============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 4 1.040 -5.188 5.029 -1.417 -99.200 -91.000 TRP6 4 1.020 -6.968 3.626 -2.066 -99.200 -91.000 TYR 6 0.840 3.045 -1.487 2.589 -99.200 -91.000 TRP 8 1.040 5.306 -6.274 3.226 -99.200 -91.000 TRP6 8 1.020 5.862 -5.767 0.990 -99.200 -91.000 TYR 17 0.840 4.464 -2.005 8.597 -99.200 -91.000 PHE 20 1.000 4.337 4.742 4.032 -99.200 -91.000 TRP 28 1.040 7.746 2.797 -1.590 -99.200 -91.000 TRP6 28 1.020 6.805 3.916 0.263 -99.200 -91.000 TYR 33 0.840 10.439 -0.661 -3.375 -99.200 -91.000 PHE 34 1.000 4.356 -2.244 -2.585 -99.200 -91.000 TYR 39 0.840 -5.355 -8.612 1.656 -99.200 -91.000 PHE 50 1.000 -7.092 -4.850 3.998 -99.200 -91.000 TYR 51 0.840 -11.188 -4.870 -4.303 -99.200 -91.000 PHE 58 1.000 -2.708 2.886 -5.457 -99.200 -91.000 TYR 61 0.840 -9.306 6.302 -5.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zA8 ASP 1 HA 0.07 -0.08 0.18 -0.75 4.63 4.04 1l2zA8 ASP 1 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 1l2zA8 ASP 1 HB3 0.06 -0.14 0.05 -0.04 2.70 2.62 1l2zA8 VAL 2 H 0.12 0.15 0.07 -0.55 8.24 8.03 1l2zA8 VAL 2 HA 0.01 0.07 0.49 -0.75 4.13 3.95 1l2zA8 VAL 2 HB 0.35 -0.09 0.16 -0.04 2.12 2.49 1l2zA8 VAL 2 HG13 -0.17 0.05 -0.04 -0.04 0.97 0.77 1l2zA8 VAL 2 HG23 0.06 0.03 0.06 -0.04 0.95 1.05 1l2zA8 MET 3 H -0.02 0.16 0.29 -0.55 8.47 8.35 1l2zA8 MET 3 HA 0.24 -0.03 0.67 -0.75 4.52 4.64 1l2zA8 MET 3 HB2 -0.03 -0.10 0.04 -0.04 2.15 2.02 1l2zA8 MET 3 HB3 0.07 0.12 -0.11 -0.04 2.03 2.06 1l2zA8 MET 3 HG2 0.09 -0.17 -0.73 -0.04 2.63 1.79 1l2zA8 MET 3 HG3 0.04 0.16 0.01 -0.04 2.56 2.73 1l2zA8 MET 3 HE3 0.02 -0.02 0.01 -0.04 2.10 2.07 1l2zA8 TRP 4 H 0.34 0.47 0.16 -0.55 7.97 8.40 1l2zA8 TRP 4 HA 0.06 0.04 0.80 -0.75 4.62 4.77 1l2zA8 TRP 4 HB2 0.13 -0.10 0.03 -0.04 3.23 3.24 1l2zA8 TRP 4 HB3 0.23 0.02 -0.04 -0.04 3.23 3.39 1l2zA8 TRP 4 HD1 0.10 0.01 -0.44 -0.04 7.22 6.84 1l2zA8 TRP 4 HE1 0.05 -0.04 -0.10 -0.04 10.20 10.07 1l2zA8 TRP 4 HE3 0.15 -0.04 -0.21 -0.04 7.59 7.45 1l2zA8 TRP 4 HZ2 -0.83 0.03 -0.07 -0.04 7.44 6.52 1l2zA8 TRP 4 HZ3 0.04 0.04 -0.16 -0.04 7.13 7.01 1l2zA8 TRP 4 HH2 0.02 0.03 -0.09 -0.04 7.19 7.11 1l2zA8 GLU 5 H 0.06 0.49 0.32 -0.55 8.60 8.92 1l2zA8 GLU 5 HA 0.14 -0.07 0.70 -0.75 4.29 4.31 1l2zA8 GLU 5 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 1l2zA8 GLU 5 HB3 -0.02 -0.11 -0.03 -0.04 1.99 1.78 1l2zA8 GLU 5 HG2 -0.10 0.00 -0.30 -0.04 2.34 1.90 1l2zA8 GLU 5 HG3 0.00 -0.11 -0.05 -0.04 2.34 2.14 1l2zA8 TYR 6 H -0.05 0.81 0.16 -0.55 8.29 8.66 1l2zA8 TYR 6 HA 0.08 0.37 0.46 -0.75 4.56 4.71 1l2zA8 TYR 6 HB2 -0.34 -0.08 -0.18 -0.04 3.06 2.42 1l2zA8 TYR 6 HB3 -0.04 0.10 -0.36 -0.04 2.98 2.64 1l2zA8 TYR 6 HD2 -0.40 0.02 -0.31 -0.04 7.15 6.41 1l2zA8 TYR 6 HE2 -0.95 -0.03 -0.06 -0.04 6.85 5.76 1l2zA8 LYS 7 H 0.18 0.29 0.10 -0.55 8.42 8.43 1l2zA8 LYS 7 HA -0.18 0.17 1.03 -0.75 4.32 4.57 1l2zA8 LYS 7 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 1l2zA8 LYS 7 HB3 0.12 0.01 0.16 -0.04 1.79 2.04 1l2zA8 LYS 7 HG2 -0.05 -0.14 -0.14 -0.04 1.46 1.09 1l2zA8 LYS 7 HG3 -0.06 0.24 -0.05 -0.04 1.46 1.55 1l2zA8 LYS 7 HD2 -0.30 0.04 0.01 -0.04 1.69 1.41 1l2zA8 LYS 7 HD3 -0.20 -0.39 -0.16 -0.04 1.68 0.90 1l2zA8 LYS 7 HE2 -0.11 -0.10 -0.40 -0.04 2.99 2.34 1l2zA8 LYS 7 HE3 -0.07 0.03 -0.25 -0.04 2.99 2.65 1l2zA8 TRP 8 H 0.03 0.18 0.15 -0.55 7.97 7.79 1l2zA8 TRP 8 HA 0.11 0.07 0.45 -0.75 4.62 4.49 1l2zA8 TRP 8 HB2 0.07 -0.08 0.19 -0.04 3.23 3.37 1l2zA8 TRP 8 HB3 0.07 0.04 0.04 -0.04 3.23 3.34 1l2zA8 TRP 8 HD1 0.18 -0.01 0.06 -0.04 7.22 7.40 1l2zA8 TRP 8 HE1 0.17 0.01 -0.01 -0.04 10.20 10.34 1l2zA8 TRP 8 HE3 0.12 0.08 0.04 -0.04 7.59 7.79 1l2zA8 TRP 8 HZ2 0.12 0.02 -0.02 -0.04 7.44 7.52 1l2zA8 TRP 8 HZ3 0.35 -0.08 0.02 -0.04 7.13 7.39 1l2zA8 TRP 8 HH2 0.43 -0.05 0.01 -0.04 7.19 7.54 1l2zA8 GLU 9 H 0.16 -0.01 0.01 -0.55 8.60 8.21 1l2zA8 GLU 9 HA 0.00 0.22 0.70 -0.75 4.29 4.46 1l2zA8 GLU 9 HB2 -0.05 -0.09 0.06 -0.04 2.09 1.97 1l2zA8 GLU 9 HB3 -0.06 0.01 0.10 -0.04 1.99 2.00 1l2zA8 GLU 9 HG2 0.13 -0.08 0.03 -0.04 2.34 2.38 1l2zA8 GLU 9 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 1l2zA8 ASN 10 H -0.20 0.15 0.08 -0.55 8.53 8.01 1l2zA8 ASN 10 HA -1.57 0.26 0.75 -0.75 4.76 3.44 1l2zA8 ASN 10 HB2 -0.36 0.03 0.19 -0.04 2.88 2.70 1l2zA8 ASN 10 HB3 -0.45 0.05 0.02 -0.04 2.79 2.37 1l2zA8 ASN 10 HD21 -0.08 0.06 0.04 -0.04 7.03 7.01 1l2zA8 ASN 10 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70 1l2zA8 THR 11 H -0.29 0.05 -0.57 -0.55 8.28 6.93 1l2zA8 THR 11 HA -0.14 0.28 0.81 -0.75 4.39 4.59 1l2zA8 THR 11 HB -0.08 0.03 0.17 -0.04 4.32 4.40 1l2zA8 THR 11 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.05 1l2zA8 GLY 12 H -0.08 0.11 0.16 -0.55 8.43 8.07 1l2zA8 GLY 12 HA2 -0.10 0.29 0.81 -0.51 4.01 4.49 1l2zA8 GLY 12 HA3 -0.06 0.06 0.31 -0.51 4.01 3.80 1l2zA8 ASP 13 H -0.07 -0.16 0.03 -0.55 8.40 7.65 1l2zA8 ASP 13 HA -0.05 0.29 0.89 -0.75 4.63 5.01 1l2zA8 ASP 13 HB2 -0.03 0.04 0.04 -0.04 2.71 2.71 1l2zA8 ASP 13 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.64 1l2zA8 ALA 14 H -0.07 -0.21 -0.12 -0.55 8.40 7.45 1l2zA8 ALA 14 HA -0.02 0.00 0.30 -0.75 4.34 3.87 1l2zA8 ALA 14 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 1l2zA8 GLU 15 H 0.03 -0.02 0.17 -0.55 8.60 8.23 1l2zA8 GLU 15 HA -0.18 0.12 0.45 -0.75 4.29 3.93 1l2zA8 GLU 15 HB2 0.18 -0.08 0.08 -0.04 2.09 2.23 1l2zA8 GLU 15 HB3 -0.23 0.06 0.06 -0.04 1.99 1.84 1l2zA8 GLU 15 HG2 0.14 -0.10 0.15 -0.04 2.34 2.49 1l2zA8 GLU 15 HG3 0.25 0.03 0.06 -0.04 2.34 2.64 1l2zA8 LEU 16 H -0.46 0.16 0.17 -0.55 8.37 7.69 1l2zA8 LEU 16 HA -0.25 0.17 0.92 -0.75 4.35 4.44 1l2zA8 LEU 16 HB2 -0.15 0.08 0.01 -0.04 1.64 1.54 1l2zA8 LEU 16 HB3 -0.20 -0.04 0.14 -0.04 1.64 1.50 1l2zA8 LEU 16 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 1l2zA8 LEU 16 HD13 -0.07 -0.02 -0.17 -0.04 0.93 0.64 1l2zA8 LEU 16 HD23 0.08 0.02 -0.12 -0.04 0.89 0.83 1l2zA8 TYR 17 H -0.37 0.46 0.19 -0.55 8.29 8.02 1l2zA8 TYR 17 HA -0.20 0.20 0.85 -0.75 4.56 4.67 1l2zA8 TYR 17 HB2 -1.08 0.11 0.07 -0.04 3.06 2.13 1l2zA8 TYR 17 HB3 -0.17 -0.18 0.22 -0.04 2.98 2.81 1l2zA8 TYR 17 HD2 -0.18 0.02 -0.03 -0.04 7.15 6.92 1l2zA8 TYR 17 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.83 1l2zA8 GLY 18 H 0.19 0.12 0.18 -0.55 8.43 8.37 1l2zA8 GLY 18 HA2 0.90 -0.00 0.35 -0.51 4.01 4.75 1l2zA8 GLY 18 HA3 0.35 0.10 0.85 -0.51 4.01 4.80 1l2zA8 PRO 19 HA -0.10 0.13 0.37 -0.51 4.44 4.33 1l2zA8 PRO 19 HB2 -0.19 0.03 0.14 -0.04 2.28 2.22 1l2zA8 PRO 19 HB3 -0.15 0.06 0.02 -0.04 2.02 1.91 1l2zA8 PRO 19 HG2 -0.63 0.03 -0.06 -0.04 2.03 1.33 1l2zA8 PRO 19 HG3 -0.22 0.08 0.03 -0.04 2.03 1.88 1l2zA8 PRO 19 HD2 -1.21 0.03 0.15 -0.04 3.68 2.61 1l2zA8 PRO 19 HD3 -0.19 0.04 0.03 -0.04 3.65 3.48 1l2zA8 PHE 20 H 0.07 0.09 -1.03 -0.55 8.34 6.91 1l2zA8 PHE 20 HA 0.12 0.17 0.68 -0.75 4.62 4.84 1l2zA8 PHE 20 HB2 0.29 0.04 -0.13 -0.04 3.15 3.31 1l2zA8 PHE 20 HB3 0.17 -0.03 0.07 -0.04 3.06 3.22 1l2zA8 PHE 20 HD2 0.34 0.08 -0.06 -0.04 7.28 7.60 1l2zA8 PHE 20 HE2 0.27 -0.02 0.04 -0.04 7.38 7.63 1l2zA8 PHE 20 HZ 0.05 0.02 0.02 -0.04 7.32 7.37 1l2zA8 THR 21 H 0.21 0.11 0.13 -0.55 8.28 8.17 1l2zA8 THR 21 HA 0.15 0.24 0.28 -0.75 4.39 4.31 1l2zA8 THR 21 HB 0.08 0.03 -0.01 -0.04 4.32 4.38 1l2zA8 THR 21 HG23 0.07 0.06 0.05 -0.04 1.22 1.36 1l2zA8 SER 22 H 0.22 0.51 -0.12 -0.55 8.46 8.53 1l2zA8 SER 22 HA 0.06 0.05 0.34 -0.75 4.49 4.19 1l2zA8 SER 22 HB2 0.44 0.22 0.15 -0.04 3.95 4.72 1l2zA8 SER 22 HB3 0.21 -0.09 0.11 -0.04 3.93 4.12 1l2zA8 ALA 23 H 0.04 0.05 -0.61 -0.55 8.40 7.33 1l2zA8 ALA 23 HA -0.06 0.10 0.37 -0.75 4.34 3.99 1l2zA8 ALA 23 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1l2zA8 GLN 24 H -0.06 0.21 -0.12 -0.55 8.47 7.95 1l2zA8 GLN 24 HA -0.46 0.08 0.45 -0.75 4.36 3.67 1l2zA8 GLN 24 HB2 -0.13 -0.06 0.12 -0.04 2.15 2.05 1l2zA8 GLN 24 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 1l2zA8 GLN 24 HG2 -0.39 -0.00 0.01 -0.04 2.40 1.98 1l2zA8 GLN 24 HG3 -1.92 0.00 -0.03 -0.04 2.39 0.41 1l2zA8 GLN 24 HE21 -1.97 -0.02 0.03 -0.04 6.97 4.98 1l2zA8 GLN 24 HE22 -0.67 0.03 0.02 -0.04 7.69 7.03 1l2zA8 MET 25 H -0.05 0.49 -0.32 -0.55 8.47 8.04 1l2zA8 MET 25 HA 0.25 0.03 0.40 -0.75 4.52 4.45 1l2zA8 MET 25 HB2 -0.21 0.02 0.06 -0.04 2.15 1.98 1l2zA8 MET 25 HB3 -0.38 0.01 -0.07 -0.04 2.03 1.55 1l2zA8 MET 25 HG2 0.36 -0.08 -0.17 -0.04 2.63 2.70 1l2zA8 MET 25 HG3 0.31 0.14 0.03 -0.04 2.56 3.00 1l2zA8 MET 25 HE3 0.11 -0.03 -0.07 -0.04 2.10 2.07 1l2zA8 GLN 26 H -0.30 0.74 -0.08 -0.55 8.47 8.28 1l2zA8 GLN 26 HA -0.27 0.03 0.34 -0.75 4.36 3.70 1l2zA8 GLN 26 HB2 -0.15 0.13 0.19 -0.04 2.15 2.28 1l2zA8 GLN 26 HB3 -0.08 -0.01 -0.06 -0.04 2.02 1.83 1l2zA8 GLN 26 HG2 -0.31 -0.05 0.02 -0.04 2.40 2.02 1l2zA8 GLN 26 HG3 -0.08 0.00 -0.07 -0.04 2.39 2.21 1l2zA8 GLN 26 HE21 0.24 0.04 0.00 -0.04 6.97 7.22 1l2zA8 GLN 26 HE22 0.10 0.02 -0.02 -0.04 7.69 7.75 1l2zA8 THR 27 H -0.23 0.38 -0.37 -0.55 8.28 7.52 1l2zA8 THR 27 HA -0.13 0.06 0.39 -0.75 4.39 3.96 1l2zA8 THR 27 HB -0.57 0.11 0.16 -0.04 4.32 3.98 1l2zA8 THR 27 HG23 -0.27 -0.02 -0.06 -0.04 1.22 0.84 1l2zA8 TRP 28 H -0.25 0.46 -0.10 -0.55 7.97 7.53 1l2zA8 TRP 28 HA -0.23 -0.03 0.41 -0.75 4.62 4.02 1l2zA8 TRP 28 HB2 -0.20 0.13 0.17 -0.04 3.23 3.29 1l2zA8 TRP 28 HB3 -0.66 -0.05 -0.05 -0.04 3.23 2.43 1l2zA8 TRP 28 HD1 -1.06 -0.03 0.03 -0.04 7.22 6.12 1l2zA8 TRP 28 HE1 -0.47 -0.00 -0.00 -0.04 10.20 9.68 1l2zA8 TRP 28 HE3 -0.28 0.01 -0.12 -0.04 7.59 7.16 1l2zA8 TRP 28 HZ2 -0.32 0.00 -0.01 -0.04 7.44 7.07 1l2zA8 TRP 28 HZ3 -1.71 -0.09 -0.11 -0.04 7.13 5.18 1l2zA8 TRP 28 HH2 -1.13 -0.02 -0.03 -0.04 7.19 5.97 1l2zA8 VAL 29 H 0.10 0.63 -0.22 -0.55 8.24 8.20 1l2zA8 VAL 29 HA 0.17 0.09 0.37 -0.75 4.13 4.01 1l2zA8 VAL 29 HB 0.11 0.02 0.04 -0.04 2.12 2.25 1l2zA8 VAL 29 HG13 0.32 0.01 -0.10 -0.04 0.97 1.16 1l2zA8 VAL 29 HG23 0.39 -0.01 -0.05 -0.04 0.95 1.23 1l2zA8 SER 30 H 0.02 0.45 -0.22 -0.55 8.46 8.16 1l2zA8 SER 30 HA 0.04 0.13 0.72 -0.75 4.49 4.63 1l2zA8 SER 30 HB2 0.01 -0.08 0.05 -0.04 3.95 3.89 1l2zA8 SER 30 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1l2zA8 GLU 31 H 0.02 0.89 0.12 -0.55 8.60 9.08 1l2zA8 GLU 31 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 1l2zA8 GLU 31 HB2 0.03 0.00 0.10 -0.04 2.09 2.17 1l2zA8 GLU 31 HB3 0.22 -0.12 0.16 -0.04 1.99 2.21 1l2zA8 GLU 31 HG2 0.21 -0.08 -0.04 -0.04 2.34 2.39 1l2zA8 GLU 31 HG3 0.05 -0.00 -0.20 -0.04 2.34 2.15 1l2zA8 GLY 32 H 0.04 0.25 -0.21 -0.55 8.43 7.97 1l2zA8 GLY 32 HA2 -0.03 0.09 0.19 -0.51 4.01 3.76 1l2zA8 GLY 32 HA3 -0.10 0.02 0.47 -0.51 4.01 3.89 1l2zA8 TYR 33 H 0.06 0.01 0.12 -0.55 8.29 7.93 1l2zA8 TYR 33 HA -0.11 -0.03 0.35 -0.75 4.56 4.01 1l2zA8 TYR 33 HB2 -0.94 0.24 0.08 -0.04 3.06 2.39 1l2zA8 TYR 33 HB3 -0.75 -0.12 0.07 -0.04 2.98 2.14 1l2zA8 TYR 33 HD2 -0.01 0.01 0.09 -0.04 7.15 7.20 1l2zA8 TYR 33 HE2 0.06 0.00 -0.01 -0.04 6.85 6.86 1l2zA8 PHE 34 H 0.43 0.03 0.14 -0.55 8.34 8.39 1l2zA8 PHE 34 HA 0.43 -0.03 0.34 -0.75 4.62 4.61 1l2zA8 PHE 34 HB2 0.13 0.29 0.23 -0.04 3.15 3.76 1l2zA8 PHE 34 HB3 0.15 -0.20 0.02 -0.04 3.06 2.99 1l2zA8 PHE 34 HD2 0.21 0.03 -0.09 -0.04 7.28 7.39 1l2zA8 PHE 34 HE2 -0.36 0.02 -0.14 -0.04 7.38 6.86 1l2zA8 PHE 34 HZ -0.79 -0.02 -0.11 -0.04 7.32 6.36 1l2zA8 PRO 35 HA 0.09 0.21 0.33 -0.51 4.44 4.56 1l2zA8 PRO 35 HB2 0.07 0.02 -0.03 -0.04 2.28 2.30 1l2zA8 PRO 35 HB3 0.04 0.08 0.10 -0.04 2.02 2.20 1l2zA8 PRO 35 HG2 0.10 -0.01 0.06 -0.04 2.03 2.14 1l2zA8 PRO 35 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 1l2zA8 PRO 35 HD2 0.30 -0.04 0.24 -0.04 3.68 4.14 1l2zA8 PRO 35 HD3 0.10 0.18 0.09 -0.04 3.65 3.99 1l2zA8 ASP 36 H 0.23 -0.09 -0.48 -0.55 8.40 7.52 1l2zA8 ASP 36 HA 0.12 0.23 0.91 -0.75 4.63 5.13 1l2zA8 ASP 36 HB2 0.10 -0.02 -0.03 -0.04 2.71 2.72 1l2zA8 ASP 36 HB3 0.17 0.00 0.02 -0.04 2.70 2.86 1l2zA8 GLY 37 H 0.29 -0.10 -0.20 -0.55 8.43 7.87 1l2zA8 GLY 37 HA2 0.22 0.06 0.40 -0.51 4.01 4.19 1l2zA8 GLY 37 HA3 0.17 0.16 0.83 -0.51 4.01 4.66 1l2zA8 VAL 38 H 0.05 0.02 0.28 -0.55 8.24 8.04 1l2zA8 VAL 38 HA 0.10 0.40 0.93 -0.75 4.13 4.80 1l2zA8 VAL 38 HB -0.22 -0.03 -0.18 -0.04 2.12 1.65 1l2zA8 VAL 38 HG13 -0.82 -0.01 -0.24 -0.04 0.97 -0.13 1l2zA8 VAL 38 HG23 -0.76 -0.00 -0.08 -0.04 0.95 0.07 1l2zA8 TYR 39 H 0.23 0.97 0.24 -0.55 8.29 9.18 1l2zA8 TYR 39 HA 0.23 0.04 0.42 -0.75 4.56 4.50 1l2zA8 TYR 39 HB2 0.03 0.27 0.23 -0.04 3.06 3.55 1l2zA8 TYR 39 HB3 0.23 -0.02 0.15 -0.04 2.98 3.31 1l2zA8 TYR 39 HD2 -0.65 -0.02 -0.12 -0.04 7.15 6.32 1l2zA8 TYR 39 HE2 -0.21 0.01 -0.08 -0.04 6.85 6.53 1l2zA8 CYS 40 H 0.22 0.38 0.41 -0.55 8.50 8.96 1l2zA8 CYS 40 HA 0.28 0.39 0.69 -0.75 4.58 5.18 1l2zA8 CYS 40 HB2 0.21 0.09 0.07 -0.04 2.97 3.30 1l2zA8 CYS 40 HB3 0.41 -0.05 -0.06 -0.04 2.97 3.23 1l2zA8 ARG 41 H 0.34 0.42 0.14 -0.55 8.46 8.81 1l2zA8 ARG 41 HA -0.03 0.03 0.32 -0.75 4.34 3.91 1l2zA8 ARG 41 HB2 -0.70 -0.00 -0.51 -0.04 1.90 0.65 1l2zA8 ARG 41 HB3 -0.49 0.06 -0.24 -0.04 1.80 1.09 1l2zA8 ARG 41 HG2 -0.45 0.04 0.10 -0.04 1.67 1.32 1l2zA8 ARG 41 HG3 -2.20 -0.04 -0.06 -0.04 1.67 -0.67 1l2zA8 ARG 41 HD2 -0.57 -0.01 -0.30 -0.04 3.22 2.30 1l2zA8 ARG 41 HD3 -0.71 -0.06 -0.10 -0.04 3.22 2.31 1l2zA8 LYS 42 H -0.45 0.16 0.01 -0.55 8.42 7.59 1l2zA8 LYS 42 HA -0.86 0.11 0.61 -0.75 4.32 3.42 1l2zA8 LYS 42 HB2 -0.61 -0.01 0.05 -0.04 1.87 1.26 1l2zA8 LYS 42 HB3 -0.55 0.14 -0.12 -0.04 1.79 1.22 1l2zA8 LYS 42 HG2 -1.72 0.14 0.06 -0.04 1.46 -0.09 1l2zA8 LYS 42 HG3 -2.64 -0.08 -0.01 -0.04 1.46 -1.31 1l2zA8 LYS 42 HD2 -0.49 0.10 0.01 -0.04 1.69 1.27 1l2zA8 LYS 42 HD3 -0.61 -0.03 0.01 -0.04 1.68 1.01 1l2zA8 LYS 42 HE2 -0.48 -0.03 -0.03 -0.04 2.99 2.41 1l2zA8 LYS 42 HE3 -0.42 -0.02 -0.02 -0.04 2.99 2.49 1l2zA8 LEU 43 H -0.29 0.17 0.06 -0.55 8.37 7.77 1l2zA8 LEU 43 HA -0.14 0.02 0.21 -0.75 4.35 3.69 1l2zA8 LEU 43 HB2 -0.13 -0.02 0.01 -0.04 1.64 1.45 1l2zA8 LEU 43 HB3 -0.10 0.00 -0.03 -0.04 1.64 1.47 1l2zA8 LEU 43 HG -0.13 0.01 -0.16 -0.04 1.64 1.33 1l2zA8 LEU 43 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 1l2zA8 LEU 43 HD23 -0.04 0.05 -0.15 -0.04 0.89 0.70 1l2zA8 ASP 44 H -0.21 0.06 -0.27 -0.55 8.40 7.43 1l2zA8 ASP 44 HA -0.12 0.12 0.82 -0.75 4.63 4.69 1l2zA8 ASP 44 HB2 -0.10 -0.05 -0.09 -0.04 2.71 2.42 1l2zA8 ASP 44 HB3 -0.12 -0.01 0.03 -0.04 2.70 2.56 1l2zA8 PRO 45 HA -0.09 0.02 0.38 -0.51 4.44 4.24 1l2zA8 PRO 45 HB2 -0.07 0.16 -0.05 -0.04 2.28 2.29 1l2zA8 PRO 45 HB3 -0.07 -0.04 0.08 -0.04 2.02 1.94 1l2zA8 PRO 45 HG2 -0.10 0.05 -0.04 -0.04 2.03 1.90 1l2zA8 PRO 45 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.94 1l2zA8 PRO 45 HD2 -0.16 0.05 0.18 -0.04 3.68 3.72 1l2zA8 PRO 45 HD3 -0.11 0.05 0.21 -0.04 3.65 3.75 1l2zA8 PRO 46 HA -0.10 0.12 0.51 -0.51 4.44 4.47 1l2zA8 PRO 46 HB2 -0.03 -0.03 -0.00 -0.04 2.28 2.17 1l2zA8 PRO 46 HB3 -0.06 0.09 0.14 -0.04 2.02 2.15 1l2zA8 PRO 46 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 1l2zA8 PRO 46 HG3 -0.05 -0.01 0.10 -0.04 2.03 2.04 1l2zA8 PRO 46 HD2 -0.06 0.06 0.22 -0.04 3.68 3.86 1l2zA8 PRO 46 HD3 -0.07 0.07 0.25 -0.04 3.65 3.87 1l2zA8 GLY 47 H -0.06 0.10 0.06 -0.55 8.43 7.98 1l2zA8 GLY 47 HA2 0.07 -0.05 0.39 -0.51 4.01 3.91 1l2zA8 GLY 47 HA3 0.01 0.11 0.58 -0.51 4.01 4.20 1l2zA8 GLY 48 H -0.02 0.14 0.13 -0.55 8.43 8.14 1l2zA8 GLY 48 HA2 -0.03 0.15 0.51 -0.51 4.01 4.13 1l2zA8 GLY 48 HA3 -0.10 0.08 0.21 -0.51 4.01 3.70 1l2zA8 GLN 49 H -0.06 0.17 0.06 -0.55 8.47 8.09 1l2zA8 GLN 49 HA -0.09 0.05 0.46 -0.75 4.36 4.03 1l2zA8 GLN 49 HB2 -0.07 -0.03 0.19 -0.04 2.15 2.20 1l2zA8 GLN 49 HB3 -0.28 0.09 0.18 -0.04 2.02 1.97 1l2zA8 GLN 49 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.32 1l2zA8 GLN 49 HG3 -0.04 -0.00 0.05 -0.04 2.39 2.36 1l2zA8 GLN 49 HE21 -0.29 0.05 0.02 -0.04 6.97 6.71 1l2zA8 GLN 49 HE22 -0.12 -0.03 -0.00 -0.04 7.69 7.50 1l2zA8 PHE 50 H 0.08 0.45 0.39 -0.55 8.34 8.71 1l2zA8 PHE 50 HA -0.15 0.07 0.27 -0.75 4.62 4.06 1l2zA8 PHE 50 HB2 -0.26 -0.02 0.12 -0.04 3.15 2.95 1l2zA8 PHE 50 HB3 -0.85 -0.05 -0.09 -0.04 3.06 2.03 1l2zA8 PHE 50 HD2 -0.19 -0.00 -0.04 -0.04 7.28 7.00 1l2zA8 PHE 50 HE2 0.08 0.07 -0.10 -0.04 7.38 7.39 1l2zA8 PHE 50 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.18 1l2zA8 TYR 51 H 0.01 0.51 0.18 -0.55 8.29 8.44 1l2zA8 TYR 51 HA -0.05 0.04 0.62 -0.75 4.56 4.41 1l2zA8 TYR 51 HB2 0.03 -0.02 -0.15 -0.04 3.06 2.89 1l2zA8 TYR 51 HB3 0.00 0.00 -0.17 -0.04 2.98 2.78 1l2zA8 TYR 51 HD2 0.02 -0.12 0.03 -0.04 7.15 7.04 1l2zA8 TYR 51 HE2 0.02 -0.07 0.02 -0.04 6.85 6.77 1l2zA8 ASN 52 H 0.20 0.16 0.11 -0.55 8.53 8.46 1l2zA8 ASN 52 HA 0.17 0.25 0.52 -0.75 4.76 4.96 1l2zA8 ASN 52 HB2 0.16 0.06 0.12 -0.04 2.88 3.18 1l2zA8 ASN 52 HB3 0.11 -0.05 0.07 -0.04 2.79 2.88 1l2zA8 ASN 52 HD21 0.12 -0.00 0.02 -0.04 7.03 7.13 1l2zA8 ASN 52 HD22 0.14 0.36 0.16 -0.04 7.74 8.37 1l2zA8 SER 53 H 0.13 0.74 0.52 -0.55 8.46 9.31 1l2zA8 SER 53 HA 0.13 0.08 0.44 -0.75 4.49 4.39 1l2zA8 SER 53 HB2 0.07 0.02 0.19 -0.04 3.95 4.19 1l2zA8 SER 53 HB3 0.16 -0.03 0.13 -0.04 3.93 4.15 1l2zA8 LYS 54 H 0.11 -0.01 -0.28 -0.55 8.42 7.68 1l2zA8 LYS 54 HA 0.08 0.19 0.51 -0.75 4.32 4.34 1l2zA8 LYS 54 HB2 0.11 -0.10 0.05 -0.04 1.87 1.90 1l2zA8 LYS 54 HB3 0.06 0.03 -0.03 -0.04 1.79 1.82 1l2zA8 LYS 54 HG2 0.08 0.03 0.07 -0.04 1.46 1.61 1l2zA8 LYS 54 HG3 0.14 0.04 -0.02 -0.04 1.46 1.59 1l2zA8 LYS 54 HD2 0.08 -0.04 -0.04 -0.04 1.69 1.64 1l2zA8 LYS 54 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 1l2zA8 LYS 54 HE2 0.10 0.06 -0.08 -0.04 2.99 3.03 1l2zA8 LYS 54 HE3 0.14 -0.06 -0.30 -0.04 2.99 2.74 1l2zA8 ARG 55 H -0.00 0.55 -0.50 -0.55 8.46 7.95 1l2zA8 ARG 55 HA -0.08 0.18 0.82 -0.75 4.34 4.51 1l2zA8 ARG 55 HB2 0.03 -0.13 0.06 -0.04 1.90 1.81 1l2zA8 ARG 55 HB3 -0.14 -0.01 0.01 -0.04 1.80 1.61 1l2zA8 ARG 55 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 1l2zA8 ARG 55 HG3 0.00 -0.05 0.04 -0.04 1.67 1.62 1l2zA8 ARG 55 HD2 -0.21 -0.03 0.08 -0.04 3.22 3.02 1l2zA8 ARG 55 HD3 -0.14 0.06 0.18 -0.04 3.22 3.28 1l2zA8 ILE 56 H -0.19 0.24 -0.23 -0.55 8.25 7.52 1l2zA8 ILE 56 HA -0.33 0.16 0.80 -0.75 4.18 4.05 1l2zA8 ILE 56 HB -0.79 0.04 0.02 -0.04 1.89 1.12 1l2zA8 ILE 56 HG12 -0.10 0.04 -0.21 -0.04 1.49 1.17 1l2zA8 ILE 56 HG13 -0.08 0.17 -0.33 -0.04 1.21 0.94 1l2zA8 ILE 56 HG23 -0.93 -0.03 -0.18 -0.04 0.93 -0.25 1l2zA8 ILE 56 HD13 0.15 0.03 -0.20 -0.04 0.88 0.81 1l2zA8 ASP 57 H -0.43 0.20 0.00 -0.55 8.40 7.62 1l2zA8 ASP 57 HA -0.34 0.24 0.93 -0.75 4.63 4.70 1l2zA8 ASP 57 HB2 -0.23 0.11 -0.07 -0.04 2.71 2.47 1l2zA8 ASP 57 HB3 -0.31 0.01 0.18 -0.04 2.70 2.53 1l2zA8 PHE 58 H -0.69 0.35 -0.08 -0.55 8.34 7.37 1l2zA8 PHE 58 HA -0.11 0.11 0.31 -0.75 4.62 4.18 1l2zA8 PHE 58 HB2 -0.13 0.03 -0.01 -0.04 3.15 3.00 1l2zA8 PHE 58 HB3 -0.17 -0.02 0.05 -0.04 3.06 2.88 1l2zA8 PHE 58 HD2 -0.74 0.01 -0.03 -0.04 7.28 6.48 1l2zA8 PHE 58 HE2 -0.44 0.06 -0.06 -0.04 7.38 6.90 1l2zA8 PHE 58 HZ -0.10 -0.03 -0.01 -0.04 7.32 7.14 1l2zA8 ASP 59 H -0.05 0.09 -0.40 -0.55 8.40 7.50 1l2zA8 ASP 59 HA 0.01 0.05 0.34 -0.75 4.63 4.28 1l2zA8 ASP 59 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.68 1l2zA8 ASP 59 HB3 -0.08 0.05 -0.08 -0.04 2.70 2.55 1l2zA8 LEU 60 H -0.28 0.40 -0.61 -0.55 8.37 7.33 1l2zA8 LEU 60 HA -0.12 0.17 0.68 -0.75 4.35 4.32 1l2zA8 LEU 60 HB2 -0.58 0.05 0.12 -0.04 1.64 1.18 1l2zA8 LEU 60 HB3 -0.21 -0.02 0.15 -0.04 1.64 1.51 1l2zA8 LEU 60 HG -0.26 -0.00 0.01 -0.04 1.64 1.34 1l2zA8 LEU 60 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.72 1l2zA8 LEU 60 HD23 -0.11 -0.02 -0.20 -0.04 0.89 0.52 1l2zA8 TYR 61 H 0.02 0.23 -0.57 -0.55 8.29 7.42 1l2zA8 TYR 61 HA 0.09 0.15 0.81 -0.75 4.56 4.85 1l2zA8 TYR 61 HB2 0.16 0.04 0.12 -0.04 3.06 3.34 1l2zA8 TYR 61 HB3 0.25 -0.07 0.01 -0.04 2.98 3.13 1l2zA8 TYR 61 HD2 0.05 -0.03 0.05 -0.04 7.15 7.18 1l2zA8 TYR 61 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.70 1l2zA8 THR 62 H 0.19 0.34 0.09 -0.55 8.28 8.35 1l2zA8 THR 62 HA 0.12 0.22 0.64 -0.75 4.39 4.61 1l2zA8 THR 62 HB 0.14 -0.05 -0.01 -0.04 4.32 4.35 1l2zA8 THR 62 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22