============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 5 1.000 -5.141 4.882 1.135 -99.200 -91.000 TYR 28 0.840 5.268 -1.303 0.286 -99.200 -91.000 TYR 31 0.840 -2.039 0.634 3.633 -99.200 -91.000 PHE 47 1.000 17.960 -9.762 5.508 -99.200 -91.000 TYR 53 0.840 13.079 -5.995 -7.482 -99.200 -91.000 TRP 55 1.040 10.794 2.434 0.627 -99.200 -91.000 TRP6 55 1.020 12.086 4.131 -0.348 -99.200 -91.000 TRP 58 1.040 5.534 4.557 -0.893 -99.200 -91.000 TRP6 58 1.020 6.294 4.150 1.288 -99.200 -91.000 TYR 73 0.840 -5.970 1.483 -1.952 -99.200 -91.000 TYR 84 0.840 -7.489 -10.246 -3.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1st7A1 VAL 1 HA 0.00 0.01 0.22 -0.75 4.13 3.61 1st7A1 VAL 1 HB 0.01 -0.04 0.10 -0.04 2.12 2.16 1st7A1 VAL 1 HG13 0.01 0.03 0.06 -0.04 0.97 1.03 1st7A1 VAL 1 HG23 0.03 -0.05 0.01 -0.04 0.95 0.90 1st7A1 SER 2 H -0.01 0.24 0.12 -0.55 8.46 8.26 1st7A1 SER 2 HA 0.09 0.05 0.48 -0.75 4.49 4.36 1st7A1 SER 2 HB2 -0.02 0.03 0.12 -0.04 3.95 4.03 1st7A1 SER 2 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 1st7A1 GLN 3 H 0.06 0.14 -0.59 -0.55 8.47 7.54 1st7A1 GLN 3 HA 0.06 0.16 0.54 -0.75 4.36 4.37 1st7A1 GLN 3 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 1st7A1 GLN 3 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1st7A1 GLN 3 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 1st7A1 GLN 3 HG3 0.03 -0.00 -0.11 -0.04 2.39 2.27 1st7A1 GLN 3 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 1st7A1 GLN 3 HE22 0.02 0.03 -0.01 -0.04 7.69 7.70 1st7A1 LEU 4 H 0.08 0.30 0.00 -0.55 8.37 8.20 1st7A1 LEU 4 HA 0.05 0.07 0.40 -0.75 4.35 4.12 1st7A1 LEU 4 HB2 0.09 -0.02 0.01 -0.04 1.64 1.68 1st7A1 LEU 4 HB3 0.06 0.03 0.11 -0.04 1.64 1.79 1st7A1 LEU 4 HG 0.12 -0.01 0.17 -0.04 1.64 1.88 1st7A1 LEU 4 HD13 0.08 0.01 0.06 -0.04 0.93 1.03 1st7A1 LEU 4 HD23 0.05 -0.01 0.11 -0.04 0.89 1.00 1st7A1 PHE 5 H 0.21 0.16 -0.36 -0.55 8.34 7.80 1st7A1 PHE 5 HA 0.09 0.02 0.51 -0.75 4.62 4.48 1st7A1 PHE 5 HB2 -0.04 0.05 0.10 -0.04 3.15 3.22 1st7A1 PHE 5 HB3 -0.06 0.11 0.12 -0.04 3.06 3.19 1st7A1 PHE 5 HD2 -0.36 0.05 -0.08 -0.04 7.28 6.85 1st7A1 PHE 5 HE2 -0.54 0.06 -0.20 -0.04 7.38 6.66 1st7A1 PHE 5 HZ -0.49 0.23 0.12 -0.04 7.32 7.14 1st7A1 GLU 6 H 0.10 0.46 -0.25 -0.55 8.60 8.37 1st7A1 GLU 6 HA -0.25 -0.01 0.43 -0.75 4.29 3.71 1st7A1 GLU 6 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 1st7A1 GLU 6 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1st7A1 GLU 6 HG2 0.08 -0.07 -0.07 -0.04 2.34 2.24 1st7A1 GLU 6 HG3 0.26 0.19 0.09 -0.04 2.34 2.84 1st7A1 GLU 7 H -0.00 0.21 -0.34 -0.55 8.60 7.92 1st7A1 GLU 7 HA -0.01 0.09 0.64 -0.75 4.29 4.25 1st7A1 GLU 7 HB2 0.02 0.08 0.21 -0.04 2.09 2.36 1st7A1 GLU 7 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 1st7A1 GLU 7 HG2 0.02 0.21 -0.05 -0.04 2.34 2.47 1st7A1 GLU 7 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.24 1st7A1 LYS 8 H 0.01 0.59 -0.01 -0.55 8.42 8.45 1st7A1 LYS 8 HA 0.00 0.07 0.38 -0.75 4.32 4.03 1st7A1 LYS 8 HB2 0.12 0.15 0.17 -0.04 1.87 2.28 1st7A1 LYS 8 HB3 0.06 -0.08 0.00 -0.04 1.79 1.73 1st7A1 LYS 8 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1st7A1 LYS 8 HG3 0.03 -0.03 0.01 -0.04 1.46 1.42 1st7A1 LYS 8 HD2 0.09 0.06 -0.01 -0.04 1.69 1.79 1st7A1 LYS 8 HD3 0.04 -0.04 0.01 -0.04 1.68 1.66 1st7A1 LYS 8 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1st7A1 LYS 8 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1st7A1 ALA 9 H -0.16 0.81 0.08 -0.55 8.40 8.58 1st7A1 ALA 9 HA 0.10 -0.01 0.29 -0.75 4.34 3.97 1st7A1 ALA 9 HB3 -0.63 -0.00 0.03 -0.04 1.41 0.77 1st7A1 LYS 10 H -0.14 0.25 -0.28 -0.55 8.42 7.69 1st7A1 LYS 10 HA -0.16 0.03 0.37 -0.75 4.32 3.81 1st7A1 LYS 10 HB2 -0.06 0.23 0.00 -0.04 1.87 2.00 1st7A1 LYS 10 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 1st7A1 LYS 10 HG2 -0.05 -0.14 0.03 -0.04 1.46 1.26 1st7A1 LYS 10 HG3 -0.03 0.17 0.10 -0.04 1.46 1.66 1st7A1 LYS 10 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1st7A1 LYS 10 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1st7A1 LYS 10 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1st7A1 LYS 10 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.88 1st7A1 ALA 11 H -0.07 0.21 -0.62 -0.55 8.40 7.39 1st7A1 ALA 11 HA -0.05 0.13 0.65 -0.75 4.34 4.32 1st7A1 ALA 11 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1st7A1 VAL 12 H -0.06 0.38 0.02 -0.55 8.24 8.03 1st7A1 VAL 12 HA -0.07 0.05 0.27 -0.75 4.13 3.63 1st7A1 VAL 12 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 1st7A1 VAL 12 HG13 0.03 0.01 0.01 -0.04 0.97 0.98 1st7A1 VAL 12 HG23 -0.04 0.02 0.06 -0.04 0.95 0.96 1st7A1 ASN 13 H -0.17 0.35 -0.41 -0.55 8.53 7.75 1st7A1 ASN 13 HA -0.16 0.03 0.54 -0.75 4.76 4.42 1st7A1 ASN 13 HB2 -0.23 0.08 0.00 -0.04 2.88 2.69 1st7A1 ASN 13 HB3 -0.16 -0.03 -0.02 -0.04 2.79 2.54 1st7A1 ASN 13 HD21 -0.61 0.53 -0.01 -0.04 7.03 6.91 1st7A1 ASN 13 HD22 -1.48 -0.11 -0.09 -0.04 7.74 6.03 1st7A1 GLU 14 H -0.09 0.44 -0.44 -0.55 8.60 7.96 1st7A1 GLU 14 HA -0.06 0.13 0.74 -0.75 4.29 4.34 1st7A1 GLU 14 HB2 -0.04 -0.06 0.14 -0.04 2.09 2.09 1st7A1 GLU 14 HB3 -0.05 -0.03 -0.20 -0.04 1.99 1.66 1st7A1 GLU 14 HG2 -0.06 0.19 0.01 -0.04 2.34 2.44 1st7A1 GLU 14 HG3 -0.04 0.02 -0.04 -0.04 2.34 2.23 1st7A1 LEU 15 H -0.09 0.10 -0.10 -0.55 8.37 7.74 1st7A1 LEU 15 HA -0.03 0.09 0.43 -0.75 4.35 4.07 1st7A1 LEU 15 HB2 -0.07 0.01 0.00 -0.04 1.64 1.53 1st7A1 LEU 15 HB3 -0.10 0.05 -0.25 -0.04 1.64 1.30 1st7A1 LEU 15 HG 0.02 0.21 -0.14 -0.04 1.64 1.69 1st7A1 LEU 15 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1st7A1 LEU 15 HD23 0.06 -0.05 -0.22 -0.04 0.89 0.63 1st7A1 PRO 16 HA -0.03 0.10 0.37 -0.51 4.44 4.37 1st7A1 PRO 16 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.24 1st7A1 PRO 16 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 1st7A1 PRO 16 HG2 0.01 0.07 0.01 -0.04 2.03 2.08 1st7A1 PRO 16 HG3 -0.00 0.03 0.13 -0.04 2.03 2.15 1st7A1 PRO 16 HD2 -0.00 0.23 0.18 -0.04 3.68 4.05 1st7A1 PRO 16 HD3 -0.01 0.11 0.25 -0.04 3.65 3.96 1st7A1 THR 17 H -0.02 0.25 -0.39 -0.55 8.28 7.58 1st7A1 THR 17 HA -0.02 0.08 0.72 -0.75 4.39 4.42 1st7A1 THR 17 HB 0.14 -0.00 0.23 -0.04 4.32 4.64 1st7A1 THR 17 HG23 0.17 0.01 -0.04 -0.04 1.22 1.32 1st7A1 LYS 18 H -0.09 0.22 -0.41 -0.55 8.42 7.58 1st7A1 LYS 18 HA -0.22 0.13 0.24 -0.75 4.32 3.71 1st7A1 LYS 18 HB2 -0.09 -0.11 -0.02 -0.04 1.87 1.61 1st7A1 LYS 18 HB3 -0.11 0.01 -0.01 -0.04 1.79 1.64 1st7A1 LYS 18 HG2 -0.09 0.17 -0.09 -0.04 1.46 1.41 1st7A1 LYS 18 HG3 -0.07 0.02 -0.05 -0.04 1.46 1.32 1st7A1 LYS 18 HD2 -0.04 -0.10 -0.02 -0.04 1.69 1.48 1st7A1 LYS 18 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 1st7A1 LYS 18 HE2 -0.05 0.09 -0.05 -0.04 2.99 2.95 1st7A1 LYS 18 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 1st7A1 PRO 19 HA -0.84 0.03 0.10 -0.51 4.44 3.22 1st7A1 PRO 19 HB2 -0.10 -0.05 0.01 -0.04 2.28 2.11 1st7A1 PRO 19 HB3 -0.10 -0.08 -0.03 -0.04 2.02 1.77 1st7A1 PRO 19 HG2 -0.13 0.01 0.00 -0.04 2.03 1.87 1st7A1 PRO 19 HG3 -0.27 0.02 0.08 -0.04 2.03 1.81 1st7A1 PRO 19 HD2 -0.15 0.06 0.16 -0.04 3.68 3.70 1st7A1 PRO 19 HD3 -0.25 0.28 0.23 -0.04 3.65 3.87 1st7A1 SER 20 H 0.10 0.09 0.12 -0.55 8.46 8.22 1st7A1 SER 20 HA 0.02 0.20 0.48 -0.75 4.49 4.43 1st7A1 SER 20 HB2 0.15 -0.07 0.10 -0.04 3.95 4.09 1st7A1 SER 20 HB3 0.07 -0.08 0.13 -0.04 3.93 4.01 1st7A1 THR 21 H 0.02 0.21 0.17 -0.55 8.28 8.14 1st7A1 THR 21 HA 0.01 0.15 0.15 -0.75 4.39 3.94 1st7A1 THR 21 HB 0.01 0.07 0.16 -0.04 4.32 4.52 1st7A1 THR 21 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1st7A1 ASP 22 H 0.02 0.12 -0.00 -0.55 8.40 7.99 1st7A1 ASP 22 HA 0.01 0.14 0.70 -0.75 4.63 4.73 1st7A1 ASP 22 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 1st7A1 ASP 22 HB3 0.00 0.03 0.06 -0.04 2.70 2.74 1st7A1 GLU 23 H 0.05 0.08 -0.25 -0.55 8.60 7.93 1st7A1 GLU 23 HA 0.04 0.08 0.57 -0.75 4.29 4.23 1st7A1 GLU 23 HB2 0.11 0.04 0.07 -0.04 2.09 2.27 1st7A1 GLU 23 HB3 0.11 0.03 -0.00 -0.04 1.99 2.09 1st7A1 GLU 23 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 1st7A1 GLU 23 HG3 0.04 -0.07 -0.06 -0.04 2.34 2.21 1st7A1 LEU 24 H 0.04 0.73 -0.14 -0.55 8.37 8.46 1st7A1 LEU 24 HA 0.04 0.02 0.30 -0.75 4.35 3.96 1st7A1 LEU 24 HB2 0.01 0.20 -0.17 -0.04 1.64 1.64 1st7A1 LEU 24 HB3 0.03 0.16 -0.01 -0.04 1.64 1.77 1st7A1 LEU 24 HG 0.05 -0.09 -0.21 -0.04 1.64 1.35 1st7A1 LEU 24 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 1st7A1 LEU 24 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1st7A1 LEU 25 H 0.05 0.27 -0.32 -0.55 8.37 7.81 1st7A1 LEU 25 HA 0.08 0.02 0.43 -0.75 4.35 4.12 1st7A1 LEU 25 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1st7A1 LEU 25 HB3 0.04 0.21 0.11 -0.04 1.64 1.96 1st7A1 LEU 25 HG 0.01 0.00 0.01 -0.04 1.64 1.63 1st7A1 LEU 25 HD13 0.04 0.02 -0.13 -0.04 0.93 0.82 1st7A1 LEU 25 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 1st7A1 GLU 26 H 0.06 0.29 -0.16 -0.55 8.60 8.25 1st7A1 GLU 26 HA 0.09 0.05 0.49 -0.75 4.29 4.17 1st7A1 GLU 26 HB2 0.05 0.13 0.16 -0.04 2.09 2.38 1st7A1 GLU 26 HB3 0.05 -0.02 0.02 -0.04 1.99 2.00 1st7A1 GLU 26 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1st7A1 GLU 26 HG3 0.04 0.09 0.10 -0.04 2.34 2.53 1st7A1 LEU 27 H 0.08 0.62 -0.08 -0.55 8.37 8.45 1st7A1 LEU 27 HA 0.17 -0.02 0.43 -0.75 4.35 4.18 1st7A1 LEU 27 HB2 0.06 0.06 0.03 -0.04 1.64 1.75 1st7A1 LEU 27 HB3 0.08 -0.00 -0.04 -0.04 1.64 1.64 1st7A1 LEU 27 HG 0.03 0.05 -0.06 -0.04 1.64 1.61 1st7A1 LEU 27 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 1st7A1 LEU 27 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 1st7A1 TYR 28 H 0.20 0.74 -0.15 -0.55 8.29 8.53 1st7A1 TYR 28 HA 0.04 -0.00 0.56 -0.75 4.56 4.41 1st7A1 TYR 28 HB2 0.03 0.02 0.09 -0.04 3.06 3.15 1st7A1 TYR 28 HB3 0.04 0.07 0.17 -0.04 2.98 3.22 1st7A1 TYR 28 HD2 0.03 0.08 -0.15 -0.04 7.15 7.07 1st7A1 TYR 28 HE2 0.19 0.02 -0.17 -0.04 6.85 6.85 1st7A1 ALA 29 H 0.24 0.68 -0.04 -0.55 8.40 8.72 1st7A1 ALA 29 HA 0.01 -0.03 0.26 -0.75 4.34 3.82 1st7A1 ALA 29 HB3 0.15 0.05 0.01 -0.04 1.41 1.59 1st7A1 LEU 30 H 0.10 0.66 -0.11 -0.55 8.37 8.47 1st7A1 LEU 30 HA 0.04 0.01 0.41 -0.75 4.35 4.04 1st7A1 LEU 30 HB2 0.30 0.12 0.05 -0.04 1.64 2.07 1st7A1 LEU 30 HB3 0.42 -0.08 -0.06 -0.04 1.64 1.88 1st7A1 LEU 30 HG 0.18 -0.03 -0.07 -0.04 1.64 1.67 1st7A1 LEU 30 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1st7A1 LEU 30 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.92 1st7A1 TYR 31 H 0.17 0.62 -0.14 -0.55 8.29 8.40 1st7A1 TYR 31 HA 0.07 -0.04 0.50 -0.75 4.56 4.34 1st7A1 TYR 31 HB2 0.02 -0.01 0.11 -0.04 3.06 3.15 1st7A1 TYR 31 HB3 -0.15 0.09 0.21 -0.04 2.98 3.08 1st7A1 TYR 31 HD2 -0.38 -0.02 -0.05 -0.04 7.15 6.65 1st7A1 TYR 31 HE2 -0.20 -0.02 -0.11 -0.04 6.85 6.48 1st7A1 LYS 32 H -0.62 0.80 -0.00 -0.55 8.42 8.04 1st7A1 LYS 32 HA -0.88 -0.03 0.46 -0.75 4.32 3.12 1st7A1 LYS 32 HB2 -2.34 0.14 0.06 -0.04 1.87 -0.31 1st7A1 LYS 32 HB3 -3.34 -0.08 0.02 -0.04 1.79 -1.65 1st7A1 LYS 32 HG2 -1.26 0.12 0.08 -0.04 1.46 0.36 1st7A1 LYS 32 HG3 -2.01 -0.06 -0.02 -0.04 1.46 -0.68 1st7A1 LYS 32 HD2 -0.52 -0.00 -0.07 -0.04 1.69 1.05 1st7A1 LYS 32 HD3 -0.36 -0.01 -0.02 -0.04 1.68 1.26 1st7A1 LYS 32 HE2 -0.46 -0.03 0.02 -0.04 2.99 2.47 1st7A1 LYS 32 HE3 -0.59 -0.04 0.07 -0.04 2.99 2.39 1st7A1 GLN 33 H -0.58 0.51 -0.30 -0.55 8.47 7.55 1st7A1 GLN 33 HA 0.28 -0.02 0.23 -0.75 4.36 4.09 1st7A1 GLN 33 HB2 -0.10 0.11 0.22 -0.04 2.15 2.34 1st7A1 GLN 33 HB3 -0.07 -0.02 -0.15 -0.04 2.02 1.75 1st7A1 GLN 33 HG2 0.15 -0.13 -0.05 -0.04 2.40 2.34 1st7A1 GLN 33 HG3 0.29 0.16 0.05 -0.04 2.39 2.85 1st7A1 GLN 33 HE21 0.16 0.09 -0.14 -0.04 6.97 7.04 1st7A1 GLN 33 HE22 0.08 -0.04 -0.12 -0.04 7.69 7.57 1st7A1 ALA 34 H -0.41 0.53 -0.10 -0.55 8.40 7.88 1st7A1 ALA 34 HA -0.37 0.03 0.48 -0.75 4.34 3.73 1st7A1 ALA 34 HB3 -1.39 -0.01 0.10 -0.04 1.41 0.08 1st7A1 THR 35 H -0.36 0.58 -0.16 -0.55 8.28 7.79 1st7A1 THR 35 HA -0.06 -0.00 0.42 -0.75 4.39 3.99 1st7A1 THR 35 HB -0.56 -0.02 0.13 -0.04 4.32 3.83 1st7A1 THR 35 HG23 -0.20 -0.02 -0.12 -0.04 1.22 0.84 1st7A1 VAL 36 H -0.14 0.45 0.05 -0.55 8.24 8.05 1st7A1 VAL 36 HA -0.01 0.14 0.81 -0.75 4.13 4.32 1st7A1 VAL 36 HB 0.11 -0.03 0.08 -0.04 2.12 2.24 1st7A1 VAL 36 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 1st7A1 VAL 36 HG23 0.32 -0.00 0.10 -0.04 0.95 1.33 1st7A1 GLY 37 H -0.02 0.38 -0.14 -0.55 8.43 8.11 1st7A1 GLY 37 HA2 -0.05 0.05 0.37 -0.51 4.01 3.87 1st7A1 GLY 37 HA3 -0.02 0.08 0.43 -0.51 4.01 3.98 1st7A1 ASP 38 H 0.12 0.20 -0.36 -0.55 8.40 7.81 1st7A1 ASP 38 HA -0.02 0.26 0.77 -0.75 4.63 4.89 1st7A1 ASP 38 HB2 0.02 -0.04 -0.20 -0.04 2.71 2.46 1st7A1 ASP 38 HB3 -0.02 0.07 0.01 -0.04 2.70 2.71 1st7A1 ASN 39 H -0.18 0.48 0.22 -0.55 8.53 8.50 1st7A1 ASN 39 HA -0.76 -0.04 0.73 -0.75 4.76 3.94 1st7A1 ASN 39 HB2 -0.19 -0.02 -0.04 -0.04 2.88 2.60 1st7A1 ASN 39 HB3 -0.47 -0.04 0.14 -0.04 2.79 2.37 1st7A1 ASN 39 HD21 0.07 -0.01 -0.04 -0.04 7.03 7.00 1st7A1 ASN 39 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1st7A1 ASP 40 H -0.33 0.07 0.09 -0.55 8.40 7.69 1st7A1 ASP 40 HA 0.06 0.20 0.59 -0.75 4.63 4.73 1st7A1 ASP 40 HB2 0.21 0.15 -0.06 -0.04 2.71 2.97 1st7A1 ASP 40 HB3 0.42 -0.11 0.17 -0.04 2.70 3.14 1st7A1 LYS 41 H 0.35 0.12 0.08 -0.55 8.42 8.41 1st7A1 LYS 41 HA 0.04 0.17 0.53 -0.75 4.32 4.32 1st7A1 LYS 41 HB2 0.40 -0.03 0.19 -0.04 1.87 2.39 1st7A1 LYS 41 HB3 0.06 0.04 0.03 -0.04 1.79 1.89 1st7A1 LYS 41 HG2 0.26 -0.03 0.00 -0.04 1.46 1.66 1st7A1 LYS 41 HG3 0.21 0.01 0.02 -0.04 1.46 1.66 1st7A1 LYS 41 HD2 0.09 0.01 -0.04 -0.04 1.69 1.72 1st7A1 LYS 41 HD3 0.05 0.02 -0.04 -0.04 1.68 1.67 1st7A1 LYS 41 HE2 0.04 0.02 -0.08 -0.04 2.99 2.94 1st7A1 LYS 41 HE3 0.08 0.02 -0.39 -0.04 2.99 2.66 1st7A1 GLU 42 H -0.07 0.46 -0.00 -0.55 8.60 8.44 1st7A1 GLU 42 HA -1.20 0.06 0.34 -0.75 4.29 2.74 1st7A1 GLU 42 HB2 -0.01 0.02 -0.05 -0.04 2.09 2.01 1st7A1 GLU 42 HB3 -0.13 0.03 0.14 -0.04 1.99 1.99 1st7A1 GLU 42 HG2 -0.26 0.01 0.08 -0.04 2.34 2.13 1st7A1 GLU 42 HG3 -0.21 -0.02 -0.01 -0.04 2.34 2.05 1st7A1 LYS 43 H -0.58 0.54 -0.55 -0.55 8.42 7.29 1st7A1 LYS 43 HA -0.40 0.11 0.13 -0.75 4.32 3.40 1st7A1 LYS 43 HB2 -0.19 0.14 0.15 -0.04 1.87 1.92 1st7A1 LYS 43 HB3 -0.17 -0.09 0.07 -0.04 1.79 1.56 1st7A1 LYS 43 HG2 -0.18 -0.02 -0.23 -0.04 1.46 0.99 1st7A1 LYS 43 HG3 -0.19 0.06 0.02 -0.04 1.46 1.31 1st7A1 LYS 43 HD2 -0.11 -0.06 -0.03 -0.04 1.69 1.45 1st7A1 LYS 43 HD3 -0.12 -0.05 -0.05 -0.04 1.68 1.42 1st7A1 LYS 43 HE2 -0.10 0.02 -0.00 -0.04 2.99 2.86 1st7A1 LYS 43 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.81 1st7A1 PRO 44 HA -0.13 0.08 0.77 -0.51 4.44 4.65 1st7A1 PRO 44 HB2 -0.04 -0.06 -0.16 -0.04 2.28 1.97 1st7A1 PRO 44 HB3 -0.03 0.04 0.01 -0.04 2.02 2.00 1st7A1 PRO 44 HG2 -0.20 0.08 0.01 -0.04 2.03 1.88 1st7A1 PRO 44 HG3 -0.08 0.04 0.00 -0.04 2.03 1.95 1st7A1 PRO 44 HD2 -0.69 0.14 0.06 -0.04 3.68 3.14 1st7A1 PRO 44 HD3 -1.48 0.19 0.11 -0.04 3.65 2.43 1st7A1 GLY 45 H -0.11 0.01 0.09 -0.55 8.43 7.88 1st7A1 GLY 45 HA2 -0.22 0.20 0.01 -0.51 4.01 3.50 1st7A1 GLY 45 HA3 -0.28 -0.07 0.34 -0.51 4.01 3.50 1st7A1 ILE 46 H -0.66 0.11 0.16 -0.55 8.25 7.31 1st7A1 ILE 46 HA -0.20 0.26 0.16 -0.75 4.18 3.64 1st7A1 ILE 46 HB -0.14 0.08 0.04 -0.04 1.89 1.83 1st7A1 ILE 46 HG12 -0.84 -0.11 0.17 -0.04 1.49 0.66 1st7A1 ILE 46 HG13 -0.20 0.04 0.01 -0.04 1.21 1.02 1st7A1 ILE 46 HG23 -0.18 0.04 -0.01 -0.04 0.93 0.74 1st7A1 ILE 46 HD13 -0.00 0.03 0.02 -0.04 0.88 0.89 1st7A1 PHE 47 H -1.29 0.06 0.12 -0.55 8.34 6.69 1st7A1 PHE 47 HA -0.02 0.23 0.72 -0.75 4.62 4.79 1st7A1 PHE 47 HB2 -0.01 0.02 0.15 -0.04 3.15 3.27 1st7A1 PHE 47 HB3 -0.01 0.07 0.10 -0.04 3.06 3.18 1st7A1 PHE 47 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.11 1st7A1 PHE 47 HE2 -0.00 0.04 0.00 -0.04 7.38 7.38 1st7A1 PHE 47 HZ -0.00 0.06 0.02 -0.04 7.32 7.35 1st7A1 ASN 48 H -0.28 0.14 -0.91 -0.55 8.53 6.93 1st7A1 ASN 48 HA 0.12 0.13 0.25 -0.75 4.76 4.51 1st7A1 ASN 48 HB2 -0.23 -0.12 -0.03 -0.04 2.88 2.46 1st7A1 ASN 48 HB3 -0.07 -0.02 0.13 -0.04 2.79 2.79 1st7A1 ASN 48 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1st7A1 ASN 48 HD22 0.13 0.10 0.01 -0.04 7.74 7.95 1st7A1 MET 49 H 0.05 0.67 0.02 -0.55 8.47 8.66 1st7A1 MET 49 HA -0.11 0.11 0.23 -0.75 4.52 4.00 1st7A1 MET 49 HB2 -0.03 0.03 0.04 -0.04 2.15 2.14 1st7A1 MET 49 HB3 -0.00 0.08 0.03 -0.04 2.03 2.10 1st7A1 MET 49 HG2 0.06 0.06 0.04 -0.04 2.63 2.76 1st7A1 MET 49 HG3 0.07 -0.06 0.15 -0.04 2.56 2.69 1st7A1 MET 49 HE3 0.07 -0.00 0.01 -0.04 2.10 2.14 1st7A1 LYS 50 H 0.07 0.10 -0.18 -0.55 8.42 7.86 1st7A1 LYS 50 HA 0.16 0.12 0.49 -0.75 4.32 4.34 1st7A1 LYS 50 HB2 0.05 0.07 0.03 -0.04 1.87 1.98 1st7A1 LYS 50 HB3 0.08 0.06 0.09 -0.04 1.79 1.97 1st7A1 LYS 50 HG2 0.08 -0.04 0.04 -0.04 1.46 1.49 1st7A1 LYS 50 HG3 0.05 -0.09 0.03 -0.04 1.46 1.41 1st7A1 LYS 50 HD2 0.04 0.05 -0.02 -0.04 1.69 1.73 1st7A1 LYS 50 HD3 0.05 0.04 0.01 -0.04 1.68 1.75 1st7A1 LYS 50 HE2 0.06 0.07 -0.00 -0.04 2.99 3.07 1st7A1 LYS 50 HE3 0.09 -0.03 0.00 -0.04 2.99 3.01 1st7A1 ASP 51 H 0.04 0.08 -0.15 -0.55 8.40 7.82 1st7A1 ASP 51 HA -0.02 0.06 0.34 -0.75 4.63 4.26 1st7A1 ASP 51 HB2 0.02 0.02 0.16 -0.04 2.71 2.86 1st7A1 ASP 51 HB3 0.08 0.04 0.09 -0.04 2.70 2.86 1st7A1 ARG 52 H -0.01 0.65 -0.11 -0.55 8.46 8.44 1st7A1 ARG 52 HA 0.11 0.02 0.45 -0.75 4.34 4.16 1st7A1 ARG 52 HB2 -0.16 0.04 0.01 -0.04 1.90 1.75 1st7A1 ARG 52 HB3 -0.11 -0.01 -0.05 -0.04 1.80 1.58 1st7A1 ARG 52 HG2 -0.08 -0.01 -0.07 -0.04 1.67 1.47 1st7A1 ARG 52 HG3 -0.09 0.06 -0.16 -0.04 1.67 1.45 1st7A1 ARG 52 HD2 -0.12 -0.09 -0.21 -0.04 3.22 2.76 1st7A1 ARG 52 HD3 -0.10 -0.05 -0.08 -0.04 3.22 2.95 1st7A1 TYR 53 H 0.06 0.42 -0.28 -0.55 8.29 7.94 1st7A1 TYR 53 HA 0.08 0.07 0.68 -0.75 4.56 4.63 1st7A1 TYR 53 HB2 0.03 0.13 0.22 -0.04 3.06 3.40 1st7A1 TYR 53 HB3 0.04 -0.05 0.01 -0.04 2.98 2.94 1st7A1 TYR 53 HD2 0.04 -0.02 0.02 -0.04 7.15 7.15 1st7A1 TYR 53 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.79 1st7A1 LYS 54 H 0.11 0.52 0.04 -0.55 8.42 8.53 1st7A1 LYS 54 HA 0.06 0.03 0.47 -0.75 4.32 4.13 1st7A1 LYS 54 HB2 -0.26 0.05 0.18 -0.04 1.87 1.80 1st7A1 LYS 54 HB3 -1.11 -0.01 -0.02 -0.04 1.79 0.61 1st7A1 LYS 54 HG2 -0.36 0.01 -0.02 -0.04 1.46 1.05 1st7A1 LYS 54 HG3 -0.09 -0.03 0.08 -0.04 1.46 1.38 1st7A1 LYS 54 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1st7A1 LYS 54 HD3 -0.04 0.04 -0.08 -0.04 1.68 1.56 1st7A1 LYS 54 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 1st7A1 LYS 54 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 1st7A1 TRP 55 H 0.28 0.82 -0.02 -0.55 7.97 8.50 1st7A1 TRP 55 HA 0.59 0.01 0.41 -0.75 4.62 4.87 1st7A1 TRP 55 HB2 0.17 0.08 0.12 -0.04 3.23 3.56 1st7A1 TRP 55 HB3 0.08 0.07 0.07 -0.04 3.23 3.41 1st7A1 TRP 55 HD1 0.51 -0.03 0.02 -0.04 7.22 7.69 1st7A1 TRP 55 HE1 -0.34 -0.19 -0.05 -0.04 10.20 9.58 1st7A1 TRP 55 HE3 -0.01 0.08 -0.24 -0.04 7.59 7.38 1st7A1 TRP 55 HZ2 -0.36 -0.10 -0.38 -0.04 7.44 6.56 1st7A1 TRP 55 HZ3 -0.08 0.03 -0.06 -0.04 7.13 6.98 1st7A1 TRP 55 HH2 -0.18 0.04 -0.08 -0.04 7.19 6.93 1st7A1 GLU 56 H 0.26 0.37 -0.43 -0.55 8.60 8.25 1st7A1 GLU 56 HA 0.09 0.02 0.52 -0.75 4.29 4.16 1st7A1 GLU 56 HB2 0.19 0.14 0.18 -0.04 2.09 2.56 1st7A1 GLU 56 HB3 0.19 0.13 0.21 -0.04 1.99 2.48 1st7A1 GLU 56 HG2 0.10 -0.03 -0.12 -0.04 2.34 2.26 1st7A1 GLU 56 HG3 0.10 -0.04 0.05 -0.04 2.34 2.41 1st7A1 ALA 57 H 0.15 0.52 -0.11 -0.55 8.40 8.42 1st7A1 ALA 57 HA 0.08 0.03 0.43 -0.75 4.34 4.12 1st7A1 ALA 57 HB3 0.12 0.02 0.10 -0.04 1.41 1.62 1st7A1 TRP 58 H 0.14 0.18 -0.69 -0.55 7.97 7.05 1st7A1 TRP 58 HA -0.09 0.10 0.64 -0.75 4.62 4.52 1st7A1 TRP 58 HB2 0.06 0.02 0.03 -0.04 3.23 3.30 1st7A1 TRP 58 HB3 -0.44 0.09 0.16 -0.04 3.23 3.00 1st7A1 TRP 58 HD1 -0.17 -0.02 0.01 -0.04 7.22 7.00 1st7A1 TRP 58 HE1 -0.17 0.02 -0.44 -0.04 10.20 9.57 1st7A1 TRP 58 HE3 -0.22 0.01 -0.02 -0.04 7.59 7.32 1st7A1 TRP 58 HZ2 -0.09 0.25 -0.05 -0.04 7.44 7.51 1st7A1 TRP 58 HZ3 0.39 0.00 0.02 -0.04 7.13 7.49 1st7A1 TRP 58 HH2 0.08 -0.03 0.06 -0.04 7.19 7.25 1st7A1 GLU 59 H -0.53 0.69 0.09 -0.55 8.60 8.30 1st7A1 GLU 59 HA -0.68 -0.06 0.36 -0.75 4.29 3.16 1st7A1 GLU 59 HB2 -1.24 0.07 0.16 -0.04 2.09 1.04 1st7A1 GLU 59 HB3 -0.27 0.10 0.17 -0.04 1.99 1.96 1st7A1 GLU 59 HG2 -0.25 -0.08 0.12 -0.04 2.34 2.08 1st7A1 GLU 59 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 1st7A1 ASN 60 H -0.09 0.34 -0.54 -0.55 8.53 7.70 1st7A1 ASN 60 HA -0.04 0.02 0.45 -0.75 4.76 4.44 1st7A1 ASN 60 HB2 0.01 0.08 0.06 -0.04 2.88 3.00 1st7A1 ASN 60 HB3 0.02 0.16 -0.07 -0.04 2.79 2.86 1st7A1 ASN 60 HD21 0.03 0.06 -0.03 -0.04 7.03 7.05 1st7A1 ASN 60 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.66 1st7A1 LEU 61 H -0.05 0.66 -0.32 -0.55 8.37 8.11 1st7A1 LEU 61 HA -0.02 0.14 0.83 -0.75 4.35 4.54 1st7A1 LEU 61 HB2 0.06 0.14 0.04 -0.04 1.64 1.84 1st7A1 LEU 61 HB3 0.03 -0.14 0.12 -0.04 1.64 1.61 1st7A1 LEU 61 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 1st7A1 LEU 61 HD13 0.02 0.07 -0.25 -0.04 0.93 0.72 1st7A1 LEU 61 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1st7A1 LYS 62 H -0.16 0.46 -0.24 -0.55 8.42 7.93 1st7A1 LYS 62 HA -0.28 -0.03 0.23 -0.75 4.32 3.49 1st7A1 LYS 62 HB2 -0.16 -0.05 0.08 -0.04 1.87 1.70 1st7A1 LYS 62 HB3 -0.25 0.14 0.22 -0.04 1.79 1.85 1st7A1 LYS 62 HG2 -0.08 -0.03 -0.03 -0.04 1.46 1.27 1st7A1 LYS 62 HG3 -0.07 -0.04 -0.07 -0.04 1.46 1.24 1st7A1 LYS 62 HD2 -0.09 0.25 0.08 -0.04 1.69 1.89 1st7A1 LYS 62 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1st7A1 LYS 62 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1st7A1 LYS 62 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.87 1st7A1 GLY 63 H -0.05 0.07 -0.15 -0.55 8.43 7.75 1st7A1 GLY 63 HA2 -0.04 0.20 0.92 -0.51 4.01 4.58 1st7A1 GLY 63 HA3 -0.03 0.01 0.34 -0.51 4.01 3.82 1st7A1 LYS 64 H -0.03 0.13 0.14 -0.55 8.42 8.11 1st7A1 LYS 64 HA -0.02 0.18 0.62 -0.75 4.32 4.35 1st7A1 LYS 64 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.94 1st7A1 LYS 64 HB3 -0.02 0.01 0.07 -0.04 1.79 1.82 1st7A1 LYS 64 HG2 -0.01 0.03 0.07 -0.04 1.46 1.50 1st7A1 LYS 64 HG3 -0.01 -0.06 -0.22 -0.04 1.46 1.13 1st7A1 LYS 64 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1st7A1 LYS 64 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1st7A1 LYS 64 HE2 -0.00 0.07 0.01 -0.04 2.99 3.03 1st7A1 LYS 64 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.89 1st7A1 SER 65 H -0.02 0.32 -0.21 -0.55 8.46 8.01 1st7A1 SER 65 HA 0.00 -0.05 0.29 -0.75 4.49 3.98 1st7A1 SER 65 HB2 0.01 0.26 -0.22 -0.04 3.95 3.96 1st7A1 SER 65 HB3 0.05 0.03 -0.22 -0.04 3.93 3.74 1st7A1 GLN 66 H -0.05 0.35 -0.13 -0.55 8.47 8.09 1st7A1 GLN 66 HA -0.20 0.00 0.24 -0.75 4.36 3.65 1st7A1 GLN 66 HB2 -0.07 0.15 0.18 -0.04 2.15 2.38 1st7A1 GLN 66 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 1st7A1 GLN 66 HG2 -0.14 -0.11 0.07 -0.04 2.40 2.17 1st7A1 GLN 66 HG3 -0.19 0.08 0.15 -0.04 2.39 2.39 1st7A1 GLN 66 HE21 -0.11 0.30 -0.06 -0.04 6.97 7.06 1st7A1 GLN 66 HE22 -0.05 0.00 -0.08 -0.04 7.69 7.52 1st7A1 GLU 67 H -0.05 0.45 -0.10 -0.55 8.60 8.34 1st7A1 GLU 67 HA -0.05 0.04 0.36 -0.75 4.29 3.88 1st7A1 GLU 67 HB2 -0.03 0.15 0.15 -0.04 2.09 2.33 1st7A1 GLU 67 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 1st7A1 GLU 67 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 1st7A1 GLU 67 HG3 -0.02 0.02 0.07 -0.04 2.34 2.36 1st7A1 ASP 68 H -0.03 0.30 -0.14 -0.55 8.40 7.99 1st7A1 ASP 68 HA -0.00 0.13 0.76 -0.75 4.63 4.76 1st7A1 ASP 68 HB2 -0.00 0.04 0.02 -0.04 2.71 2.72 1st7A1 ASP 68 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 1st7A1 ALA 69 H -0.05 0.68 -0.00 -0.55 8.40 8.48 1st7A1 ALA 69 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 1st7A1 ALA 69 HB3 -0.19 0.04 0.10 -0.04 1.41 1.32 1st7A1 GLU 70 H -0.20 0.48 -0.05 -0.55 8.60 8.29 1st7A1 GLU 70 HA 0.03 -0.08 0.30 -0.75 4.29 3.79 1st7A1 GLU 70 HB2 -0.00 -0.01 -0.34 -0.04 2.09 1.70 1st7A1 GLU 70 HB3 -0.20 0.03 0.10 -0.04 1.99 1.88 1st7A1 GLU 70 HG2 -0.06 0.16 0.07 -0.04 2.34 2.47 1st7A1 GLU 70 HG3 -0.01 0.06 -0.18 -0.04 2.34 2.16 1st7A1 LYS 71 H 0.03 0.29 -0.50 -0.55 8.42 7.68 1st7A1 LYS 71 HA 0.06 0.09 0.74 -0.75 4.32 4.45 1st7A1 LYS 71 HB2 0.02 0.08 0.11 -0.04 1.87 2.05 1st7A1 LYS 71 HB3 0.03 -0.05 0.03 -0.04 1.79 1.76 1st7A1 LYS 71 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1st7A1 LYS 71 HG3 0.01 0.08 0.04 -0.04 1.46 1.54 1st7A1 LYS 71 HD2 0.01 0.06 0.08 -0.04 1.69 1.80 1st7A1 LYS 71 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1st7A1 LYS 71 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 1st7A1 LYS 71 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1st7A1 GLU 72 H 0.07 0.57 0.14 -0.55 8.60 8.83 1st7A1 GLU 72 HA 0.05 0.05 0.64 -0.75 4.29 4.27 1st7A1 GLU 72 HB2 0.09 0.10 0.13 -0.04 2.09 2.37 1st7A1 GLU 72 HB3 0.06 -0.07 0.04 -0.04 1.99 1.97 1st7A1 GLU 72 HG2 0.04 0.09 0.09 -0.04 2.34 2.51 1st7A1 GLU 72 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.28 1st7A1 TYR 73 H 0.23 0.55 -0.22 -0.55 8.29 8.30 1st7A1 TYR 73 HA 0.10 0.01 -0.05 -0.75 4.56 3.87 1st7A1 TYR 73 HB2 0.25 0.16 -0.12 -0.04 3.06 3.31 1st7A1 TYR 73 HB3 0.27 -0.01 -0.02 -0.04 2.98 3.18 1st7A1 TYR 73 HD2 0.13 0.01 -0.17 -0.04 7.15 7.08 1st7A1 TYR 73 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.71 1st7A1 ILE 74 H 0.22 0.33 -0.09 -0.55 8.25 8.15 1st7A1 ILE 74 HA 0.07 0.01 0.46 -0.75 4.18 3.96 1st7A1 ILE 74 HB 0.11 0.03 0.10 -0.04 1.89 2.09 1st7A1 ILE 74 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 1st7A1 ILE 74 HG13 0.04 -0.06 0.04 -0.04 1.21 1.19 1st7A1 ILE 74 HG23 0.06 0.05 0.01 -0.04 0.93 1.00 1st7A1 ILE 74 HD13 0.04 0.01 0.00 -0.04 0.88 0.89 1st7A1 ALA 75 H 0.02 0.29 -0.38 -0.55 8.40 7.79 1st7A1 ALA 75 HA -0.02 0.04 0.39 -0.75 4.34 3.99 1st7A1 ALA 75 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1st7A1 LEU 76 H -0.10 0.36 -0.30 -0.55 8.37 7.80 1st7A1 LEU 76 HA -0.07 0.08 0.72 -0.75 4.35 4.33 1st7A1 LEU 76 HB2 -0.35 0.08 0.15 -0.04 1.64 1.47 1st7A1 LEU 76 HB3 -0.14 -0.07 -0.04 -0.04 1.64 1.34 1st7A1 LEU 76 HG -0.04 0.25 -0.03 -0.04 1.64 1.77 1st7A1 LEU 76 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1st7A1 LEU 76 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1st7A1 VAL 77 H -0.30 0.69 0.10 -0.55 8.24 8.18 1st7A1 VAL 77 HA -0.13 -0.00 0.16 -0.75 4.13 3.40 1st7A1 VAL 77 HB -0.27 0.10 0.07 -0.04 2.12 1.98 1st7A1 VAL 77 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1st7A1 VAL 77 HG23 -0.48 -0.00 -0.04 -0.04 0.95 0.38 1st7A1 ASP 78 H -0.07 0.60 -0.12 -0.55 8.40 8.27 1st7A1 ASP 78 HA -0.03 0.04 0.52 -0.75 4.63 4.41 1st7A1 ASP 78 HB2 -0.03 0.21 0.13 -0.04 2.71 2.98 1st7A1 ASP 78 HB3 -0.02 0.00 -0.02 -0.04 2.70 2.61 1st7A1 GLN 79 H -0.06 0.34 -0.28 -0.55 8.47 7.92 1st7A1 GLN 79 HA -0.07 0.08 0.58 -0.75 4.36 4.20 1st7A1 GLN 79 HB2 -0.07 -0.04 0.12 -0.04 2.15 2.13 1st7A1 GLN 79 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.02 1st7A1 GLN 79 HG2 -0.06 0.25 0.18 -0.04 2.40 2.73 1st7A1 GLN 79 HG3 -0.07 -0.04 -0.11 -0.04 2.39 2.13 1st7A1 GLN 79 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.89 1st7A1 GLN 79 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.58 1st7A1 LEU 80 H -0.08 0.26 -0.37 -0.55 8.37 7.63 1st7A1 LEU 80 HA -0.36 0.05 0.65 -0.75 4.35 3.94 1st7A1 LEU 80 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 1st7A1 LEU 80 HB3 0.26 -0.02 0.01 -0.04 1.64 1.84 1st7A1 LEU 80 HG -0.06 0.19 -0.07 -0.04 1.64 1.66 1st7A1 LEU 80 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.68 1st7A1 LEU 80 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1st7A1 ILE 81 H -0.02 0.83 0.13 -0.55 8.25 8.64 1st7A1 ILE 81 HA 0.09 -0.01 0.41 -0.75 4.18 3.92 1st7A1 ILE 81 HB -0.01 0.13 0.21 -0.04 1.89 2.18 1st7A1 ILE 81 HG12 0.04 -0.01 -0.00 -0.04 1.49 1.48 1st7A1 ILE 81 HG13 0.03 0.02 0.09 -0.04 1.21 1.31 1st7A1 ILE 81 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1st7A1 ILE 81 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 1st7A1 ALA 82 H -0.07 0.38 -0.35 -0.55 8.40 7.81 1st7A1 ALA 82 HA -0.04 0.02 0.45 -0.75 4.34 4.01 1st7A1 ALA 82 HB3 -0.07 0.06 0.07 -0.04 1.41 1.43 1st7A1 LYS 83 H -0.27 0.42 -0.43 -0.55 8.42 7.59 1st7A1 LYS 83 HA -0.13 0.07 0.70 -0.75 4.32 4.20 1st7A1 LYS 83 HB2 -1.09 0.10 0.13 -0.04 1.87 0.97 1st7A1 LYS 83 HB3 -0.35 -0.08 0.04 -0.04 1.79 1.36 1st7A1 LYS 83 HG2 -0.19 -0.04 0.02 -0.04 1.46 1.21 1st7A1 LYS 83 HG3 -0.30 0.22 0.13 -0.04 1.46 1.48 1st7A1 LYS 83 HD2 -0.60 -0.04 0.06 -0.04 1.69 1.07 1st7A1 LYS 83 HD3 -0.21 -0.07 0.03 -0.04 1.68 1.39 1st7A1 LYS 83 HE2 -0.13 -0.02 0.01 -0.04 2.99 2.81 1st7A1 LYS 83 HE3 -0.21 0.15 -0.01 -0.04 2.99 2.89 1st7A1 TYR 84 H -0.09 0.28 -0.01 -0.55 8.29 7.92 1st7A1 TYR 84 HA -0.02 0.10 0.28 -0.75 4.56 4.17 1st7A1 TYR 84 HB2 -0.03 -0.09 -0.09 -0.04 3.06 2.81 1st7A1 TYR 84 HB3 -0.03 0.11 0.01 -0.04 2.98 3.03 1st7A1 TYR 84 HD2 -0.03 -0.04 -0.24 -0.04 7.15 6.80 1st7A1 TYR 84 HE2 -0.03 -0.06 -0.05 -0.04 6.85 6.67 1st7A1 SER 85 H 0.05 0.69 0.10 -0.55 8.46 8.75 1st7A1 SER 85 HA 0.04 -0.03 0.42 -0.75 4.49 4.16 1st7A1 SER 85 HB2 0.01 -0.07 0.03 -0.04 3.95 3.89 1st7A1 SER 85 HB3 0.01 0.07 0.11 -0.04 3.93 4.08 1st7A1 SER 86 H 0.02 0.31 -0.26 -0.55 8.46 7.99 1st7A1 SER 86 HA 0.02 0.17 0.24 -0.75 4.49 4.16 1st7A1 SER 86 HB2 0.01 0.09 -0.17 -0.04 3.95 3.84 1st7A1 SER 86 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.83