============================================================================= 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 -5.174 5.098 1.741 -99.200 -91.000 TYR 28 0.840 5.337 -1.112 0.312 -99.200 -91.000 TYR 31 0.840 -1.797 0.546 3.591 -99.200 -91.000 PHE 47 1.000 14.431 -10.997 4.445 -99.200 -91.000 TYR 53 0.840 11.353 -6.611 -7.916 -99.200 -91.000 TRP 55 1.040 10.834 2.507 0.260 -99.200 -91.000 TRP6 55 1.020 12.201 4.191 -0.635 -99.200 -91.000 TRP 58 1.040 5.555 4.636 -0.953 -99.200 -91.000 TRP6 58 1.020 6.430 4.241 1.191 -99.200 -91.000 TYR 73 0.840 -5.676 1.504 -1.406 -99.200 -91.000 TYR 84 0.840 -6.917 -10.498 -3.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1st7A3 VAL 1 HA 0.04 -0.10 0.26 -0.75 4.13 3.57 1st7A3 VAL 1 HB 0.04 0.06 0.09 -0.04 2.12 2.26 1st7A3 VAL 1 HG13 0.08 0.00 0.13 -0.04 0.97 1.14 1st7A3 VAL 1 HG23 0.05 -0.09 -0.01 -0.04 0.95 0.87 1st7A3 SER 2 H 0.03 0.18 0.13 -0.55 8.46 8.25 1st7A3 SER 2 HA 0.04 0.12 0.43 -0.75 4.49 4.31 1st7A3 SER 2 HB2 0.02 0.08 0.03 -0.04 3.95 4.05 1st7A3 SER 2 HB3 -0.04 0.08 0.13 -0.04 3.93 4.06 1st7A3 GLN 3 H 0.07 0.12 -0.03 -0.55 8.47 8.08 1st7A3 GLN 3 HA 0.09 0.15 0.38 -0.75 4.36 4.22 1st7A3 GLN 3 HB2 0.05 -0.02 0.09 -0.04 2.15 2.22 1st7A3 GLN 3 HB3 0.04 0.06 0.03 -0.04 2.02 2.11 1st7A3 GLN 3 HG2 0.04 0.06 0.02 -0.04 2.40 2.48 1st7A3 GLN 3 HG3 0.04 -0.06 0.05 -0.04 2.39 2.38 1st7A3 GLN 3 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 1st7A3 GLN 3 HE22 0.02 0.03 0.01 -0.04 7.69 7.70 1st7A3 LEU 4 H 0.09 0.12 -0.27 -0.55 8.37 7.76 1st7A3 LEU 4 HA 0.05 0.07 0.44 -0.75 4.35 4.15 1st7A3 LEU 4 HB2 0.07 -0.02 0.07 -0.04 1.64 1.72 1st7A3 LEU 4 HB3 0.12 0.22 0.08 -0.04 1.64 2.01 1st7A3 LEU 4 HG 0.10 -0.02 -0.28 -0.04 1.64 1.40 1st7A3 LEU 4 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1st7A3 LEU 4 HD23 0.06 0.02 -0.00 -0.04 0.89 0.93 1st7A3 PHE 5 H 0.24 0.46 -0.16 -0.55 8.34 8.32 1st7A3 PHE 5 HA 0.19 -0.03 0.38 -0.75 4.62 4.40 1st7A3 PHE 5 HB2 0.00 0.01 0.11 -0.04 3.15 3.24 1st7A3 PHE 5 HB3 -0.02 0.10 0.25 -0.04 3.06 3.34 1st7A3 PHE 5 HD2 -0.43 0.06 -0.06 -0.04 7.28 6.80 1st7A3 PHE 5 HE2 -0.31 0.06 -0.13 -0.04 7.38 6.97 1st7A3 PHE 5 HZ -0.23 0.17 -0.10 -0.04 7.32 7.12 1st7A3 GLU 6 H 0.10 0.36 -0.40 -0.55 8.60 8.12 1st7A3 GLU 6 HA -0.36 0.03 0.40 -0.75 4.29 3.60 1st7A3 GLU 6 HB2 0.07 0.07 0.14 -0.04 2.09 2.33 1st7A3 GLU 6 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 1st7A3 GLU 6 HG2 0.05 -0.03 -0.00 -0.04 2.34 2.32 1st7A3 GLU 6 HG3 0.35 0.06 -0.01 -0.04 2.34 2.70 1st7A3 GLU 7 H -0.01 0.40 -0.09 -0.55 8.60 8.35 1st7A3 GLU 7 HA -0.02 0.04 0.48 -0.75 4.29 4.03 1st7A3 GLU 7 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1st7A3 GLU 7 HB3 0.01 0.05 0.25 -0.04 1.99 2.26 1st7A3 GLU 7 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.24 1st7A3 GLU 7 HG3 -0.00 0.00 -0.24 -0.04 2.34 2.07 1st7A3 LYS 8 H -0.01 0.73 -0.02 -0.55 8.42 8.57 1st7A3 LYS 8 HA -0.02 0.08 0.52 -0.75 4.32 4.14 1st7A3 LYS 8 HB2 0.07 0.05 -0.01 -0.04 1.87 1.93 1st7A3 LYS 8 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1st7A3 LYS 8 HG2 0.03 0.08 0.03 -0.04 1.46 1.56 1st7A3 LYS 8 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.37 1st7A3 LYS 8 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1st7A3 LYS 8 HD3 -0.00 0.02 -0.19 -0.04 1.68 1.47 1st7A3 LYS 8 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1st7A3 LYS 8 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1st7A3 ALA 9 H -0.16 0.66 -0.09 -0.55 8.40 8.26 1st7A3 ALA 9 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 1st7A3 ALA 9 HB3 -0.78 0.01 0.07 -0.04 1.41 0.67 1st7A3 LYS 10 H -0.20 0.41 -0.15 -0.55 8.42 7.93 1st7A3 LYS 10 HA -0.17 0.02 0.39 -0.75 4.32 3.81 1st7A3 LYS 10 HB2 -0.08 0.28 0.11 -0.04 1.87 2.13 1st7A3 LYS 10 HB3 -0.05 -0.02 0.02 -0.04 1.79 1.70 1st7A3 LYS 10 HG2 -0.03 -0.05 0.00 -0.04 1.46 1.34 1st7A3 LYS 10 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.40 1st7A3 LYS 10 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1st7A3 LYS 10 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1st7A3 LYS 10 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1st7A3 LYS 10 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.97 1st7A3 ALA 11 H -0.09 0.09 -0.76 -0.55 8.40 7.10 1st7A3 ALA 11 HA -0.04 0.13 0.67 -0.75 4.34 4.34 1st7A3 ALA 11 HB3 -0.03 0.03 0.09 -0.04 1.41 1.47 1st7A3 VAL 12 H -0.08 0.60 0.06 -0.55 8.24 8.27 1st7A3 VAL 12 HA -0.02 0.03 0.07 -0.75 4.13 3.46 1st7A3 VAL 12 HB 0.01 -0.06 0.06 -0.04 2.12 2.09 1st7A3 VAL 12 HG13 -0.01 0.02 0.04 -0.04 0.97 0.99 1st7A3 VAL 12 HG23 -0.09 0.02 0.09 -0.04 0.95 0.93 1st7A3 ASN 13 H -0.16 0.54 -0.23 -0.55 8.53 8.14 1st7A3 ASN 13 HA -0.08 0.01 0.47 -0.75 4.76 4.41 1st7A3 ASN 13 HB2 -0.21 0.08 0.01 -0.04 2.88 2.73 1st7A3 ASN 13 HB3 -0.08 -0.05 0.04 -0.04 2.79 2.66 1st7A3 ASN 13 HD21 -0.60 0.54 0.02 -0.04 7.03 6.94 1st7A3 ASN 13 HD22 -0.72 -0.11 -0.06 -0.04 7.74 6.80 1st7A3 GLU 14 H -0.07 0.49 -0.50 -0.55 8.60 7.97 1st7A3 GLU 14 HA -0.04 0.09 0.70 -0.75 4.29 4.29 1st7A3 GLU 14 HB2 -0.04 0.15 0.06 -0.04 2.09 2.23 1st7A3 GLU 14 HB3 -0.03 -0.07 0.17 -0.04 1.99 2.02 1st7A3 GLU 14 HG2 -0.02 0.06 -0.10 -0.04 2.34 2.23 1st7A3 GLU 14 HG3 -0.04 -0.09 -0.37 -0.04 2.34 1.80 1st7A3 LEU 15 H -0.06 0.14 -0.17 -0.55 8.37 7.74 1st7A3 LEU 15 HA -0.03 0.09 0.48 -0.75 4.35 4.13 1st7A3 LEU 15 HB2 -0.05 0.07 -0.08 -0.04 1.64 1.53 1st7A3 LEU 15 HB3 -0.02 0.00 -0.16 -0.04 1.64 1.41 1st7A3 LEU 15 HG -0.02 0.00 -0.49 -0.04 1.64 1.09 1st7A3 LEU 15 HD13 0.07 -0.03 -0.29 -0.04 0.93 0.64 1st7A3 LEU 15 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87 1st7A3 PRO 16 HA -0.03 0.10 0.50 -0.51 4.44 4.49 1st7A3 PRO 16 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.22 1st7A3 PRO 16 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.07 1st7A3 PRO 16 HG2 -0.00 0.07 0.03 -0.04 2.03 2.09 1st7A3 PRO 16 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 1st7A3 PRO 16 HD2 -0.01 0.22 0.20 -0.04 3.68 4.06 1st7A3 PRO 16 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 1st7A3 THR 17 H -0.04 0.31 -0.23 -0.55 8.28 7.77 1st7A3 THR 17 HA -0.09 0.10 0.76 -0.75 4.39 4.41 1st7A3 THR 17 HB 0.04 0.11 0.22 -0.04 4.32 4.66 1st7A3 THR 17 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 1st7A3 LYS 18 H -0.14 0.26 -0.40 -0.55 8.42 7.58 1st7A3 LYS 18 HA -0.21 0.15 0.30 -0.75 4.32 3.80 1st7A3 LYS 18 HB2 -0.11 -0.11 -0.01 -0.04 1.87 1.59 1st7A3 LYS 18 HB3 -0.11 0.01 0.01 -0.04 1.79 1.66 1st7A3 LYS 18 HG2 -0.08 0.11 -0.12 -0.04 1.46 1.33 1st7A3 LYS 18 HG3 -0.08 0.06 -0.08 -0.04 1.46 1.32 1st7A3 LYS 18 HD2 -0.05 -0.12 -0.01 -0.04 1.69 1.48 1st7A3 LYS 18 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 1st7A3 LYS 18 HE2 -0.04 0.10 -0.06 -0.04 2.99 2.95 1st7A3 LYS 18 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 1st7A3 PRO 19 HA -0.63 0.06 0.09 -0.51 4.44 3.45 1st7A3 PRO 19 HB2 -0.02 -0.08 0.02 -0.04 2.28 2.16 1st7A3 PRO 19 HB3 0.05 -0.06 0.00 -0.04 2.02 1.97 1st7A3 PRO 19 HG2 -0.04 -0.03 -0.04 -0.04 2.03 1.88 1st7A3 PRO 19 HG3 -0.08 0.11 0.03 -0.04 2.03 2.04 1st7A3 PRO 19 HD2 -0.09 0.03 0.15 -0.04 3.68 3.72 1st7A3 PRO 19 HD3 -0.14 0.34 0.25 -0.04 3.65 4.06 1st7A3 SER 20 H 0.05 0.10 0.14 -0.55 8.46 8.21 1st7A3 SER 20 HA -0.04 0.21 0.45 -0.75 4.49 4.37 1st7A3 SER 20 HB2 0.08 0.16 0.13 -0.04 3.95 4.28 1st7A3 SER 20 HB3 0.09 -0.07 0.08 -0.04 3.93 3.98 1st7A3 THR 21 H -0.01 0.21 0.18 -0.55 8.28 8.11 1st7A3 THR 21 HA -0.01 0.15 0.15 -0.75 4.39 3.93 1st7A3 THR 21 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1st7A3 THR 21 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1st7A3 ASP 22 H -0.01 0.14 0.03 -0.55 8.40 8.01 1st7A3 ASP 22 HA -0.04 0.11 0.54 -0.75 4.63 4.49 1st7A3 ASP 22 HB2 -0.01 0.02 0.05 -0.04 2.71 2.72 1st7A3 ASP 22 HB3 -0.03 0.05 0.07 -0.04 2.70 2.75 1st7A3 GLU 23 H 0.02 0.23 -0.41 -0.55 8.60 7.90 1st7A3 GLU 23 HA 0.03 0.11 0.56 -0.75 4.29 4.24 1st7A3 GLU 23 HB2 0.10 0.08 0.07 -0.04 2.09 2.29 1st7A3 GLU 23 HB3 0.07 0.03 0.01 -0.04 1.99 2.06 1st7A3 GLU 23 HG2 0.03 0.04 -0.07 -0.04 2.34 2.29 1st7A3 GLU 23 HG3 0.05 -0.12 -0.07 -0.04 2.34 2.16 1st7A3 LEU 24 H 0.04 0.81 -0.05 -0.55 8.37 8.62 1st7A3 LEU 24 HA 0.06 0.03 0.32 -0.75 4.35 4.00 1st7A3 LEU 24 HB2 0.01 0.20 -0.16 -0.04 1.64 1.65 1st7A3 LEU 24 HB3 0.02 0.13 -0.03 -0.04 1.64 1.73 1st7A3 LEU 24 HG 0.05 -0.09 -0.19 -0.04 1.64 1.38 1st7A3 LEU 24 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 1st7A3 LEU 24 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 1st7A3 LEU 25 H 0.03 0.23 -0.54 -0.55 8.37 7.55 1st7A3 LEU 25 HA 0.04 0.06 0.50 -0.75 4.35 4.19 1st7A3 LEU 25 HB2 0.03 -0.06 -0.02 -0.04 1.64 1.55 1st7A3 LEU 25 HB3 0.01 0.09 0.06 -0.04 1.64 1.77 1st7A3 LEU 25 HG 0.04 0.09 -0.03 -0.04 1.64 1.69 1st7A3 LEU 25 HD13 0.10 -0.01 -0.32 -0.04 0.93 0.66 1st7A3 LEU 25 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1st7A3 GLU 26 H 0.06 0.31 -0.15 -0.55 8.60 8.28 1st7A3 GLU 26 HA 0.10 0.07 0.51 -0.75 4.29 4.21 1st7A3 GLU 26 HB2 0.05 0.03 0.13 -0.04 2.09 2.25 1st7A3 GLU 26 HB3 0.05 0.11 0.17 -0.04 1.99 2.27 1st7A3 GLU 26 HG2 0.06 -0.02 -0.14 -0.04 2.34 2.20 1st7A3 GLU 26 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 1st7A3 LEU 27 H 0.08 0.57 -0.09 -0.55 8.37 8.39 1st7A3 LEU 27 HA 0.12 0.00 0.39 -0.75 4.35 4.11 1st7A3 LEU 27 HB2 0.05 0.04 -0.03 -0.04 1.64 1.65 1st7A3 LEU 27 HB3 0.09 0.04 0.07 -0.04 1.64 1.80 1st7A3 LEU 27 HG 0.02 0.00 -0.09 -0.04 1.64 1.53 1st7A3 LEU 27 HD13 0.04 0.01 -0.21 -0.04 0.93 0.73 1st7A3 LEU 27 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 1st7A3 TYR 28 H 0.22 0.64 -0.20 -0.55 8.29 8.39 1st7A3 TYR 28 HA 0.07 -0.02 0.46 -0.75 4.56 4.31 1st7A3 TYR 28 HB2 0.03 0.08 0.14 -0.04 3.06 3.27 1st7A3 TYR 28 HB3 0.02 0.13 0.22 -0.04 2.98 3.31 1st7A3 TYR 28 HD2 -0.04 0.08 -0.13 -0.04 7.15 7.02 1st7A3 TYR 28 HE2 0.09 0.02 -0.16 -0.04 6.85 6.75 1st7A3 ALA 29 H 0.24 0.55 -0.14 -0.55 8.40 8.50 1st7A3 ALA 29 HA -0.09 -0.03 0.28 -0.75 4.34 3.75 1st7A3 ALA 29 HB3 0.17 0.06 -0.04 -0.04 1.41 1.56 1st7A3 LEU 30 H 0.13 0.49 -0.20 -0.55 8.37 8.25 1st7A3 LEU 30 HA 0.10 0.03 0.49 -0.75 4.35 4.21 1st7A3 LEU 30 HB2 0.30 0.12 0.10 -0.04 1.64 2.13 1st7A3 LEU 30 HB3 0.41 -0.05 -0.02 -0.04 1.64 1.95 1st7A3 LEU 30 HG 0.16 -0.02 -0.05 -0.04 1.64 1.68 1st7A3 LEU 30 HD13 0.12 -0.00 0.00 -0.04 0.93 1.00 1st7A3 LEU 30 HD23 0.11 0.04 -0.04 -0.04 0.89 0.96 1st7A3 TYR 31 H 0.26 0.62 -0.07 -0.55 8.29 8.55 1st7A3 TYR 31 HA -0.08 -0.01 0.41 -0.75 4.56 4.12 1st7A3 TYR 31 HB2 0.12 0.02 0.08 -0.04 3.06 3.25 1st7A3 TYR 31 HB3 -0.13 0.03 0.20 -0.04 2.98 3.04 1st7A3 TYR 31 HD2 -0.37 -0.02 -0.03 -0.04 7.15 6.69 1st7A3 TYR 31 HE2 -0.22 0.00 -0.09 -0.04 6.85 6.51 1st7A3 LYS 32 H -0.59 0.77 0.05 -0.55 8.42 8.10 1st7A3 LYS 32 HA -0.80 -0.02 0.44 -0.75 4.32 3.18 1st7A3 LYS 32 HB2 -2.42 0.10 0.03 -0.04 1.87 -0.47 1st7A3 LYS 32 HB3 -2.61 -0.08 0.04 -0.04 1.79 -0.91 1st7A3 LYS 32 HG2 -1.37 0.11 0.08 -0.04 1.46 0.24 1st7A3 LYS 32 HG3 -2.38 -0.06 -0.04 -0.04 1.46 -1.06 1st7A3 LYS 32 HD2 -0.81 -0.00 -0.05 -0.04 1.69 0.80 1st7A3 LYS 32 HD3 -0.61 -0.01 -0.01 -0.04 1.68 1.01 1st7A3 LYS 32 HE2 -0.58 -0.03 0.01 -0.04 2.99 2.35 1st7A3 LYS 32 HE3 -0.52 -0.03 0.06 -0.04 2.99 2.46 1st7A3 GLN 33 H -0.31 0.46 -0.39 -0.55 8.47 7.68 1st7A3 GLN 33 HA 0.41 -0.03 0.29 -0.75 4.36 4.26 1st7A3 GLN 33 HB2 0.06 0.07 0.26 -0.04 2.15 2.51 1st7A3 GLN 33 HB3 0.02 0.12 -0.01 -0.04 2.02 2.11 1st7A3 GLN 33 HG2 0.46 0.07 -0.04 -0.04 2.40 2.85 1st7A3 GLN 33 HG3 0.13 -0.12 -0.02 -0.04 2.39 2.34 1st7A3 GLN 33 HE21 0.02 0.03 -0.97 -0.04 6.97 6.01 1st7A3 GLN 33 HE22 0.02 0.44 -0.39 -0.04 7.69 7.72 1st7A3 ALA 34 H -0.19 0.55 0.01 -0.55 8.40 8.23 1st7A3 ALA 34 HA -0.29 0.05 0.60 -0.75 4.34 3.96 1st7A3 ALA 34 HB3 -1.13 -0.00 0.12 -0.04 1.41 0.36 1st7A3 THR 35 H -0.12 0.43 -0.33 -0.55 8.28 7.72 1st7A3 THR 35 HA 0.06 0.01 0.57 -0.75 4.39 4.28 1st7A3 THR 35 HB -0.33 0.01 0.19 -0.04 4.32 4.15 1st7A3 THR 35 HG23 -0.15 -0.03 -0.12 -0.04 1.22 0.89 1st7A3 VAL 36 H -0.01 0.49 0.08 -0.55 8.24 8.25 1st7A3 VAL 36 HA 0.02 0.13 0.79 -0.75 4.13 4.31 1st7A3 VAL 36 HB 0.10 -0.08 0.06 -0.04 2.12 2.15 1st7A3 VAL 36 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 1st7A3 VAL 36 HG23 0.36 -0.02 0.21 -0.04 0.95 1.45 1st7A3 GLY 37 H 0.09 0.38 0.14 -0.55 8.43 8.48 1st7A3 GLY 37 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1st7A3 GLY 37 HA3 -0.01 0.11 0.75 -0.51 4.01 4.35 1st7A3 ASP 38 H 0.05 0.10 -0.06 -0.55 8.40 7.93 1st7A3 ASP 38 HA -0.10 0.30 0.78 -0.75 4.63 4.86 1st7A3 ASP 38 HB2 -0.04 -0.09 -0.12 -0.04 2.71 2.42 1st7A3 ASP 38 HB3 -0.11 0.06 0.03 -0.04 2.70 2.63 1st7A3 ASN 39 H -0.39 0.60 0.16 -0.55 8.53 8.35 1st7A3 ASN 39 HA -2.18 0.07 0.66 -0.75 4.76 2.55 1st7A3 ASN 39 HB2 -1.57 -0.01 -0.01 -0.04 2.88 1.25 1st7A3 ASN 39 HB3 -1.16 0.02 -0.08 -0.04 2.79 1.54 1st7A3 ASN 39 HD21 -0.76 -0.01 0.04 -0.04 7.03 6.26 1st7A3 ASN 39 HD22 -0.08 0.02 0.05 -0.04 7.74 7.69 1st7A3 ASP 40 H -0.28 0.53 -0.19 -0.55 8.40 7.91 1st7A3 ASP 40 HA -0.02 0.09 0.03 -0.75 4.63 3.99 1st7A3 ASP 40 HB2 0.07 0.03 -0.02 -0.04 2.71 2.75 1st7A3 ASP 40 HB3 0.18 -0.00 0.03 -0.04 2.70 2.87 1st7A3 LYS 41 H 0.36 0.10 -0.08 -0.55 8.42 8.24 1st7A3 LYS 41 HA 0.14 0.13 0.39 -0.75 4.32 4.22 1st7A3 LYS 41 HB2 0.67 -0.03 0.15 -0.04 1.87 2.63 1st7A3 LYS 41 HB3 0.23 0.06 0.04 -0.04 1.79 2.08 1st7A3 LYS 41 HG2 0.45 -0.05 0.03 -0.04 1.46 1.84 1st7A3 LYS 41 HG3 0.30 0.01 0.01 -0.04 1.46 1.74 1st7A3 LYS 41 HD2 0.13 0.02 -0.03 -0.04 1.69 1.76 1st7A3 LYS 41 HD3 0.13 0.03 -0.04 -0.04 1.68 1.75 1st7A3 LYS 41 HE2 0.12 0.06 -0.34 -0.04 2.99 2.78 1st7A3 LYS 41 HE3 0.14 -0.01 -0.11 -0.04 2.99 2.96 1st7A3 GLU 42 H 0.00 0.48 0.18 -0.55 8.60 8.72 1st7A3 GLU 42 HA -0.79 0.06 0.12 -0.75 4.29 2.92 1st7A3 GLU 42 HB2 -0.01 0.13 0.06 -0.04 2.09 2.23 1st7A3 GLU 42 HB3 -0.11 -0.01 0.19 -0.04 1.99 2.01 1st7A3 GLU 42 HG2 -0.31 -0.02 0.08 -0.04 2.34 2.05 1st7A3 GLU 42 HG3 -0.23 -0.00 -0.01 -0.04 2.34 2.05 1st7A3 LYS 43 H -0.30 0.54 -0.46 -0.55 8.42 7.65 1st7A3 LYS 43 HA -0.28 0.11 0.46 -0.75 4.32 3.86 1st7A3 LYS 43 HB2 -0.13 0.07 -0.06 -0.04 1.87 1.71 1st7A3 LYS 43 HB3 -0.09 -0.09 0.04 -0.04 1.79 1.62 1st7A3 LYS 43 HG2 -0.10 0.02 -0.11 -0.04 1.46 1.23 1st7A3 LYS 43 HG3 -0.13 0.05 0.06 -0.04 1.46 1.40 1st7A3 LYS 43 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.58 1st7A3 LYS 43 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.50 1st7A3 LYS 43 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 1st7A3 LYS 43 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 1st7A3 PRO 44 HA -0.03 0.13 0.76 -0.51 4.44 4.79 1st7A3 PRO 44 HB2 -0.01 -0.18 -0.01 -0.04 2.28 2.03 1st7A3 PRO 44 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 1st7A3 PRO 44 HG2 -0.17 0.07 -0.09 -0.04 2.03 1.80 1st7A3 PRO 44 HG3 -0.25 0.03 -0.05 -0.04 2.03 1.72 1st7A3 PRO 44 HD2 -0.38 0.16 0.07 -0.04 3.68 3.49 1st7A3 PRO 44 HD3 -0.89 0.13 -0.02 -0.04 3.65 2.83 1st7A3 GLY 45 H -0.05 -0.03 0.07 -0.55 8.43 7.87 1st7A3 GLY 45 HA2 -0.17 0.15 0.06 -0.51 4.01 3.55 1st7A3 GLY 45 HA3 -0.23 -0.11 0.32 -0.51 4.01 3.48 1st7A3 ILE 46 H -0.59 0.08 0.13 -0.55 8.25 7.32 1st7A3 ILE 46 HA -0.18 0.27 0.59 -0.75 4.18 4.10 1st7A3 ILE 46 HB -0.14 0.07 0.08 -0.04 1.89 1.86 1st7A3 ILE 46 HG12 -0.81 -0.10 0.16 -0.04 1.49 0.69 1st7A3 ILE 46 HG13 -0.28 0.02 0.02 -0.04 1.21 0.93 1st7A3 ILE 46 HG23 -0.16 0.03 -0.02 -0.04 0.93 0.75 1st7A3 ILE 46 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 1st7A3 PHE 47 H -1.37 0.05 0.05 -0.55 8.34 6.52 1st7A3 PHE 47 HA 0.00 0.23 0.55 -0.75 4.62 4.65 1st7A3 PHE 47 HB2 0.01 0.03 0.18 -0.04 3.15 3.32 1st7A3 PHE 47 HB3 0.00 0.07 0.07 -0.04 3.06 3.16 1st7A3 PHE 47 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.15 1st7A3 PHE 47 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1st7A3 PHE 47 HZ 0.02 0.06 0.02 -0.04 7.32 7.38 1st7A3 ASN 48 H -0.08 0.36 -1.06 -0.55 8.53 7.20 1st7A3 ASN 48 HA 0.10 -0.24 -0.08 -0.75 4.76 3.78 1st7A3 ASN 48 HB2 -0.00 -0.20 -0.20 -0.04 2.88 2.43 1st7A3 ASN 48 HB3 -0.09 -0.04 -0.31 -0.04 2.79 2.31 1st7A3 ASN 48 HD21 -0.07 0.06 -0.09 -0.04 7.03 6.88 1st7A3 ASN 48 HD22 -0.06 -0.14 -0.22 -0.04 7.74 7.28 1st7A3 MET 49 H 0.16 -0.07 0.12 -0.55 8.47 8.13 1st7A3 MET 49 HA 0.03 0.25 0.79 -0.75 4.52 4.83 1st7A3 MET 49 HB2 0.10 0.17 0.03 -0.04 2.15 2.41 1st7A3 MET 49 HB3 0.13 -0.11 0.21 -0.04 2.03 2.22 1st7A3 MET 49 HG2 0.13 0.04 0.02 -0.04 2.63 2.78 1st7A3 MET 49 HG3 0.28 -0.05 -0.11 -0.04 2.56 2.64 1st7A3 MET 49 HE3 0.06 0.02 0.01 -0.04 2.10 2.15 1st7A3 LYS 50 H 0.16 0.20 0.19 -0.55 8.42 8.41 1st7A3 LYS 50 HA 0.30 0.13 0.45 -0.75 4.32 4.44 1st7A3 LYS 50 HB2 0.11 -0.04 0.13 -0.04 1.87 2.04 1st7A3 LYS 50 HB3 0.08 0.09 0.05 -0.04 1.79 1.96 1st7A3 LYS 50 HG2 0.09 -0.01 0.12 -0.04 1.46 1.62 1st7A3 LYS 50 HG3 0.06 0.09 0.05 -0.04 1.46 1.62 1st7A3 LYS 50 HD2 0.04 0.02 0.03 -0.04 1.69 1.75 1st7A3 LYS 50 HD3 0.12 -0.04 -0.02 -0.04 1.68 1.70 1st7A3 LYS 50 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 1st7A3 LYS 50 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1st7A3 ASP 51 H 0.10 0.03 -0.10 -0.55 8.40 7.89 1st7A3 ASP 51 HA 0.00 0.12 0.46 -0.75 4.63 4.45 1st7A3 ASP 51 HB2 0.03 -0.02 -0.00 -0.04 2.71 2.68 1st7A3 ASP 51 HB3 0.08 0.08 0.09 -0.04 2.70 2.90 1st7A3 ARG 52 H 0.03 0.17 -0.61 -0.55 8.46 7.50 1st7A3 ARG 52 HA 0.09 0.09 0.47 -0.75 4.34 4.24 1st7A3 ARG 52 HB2 -0.25 0.13 0.04 -0.04 1.90 1.79 1st7A3 ARG 52 HB3 -0.10 0.01 -0.02 -0.04 1.80 1.66 1st7A3 ARG 52 HG2 -0.02 -0.04 -0.13 -0.04 1.67 1.44 1st7A3 ARG 52 HG3 -0.03 -0.06 -0.38 -0.04 1.67 1.16 1st7A3 ARG 52 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.08 1st7A3 ARG 52 HD3 -0.04 0.12 -0.00 -0.04 3.22 3.26 1st7A3 TYR 53 H -0.02 0.35 -0.08 -0.55 8.29 7.99 1st7A3 TYR 53 HA 0.06 0.06 0.43 -0.75 4.56 4.36 1st7A3 TYR 53 HB2 0.01 0.09 0.18 -0.04 3.06 3.31 1st7A3 TYR 53 HB3 0.03 -0.01 0.01 -0.04 2.98 2.97 1st7A3 TYR 53 HD2 0.03 -0.02 -0.02 -0.04 7.15 7.11 1st7A3 TYR 53 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 1st7A3 LYS 54 H 0.08 0.48 -0.08 -0.55 8.42 8.35 1st7A3 LYS 54 HA -0.04 0.07 0.47 -0.75 4.32 4.06 1st7A3 LYS 54 HB2 -0.26 0.01 0.18 -0.04 1.87 1.75 1st7A3 LYS 54 HB3 -1.55 0.01 -0.01 -0.04 1.79 0.19 1st7A3 LYS 54 HG2 -0.34 0.00 0.04 -0.04 1.46 1.12 1st7A3 LYS 54 HG3 -0.10 0.05 0.05 -0.04 1.46 1.42 1st7A3 LYS 54 HD2 -0.13 -0.12 -0.22 -0.04 1.69 1.17 1st7A3 LYS 54 HD3 -0.52 0.03 -0.04 -0.04 1.68 1.11 1st7A3 LYS 54 HE2 -0.03 0.06 -0.14 -0.04 2.99 2.84 1st7A3 LYS 54 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.80 1st7A3 TRP 55 H 0.26 0.67 -0.07 -0.55 7.97 8.27 1st7A3 TRP 55 HA 0.57 0.02 0.38 -0.75 4.62 4.84 1st7A3 TRP 55 HB2 0.17 0.06 0.15 -0.04 3.23 3.57 1st7A3 TRP 55 HB3 0.10 0.04 0.08 -0.04 3.23 3.41 1st7A3 TRP 55 HD1 0.65 -0.04 -0.03 -0.04 7.22 7.76 1st7A3 TRP 55 HE1 -0.08 -0.15 -0.23 -0.04 10.20 9.69 1st7A3 TRP 55 HE3 0.02 0.03 -0.18 -0.04 7.59 7.42 1st7A3 TRP 55 HZ2 -0.29 0.22 -0.36 -0.04 7.44 6.97 1st7A3 TRP 55 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 1st7A3 TRP 55 HH2 -0.14 0.04 -0.04 -0.04 7.19 7.02 1st7A3 GLU 56 H 0.21 0.60 -0.20 -0.55 8.60 8.66 1st7A3 GLU 56 HA 0.08 0.02 0.48 -0.75 4.29 4.11 1st7A3 GLU 56 HB2 0.09 0.05 0.10 -0.04 2.09 2.29 1st7A3 GLU 56 HB3 0.10 0.10 0.17 -0.04 1.99 2.32 1st7A3 GLU 56 HG2 0.06 -0.02 -0.19 -0.04 2.34 2.15 1st7A3 GLU 56 HG3 0.06 -0.02 0.00 -0.04 2.34 2.33 1st7A3 ALA 57 H 0.13 0.54 -0.13 -0.55 8.40 8.39 1st7A3 ALA 57 HA 0.08 0.04 0.51 -0.75 4.34 4.22 1st7A3 ALA 57 HB3 0.13 0.03 0.10 -0.04 1.41 1.62 1st7A3 TRP 58 H 0.18 0.29 -0.41 -0.55 7.97 7.49 1st7A3 TRP 58 HA -0.09 0.07 0.56 -0.75 4.62 4.41 1st7A3 TRP 58 HB2 0.05 0.08 0.07 -0.04 3.23 3.39 1st7A3 TRP 58 HB3 -0.59 0.11 0.14 -0.04 3.23 2.85 1st7A3 TRP 58 HD1 -0.12 0.03 0.05 -0.04 7.22 7.14 1st7A3 TRP 58 HE1 -0.14 0.03 -0.45 -0.04 10.20 9.60 1st7A3 TRP 58 HE3 -0.23 0.02 -0.07 -0.04 7.59 7.27 1st7A3 TRP 58 HZ2 -0.10 0.21 0.04 -0.04 7.44 7.55 1st7A3 TRP 58 HZ3 0.46 0.06 -0.03 -0.04 7.13 7.59 1st7A3 TRP 58 HH2 0.06 -0.04 0.06 -0.04 7.19 7.22 1st7A3 GLU 59 H -0.39 0.72 0.06 -0.55 8.60 8.45 1st7A3 GLU 59 HA -0.55 -0.03 0.45 -0.75 4.29 3.41 1st7A3 GLU 59 HB2 -0.71 0.13 0.18 -0.04 2.09 1.64 1st7A3 GLU 59 HB3 -0.15 0.10 0.16 -0.04 1.99 2.06 1st7A3 GLU 59 HG2 -0.12 -0.04 0.09 -0.04 2.34 2.23 1st7A3 GLU 59 HG3 -0.16 -0.00 0.07 -0.04 2.34 2.21 1st7A3 ASN 60 H -0.06 0.27 -0.65 -0.55 8.53 7.54 1st7A3 ASN 60 HA -0.03 0.04 0.53 -0.75 4.76 4.55 1st7A3 ASN 60 HB2 0.02 0.09 0.12 -0.04 2.88 3.06 1st7A3 ASN 60 HB3 0.03 0.13 -0.02 -0.04 2.79 2.89 1st7A3 ASN 60 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1st7A3 ASN 60 HD22 0.02 -0.04 0.03 -0.04 7.74 7.70 1st7A3 LEU 61 H -0.06 0.60 -0.34 -0.55 8.37 8.02 1st7A3 LEU 61 HA -0.01 0.10 0.71 -0.75 4.35 4.39 1st7A3 LEU 61 HB2 0.10 0.18 0.05 -0.04 1.64 1.92 1st7A3 LEU 61 HB3 0.04 -0.21 0.18 -0.04 1.64 1.61 1st7A3 LEU 61 HG 0.08 0.18 -0.02 -0.04 1.64 1.83 1st7A3 LEU 61 HD13 0.12 -0.01 -0.06 -0.04 0.93 0.94 1st7A3 LEU 61 HD23 0.03 0.00 -0.14 -0.04 0.89 0.75 1st7A3 LYS 62 H -0.16 0.32 -0.35 -0.55 8.42 7.68 1st7A3 LYS 62 HA -0.37 -0.01 0.24 -0.75 4.32 3.43 1st7A3 LYS 62 HB2 -0.18 -0.03 0.05 -0.04 1.87 1.67 1st7A3 LYS 62 HB3 -0.22 0.20 0.18 -0.04 1.79 1.92 1st7A3 LYS 62 HG2 -0.09 -0.02 -0.13 -0.04 1.46 1.18 1st7A3 LYS 62 HG3 -0.08 -0.05 -0.10 -0.04 1.46 1.18 1st7A3 LYS 62 HD2 -0.08 0.19 0.07 -0.04 1.69 1.82 1st7A3 LYS 62 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.55 1st7A3 LYS 62 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1st7A3 LYS 62 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1st7A3 GLY 63 H -0.07 0.07 0.02 -0.55 8.43 7.91 1st7A3 GLY 63 HA2 -0.07 0.25 0.38 -0.51 4.01 4.07 1st7A3 GLY 63 HA3 -0.06 0.01 0.58 -0.51 4.01 4.02 1st7A3 LYS 64 H -0.04 0.35 0.28 -0.55 8.42 8.47 1st7A3 LYS 64 HA -0.02 0.24 1.02 -0.75 4.32 4.80 1st7A3 LYS 64 HB2 -0.02 0.01 0.14 -0.04 1.87 1.97 1st7A3 LYS 64 HB3 -0.02 0.02 0.02 -0.04 1.79 1.76 1st7A3 LYS 64 HG2 -0.01 0.01 0.13 -0.04 1.46 1.55 1st7A3 LYS 64 HG3 -0.01 -0.09 -0.12 -0.04 1.46 1.20 1st7A3 LYS 64 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1st7A3 LYS 64 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1st7A3 LYS 64 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1st7A3 LYS 64 HE3 0.00 0.03 0.03 -0.04 2.99 3.00 1st7A3 SER 65 H -0.01 0.31 0.24 -0.55 8.46 8.45 1st7A3 SER 65 HA -0.01 -0.12 0.16 -0.75 4.49 3.76 1st7A3 SER 65 HB2 0.03 0.17 0.21 -0.04 3.95 4.32 1st7A3 SER 65 HB3 0.02 -0.15 0.20 -0.04 3.93 3.96 1st7A3 GLN 66 H -0.04 0.41 -0.18 -0.55 8.47 8.12 1st7A3 GLN 66 HA -0.12 0.15 0.60 -0.75 4.36 4.24 1st7A3 GLN 66 HB2 -0.05 0.13 0.10 -0.04 2.15 2.29 1st7A3 GLN 66 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.01 1st7A3 GLN 66 HG2 -0.10 -0.08 -0.18 -0.04 2.40 1.99 1st7A3 GLN 66 HG3 -0.14 0.07 0.05 -0.04 2.39 2.33 1st7A3 GLN 66 HE21 -0.06 0.09 -0.18 -0.04 6.97 6.78 1st7A3 GLN 66 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 1st7A3 GLU 67 H -0.04 0.26 0.19 -0.55 8.60 8.46 1st7A3 GLU 67 HA -0.05 0.10 0.37 -0.75 4.29 3.96 1st7A3 GLU 67 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 1st7A3 GLU 67 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1st7A3 GLU 67 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 1st7A3 GLU 67 HG3 -0.03 -0.00 0.16 -0.04 2.34 2.42 1st7A3 ASP 68 H -0.02 0.03 -0.09 -0.55 8.40 7.78 1st7A3 ASP 68 HA 0.00 0.15 0.63 -0.75 4.63 4.66 1st7A3 ASP 68 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 1st7A3 ASP 68 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 1st7A3 ALA 69 H -0.02 0.34 -0.23 -0.55 8.40 7.94 1st7A3 ALA 69 HA 0.07 -0.05 0.38 -0.75 4.34 3.98 1st7A3 ALA 69 HB3 -0.08 0.07 0.18 -0.04 1.41 1.54 1st7A3 GLU 70 H -0.18 0.46 -0.18 -0.55 8.60 8.15 1st7A3 GLU 70 HA 0.01 -0.03 0.33 -0.75 4.29 3.85 1st7A3 GLU 70 HB2 -0.02 -0.08 -0.35 -0.04 2.09 1.60 1st7A3 GLU 70 HB3 -0.25 0.02 0.04 -0.04 1.99 1.76 1st7A3 GLU 70 HG2 -0.09 0.18 0.07 -0.04 2.34 2.46 1st7A3 GLU 70 HG3 -0.03 0.08 -0.13 -0.04 2.34 2.23 1st7A3 LYS 71 H 0.03 0.37 -0.41 -0.55 8.42 7.85 1st7A3 LYS 71 HA 0.06 0.12 0.81 -0.75 4.32 4.55 1st7A3 LYS 71 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 1st7A3 LYS 71 HB3 0.03 -0.07 0.04 -0.04 1.79 1.74 1st7A3 LYS 71 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1st7A3 LYS 71 HG3 0.01 0.04 -0.05 -0.04 1.46 1.42 1st7A3 LYS 71 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 1st7A3 LYS 71 HD3 0.00 0.13 0.06 -0.04 1.68 1.83 1st7A3 LYS 71 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1st7A3 LYS 71 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1st7A3 GLU 72 H 0.07 0.66 0.15 -0.55 8.60 8.94 1st7A3 GLU 72 HA 0.05 0.05 0.64 -0.75 4.29 4.28 1st7A3 GLU 72 HB2 0.11 0.08 0.07 -0.04 2.09 2.31 1st7A3 GLU 72 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 1st7A3 GLU 72 HG2 0.04 0.09 -0.02 -0.04 2.34 2.41 1st7A3 GLU 72 HG3 0.05 -0.05 -0.09 -0.04 2.34 2.21 1st7A3 TYR 73 H 0.24 0.68 -0.08 -0.55 8.29 8.58 1st7A3 TYR 73 HA 0.09 -0.02 0.10 -0.75 4.56 3.97 1st7A3 TYR 73 HB2 0.26 0.18 -0.06 -0.04 3.06 3.40 1st7A3 TYR 73 HB3 0.25 0.02 0.01 -0.04 2.98 3.22 1st7A3 TYR 73 HD2 0.13 -0.02 -0.16 -0.04 7.15 7.06 1st7A3 TYR 73 HE2 -0.04 0.04 -0.07 -0.04 6.85 6.74 1st7A3 ILE 74 H 0.22 0.33 -0.16 -0.55 8.25 8.09 1st7A3 ILE 74 HA 0.05 0.01 0.40 -0.75 4.18 3.89 1st7A3 ILE 74 HB 0.10 0.05 0.11 -0.04 1.89 2.11 1st7A3 ILE 74 HG12 0.02 0.00 -0.24 -0.04 1.49 1.23 1st7A3 ILE 74 HG13 0.03 -0.05 0.01 -0.04 1.21 1.16 1st7A3 ILE 74 HG23 0.07 0.00 -0.02 -0.04 0.93 0.94 1st7A3 ILE 74 HD13 0.03 0.00 0.00 -0.04 0.88 0.88 1st7A3 ALA 75 H 0.03 0.29 -0.51 -0.55 8.40 7.66 1st7A3 ALA 75 HA -0.02 0.04 0.34 -0.75 4.34 3.95 1st7A3 ALA 75 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 1st7A3 LEU 76 H -0.05 0.53 0.05 -0.55 8.37 8.35 1st7A3 LEU 76 HA -0.07 0.05 0.55 -0.75 4.35 4.13 1st7A3 LEU 76 HB2 -0.07 -0.05 -0.01 -0.04 1.64 1.47 1st7A3 LEU 76 HB3 -0.03 0.00 0.07 -0.04 1.64 1.64 1st7A3 LEU 76 HG -0.17 0.15 0.15 -0.04 1.64 1.73 1st7A3 LEU 76 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 1st7A3 LEU 76 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1st7A3 VAL 77 H -0.27 0.73 -0.05 -0.55 8.24 8.11 1st7A3 VAL 77 HA -0.19 -0.03 0.42 -0.75 4.13 3.57 1st7A3 VAL 77 HB -0.36 0.21 0.01 -0.04 2.12 1.94 1st7A3 VAL 77 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 1st7A3 VAL 77 HG23 -0.67 -0.01 -0.03 -0.04 0.95 0.19 1st7A3 ASP 78 H -0.09 0.48 -0.36 -0.55 8.40 7.87 1st7A3 ASP 78 HA -0.06 0.00 0.54 -0.75 4.63 4.36 1st7A3 ASP 78 HB2 -0.04 0.20 0.18 -0.04 2.71 3.01 1st7A3 ASP 78 HB3 -0.05 0.10 0.13 -0.04 2.70 2.85 1st7A3 GLN 79 H -0.09 0.40 -0.18 -0.55 8.47 8.06 1st7A3 GLN 79 HA -0.10 0.03 0.45 -0.75 4.36 3.99 1st7A3 GLN 79 HB2 -0.10 0.17 0.16 -0.04 2.15 2.34 1st7A3 GLN 79 HB3 -0.10 -0.06 0.05 -0.04 2.02 1.87 1st7A3 GLN 79 HG2 -0.06 -0.04 0.04 -0.04 2.40 2.31 1st7A3 GLN 79 HG3 -0.06 0.15 0.12 -0.04 2.39 2.56 1st7A3 GLN 79 HE21 -0.03 0.07 -0.05 -0.04 6.97 6.91 1st7A3 GLN 79 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 1st7A3 LEU 80 H -0.14 0.30 -0.31 -0.55 8.37 7.67 1st7A3 LEU 80 HA -0.60 0.03 0.56 -0.75 4.35 3.58 1st7A3 LEU 80 HB2 -0.07 0.07 0.20 -0.04 1.64 1.80 1st7A3 LEU 80 HB3 0.14 0.00 0.03 -0.04 1.64 1.77 1st7A3 LEU 80 HG -0.09 0.20 -0.13 -0.04 1.64 1.57 1st7A3 LEU 80 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 1st7A3 LEU 80 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 1st7A3 ILE 81 H -0.10 0.83 0.09 -0.55 8.25 8.53 1st7A3 ILE 81 HA 0.01 -0.02 0.29 -0.75 4.18 3.70 1st7A3 ILE 81 HB -0.05 0.14 0.24 -0.04 1.89 2.18 1st7A3 ILE 81 HG12 -0.03 -0.03 0.10 -0.04 1.49 1.48 1st7A3 ILE 81 HG13 -0.04 -0.02 -0.00 -0.04 1.21 1.11 1st7A3 ILE 81 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1st7A3 ILE 81 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1st7A3 ALA 82 H -0.10 0.59 -0.19 -0.55 8.40 8.15 1st7A3 ALA 82 HA -0.05 -0.01 0.43 -0.75 4.34 3.96 1st7A3 ALA 82 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1st7A3 LYS 83 H -0.27 0.40 -0.31 -0.55 8.42 7.68 1st7A3 LYS 83 HA -0.07 0.07 0.74 -0.75 4.32 4.30 1st7A3 LYS 83 HB2 -0.83 0.11 0.15 -0.04 1.87 1.26 1st7A3 LYS 83 HB3 -0.14 -0.07 0.04 -0.04 1.79 1.58 1st7A3 LYS 83 HG2 -0.13 -0.05 0.01 -0.04 1.46 1.26 1st7A3 LYS 83 HG3 -0.24 0.18 0.08 -0.04 1.46 1.45 1st7A3 LYS 83 HD2 -0.11 -0.05 0.02 -0.04 1.69 1.50 1st7A3 LYS 83 HD3 -0.13 -0.05 0.02 -0.04 1.68 1.48 1st7A3 LYS 83 HE2 -0.31 0.12 -0.02 -0.04 2.99 2.75 1st7A3 LYS 83 HE3 -0.75 0.00 0.05 -0.04 2.99 2.25 1st7A3 TYR 84 H -0.10 0.51 0.09 -0.55 8.29 8.25 1st7A3 TYR 84 HA -0.02 0.09 0.33 -0.75 4.56 4.20 1st7A3 TYR 84 HB2 -0.04 -0.09 -0.16 -0.04 3.06 2.73 1st7A3 TYR 84 HB3 -0.03 0.15 0.03 -0.04 2.98 3.09 1st7A3 TYR 84 HD2 -0.04 -0.02 -0.21 -0.04 7.15 6.84 1st7A3 TYR 84 HE2 -0.03 -0.08 -0.03 -0.04 6.85 6.67 1st7A3 SER 85 H 0.05 0.64 0.07 -0.55 8.46 8.67 1st7A3 SER 85 HA 0.03 -0.00 0.49 -0.75 4.49 4.25 1st7A3 SER 85 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.83 1st7A3 SER 85 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 1st7A3 SER 86 H 0.02 0.14 -0.27 -0.55 8.46 7.80 1st7A3 SER 86 HA 0.02 0.13 0.06 -0.75 4.49 3.93 1st7A3 SER 86 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1st7A3 SER 86 HB3 0.01 -0.03 0.06 -0.04 3.93 3.92