============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 26 1.000 3.824 -1.094 -5.148 -99.200 -91.000 PHE 36 1.000 -9.352 -2.496 0.189 -99.200 -91.000 PHE 40 1.000 -19.466 4.052 -2.896 -99.200 -91.000 TYR 48 0.840 -5.265 7.785 0.659 -99.200 -91.000 TYR 50 0.840 -3.826 -3.712 0.298 -99.200 -91.000 TYR 61 0.840 0.025 5.507 -1.562 -99.200 -91.000 TYR 70 0.840 -17.216 2.079 -4.561 -99.200 -91.000 PHE 76 1.000 2.210 2.618 -3.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ptlA5 GLU 1 HA 0.00 -0.07 0.16 -0.75 4.29 3.63 2ptlA5 GLU 1 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 2ptlA5 GLU 1 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 2ptlA5 GLU 1 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2ptlA5 GLU 1 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 2ptlA5 ASN 2 H 0.00 0.07 0.06 -0.55 8.53 8.11 2ptlA5 ASN 2 HA 0.00 -0.04 0.37 -0.75 4.76 4.34 2ptlA5 ASN 2 HB2 0.00 -0.08 -0.31 -0.04 2.88 2.45 2ptlA5 ASN 2 HB3 0.00 0.19 0.48 -0.04 2.79 3.42 2ptlA5 ASN 2 HD21 0.00 -0.03 0.02 -0.04 7.03 6.99 2ptlA5 ASN 2 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.67 2ptlA5 LYS 3 H 0.00 0.14 0.14 -0.55 8.42 8.15 2ptlA5 LYS 3 HA 0.00 0.23 0.87 -0.75 4.32 4.66 2ptlA5 LYS 3 HB2 0.00 -0.07 0.01 -0.04 1.87 1.78 2ptlA5 LYS 3 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 2ptlA5 LYS 3 HG2 0.00 0.24 -0.59 -0.04 1.46 1.08 2ptlA5 LYS 3 HG3 0.00 -0.10 -0.36 -0.04 1.46 0.96 2ptlA5 LYS 3 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.58 2ptlA5 LYS 3 HD3 0.00 -0.09 -0.05 -0.04 1.68 1.50 2ptlA5 LYS 3 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 2ptlA5 LYS 3 HE3 0.00 0.22 -0.11 -0.04 2.99 3.06 2ptlA5 GLU 4 H 0.00 0.20 0.03 -0.55 8.60 8.29 2ptlA5 GLU 4 HA 0.00 0.19 0.79 -0.75 4.29 4.52 2ptlA5 GLU 4 HB2 0.00 0.03 0.16 -0.04 2.09 2.25 2ptlA5 GLU 4 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 2ptlA5 GLU 4 HG2 0.00 0.00 -0.02 -0.04 2.34 2.28 2ptlA5 GLU 4 HG3 0.00 -0.07 -0.22 -0.04 2.34 2.01 2ptlA5 GLU 5 H 0.00 0.05 -0.49 -0.55 8.60 7.61 2ptlA5 GLU 5 HA 0.00 -0.04 0.36 -0.75 4.29 3.86 2ptlA5 GLU 5 HB2 0.00 -0.02 -0.18 -0.04 2.09 1.85 2ptlA5 GLU 5 HB3 0.00 0.15 0.20 -0.04 1.99 2.30 2ptlA5 GLU 5 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.26 2ptlA5 GLU 5 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2ptlA5 THR 6 H 0.00 0.04 0.06 -0.55 8.28 7.84 2ptlA5 THR 6 HA 0.00 0.27 0.79 -0.75 4.39 4.70 2ptlA5 THR 6 HB 0.00 -0.05 -0.04 -0.04 4.32 4.20 2ptlA5 THR 6 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 2ptlA5 PRO 7 HA 0.00 0.08 0.34 -0.51 4.44 4.35 2ptlA5 PRO 7 HB2 0.00 0.04 -0.08 -0.04 2.28 2.21 2ptlA5 PRO 7 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2ptlA5 PRO 7 HG2 0.00 0.05 -0.00 -0.04 2.03 2.04 2ptlA5 PRO 7 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2ptlA5 PRO 7 HD2 0.00 0.09 -0.31 -0.04 3.68 3.42 2ptlA5 PRO 7 HD3 0.00 -0.11 0.17 -0.04 3.65 3.67 2ptlA5 GLU 8 H 0.00 0.03 -0.63 -0.55 8.60 7.46 2ptlA5 GLU 8 HA 0.00 -0.02 0.39 -0.75 4.29 3.90 2ptlA5 GLU 8 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2ptlA5 GLU 8 HB3 0.00 0.01 -0.07 -0.04 1.99 1.89 2ptlA5 GLU 8 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 2ptlA5 GLU 8 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 2ptlA5 THR 9 H 0.00 0.19 0.28 -0.55 8.28 8.21 2ptlA5 THR 9 HA 0.00 0.02 0.49 -0.75 4.39 4.14 2ptlA5 THR 9 HB 0.00 -0.03 0.03 -0.04 4.32 4.27 2ptlA5 THR 9 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2ptlA5 PRO 10 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2ptlA5 PRO 10 HB2 0.00 0.04 0.11 -0.04 2.28 2.39 2ptlA5 PRO 10 HB3 0.00 0.00 0.15 -0.04 2.02 2.13 2ptlA5 PRO 10 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 2ptlA5 PRO 10 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2ptlA5 PRO 10 HD2 0.00 0.16 0.18 -0.04 3.68 3.98 2ptlA5 PRO 10 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 2ptlA5 GLU 11 H 0.00 -0.02 0.19 -0.55 8.60 8.23 2ptlA5 GLU 11 HA 0.00 0.11 0.41 -0.75 4.29 4.06 2ptlA5 GLU 11 HB2 0.00 0.30 0.00 -0.04 2.09 2.36 2ptlA5 GLU 11 HB3 0.00 -0.11 -0.09 -0.04 1.99 1.75 2ptlA5 GLU 11 HG2 0.00 -0.06 -0.16 -0.04 2.34 2.08 2ptlA5 GLU 11 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2ptlA5 THR 12 H 0.00 -0.02 0.19 -0.55 8.28 7.90 2ptlA5 THR 12 HA 0.00 0.15 0.55 -0.75 4.39 4.34 2ptlA5 THR 12 HB -0.00 -0.01 0.14 -0.04 4.32 4.40 2ptlA5 THR 12 HG23 -0.00 0.04 0.04 -0.04 1.22 1.26 2ptlA5 ASP 13 H -0.00 0.16 0.10 -0.55 8.40 8.11 2ptlA5 ASP 13 HA -0.01 0.03 0.40 -0.75 4.63 4.29 2ptlA5 ASP 13 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 2ptlA5 ASP 13 HB3 -0.00 -0.02 -0.47 -0.04 2.70 2.17 2ptlA5 SER 14 H 0.00 0.45 -0.89 -0.55 8.46 7.48 2ptlA5 SER 14 HA 0.01 0.20 0.80 -0.75 4.49 4.75 2ptlA5 SER 14 HB2 0.01 0.01 0.20 -0.04 3.95 4.12 2ptlA5 SER 14 HB3 0.01 0.00 -0.04 -0.04 3.93 3.85 2ptlA5 GLU 15 H 0.00 0.02 -0.33 -0.55 8.60 7.76 2ptlA5 GLU 15 HA 0.01 0.21 0.79 -0.75 4.29 4.55 2ptlA5 GLU 15 HB2 0.00 -0.09 0.13 -0.04 2.09 2.09 2ptlA5 GLU 15 HB3 0.01 -0.05 0.23 -0.04 1.99 2.14 2ptlA5 GLU 15 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 2ptlA5 GLU 15 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2ptlA5 GLU 16 H 0.02 0.47 -0.19 -0.55 8.60 8.35 2ptlA5 GLU 16 HA 0.02 -0.01 0.38 -0.75 4.29 3.92 2ptlA5 GLU 16 HB2 0.03 -0.11 -0.01 -0.04 2.09 1.95 2ptlA5 GLU 16 HB3 0.01 0.12 -0.39 -0.04 1.99 1.69 2ptlA5 GLU 16 HG2 0.03 0.20 -0.55 -0.04 2.34 1.98 2ptlA5 GLU 16 HG3 0.02 -0.07 -0.17 -0.04 2.34 2.07 2ptlA5 GLU 17 H 0.04 0.03 0.11 -0.55 8.60 8.24 2ptlA5 GLU 17 HA 0.04 0.15 0.71 -0.75 4.29 4.43 2ptlA5 GLU 17 HB2 0.05 -0.05 0.22 -0.04 2.09 2.27 2ptlA5 GLU 17 HB3 0.06 0.03 0.11 -0.04 1.99 2.15 2ptlA5 GLU 17 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 2ptlA5 GLU 17 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.26 2ptlA5 VAL 18 H 0.09 0.24 0.28 -0.55 8.24 8.30 2ptlA5 VAL 18 HA 0.11 0.19 0.76 -0.75 4.13 4.44 2ptlA5 VAL 18 HB 0.24 0.17 0.21 -0.04 2.12 2.71 2ptlA5 VAL 18 HG13 0.28 0.00 0.14 -0.04 0.97 1.35 2ptlA5 VAL 18 HG23 0.16 -0.01 0.12 -0.04 0.95 1.18 2ptlA5 THR 19 H 0.25 0.22 0.14 -0.55 8.28 8.34 2ptlA5 THR 19 HA 0.01 -0.11 0.62 -0.75 4.39 4.16 2ptlA5 THR 19 HB 0.07 -0.02 -0.07 -0.04 4.32 4.26 2ptlA5 THR 19 HG23 -0.04 0.03 -0.16 -0.04 1.22 1.01 2ptlA5 ILE 20 H -0.12 0.11 -0.04 -0.55 8.25 7.65 2ptlA5 ILE 20 HA -0.85 0.22 0.80 -0.75 4.18 3.60 2ptlA5 ILE 20 HB -0.53 -0.01 -0.08 -0.04 1.89 1.23 2ptlA5 ILE 20 HG12 -0.25 -0.00 -0.10 -0.04 1.49 1.10 2ptlA5 ILE 20 HG13 -0.84 0.07 0.12 -0.04 1.21 0.51 2ptlA5 ILE 20 HG23 0.10 0.04 -0.29 -0.04 0.93 0.74 2ptlA5 ILE 20 HD13 -0.81 -0.03 -0.02 -0.04 0.88 -0.02 2ptlA5 LYS 21 H -0.27 0.32 0.03 -0.55 8.42 7.95 2ptlA5 LYS 21 HA -0.25 0.09 0.53 -0.75 4.32 3.93 2ptlA5 LYS 21 HB2 -0.11 -0.03 -0.40 -0.04 1.87 1.29 2ptlA5 LYS 21 HB3 -0.08 -0.08 -0.08 -0.04 1.79 1.51 2ptlA5 LYS 21 HG2 -0.12 0.05 0.03 -0.04 1.46 1.38 2ptlA5 LYS 21 HG3 -0.18 0.10 0.22 -0.04 1.46 1.56 2ptlA5 LYS 21 HD2 -0.05 -0.06 -0.12 -0.04 1.69 1.42 2ptlA5 LYS 21 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 2ptlA5 LYS 21 HE2 -0.11 0.06 -0.03 -0.04 2.99 2.87 2ptlA5 LYS 21 HE3 -0.05 -0.02 -0.10 -0.04 2.99 2.78 2ptlA5 ALA 22 H -0.19 0.22 -0.06 -0.55 8.40 7.82 2ptlA5 ALA 22 HA 0.05 0.28 1.09 -0.75 4.34 5.00 2ptlA5 ALA 22 HB3 0.28 0.01 0.08 -0.04 1.41 1.75 2ptlA5 ASN 23 H 0.02 0.22 0.09 -0.55 8.53 8.31 2ptlA5 ASN 23 HA 0.04 -0.06 0.70 -0.75 4.76 4.69 2ptlA5 ASN 23 HB2 0.01 -0.06 0.12 -0.04 2.88 2.90 2ptlA5 ASN 23 HB3 0.02 0.03 0.06 -0.04 2.79 2.85 2ptlA5 ASN 23 HD21 -0.01 -0.05 -0.13 -0.04 7.03 6.80 2ptlA5 ASN 23 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 2ptlA5 LEU 24 H 0.06 0.52 -0.04 -0.55 8.37 8.36 2ptlA5 LEU 24 HA 0.10 0.37 0.80 -0.75 4.35 4.86 2ptlA5 LEU 24 HB2 0.19 -0.11 -0.03 -0.04 1.64 1.64 2ptlA5 LEU 24 HB3 0.03 0.05 0.02 -0.04 1.64 1.71 2ptlA5 LEU 24 HG 0.08 0.12 -1.04 -0.04 1.64 0.75 2ptlA5 LEU 24 HD13 -0.03 0.00 -0.24 -0.04 0.93 0.61 2ptlA5 LEU 24 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 2ptlA5 ILE 25 H -0.01 0.28 -0.07 -0.55 8.25 7.90 2ptlA5 ILE 25 HA 0.05 -0.03 0.67 -0.75 4.18 4.11 2ptlA5 ILE 25 HB 0.00 -0.01 0.07 -0.04 1.89 1.92 2ptlA5 ILE 25 HG12 0.02 0.04 -0.03 -0.04 1.49 1.47 2ptlA5 ILE 25 HG13 0.03 0.00 0.01 -0.04 1.21 1.21 2ptlA5 ILE 25 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2ptlA5 ILE 25 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 2ptlA5 PHE 26 H 0.16 0.12 0.04 -0.55 8.34 8.11 2ptlA5 PHE 26 HA -0.07 0.18 0.92 -0.75 4.62 4.90 2ptlA5 PHE 26 HB2 -0.12 0.08 -0.03 -0.04 3.15 3.03 2ptlA5 PHE 26 HB3 -0.14 -0.18 0.11 -0.04 3.06 2.81 2ptlA5 PHE 26 HD2 -0.29 0.00 0.07 -0.04 7.28 7.02 2ptlA5 PHE 26 HE2 -0.57 0.04 0.04 -0.04 7.38 6.86 2ptlA5 PHE 26 HZ -0.63 0.01 0.01 -0.04 7.32 6.67 2ptlA5 ALA 27 H 0.15 0.21 0.15 -0.55 8.40 8.36 2ptlA5 ALA 27 HA 0.06 0.11 0.59 -0.75 4.34 4.35 2ptlA5 ALA 27 HB3 0.06 0.05 0.04 -0.04 1.41 1.51 2ptlA5 ASN 28 H 0.10 0.03 -0.29 -0.55 8.53 7.81 2ptlA5 ASN 28 HA 0.01 0.26 0.76 -0.75 4.76 5.04 2ptlA5 ASN 28 HB2 -0.04 0.06 0.19 -0.04 2.88 3.05 2ptlA5 ASN 28 HB3 -0.01 0.06 0.05 -0.04 2.79 2.85 2ptlA5 ASN 28 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.94 2ptlA5 ASN 28 HD22 -0.02 0.08 -0.02 -0.04 7.74 7.74 2ptlA5 GLY 29 H 0.03 0.29 -0.58 -0.55 8.43 7.62 2ptlA5 GLY 29 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 2ptlA5 GLY 29 HA3 0.01 0.06 0.31 -0.51 4.01 3.87 2ptlA5 SER 30 H 0.04 -0.13 -0.99 -0.55 8.46 6.83 2ptlA5 SER 30 HA -0.04 0.24 0.90 -0.75 4.49 4.84 2ptlA5 SER 30 HB2 -0.11 0.13 -0.02 -0.04 3.95 3.90 2ptlA5 SER 30 HB3 -0.28 -0.09 0.17 -0.04 3.93 3.69 2ptlA5 THR 31 H 0.03 0.21 -0.15 -0.55 8.28 7.83 2ptlA5 THR 31 HA 0.19 0.01 0.71 -0.75 4.39 4.54 2ptlA5 THR 31 HB 0.05 0.03 0.03 -0.04 4.32 4.39 2ptlA5 THR 31 HG23 0.05 -0.03 0.01 -0.04 1.22 1.21 2ptlA5 GLN 32 H 0.14 0.33 0.16 -0.55 8.47 8.55 2ptlA5 GLN 32 HA 0.04 0.16 0.70 -0.75 4.36 4.50 2ptlA5 GLN 32 HB2 0.18 0.10 0.04 -0.04 2.15 2.42 2ptlA5 GLN 32 HB3 0.07 -0.08 0.17 -0.04 2.02 2.14 2ptlA5 GLN 32 HG2 -0.02 0.22 -0.62 -0.04 2.40 1.95 2ptlA5 GLN 32 HG3 -0.10 -0.02 -0.11 -0.04 2.39 2.12 2ptlA5 GLN 32 HE21 -0.03 0.08 0.02 -0.04 6.97 7.00 2ptlA5 GLN 32 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.61 2ptlA5 THR 33 H 0.06 0.30 0.21 -0.55 8.28 8.31 2ptlA5 THR 33 HA 0.05 -0.10 0.78 -0.75 4.39 4.36 2ptlA5 THR 33 HB 0.01 0.03 -0.07 -0.04 4.32 4.24 2ptlA5 THR 33 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 2ptlA5 ALA 34 H -0.02 0.16 0.04 -0.55 8.40 8.04 2ptlA5 ALA 34 HA -0.10 0.20 0.95 -0.75 4.34 4.63 2ptlA5 ALA 34 HB3 -0.06 -0.07 0.11 -0.04 1.41 1.35 2ptlA5 GLU 35 H -0.93 0.23 0.07 -0.55 8.60 7.43 2ptlA5 GLU 35 HA -0.60 0.09 0.60 -0.75 4.29 3.62 2ptlA5 GLU 35 HB2 -0.22 -0.01 -0.01 -0.04 2.09 1.80 2ptlA5 GLU 35 HB3 -0.23 0.12 -0.12 -0.04 1.99 1.71 2ptlA5 GLU 35 HG2 -0.30 -0.01 0.19 -0.04 2.34 2.18 2ptlA5 GLU 35 HG3 -0.15 0.02 -0.01 -0.04 2.34 2.15 2ptlA5 PHE 36 H -0.52 0.21 -0.12 -0.55 8.34 7.36 2ptlA5 PHE 36 HA -0.09 0.18 0.78 -0.75 4.62 4.73 2ptlA5 PHE 36 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.07 2ptlA5 PHE 36 HB3 -0.11 0.08 0.05 -0.04 3.06 3.04 2ptlA5 PHE 36 HD2 -0.21 0.02 -0.11 -0.04 7.28 6.94 2ptlA5 PHE 36 HE2 -0.42 0.04 -0.09 -0.04 7.38 6.87 2ptlA5 PHE 36 HZ 0.02 0.07 0.05 -0.04 7.32 7.41 2ptlA5 LYS 37 H -0.00 0.17 0.02 -0.55 8.42 8.06 2ptlA5 LYS 37 HA 0.01 -0.16 0.51 -0.75 4.32 3.93 2ptlA5 LYS 37 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2ptlA5 LYS 37 HB3 0.02 0.47 0.32 -0.04 1.79 2.57 2ptlA5 LYS 37 HG2 -0.02 0.03 0.07 -0.04 1.46 1.50 2ptlA5 LYS 37 HG3 -0.05 -0.16 0.01 -0.04 1.46 1.21 2ptlA5 LYS 37 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 2ptlA5 LYS 37 HD3 -0.01 0.09 -0.06 -0.04 1.68 1.66 2ptlA5 LYS 37 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 2ptlA5 LYS 37 HE3 -0.07 -0.05 -0.06 -0.04 2.99 2.76 2ptlA5 GLY 38 H 0.06 0.33 -0.11 -0.55 8.43 8.16 2ptlA5 GLY 38 HA2 0.05 -0.02 0.32 -0.51 4.01 3.85 2ptlA5 GLY 38 HA3 0.05 0.11 0.70 -0.51 4.01 4.36 2ptlA5 THR 39 H 0.06 0.14 0.04 -0.55 8.28 7.96 2ptlA5 THR 39 HA 0.11 0.12 0.43 -0.75 4.39 4.30 2ptlA5 THR 39 HB 0.07 0.11 0.15 -0.04 4.32 4.60 2ptlA5 THR 39 HG23 0.06 0.01 0.06 -0.04 1.22 1.32 2ptlA5 PHE 40 H 0.21 -0.04 0.05 -0.55 8.34 8.01 2ptlA5 PHE 40 HA 0.35 0.29 0.75 -0.75 4.62 5.26 2ptlA5 PHE 40 HB2 0.07 0.13 -0.17 -0.04 3.15 3.13 2ptlA5 PHE 40 HB3 0.08 -0.19 0.20 -0.04 3.06 3.11 2ptlA5 PHE 40 HD2 0.01 -0.07 0.04 -0.04 7.28 7.23 2ptlA5 PHE 40 HE2 -0.50 0.05 -0.04 -0.04 7.38 6.85 2ptlA5 PHE 40 HZ -0.62 0.06 -0.05 -0.04 7.32 6.67 2ptlA5 GLU 41 H 0.64 0.23 0.16 -0.55 8.60 9.08 2ptlA5 GLU 41 HA 0.10 0.19 0.50 -0.75 4.29 4.33 2ptlA5 GLU 41 HB2 0.48 0.09 0.12 -0.04 2.09 2.74 2ptlA5 GLU 41 HB3 0.21 -0.00 0.09 -0.04 1.99 2.26 2ptlA5 GLU 41 HG2 0.07 -0.09 0.18 -0.04 2.34 2.46 2ptlA5 GLU 41 HG3 0.14 0.11 0.05 -0.04 2.34 2.60 2ptlA5 LYS 42 H 0.13 -0.02 -0.25 -0.55 8.42 7.72 2ptlA5 LYS 42 HA 0.01 0.12 0.38 -0.75 4.32 4.08 2ptlA5 LYS 42 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 2ptlA5 LYS 42 HB3 0.04 -0.13 0.05 -0.04 1.79 1.72 2ptlA5 LYS 42 HG2 -0.03 0.04 -0.35 -0.04 1.46 1.08 2ptlA5 LYS 42 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2ptlA5 LYS 42 HD2 0.01 0.05 0.01 -0.04 1.69 1.71 2ptlA5 LYS 42 HD3 0.02 -0.08 0.00 -0.04 1.68 1.59 2ptlA5 LYS 42 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2ptlA5 LYS 42 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 2ptlA5 ALA 43 H -0.01 0.17 -0.47 -0.55 8.40 7.54 2ptlA5 ALA 43 HA -0.19 0.06 0.37 -0.75 4.34 3.83 2ptlA5 ALA 43 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.35 2ptlA5 THR 44 H -0.07 0.15 -0.42 -0.55 8.28 7.39 2ptlA5 THR 44 HA -0.03 0.05 0.38 -0.75 4.39 4.04 2ptlA5 THR 44 HB -0.03 -0.08 0.25 -0.04 4.32 4.42 2ptlA5 THR 44 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 2ptlA5 SER 45 H -0.05 0.37 -0.23 -0.55 8.46 8.01 2ptlA5 SER 45 HA 0.01 0.08 0.52 -0.75 4.49 4.34 2ptlA5 SER 45 HB2 -0.01 0.00 0.03 -0.04 3.95 3.93 2ptlA5 SER 45 HB3 -0.03 0.01 0.10 -0.04 3.93 3.97 2ptlA5 GLU 46 H -0.13 0.47 0.02 -0.55 8.60 8.41 2ptlA5 GLU 46 HA -0.12 0.02 0.33 -0.75 4.29 3.77 2ptlA5 GLU 46 HB2 -0.25 0.06 0.16 -0.04 2.09 2.01 2ptlA5 GLU 46 HB3 -0.57 0.03 -0.04 -0.04 1.99 1.37 2ptlA5 GLU 46 HG2 -0.10 -0.02 0.06 -0.04 2.34 2.24 2ptlA5 GLU 46 HG3 -0.12 -0.01 0.01 -0.04 2.34 2.18 2ptlA5 ALA 47 H -0.27 0.27 -1.06 -0.55 8.40 6.79 2ptlA5 ALA 47 HA -0.25 0.02 0.57 -0.75 4.34 3.93 2ptlA5 ALA 47 HB3 0.22 0.08 0.07 -0.04 1.41 1.74 2ptlA5 TYR 48 H 0.15 0.48 0.11 -0.55 8.29 8.47 2ptlA5 TYR 48 HA 0.09 0.00 0.42 -0.75 4.56 4.32 2ptlA5 TYR 48 HB2 0.01 0.10 0.30 -0.04 3.06 3.43 2ptlA5 TYR 48 HB3 0.03 -0.01 0.06 -0.04 2.98 3.02 2ptlA5 TYR 48 HD2 0.05 0.01 0.00 -0.04 7.15 7.17 2ptlA5 TYR 48 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 2ptlA5 ALA 49 H 0.10 0.47 -0.49 -0.55 8.40 7.93 2ptlA5 ALA 49 HA 0.09 0.05 0.52 -0.75 4.34 4.24 2ptlA5 ALA 49 HB3 0.05 0.03 0.01 -0.04 1.41 1.46 2ptlA5 TYR 50 H 0.16 0.23 -0.36 -0.55 8.29 7.77 2ptlA5 TYR 50 HA 0.08 0.01 0.40 -0.75 4.56 4.29 2ptlA5 TYR 50 HB2 0.14 0.07 0.25 -0.04 3.06 3.48 2ptlA5 TYR 50 HB3 0.19 0.16 0.22 -0.04 2.98 3.50 2ptlA5 TYR 50 HD2 0.16 0.03 0.02 -0.04 7.15 7.32 2ptlA5 TYR 50 HE2 0.05 0.03 -0.06 -0.04 6.85 6.82 2ptlA5 ALA 51 H 0.07 0.47 -0.22 -0.55 8.40 8.18 2ptlA5 ALA 51 HA -0.09 0.07 0.44 -0.75 4.34 4.01 2ptlA5 ALA 51 HB3 -0.73 0.03 -0.01 -0.04 1.41 0.66 2ptlA5 ASP 52 H 0.08 0.35 -0.28 -0.55 8.40 8.00 2ptlA5 ASP 52 HA 0.19 -0.01 0.35 -0.75 4.63 4.41 2ptlA5 ASP 52 HB2 0.06 0.22 0.24 -0.04 2.71 3.19 2ptlA5 ASP 52 HB3 0.07 0.03 0.02 -0.04 2.70 2.77 2ptlA5 THR 53 H 0.06 0.51 -0.41 -0.55 8.28 7.90 2ptlA5 THR 53 HA 0.05 0.05 0.52 -0.75 4.39 4.26 2ptlA5 THR 53 HB 0.05 0.17 0.10 -0.04 4.32 4.60 2ptlA5 THR 53 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.18 2ptlA5 LEU 54 H 0.05 0.28 -0.55 -0.55 8.37 7.60 2ptlA5 LEU 54 HA -0.02 0.08 0.64 -0.75 4.35 4.30 2ptlA5 LEU 54 HB2 -0.07 0.15 0.20 -0.04 1.64 1.89 2ptlA5 LEU 54 HB3 0.11 -0.08 0.21 -0.04 1.64 1.84 2ptlA5 LEU 54 HG -0.15 0.02 0.00 -0.04 1.64 1.47 2ptlA5 LEU 54 HD13 -0.28 0.00 -0.02 -0.04 0.93 0.59 2ptlA5 LEU 54 HD23 -0.22 -0.03 0.07 -0.04 0.89 0.67 2ptlA5 LYS 55 H 0.11 0.33 -0.94 -0.55 8.42 7.37 2ptlA5 LYS 55 HA 0.27 -0.00 0.69 -0.75 4.32 4.52 2ptlA5 LYS 55 HB2 0.22 0.07 0.06 -0.04 1.87 2.18 2ptlA5 LYS 55 HB3 0.10 0.14 0.12 -0.04 1.79 2.11 2ptlA5 LYS 55 HG2 0.14 -0.24 0.08 -0.04 1.46 1.40 2ptlA5 LYS 55 HG3 0.10 -0.05 0.07 -0.04 1.46 1.55 2ptlA5 LYS 55 HD2 0.05 0.10 0.07 -0.04 1.69 1.87 2ptlA5 LYS 55 HD3 0.05 0.00 0.04 -0.04 1.68 1.74 2ptlA5 LYS 55 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 2ptlA5 LYS 55 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2ptlA5 LYS 56 H 0.04 0.27 -0.63 -0.55 8.42 7.54 2ptlA5 LYS 56 HA 0.01 0.08 0.33 -0.75 4.32 3.99 2ptlA5 LYS 56 HB2 -0.05 -0.08 0.08 -0.04 1.87 1.79 2ptlA5 LYS 56 HB3 -0.03 0.03 -0.03 -0.04 1.79 1.72 2ptlA5 LYS 56 HG2 -0.05 0.00 0.02 -0.04 1.46 1.39 2ptlA5 LYS 56 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 2ptlA5 LYS 56 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.55 2ptlA5 LYS 56 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.51 2ptlA5 LYS 56 HE2 -0.04 0.03 0.04 -0.04 2.99 2.99 2ptlA5 LYS 56 HE3 -0.06 0.03 0.07 -0.04 2.99 2.99 2ptlA5 ASP 57 H 0.05 -0.03 -0.16 -0.55 8.40 7.71 2ptlA5 ASP 57 HA 0.05 0.12 0.33 -0.75 4.63 4.37 2ptlA5 ASP 57 HB2 0.01 0.21 -0.25 -0.04 2.71 2.64 2ptlA5 ASP 57 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.61 2ptlA5 ASN 58 H 0.13 0.09 0.05 -0.55 8.53 8.26 2ptlA5 ASN 58 HA 0.11 0.13 0.60 -0.75 4.76 4.85 2ptlA5 ASN 58 HB2 0.34 0.05 0.07 -0.04 2.88 3.29 2ptlA5 ASN 58 HB3 0.20 -0.10 0.17 -0.04 2.79 3.01 2ptlA5 ASN 58 HD21 0.27 -0.06 0.21 -0.04 7.03 7.40 2ptlA5 ASN 58 HD22 0.12 0.15 0.21 -0.04 7.74 8.18 2ptlA5 GLY 59 H 0.14 -0.02 -0.07 -0.55 8.43 7.93 2ptlA5 GLY 59 HA2 0.06 0.04 0.24 -0.51 4.01 3.83 2ptlA5 GLY 59 HA3 0.07 0.23 0.93 -0.51 4.01 4.73 2ptlA5 GLU 60 H 0.19 -0.15 0.07 -0.55 8.60 8.16 2ptlA5 GLU 60 HA -0.03 0.04 0.31 -0.75 4.29 3.86 2ptlA5 GLU 60 HB2 -0.10 0.21 0.27 -0.04 2.09 2.43 2ptlA5 GLU 60 HB3 -0.23 -0.04 0.14 -0.04 1.99 1.82 2ptlA5 GLU 60 HG2 0.00 -0.18 -0.42 -0.04 2.34 1.70 2ptlA5 GLU 60 HG3 -0.02 0.14 -0.44 -0.04 2.34 1.98 2ptlA5 TYR 61 H -0.81 0.20 0.13 -0.55 8.29 7.25 2ptlA5 TYR 61 HA -0.25 0.14 0.68 -0.75 4.56 4.39 2ptlA5 TYR 61 HB2 -0.78 0.23 -0.49 -0.04 3.06 1.97 2ptlA5 TYR 61 HB3 -1.69 -0.06 -0.45 -0.04 2.98 0.73 2ptlA5 TYR 61 HD2 -0.62 -0.04 -0.49 -0.04 7.15 5.96 2ptlA5 TYR 61 HE2 -0.42 0.07 -0.25 -0.04 6.85 6.21 2ptlA5 THR 62 H -0.05 0.55 0.18 -0.55 8.28 8.41 2ptlA5 THR 62 HA -0.06 0.09 0.87 -0.75 4.39 4.54 2ptlA5 THR 62 HB -0.00 0.00 -0.03 -0.04 4.32 4.24 2ptlA5 THR 62 HG23 -0.02 -0.01 0.00 -0.04 1.22 1.15 2ptlA5 VAL 63 H 0.09 0.12 0.11 -0.55 8.24 8.02 2ptlA5 VAL 63 HA 0.07 0.07 0.50 -0.75 4.13 4.02 2ptlA5 VAL 63 HB 0.41 0.01 0.02 -0.04 2.12 2.51 2ptlA5 VAL 63 HG13 0.20 -0.01 0.02 -0.04 0.97 1.13 2ptlA5 VAL 63 HG23 0.21 0.01 -0.17 -0.04 0.95 0.95 2ptlA5 ASP 64 H 0.04 0.26 0.12 -0.55 8.40 8.27 2ptlA5 ASP 64 HA 0.03 0.14 0.73 -0.75 4.63 4.79 2ptlA5 ASP 64 HB2 0.02 0.21 0.23 -0.04 2.71 3.13 2ptlA5 ASP 64 HB3 0.02 -0.08 -0.04 -0.04 2.70 2.55 2ptlA5 VAL 65 H 0.03 0.18 0.13 -0.55 8.24 8.03 2ptlA5 VAL 65 HA 0.05 0.24 0.91 -0.75 4.13 4.58 2ptlA5 VAL 65 HB 0.03 -0.00 0.17 -0.04 2.12 2.28 2ptlA5 VAL 65 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.82 2ptlA5 VAL 65 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 2ptlA5 ALA 66 H 0.05 0.64 0.20 -0.55 8.40 8.75 2ptlA5 ALA 66 HA 0.04 0.15 0.88 -0.75 4.34 4.65 2ptlA5 ALA 66 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 2ptlA5 ASP 67 H 0.05 0.23 0.19 -0.55 8.40 8.33 2ptlA5 ASP 67 HA 0.06 0.11 0.37 -0.75 4.63 4.42 2ptlA5 ASP 67 HB2 0.07 0.01 -0.31 -0.04 2.71 2.44 2ptlA5 ASP 67 HB3 0.14 -0.22 0.45 -0.04 2.70 3.03 2ptlA5 LYS 68 H 0.06 0.08 -0.14 -0.55 8.42 7.87 2ptlA5 LYS 68 HA 0.05 0.06 0.25 -0.75 4.32 3.93 2ptlA5 LYS 68 HB2 0.04 -0.00 0.12 -0.04 1.87 1.99 2ptlA5 LYS 68 HB3 0.06 -0.02 -0.44 -0.04 1.79 1.36 2ptlA5 LYS 68 HG2 0.17 -0.06 -0.02 -0.04 1.46 1.51 2ptlA5 LYS 68 HG3 0.11 -0.05 0.11 -0.04 1.46 1.59 2ptlA5 LYS 68 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2ptlA5 LYS 68 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2ptlA5 LYS 68 HE2 0.11 0.22 0.17 -0.04 2.99 3.44 2ptlA5 LYS 68 HE3 -0.08 -0.09 0.02 -0.04 2.99 2.80 2ptlA5 GLY 69 H 0.09 0.04 -0.57 -0.55 8.43 7.46 2ptlA5 GLY 69 HA2 0.09 -0.02 0.18 -0.51 4.01 3.75 2ptlA5 GLY 69 HA3 0.12 0.19 0.63 -0.51 4.01 4.44 2ptlA5 TYR 70 H 0.22 0.11 -0.56 -0.55 8.29 7.52 2ptlA5 TYR 70 HA -0.12 0.06 0.55 -0.75 4.56 4.30 2ptlA5 TYR 70 HB2 0.07 0.14 0.07 -0.04 3.06 3.31 2ptlA5 TYR 70 HB3 -0.03 -0.02 0.09 -0.04 2.98 2.99 2ptlA5 TYR 70 HD2 -0.33 0.03 -0.02 -0.04 7.15 6.79 2ptlA5 TYR 70 HE2 -1.36 -0.06 -0.16 -0.04 6.85 5.23 2ptlA5 THR 71 H 0.13 0.21 0.16 -0.55 8.28 8.22 2ptlA5 THR 71 HA -0.04 0.19 0.68 -0.75 4.39 4.47 2ptlA5 THR 71 HB 0.04 -0.08 0.01 -0.04 4.32 4.25 2ptlA5 THR 71 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 2ptlA5 LEU 72 H 0.00 0.58 0.35 -0.55 8.37 8.76 2ptlA5 LEU 72 HA 0.05 0.38 1.00 -0.75 4.35 5.02 2ptlA5 LEU 72 HB2 0.10 -0.09 0.11 -0.04 1.64 1.72 2ptlA5 LEU 72 HB3 0.09 0.08 0.03 -0.04 1.64 1.80 2ptlA5 LEU 72 HG 0.03 0.07 0.18 -0.04 1.64 1.87 2ptlA5 LEU 72 HD13 0.13 -0.05 0.05 -0.04 0.93 1.02 2ptlA5 LEU 72 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.64 2ptlA5 ASN 73 H 0.02 0.24 0.00 -0.55 8.53 8.25 2ptlA5 ASN 73 HA 0.01 -0.09 0.59 -0.75 4.76 4.52 2ptlA5 ASN 73 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 2ptlA5 ASN 73 HB3 0.00 0.03 -0.02 -0.04 2.79 2.76 2ptlA5 ASN 73 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 2ptlA5 ASN 73 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2ptlA5 ILE 74 H -0.03 0.44 0.16 -0.55 8.25 8.27 2ptlA5 ILE 74 HA -0.16 0.05 0.43 -0.75 4.18 3.75 2ptlA5 ILE 74 HB -0.20 0.22 0.36 -0.04 1.89 2.23 2ptlA5 ILE 74 HG12 -0.28 -0.06 -0.06 -0.04 1.49 1.05 2ptlA5 ILE 74 HG13 -0.06 -0.03 -0.08 -0.04 1.21 1.00 2ptlA5 ILE 74 HG23 -1.63 -0.00 -0.21 -0.04 0.93 -0.96 2ptlA5 ILE 74 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 2ptlA5 LYS 75 H -0.08 0.43 0.23 -0.55 8.42 8.45 2ptlA5 LYS 75 HA 0.02 -0.03 0.64 -0.75 4.32 4.20 2ptlA5 LYS 75 HB2 -0.01 0.04 0.18 -0.04 1.87 2.03 2ptlA5 LYS 75 HB3 0.01 0.20 -0.04 -0.04 1.79 1.92 2ptlA5 LYS 75 HG2 0.00 -0.15 -0.13 -0.04 1.46 1.14 2ptlA5 LYS 75 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 2ptlA5 LYS 75 HD2 0.02 0.09 -0.07 -0.04 1.69 1.69 2ptlA5 LYS 75 HD3 0.01 -0.10 -0.05 -0.04 1.68 1.50 2ptlA5 LYS 75 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2ptlA5 LYS 75 HE3 0.02 0.22 -0.09 -0.04 2.99 3.10 2ptlA5 PHE 76 H 0.25 0.34 0.16 -0.55 8.34 8.54 2ptlA5 PHE 76 HA 0.05 0.12 0.84 -0.75 4.62 4.88 2ptlA5 PHE 76 HB2 -0.23 -0.16 0.14 -0.04 3.15 2.86 2ptlA5 PHE 76 HB3 -0.02 -0.01 0.07 -0.04 3.06 3.05 2ptlA5 PHE 76 HD2 -0.23 -0.00 -0.02 -0.04 7.28 6.99 2ptlA5 PHE 76 HE2 -0.31 0.04 -0.07 -0.04 7.38 7.00 2ptlA5 PHE 76 HZ -0.56 -0.04 -0.04 -0.04 7.32 6.64 2ptlA5 ALA 77 H 0.19 0.33 -0.00 -0.55 8.40 8.37 2ptlA5 ALA 77 HA 0.05 0.02 0.29 -0.75 4.34 3.94 2ptlA5 ALA 77 HB3 0.07 0.03 0.15 -0.04 1.41 1.62 2ptlA5 GLY 78 H 0.11 -0.15 -0.74 -0.55 8.43 7.10 2ptlA5 GLY 78 HA2 0.05 0.05 0.13 -0.51 4.01 3.73 2ptlA5 GLY 78 HA3 0.06 -0.10 -0.32 -0.51 4.01 3.14