============================================================================= 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 11 1.000 -6.611 -11.197 -6.556 -99.200 -91.000 TYR 36 0.840 1.811 -8.074 4.401 -99.200 -91.000 PHE 45 1.000 5.826 -0.051 -6.760 -99.200 -91.000 TYR 47 0.840 -0.640 -1.425 -2.053 -99.200 -91.000 PHE 49 1.000 -1.143 -9.311 -2.263 -99.200 -91.000 PHE 51 1.000 0.897 -16.800 0.735 -99.200 -91.000 TYR 78 0.840 -1.542 3.833 2.710 -99.200 -91.000 TYR 86 0.840 2.818 -11.520 -6.187 -99.200 -91.000 PHE 95 1.000 1.465 -7.921 -5.464 -99.200 -91.000 PHE 112 1.000 -1.044 9.330 -24.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2apnA12 MET 1 HA 0.00 -0.07 0.17 -0.75 4.52 3.86 2apnA12 MET 1 HB2 0.00 0.07 0.01 -0.04 2.15 2.19 2apnA12 MET 1 HB3 0.00 -0.14 0.13 -0.04 2.03 1.98 2apnA12 MET 1 HG2 0.00 -0.01 0.06 -0.04 2.63 2.64 2apnA12 MET 1 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2apnA12 MET 1 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 2apnA12 ILE 2 H 0.00 0.03 0.08 -0.55 8.25 7.82 2apnA12 ILE 2 HA 0.01 0.17 0.80 -0.75 4.18 4.40 2apnA12 ILE 2 HB 0.01 0.04 0.18 -0.04 1.89 2.07 2apnA12 ILE 2 HG12 0.00 -0.01 0.10 -0.04 1.49 1.54 2apnA12 ILE 2 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 2apnA12 ILE 2 HG23 0.01 0.04 0.17 -0.04 0.93 1.11 2apnA12 ILE 2 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 2apnA12 ASP 3 H 0.01 0.20 0.22 -0.55 8.40 8.28 2apnA12 ASP 3 HA 0.01 0.05 0.32 -0.75 4.63 4.25 2apnA12 ASP 3 HB2 0.01 -0.04 -0.38 -0.04 2.71 2.25 2apnA12 ASP 3 HB3 0.01 0.09 0.27 -0.04 2.70 3.02 2apnA12 ASP 4 H 0.01 -0.09 -0.04 -0.55 8.40 7.73 2apnA12 ASP 4 HA 0.01 0.22 0.90 -0.75 4.63 5.00 2apnA12 ASP 4 HB2 0.01 0.10 -0.09 -0.04 2.71 2.69 2apnA12 ASP 4 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 2apnA12 MET 5 H 0.01 -0.03 0.22 -0.55 8.47 8.13 2apnA12 MET 5 HA 0.03 0.50 1.08 -0.75 4.52 5.37 2apnA12 MET 5 HB2 0.03 -0.21 0.22 -0.04 2.15 2.15 2apnA12 MET 5 HB3 0.03 0.10 -0.01 -0.04 2.03 2.11 2apnA12 MET 5 HG2 0.02 0.06 0.02 -0.04 2.63 2.68 2apnA12 MET 5 HG3 0.01 -0.08 0.14 -0.04 2.56 2.59 2apnA12 MET 5 HE3 0.01 -0.01 0.03 -0.04 2.10 2.08 2apnA12 ALA 6 H 0.04 -0.06 0.26 -0.55 8.40 8.09 2apnA12 ALA 6 HA 0.03 -0.02 0.37 -0.75 4.34 3.96 2apnA12 ALA 6 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2apnA12 VAL 7 H 0.03 0.04 -0.08 -0.55 8.24 7.68 2apnA12 VAL 7 HA 0.01 0.24 0.90 -0.75 4.13 4.53 2apnA12 VAL 7 HB 0.01 -0.03 -0.05 -0.04 2.12 2.01 2apnA12 VAL 7 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2apnA12 VAL 7 HG23 0.02 -0.02 -0.44 -0.04 0.95 0.46 2apnA12 PRO 8 HA 0.01 0.18 0.74 -0.51 4.44 4.86 2apnA12 PRO 8 HB2 0.00 -0.11 0.12 -0.04 2.28 2.25 2apnA12 PRO 8 HB3 0.01 0.11 0.02 -0.04 2.02 2.12 2apnA12 PRO 8 HG2 0.00 0.05 -0.01 -0.04 2.03 2.04 2apnA12 PRO 8 HG3 0.00 0.06 -0.03 -0.04 2.03 2.02 2apnA12 PRO 8 HD2 0.03 0.11 -0.09 -0.04 3.68 3.69 2apnA12 PRO 8 HD3 0.01 0.13 0.02 -0.04 3.65 3.77 2apnA12 LEU 9 H -0.00 0.07 -0.09 -0.55 8.37 7.80 2apnA12 LEU 9 HA 0.01 0.10 0.27 -0.75 4.35 3.98 2apnA12 LEU 9 HB2 -0.06 0.09 -0.15 -0.04 1.64 1.49 2apnA12 LEU 9 HB3 -0.03 -0.08 -0.08 -0.04 1.64 1.41 2apnA12 LEU 9 HG -0.04 -0.09 -0.29 -0.04 1.64 1.18 2apnA12 LEU 9 HD13 0.04 -0.06 -0.71 -0.04 0.93 0.16 2apnA12 LEU 9 HD23 -0.07 0.07 0.03 -0.04 0.89 0.87 2apnA12 THR 10 H 0.03 0.43 0.10 -0.55 8.28 8.29 2apnA12 THR 10 HA 0.07 0.06 0.83 -0.75 4.39 4.59 2apnA12 THR 10 HB -0.01 0.07 0.22 -0.04 4.32 4.55 2apnA12 THR 10 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 2apnA12 PHE 11 H 0.24 0.13 0.13 -0.55 8.34 8.29 2apnA12 PHE 11 HA 0.07 -0.02 0.76 -0.75 4.62 4.67 2apnA12 PHE 11 HB2 0.23 -0.16 0.03 -0.04 3.15 3.20 2apnA12 PHE 11 HB3 0.22 0.03 -0.02 -0.04 3.06 3.25 2apnA12 PHE 11 HD2 0.14 -0.15 -0.05 -0.04 7.28 7.18 2apnA12 PHE 11 HE2 0.09 -0.01 0.00 -0.04 7.38 7.42 2apnA12 PHE 11 HZ 0.08 -0.40 0.16 -0.04 7.32 7.12 2apnA12 THR 12 H 0.36 0.03 0.16 -0.55 8.28 8.28 2apnA12 THR 12 HA -0.06 0.26 0.67 -0.75 4.39 4.50 2apnA12 THR 12 HB 0.09 0.29 0.41 -0.04 4.32 5.07 2apnA12 THR 12 HG23 0.24 -0.07 0.22 -0.04 1.22 1.56 2apnA12 ASP 13 H 0.06 0.16 0.26 -0.55 8.40 8.33 2apnA12 ASP 13 HA 0.08 0.22 0.81 -0.75 4.63 4.98 2apnA12 ASP 13 HB2 0.05 -0.02 0.18 -0.04 2.71 2.89 2apnA12 ASP 13 HB3 0.05 0.06 0.07 -0.04 2.70 2.84 2apnA12 ALA 14 H 0.14 0.13 0.20 -0.55 8.40 8.33 2apnA12 ALA 14 HA 0.10 0.14 0.47 -0.75 4.34 4.29 2apnA12 ALA 14 HB3 0.12 0.05 0.19 -0.04 1.41 1.74 2apnA12 ALA 15 H 0.34 0.05 -0.24 -0.55 8.40 8.01 2apnA12 ALA 15 HA 0.26 0.10 0.28 -0.75 4.34 4.22 2apnA12 ALA 15 HB3 0.38 0.03 -0.07 -0.04 1.41 1.70 2apnA12 ALA 16 H 0.44 0.19 -0.77 -0.55 8.40 7.72 2apnA12 ALA 16 HA 0.07 0.05 0.42 -0.75 4.34 4.12 2apnA12 ALA 16 HB3 0.39 0.05 0.16 -0.04 1.41 1.96 2apnA12 ASN 17 H 0.13 0.29 -0.05 -0.55 8.53 8.36 2apnA12 ASN 17 HA 0.03 0.04 0.33 -0.75 4.76 4.40 2apnA12 ASN 17 HB2 0.05 0.05 0.26 -0.04 2.88 3.20 2apnA12 ASN 17 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 2apnA12 ASN 17 HD21 0.11 0.37 0.08 -0.04 7.03 7.54 2apnA12 ASN 17 HD22 0.06 -0.00 -0.13 -0.04 7.74 7.63 2apnA12 LYS 18 H -0.02 0.72 -0.18 -0.55 8.42 8.38 2apnA12 LYS 18 HA -0.14 0.03 0.30 -0.75 4.32 3.75 2apnA12 LYS 18 HB2 -0.46 -0.07 -0.01 -0.04 1.87 1.29 2apnA12 LYS 18 HB3 -0.29 0.14 0.03 -0.04 1.79 1.62 2apnA12 LYS 18 HG2 -0.21 -0.01 -0.00 -0.04 1.46 1.19 2apnA12 LYS 18 HG3 -0.96 -0.02 -0.07 -0.04 1.46 0.36 2apnA12 LYS 18 HD2 0.00 0.09 -0.25 -0.04 1.69 1.50 2apnA12 LYS 18 HD3 0.39 -0.03 -0.57 -0.04 1.68 1.43 2apnA12 LYS 18 HE2 -0.29 -0.02 -0.10 -0.04 2.99 2.54 2apnA12 LYS 18 HE3 -0.01 -0.03 -0.20 -0.04 2.99 2.71 2apnA12 VAL 19 H 0.02 0.28 -0.68 -0.55 8.24 7.31 2apnA12 VAL 19 HA -0.01 0.09 0.53 -0.75 4.13 3.98 2apnA12 VAL 19 HB 0.08 0.07 0.18 -0.04 2.12 2.41 2apnA12 VAL 19 HG13 0.19 -0.01 -0.24 -0.04 0.97 0.87 2apnA12 VAL 19 HG23 0.22 -0.00 -0.07 -0.04 0.95 1.06 2apnA12 LYS 20 H 0.01 0.56 0.11 -0.55 8.42 8.55 2apnA12 LYS 20 HA -0.04 0.02 0.29 -0.75 4.32 3.83 2apnA12 LYS 20 HB2 -0.01 0.06 0.00 -0.04 1.87 1.88 2apnA12 LYS 20 HB3 0.02 0.03 -0.07 -0.04 1.79 1.73 2apnA12 LYS 20 HG2 0.05 -0.17 -0.25 -0.04 1.46 1.05 2apnA12 LYS 20 HG3 0.01 0.04 0.12 -0.04 1.46 1.59 2apnA12 LYS 20 HD2 0.02 0.05 -0.11 -0.04 1.69 1.61 2apnA12 LYS 20 HD3 0.03 -0.09 -0.12 -0.04 1.68 1.45 2apnA12 LYS 20 HE2 -0.02 0.12 -0.27 -0.04 2.99 2.78 2apnA12 LYS 20 HE3 -0.02 0.01 -0.42 -0.04 2.99 2.53 2apnA12 SER 21 H -0.08 0.33 -0.80 -0.55 8.46 7.36 2apnA12 SER 21 HA -0.06 0.14 0.66 -0.75 4.49 4.47 2apnA12 SER 21 HB2 -0.05 -0.02 0.03 -0.04 3.95 3.87 2apnA12 SER 21 HB3 -0.09 0.00 0.01 -0.04 3.93 3.81 2apnA12 LEU 22 H -0.23 0.35 -0.07 -0.55 8.37 7.87 2apnA12 LEU 22 HA -0.16 0.15 0.63 -0.75 4.35 4.22 2apnA12 LEU 22 HB2 -0.19 -0.01 0.10 -0.04 1.64 1.50 2apnA12 LEU 22 HB3 -0.25 0.12 0.17 -0.04 1.64 1.64 2apnA12 LEU 22 HG -0.42 -0.02 0.01 -0.04 1.64 1.16 2apnA12 LEU 22 HD13 -1.72 0.03 0.14 -0.04 0.93 -0.66 2apnA12 LEU 22 HD23 -0.37 -0.02 -0.28 -0.04 0.89 0.18 2apnA12 ILE 23 H -0.32 0.65 -0.07 -0.55 8.25 7.95 2apnA12 ILE 23 HA -0.24 0.11 0.49 -0.75 4.18 3.78 2apnA12 ILE 23 HB -0.10 -0.21 -0.00 -0.04 1.89 1.54 2apnA12 ILE 23 HG12 -0.09 -0.04 -0.42 -0.04 1.49 0.90 2apnA12 ILE 23 HG13 -0.15 -0.07 0.04 -0.04 1.21 0.99 2apnA12 ILE 23 HG23 -0.37 -0.02 -0.10 -0.04 0.93 0.40 2apnA12 ILE 23 HD13 -0.05 0.03 -0.09 -0.04 0.88 0.73 2apnA12 SER 24 H -0.11 0.32 -0.31 -0.55 8.46 7.82 2apnA12 SER 24 HA -0.05 -0.02 0.29 -0.75 4.49 3.96 2apnA12 SER 24 HB2 -0.06 0.32 0.17 -0.04 3.95 4.34 2apnA12 SER 24 HB3 -0.04 0.01 -0.02 -0.04 3.93 3.84 2apnA12 GLU 25 H -0.10 0.04 -1.05 -0.55 8.60 6.94 2apnA12 GLU 25 HA -0.05 0.11 0.51 -0.75 4.29 4.10 2apnA12 GLU 25 HB2 -0.10 0.08 0.18 -0.04 2.09 2.21 2apnA12 GLU 25 HB3 -0.07 -0.01 -0.01 -0.04 1.99 1.86 2apnA12 GLU 25 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 2apnA12 GLU 25 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 2apnA12 GLU 26 H -0.09 0.31 -0.36 -0.55 8.60 7.92 2apnA12 GLU 26 HA -0.04 0.12 0.60 -0.75 4.29 4.21 2apnA12 GLU 26 HB2 -0.06 -0.04 0.20 -0.04 2.09 2.15 2apnA12 GLU 26 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.00 2apnA12 GLU 26 HG2 -0.10 0.22 0.09 -0.04 2.34 2.50 2apnA12 GLU 26 HG3 -0.13 -0.14 0.07 -0.04 2.34 2.09 2apnA12 GLU 27 H -0.04 0.20 -0.46 -0.55 8.60 7.76 2apnA12 GLU 27 HA -0.02 0.08 0.18 -0.75 4.29 3.77 2apnA12 GLU 27 HB2 -0.02 0.04 -0.49 -0.04 2.09 1.58 2apnA12 GLU 27 HB3 -0.02 0.03 0.23 -0.04 1.99 2.19 2apnA12 GLU 27 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 2apnA12 GLU 27 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2apnA12 ASN 28 H -0.03 0.10 -0.31 -0.55 8.53 7.74 2apnA12 ASN 28 HA -0.01 0.12 0.31 -0.75 4.76 4.42 2apnA12 ASN 28 HB2 -0.02 -0.31 0.06 -0.04 2.88 2.58 2apnA12 ASN 28 HB3 -0.00 0.03 0.01 -0.04 2.79 2.79 2apnA12 ASN 28 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 2apnA12 ASN 28 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.73 2apnA12 THR 29 H -0.02 -0.03 -0.15 -0.55 8.28 7.54 2apnA12 THR 29 HA -0.01 0.10 0.24 -0.75 4.39 3.97 2apnA12 THR 29 HB -0.01 0.26 0.40 -0.04 4.32 4.94 2apnA12 THR 29 HG23 -0.00 -0.07 -0.38 -0.04 1.22 0.73 2apnA12 ASP 30 H -0.01 0.04 -0.13 -0.55 8.40 7.76 2apnA12 ASP 30 HA -0.01 0.03 0.34 -0.75 4.63 4.24 2apnA12 ASP 30 HB2 0.00 -0.04 -0.36 -0.04 2.71 2.27 2apnA12 ASP 30 HB3 0.01 0.01 0.19 -0.04 2.70 2.86 2apnA12 LEU 31 H -0.01 -0.01 0.02 -0.55 8.37 7.82 2apnA12 LEU 31 HA 0.03 0.07 0.25 -0.75 4.35 3.95 2apnA12 LEU 31 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.54 2apnA12 LEU 31 HB3 0.10 0.01 -0.25 -0.04 1.64 1.46 2apnA12 LEU 31 HG 0.12 0.07 -0.09 -0.04 1.64 1.69 2apnA12 LEU 31 HD13 0.08 0.09 -0.46 -0.04 0.93 0.60 2apnA12 LEU 31 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 2apnA12 LYS 32 H 0.05 0.12 -0.26 -0.55 8.42 7.78 2apnA12 LYS 32 HA 0.04 -0.11 1.00 -0.75 4.32 4.49 2apnA12 LYS 32 HB2 -0.00 0.07 0.01 -0.04 1.87 1.90 2apnA12 LYS 32 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 2apnA12 LYS 32 HG2 0.02 -0.26 0.04 -0.04 1.46 1.21 2apnA12 LYS 32 HG3 0.01 0.11 -0.08 -0.04 1.46 1.45 2apnA12 LYS 32 HD2 0.02 -0.04 -0.28 -0.04 1.69 1.35 2apnA12 LYS 32 HD3 0.01 0.08 -0.01 -0.04 1.68 1.72 2apnA12 LYS 32 HE2 0.01 0.02 -0.06 -0.04 2.99 2.91 2apnA12 LYS 32 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.82 2apnA12 LEU 33 H 0.01 0.05 0.11 -0.55 8.37 7.99 2apnA12 LEU 33 HA -0.07 0.24 0.62 -0.75 4.35 4.39 2apnA12 LEU 33 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.57 2apnA12 LEU 33 HB3 -0.23 -0.07 0.03 -0.04 1.64 1.32 2apnA12 LEU 33 HG 0.04 -0.00 -0.09 -0.04 1.64 1.54 2apnA12 LEU 33 HD13 -1.16 -0.02 -0.25 -0.04 0.93 -0.54 2apnA12 LEU 33 HD23 -0.20 -0.03 -0.16 -0.04 0.89 0.45 2apnA12 ARG 34 H -0.24 0.54 0.33 -0.55 8.46 8.54 2apnA12 ARG 34 HA -0.17 0.52 1.05 -0.75 4.34 5.00 2apnA12 ARG 34 HB2 -0.06 0.08 -0.07 -0.04 1.90 1.80 2apnA12 ARG 34 HB3 -0.06 -0.16 0.10 -0.04 1.80 1.64 2apnA12 ARG 34 HG2 -0.03 0.17 -0.04 -0.04 1.67 1.73 2apnA12 ARG 34 HG3 -0.04 -0.02 -0.08 -0.04 1.67 1.49 2apnA12 ARG 34 HD2 -0.06 -0.07 -0.07 -0.04 3.22 2.99 2apnA12 ARG 34 HD3 -0.04 -0.08 -0.03 -0.04 3.22 3.03 2apnA12 VAL 35 H -0.37 0.14 -0.03 -0.55 8.24 7.43 2apnA12 VAL 35 HA -0.53 0.28 0.63 -0.75 4.13 3.75 2apnA12 VAL 35 HB -0.25 -0.09 -0.05 -0.04 2.12 1.70 2apnA12 VAL 35 HG13 0.08 0.05 -0.16 -0.04 0.97 0.90 2apnA12 VAL 35 HG23 -1.35 -0.00 -0.11 -0.04 0.95 -0.56 2apnA12 TYR 36 H -0.46 0.54 0.27 -0.55 8.29 8.09 2apnA12 TYR 36 HA -0.02 0.06 0.76 -0.75 4.56 4.60 2apnA12 TYR 36 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 2apnA12 TYR 36 HB3 -0.04 0.07 0.04 -0.04 2.98 3.00 2apnA12 TYR 36 HD2 -0.05 0.06 -0.27 -0.04 7.15 6.85 2apnA12 TYR 36 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.56 2apnA12 ILE 37 H 0.12 0.22 0.12 -0.55 8.25 8.16 2apnA12 ILE 37 HA 0.06 0.02 0.81 -0.75 4.18 4.32 2apnA12 ILE 37 HB -0.10 0.05 0.15 -0.04 1.89 1.95 2apnA12 ILE 37 HG12 -0.15 -0.13 -0.18 -0.04 1.49 0.99 2apnA12 ILE 37 HG13 -0.75 0.12 -0.18 -0.04 1.21 0.36 2apnA12 ILE 37 HG23 -0.14 0.01 -0.17 -0.04 0.93 0.59 2apnA12 ILE 37 HD13 -0.03 0.02 -0.10 -0.04 0.88 0.73 2apnA12 THR 38 H -0.08 -0.07 0.33 -0.55 8.28 7.91 2apnA12 THR 38 HA 0.03 0.32 0.96 -0.75 4.39 4.94 2apnA12 THR 38 HB -0.06 -0.13 0.05 -0.04 4.32 4.13 2apnA12 THR 38 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 2apnA12 GLY 39 H -0.25 -0.29 0.29 -0.55 8.43 7.63 2apnA12 GLY 39 HA2 -0.22 -0.47 0.50 -0.51 4.01 3.31 2apnA12 GLY 39 HA3 -0.05 0.51 0.55 -0.51 4.01 4.51 2apnA12 GLY 40 H 0.19 0.14 -0.04 -0.55 8.43 8.18 2apnA12 GLY 40 HA2 0.13 0.25 0.71 -0.51 4.01 4.59 2apnA12 GLY 40 HA3 0.35 0.02 0.38 -0.51 4.01 4.25 2apnA12 GLY 41 H 0.04 0.25 -0.45 -0.55 8.43 7.73 2apnA12 GLY 41 HA2 0.03 0.09 0.35 -0.51 4.01 3.96 2apnA12 GLY 41 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 2apnA12 CYS 42 H 0.04 0.08 -0.56 -0.55 8.50 7.50 2apnA12 CYS 42 HA 0.02 0.24 0.87 -0.75 4.58 4.96 2apnA12 CYS 42 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.93 2apnA12 CYS 42 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 2apnA12 SER 43 H 0.04 -0.16 -0.03 -0.55 8.46 7.76 2apnA12 SER 43 HA 0.02 0.36 0.83 -0.75 4.49 4.95 2apnA12 SER 43 HB2 -0.06 0.07 -0.07 -0.04 3.95 3.85 2apnA12 SER 43 HB3 -0.03 -0.12 0.02 -0.04 3.93 3.76 2apnA12 GLY 44 H 0.06 0.36 -0.00 -0.55 8.43 8.29 2apnA12 GLY 44 HA2 -0.09 -0.13 0.92 -0.51 4.01 4.20 2apnA12 GLY 44 HA3 0.02 0.15 0.29 -0.51 4.01 3.96 2apnA12 PHE 45 H 0.09 -0.09 0.13 -0.55 8.34 7.91 2apnA12 PHE 45 HA 0.02 0.24 0.72 -0.75 4.62 4.85 2apnA12 PHE 45 HB2 -0.05 0.30 0.29 -0.04 3.15 3.64 2apnA12 PHE 45 HB3 -0.05 -0.01 -0.10 -0.04 3.06 2.86 2apnA12 PHE 45 HD2 -0.10 -0.14 0.03 -0.04 7.28 7.04 2apnA12 PHE 45 HE2 -0.06 0.00 -0.00 -0.04 7.38 7.28 2apnA12 PHE 45 HZ -0.05 0.07 -0.01 -0.04 7.32 7.29 2apnA12 GLN 46 H -0.57 -0.28 0.12 -0.55 8.47 7.21 2apnA12 GLN 46 HA -0.59 0.27 0.83 -0.75 4.36 4.12 2apnA12 GLN 46 HB2 -0.45 -0.15 -0.02 -0.04 2.15 1.49 2apnA12 GLN 46 HB3 -0.18 0.09 -0.15 -0.04 2.02 1.73 2apnA12 GLN 46 HG2 -0.43 0.19 0.01 -0.04 2.40 2.13 2apnA12 GLN 46 HG3 -1.39 -0.06 -0.15 -0.04 2.39 0.76 2apnA12 GLN 46 HE21 -0.48 -0.27 -0.36 -0.04 6.97 5.82 2apnA12 GLN 46 HE22 -0.05 0.07 -0.07 -0.04 7.69 7.60 2apnA12 TYR 47 H -0.33 -0.22 0.16 -0.55 8.29 7.34 2apnA12 TYR 47 HA -0.02 -0.29 0.62 -0.75 4.56 4.11 2apnA12 TYR 47 HB2 0.33 0.26 0.21 -0.04 3.06 3.82 2apnA12 TYR 47 HB3 0.09 0.13 0.06 -0.04 2.98 3.22 2apnA12 TYR 47 HD2 -0.03 0.17 -0.45 -0.04 7.15 6.80 2apnA12 TYR 47 HE2 0.10 0.04 -0.29 -0.04 6.85 6.65 2apnA12 GLY 48 H -0.17 0.02 0.02 -0.55 8.43 7.75 2apnA12 GLY 48 HA2 -0.19 0.10 0.43 -0.51 4.01 3.83 2apnA12 GLY 48 HA3 -0.65 0.06 0.24 -0.51 4.01 3.15 2apnA12 PHE 49 H -0.09 0.18 0.16 -0.55 8.34 8.03 2apnA12 PHE 49 HA -0.35 0.11 0.76 -0.75 4.62 4.38 2apnA12 PHE 49 HB2 -0.32 0.01 0.07 -0.04 3.15 2.88 2apnA12 PHE 49 HB3 -0.35 0.00 -0.14 -0.04 3.06 2.53 2apnA12 PHE 49 HD2 -0.23 -0.03 -0.45 -0.04 7.28 6.53 2apnA12 PHE 49 HE2 0.00 -0.01 -0.13 -0.04 7.38 7.20 2apnA12 PHE 49 HZ 0.18 -0.03 -0.13 -0.04 7.32 7.31 2apnA12 THR 50 H -0.14 0.24 0.08 -0.55 8.28 7.90 2apnA12 THR 50 HA -0.50 0.20 0.84 -0.75 4.39 4.18 2apnA12 THR 50 HB 0.12 0.02 -0.16 -0.04 4.32 4.26 2apnA12 THR 50 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.08 2apnA12 PHE 51 H -0.25 0.22 0.06 -0.55 8.34 7.82 2apnA12 PHE 51 HA -0.02 0.21 0.78 -0.75 4.62 4.83 2apnA12 PHE 51 HB2 -0.01 0.03 0.14 -0.04 3.15 3.27 2apnA12 PHE 51 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.85 2apnA12 PHE 51 HD2 -0.01 0.00 -0.11 -0.04 7.28 7.11 2apnA12 PHE 51 HE2 -0.03 -0.00 -0.15 -0.04 7.38 7.16 2apnA12 PHE 51 HZ -0.08 0.03 -0.12 -0.04 7.32 7.11 2apnA12 ASP 52 H 0.02 0.84 0.18 -0.55 8.40 8.89 2apnA12 ASP 52 HA 0.03 0.11 0.99 -0.75 4.63 5.01 2apnA12 ASP 52 HB2 -0.01 -0.11 0.01 -0.04 2.71 2.56 2apnA12 ASP 52 HB3 -0.03 0.00 -0.11 -0.04 2.70 2.52 2apnA12 GLU 53 H 0.03 0.21 0.11 -0.55 8.60 8.40 2apnA12 GLU 53 HA 0.02 0.10 0.45 -0.75 4.29 4.11 2apnA12 GLU 53 HB2 0.02 -0.04 0.09 -0.04 2.09 2.11 2apnA12 GLU 53 HB3 0.01 0.08 -0.08 -0.04 1.99 1.97 2apnA12 GLU 53 HG2 0.02 0.07 -0.13 -0.04 2.34 2.25 2apnA12 GLU 53 HG3 0.01 -0.11 -0.15 -0.04 2.34 2.04 2apnA12 LYS 54 H 0.00 -0.10 -0.35 -0.55 8.42 7.42 2apnA12 LYS 54 HA -0.00 0.12 0.33 -0.75 4.32 4.01 2apnA12 LYS 54 HB2 -0.01 -0.13 0.13 -0.04 1.87 1.82 2apnA12 LYS 54 HB3 -0.01 0.07 0.08 -0.04 1.79 1.88 2apnA12 LYS 54 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 2apnA12 LYS 54 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 2apnA12 LYS 54 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 2apnA12 LYS 54 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 2apnA12 LYS 54 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2apnA12 LYS 54 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2apnA12 VAL 55 H -0.01 -0.10 0.02 -0.55 8.24 7.60 2apnA12 VAL 55 HA -0.01 0.13 0.17 -0.75 4.13 3.66 2apnA12 VAL 55 HB -0.00 0.48 0.38 -0.04 2.12 2.93 2apnA12 VAL 55 HG13 -0.00 -0.06 -0.40 -0.04 0.97 0.46 2apnA12 VAL 55 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 2apnA12 ASN 56 H -0.01 -0.10 0.04 -0.55 8.53 7.91 2apnA12 ASN 56 HA -0.02 -0.08 0.33 -0.75 4.76 4.24 2apnA12 ASN 56 HB2 -0.02 0.24 -0.27 -0.04 2.88 2.79 2apnA12 ASN 56 HB3 -0.02 -0.01 -0.14 -0.04 2.79 2.58 2apnA12 ASN 56 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 2apnA12 ASN 56 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.61 2apnA12 ASP 57 H -0.01 0.04 -0.01 -0.55 8.40 7.87 2apnA12 ASP 57 HA -0.00 0.16 0.27 -0.75 4.63 4.30 2apnA12 ASP 57 HB2 -0.00 0.06 -0.02 -0.04 2.71 2.71 2apnA12 ASP 57 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 2apnA12 GLY 58 H -0.01 -0.00 -0.23 -0.55 8.43 7.65 2apnA12 GLY 58 HA2 -0.00 0.16 0.57 -0.51 4.01 4.23 2apnA12 GLY 58 HA3 -0.00 -0.05 0.35 -0.51 4.01 3.79 2apnA12 ASP 59 H -0.01 0.68 -0.58 -0.55 8.40 7.95 2apnA12 ASP 59 HA -0.01 -0.06 0.75 -0.75 4.63 4.55 2apnA12 ASP 59 HB2 -0.02 -0.21 -0.33 -0.04 2.71 2.11 2apnA12 ASP 59 HB3 -0.02 0.42 0.06 -0.04 2.70 3.12 2apnA12 LEU 60 H -0.01 0.04 0.13 -0.55 8.37 7.99 2apnA12 LEU 60 HA -0.00 0.11 0.43 -0.75 4.35 4.14 2apnA12 LEU 60 HB2 -0.00 -0.09 0.05 -0.04 1.64 1.55 2apnA12 LEU 60 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 2apnA12 LEU 60 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 2apnA12 LEU 60 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2apnA12 LEU 60 HD23 0.00 0.01 -0.04 -0.04 0.89 0.83 2apnA12 THR 61 H 0.00 0.21 0.21 -0.55 8.28 8.16 2apnA12 THR 61 HA -0.01 0.09 1.31 -0.75 4.39 5.03 2apnA12 THR 61 HB -0.00 0.02 -0.01 -0.04 4.32 4.28 2apnA12 THR 61 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.12 2apnA12 ILE 62 H 0.02 0.66 0.28 -0.55 8.25 8.65 2apnA12 ILE 62 HA 0.05 -0.14 1.07 -0.75 4.18 4.40 2apnA12 ILE 62 HB 0.15 0.12 0.03 -0.04 1.89 2.16 2apnA12 ILE 62 HG12 0.05 -0.02 0.01 -0.04 1.49 1.49 2apnA12 ILE 62 HG13 0.11 0.08 -0.03 -0.04 1.21 1.32 2apnA12 ILE 62 HG23 0.05 0.05 0.02 -0.04 0.93 1.02 2apnA12 ILE 62 HD13 0.01 0.02 -0.23 -0.04 0.88 0.64 2apnA12 GLU 63 H 0.06 -0.02 0.26 -0.55 8.60 8.35 2apnA12 GLU 63 HA 0.07 0.05 0.58 -0.75 4.29 4.23 2apnA12 GLU 63 HB2 0.04 -0.00 0.17 -0.04 2.09 2.26 2apnA12 GLU 63 HB3 0.06 -0.03 0.06 -0.04 1.99 2.03 2apnA12 GLU 63 HG2 0.07 0.20 0.19 -0.04 2.34 2.75 2apnA12 GLU 63 HG3 0.04 0.01 0.11 -0.04 2.34 2.47 2apnA12 LYS 64 H 0.11 0.75 0.36 -0.55 8.42 9.08 2apnA12 LYS 64 HA 0.53 0.20 0.87 -0.75 4.32 5.17 2apnA12 LYS 64 HB2 0.09 0.04 -0.30 -0.04 1.87 1.66 2apnA12 LYS 64 HB3 0.11 -0.19 -0.28 -0.04 1.79 1.38 2apnA12 LYS 64 HG2 0.14 -0.11 0.00 -0.04 1.46 1.46 2apnA12 LYS 64 HG3 0.46 -0.04 0.12 -0.04 1.46 1.95 2apnA12 LYS 64 HD2 -0.07 0.01 -0.15 -0.04 1.69 1.43 2apnA12 LYS 64 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 2apnA12 LYS 64 HE2 -0.86 -0.10 -0.32 -0.04 2.99 1.67 2apnA12 LYS 64 HE3 -1.13 0.09 -0.12 -0.04 2.99 1.78 2apnA12 SER 65 H 0.42 0.13 0.16 -0.55 8.46 8.62 2apnA12 SER 65 HA 0.07 0.12 0.36 -0.75 4.49 4.29 2apnA12 SER 65 HB2 0.19 -0.03 0.25 -0.04 3.95 4.32 2apnA12 SER 65 HB3 0.12 0.00 -0.02 -0.04 3.93 3.99 2apnA12 GLY 66 H 0.12 -0.15 -0.36 -0.55 8.43 7.50 2apnA12 GLY 66 HA2 0.04 0.29 0.84 -0.51 4.01 4.67 2apnA12 GLY 66 HA3 0.05 -0.04 0.24 -0.51 4.01 3.75 2apnA12 VAL 67 H 0.09 -0.05 -0.22 -0.55 8.24 7.51 2apnA12 VAL 67 HA 0.04 0.26 0.56 -0.75 4.13 4.24 2apnA12 VAL 67 HB 0.03 0.35 0.31 -0.04 2.12 2.77 2apnA12 VAL 67 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.66 2apnA12 VAL 67 HG23 0.05 -0.06 -0.09 -0.04 0.95 0.81 2apnA12 GLN 68 H 0.03 0.28 0.23 -0.55 8.47 8.46 2apnA12 GLN 68 HA 0.05 -0.04 1.03 -0.75 4.36 4.65 2apnA12 GLN 68 HB2 0.03 0.05 -0.01 -0.04 2.15 2.17 2apnA12 GLN 68 HB3 0.02 0.02 -0.02 -0.04 2.02 2.00 2apnA12 GLN 68 HG2 0.01 0.06 -0.11 -0.04 2.40 2.32 2apnA12 GLN 68 HG3 0.00 -0.05 -0.40 -0.04 2.39 1.90 2apnA12 GLN 68 HE21 0.03 -0.15 -0.18 -0.04 6.97 6.63 2apnA12 GLN 68 HE22 0.02 -0.01 -0.45 -0.04 7.69 7.22 2apnA12 LEU 69 H 0.05 0.57 0.29 -0.55 8.37 8.73 2apnA12 LEU 69 HA -0.10 0.14 0.88 -0.75 4.35 4.51 2apnA12 LEU 69 HB2 -0.13 -0.17 -0.04 -0.04 1.64 1.26 2apnA12 LEU 69 HB3 0.06 0.27 0.15 -0.04 1.64 2.09 2apnA12 LEU 69 HG -0.09 -0.03 -0.22 -0.04 1.64 1.25 2apnA12 LEU 69 HD13 -0.39 0.02 -0.16 -0.04 0.93 0.37 2apnA12 LEU 69 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.54 2apnA12 VAL 70 H -0.13 0.65 0.28 -0.55 8.24 8.49 2apnA12 VAL 70 HA -0.04 0.19 1.04 -0.75 4.13 4.57 2apnA12 VAL 70 HB -0.03 0.23 -0.10 -0.04 2.12 2.19 2apnA12 VAL 70 HG13 -0.03 0.00 -0.38 -0.04 0.97 0.53 2apnA12 VAL 70 HG23 -0.04 -0.05 -0.16 -0.04 0.95 0.66 2apnA12 ILE 71 H -0.05 0.56 0.20 -0.55 8.25 8.41 2apnA12 ILE 71 HA -0.08 0.27 1.05 -0.75 4.18 4.67 2apnA12 ILE 71 HB -0.09 -0.04 -0.04 -0.04 1.89 1.69 2apnA12 ILE 71 HG12 -0.03 0.04 -0.43 -0.04 1.49 1.03 2apnA12 ILE 71 HG13 -0.06 -0.07 -0.20 -0.04 1.21 0.85 2apnA12 ILE 71 HG23 -0.16 -0.03 -0.20 -0.04 0.93 0.50 2apnA12 ILE 71 HD13 -0.03 -0.00 -0.01 -0.04 0.88 0.80 2apnA12 ASP 72 H -0.01 0.40 0.22 -0.55 8.40 8.46 2apnA12 ASP 72 HA -0.01 0.27 0.61 -0.75 4.63 4.75 2apnA12 ASP 72 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 2apnA12 ASP 72 HB3 -0.00 0.12 0.15 -0.04 2.70 2.94 2apnA12 PRO 73 HA 0.02 0.07 0.38 -0.51 4.44 4.40 2apnA12 PRO 73 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 2apnA12 PRO 73 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 2apnA12 PRO 73 HG2 0.00 0.07 0.14 -0.04 2.03 2.21 2apnA12 PRO 73 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2apnA12 PRO 73 HD2 -0.00 0.05 0.32 -0.04 3.68 4.00 2apnA12 PRO 73 HD3 -0.00 0.29 0.46 -0.04 3.65 4.36 2apnA12 MET 74 H -0.00 0.14 -0.34 -0.55 8.47 7.71 2apnA12 MET 74 HA 0.03 0.13 0.37 -0.75 4.52 4.29 2apnA12 MET 74 HB2 -0.04 0.08 0.08 -0.04 2.15 2.23 2apnA12 MET 74 HB3 -0.05 -0.04 0.08 -0.04 2.03 1.98 2apnA12 MET 74 HG2 -0.18 -0.11 -0.12 -0.04 2.63 2.17 2apnA12 MET 74 HG3 -0.46 0.02 -0.22 -0.04 2.56 1.86 2apnA12 MET 74 HE3 -0.02 0.02 -0.00 -0.04 2.10 2.05 2apnA12 SER 75 H -0.03 0.31 -0.22 -0.55 8.46 7.98 2apnA12 SER 75 HA -0.02 0.07 0.47 -0.75 4.49 4.25 2apnA12 SER 75 HB2 -0.02 0.13 -0.12 -0.04 3.95 3.89 2apnA12 SER 75 HB3 0.03 -0.03 -0.12 -0.04 3.93 3.77 2apnA12 LEU 76 H 0.03 0.39 -0.28 -0.55 8.37 7.96 2apnA12 LEU 76 HA 0.02 -0.04 0.25 -0.75 4.35 3.82 2apnA12 LEU 76 HB2 0.02 -0.01 0.02 -0.04 1.64 1.62 2apnA12 LEU 76 HB3 0.04 0.14 0.23 -0.04 1.64 2.00 2apnA12 LEU 76 HG 0.03 -0.05 -0.23 -0.04 1.64 1.35 2apnA12 LEU 76 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 2apnA12 LEU 76 HD23 0.06 0.07 -0.12 -0.04 0.89 0.86 2apnA12 GLN 77 H 0.16 0.37 -0.39 -0.55 8.47 8.05 2apnA12 GLN 77 HA 0.08 0.12 0.63 -0.75 4.36 4.43 2apnA12 GLN 77 HB2 0.06 0.00 0.08 -0.04 2.15 2.26 2apnA12 GLN 77 HB3 0.12 0.02 0.06 -0.04 2.02 2.18 2apnA12 GLN 77 HG2 0.19 0.05 -0.43 -0.04 2.40 2.16 2apnA12 GLN 77 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.30 2apnA12 GLN 77 HE21 0.24 -0.04 0.00 -0.04 6.97 7.13 2apnA12 GLN 77 HE22 0.12 -0.01 -0.02 -0.04 7.69 7.74 2apnA12 TYR 78 H 0.41 0.19 -0.26 -0.55 8.29 8.08 2apnA12 TYR 78 HA 0.10 0.11 0.59 -0.75 4.56 4.62 2apnA12 TYR 78 HB2 0.24 -0.05 0.18 -0.04 3.06 3.39 2apnA12 TYR 78 HB3 0.37 -0.07 -0.04 -0.04 2.98 3.20 2apnA12 TYR 78 HD2 0.09 -0.07 0.01 -0.04 7.15 7.13 2apnA12 TYR 78 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 2apnA12 LEU 79 H 0.11 0.90 0.03 -0.55 8.37 8.86 2apnA12 LEU 79 HA -0.05 0.14 0.62 -0.75 4.35 4.31 2apnA12 LEU 79 HB2 -0.26 -0.06 -0.04 -0.04 1.64 1.25 2apnA12 LEU 79 HB3 -0.66 -0.05 -0.11 -0.04 1.64 0.78 2apnA12 LEU 79 HG -0.11 -0.05 -0.16 -0.04 1.64 1.28 2apnA12 LEU 79 HD13 -0.11 -0.02 -0.44 -0.04 0.93 0.32 2apnA12 LEU 79 HD23 -0.01 -0.05 -0.20 -0.04 0.89 0.60 2apnA12 ILE 80 H 0.05 0.20 -0.36 -0.55 8.25 7.59 2apnA12 ILE 80 HA 0.02 -0.10 0.38 -0.75 4.18 3.72 2apnA12 ILE 80 HB 0.02 -0.00 -0.00 -0.04 1.89 1.86 2apnA12 ILE 80 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 2apnA12 ILE 80 HG13 0.02 0.02 -0.03 -0.04 1.21 1.18 2apnA12 ILE 80 HG23 0.04 -0.03 0.13 -0.04 0.93 1.03 2apnA12 ILE 80 HD13 0.04 -0.01 -0.45 -0.04 0.88 0.42 2apnA12 GLY 81 H 0.01 -0.02 -0.02 -0.55 8.43 7.85 2apnA12 GLY 81 HA2 0.01 0.15 0.15 -0.51 4.01 3.81 2apnA12 GLY 81 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 2apnA12 GLY 82 H 0.00 0.29 -0.43 -0.55 8.43 7.75 2apnA12 GLY 82 HA2 0.02 0.02 0.71 -0.51 4.01 4.25 2apnA12 GLY 82 HA3 0.02 0.15 0.63 -0.51 4.01 4.29 2apnA12 THR 83 H 0.01 0.59 0.39 -0.55 8.28 8.73 2apnA12 THR 83 HA 0.02 0.39 0.82 -0.75 4.39 4.87 2apnA12 THR 83 HB 0.01 -0.12 0.05 -0.04 4.32 4.22 2apnA12 THR 83 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 2apnA12 VAL 84 H 0.06 0.49 0.28 -0.55 8.24 8.53 2apnA12 VAL 84 HA -0.14 0.32 1.25 -0.75 4.13 4.81 2apnA12 VAL 84 HB -0.22 0.11 0.04 -0.04 2.12 2.01 2apnA12 VAL 84 HG13 0.17 -0.02 -0.29 -0.04 0.97 0.79 2apnA12 VAL 84 HG23 0.27 -0.08 -0.21 -0.04 0.95 0.89 2apnA12 ASP 85 H -0.27 0.79 0.42 -0.55 8.40 8.79 2apnA12 ASP 85 HA 0.17 -0.17 0.81 -0.75 4.63 4.68 2apnA12 ASP 85 HB2 0.06 0.02 0.02 -0.04 2.71 2.76 2apnA12 ASP 85 HB3 0.04 0.06 0.02 -0.04 2.70 2.79 2apnA12 TYR 86 H 0.28 -0.06 0.21 -0.55 8.29 8.17 2apnA12 TYR 86 HA 0.25 0.34 1.07 -0.75 4.56 5.47 2apnA12 TYR 86 HB2 0.13 -0.19 -0.02 -0.04 3.06 2.94 2apnA12 TYR 86 HB3 0.05 -0.01 -0.25 -0.04 2.98 2.73 2apnA12 TYR 86 HD2 -0.26 -0.07 -0.05 -0.04 7.15 6.73 2apnA12 TYR 86 HE2 -0.77 0.03 -0.30 -0.04 6.85 5.77 2apnA12 THR 87 H 0.39 0.63 0.13 -0.55 8.28 8.88 2apnA12 THR 87 HA 0.12 0.07 0.74 -0.75 4.39 4.57 2apnA12 THR 87 HB 0.09 0.02 0.09 -0.04 4.32 4.48 2apnA12 THR 87 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 2apnA12 GLU 88 H 0.07 0.09 0.03 -0.55 8.60 8.24 2apnA12 GLU 88 HA 0.07 0.12 0.61 -0.75 4.29 4.34 2apnA12 GLU 88 HB2 -0.03 0.04 -0.02 -0.04 2.09 2.04 2apnA12 GLU 88 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 2apnA12 GLU 88 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.19 2apnA12 GLU 88 HG3 -0.13 -0.08 -0.06 -0.04 2.34 2.04 2apnA12 GLY 89 H 0.02 0.16 -0.09 -0.55 8.43 7.98 2apnA12 GLY 89 HA2 0.01 0.11 0.26 -0.51 4.01 3.88 2apnA12 GLY 89 HA3 0.02 0.07 0.47 -0.51 4.01 4.06 2apnA12 LEU 90 H 0.01 0.18 0.13 -0.55 8.37 8.14 2apnA12 LEU 90 HA 0.01 0.17 0.54 -0.75 4.35 4.31 2apnA12 LEU 90 HB2 0.01 -0.04 0.18 -0.04 1.64 1.74 2apnA12 LEU 90 HB3 0.01 0.08 -0.02 -0.04 1.64 1.66 2apnA12 LEU 90 HG 0.01 0.05 0.04 -0.04 1.64 1.69 2apnA12 LEU 90 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2apnA12 LEU 90 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2apnA12 GLU 91 H 0.02 0.05 0.01 -0.55 8.60 8.14 2apnA12 GLU 91 HA 0.02 0.09 0.36 -0.75 4.29 4.00 2apnA12 GLU 91 HB2 0.03 0.04 -0.00 -0.04 2.09 2.11 2apnA12 GLU 91 HB3 0.02 0.04 0.06 -0.04 1.99 2.08 2apnA12 GLU 91 HG2 0.02 -0.11 0.08 -0.04 2.34 2.28 2apnA12 GLU 91 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 2apnA12 GLY 92 H 0.03 -0.13 -0.95 -0.55 8.43 6.82 2apnA12 GLY 92 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 2apnA12 GLY 92 HA3 0.03 0.27 0.78 -0.51 4.01 4.59 2apnA12 SER 93 H 0.04 0.19 0.08 -0.55 8.46 8.22 2apnA12 SER 93 HA 0.09 -0.09 0.41 -0.75 4.49 4.15 2apnA12 SER 93 HB2 0.07 0.01 0.01 -0.04 3.95 4.00 2apnA12 SER 93 HB3 0.00 -0.00 0.13 -0.04 3.93 4.02 2apnA12 ARG 94 H 0.13 0.41 0.34 -0.55 8.46 8.78 2apnA12 ARG 94 HA 0.06 0.09 0.59 -0.75 4.34 4.34 2apnA12 ARG 94 HB2 0.04 0.01 0.01 -0.04 1.90 1.92 2apnA12 ARG 94 HB3 0.07 0.17 0.18 -0.04 1.80 2.18 2apnA12 ARG 94 HG2 -0.01 0.01 -0.38 -0.04 1.67 1.25 2apnA12 ARG 94 HG3 0.02 0.00 -0.09 -0.04 1.67 1.57 2apnA12 ARG 94 HD2 0.09 -0.02 0.07 -0.04 3.22 3.32 2apnA12 ARG 94 HD3 0.02 -0.06 -0.22 -0.04 3.22 2.92 2apnA12 PHE 95 H -0.03 0.23 0.16 -0.55 8.34 8.15 2apnA12 PHE 95 HA -0.62 0.14 1.04 -0.75 4.62 4.43 2apnA12 PHE 95 HB2 -0.80 0.01 -0.15 -0.04 3.15 2.16 2apnA12 PHE 95 HB3 -0.49 -0.04 0.04 -0.04 3.06 2.54 2apnA12 PHE 95 HD2 -1.04 -0.05 -0.02 -0.04 7.28 6.13 2apnA12 PHE 95 HE2 -0.44 -0.02 -0.09 -0.04 7.38 6.79 2apnA12 PHE 95 HZ -0.85 -0.10 -0.10 -0.04 7.32 6.23 2apnA12 THR 96 H -0.61 0.49 0.33 -0.55 8.28 7.95 2apnA12 THR 96 HA -0.43 0.16 0.98 -0.75 4.39 4.35 2apnA12 THR 96 HB -0.13 -0.04 0.02 -0.04 4.32 4.13 2apnA12 THR 96 HG23 0.06 0.00 0.01 -0.04 1.22 1.26 2apnA12 VAL 97 H -0.22 0.41 0.43 -0.55 8.24 8.30 2apnA12 VAL 97 HA -0.16 0.20 1.20 -0.75 4.13 4.61 2apnA12 VAL 97 HB 0.23 -0.13 -0.16 -0.04 2.12 2.01 2apnA12 VAL 97 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.76 2apnA12 VAL 97 HG23 -0.48 -0.08 -0.35 -0.04 0.95 -0.01 2apnA12 ASN 98 H 0.01 0.72 0.46 -0.55 8.53 9.18 2apnA12 ASN 98 HA 0.08 0.03 1.08 -0.75 4.76 5.19 2apnA12 ASN 98 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 2apnA12 ASN 98 HB3 0.03 -0.02 0.14 -0.04 2.79 2.89 2apnA12 ASN 98 HD21 0.00 0.05 -0.08 -0.04 7.03 6.96 2apnA12 ASN 98 HD22 0.00 -0.02 -0.14 -0.04 7.74 7.54 2apnA12 ASN 99 H 0.06 0.00 0.35 -0.55 8.53 8.39 2apnA12 ASN 99 HA 0.03 0.20 0.42 -0.75 4.76 4.66 2apnA12 ASN 99 HB2 0.06 0.06 0.10 -0.04 2.88 3.06 2apnA12 ASN 99 HB3 0.05 0.22 0.33 -0.04 2.79 3.34 2apnA12 ASN 99 HD21 0.05 0.08 0.01 -0.04 7.03 7.13 2apnA12 ASN 99 HD22 0.39 -0.09 -0.19 -0.04 7.74 7.81 2apnA12 PRO 100 HA 0.01 0.06 0.33 -0.51 4.44 4.34 2apnA12 PRO 100 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.24 2apnA12 PRO 100 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2apnA12 PRO 100 HG2 0.01 0.05 0.05 -0.04 2.03 2.11 2apnA12 PRO 100 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2apnA12 PRO 100 HD2 0.03 0.27 0.19 -0.04 3.68 4.13 2apnA12 PRO 100 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 2apnA12 ASN 101 H 0.03 0.09 -0.35 -0.55 8.53 7.75 2apnA12 ASN 101 HA -0.02 0.14 0.55 -0.75 4.76 4.68 2apnA12 ASN 101 HB2 -0.07 -0.01 0.08 -0.04 2.88 2.84 2apnA12 ASN 101 HB3 -0.01 0.07 0.12 -0.04 2.79 2.93 2apnA12 ASN 101 HD21 0.08 -0.13 -0.00 -0.04 7.03 6.93 2apnA12 ASN 101 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.60 2apnA12 ALA 102 H 0.07 -0.00 -0.09 -0.55 8.40 7.84 2apnA12 ALA 102 HA 0.02 -0.00 0.46 -0.75 4.34 4.06 2apnA12 ALA 102 HB3 0.14 0.00 0.21 -0.04 1.41 1.72 2apnA12 THR 103 H 0.04 -0.08 0.26 -0.55 8.28 7.94 2apnA12 THR 103 HA 0.00 -0.10 0.34 -0.75 4.39 3.88 2apnA12 THR 103 HB -0.01 -0.03 0.18 -0.04 4.32 4.42 2apnA12 THR 103 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 2apnA12 SER 104 H -0.02 -0.05 -0.17 -0.55 8.46 7.68 2apnA12 SER 104 HA -0.12 0.18 0.53 -0.75 4.49 4.32 2apnA12 SER 104 HB2 -0.34 -0.04 0.05 -0.04 3.95 3.57 2apnA12 SER 104 HB3 -0.09 -0.05 0.14 -0.04 3.93 3.90 2apnA12 THR 105 H -0.01 -0.05 0.01 -0.55 8.28 7.68 2apnA12 THR 105 HA -0.01 0.02 0.27 -0.75 4.39 3.92 2apnA12 THR 105 HB -0.03 -0.11 0.10 -0.04 4.32 4.24 2apnA12 THR 105 HG23 -0.02 0.01 -0.26 -0.04 1.22 0.91 2apnA12 CYS 106 H -0.03 0.13 0.08 -0.55 8.50 8.14 2apnA12 CYS 106 HA -0.02 0.22 0.70 -0.75 4.58 4.73 2apnA12 CYS 106 HB2 -0.02 -0.03 0.13 -0.04 2.97 3.00 2apnA12 CYS 106 HB3 -0.02 0.05 0.19 -0.04 2.97 3.15 2apnA12 GLY 107 H -0.05 0.43 -0.55 -0.55 8.43 7.72 2apnA12 GLY 107 HA2 -0.05 0.10 0.30 -0.51 4.01 3.84 2apnA12 GLY 107 HA3 -0.04 0.05 0.40 -0.51 4.01 3.91 2apnA12 CYS 108 H -0.05 -0.09 -0.45 -0.55 8.50 7.36 2apnA12 CYS 108 HA -0.09 0.23 0.85 -0.75 4.58 4.81 2apnA12 CYS 108 HB2 -0.13 -0.11 0.06 -0.04 2.97 2.75 2apnA12 CYS 108 HB3 -0.07 0.13 -0.09 -0.04 2.97 2.90 2apnA12 GLY 109 H -0.22 0.07 -0.02 -0.55 8.43 7.72 2apnA12 GLY 109 HA2 -0.14 0.08 0.35 -0.51 4.01 3.79 2apnA12 GLY 109 HA3 -0.11 0.17 0.47 -0.51 4.01 4.03 2apnA12 SER 110 H -0.15 0.24 0.01 -0.55 8.46 8.02 2apnA12 SER 110 HA -0.27 0.21 0.78 -0.75 4.49 4.46 2apnA12 SER 110 HB2 0.08 0.03 0.19 -0.04 3.95 4.21 2apnA12 SER 110 HB3 0.03 0.03 0.06 -0.04 3.93 4.00 2apnA12 SER 111 H -0.50 0.02 -0.59 -0.55 8.46 6.84 2apnA12 SER 111 HA -0.10 0.25 0.82 -0.75 4.49 4.70 2apnA12 SER 111 HB2 -0.18 -0.16 0.09 -0.04 3.95 3.65 2apnA12 SER 111 HB3 -0.10 0.07 0.22 -0.04 3.93 4.08 2apnA12 PHE 112 H -0.25 0.09 -0.55 -0.55 8.34 7.08 2apnA12 PHE 112 HA -0.00 0.07 0.37 -0.75 4.62 4.30 2apnA12 PHE 112 HB2 -0.00 0.04 -0.03 -0.04 3.15 3.11 2apnA12 PHE 112 HB3 -0.00 -0.03 0.17 -0.04 3.06 3.16 2apnA12 PHE 112 HD2 -0.00 0.01 -0.01 -0.04 7.28 7.24 2apnA12 PHE 112 HE2 -0.00 -0.04 0.04 -0.04 7.38 7.34 2apnA12 PHE 112 HZ -0.00 -0.03 0.04 -0.04 7.32 7.28 2apnA12 SER 113 H 0.20 0.22 0.18 -0.55 8.46 8.51 2apnA12 SER 113 HA 0.07 0.18 0.68 -0.75 4.49 4.65 2apnA12 SER 113 HB2 0.05 -0.02 -0.02 -0.04 3.95 3.93 2apnA12 SER 113 HB3 0.04 -0.06 0.06 -0.04 3.93 3.92 2apnA12 ILE 114 H 0.03 0.17 0.04 -0.55 8.25 7.94 2apnA12 ILE 114 HA 0.02 0.10 0.17 -0.75 4.18 3.71 2apnA12 ILE 114 HB 0.01 0.04 0.07 -0.04 1.89 1.97 2apnA12 ILE 114 HG12 0.01 0.03 0.01 -0.04 1.49 1.49 2apnA12 ILE 114 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 2apnA12 ILE 114 HG23 0.02 0.01 0.04 -0.04 0.93 0.96 2apnA12 ILE 114 HD13 0.02 -0.00 0.02 -0.04 0.88 0.87