============================================================================= 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 4.752 -8.065 1.866 -99.200 -91.000 TYR 8 0.840 3.233 7.764 -4.860 -99.200 -91.000 TYR 16 0.840 2.663 -3.266 -1.270 -99.200 -91.000 TYR 29 0.840 -11.836 -1.975 -0.680 -99.200 -91.000 PHE 42 1.000 0.020 -7.135 -0.176 -99.200 -91.000 TYR 45 0.840 -5.457 -9.853 7.486 -99.200 -91.000 TYR 50 0.840 -4.973 -3.499 7.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA4 ALA 1 H -0.07 0.00 0.14 -0.55 8.40 7.93 1afpA4 ALA 1 HA 0.10 0.04 0.15 -0.75 4.34 3.87 1afpA4 ALA 1 HB3 0.09 -0.02 0.10 -0.04 1.41 1.54 1afpA4 THR 2 H -0.05 0.10 0.12 -0.55 8.28 7.90 1afpA4 THR 2 HA -0.31 0.33 0.69 -0.75 4.39 4.34 1afpA4 THR 2 HB -0.11 0.11 0.00 -0.04 4.32 4.28 1afpA4 THR 2 HG23 -0.27 -0.02 -0.34 -0.04 1.22 0.55 1afpA4 TYR 3 H -0.10 0.13 0.24 -0.55 8.29 8.01 1afpA4 TYR 3 HA 0.07 0.26 0.80 -0.75 4.56 4.94 1afpA4 TYR 3 HB2 0.23 -0.14 0.01 -0.04 3.06 3.11 1afpA4 TYR 3 HB3 0.22 0.10 0.10 -0.04 2.98 3.36 1afpA4 TYR 3 HD2 0.35 0.04 -0.49 -0.04 7.15 7.01 1afpA4 TYR 3 HE2 0.20 0.00 0.04 -0.04 6.85 7.05 1afpA4 ASN 4 H 0.23 0.31 0.21 -0.55 8.53 8.74 1afpA4 ASN 4 HA 0.06 0.33 0.90 -0.75 4.76 5.29 1afpA4 ASN 4 HB2 0.07 -0.02 0.01 -0.04 2.88 2.90 1afpA4 ASN 4 HB3 0.05 0.04 0.08 -0.04 2.79 2.92 1afpA4 ASN 4 HD21 0.05 0.04 -0.16 -0.04 7.03 6.92 1afpA4 ASN 4 HD22 0.06 -0.01 -0.09 -0.04 7.74 7.66 1afpA4 GLY 5 H 0.05 0.42 0.28 -0.55 8.43 8.64 1afpA4 GLY 5 HA2 0.08 0.04 0.53 -0.51 4.01 4.16 1afpA4 GLY 5 HA3 0.14 0.08 0.56 -0.51 4.01 4.28 1afpA4 LYS 6 H 0.06 0.78 0.38 -0.55 8.42 9.08 1afpA4 LYS 6 HA 0.05 0.39 0.64 -0.75 4.32 4.65 1afpA4 LYS 6 HB2 0.09 -0.11 -0.04 -0.04 1.87 1.77 1afpA4 LYS 6 HB3 0.11 -0.13 -0.05 -0.04 1.79 1.68 1afpA4 LYS 6 HG2 0.06 0.29 -0.10 -0.04 1.46 1.67 1afpA4 LYS 6 HG3 0.06 -0.22 -0.68 -0.04 1.46 0.59 1afpA4 LYS 6 HD2 0.10 -0.09 -0.04 -0.04 1.69 1.62 1afpA4 LYS 6 HD3 0.08 0.01 0.06 -0.04 1.68 1.79 1afpA4 LYS 6 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 1afpA4 LYS 6 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.92 1afpA4 CYS 7 H 0.07 0.55 0.12 -0.55 8.50 8.70 1afpA4 CYS 7 HA -0.10 0.01 1.08 -0.75 4.58 4.81 1afpA4 CYS 7 HB2 0.05 0.06 0.06 -0.04 2.97 3.09 1afpA4 CYS 7 HB3 0.02 -0.08 0.03 -0.04 2.97 2.90 1afpA4 TYR 8 H 0.06 0.47 0.20 -0.55 8.29 8.46 1afpA4 TYR 8 HA 0.03 0.10 0.90 -0.75 4.56 4.83 1afpA4 TYR 8 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.01 1afpA4 TYR 8 HB3 0.02 -0.14 -0.00 -0.04 2.98 2.82 1afpA4 TYR 8 HD2 0.02 0.07 -0.34 -0.04 7.15 6.87 1afpA4 TYR 8 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 1afpA4 LYS 9 H 0.10 0.05 0.14 -0.55 8.42 8.14 1afpA4 LYS 9 HA 0.07 0.24 0.53 -0.75 4.32 4.41 1afpA4 LYS 9 HB2 0.04 -0.21 0.14 -0.04 1.87 1.80 1afpA4 LYS 9 HB3 0.03 0.08 0.02 -0.04 1.79 1.87 1afpA4 LYS 9 HG2 0.04 0.19 -0.15 -0.04 1.46 1.50 1afpA4 LYS 9 HG3 0.04 -0.22 -1.11 -0.04 1.46 0.14 1afpA4 LYS 9 HD2 0.02 0.05 0.06 -0.04 1.69 1.78 1afpA4 LYS 9 HD3 0.02 -0.12 -0.02 -0.04 1.68 1.52 1afpA4 LYS 9 HE2 0.02 -0.12 0.00 -0.04 2.99 2.86 1afpA4 LYS 9 HE3 0.03 0.14 0.12 -0.04 2.99 3.23 1afpA4 LYS 10 H 0.03 0.05 0.12 -0.55 8.42 8.06 1afpA4 LYS 10 HA 0.03 0.16 0.37 -0.75 4.32 4.12 1afpA4 LYS 10 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.97 1afpA4 LYS 10 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 1afpA4 LYS 10 HG2 0.02 0.07 0.04 -0.04 1.46 1.54 1afpA4 LYS 10 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1afpA4 LYS 10 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 1afpA4 LYS 10 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1afpA4 LYS 10 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 1afpA4 LYS 10 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1afpA4 ASP 11 H 0.12 -0.05 -0.26 -0.55 8.40 7.66 1afpA4 ASP 11 HA 0.07 0.18 0.38 -0.75 4.63 4.50 1afpA4 ASP 11 HB2 0.26 -0.14 -0.10 -0.04 2.71 2.69 1afpA4 ASP 11 HB3 0.11 0.05 -0.05 -0.04 2.70 2.77 1afpA4 ASN 12 H 0.10 -0.15 -1.22 -0.55 8.53 6.71 1afpA4 ASN 12 HA 0.07 0.20 0.54 -0.75 4.76 4.82 1afpA4 ASN 12 HB2 0.05 0.22 0.07 -0.04 2.88 3.17 1afpA4 ASN 12 HB3 0.04 0.06 -0.09 -0.04 2.79 2.77 1afpA4 ASN 12 HD21 0.04 0.07 0.04 -0.04 7.03 7.14 1afpA4 ASN 12 HD22 0.05 -0.09 -0.02 -0.04 7.74 7.64 1afpA4 ILE 13 H 0.08 -0.01 -0.13 -0.55 8.25 7.63 1afpA4 ILE 13 HA 0.03 0.11 0.83 -0.75 4.18 4.40 1afpA4 ILE 13 HB -0.00 -0.09 -0.17 -0.04 1.89 1.58 1afpA4 ILE 13 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1afpA4 ILE 13 HG13 0.06 -0.18 -0.31 -0.04 1.21 0.74 1afpA4 ILE 13 HG23 0.03 0.08 -0.14 -0.04 0.93 0.85 1afpA4 ILE 13 HD13 -0.24 -0.04 -0.40 -0.04 0.88 0.16 1afpA4 CYS 14 H 0.03 0.30 -0.16 -0.55 8.50 8.13 1afpA4 CYS 14 HA -0.02 0.13 0.99 -0.75 4.58 4.92 1afpA4 CYS 14 HB2 0.02 0.02 -0.23 -0.04 2.97 2.75 1afpA4 CYS 14 HB3 0.07 0.33 0.03 -0.04 2.97 3.36 1afpA4 LYS 15 H -0.07 0.86 0.36 -0.55 8.42 9.01 1afpA4 LYS 15 HA 0.04 0.12 0.85 -0.75 4.32 4.57 1afpA4 LYS 15 HB2 -0.25 0.04 0.05 -0.04 1.87 1.66 1afpA4 LYS 15 HB3 -0.10 0.02 -0.04 -0.04 1.79 1.63 1afpA4 LYS 15 HG2 -0.12 -0.00 -0.07 -0.04 1.46 1.22 1afpA4 LYS 15 HG3 -0.22 -0.13 -0.41 -0.04 1.46 0.65 1afpA4 LYS 15 HD2 -0.20 0.00 -0.11 -0.04 1.69 1.34 1afpA4 LYS 15 HD3 -0.93 -0.04 -0.13 -0.04 1.68 0.54 1afpA4 LYS 15 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.79 1afpA4 LYS 15 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 1afpA4 TYR 16 H -0.19 0.30 -0.01 -0.55 8.29 7.84 1afpA4 TYR 16 HA -0.01 0.09 0.52 -0.75 4.56 4.41 1afpA4 TYR 16 HB2 0.08 0.10 -0.26 -0.04 3.06 2.94 1afpA4 TYR 16 HB3 0.04 0.07 -0.45 -0.04 2.98 2.60 1afpA4 TYR 16 HD2 0.14 -0.10 -0.59 -0.04 7.15 6.56 1afpA4 TYR 16 HE2 -0.30 0.04 -0.05 -0.04 6.85 6.49 1afpA4 LYS 17 H 0.06 0.26 0.12 -0.55 8.42 8.31 1afpA4 LYS 17 HA -0.14 0.12 0.68 -0.75 4.32 4.22 1afpA4 LYS 17 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 1afpA4 LYS 17 HB3 -0.04 0.04 0.17 -0.04 1.79 1.91 1afpA4 LYS 17 HG2 -0.08 0.01 0.06 -0.04 1.46 1.40 1afpA4 LYS 17 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.38 1afpA4 LYS 17 HD2 -0.08 -0.01 -0.07 -0.04 1.69 1.49 1afpA4 LYS 17 HD3 -0.11 0.11 -0.17 -0.04 1.68 1.47 1afpA4 LYS 17 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.85 1afpA4 LYS 17 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1afpA4 ALA 18 H -0.24 0.29 -0.01 -0.55 8.40 7.89 1afpA4 ALA 18 HA -0.21 0.10 0.27 -0.75 4.34 3.74 1afpA4 ALA 18 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 1afpA4 GLN 19 H -1.00 0.16 0.17 -0.55 8.47 7.26 1afpA4 GLN 19 HA -0.37 0.19 0.41 -0.75 4.36 3.84 1afpA4 GLN 19 HB2 -0.41 -0.02 0.16 -0.04 2.15 1.84 1afpA4 GLN 19 HB3 -0.06 0.03 -0.00 -0.04 2.02 1.94 1afpA4 GLN 19 HG2 -0.22 0.03 0.07 -0.04 2.40 2.24 1afpA4 GLN 19 HG3 0.09 0.03 0.01 -0.04 2.39 2.48 1afpA4 GLN 19 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1afpA4 GLN 19 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1afpA4 SER 20 H -0.13 -0.22 -0.51 -0.55 8.46 7.05 1afpA4 SER 20 HA -0.06 0.32 0.82 -0.75 4.49 4.82 1afpA4 SER 20 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1afpA4 SER 20 HB3 -0.01 0.11 0.01 -0.04 3.93 4.00 1afpA4 GLY 21 H -0.13 0.21 -0.35 -0.55 8.43 7.62 1afpA4 GLY 21 HA2 -0.11 -0.01 0.28 -0.51 4.01 3.66 1afpA4 GLY 21 HA3 -0.07 0.15 0.42 -0.51 4.01 4.01 1afpA4 LYS 22 H -0.06 -0.20 -0.62 -0.55 8.42 6.98 1afpA4 LYS 22 HA -0.05 0.15 0.44 -0.75 4.32 4.11 1afpA4 LYS 22 HB2 -0.01 0.05 0.01 -0.04 1.87 1.88 1afpA4 LYS 22 HB3 0.01 -0.18 0.10 -0.04 1.79 1.68 1afpA4 LYS 22 HG2 -0.02 0.06 0.01 -0.04 1.46 1.48 1afpA4 LYS 22 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 1afpA4 LYS 22 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1afpA4 LYS 22 HD3 -0.01 0.02 -0.36 -0.04 1.68 1.29 1afpA4 LYS 22 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.85 1afpA4 LYS 22 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1afpA4 THR 23 H -0.06 -0.16 0.02 -0.55 8.28 7.54 1afpA4 THR 23 HA -0.17 0.12 0.30 -0.75 4.39 3.89 1afpA4 THR 23 HB -0.05 -0.15 0.14 -0.04 4.32 4.21 1afpA4 THR 23 HG23 -0.76 0.03 -0.15 -0.04 1.22 0.30 1afpA4 ALA 24 H -0.52 0.23 0.11 -0.55 8.40 7.68 1afpA4 ALA 24 HA -0.44 0.14 0.40 -0.75 4.34 3.69 1afpA4 ALA 24 HB3 -0.16 0.08 0.01 -0.04 1.41 1.29 1afpA4 ILE 25 H -0.14 0.11 0.16 -0.55 8.25 7.83 1afpA4 ILE 25 HA -0.03 0.17 0.52 -0.75 4.18 4.08 1afpA4 ILE 25 HB -0.04 0.02 0.06 -0.04 1.89 1.89 1afpA4 ILE 25 HG12 -0.06 0.00 0.01 -0.04 1.49 1.40 1afpA4 ILE 25 HG13 -0.10 -0.06 0.12 -0.04 1.21 1.12 1afpA4 ILE 25 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1afpA4 ILE 25 HD13 -0.06 0.02 0.08 -0.04 0.88 0.88 1afpA4 CYS 26 H 0.13 0.84 0.36 -0.55 8.50 9.28 1afpA4 CYS 26 HA 0.06 0.14 0.98 -0.75 4.58 5.01 1afpA4 CYS 26 HB2 0.29 0.04 -0.05 -0.04 2.97 3.21 1afpA4 CYS 26 HB3 0.24 -0.08 0.14 -0.04 2.97 3.23 1afpA4 LYS 27 H 0.03 0.12 0.06 -0.55 8.42 8.08 1afpA4 LYS 27 HA 0.03 -0.07 0.47 -0.75 4.32 3.99 1afpA4 LYS 27 HB2 -0.00 0.08 0.07 -0.04 1.87 1.98 1afpA4 LYS 27 HB3 0.01 -0.03 0.13 -0.04 1.79 1.85 1afpA4 LYS 27 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.47 1afpA4 LYS 27 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.48 1afpA4 LYS 27 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.56 1afpA4 LYS 27 HD3 -0.06 0.07 -0.04 -0.04 1.68 1.61 1afpA4 LYS 27 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1afpA4 LYS 27 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.92 1afpA4 CYS 28 H 0.04 0.48 0.36 -0.55 8.50 8.84 1afpA4 CYS 28 HA 0.07 0.15 0.33 -0.75 4.58 4.38 1afpA4 CYS 28 HB2 0.05 0.23 -0.03 -0.04 2.97 3.19 1afpA4 CYS 28 HB3 0.07 -0.12 -0.03 -0.04 2.97 2.84 1afpA4 TYR 29 H 0.12 0.11 -0.23 -0.55 8.29 7.74 1afpA4 TYR 29 HA -0.01 0.01 0.36 -0.75 4.56 4.17 1afpA4 TYR 29 HB2 -0.01 0.36 -0.35 -0.04 3.06 3.01 1afpA4 TYR 29 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.94 1afpA4 TYR 29 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.03 1afpA4 TYR 29 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.73 1afpA4 VAL 30 H 0.19 0.18 0.01 -0.55 8.24 8.07 1afpA4 VAL 30 HA 0.06 0.03 0.41 -0.75 4.13 3.88 1afpA4 VAL 30 HB -0.12 0.07 0.33 -0.04 2.12 2.36 1afpA4 VAL 30 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.90 1afpA4 VAL 30 HG23 -0.18 0.04 -0.30 -0.04 0.95 0.46 1afpA4 LYS 31 H -0.04 0.65 0.24 -0.55 8.42 8.71 1afpA4 LYS 31 HA -0.01 0.06 0.46 -0.75 4.32 4.08 1afpA4 LYS 31 HB2 -0.06 0.06 0.21 -0.04 1.87 2.04 1afpA4 LYS 31 HB3 -0.02 -0.03 0.18 -0.04 1.79 1.88 1afpA4 LYS 31 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1afpA4 LYS 31 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1afpA4 LYS 31 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.63 1afpA4 LYS 31 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1afpA4 LYS 31 HE2 -0.10 0.01 0.04 -0.04 2.99 2.91 1afpA4 LYS 31 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1afpA4 LYS 32 H 0.02 0.55 0.31 -0.55 8.42 8.74 1afpA4 LYS 32 HA 0.04 -0.08 0.23 -0.75 4.32 3.75 1afpA4 LYS 32 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 1afpA4 LYS 32 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 1afpA4 LYS 32 HG2 0.03 0.21 -0.03 -0.04 1.46 1.63 1afpA4 LYS 32 HG3 0.04 -0.17 0.18 -0.04 1.46 1.47 1afpA4 LYS 32 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1afpA4 LYS 32 HD3 0.03 -0.02 0.05 -0.04 1.68 1.69 1afpA4 LYS 32 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 1afpA4 LYS 32 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1afpA4 CYS 33 H 0.05 0.04 0.14 -0.55 8.50 8.18 1afpA4 CYS 33 HA 0.04 0.13 0.37 -0.75 4.58 4.37 1afpA4 CYS 33 HB2 0.07 -0.10 -0.32 -0.04 2.97 2.58 1afpA4 CYS 33 HB3 0.07 -0.06 -0.26 -0.04 2.97 2.68 1afpA4 PRO 34 HA 0.03 0.15 0.52 -0.51 4.44 4.62 1afpA4 PRO 34 HB2 0.03 0.02 0.01 -0.04 2.28 2.29 1afpA4 PRO 34 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1afpA4 PRO 34 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 1afpA4 PRO 34 HG3 0.03 0.09 0.08 -0.04 2.03 2.20 1afpA4 PRO 34 HD2 0.05 0.04 0.12 -0.04 3.68 3.85 1afpA4 PRO 34 HD3 0.04 0.18 0.19 -0.04 3.65 4.01 1afpA4 ARG 35 H 0.06 0.22 -0.06 -0.55 8.46 8.13 1afpA4 ARG 35 HA 0.04 -0.08 0.31 -0.75 4.34 3.86 1afpA4 ARG 35 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 1afpA4 ARG 35 HB3 0.02 0.20 0.29 -0.04 1.80 2.26 1afpA4 ARG 35 HG2 0.02 0.09 -0.34 -0.04 1.67 1.40 1afpA4 ARG 35 HG3 0.04 -0.13 -0.18 -0.04 1.67 1.35 1afpA4 ARG 35 HD2 0.03 0.11 -0.09 -0.04 3.22 3.24 1afpA4 ARG 35 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1afpA4 ASP 36 H 0.03 -0.00 0.22 -0.55 8.40 8.10 1afpA4 ASP 36 HA 0.26 0.18 0.66 -0.75 4.63 4.98 1afpA4 ASP 36 HB2 -0.18 -0.15 0.23 -0.04 2.71 2.58 1afpA4 ASP 36 HB3 -0.06 0.05 0.14 -0.04 2.70 2.79 1afpA4 GLY 37 H 0.29 0.17 0.17 -0.55 8.43 8.52 1afpA4 GLY 37 HA2 0.13 -0.03 0.37 -0.51 4.01 3.97 1afpA4 GLY 37 HA3 0.08 0.14 0.64 -0.51 4.01 4.35 1afpA4 ALA 38 H 0.09 0.65 -0.37 -0.55 8.40 8.22 1afpA4 ALA 38 HA 0.05 -0.03 0.42 -0.75 4.34 4.02 1afpA4 ALA 38 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 1afpA4 LYS 39 H 0.04 0.02 0.30 -0.55 8.42 8.23 1afpA4 LYS 39 HA 0.04 0.38 0.74 -0.75 4.32 4.73 1afpA4 LYS 39 HB2 0.03 0.01 0.24 -0.04 1.87 2.11 1afpA4 LYS 39 HB3 0.03 -0.07 0.16 -0.04 1.79 1.87 1afpA4 LYS 39 HG2 0.03 0.03 0.25 -0.04 1.46 1.73 1afpA4 LYS 39 HG3 0.03 -0.04 0.10 -0.04 1.46 1.50 1afpA4 LYS 39 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 1afpA4 LYS 39 HD3 0.02 -0.03 -0.25 -0.04 1.68 1.37 1afpA4 LYS 39 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1afpA4 LYS 39 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1afpA4 CYS 40 H 0.03 0.23 0.12 -0.55 8.50 8.33 1afpA4 CYS 40 HA 0.02 0.24 0.61 -0.75 4.58 4.70 1afpA4 CYS 40 HB2 0.03 0.10 -0.10 -0.04 2.97 2.96 1afpA4 CYS 40 HB3 0.01 -0.10 -0.38 -0.04 2.97 2.46 1afpA4 GLU 41 H 0.01 0.44 0.14 -0.55 8.60 8.65 1afpA4 GLU 41 HA -0.03 0.17 0.77 -0.75 4.29 4.43 1afpA4 GLU 41 HB2 -0.09 -0.13 -0.03 -0.04 2.09 1.79 1afpA4 GLU 41 HB3 -0.03 0.13 0.06 -0.04 1.99 2.12 1afpA4 GLU 41 HG2 -0.03 0.05 0.06 -0.04 2.34 2.37 1afpA4 GLU 41 HG3 -0.15 -0.13 0.02 -0.04 2.34 2.04 1afpA4 PHE 42 H -0.04 0.13 -0.04 -0.55 8.34 7.84 1afpA4 PHE 42 HA -0.20 0.04 0.90 -0.75 4.62 4.61 1afpA4 PHE 42 HB2 -1.22 0.10 -0.12 -0.04 3.15 1.87 1afpA4 PHE 42 HB3 -0.30 -0.07 0.11 -0.04 3.06 2.76 1afpA4 PHE 42 HD2 -0.43 -0.05 -0.04 -0.04 7.28 6.72 1afpA4 PHE 42 HE2 0.10 0.04 -0.04 -0.04 7.38 7.44 1afpA4 PHE 42 HZ 0.09 0.07 -0.01 -0.04 7.32 7.43 1afpA4 ASP 43 H -0.20 0.05 0.20 -0.55 8.40 7.90 1afpA4 ASP 43 HA -0.35 0.12 0.51 -0.75 4.63 4.15 1afpA4 ASP 43 HB2 0.08 0.05 0.18 -0.04 2.71 2.97 1afpA4 ASP 43 HB3 0.25 -0.25 0.05 -0.04 2.70 2.70 1afpA4 SER 44 H -0.24 0.13 0.11 -0.55 8.46 7.91 1afpA4 SER 44 HA -0.35 0.24 0.67 -0.75 4.49 4.30 1afpA4 SER 44 HB2 -0.00 0.05 0.08 -0.04 3.95 4.03 1afpA4 SER 44 HB3 -0.17 0.18 0.03 -0.04 3.93 3.93 1afpA4 TYR 45 H 0.19 -0.06 -0.02 -0.55 8.29 7.85 1afpA4 TYR 45 HA -0.06 0.19 0.46 -0.75 4.56 4.40 1afpA4 TYR 45 HB2 -0.05 0.09 0.10 -0.04 3.06 3.16 1afpA4 TYR 45 HB3 -0.08 -0.08 0.10 -0.04 2.98 2.88 1afpA4 TYR 45 HD2 -0.07 -0.16 -0.08 -0.04 7.15 6.79 1afpA4 TYR 45 HE2 0.09 -0.03 -0.05 -0.04 6.85 6.81 1afpA4 LYS 46 H 0.06 -0.10 -0.79 -0.55 8.42 7.04 1afpA4 LYS 46 HA -0.24 0.22 0.53 -0.75 4.32 4.07 1afpA4 LYS 46 HB2 -0.28 -0.22 -0.08 -0.04 1.87 1.25 1afpA4 LYS 46 HB3 -0.25 0.08 -0.11 -0.04 1.79 1.47 1afpA4 LYS 46 HG2 -0.66 0.27 0.10 -0.04 1.46 1.12 1afpA4 LYS 46 HG3 -2.87 -0.15 -0.56 -0.04 1.46 -2.15 1afpA4 LYS 46 HD2 -0.51 -0.06 -0.09 -0.04 1.69 0.99 1afpA4 LYS 46 HD3 -0.29 0.02 -0.06 -0.04 1.68 1.30 1afpA4 LYS 46 HE2 -0.29 0.05 -0.00 -0.04 2.99 2.71 1afpA4 LYS 46 HE3 -0.37 -0.02 -0.04 -0.04 2.99 2.52 1afpA4 GLY 47 H -0.02 -0.15 0.01 -0.55 8.43 7.73 1afpA4 GLY 47 HA2 -0.51 0.04 0.45 -0.51 4.01 3.48 1afpA4 GLY 47 HA3 -0.09 0.22 0.72 -0.51 4.01 4.35 1afpA4 LYS 48 H 0.08 -0.08 0.15 -0.55 8.42 8.01 1afpA4 LYS 48 HA 0.12 0.35 0.83 -0.75 4.32 4.87 1afpA4 LYS 48 HB2 -0.08 -0.11 -0.02 -0.04 1.87 1.61 1afpA4 LYS 48 HB3 -0.06 0.08 0.06 -0.04 1.79 1.84 1afpA4 LYS 48 HG2 0.03 -0.01 -0.53 -0.04 1.46 0.91 1afpA4 LYS 48 HG3 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1afpA4 LYS 48 HD2 0.23 -0.01 -0.02 -0.04 1.69 1.85 1afpA4 LYS 48 HD3 0.26 0.12 0.00 -0.04 1.68 2.03 1afpA4 LYS 48 HE2 0.25 0.03 -0.05 -0.04 2.99 3.19 1afpA4 LYS 48 HE3 0.07 -0.01 -0.12 -0.04 2.99 2.89 1afpA4 CYS 49 H 0.15 -0.10 -0.04 -0.55 8.50 7.97 1afpA4 CYS 49 HA 0.12 -0.05 0.30 -0.75 4.58 4.19 1afpA4 CYS 49 HB2 0.07 -0.01 -0.03 -0.04 2.97 2.96 1afpA4 CYS 49 HB3 0.16 -0.05 -0.05 -0.04 2.97 2.99 1afpA4 TYR 50 H 0.33 0.07 0.09 -0.55 8.29 8.22 1afpA4 TYR 50 HA -0.00 0.07 0.33 -0.75 4.56 4.21 1afpA4 TYR 50 HB2 -0.06 0.06 0.26 -0.04 3.06 3.29 1afpA4 TYR 50 HB3 -0.03 0.09 0.15 -0.04 2.98 3.14 1afpA4 TYR 50 HD2 -0.04 -0.07 0.03 -0.04 7.15 7.04 1afpA4 TYR 50 HE2 0.08 -0.05 -0.01 -0.04 6.85 6.83 1afpA4 CYS 51 H 0.01 0.31 0.31 -0.55 8.50 8.58 1afpA4 CYS 51 HA 0.04 0.12 0.44 -0.75 4.58 4.43 1afpA4 CYS 51 HB2 0.03 0.14 0.03 -0.04 2.97 3.13 1afpA4 CYS 51 HB3 0.04 -0.07 -0.05 -0.04 2.97 2.84