============================================================================= 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 4.213 -1.462 -5.236 -99.200 -91.000 PHE 36 1.000 -9.366 -2.352 0.238 -99.200 -91.000 PHE 40 1.000 -19.737 3.338 -2.442 -99.200 -91.000 TYR 48 0.840 -5.142 8.069 -0.189 -99.200 -91.000 TYR 50 0.840 -4.406 -3.328 1.016 -99.200 -91.000 TYR 61 0.840 -0.250 5.882 -2.132 -99.200 -91.000 TYR 70 0.840 -17.164 1.622 -4.281 -99.200 -91.000 PHE 76 1.000 2.088 1.844 -4.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ptlA7 GLU 1 HA 0.00 -0.10 0.20 -0.75 4.29 3.64 2ptlA7 GLU 1 HB2 0.00 0.04 -0.07 -0.04 2.09 2.02 2ptlA7 GLU 1 HB3 0.00 -0.04 0.04 -0.04 1.99 1.96 2ptlA7 GLU 1 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 2ptlA7 GLU 1 HG3 0.00 0.00 0.13 -0.04 2.34 2.44 2ptlA7 ASN 2 H 0.00 0.08 0.01 -0.55 8.53 8.07 2ptlA7 ASN 2 HA 0.00 0.17 0.65 -0.75 4.76 4.83 2ptlA7 ASN 2 HB2 0.00 -0.10 0.19 -0.04 2.88 2.93 2ptlA7 ASN 2 HB3 0.00 0.10 -0.18 -0.04 2.79 2.68 2ptlA7 ASN 2 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 2ptlA7 ASN 2 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 2ptlA7 LYS 3 H 0.00 0.04 0.12 -0.55 8.42 8.02 2ptlA7 LYS 3 HA 0.00 -0.03 0.35 -0.75 4.32 3.88 2ptlA7 LYS 3 HB2 0.00 0.19 -0.35 -0.04 1.87 1.67 2ptlA7 LYS 3 HB3 0.00 0.05 0.18 -0.04 1.79 1.97 2ptlA7 LYS 3 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 2ptlA7 LYS 3 HG3 0.00 -0.08 -0.08 -0.04 1.46 1.26 2ptlA7 LYS 3 HD2 0.00 0.07 -0.02 -0.04 1.69 1.70 2ptlA7 LYS 3 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2ptlA7 LYS 3 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 2ptlA7 LYS 3 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2ptlA7 GLU 4 H 0.00 0.10 0.17 -0.55 8.60 8.32 2ptlA7 GLU 4 HA 0.00 0.11 0.85 -0.75 4.29 4.50 2ptlA7 GLU 4 HB2 0.00 -0.01 -0.02 -0.04 2.09 2.03 2ptlA7 GLU 4 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 2ptlA7 GLU 4 HG2 0.00 -0.09 0.11 -0.04 2.34 2.33 2ptlA7 GLU 4 HG3 0.00 0.09 0.14 -0.04 2.34 2.53 2ptlA7 GLU 5 H 0.00 0.04 0.06 -0.55 8.60 8.16 2ptlA7 GLU 5 HA 0.00 -0.07 0.33 -0.75 4.29 3.80 2ptlA7 GLU 5 HB2 0.00 -0.10 -0.14 -0.04 2.09 1.81 2ptlA7 GLU 5 HB3 0.00 0.29 -0.07 -0.04 1.99 2.16 2ptlA7 GLU 5 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2ptlA7 GLU 5 HG3 0.00 0.11 0.01 -0.04 2.34 2.42 2ptlA7 THR 6 H 0.00 -0.01 0.05 -0.55 8.28 7.78 2ptlA7 THR 6 HA 0.00 0.08 0.30 -0.75 4.39 4.02 2ptlA7 THR 6 HB 0.00 -0.00 -0.20 -0.04 4.32 4.08 2ptlA7 THR 6 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 2ptlA7 PRO 7 HA 0.00 0.15 0.40 -0.51 4.44 4.48 2ptlA7 PRO 7 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2ptlA7 PRO 7 HB3 0.00 0.03 0.09 -0.04 2.02 2.09 2ptlA7 PRO 7 HG2 0.00 -0.01 0.08 -0.04 2.03 2.07 2ptlA7 PRO 7 HG3 0.00 0.06 0.07 -0.04 2.03 2.11 2ptlA7 PRO 7 HD2 0.00 0.02 0.18 -0.04 3.68 3.84 2ptlA7 PRO 7 HD3 0.00 0.25 0.15 -0.04 3.65 4.01 2ptlA7 GLU 8 H 0.00 0.09 -0.17 -0.55 8.60 7.97 2ptlA7 GLU 8 HA 0.00 0.14 0.62 -0.75 4.29 4.30 2ptlA7 GLU 8 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 2ptlA7 GLU 8 HB3 0.00 -0.00 0.05 -0.04 1.99 2.00 2ptlA7 GLU 8 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 2ptlA7 GLU 8 HG3 0.00 -0.00 0.08 -0.04 2.34 2.38 2ptlA7 THR 9 H 0.00 0.50 -0.08 -0.55 8.28 8.15 2ptlA7 THR 9 HA 0.00 0.08 0.60 -0.75 4.39 4.32 2ptlA7 THR 9 HB 0.00 -0.14 -0.10 -0.04 4.32 4.04 2ptlA7 THR 9 HG23 0.00 -0.05 -0.25 -0.04 1.22 0.87 2ptlA7 PRO 10 HA 0.00 0.14 0.37 -0.51 4.44 4.44 2ptlA7 PRO 10 HB2 0.00 -0.33 -0.01 -0.04 2.28 1.90 2ptlA7 PRO 10 HB3 0.00 0.11 0.06 -0.04 2.02 2.16 2ptlA7 PRO 10 HG2 0.00 -0.00 0.04 -0.04 2.03 2.03 2ptlA7 PRO 10 HG3 0.00 0.12 0.05 -0.04 2.03 2.16 2ptlA7 PRO 10 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2ptlA7 PRO 10 HD3 0.00 0.20 0.08 -0.04 3.65 3.89 2ptlA7 GLU 11 H 0.00 0.09 -0.06 -0.55 8.60 8.09 2ptlA7 GLU 11 HA 0.00 -0.03 0.25 -0.75 4.29 3.76 2ptlA7 GLU 11 HB2 0.00 0.24 -0.61 -0.04 2.09 1.69 2ptlA7 GLU 11 HB3 0.00 0.00 0.26 -0.04 1.99 2.21 2ptlA7 GLU 11 HG2 0.00 -0.08 -0.00 -0.04 2.34 2.22 2ptlA7 GLU 11 HG3 0.00 0.05 -0.14 -0.04 2.34 2.22 2ptlA7 THR 12 H 0.00 -0.15 -0.14 -0.55 8.28 7.44 2ptlA7 THR 12 HA 0.00 0.06 0.35 -0.75 4.39 4.04 2ptlA7 THR 12 HB 0.00 -0.04 -0.15 -0.04 4.32 4.09 2ptlA7 THR 12 HG23 0.00 0.02 0.14 -0.04 1.22 1.35 2ptlA7 ASP 13 H 0.00 0.02 -0.08 -0.55 8.40 7.80 2ptlA7 ASP 13 HA 0.01 0.21 0.85 -0.75 4.63 4.94 2ptlA7 ASP 13 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 2ptlA7 ASP 13 HB3 0.01 0.08 -0.04 -0.04 2.70 2.70 2ptlA7 SER 14 H 0.01 0.12 -0.15 -0.55 8.46 7.89 2ptlA7 SER 14 HA 0.01 0.29 0.89 -0.75 4.49 4.93 2ptlA7 SER 14 HB2 0.01 0.05 0.03 -0.04 3.95 3.99 2ptlA7 SER 14 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 2ptlA7 GLU 15 H 0.01 -0.02 -0.15 -0.55 8.60 7.90 2ptlA7 GLU 15 HA 0.02 0.25 0.74 -0.75 4.29 4.54 2ptlA7 GLU 15 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 2ptlA7 GLU 15 HB3 0.02 -0.00 0.13 -0.04 1.99 2.09 2ptlA7 GLU 15 HG2 0.01 0.11 -0.10 -0.04 2.34 2.32 2ptlA7 GLU 15 HG3 0.01 -0.19 -0.71 -0.04 2.34 1.41 2ptlA7 GLU 16 H 0.02 0.10 0.07 -0.55 8.60 8.25 2ptlA7 GLU 16 HA 0.03 -0.08 0.32 -0.75 4.29 3.81 2ptlA7 GLU 16 HB2 0.03 0.02 0.07 -0.04 2.09 2.17 2ptlA7 GLU 16 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2ptlA7 GLU 16 HG2 0.01 -0.25 -0.51 -0.04 2.34 1.55 2ptlA7 GLU 16 HG3 0.02 0.37 -0.01 -0.04 2.34 2.68 2ptlA7 GLU 17 H 0.05 -0.05 -0.03 -0.55 8.60 8.03 2ptlA7 GLU 17 HA 0.04 0.30 0.90 -0.75 4.29 4.78 2ptlA7 GLU 17 HB2 0.05 0.01 -0.06 -0.04 2.09 2.05 2ptlA7 GLU 17 HB3 0.03 0.09 -0.02 -0.04 1.99 2.04 2ptlA7 GLU 17 HG2 0.04 -0.06 -0.18 -0.04 2.34 2.10 2ptlA7 GLU 17 HG3 0.06 -0.11 0.09 -0.04 2.34 2.34 2ptlA7 VAL 18 H 0.10 -0.06 0.02 -0.55 8.24 7.75 2ptlA7 VAL 18 HA 0.23 0.26 0.85 -0.75 4.13 4.72 2ptlA7 VAL 18 HB 0.43 0.11 -0.06 -0.04 2.12 2.56 2ptlA7 VAL 18 HG13 0.19 0.03 -0.21 -0.04 0.97 0.94 2ptlA7 VAL 18 HG23 0.14 -0.12 0.01 -0.04 0.95 0.94 2ptlA7 THR 19 H 0.19 0.28 -0.12 -0.55 8.28 8.08 2ptlA7 THR 19 HA 0.05 -0.08 0.82 -0.75 4.39 4.42 2ptlA7 THR 19 HB 0.00 0.10 -0.03 -0.04 4.32 4.35 2ptlA7 THR 19 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 2ptlA7 ILE 20 H -0.13 0.10 0.03 -0.55 8.25 7.71 2ptlA7 ILE 20 HA -1.20 0.18 0.66 -0.75 4.18 3.05 2ptlA7 ILE 20 HB -0.74 0.07 0.04 -0.04 1.89 1.22 2ptlA7 ILE 20 HG12 -0.32 0.03 0.05 -0.04 1.49 1.21 2ptlA7 ILE 20 HG13 -1.05 0.20 0.30 -0.04 1.21 0.62 2ptlA7 ILE 20 HG23 0.02 -0.06 -0.16 -0.04 0.93 0.70 2ptlA7 ILE 20 HD13 -0.70 -0.05 0.05 -0.04 0.88 0.14 2ptlA7 LYS 21 H -0.38 0.54 0.27 -0.55 8.42 8.30 2ptlA7 LYS 21 HA -0.32 0.08 0.79 -0.75 4.32 4.12 2ptlA7 LYS 21 HB2 -0.15 0.01 -0.18 -0.04 1.87 1.51 2ptlA7 LYS 21 HB3 -0.15 -0.11 -0.06 -0.04 1.79 1.42 2ptlA7 LYS 21 HG2 -0.19 -0.02 -0.04 -0.04 1.46 1.16 2ptlA7 LYS 21 HG3 -0.14 0.12 -0.20 -0.04 1.46 1.20 2ptlA7 LYS 21 HD2 -0.08 -0.05 -0.12 -0.04 1.69 1.41 2ptlA7 LYS 21 HD3 -0.10 -0.03 -0.12 -0.04 1.68 1.39 2ptlA7 LYS 21 HE2 -0.08 0.02 -0.10 -0.04 2.99 2.79 2ptlA7 LYS 21 HE3 -0.05 0.02 -0.11 -0.04 2.99 2.81 2ptlA7 ALA 22 H -0.31 0.25 0.05 -0.55 8.40 7.85 2ptlA7 ALA 22 HA -0.11 0.07 0.72 -0.75 4.34 4.25 2ptlA7 ALA 22 HB3 -0.04 -0.04 0.02 -0.04 1.41 1.30 2ptlA7 ASN 23 H -0.14 0.27 0.18 -0.55 8.53 8.29 2ptlA7 ASN 23 HA -0.09 -0.15 0.77 -0.75 4.76 4.54 2ptlA7 ASN 23 HB2 -0.12 -0.05 0.21 -0.04 2.88 2.87 2ptlA7 ASN 23 HB3 -0.10 0.13 0.06 -0.04 2.79 2.84 2ptlA7 ASN 23 HD21 -0.07 0.00 -0.04 -0.04 7.03 6.88 2ptlA7 ASN 23 HD22 -0.06 0.01 -0.06 -0.04 7.74 7.59 2ptlA7 LEU 24 H -0.01 0.45 0.15 -0.55 8.37 8.42 2ptlA7 LEU 24 HA -0.06 0.14 0.90 -0.75 4.35 4.56 2ptlA7 LEU 24 HB2 0.19 -0.06 0.11 -0.04 1.64 1.85 2ptlA7 LEU 24 HB3 0.20 0.02 -0.01 -0.04 1.64 1.80 2ptlA7 LEU 24 HG 0.15 -0.09 -0.12 -0.04 1.64 1.54 2ptlA7 LEU 24 HD13 0.24 0.01 -0.11 -0.04 0.93 1.03 2ptlA7 LEU 24 HD23 0.13 0.02 -0.43 -0.04 0.89 0.57 2ptlA7 ILE 25 H -0.33 0.48 0.08 -0.55 8.25 7.93 2ptlA7 ILE 25 HA 0.00 0.05 1.08 -0.75 4.18 4.55 2ptlA7 ILE 25 HB -0.16 0.08 0.31 -0.04 1.89 2.07 2ptlA7 ILE 25 HG12 -0.05 -0.01 -0.16 -0.04 1.49 1.22 2ptlA7 ILE 25 HG13 -0.14 0.07 -0.06 -0.04 1.21 1.04 2ptlA7 ILE 25 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.83 2ptlA7 ILE 25 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 2ptlA7 PHE 26 H 0.23 0.39 0.32 -0.55 8.34 8.72 2ptlA7 PHE 26 HA 0.27 0.17 0.78 -0.75 4.62 5.09 2ptlA7 PHE 26 HB2 0.04 0.18 0.15 -0.04 3.15 3.48 2ptlA7 PHE 26 HB3 0.03 -0.25 0.14 -0.04 3.06 2.94 2ptlA7 PHE 26 HD2 -0.04 0.16 -0.04 -0.04 7.28 7.32 2ptlA7 PHE 26 HE2 -0.52 -0.00 -0.09 -0.04 7.38 6.73 2ptlA7 PHE 26 HZ -0.67 0.02 -0.06 -0.04 7.32 6.57 2ptlA7 ALA 27 H 0.26 0.12 0.13 -0.55 8.40 8.37 2ptlA7 ALA 27 HA 0.09 0.15 0.58 -0.75 4.34 4.40 2ptlA7 ALA 27 HB3 0.09 0.04 0.13 -0.04 1.41 1.63 2ptlA7 ASN 28 H 0.14 -0.19 0.02 -0.55 8.53 7.96 2ptlA7 ASN 28 HA 0.05 0.23 0.68 -0.75 4.76 4.97 2ptlA7 ASN 28 HB2 0.01 0.04 -0.08 -0.04 2.88 2.81 2ptlA7 ASN 28 HB3 0.03 0.10 -0.04 -0.04 2.79 2.84 2ptlA7 ASN 28 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 2ptlA7 ASN 28 HD22 0.04 -0.00 0.00 -0.04 7.74 7.74 2ptlA7 GLY 29 H 0.04 -0.07 0.12 -0.55 8.43 7.98 2ptlA7 GLY 29 HA2 -0.11 0.07 0.36 -0.51 4.01 3.81 2ptlA7 GLY 29 HA3 -0.28 -0.00 0.32 -0.51 4.01 3.53 2ptlA7 SER 30 H 0.13 -0.03 -0.39 -0.55 8.46 7.62 2ptlA7 SER 30 HA 0.05 0.09 0.22 -0.75 4.49 4.09 2ptlA7 SER 30 HB2 -0.09 -0.05 -0.51 -0.04 3.95 3.27 2ptlA7 SER 30 HB3 0.04 -0.02 -0.06 -0.04 3.93 3.85 2ptlA7 THR 31 H 0.08 0.21 0.15 -0.55 8.28 8.18 2ptlA7 THR 31 HA 0.18 0.11 1.14 -0.75 4.39 5.07 2ptlA7 THR 31 HB 0.07 0.05 -0.02 -0.04 4.32 4.39 2ptlA7 THR 31 HG23 0.04 -0.01 0.06 -0.04 1.22 1.26 2ptlA7 GLN 32 H 0.10 0.59 0.34 -0.55 8.47 8.96 2ptlA7 GLN 32 HA 0.04 0.15 0.70 -0.75 4.36 4.50 2ptlA7 GLN 32 HB2 0.14 0.01 -0.30 -0.04 2.15 1.96 2ptlA7 GLN 32 HB3 0.11 -0.05 -0.07 -0.04 2.02 1.97 2ptlA7 GLN 32 HG2 0.03 -0.08 0.17 -0.04 2.40 2.48 2ptlA7 GLN 32 HG3 0.05 0.07 0.02 -0.04 2.39 2.48 2ptlA7 GLN 32 HE21 0.05 0.02 -0.07 -0.04 6.97 6.93 2ptlA7 GLN 32 HE22 0.05 -0.00 -0.05 -0.04 7.69 7.65 2ptlA7 THR 33 H 0.00 0.25 0.10 -0.55 8.28 8.08 2ptlA7 THR 33 HA -0.05 -0.03 0.97 -0.75 4.39 4.52 2ptlA7 THR 33 HB -0.09 -0.01 -0.05 -0.04 4.32 4.14 2ptlA7 THR 33 HG23 -0.04 0.01 -0.21 -0.04 1.22 0.94 2ptlA7 ALA 34 H -0.08 0.35 0.26 -0.55 8.40 8.37 2ptlA7 ALA 34 HA -0.20 0.12 0.90 -0.75 4.34 4.41 2ptlA7 ALA 34 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.31 2ptlA7 GLU 35 H -0.47 0.24 0.20 -0.55 8.60 8.03 2ptlA7 GLU 35 HA -1.08 0.09 0.72 -0.75 4.29 3.27 2ptlA7 GLU 35 HB2 -0.32 0.26 0.06 -0.04 2.09 2.05 2ptlA7 GLU 35 HB3 -0.32 -0.08 -0.12 -0.04 1.99 1.43 2ptlA7 GLU 35 HG2 -0.27 -0.02 0.02 -0.04 2.34 2.03 2ptlA7 GLU 35 HG3 -0.17 0.00 -0.07 -0.04 2.34 2.06 2ptlA7 PHE 36 H -0.45 0.20 -0.20 -0.55 8.34 7.34 2ptlA7 PHE 36 HA -0.11 0.14 0.78 -0.75 4.62 4.68 2ptlA7 PHE 36 HB2 -0.12 -0.03 0.13 -0.04 3.15 3.08 2ptlA7 PHE 36 HB3 -0.12 0.06 0.05 -0.04 3.06 3.00 2ptlA7 PHE 36 HD2 -0.27 0.01 -0.13 -0.04 7.28 6.85 2ptlA7 PHE 36 HE2 -0.88 0.06 -0.17 -0.04 7.38 6.35 2ptlA7 PHE 36 HZ -0.30 -0.00 -0.04 -0.04 7.32 6.94 2ptlA7 LYS 37 H -0.02 0.13 0.05 -0.55 8.42 8.03 2ptlA7 LYS 37 HA 0.01 0.04 0.78 -0.75 4.32 4.40 2ptlA7 LYS 37 HB2 0.04 -0.08 0.06 -0.04 1.87 1.85 2ptlA7 LYS 37 HB3 -0.01 0.01 0.16 -0.04 1.79 1.90 2ptlA7 LYS 37 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 2ptlA7 LYS 37 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 2ptlA7 LYS 37 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 2ptlA7 LYS 37 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 2ptlA7 LYS 37 HE2 -0.03 0.05 0.00 -0.04 2.99 2.97 2ptlA7 LYS 37 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 2ptlA7 GLY 38 H 0.08 0.38 0.14 -0.55 8.43 8.48 2ptlA7 GLY 38 HA2 0.06 -0.10 0.43 -0.51 4.01 3.89 2ptlA7 GLY 38 HA3 0.05 0.19 0.87 -0.51 4.01 4.60 2ptlA7 THR 39 H 0.06 0.27 -0.28 -0.55 8.28 7.78 2ptlA7 THR 39 HA 0.11 0.16 0.70 -0.75 4.39 4.61 2ptlA7 THR 39 HB 0.05 0.07 0.02 -0.04 4.32 4.41 2ptlA7 THR 39 HG23 0.01 0.05 -0.17 -0.04 1.22 1.06 2ptlA7 PHE 40 H 0.22 0.01 0.11 -0.55 8.34 8.13 2ptlA7 PHE 40 HA 0.39 0.37 0.98 -0.75 4.62 5.60 2ptlA7 PHE 40 HB2 0.11 0.10 -0.03 -0.04 3.15 3.28 2ptlA7 PHE 40 HB3 0.10 -0.18 0.26 -0.04 3.06 3.20 2ptlA7 PHE 40 HD2 0.04 -0.11 0.03 -0.04 7.28 7.21 2ptlA7 PHE 40 HE2 -0.50 0.05 -0.02 -0.04 7.38 6.86 2ptlA7 PHE 40 HZ -0.48 0.09 -0.06 -0.04 7.32 6.83 2ptlA7 GLU 41 H 0.66 0.23 0.20 -0.55 8.60 9.14 2ptlA7 GLU 41 HA 0.08 0.22 0.64 -0.75 4.29 4.48 2ptlA7 GLU 41 HB2 0.54 0.10 0.16 -0.04 2.09 2.85 2ptlA7 GLU 41 HB3 0.25 0.01 0.12 -0.04 1.99 2.33 2ptlA7 GLU 41 HG2 0.11 -0.10 0.20 -0.04 2.34 2.52 2ptlA7 GLU 41 HG3 0.16 0.11 0.16 -0.04 2.34 2.73 2ptlA7 LYS 42 H 0.14 -0.02 -0.35 -0.55 8.42 7.63 2ptlA7 LYS 42 HA 0.03 0.16 0.51 -0.75 4.32 4.27 2ptlA7 LYS 42 HB2 0.03 0.00 -0.02 -0.04 1.87 1.85 2ptlA7 LYS 42 HB3 0.02 0.09 0.09 -0.04 1.79 1.95 2ptlA7 LYS 42 HG2 0.08 0.03 0.01 -0.04 1.46 1.53 2ptlA7 LYS 42 HG3 0.10 -0.17 0.10 -0.04 1.46 1.45 2ptlA7 LYS 42 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 2ptlA7 LYS 42 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 2ptlA7 LYS 42 HE2 0.07 -0.06 0.06 -0.04 2.99 3.02 2ptlA7 LYS 42 HE3 0.05 0.01 0.03 -0.04 2.99 3.04 2ptlA7 ALA 43 H -0.03 0.26 -0.49 -0.55 8.40 7.60 2ptlA7 ALA 43 HA -0.24 0.13 0.64 -0.75 4.34 4.12 2ptlA7 ALA 43 HB3 -0.13 0.03 -0.03 -0.04 1.41 1.24 2ptlA7 THR 44 H -0.06 0.13 -0.31 -0.55 8.28 7.49 2ptlA7 THR 44 HA -0.04 0.14 0.44 -0.75 4.39 4.18 2ptlA7 THR 44 HB 0.05 -0.00 0.01 -0.04 4.32 4.33 2ptlA7 THR 44 HG23 0.01 0.04 0.05 -0.04 1.22 1.27 2ptlA7 SER 45 H 0.00 0.27 -0.17 -0.55 8.46 8.02 2ptlA7 SER 45 HA 0.10 0.09 0.50 -0.75 4.49 4.42 2ptlA7 SER 45 HB2 -0.00 0.06 0.02 -0.04 3.95 3.99 2ptlA7 SER 45 HB3 0.01 0.02 0.04 -0.04 3.93 3.97 2ptlA7 GLU 46 H -0.10 0.16 -0.40 -0.55 8.60 7.72 2ptlA7 GLU 46 HA -0.06 0.06 0.39 -0.75 4.29 3.92 2ptlA7 GLU 46 HB2 -0.15 0.08 0.14 -0.04 2.09 2.12 2ptlA7 GLU 46 HB3 -0.41 0.04 0.11 -0.04 1.99 1.68 2ptlA7 GLU 46 HG2 -0.22 0.00 -0.00 -0.04 2.34 2.08 2ptlA7 GLU 46 HG3 -0.40 0.00 -0.10 -0.04 2.34 1.81 2ptlA7 ALA 47 H -0.16 0.34 -0.64 -0.55 8.40 7.39 2ptlA7 ALA 47 HA 0.03 0.06 0.55 -0.75 4.34 4.23 2ptlA7 ALA 47 HB3 0.20 0.09 0.11 -0.04 1.41 1.77 2ptlA7 TYR 48 H 0.16 0.52 -0.01 -0.55 8.29 8.41 2ptlA7 TYR 48 HA 0.13 0.01 0.37 -0.75 4.56 4.32 2ptlA7 TYR 48 HB2 0.05 0.13 0.21 -0.04 3.06 3.41 2ptlA7 TYR 48 HB3 0.06 0.04 0.02 -0.04 2.98 3.07 2ptlA7 TYR 48 HD2 0.12 0.02 0.00 -0.04 7.15 7.25 2ptlA7 TYR 48 HE2 0.05 0.01 -0.02 -0.04 6.85 6.84 2ptlA7 ALA 49 H 0.17 0.38 -0.60 -0.55 8.40 7.80 2ptlA7 ALA 49 HA 0.17 0.05 0.50 -0.75 4.34 4.31 2ptlA7 ALA 49 HB3 0.07 0.06 0.03 -0.04 1.41 1.53 2ptlA7 TYR 50 H 0.22 0.14 -0.55 -0.55 8.29 7.54 2ptlA7 TYR 50 HA 0.08 0.01 0.38 -0.75 4.56 4.27 2ptlA7 TYR 50 HB2 0.10 0.10 0.31 -0.04 3.06 3.54 2ptlA7 TYR 50 HB3 0.17 0.10 0.22 -0.04 2.98 3.43 2ptlA7 TYR 50 HD2 0.13 0.03 -0.07 -0.04 7.15 7.20 2ptlA7 TYR 50 HE2 0.10 -0.02 -0.05 -0.04 6.85 6.83 2ptlA7 ALA 51 H 0.21 0.56 -0.15 -0.55 8.40 8.46 2ptlA7 ALA 51 HA 0.12 0.03 0.37 -0.75 4.34 4.10 2ptlA7 ALA 51 HB3 -0.16 0.01 -0.02 -0.04 1.41 1.21 2ptlA7 ASP 52 H 0.21 0.16 -0.93 -0.55 8.40 7.29 2ptlA7 ASP 52 HA 0.24 -0.02 0.41 -0.75 4.63 4.51 2ptlA7 ASP 52 HB2 0.21 0.09 0.23 -0.04 2.71 3.19 2ptlA7 ASP 52 HB3 0.11 0.14 0.15 -0.04 2.70 3.07 2ptlA7 THR 53 H 0.04 0.58 -0.19 -0.55 8.28 8.17 2ptlA7 THR 53 HA 0.01 0.05 0.55 -0.75 4.39 4.25 2ptlA7 THR 53 HB -0.02 0.04 0.11 -0.04 4.32 4.41 2ptlA7 THR 53 HG23 -0.18 0.08 -0.07 -0.04 1.22 1.02 2ptlA7 LEU 54 H 0.04 0.25 -0.97 -0.55 8.37 7.14 2ptlA7 LEU 54 HA -0.08 0.10 0.52 -0.75 4.35 4.15 2ptlA7 LEU 54 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 2ptlA7 LEU 54 HB3 -0.04 -0.01 0.19 -0.04 1.64 1.73 2ptlA7 LEU 54 HG -0.06 -0.05 -0.00 -0.04 1.64 1.48 2ptlA7 LEU 54 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.81 2ptlA7 LEU 54 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 2ptlA7 LYS 55 H 0.00 0.39 -1.04 -0.55 8.42 7.22 2ptlA7 LYS 55 HA 0.05 -0.04 0.55 -0.75 4.32 4.13 2ptlA7 LYS 55 HB2 0.03 -0.08 0.18 -0.04 1.87 1.96 2ptlA7 LYS 55 HB3 0.05 0.18 0.11 -0.04 1.79 2.08 2ptlA7 LYS 55 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 2ptlA7 LYS 55 HG3 0.00 -0.04 0.10 -0.04 1.46 1.49 2ptlA7 LYS 55 HD2 0.03 0.19 0.12 -0.04 1.69 1.98 2ptlA7 LYS 55 HD3 -0.00 0.26 0.05 -0.04 1.68 1.94 2ptlA7 LYS 55 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 2ptlA7 LYS 55 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2ptlA7 LYS 56 H -0.06 0.51 -0.27 -0.55 8.42 8.05 2ptlA7 LYS 56 HA -0.06 0.16 0.48 -0.75 4.32 4.14 2ptlA7 LYS 56 HB2 -0.17 0.02 0.13 -0.04 1.87 1.81 2ptlA7 LYS 56 HB3 -0.16 0.03 0.00 -0.04 1.79 1.62 2ptlA7 LYS 56 HG2 -0.20 0.11 -0.02 -0.04 1.46 1.32 2ptlA7 LYS 56 HG3 -0.13 -0.12 -0.14 -0.04 1.46 1.03 2ptlA7 LYS 56 HD2 -1.35 -0.04 -0.06 -0.04 1.69 0.20 2ptlA7 LYS 56 HD3 -0.45 -0.01 -0.07 -0.04 1.68 1.10 2ptlA7 LYS 56 HE2 -0.35 0.02 -0.02 -0.04 2.99 2.60 2ptlA7 LYS 56 HE3 -0.36 0.02 -0.04 -0.04 2.99 2.56 2ptlA7 ASP 57 H 0.00 -0.02 -0.79 -0.55 8.40 7.04 2ptlA7 ASP 57 HA 0.02 0.01 0.19 -0.75 4.63 4.09 2ptlA7 ASP 57 HB2 -0.02 -0.00 -0.30 -0.04 2.71 2.35 2ptlA7 ASP 57 HB3 -0.02 0.10 0.45 -0.04 2.70 3.18 2ptlA7 ASN 58 H 0.06 -0.04 -0.01 -0.55 8.53 8.00 2ptlA7 ASN 58 HA 0.11 0.14 0.59 -0.75 4.76 4.84 2ptlA7 ASN 58 HB2 0.27 -0.14 0.15 -0.04 2.88 3.11 2ptlA7 ASN 58 HB3 0.34 0.02 -0.06 -0.04 2.79 3.05 2ptlA7 ASN 58 HD21 0.08 -0.06 0.20 -0.04 7.03 7.20 2ptlA7 ASN 58 HD22 -0.04 0.09 0.18 -0.04 7.74 7.93 2ptlA7 GLY 59 H 0.17 -0.10 0.17 -0.55 8.43 8.12 2ptlA7 GLY 59 HA2 0.07 0.05 0.26 -0.51 4.01 3.88 2ptlA7 GLY 59 HA3 0.09 0.23 0.84 -0.51 4.01 4.66 2ptlA7 GLU 60 H 0.18 -0.15 0.20 -0.55 8.60 8.28 2ptlA7 GLU 60 HA 0.08 0.06 0.36 -0.75 4.29 4.04 2ptlA7 GLU 60 HB2 -0.01 0.31 -0.00 -0.04 2.09 2.35 2ptlA7 GLU 60 HB3 -0.15 -0.01 0.21 -0.04 1.99 2.00 2ptlA7 GLU 60 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 2ptlA7 GLU 60 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 2ptlA7 TYR 61 H -0.62 0.22 0.20 -0.55 8.29 7.53 2ptlA7 TYR 61 HA -0.08 0.30 0.66 -0.75 4.56 4.68 2ptlA7 TYR 61 HB2 -0.48 -0.22 -0.21 -0.04 3.06 2.11 2ptlA7 TYR 61 HB3 -0.52 0.01 -0.58 -0.04 2.98 1.85 2ptlA7 TYR 61 HD2 0.03 -0.02 -0.54 -0.04 7.15 6.58 2ptlA7 TYR 61 HE2 -0.18 0.08 -0.21 -0.04 6.85 6.50 2ptlA7 THR 62 H 0.03 0.28 0.20 -0.55 8.28 8.24 2ptlA7 THR 62 HA 0.02 0.16 0.94 -0.75 4.39 4.76 2ptlA7 THR 62 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2ptlA7 THR 62 HG23 -0.02 -0.01 0.12 -0.04 1.22 1.27 2ptlA7 VAL 63 H 0.14 0.16 0.10 -0.55 8.24 8.08 2ptlA7 VAL 63 HA -0.09 0.06 0.44 -0.75 4.13 3.79 2ptlA7 VAL 63 HB -0.16 0.01 0.02 -0.04 2.12 1.95 2ptlA7 VAL 63 HG13 0.30 -0.01 0.07 -0.04 0.97 1.28 2ptlA7 VAL 63 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.64 2ptlA7 ASP 64 H -0.08 0.26 -0.02 -0.55 8.40 8.01 2ptlA7 ASP 64 HA -0.01 0.09 0.65 -0.75 4.63 4.61 2ptlA7 ASP 64 HB2 -0.06 -0.26 0.25 -0.04 2.71 2.60 2ptlA7 ASP 64 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 2ptlA7 VAL 65 H 0.02 0.20 0.16 -0.55 8.24 8.07 2ptlA7 VAL 65 HA 0.02 0.15 0.73 -0.75 4.13 4.29 2ptlA7 VAL 65 HB 0.03 0.00 0.19 -0.04 2.12 2.31 2ptlA7 VAL 65 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.88 2ptlA7 VAL 65 HG23 0.07 0.01 -0.11 -0.04 0.95 0.88 2ptlA7 ALA 66 H 0.02 0.56 0.33 -0.55 8.40 8.76 2ptlA7 ALA 66 HA 0.02 0.13 0.72 -0.75 4.34 4.47 2ptlA7 ALA 66 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39 2ptlA7 ASP 67 H 0.03 0.23 0.18 -0.55 8.40 8.29 2ptlA7 ASP 67 HA 0.05 0.11 0.35 -0.75 4.63 4.39 2ptlA7 ASP 67 HB2 0.05 0.00 -0.22 -0.04 2.71 2.49 2ptlA7 ASP 67 HB3 0.11 -0.21 0.40 -0.04 2.70 2.97 2ptlA7 LYS 68 H 0.05 0.06 -0.11 -0.55 8.42 7.86 2ptlA7 LYS 68 HA 0.05 0.03 0.22 -0.75 4.32 3.88 2ptlA7 LYS 68 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 2ptlA7 LYS 68 HB3 0.04 -0.07 -0.25 -0.04 1.79 1.47 2ptlA7 LYS 68 HG2 0.05 -0.03 -0.07 -0.04 1.46 1.37 2ptlA7 LYS 68 HG3 0.13 0.10 0.04 -0.04 1.46 1.69 2ptlA7 LYS 68 HD2 0.22 -0.01 0.03 -0.04 1.69 1.89 2ptlA7 LYS 68 HD3 0.05 -0.03 0.06 -0.04 1.68 1.71 2ptlA7 LYS 68 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2ptlA7 LYS 68 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2ptlA7 GLY 69 H 0.08 -0.01 -0.51 -0.55 8.43 7.45 2ptlA7 GLY 69 HA2 0.08 -0.03 0.20 -0.51 4.01 3.74 2ptlA7 GLY 69 HA3 0.12 0.10 0.47 -0.51 4.01 4.19 2ptlA7 TYR 70 H 0.14 0.20 -0.11 -0.55 8.29 7.97 2ptlA7 TYR 70 HA -0.19 0.15 0.91 -0.75 4.56 4.68 2ptlA7 TYR 70 HB2 -0.02 0.25 -0.08 -0.04 3.06 3.17 2ptlA7 TYR 70 HB3 -0.07 -0.05 0.02 -0.04 2.98 2.85 2ptlA7 TYR 70 HD2 -0.39 0.11 0.01 -0.04 7.15 6.84 2ptlA7 TYR 70 HE2 -1.31 -0.11 -0.41 -0.04 6.85 4.98 2ptlA7 THR 71 H 0.07 0.32 0.24 -0.55 8.28 8.36 2ptlA7 THR 71 HA -0.10 0.11 0.80 -0.75 4.39 4.44 2ptlA7 THR 71 HB -0.01 -0.07 -0.05 -0.04 4.32 4.16 2ptlA7 THR 71 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.94 2ptlA7 LEU 72 H -0.10 0.25 -0.07 -0.55 8.37 7.90 2ptlA7 LEU 72 HA -0.06 0.56 1.04 -0.75 4.35 5.13 2ptlA7 LEU 72 HB2 -0.16 -0.06 0.12 -0.04 1.64 1.49 2ptlA7 LEU 72 HB3 -0.09 0.01 -0.06 -0.04 1.64 1.46 2ptlA7 LEU 72 HG -0.08 0.25 0.18 -0.04 1.64 1.95 2ptlA7 LEU 72 HD13 -0.02 -0.03 0.05 -0.04 0.93 0.89 2ptlA7 LEU 72 HD23 -0.02 0.01 -0.49 -0.04 0.89 0.35 2ptlA7 ASN 73 H -0.08 0.36 0.07 -0.55 8.53 8.34 2ptlA7 ASN 73 HA -0.14 0.00 0.63 -0.75 4.76 4.51 2ptlA7 ASN 73 HB2 -0.08 -0.01 0.20 -0.04 2.88 2.94 2ptlA7 ASN 73 HB3 -0.09 0.07 0.03 -0.04 2.79 2.76 2ptlA7 ASN 73 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 2ptlA7 ASN 73 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.66 2ptlA7 ILE 74 H -0.27 0.40 0.31 -0.55 8.25 8.14 2ptlA7 ILE 74 HA -0.36 0.15 0.57 -0.75 4.18 3.79 2ptlA7 ILE 74 HB -0.70 0.24 0.29 -0.04 1.89 1.68 2ptlA7 ILE 74 HG12 -0.87 -0.06 -0.08 -0.04 1.49 0.43 2ptlA7 ILE 74 HG13 -0.41 -0.12 -0.17 -0.04 1.21 0.47 2ptlA7 ILE 74 HG23 -2.09 -0.06 -0.15 -0.04 0.93 -1.41 2ptlA7 ILE 74 HD13 -0.27 -0.00 0.00 -0.04 0.88 0.57 2ptlA7 LYS 75 H -0.33 0.14 0.13 -0.55 8.42 7.81 2ptlA7 LYS 75 HA -0.34 0.29 0.96 -0.75 4.32 4.48 2ptlA7 LYS 75 HB2 -0.13 0.02 -0.07 -0.04 1.87 1.65 2ptlA7 LYS 75 HB3 -0.09 -0.07 0.17 -0.04 1.79 1.76 2ptlA7 LYS 75 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.28 2ptlA7 LYS 75 HG3 -0.07 0.17 -0.05 -0.04 1.46 1.47 2ptlA7 LYS 75 HD2 -0.09 0.01 -0.02 -0.04 1.69 1.55 2ptlA7 LYS 75 HD3 -0.09 -0.03 -0.14 -0.04 1.68 1.38 2ptlA7 LYS 75 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.91 2ptlA7 LYS 75 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.82 2ptlA7 PHE 76 H -0.50 0.45 0.12 -0.55 8.34 7.85 2ptlA7 PHE 76 HA 0.12 0.31 0.59 -0.75 4.62 4.89 2ptlA7 PHE 76 HB2 0.02 -0.08 -0.02 -0.04 3.15 3.03 2ptlA7 PHE 76 HB3 0.12 -0.12 -0.04 -0.04 3.06 2.98 2ptlA7 PHE 76 HD2 -0.45 0.09 -0.32 -0.04 7.28 6.55 2ptlA7 PHE 76 HE2 -0.61 -0.08 -0.16 -0.04 7.38 6.48 2ptlA7 PHE 76 HZ -0.36 0.02 -0.03 -0.04 7.32 6.91 2ptlA7 ALA 77 H 0.16 0.54 0.10 -0.55 8.40 8.66 2ptlA7 ALA 77 HA 0.08 0.03 0.36 -0.75 4.34 4.06 2ptlA7 ALA 77 HB3 0.07 -0.00 0.09 -0.04 1.41 1.53 2ptlA7 GLY 78 H 0.14 0.10 -0.44 -0.55 8.43 7.68 2ptlA7 GLY 78 HA2 0.12 0.05 0.33 -0.51 4.01 4.00 2ptlA7 GLY 78 HA3 0.13 0.02 0.50 -0.51 4.01 4.15