 95 H -0.00 0.06 -0.25 -0.55 8.43 7.69 2cufA12 GLY 95 HA2 -0.00 0.04 0.09 -0.51 4.01 3.63 2cufA12 GLY 95 HA3 -0.00 0.01 0.07 -0.51 4.01 3.59