============================================================================= 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 4.465 -8.373 2.148 -99.200 -91.000 TYR 8 0.840 2.982 7.625 -4.003 -99.200 -91.000 TYR 16 0.840 2.804 -3.613 -1.514 -99.200 -91.000 TYR 29 0.840 -12.137 -1.760 -0.758 -99.200 -91.000 PHE 42 1.000 -0.143 -7.130 -0.140 -99.200 -91.000 TYR 45 0.840 -2.121 -10.580 7.916 -99.200 -91.000 TYR 50 0.840 -4.794 -2.938 7.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1afpA11 ALA 1 H 0.15 0.00 0.15 -0.55 8.40 8.15 1afpA11 ALA 1 HA 0.18 0.01 0.14 -0.75 4.34 3.92 1afpA11 ALA 1 HB3 0.20 -0.02 0.08 -0.04 1.41 1.63 1afpA11 THR 2 H 0.07 0.03 0.11 -0.55 8.28 7.93 1afpA11 THR 2 HA -0.41 0.28 0.61 -0.75 4.39 4.11 1afpA11 THR 2 HB -0.06 0.06 0.00 -0.04 4.32 4.29 1afpA11 THR 2 HG23 -0.30 -0.02 -0.35 -0.04 1.22 0.51 1afpA11 TYR 3 H -0.17 0.20 0.24 -0.55 8.29 8.01 1afpA11 TYR 3 HA 0.06 0.23 0.80 -0.75 4.56 4.89 1afpA11 TYR 3 HB2 0.13 -0.11 0.06 -0.04 3.06 3.10 1afpA11 TYR 3 HB3 0.16 0.06 0.17 -0.04 2.98 3.33 1afpA11 TYR 3 HD2 0.19 0.04 -0.35 -0.04 7.15 6.99 1afpA11 TYR 3 HE2 0.05 -0.02 0.05 -0.04 6.85 6.89 1afpA11 ASN 4 H 0.23 0.27 0.24 -0.55 8.53 8.73 1afpA11 ASN 4 HA 0.07 0.29 1.05 -0.75 4.76 5.42 1afpA11 ASN 4 HB2 0.08 -0.02 0.02 -0.04 2.88 2.91 1afpA11 ASN 4 HB3 0.05 0.03 0.15 -0.04 2.79 2.99 1afpA11 ASN 4 HD21 0.06 0.02 -0.08 -0.04 7.03 7.00 1afpA11 ASN 4 HD22 0.06 0.00 -0.02 -0.04 7.74 7.73 1afpA11 GLY 5 H 0.06 0.45 0.42 -0.55 8.43 8.82 1afpA11 GLY 5 HA2 0.11 -0.05 0.45 -0.51 4.01 4.01 1afpA11 GLY 5 HA3 0.19 0.19 0.65 -0.51 4.01 4.53 1afpA11 LYS 6 H 0.14 0.54 0.35 -0.55 8.42 8.91 1afpA11 LYS 6 HA 0.00 0.34 0.91 -0.75 4.32 4.82 1afpA11 LYS 6 HB2 0.02 -0.13 0.01 -0.04 1.87 1.74 1afpA11 LYS 6 HB3 -0.17 -0.12 -0.06 -0.04 1.79 1.41 1afpA11 LYS 6 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.36 1afpA11 LYS 6 HG3 -0.01 0.15 -0.09 -0.04 1.46 1.46 1afpA11 LYS 6 HD2 0.04 0.04 -0.45 -0.04 1.69 1.28 1afpA11 LYS 6 HD3 0.07 -0.08 -0.16 -0.04 1.68 1.47 1afpA11 LYS 6 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 1afpA11 LYS 6 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1afpA11 CYS 7 H -0.13 0.57 0.12 -0.55 8.50 8.51 1afpA11 CYS 7 HA 0.25 0.03 0.97 -0.75 4.58 5.07 1afpA11 CYS 7 HB2 0.09 0.01 0.16 -0.04 2.97 3.18 1afpA11 CYS 7 HB3 0.09 -0.03 -0.00 -0.04 2.97 2.98 1afpA11 TYR 8 H 0.29 0.62 0.30 -0.55 8.29 8.95 1afpA11 TYR 8 HA 0.02 0.09 0.76 -0.75 4.56 4.68 1afpA11 TYR 8 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.00 1afpA11 TYR 8 HB3 0.02 -0.06 0.03 -0.04 2.98 2.93 1afpA11 TYR 8 HD2 0.03 -0.00 -0.18 -0.04 7.15 6.96 1afpA11 TYR 8 HE2 0.03 0.07 -0.16 -0.04 6.85 6.75 1afpA11 LYS 9 H 0.09 0.11 0.10 -0.55 8.42 8.16 1afpA11 LYS 9 HA 0.06 0.17 0.75 -0.75 4.32 4.55 1afpA11 LYS 9 HB2 0.04 0.09 -0.04 -0.04 1.87 1.92 1afpA11 LYS 9 HB3 0.03 0.46 -0.12 -0.04 1.79 2.12 1afpA11 LYS 9 HG2 0.02 -0.16 -0.07 -0.04 1.46 1.21 1afpA11 LYS 9 HG3 0.05 -0.26 0.21 -0.04 1.46 1.42 1afpA11 LYS 9 HD2 0.02 0.25 -0.07 -0.04 1.69 1.84 1afpA11 LYS 9 HD3 0.01 -0.02 0.09 -0.04 1.68 1.72 1afpA11 LYS 9 HE2 0.03 -0.14 0.07 -0.04 2.99 2.91 1afpA11 LYS 9 HE3 0.02 0.06 -0.01 -0.04 2.99 3.03 1afpA11 LYS 10 H 0.08 0.07 0.12 -0.55 8.42 8.13 1afpA11 LYS 10 HA 0.04 0.13 0.33 -0.75 4.32 4.07 1afpA11 LYS 10 HB2 0.07 -0.09 0.16 -0.04 1.87 1.96 1afpA11 LYS 10 HB3 0.05 0.05 -0.05 -0.04 1.79 1.81 1afpA11 LYS 10 HG2 0.03 0.03 0.04 -0.04 1.46 1.52 1afpA11 LYS 10 HG3 0.03 0.06 0.11 -0.04 1.46 1.61 1afpA11 LYS 10 HD2 0.04 -0.07 0.07 -0.04 1.69 1.68 1afpA11 LYS 10 HD3 0.03 0.01 0.05 -0.04 1.68 1.73 1afpA11 LYS 10 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1afpA11 LYS 10 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 1afpA11 ASP 11 H 0.11 -0.27 -0.97 -0.55 8.40 6.72 1afpA11 ASP 11 HA 0.02 0.26 0.83 -0.75 4.63 4.99 1afpA11 ASP 11 HB2 -0.03 -0.04 -0.13 -0.04 2.71 2.47 1afpA11 ASP 11 HB3 0.04 -0.11 -0.16 -0.04 2.70 2.44 1afpA11 ASN 12 H 0.10 -0.26 -0.37 -0.55 8.53 7.45 1afpA11 ASN 12 HA 0.07 -0.03 0.67 -0.75 4.76 4.72 1afpA11 ASN 12 HB2 0.05 0.05 0.09 -0.04 2.88 3.02 1afpA11 ASN 12 HB3 0.04 0.16 -0.03 -0.04 2.79 2.92 1afpA11 ASN 12 HD21 0.06 0.19 0.17 -0.04 7.03 7.41 1afpA11 ASN 12 HD22 0.05 -0.02 0.14 -0.04 7.74 7.86 1afpA11 ILE 13 H 0.15 0.12 0.10 -0.55 8.25 8.07 1afpA11 ILE 13 HA 0.10 0.05 0.78 -0.75 4.18 4.35 1afpA11 ILE 13 HB 0.08 -0.08 -0.21 -0.04 1.89 1.64 1afpA11 ILE 13 HG12 -0.02 0.06 -0.20 -0.04 1.49 1.29 1afpA11 ILE 13 HG13 0.07 -0.17 -0.22 -0.04 1.21 0.85 1afpA11 ILE 13 HG23 0.04 0.11 -0.22 -0.04 0.93 0.82 1afpA11 ILE 13 HD13 0.10 -0.02 -0.41 -0.04 0.88 0.51 1afpA11 CYS 14 H 0.15 0.39 -0.10 -0.55 8.50 8.40 1afpA11 CYS 14 HA 0.20 0.12 1.04 -0.75 4.58 5.19 1afpA11 CYS 14 HB2 0.09 0.01 -0.22 -0.04 2.97 2.81 1afpA11 CYS 14 HB3 0.13 0.26 0.03 -0.04 2.97 3.35 1afpA11 LYS 15 H 0.28 0.94 0.37 -0.55 8.42 9.46 1afpA11 LYS 15 HA 0.24 0.14 0.86 -0.75 4.32 4.80 1afpA11 LYS 15 HB2 0.25 -0.00 -0.01 -0.04 1.87 2.07 1afpA11 LYS 15 HB3 0.09 0.00 -0.01 -0.04 1.79 1.83 1afpA11 LYS 15 HG2 0.07 -0.03 -0.27 -0.04 1.46 1.19 1afpA11 LYS 15 HG3 0.22 -0.04 -0.25 -0.04 1.46 1.35 1afpA11 LYS 15 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.57 1afpA11 LYS 15 HD3 -0.09 0.02 -0.08 -0.04 1.68 1.48 1afpA11 LYS 15 HE2 -0.41 0.02 -0.13 -0.04 2.99 2.43 1afpA11 LYS 15 HE3 -0.75 -0.06 -0.20 -0.04 2.99 1.93 1afpA11 TYR 16 H -0.06 0.28 0.00 -0.55 8.29 7.96 1afpA11 TYR 16 HA 0.04 0.03 0.54 -0.75 4.56 4.42 1afpA11 TYR 16 HB2 0.08 0.22 -0.05 -0.04 3.06 3.28 1afpA11 TYR 16 HB3 0.09 0.09 -0.37 -0.04 2.98 2.75 1afpA11 TYR 16 HD2 0.12 -0.11 -0.53 -0.04 7.15 6.59 1afpA11 TYR 16 HE2 -0.28 -0.00 -0.08 -0.04 6.85 6.45 1afpA11 LYS 17 H 0.07 0.23 0.15 -0.55 8.42 8.32 1afpA11 LYS 17 HA -0.14 0.10 0.67 -0.75 4.32 4.19 1afpA11 LYS 17 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 1afpA11 LYS 17 HB3 -0.03 0.02 0.16 -0.04 1.79 1.90 1afpA11 LYS 17 HG2 -0.09 0.01 0.00 -0.04 1.46 1.34 1afpA11 LYS 17 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.37 1afpA11 LYS 17 HD2 -0.06 0.07 -0.05 -0.04 1.69 1.61 1afpA11 LYS 17 HD3 -0.05 0.00 -0.04 -0.04 1.68 1.56 1afpA11 LYS 17 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1afpA11 LYS 17 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.92 1afpA11 ALA 18 H -0.26 0.26 -0.01 -0.55 8.40 7.84 1afpA11 ALA 18 HA -0.28 0.12 0.29 -0.75 4.34 3.71 1afpA11 ALA 18 HB3 -0.20 -0.01 0.06 -0.04 1.41 1.22 1afpA11 GLN 19 H -0.59 0.15 0.20 -0.55 8.47 7.67 1afpA11 GLN 19 HA -0.28 0.18 0.43 -0.75 4.36 3.94 1afpA11 GLN 19 HB2 -0.15 0.07 0.11 -0.04 2.15 2.13 1afpA11 GLN 19 HB3 -0.53 0.03 0.17 -0.04 2.02 1.66 1afpA11 GLN 19 HG2 -0.09 -0.21 0.09 -0.04 2.40 2.15 1afpA11 GLN 19 HG3 -0.06 0.08 -0.32 -0.04 2.39 2.04 1afpA11 GLN 19 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 1afpA11 GLN 19 HE22 0.06 0.03 0.00 -0.04 7.69 7.74 1afpA11 SER 20 H -0.13 -0.10 -0.16 -0.55 8.46 7.53 1afpA11 SER 20 HA -0.06 0.32 0.89 -0.75 4.49 4.89 1afpA11 SER 20 HB2 -0.04 0.06 0.10 -0.04 3.95 4.03 1afpA11 SER 20 HB3 -0.03 0.08 0.05 -0.04 3.93 3.99 1afpA11 GLY 21 H -0.13 0.12 -0.62 -0.55 8.43 7.25 1afpA11 GLY 21 HA2 -0.12 0.01 0.23 -0.51 4.01 3.62 1afpA11 GLY 21 HA3 -0.08 0.15 0.42 -0.51 4.01 3.99 1afpA11 LYS 22 H -0.10 -0.23 -0.34 -0.55 8.42 7.20 1afpA11 LYS 22 HA -0.07 0.19 0.57 -0.75 4.32 4.26 1afpA11 LYS 22 HB2 -0.04 0.04 -0.01 -0.04 1.87 1.82 1afpA11 LYS 22 HB3 -0.05 -0.17 0.12 -0.04 1.79 1.65 1afpA11 LYS 22 HG2 -0.04 0.03 -0.16 -0.04 1.46 1.25 1afpA11 LYS 22 HG3 -0.03 0.05 0.01 -0.04 1.46 1.45 1afpA11 LYS 22 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1afpA11 LYS 22 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.57 1afpA11 LYS 22 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1afpA11 LYS 22 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1afpA11 THR 23 H -0.13 -0.16 0.08 -0.55 8.28 7.51 1afpA11 THR 23 HA -0.16 0.11 0.32 -0.75 4.39 3.91 1afpA11 THR 23 HB -0.19 -0.16 0.17 -0.04 4.32 4.10 1afpA11 THR 23 HG23 -0.77 0.04 -0.12 -0.04 1.22 0.32 1afpA11 ALA 24 H -0.44 0.24 0.12 -0.55 8.40 7.77 1afpA11 ALA 24 HA -0.39 0.14 0.43 -0.75 4.34 3.76 1afpA11 ALA 24 HB3 -0.14 0.08 0.03 -0.04 1.41 1.35 1afpA11 ILE 25 H -0.09 0.09 0.16 -0.55 8.25 7.86 1afpA11 ILE 25 HA 0.08 0.14 0.54 -0.75 4.18 4.19 1afpA11 ILE 25 HB -0.00 0.01 0.03 -0.04 1.89 1.88 1afpA11 ILE 25 HG12 -0.05 0.03 0.11 -0.04 1.49 1.54 1afpA11 ILE 25 HG13 -0.04 0.01 -0.00 -0.04 1.21 1.14 1afpA11 ILE 25 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1afpA11 ILE 25 HD13 -0.03 -0.00 0.02 -0.04 0.88 0.83 1afpA11 CYS 26 H 0.20 0.52 0.27 -0.55 8.50 8.94 1afpA11 CYS 26 HA 0.14 0.05 0.77 -0.75 4.58 4.77 1afpA11 CYS 26 HB2 0.43 0.06 -0.17 -0.04 2.97 3.25 1afpA11 CYS 26 HB3 0.34 -0.03 0.11 -0.04 2.97 3.35 1afpA11 LYS 27 H 0.08 0.12 0.09 -0.55 8.42 8.15 1afpA11 LYS 27 HA 0.07 0.00 0.49 -0.75 4.32 4.13 1afpA11 LYS 27 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 1afpA11 LYS 27 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1afpA11 LYS 27 HG2 0.06 0.01 -0.25 -0.04 1.46 1.24 1afpA11 LYS 27 HG3 0.05 0.26 0.22 -0.04 1.46 1.95 1afpA11 LYS 27 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 1afpA11 LYS 27 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1afpA11 LYS 27 HE2 0.02 0.04 0.05 -0.04 2.99 3.05 1afpA11 LYS 27 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1afpA11 CYS 28 H 0.08 0.79 0.36 -0.55 8.50 9.18 1afpA11 CYS 28 HA 0.08 0.16 0.81 -0.75 4.58 4.87 1afpA11 CYS 28 HB2 0.07 -0.06 -0.27 -0.04 2.97 2.67 1afpA11 CYS 28 HB3 0.05 0.12 -0.18 -0.04 2.97 2.92 1afpA11 TYR 29 H 0.13 0.14 0.10 -0.55 8.29 8.11 1afpA11 TYR 29 HA -0.02 0.07 0.72 -0.75 4.56 4.58 1afpA11 TYR 29 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.02 1afpA11 TYR 29 HB3 -0.07 -0.08 0.14 -0.04 2.98 2.93 1afpA11 TYR 29 HD2 -0.04 -0.04 0.01 -0.04 7.15 7.04 1afpA11 TYR 29 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.74 1afpA11 VAL 30 H 0.10 0.09 0.06 -0.55 8.24 7.94 1afpA11 VAL 30 HA -0.13 -0.06 0.35 -0.75 4.13 3.54 1afpA11 VAL 30 HB -0.29 -0.05 0.06 -0.04 2.12 1.80 1afpA11 VAL 30 HG13 -1.09 0.03 -0.37 -0.04 0.97 -0.51 1afpA11 VAL 30 HG23 -0.24 0.00 -0.01 -0.04 0.95 0.66 1afpA11 LYS 31 H -0.07 0.05 0.08 -0.55 8.42 7.93 1afpA11 LYS 31 HA -0.03 -0.05 0.37 -0.75 4.32 3.86 1afpA11 LYS 31 HB2 -0.07 -0.09 -0.06 -0.04 1.87 1.61 1afpA11 LYS 31 HB3 -0.05 0.06 0.09 -0.04 1.79 1.85 1afpA11 LYS 31 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1afpA11 LYS 31 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 1afpA11 LYS 31 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1afpA11 LYS 31 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 1afpA11 LYS 31 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1afpA11 LYS 31 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1afpA11 LYS 32 H -0.00 -0.05 -0.05 -0.55 8.42 7.76 1afpA11 LYS 32 HA 0.02 0.10 0.19 -0.75 4.32 3.88 1afpA11 LYS 32 HB2 0.01 0.04 -0.01 -0.04 1.87 1.88 1afpA11 LYS 32 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 1afpA11 LYS 32 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1afpA11 LYS 32 HG3 0.02 -0.07 0.01 -0.04 1.46 1.38 1afpA11 LYS 32 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 1afpA11 LYS 32 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1afpA11 LYS 32 HE2 0.00 -0.07 0.04 -0.04 2.99 2.92 1afpA11 LYS 32 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.98 1afpA11 CYS 33 H 0.04 0.02 0.12 -0.55 8.50 8.13 1afpA11 CYS 33 HA 0.02 0.20 0.31 -0.75 4.58 4.36 1afpA11 CYS 33 HB2 0.05 0.12 -0.13 -0.04 2.97 2.97 1afpA11 CYS 33 HB3 0.06 0.00 -0.62 -0.04 2.97 2.37 1afpA11 PRO 34 HA -0.00 0.13 0.52 -0.51 4.44 4.58 1afpA11 PRO 34 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.23 1afpA11 PRO 34 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1afpA11 PRO 34 HG2 -0.02 -0.02 0.13 -0.04 2.03 2.08 1afpA11 PRO 34 HG3 -0.01 0.24 0.10 -0.04 2.03 2.32 1afpA11 PRO 34 HD2 -0.01 -0.01 0.13 -0.04 3.68 3.75 1afpA11 PRO 34 HD3 0.00 0.25 0.19 -0.04 3.65 4.05 1afpA11 ARG 35 H -0.03 0.23 -0.02 -0.55 8.46 8.09 1afpA11 ARG 35 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 1afpA11 ARG 35 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 1afpA11 ARG 35 HB3 -0.01 0.22 0.04 -0.04 1.80 2.00 1afpA11 ARG 35 HG2 -0.03 -0.11 -0.10 -0.04 1.67 1.39 1afpA11 ARG 35 HG3 -0.04 0.10 -0.11 -0.04 1.67 1.58 1afpA11 ARG 35 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1afpA11 ARG 35 HD3 -0.01 0.00 -0.09 -0.04 3.22 3.07 1afpA11 ASP 36 H -0.01 0.07 0.20 -0.55 8.40 8.10 1afpA11 ASP 36 HA -0.29 -0.01 0.63 -0.75 4.63 4.21 1afpA11 ASP 36 HB2 0.15 -0.08 0.19 -0.04 2.71 2.93 1afpA11 ASP 36 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 1afpA11 GLY 37 H -0.94 0.34 0.31 -0.55 8.43 7.60 1afpA11 GLY 37 HA2 -0.30 -0.05 0.38 -0.51 4.01 3.53 1afpA11 GLY 37 HA3 -0.16 0.12 0.68 -0.51 4.01 4.14 1afpA11 ALA 38 H -0.17 0.68 -0.14 -0.55 8.40 8.22 1afpA11 ALA 38 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 1afpA11 ALA 38 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.44 1afpA11 LYS 39 H -0.03 0.01 0.30 -0.55 8.42 8.15 1afpA11 LYS 39 HA -0.00 0.29 0.84 -0.75 4.32 4.69 1afpA11 LYS 39 HB2 -0.01 -0.03 0.24 -0.04 1.87 2.04 1afpA11 LYS 39 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.83 1afpA11 LYS 39 HG2 0.02 0.04 0.25 -0.04 1.46 1.73 1afpA11 LYS 39 HG3 0.02 -0.02 0.19 -0.04 1.46 1.61 1afpA11 LYS 39 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1afpA11 LYS 39 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 1afpA11 LYS 39 HE2 0.01 0.05 -0.21 -0.04 2.99 2.79 1afpA11 LYS 39 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1afpA11 CYS 40 H 0.03 0.61 0.32 -0.55 8.50 8.91 1afpA11 CYS 40 HA 0.03 0.15 0.59 -0.75 4.58 4.59 1afpA11 CYS 40 HB2 0.03 -0.08 -0.25 -0.04 2.97 2.63 1afpA11 CYS 40 HB3 0.03 0.10 -0.04 -0.04 2.97 3.02 1afpA11 GLU 41 H 0.03 0.36 0.16 -0.55 8.60 8.60 1afpA11 GLU 41 HA -0.01 0.14 0.68 -0.75 4.29 4.34 1afpA11 GLU 41 HB2 -0.09 -0.06 -0.03 -0.04 2.09 1.87 1afpA11 GLU 41 HB3 -0.02 0.11 0.04 -0.04 1.99 2.08 1afpA11 GLU 41 HG2 -0.04 0.02 0.01 -0.04 2.34 2.28 1afpA11 GLU 41 HG3 -0.16 -0.14 -0.02 -0.04 2.34 1.98 1afpA11 PHE 42 H -0.04 0.11 -0.08 -0.55 8.34 7.78 1afpA11 PHE 42 HA -0.27 0.28 0.88 -0.75 4.62 4.76 1afpA11 PHE 42 HB2 -1.12 0.09 -0.11 -0.04 3.15 1.96 1afpA11 PHE 42 HB3 -0.36 -0.12 0.12 -0.04 3.06 2.67 1afpA11 PHE 42 HD2 -0.55 0.01 -0.11 -0.04 7.28 6.58 1afpA11 PHE 42 HE2 0.04 0.04 -0.07 -0.04 7.38 7.35 1afpA11 PHE 42 HZ 0.07 0.00 -0.02 -0.04 7.32 7.33 1afpA11 ASP 43 H -0.41 0.22 0.09 -0.55 8.40 7.75 1afpA11 ASP 43 HA -0.78 0.10 0.52 -0.75 4.63 3.72 1afpA11 ASP 43 HB2 -0.18 -0.04 0.19 -0.04 2.71 2.63 1afpA11 ASP 43 HB3 -0.64 -0.15 0.03 -0.04 2.70 1.90 1afpA11 SER 44 H -1.03 0.21 0.03 -0.55 8.46 7.12 1afpA11 SER 44 HA -0.32 0.19 0.61 -0.75 4.49 4.21 1afpA11 SER 44 HB2 0.05 0.02 0.12 -0.04 3.95 4.11 1afpA11 SER 44 HB3 -0.21 0.15 0.03 -0.04 3.93 3.86 1afpA11 TYR 45 H -0.52 -0.12 -0.69 -0.55 8.29 6.41 1afpA11 TYR 45 HA -0.04 0.28 0.87 -0.75 4.56 4.92 1afpA11 TYR 45 HB2 -0.04 -0.01 -0.08 -0.04 3.06 2.89 1afpA11 TYR 45 HB3 -0.03 0.08 0.04 -0.04 2.98 3.02 1afpA11 TYR 45 HD2 -0.04 0.16 -0.41 -0.04 7.15 6.81 1afpA11 TYR 45 HE2 -0.08 0.08 -0.05 -0.04 6.85 6.76 1afpA11 LYS 46 H -0.16 -0.12 -0.01 -0.55 8.42 7.57 1afpA11 LYS 46 HA 0.00 0.28 0.89 -0.75 4.32 4.74 1afpA11 LYS 46 HB2 -0.06 -0.18 0.10 -0.04 1.87 1.69 1afpA11 LYS 46 HB3 -0.01 0.08 0.02 -0.04 1.79 1.83 1afpA11 LYS 46 HG2 0.06 0.25 -0.48 -0.04 1.46 1.25 1afpA11 LYS 46 HG3 0.09 -0.10 -0.19 -0.04 1.46 1.21 1afpA11 LYS 46 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.62 1afpA11 LYS 46 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1afpA11 LYS 46 HE2 0.05 0.08 -0.06 -0.04 2.99 3.02 1afpA11 LYS 46 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 1afpA11 GLY 47 H -0.31 -0.06 0.26 -0.55 8.43 7.78 1afpA11 GLY 47 HA2 -0.56 0.10 0.35 -0.51 4.01 3.38 1afpA11 GLY 47 HA3 -0.08 0.22 0.89 -0.51 4.01 4.53 1afpA11 LYS 48 H -0.22 -0.22 0.16 -0.55 8.42 7.59 1afpA11 LYS 48 HA -0.01 0.25 0.61 -0.75 4.32 4.41 1afpA11 LYS 48 HB2 -0.24 -0.08 0.09 -0.04 1.87 1.59 1afpA11 LYS 48 HB3 -0.16 -0.00 0.14 -0.04 1.79 1.73 1afpA11 LYS 48 HG2 0.04 0.08 -0.17 -0.04 1.46 1.37 1afpA11 LYS 48 HG3 -0.06 -0.07 -0.05 -0.04 1.46 1.24 1afpA11 LYS 48 HD2 0.03 0.08 -0.01 -0.04 1.69 1.75 1afpA11 LYS 48 HD3 0.19 0.02 -0.06 -0.04 1.68 1.79 1afpA11 LYS 48 HE2 -0.31 -0.06 -0.02 -0.04 2.99 2.57 1afpA11 LYS 48 HE3 -0.27 0.05 -0.04 -0.04 2.99 2.69 1afpA11 CYS 49 H -0.08 0.18 0.04 -0.55 8.50 8.09 1afpA11 CYS 49 HA -0.02 0.19 0.78 -0.75 4.58 4.77 1afpA11 CYS 49 HB2 0.04 -0.05 0.10 -0.04 2.97 3.02 1afpA11 CYS 49 HB3 0.03 -0.01 -0.08 -0.04 2.97 2.87 1afpA11 TYR 50 H 0.22 0.20 0.08 -0.55 8.29 8.24 1afpA11 TYR 50 HA -0.05 0.02 0.40 -0.75 4.56 4.17 1afpA11 TYR 50 HB2 -0.08 0.02 0.25 -0.04 3.06 3.21 1afpA11 TYR 50 HB3 -0.05 0.04 0.05 -0.04 2.98 2.98 1afpA11 TYR 50 HD2 -0.11 0.03 0.03 -0.04 7.15 7.06 1afpA11 TYR 50 HE2 -0.09 -0.05 0.00 -0.04 6.85 6.68 1afpA11 CYS 51 H -0.02 0.19 0.17 -0.55 8.50 8.30 1afpA11 CYS 51 HA 0.03 0.25 0.68 -0.75 4.58 4.79 1afpA11 CYS 51 HB2 0.00 0.16 0.02 -0.04 2.97 3.12 1afpA11 CYS 51 HB3 0.02 -0.11 -0.03 -0.04 2.97 2.81