============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 4.086 -8.044 1.840 -99.200 -91.000 TYR 8 0.840 3.149 7.935 -4.593 -99.200 -91.000 TYR 16 0.840 2.708 -3.582 -1.788 -99.200 -91.000 TYR 29 0.840 -12.140 -1.204 -0.223 -99.200 -91.000 PHE 42 1.000 -0.271 -7.278 -0.205 -99.200 -91.000 TYR 45 0.840 -6.268 -9.254 7.222 -99.200 -91.000 TYR 50 0.840 -5.689 -3.508 7.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA14 ALA 1 H 0.01 0.00 0.07 -0.55 8.40 7.94 1afpA14 ALA 1 HA 0.09 0.04 0.15 -0.75 4.34 3.87 1afpA14 ALA 1 HB3 0.11 -0.01 0.09 -0.04 1.41 1.55 1afpA14 THR 2 H -0.04 0.12 0.13 -0.55 8.28 7.94 1afpA14 THR 2 HA -0.28 0.28 0.64 -0.75 4.39 4.28 1afpA14 THR 2 HB -0.09 0.09 0.02 -0.04 4.32 4.30 1afpA14 THR 2 HG23 -0.24 -0.02 -0.28 -0.04 1.22 0.64 1afpA14 TYR 3 H -0.09 0.11 0.23 -0.55 8.29 7.98 1afpA14 TYR 3 HA 0.06 0.28 0.84 -0.75 4.56 4.99 1afpA14 TYR 3 HB2 0.08 -0.20 0.03 -0.04 3.06 2.93 1afpA14 TYR 3 HB3 0.16 0.05 0.09 -0.04 2.98 3.23 1afpA14 TYR 3 HD2 0.08 0.06 -0.41 -0.04 7.15 6.84 1afpA14 TYR 3 HE2 -0.19 0.00 0.00 -0.04 6.85 6.62 1afpA14 ASN 4 H 0.22 0.30 0.22 -0.55 8.53 8.72 1afpA14 ASN 4 HA 0.08 0.35 0.91 -0.75 4.76 5.35 1afpA14 ASN 4 HB2 0.07 -0.05 0.01 -0.04 2.88 2.86 1afpA14 ASN 4 HB3 0.06 0.05 0.11 -0.04 2.79 2.96 1afpA14 ASN 4 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.91 1afpA14 ASN 4 HD22 0.03 0.03 0.06 -0.04 7.74 7.82 1afpA14 GLY 5 H 0.07 0.43 0.25 -0.55 8.43 8.63 1afpA14 GLY 5 HA2 0.08 0.01 0.46 -0.51 4.01 4.04 1afpA14 GLY 5 HA3 0.13 0.21 0.66 -0.51 4.01 4.49 1afpA14 LYS 6 H 0.05 0.66 0.35 -0.55 8.42 8.93 1afpA14 LYS 6 HA 0.04 0.35 0.77 -0.75 4.32 4.72 1afpA14 LYS 6 HB2 0.05 -0.15 -0.05 -0.04 1.87 1.68 1afpA14 LYS 6 HB3 0.09 0.06 -0.05 -0.04 1.79 1.85 1afpA14 LYS 6 HG2 0.06 0.24 -0.18 -0.04 1.46 1.53 1afpA14 LYS 6 HG3 0.05 -0.24 -0.60 -0.04 1.46 0.63 1afpA14 LYS 6 HD2 0.09 -0.08 -0.05 -0.04 1.69 1.60 1afpA14 LYS 6 HD3 0.09 0.04 0.03 -0.04 1.68 1.79 1afpA14 LYS 6 HE2 0.05 0.05 -0.04 -0.04 2.99 3.01 1afpA14 LYS 6 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 1afpA14 CYS 7 H 0.04 0.66 0.15 -0.55 8.50 8.80 1afpA14 CYS 7 HA -0.20 -0.02 0.90 -0.75 4.58 4.51 1afpA14 CYS 7 HB2 0.02 0.00 0.13 -0.04 2.97 3.08 1afpA14 CYS 7 HB3 -0.00 -0.03 0.18 -0.04 2.97 3.08 1afpA14 TYR 8 H 0.00 0.22 0.17 -0.55 8.29 8.14 1afpA14 TYR 8 HA 0.03 0.12 0.88 -0.75 4.56 4.83 1afpA14 TYR 8 HB2 0.03 -0.03 -0.06 -0.04 3.06 2.96 1afpA14 TYR 8 HB3 0.03 -0.09 0.03 -0.04 2.98 2.91 1afpA14 TYR 8 HD2 0.03 0.06 -0.22 -0.04 7.15 6.98 1afpA14 TYR 8 HE2 0.03 0.05 -0.09 -0.04 6.85 6.79 1afpA14 LYS 9 H 0.12 0.05 0.07 -0.55 8.42 8.11 1afpA14 LYS 9 HA 0.07 0.28 0.53 -0.75 4.32 4.45 1afpA14 LYS 9 HB2 0.04 -0.16 0.12 -0.04 1.87 1.84 1afpA14 LYS 9 HB3 0.03 0.03 0.07 -0.04 1.79 1.89 1afpA14 LYS 9 HG2 0.03 0.18 -0.05 -0.04 1.46 1.58 1afpA14 LYS 9 HG3 0.04 -0.17 -0.74 -0.04 1.46 0.55 1afpA14 LYS 9 HD2 0.02 0.16 -0.02 -0.04 1.69 1.81 1afpA14 LYS 9 HD3 0.02 -0.13 0.00 -0.04 1.68 1.53 1afpA14 LYS 9 HE2 0.02 0.15 0.02 -0.04 2.99 3.13 1afpA14 LYS 9 HE3 0.01 0.06 0.08 -0.04 2.99 3.11 1afpA14 LYS 10 H 0.04 0.08 0.10 -0.55 8.42 8.09 1afpA14 LYS 10 HA 0.04 0.14 0.34 -0.75 4.32 4.08 1afpA14 LYS 10 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 1afpA14 LYS 10 HB3 0.04 -0.12 0.13 -0.04 1.79 1.79 1afpA14 LYS 10 HG2 0.03 0.07 -0.07 -0.04 1.46 1.46 1afpA14 LYS 10 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1afpA14 LYS 10 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.59 1afpA14 LYS 10 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 1afpA14 LYS 10 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1afpA14 LYS 10 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1afpA14 ASP 11 H 0.11 -0.01 -0.16 -0.55 8.40 7.80 1afpA14 ASP 11 HA 0.08 0.10 0.25 -0.75 4.63 4.31 1afpA14 ASP 11 HB2 0.24 -0.13 -0.15 -0.04 2.71 2.63 1afpA14 ASP 11 HB3 0.13 0.05 -0.04 -0.04 2.70 2.80 1afpA14 ASN 12 H 0.11 -0.16 -1.28 -0.55 8.53 6.65 1afpA14 ASN 12 HA 0.07 0.28 0.50 -0.75 4.76 4.86 1afpA14 ASN 12 HB2 0.05 0.12 0.17 -0.04 2.88 3.18 1afpA14 ASN 12 HB3 0.05 0.06 -0.11 -0.04 2.79 2.75 1afpA14 ASN 12 HD21 0.06 0.26 0.20 -0.04 7.03 7.50 1afpA14 ASN 12 HD22 0.05 -0.01 0.18 -0.04 7.74 7.92 1afpA14 ILE 13 H 0.05 -0.09 -0.10 -0.55 8.25 7.56 1afpA14 ILE 13 HA 0.05 0.10 0.82 -0.75 4.18 4.40 1afpA14 ILE 13 HB 0.03 -0.19 -0.18 -0.04 1.89 1.50 1afpA14 ILE 13 HG12 0.04 0.06 -0.17 -0.04 1.49 1.37 1afpA14 ILE 13 HG13 0.06 -0.14 -0.41 -0.04 1.21 0.68 1afpA14 ILE 13 HG23 0.05 0.08 -0.13 -0.04 0.93 0.89 1afpA14 ILE 13 HD13 -0.22 -0.04 -0.32 -0.04 0.88 0.26 1afpA14 CYS 14 H 0.08 0.14 -0.13 -0.55 8.50 8.04 1afpA14 CYS 14 HA 0.01 0.21 0.95 -0.75 4.58 4.99 1afpA14 CYS 14 HB2 0.04 0.06 -0.24 -0.04 2.97 2.80 1afpA14 CYS 14 HB3 0.09 0.18 0.06 -0.04 2.97 3.26 1afpA14 LYS 15 H -0.05 0.87 0.35 -0.55 8.42 9.03 1afpA14 LYS 15 HA 0.10 -0.08 0.91 -0.75 4.32 4.50 1afpA14 LYS 15 HB2 -0.14 0.05 0.08 -0.04 1.87 1.81 1afpA14 LYS 15 HB3 -0.06 0.02 0.04 -0.04 1.79 1.74 1afpA14 LYS 15 HG2 -0.12 0.02 -0.09 -0.04 1.46 1.23 1afpA14 LYS 15 HG3 -0.27 -0.10 -0.19 -0.04 1.46 0.86 1afpA14 LYS 15 HD2 -0.63 -0.04 -0.12 -0.04 1.69 0.86 1afpA14 LYS 15 HD3 -1.18 -0.01 -0.16 -0.04 1.68 0.30 1afpA14 LYS 15 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 1afpA14 LYS 15 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.86 1afpA14 TYR 16 H -0.13 0.11 0.25 -0.55 8.29 7.97 1afpA14 TYR 16 HA -0.00 0.14 0.55 -0.75 4.56 4.49 1afpA14 TYR 16 HB2 0.07 0.07 -0.17 -0.04 3.06 2.98 1afpA14 TYR 16 HB3 0.08 0.10 -0.54 -0.04 2.98 2.58 1afpA14 TYR 16 HD2 0.09 -0.04 -0.50 -0.04 7.15 6.66 1afpA14 TYR 16 HE2 -0.21 0.07 -0.27 -0.04 6.85 6.41 1afpA14 LYS 17 H 0.04 0.30 0.14 -0.55 8.42 8.34 1afpA14 LYS 17 HA -0.18 0.14 0.78 -0.75 4.32 4.30 1afpA14 LYS 17 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.91 1afpA14 LYS 17 HB3 -0.08 0.08 0.16 -0.04 1.79 1.92 1afpA14 LYS 17 HG2 -0.10 0.01 0.03 -0.04 1.46 1.37 1afpA14 LYS 17 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 1afpA14 LYS 17 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.56 1afpA14 LYS 17 HD3 -0.11 0.08 -0.09 -0.04 1.68 1.52 1afpA14 LYS 17 HE2 -0.08 0.06 0.04 -0.04 2.99 2.96 1afpA14 LYS 17 HE3 -0.06 -0.03 0.00 -0.04 2.99 2.87 1afpA14 ALA 18 H -0.34 0.25 -0.03 -0.55 8.40 7.73 1afpA14 ALA 18 HA -0.51 0.09 0.25 -0.75 4.34 3.41 1afpA14 ALA 18 HB3 -0.26 -0.00 0.09 -0.04 1.41 1.20 1afpA14 GLN 19 H -0.63 0.13 0.18 -0.55 8.47 7.61 1afpA14 GLN 19 HA -0.25 0.19 0.44 -0.75 4.36 4.00 1afpA14 GLN 19 HB2 -0.08 0.07 0.11 -0.04 2.15 2.21 1afpA14 GLN 19 HB3 -0.25 0.02 0.16 -0.04 2.02 1.92 1afpA14 GLN 19 HG2 -0.08 -0.22 0.09 -0.04 2.40 2.15 1afpA14 GLN 19 HG3 -0.05 0.09 -0.32 -0.04 2.39 2.06 1afpA14 GLN 19 HE21 0.03 -0.06 0.01 -0.04 6.97 6.92 1afpA14 GLN 19 HE22 0.07 0.03 0.01 -0.04 7.69 7.76 1afpA14 SER 20 H -0.14 -0.10 -0.14 -0.55 8.46 7.53 1afpA14 SER 20 HA -0.07 0.31 0.85 -0.75 4.49 4.84 1afpA14 SER 20 HB2 -0.05 0.07 0.07 -0.04 3.95 3.99 1afpA14 SER 20 HB3 -0.04 0.08 0.04 -0.04 3.93 3.97 1afpA14 GLY 21 H -0.16 -0.07 -0.58 -0.55 8.43 7.07 1afpA14 GLY 21 HA2 -0.15 -0.01 0.19 -0.51 4.01 3.54 1afpA14 GLY 21 HA3 -0.09 0.17 0.42 -0.51 4.01 3.99 1afpA14 LYS 22 H -0.11 -0.19 -0.32 -0.55 8.42 7.25 1afpA14 LYS 22 HA -0.07 0.19 0.50 -0.75 4.32 4.19 1afpA14 LYS 22 HB2 -0.06 -0.02 -0.00 -0.04 1.87 1.75 1afpA14 LYS 22 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.64 1afpA14 LYS 22 HG2 -0.04 0.07 0.07 -0.04 1.46 1.51 1afpA14 LYS 22 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 1afpA14 LYS 22 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1afpA14 LYS 22 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.57 1afpA14 LYS 22 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1afpA14 LYS 22 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1afpA14 THR 23 H -0.17 -0.23 -0.02 -0.55 8.28 7.32 1afpA14 THR 23 HA -0.13 0.19 0.44 -0.75 4.39 4.14 1afpA14 THR 23 HB -0.20 -0.14 0.13 -0.04 4.32 4.07 1afpA14 THR 23 HG23 -0.74 -0.01 -0.14 -0.04 1.22 0.28 1afpA14 ALA 24 H -0.36 0.18 0.03 -0.55 8.40 7.70 1afpA14 ALA 24 HA -0.43 0.01 0.48 -0.75 4.34 3.64 1afpA14 ALA 24 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 1afpA14 ILE 25 H -0.26 -0.11 0.25 -0.55 8.25 7.58 1afpA14 ILE 25 HA 0.08 0.08 0.31 -0.75 4.18 3.90 1afpA14 ILE 25 HB -0.00 0.22 0.02 -0.04 1.89 2.09 1afpA14 ILE 25 HG12 -0.05 -0.09 -0.03 -0.04 1.49 1.28 1afpA14 ILE 25 HG13 -0.05 0.04 -0.37 -0.04 1.21 0.79 1afpA14 ILE 25 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 1afpA14 ILE 25 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 1afpA14 CYS 26 H 0.17 -0.06 0.05 -0.55 8.50 8.11 1afpA14 CYS 26 HA 0.16 0.09 0.61 -0.75 4.58 4.69 1afpA14 CYS 26 HB2 0.47 0.06 -0.11 -0.04 2.97 3.35 1afpA14 CYS 26 HB3 0.39 -0.04 -0.03 -0.04 2.97 3.25 1afpA14 LYS 27 H 0.09 0.12 0.12 -0.55 8.42 8.19 1afpA14 LYS 27 HA 0.06 0.06 0.54 -0.75 4.32 4.23 1afpA14 LYS 27 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 1afpA14 LYS 27 HB3 0.06 0.14 0.14 -0.04 1.79 2.09 1afpA14 LYS 27 HG2 0.05 -0.03 0.12 -0.04 1.46 1.56 1afpA14 LYS 27 HG3 0.05 -0.04 0.12 -0.04 1.46 1.54 1afpA14 LYS 27 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1afpA14 LYS 27 HD3 0.04 0.06 0.06 -0.04 1.68 1.80 1afpA14 LYS 27 HE2 0.04 0.07 0.04 -0.04 2.99 3.09 1afpA14 LYS 27 HE3 0.04 -0.04 0.03 -0.04 2.99 2.97 1afpA14 CYS 28 H 0.07 0.60 0.34 -0.55 8.50 8.96 1afpA14 CYS 28 HA 0.07 0.25 0.78 -0.75 4.58 4.92 1afpA14 CYS 28 HB2 0.05 -0.03 -0.16 -0.04 2.97 2.79 1afpA14 CYS 28 HB3 0.04 0.08 -0.16 -0.04 2.97 2.89 1afpA14 TYR 29 H 0.12 0.34 0.21 -0.55 8.29 8.41 1afpA14 TYR 29 HA -0.02 0.09 0.94 -0.75 4.56 4.81 1afpA14 TYR 29 HB2 -0.02 0.06 -0.03 -0.04 3.06 3.02 1afpA14 TYR 29 HB3 -0.06 0.05 0.15 -0.04 2.98 3.08 1afpA14 TYR 29 HD2 -0.05 0.02 0.00 -0.04 7.15 7.08 1afpA14 TYR 29 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 1afpA14 VAL 30 H -0.28 0.08 0.04 -0.55 8.24 7.53 1afpA14 VAL 30 HA -0.27 -0.06 0.37 -0.75 4.13 3.41 1afpA14 VAL 30 HB -0.29 -0.05 0.07 -0.04 2.12 1.81 1afpA14 VAL 30 HG13 -0.78 0.04 -0.36 -0.04 0.97 -0.17 1afpA14 VAL 30 HG23 -0.19 0.00 0.01 -0.04 0.95 0.73 1afpA14 LYS 31 H -0.11 0.06 0.09 -0.55 8.42 7.90 1afpA14 LYS 31 HA -0.05 -0.04 0.36 -0.75 4.32 3.84 1afpA14 LYS 31 HB2 -0.07 -0.09 -0.03 -0.04 1.87 1.64 1afpA14 LYS 31 HB3 -0.05 0.09 0.06 -0.04 1.79 1.84 1afpA14 LYS 31 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 1afpA14 LYS 31 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1afpA14 LYS 31 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.58 1afpA14 LYS 31 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 1afpA14 LYS 31 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1afpA14 LYS 31 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 1afpA14 LYS 32 H -0.03 -0.07 -0.12 -0.55 8.42 7.65 1afpA14 LYS 32 HA 0.00 0.08 0.13 -0.75 4.32 3.78 1afpA14 LYS 32 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1afpA14 LYS 32 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.70 1afpA14 LYS 32 HG2 0.02 0.33 -0.22 -0.04 1.46 1.56 1afpA14 LYS 32 HG3 0.03 -0.07 0.17 -0.04 1.46 1.54 1afpA14 LYS 32 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.55 1afpA14 LYS 32 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 1afpA14 LYS 32 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1afpA14 LYS 32 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1afpA14 CYS 33 H 0.03 0.08 0.11 -0.55 8.50 8.18 1afpA14 CYS 33 HA 0.03 0.20 0.33 -0.75 4.58 4.38 1afpA14 CYS 33 HB2 0.06 0.09 0.01 -0.04 2.97 3.10 1afpA14 CYS 33 HB3 0.08 -0.20 -0.74 -0.04 2.97 2.07 1afpA14 PRO 34 HA 0.02 0.12 0.50 -0.51 4.44 4.57 1afpA14 PRO 34 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.25 1afpA14 PRO 34 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1afpA14 PRO 34 HG2 0.03 -0.00 0.12 -0.04 2.03 2.14 1afpA14 PRO 34 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1afpA14 PRO 34 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 1afpA14 PRO 34 HD3 0.02 0.30 0.20 -0.04 3.65 4.13 1afpA14 ARG 35 H 0.05 0.25 -0.04 -0.55 8.46 8.17 1afpA14 ARG 35 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1afpA14 ARG 35 HB2 0.02 0.02 0.05 -0.04 1.90 1.94 1afpA14 ARG 35 HB3 0.02 0.18 0.05 -0.04 1.80 2.01 1afpA14 ARG 35 HG2 0.02 0.03 -0.20 -0.04 1.67 1.49 1afpA14 ARG 35 HG3 0.04 -0.09 0.00 -0.04 1.67 1.58 1afpA14 ARG 35 HD2 0.03 0.17 -0.11 -0.04 3.22 3.27 1afpA14 ARG 35 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 1afpA14 ASP 36 H 0.03 0.05 0.18 -0.55 8.40 8.11 1afpA14 ASP 36 HA 0.28 0.03 0.57 -0.75 4.63 4.76 1afpA14 ASP 36 HB2 -0.23 -0.10 0.19 -0.04 2.71 2.52 1afpA14 ASP 36 HB3 -0.06 0.02 0.18 -0.04 2.70 2.80 1afpA14 GLY 37 H 0.40 0.24 0.20 -0.55 8.43 8.72 1afpA14 GLY 37 HA2 0.17 -0.05 0.37 -0.51 4.01 3.99 1afpA14 GLY 37 HA3 0.10 0.16 0.75 -0.51 4.01 4.51 1afpA14 ALA 38 H 0.10 0.62 -0.12 -0.55 8.40 8.46 1afpA14 ALA 38 HA 0.05 -0.05 0.43 -0.75 4.34 4.02 1afpA14 ALA 38 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1afpA14 LYS 39 H 0.04 0.00 0.30 -0.55 8.42 8.20 1afpA14 LYS 39 HA 0.04 0.33 0.81 -0.75 4.32 4.74 1afpA14 LYS 39 HB2 0.04 -0.01 0.25 -0.04 1.87 2.10 1afpA14 LYS 39 HB3 0.03 -0.08 0.16 -0.04 1.79 1.87 1afpA14 LYS 39 HG2 0.04 0.04 0.35 -0.04 1.46 1.85 1afpA14 LYS 39 HG3 0.03 -0.07 0.15 -0.04 1.46 1.54 1afpA14 LYS 39 HD2 0.03 -0.03 -0.17 -0.04 1.69 1.47 1afpA14 LYS 39 HD3 0.03 0.07 -0.02 -0.04 1.68 1.71 1afpA14 LYS 39 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1afpA14 LYS 39 HE3 0.02 -0.00 0.04 -0.04 2.99 3.00 1afpA14 CYS 40 H 0.04 0.20 0.09 -0.55 8.50 8.28 1afpA14 CYS 40 HA 0.03 0.18 0.60 -0.75 4.58 4.64 1afpA14 CYS 40 HB2 0.02 0.02 0.03 -0.04 2.97 3.00 1afpA14 CYS 40 HB3 0.03 0.25 -0.02 -0.04 2.97 3.19 1afpA14 GLU 41 H 0.02 0.72 0.19 -0.55 8.60 8.98 1afpA14 GLU 41 HA 0.02 0.01 0.31 -0.75 4.29 3.87 1afpA14 GLU 41 HB2 -0.06 -0.09 0.00 -0.04 2.09 1.91 1afpA14 GLU 41 HB3 0.00 0.15 0.10 -0.04 1.99 2.20 1afpA14 GLU 41 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1afpA14 GLU 41 HG3 -0.11 -0.07 -0.09 -0.04 2.34 2.03 1afpA14 PHE 42 H 0.02 0.09 -0.07 -0.55 8.34 7.84 1afpA14 PHE 42 HA -0.23 0.09 0.92 -0.75 4.62 4.65 1afpA14 PHE 42 HB2 -0.97 0.08 -0.13 -0.04 3.15 2.09 1afpA14 PHE 42 HB3 -0.32 -0.06 0.11 -0.04 3.06 2.75 1afpA14 PHE 42 HD2 -0.65 0.00 -0.18 -0.04 7.28 6.42 1afpA14 PHE 42 HE2 0.03 0.04 -0.09 -0.04 7.38 7.32 1afpA14 PHE 42 HZ 0.08 0.06 -0.02 -0.04 7.32 7.40 1afpA14 ASP 43 H -0.35 0.02 0.21 -0.55 8.40 7.73 1afpA14 ASP 43 HA -0.31 0.13 0.51 -0.75 4.63 4.21 1afpA14 ASP 43 HB2 -0.25 0.02 0.19 -0.04 2.71 2.63 1afpA14 ASP 43 HB3 0.15 -0.22 0.05 -0.04 2.70 2.64 1afpA14 SER 44 H -0.11 0.13 0.13 -0.55 8.46 8.06 1afpA14 SER 44 HA -0.05 0.26 0.74 -0.75 4.49 4.69 1afpA14 SER 44 HB2 0.09 0.05 0.05 -0.04 3.95 4.10 1afpA14 SER 44 HB3 -0.06 0.20 -0.08 -0.04 3.93 3.95 1afpA14 TYR 45 H 0.22 -0.05 0.03 -0.55 8.29 7.94 1afpA14 TYR 45 HA -0.05 0.15 0.38 -0.75 4.56 4.29 1afpA14 TYR 45 HB2 -0.06 0.09 0.10 -0.04 3.06 3.15 1afpA14 TYR 45 HB3 -0.10 -0.07 0.12 -0.04 2.98 2.90 1afpA14 TYR 45 HD2 -0.10 -0.14 -0.08 -0.04 7.15 6.79 1afpA14 TYR 45 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 1afpA14 LYS 46 H -0.04 -0.16 -0.77 -0.55 8.42 6.89 1afpA14 LYS 46 HA -0.33 0.25 0.63 -0.75 4.32 4.12 1afpA14 LYS 46 HB2 -0.81 -0.22 -0.04 -0.04 1.87 0.76 1afpA14 LYS 46 HB3 -0.38 0.08 -0.09 -0.04 1.79 1.35 1afpA14 LYS 46 HG2 -0.68 0.33 0.01 -0.04 1.46 1.09 1afpA14 LYS 46 HG3 -2.72 -0.12 -0.39 -0.04 1.46 -1.82 1afpA14 LYS 46 HD2 -0.34 -0.05 -0.08 -0.04 1.69 1.18 1afpA14 LYS 46 HD3 -0.28 0.03 -0.05 -0.04 1.68 1.34 1afpA14 LYS 46 HE2 -0.28 0.02 -0.04 -0.04 2.99 2.65 1afpA14 LYS 46 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1afpA14 GLY 47 H -0.14 -0.19 0.03 -0.55 8.43 7.59 1afpA14 GLY 47 HA2 -0.60 0.20 0.37 -0.51 4.01 3.46 1afpA14 GLY 47 HA3 -0.17 0.28 0.89 -0.51 4.01 4.50 1afpA14 LYS 48 H -0.03 -0.14 0.16 -0.55 8.42 7.87 1afpA14 LYS 48 HA -0.06 0.29 0.75 -0.75 4.32 4.54 1afpA14 LYS 48 HB2 0.18 -0.14 0.03 -0.04 1.87 1.90 1afpA14 LYS 48 HB3 0.05 0.09 -0.03 -0.04 1.79 1.86 1afpA14 LYS 48 HG2 0.05 0.02 -0.05 -0.04 1.46 1.44 1afpA14 LYS 48 HG3 -0.08 0.11 -0.05 -0.04 1.46 1.40 1afpA14 LYS 48 HD2 -0.09 0.10 -0.19 -0.04 1.69 1.47 1afpA14 LYS 48 HD3 -0.08 -0.22 -0.34 -0.04 1.68 1.00 1afpA14 LYS 48 HE2 -0.11 -0.10 -0.08 -0.04 2.99 2.65 1afpA14 LYS 48 HE3 0.08 0.02 -0.06 -0.04 2.99 2.99 1afpA14 CYS 49 H -0.23 -0.17 0.02 -0.55 8.50 7.58 1afpA14 CYS 49 HA -0.17 -0.17 0.49 -0.75 4.58 3.98 1afpA14 CYS 49 HB2 0.01 -0.02 -0.33 -0.04 2.97 2.59 1afpA14 CYS 49 HB3 0.04 0.25 0.18 -0.04 2.97 3.40 1afpA14 TYR 50 H 0.26 -0.12 0.18 -0.55 8.29 8.07 1afpA14 TYR 50 HA -0.02 0.11 0.41 -0.75 4.56 4.31 1afpA14 TYR 50 HB2 -0.09 -0.00 0.18 -0.04 3.06 3.12 1afpA14 TYR 50 HB3 -0.05 0.04 -0.01 -0.04 2.98 2.92 1afpA14 TYR 50 HD2 -0.06 -0.08 -0.02 -0.04 7.15 6.95 1afpA14 TYR 50 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.84 1afpA14 CYS 51 H -0.02 0.28 0.16 -0.55 8.50 8.36 1afpA14 CYS 51 HA 0.03 0.05 0.14 -0.75 4.58 4.05 1afpA14 CYS 51 HB2 0.01 0.00 -0.01 -0.04 2.97 2.93 1afpA14 CYS 51 HB3 0.01 -0.04 -0.02 -0.04 2.97 2.88