============================================================================= 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 -5.078 4.959 -1.372 -99.200 -91.000 TRP6 4 1.020 -6.836 3.627 -2.205 -99.200 -91.000 TYR 6 0.840 2.721 -1.556 2.481 -99.200 -91.000 TRP 8 1.040 4.805 -6.368 3.525 -99.200 -91.000 TRP6 8 1.020 5.523 -5.847 1.339 -99.200 -91.000 TYR 17 0.840 4.731 -1.768 7.988 -99.200 -91.000 PHE 20 1.000 4.114 4.663 3.975 -99.200 -91.000 TRP 28 1.040 7.849 2.905 -1.322 -99.200 -91.000 TRP6 28 1.020 6.812 4.170 0.377 -99.200 -91.000 TYR 33 0.840 11.014 -0.814 -2.488 -99.200 -91.000 PHE 34 1.000 4.388 -2.325 -2.245 -99.200 -91.000 TYR 39 0.840 -5.894 -8.427 1.277 -99.200 -91.000 PHE 50 1.000 -6.563 -4.485 3.967 -99.200 -91.000 TYR 51 0.840 -11.260 -3.491 -4.069 -99.200 -91.000 PHE 58 1.000 -2.147 2.898 -5.691 -99.200 -91.000 TYR 61 0.840 -9.082 5.651 -6.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zA14 ASP 1 HA 0.09 -0.05 0.20 -0.75 4.63 4.11 1l2zA14 ASP 1 HB2 0.06 0.02 0.02 -0.04 2.71 2.77 1l2zA14 ASP 1 HB3 0.05 0.02 0.01 -0.04 2.70 2.74 1l2zA14 VAL 2 H 0.15 0.20 0.06 -0.55 8.24 8.11 1l2zA14 VAL 2 HA 0.01 0.02 0.47 -0.75 4.13 3.88 1l2zA14 VAL 2 HB 0.42 -0.10 0.05 -0.04 2.12 2.45 1l2zA14 VAL 2 HG13 -0.35 0.06 -0.03 -0.04 0.97 0.62 1l2zA14 VAL 2 HG23 0.10 0.03 0.05 -0.04 0.95 1.09 1l2zA14 MET 3 H -0.05 0.07 0.27 -0.55 8.47 8.22 1l2zA14 MET 3 HA 0.26 0.15 0.69 -0.75 4.52 4.87 1l2zA14 MET 3 HB2 -0.06 -0.21 0.08 -0.04 2.15 1.92 1l2zA14 MET 3 HB3 0.07 0.36 0.11 -0.04 2.03 2.53 1l2zA14 MET 3 HG2 0.01 -0.07 0.18 -0.04 2.63 2.71 1l2zA14 MET 3 HG3 0.00 -0.06 0.08 -0.04 2.56 2.54 1l2zA14 MET 3 HE3 0.05 -0.07 -0.02 -0.04 2.10 2.01 1l2zA14 TRP 4 H 0.38 0.67 0.07 -0.55 7.97 8.54 1l2zA14 TRP 4 HA 0.03 0.08 0.62 -0.75 4.62 4.60 1l2zA14 TRP 4 HB2 0.29 -0.05 -0.07 -0.04 3.23 3.35 1l2zA14 TRP 4 HB3 0.17 -0.05 -0.17 -0.04 3.23 3.13 1l2zA14 TRP 4 HD1 0.10 0.07 -0.45 -0.04 7.22 6.89 1l2zA14 TRP 4 HE1 -0.11 -0.07 -0.16 -0.04 10.20 9.83 1l2zA14 TRP 4 HE3 -0.05 -0.03 -0.27 -0.04 7.59 7.19 1l2zA14 TRP 4 HZ2 -1.42 -0.00 -0.06 -0.04 7.44 5.92 1l2zA14 TRP 4 HZ3 -0.22 0.06 -0.13 -0.04 7.13 6.81 1l2zA14 TRP 4 HH2 -0.82 0.03 -0.05 -0.04 7.19 6.31 1l2zA14 GLU 5 H 0.09 0.55 0.14 -0.55 8.60 8.84 1l2zA14 GLU 5 HA 0.14 0.01 0.68 -0.75 4.29 4.36 1l2zA14 GLU 5 HB2 0.08 0.05 -0.08 -0.04 2.09 2.10 1l2zA14 GLU 5 HB3 0.00 -0.09 -0.07 -0.04 1.99 1.79 1l2zA14 GLU 5 HG2 -0.08 0.04 -0.24 -0.04 2.34 2.02 1l2zA14 GLU 5 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.30 1l2zA14 TYR 6 H -0.01 0.78 0.26 -0.55 8.29 8.77 1l2zA14 TYR 6 HA 0.13 0.46 0.73 -0.75 4.56 5.12 1l2zA14 TYR 6 HB2 -0.25 -0.09 -0.26 -0.04 3.06 2.42 1l2zA14 TYR 6 HB3 0.08 0.04 -0.26 -0.04 2.98 2.80 1l2zA14 TYR 6 HD2 -0.39 0.03 -0.34 -0.04 7.15 6.41 1l2zA14 TYR 6 HE2 -0.90 -0.03 -0.08 -0.04 6.85 5.80 1l2zA14 LYS 7 H -0.01 0.30 0.08 -0.55 8.42 8.23 1l2zA14 LYS 7 HA -0.35 0.25 1.05 -0.75 4.32 4.52 1l2zA14 LYS 7 HB2 -0.20 0.08 -0.06 -0.04 1.87 1.65 1l2zA14 LYS 7 HB3 -0.38 -0.04 0.03 -0.04 1.79 1.36 1l2zA14 LYS 7 HG2 -0.17 -0.19 -0.29 -0.04 1.46 0.77 1l2zA14 LYS 7 HG3 -0.16 0.16 0.13 -0.04 1.46 1.55 1l2zA14 LYS 7 HD2 -0.31 -0.11 -0.18 -0.04 1.69 1.05 1l2zA14 LYS 7 HD3 -0.15 0.02 -0.00 -0.04 1.68 1.51 1l2zA14 LYS 7 HE2 -0.11 0.07 -0.23 -0.04 2.99 2.68 1l2zA14 LYS 7 HE3 -0.10 -0.05 -0.11 -0.04 2.99 2.69 1l2zA14 TRP 8 H -0.13 0.19 0.18 -0.55 7.97 7.67 1l2zA14 TRP 8 HA 0.00 0.09 0.45 -0.75 4.62 4.40 1l2zA14 TRP 8 HB2 -0.01 -0.10 0.21 -0.04 3.23 3.28 1l2zA14 TRP 8 HB3 0.01 0.07 0.05 -0.04 3.23 3.31 1l2zA14 TRP 8 HD1 0.09 -0.05 0.11 -0.04 7.22 7.32 1l2zA14 TRP 8 HE1 0.32 -0.00 -0.01 -0.04 10.20 10.47 1l2zA14 TRP 8 HE3 0.01 0.06 0.00 -0.04 7.59 7.62 1l2zA14 TRP 8 HZ2 0.14 -0.01 -0.05 -0.04 7.44 7.47 1l2zA14 TRP 8 HZ3 0.15 0.01 -0.06 -0.04 7.13 7.19 1l2zA14 TRP 8 HH2 0.42 0.05 -0.16 -0.04 7.19 7.46 1l2zA14 GLU 9 H 0.09 0.06 0.05 -0.55 8.60 8.26 1l2zA14 GLU 9 HA -0.11 0.26 0.86 -0.75 4.29 4.54 1l2zA14 GLU 9 HB2 0.02 -0.09 0.06 -0.04 2.09 2.04 1l2zA14 GLU 9 HB3 -0.05 0.00 -0.07 -0.04 1.99 1.83 1l2zA14 GLU 9 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1l2zA14 GLU 9 HG3 0.06 0.07 -0.32 -0.04 2.34 2.12 1l2zA14 ASN 10 H -0.31 0.21 0.03 -0.55 8.53 7.91 1l2zA14 ASN 10 HA -0.28 0.17 0.51 -0.75 4.76 4.40 1l2zA14 ASN 10 HB2 -0.76 -0.02 0.10 -0.04 2.88 2.16 1l2zA14 ASN 10 HB3 -0.24 0.00 0.21 -0.04 2.79 2.72 1l2zA14 ASN 10 HD21 -0.05 -0.03 0.04 -0.04 7.03 6.94 1l2zA14 ASN 10 HD22 0.08 0.02 -0.02 -0.04 7.74 7.77 1l2zA14 THR 11 H -0.10 0.42 -0.40 -0.55 8.28 7.64 1l2zA14 THR 11 HA -0.06 0.18 0.47 -0.75 4.39 4.23 1l2zA14 THR 11 HB -0.03 0.01 0.15 -0.04 4.32 4.40 1l2zA14 THR 11 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 1l2zA14 GLY 12 H -0.03 0.11 0.12 -0.55 8.43 8.08 1l2zA14 GLY 12 HA2 -0.02 0.17 0.41 -0.51 4.01 4.06 1l2zA14 GLY 12 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 1l2zA14 ASP 13 H -0.03 -0.19 -0.51 -0.55 8.40 7.11 1l2zA14 ASP 13 HA -0.03 0.22 0.67 -0.75 4.63 4.74 1l2zA14 ASP 13 HB2 -0.02 -0.17 0.06 -0.04 2.71 2.54 1l2zA14 ASP 13 HB3 -0.03 0.08 0.03 -0.04 2.70 2.73 1l2zA14 ALA 14 H -0.03 -0.06 0.07 -0.55 8.40 7.83 1l2zA14 ALA 14 HA -0.02 -0.03 0.37 -0.75 4.34 3.91 1l2zA14 ALA 14 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 1l2zA14 GLU 15 H -0.01 -0.00 0.25 -0.55 8.60 8.28 1l2zA14 GLU 15 HA -0.27 0.19 0.82 -0.75 4.29 4.27 1l2zA14 GLU 15 HB2 -0.11 -0.06 0.14 -0.04 2.09 2.02 1l2zA14 GLU 15 HB3 -0.62 0.05 0.07 -0.04 1.99 1.45 1l2zA14 GLU 15 HG2 0.18 -0.10 0.13 -0.04 2.34 2.51 1l2zA14 GLU 15 HG3 0.32 0.04 0.04 -0.04 2.34 2.71 1l2zA14 LEU 16 H -0.50 0.17 0.11 -0.55 8.37 7.60 1l2zA14 LEU 16 HA -0.31 0.24 0.95 -0.75 4.35 4.47 1l2zA14 LEU 16 HB2 -0.15 0.08 0.00 -0.04 1.64 1.53 1l2zA14 LEU 16 HB3 -0.16 -0.04 0.23 -0.04 1.64 1.63 1l2zA14 LEU 16 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 1l2zA14 LEU 16 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.70 1l2zA14 LEU 16 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 1l2zA14 TYR 17 H -0.65 0.46 0.10 -0.55 8.29 7.66 1l2zA14 TYR 17 HA -0.24 0.20 0.92 -0.75 4.56 4.69 1l2zA14 TYR 17 HB2 -1.22 0.08 0.07 -0.04 3.06 1.95 1l2zA14 TYR 17 HB3 -0.08 -0.13 0.20 -0.04 2.98 2.92 1l2zA14 TYR 17 HD2 -0.17 0.05 -0.03 -0.04 7.15 6.96 1l2zA14 TYR 17 HE2 0.13 0.02 -0.02 -0.04 6.85 6.94 1l2zA14 GLY 18 H 0.05 0.08 0.18 -0.55 8.43 8.19 1l2zA14 GLY 18 HA2 0.87 -0.03 0.40 -0.51 4.01 4.74 1l2zA14 GLY 18 HA3 0.32 0.15 1.14 -0.51 4.01 5.12 1l2zA14 PRO 19 HA -0.06 0.03 0.24 -0.51 4.44 4.14 1l2zA14 PRO 19 HB2 -0.32 -0.02 -0.03 -0.04 2.28 1.87 1l2zA14 PRO 19 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 1l2zA14 PRO 19 HG2 -0.20 0.04 0.06 -0.04 2.03 1.89 1l2zA14 PRO 19 HG3 -0.12 0.11 0.01 -0.04 2.03 1.99 1l2zA14 PRO 19 HD2 -0.48 -0.13 0.18 -0.04 3.68 3.21 1l2zA14 PRO 19 HD3 -0.14 0.22 -0.43 -0.04 3.65 3.26 1l2zA14 PHE 20 H -0.90 -0.13 -0.78 -0.55 8.34 5.97 1l2zA14 PHE 20 HA 0.18 0.01 0.30 -0.75 4.62 4.36 1l2zA14 PHE 20 HB2 0.38 0.06 -0.11 -0.04 3.15 3.45 1l2zA14 PHE 20 HB3 0.27 -0.05 0.10 -0.04 3.06 3.34 1l2zA14 PHE 20 HD2 0.41 0.10 -0.01 -0.04 7.28 7.74 1l2zA14 PHE 20 HE2 0.25 0.02 0.05 -0.04 7.38 7.65 1l2zA14 PHE 20 HZ -0.09 0.04 0.04 -0.04 7.32 7.26 1l2zA14 THR 21 H 0.29 0.02 0.17 -0.55 8.28 8.21 1l2zA14 THR 21 HA 0.25 0.30 0.38 -0.75 4.39 4.56 1l2zA14 THR 21 HB 0.15 0.11 -0.00 -0.04 4.32 4.54 1l2zA14 THR 21 HG23 0.12 0.04 0.06 -0.04 1.22 1.41 1l2zA14 SER 22 H 0.36 0.73 0.06 -0.55 8.46 9.07 1l2zA14 SER 22 HA 0.40 0.03 0.29 -0.75 4.49 4.45 1l2zA14 SER 22 HB2 0.51 0.19 0.06 -0.04 3.95 4.67 1l2zA14 SER 22 HB3 0.28 -0.04 0.04 -0.04 3.93 4.17 1l2zA14 ALA 23 H 0.16 0.07 -0.59 -0.55 8.40 7.50 1l2zA14 ALA 23 HA 0.03 0.13 0.39 -0.75 4.34 4.13 1l2zA14 ALA 23 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 1l2zA14 GLN 24 H 0.02 0.12 -0.06 -0.55 8.47 8.01 1l2zA14 GLN 24 HA -0.45 0.07 0.42 -0.75 4.36 3.64 1l2zA14 GLN 24 HB2 -0.09 -0.03 0.15 -0.04 2.15 2.13 1l2zA14 GLN 24 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1l2zA14 GLN 24 HG2 -0.38 -0.01 0.01 -0.04 2.40 1.97 1l2zA14 GLN 24 HG3 -2.19 -0.01 0.00 -0.04 2.39 0.15 1l2zA14 GLN 24 HE21 -1.44 -0.02 0.03 -0.04 6.97 5.50 1l2zA14 GLN 24 HE22 -0.41 0.03 0.02 -0.04 7.69 7.29 1l2zA14 MET 25 H 0.14 0.61 -0.33 -0.55 8.47 8.35 1l2zA14 MET 25 HA 0.40 -0.01 0.37 -0.75 4.52 4.52 1l2zA14 MET 25 HB2 0.37 0.03 -0.00 -0.04 2.15 2.52 1l2zA14 MET 25 HB3 0.37 -0.02 -0.11 -0.04 2.03 2.23 1l2zA14 MET 25 HG2 0.64 -0.03 -0.19 -0.04 2.63 3.00 1l2zA14 MET 25 HG3 0.63 0.12 -0.05 -0.04 2.56 3.22 1l2zA14 MET 25 HE3 0.33 -0.03 -0.09 -0.04 2.10 2.28 1l2zA14 GLN 26 H -0.07 0.78 -0.08 -0.55 8.47 8.55 1l2zA14 GLN 26 HA -0.95 -0.01 0.35 -0.75 4.36 3.00 1l2zA14 GLN 26 HB2 -0.09 0.00 0.18 -0.04 2.15 2.21 1l2zA14 GLN 26 HB3 -0.12 0.11 0.20 -0.04 2.02 2.17 1l2zA14 GLN 26 HG2 -0.04 0.08 0.06 -0.04 2.40 2.46 1l2zA14 GLN 26 HG3 -0.15 -0.02 -0.15 -0.04 2.39 2.03 1l2zA14 GLN 26 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.77 1l2zA14 GLN 26 HE22 -0.15 0.03 -0.00 -0.04 7.69 7.52 1l2zA14 THR 27 H -0.28 0.37 -0.47 -0.55 8.28 7.36 1l2zA14 THR 27 HA -0.22 0.06 0.40 -0.75 4.39 3.88 1l2zA14 THR 27 HB -0.69 0.15 0.21 -0.04 4.32 3.95 1l2zA14 THR 27 HG23 -0.34 -0.02 -0.03 -0.04 1.22 0.79 1l2zA14 TRP 28 H -0.38 0.49 0.03 -0.55 7.97 7.56 1l2zA14 TRP 28 HA -0.16 0.00 0.43 -0.75 4.62 4.15 1l2zA14 TRP 28 HB2 -0.25 0.12 0.18 -0.04 3.23 3.24 1l2zA14 TRP 28 HB3 -0.66 -0.06 -0.01 -0.04 3.23 2.46 1l2zA14 TRP 28 HD1 -0.25 -0.02 0.03 -0.04 7.22 6.93 1l2zA14 TRP 28 HE1 -0.28 0.01 0.00 -0.04 10.20 9.89 1l2zA14 TRP 28 HE3 -0.22 0.01 -0.10 -0.04 7.59 7.24 1l2zA14 TRP 28 HZ2 -0.26 0.00 0.00 -0.04 7.44 7.14 1l2zA14 TRP 28 HZ3 -1.76 -0.08 -0.11 -0.04 7.13 5.14 1l2zA14 TRP 28 HH2 -0.82 -0.03 -0.01 -0.04 7.19 6.28 1l2zA14 VAL 29 H -0.16 0.77 -0.11 -0.55 8.24 8.19 1l2zA14 VAL 29 HA -0.33 -0.09 0.34 -0.75 4.13 3.30 1l2zA14 VAL 29 HB -0.47 0.11 0.04 -0.04 2.12 1.76 1l2zA14 VAL 29 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 1l2zA14 VAL 29 HG23 0.07 -0.01 -0.04 -0.04 0.95 0.92 1l2zA14 SER 30 H -0.21 0.34 -0.51 -0.55 8.46 7.53 1l2zA14 SER 30 HA -0.10 0.12 0.76 -0.75 4.49 4.52 1l2zA14 SER 30 HB2 -0.13 -0.06 0.07 -0.04 3.95 3.79 1l2zA14 SER 30 HB3 -0.15 0.14 0.19 -0.04 3.93 4.08 1l2zA14 GLU 31 H -0.12 0.72 0.17 -0.55 8.60 8.82 1l2zA14 GLU 31 HA -0.07 0.01 0.40 -0.75 4.29 3.88 1l2zA14 GLU 31 HB2 0.03 0.13 0.03 -0.04 2.09 2.24 1l2zA14 GLU 31 HB3 0.18 -0.14 0.09 -0.04 1.99 2.08 1l2zA14 GLU 31 HG2 0.22 -0.06 -0.01 -0.04 2.34 2.44 1l2zA14 GLU 31 HG3 -0.07 -0.00 0.01 -0.04 2.34 2.24 1l2zA14 GLY 32 H -0.13 0.26 -0.50 -0.55 8.43 7.51 1l2zA14 GLY 32 HA2 -0.06 0.08 0.11 -0.51 4.01 3.62 1l2zA14 GLY 32 HA3 -0.10 0.21 0.81 -0.51 4.01 4.42 1l2zA14 TYR 33 H -0.09 0.20 -0.04 -0.55 8.29 7.81 1l2zA14 TYR 33 HA 0.03 0.07 0.34 -0.75 4.56 4.26 1l2zA14 TYR 33 HB2 -0.53 0.06 0.07 -0.04 3.06 2.62 1l2zA14 TYR 33 HB3 0.12 -0.03 -0.05 -0.04 2.98 2.97 1l2zA14 TYR 33 HD2 0.10 0.00 0.04 -0.04 7.15 7.25 1l2zA14 TYR 33 HE2 0.12 -0.00 -0.01 -0.04 6.85 6.91 1l2zA14 PHE 34 H -0.18 0.14 -0.41 -0.55 8.34 7.35 1l2zA14 PHE 34 HA 0.37 0.21 0.81 -0.75 4.62 5.25 1l2zA14 PHE 34 HB2 0.06 0.07 0.16 -0.04 3.15 3.40 1l2zA14 PHE 34 HB3 0.12 -0.05 -0.09 -0.04 3.06 2.99 1l2zA14 PHE 34 HD2 0.19 0.10 -0.40 -0.04 7.28 7.13 1l2zA14 PHE 34 HE2 -0.21 0.03 -0.13 -0.04 7.38 7.02 1l2zA14 PHE 34 HZ -0.63 -0.01 -0.11 -0.04 7.32 6.53 1l2zA14 PRO 35 HA 0.09 0.11 0.37 -0.51 4.44 4.50 1l2zA14 PRO 35 HB2 0.07 -0.00 -0.01 -0.04 2.28 2.29 1l2zA14 PRO 35 HB3 0.05 0.08 0.10 -0.04 2.02 2.20 1l2zA14 PRO 35 HG2 0.11 -0.04 0.04 -0.04 2.03 2.10 1l2zA14 PRO 35 HG3 0.06 0.04 0.05 -0.04 2.03 2.15 1l2zA14 PRO 35 HD2 0.31 0.12 0.22 -0.04 3.68 4.28 1l2zA14 PRO 35 HD3 0.16 0.36 -0.33 -0.04 3.65 3.79 1l2zA14 ASP 36 H 0.22 0.07 -0.35 -0.55 8.40 7.80 1l2zA14 ASP 36 HA 0.11 0.21 0.88 -0.75 4.63 5.07 1l2zA14 ASP 36 HB2 0.10 -0.02 -0.03 -0.04 2.71 2.72 1l2zA14 ASP 36 HB3 0.16 0.03 0.04 -0.04 2.70 2.88 1l2zA14 GLY 37 H 0.24 0.20 -0.39 -0.55 8.43 7.93 1l2zA14 GLY 37 HA2 0.21 0.02 0.37 -0.51 4.01 4.10 1l2zA14 GLY 37 HA3 0.15 0.07 0.48 -0.51 4.01 4.20 1l2zA14 VAL 38 H 0.07 0.01 0.25 -0.55 8.24 8.02 1l2zA14 VAL 38 HA 0.00 0.38 0.87 -0.75 4.13 4.63 1l2zA14 VAL 38 HB -0.29 -0.03 -0.21 -0.04 2.12 1.55 1l2zA14 VAL 38 HG13 -1.08 0.03 -0.32 -0.04 0.97 -0.45 1l2zA14 VAL 38 HG23 -0.65 -0.01 -0.10 -0.04 0.95 0.15 1l2zA14 TYR 39 H 0.05 0.71 0.16 -0.55 8.29 8.67 1l2zA14 TYR 39 HA 0.04 0.06 0.40 -0.75 4.56 4.30 1l2zA14 TYR 39 HB2 -0.36 0.23 0.17 -0.04 3.06 3.06 1l2zA14 TYR 39 HB3 -1.08 0.00 0.16 -0.04 2.98 2.01 1l2zA14 TYR 39 HD2 -0.81 -0.01 -0.12 -0.04 7.15 6.17 1l2zA14 TYR 39 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 1l2zA14 CYS 40 H 0.24 0.38 0.33 -0.55 8.50 8.90 1l2zA14 CYS 40 HA 0.43 0.37 0.73 -0.75 4.58 5.35 1l2zA14 CYS 40 HB2 0.29 0.06 0.10 -0.04 2.97 3.37 1l2zA14 CYS 40 HB3 0.40 -0.03 -0.12 -0.04 2.97 3.17 1l2zA14 ARG 41 H 0.47 0.34 0.13 -0.55 8.46 8.85 1l2zA14 ARG 41 HA 0.31 0.01 0.34 -0.75 4.34 4.25 1l2zA14 ARG 41 HB2 -0.20 0.02 -0.06 -0.04 1.90 1.62 1l2zA14 ARG 41 HB3 -0.06 0.05 -0.20 -0.04 1.80 1.55 1l2zA14 ARG 41 HG2 -0.56 0.06 -0.24 -0.04 1.67 0.89 1l2zA14 ARG 41 HG3 -0.40 0.18 -0.49 -0.04 1.67 0.91 1l2zA14 ARG 41 HD2 -1.99 -0.02 -0.22 -0.04 3.22 0.94 1l2zA14 ARG 41 HD3 -1.54 -0.08 -0.10 -0.04 3.22 1.46 1l2zA14 LYS 42 H -0.60 0.13 0.06 -0.55 8.42 7.45 1l2zA14 LYS 42 HA -0.96 0.18 0.50 -0.75 4.32 3.28 1l2zA14 LYS 42 HB2 -0.52 0.09 0.03 -0.04 1.87 1.43 1l2zA14 LYS 42 HB3 -0.61 -0.02 0.07 -0.04 1.79 1.18 1l2zA14 LYS 42 HG2 -1.43 0.02 0.05 -0.04 1.46 0.07 1l2zA14 LYS 42 HG3 -2.11 -0.10 0.07 -0.04 1.46 -0.72 1l2zA14 LYS 42 HD2 -0.48 -0.00 0.03 -0.04 1.69 1.21 1l2zA14 LYS 42 HD3 -0.46 0.05 0.05 -0.04 1.68 1.28 1l2zA14 LYS 42 HE2 -0.87 -0.03 0.00 -0.04 2.99 2.04 1l2zA14 LYS 42 HE3 -0.33 0.00 0.01 -0.04 2.99 2.64 1l2zA14 LEU 43 H -0.33 0.19 0.04 -0.55 8.37 7.72 1l2zA14 LEU 43 HA -0.15 0.05 0.27 -0.75 4.35 3.77 1l2zA14 LEU 43 HB2 -0.13 -0.01 -0.02 -0.04 1.64 1.43 1l2zA14 LEU 43 HB3 -0.10 0.00 -0.02 -0.04 1.64 1.49 1l2zA14 LEU 43 HG -0.14 -0.00 -0.17 -0.04 1.64 1.29 1l2zA14 LEU 43 HD13 -0.05 0.04 -0.00 -0.04 0.93 0.87 1l2zA14 LEU 43 HD23 -0.02 0.01 -0.30 -0.04 0.89 0.54 1l2zA14 ASP 44 H -0.23 0.02 -0.29 -0.55 8.40 7.35 1l2zA14 ASP 44 HA -0.13 0.09 0.70 -0.75 4.63 4.53 1l2zA14 ASP 44 HB2 -0.12 -0.06 -0.05 -0.04 2.71 2.44 1l2zA14 ASP 44 HB3 -0.14 -0.00 0.03 -0.04 2.70 2.54 1l2zA14 PRO 45 HA -0.10 0.02 0.34 -0.51 4.44 4.19 1l2zA14 PRO 45 HB2 -0.08 0.16 -0.12 -0.04 2.28 2.19 1l2zA14 PRO 45 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.92 1l2zA14 PRO 45 HG2 -0.11 0.03 -0.13 -0.04 2.03 1.77 1l2zA14 PRO 45 HG3 -0.08 -0.01 0.01 -0.04 2.03 1.91 1l2zA14 PRO 45 HD2 -0.15 0.07 0.16 -0.04 3.68 3.72 1l2zA14 PRO 45 HD3 -0.11 0.05 0.16 -0.04 3.65 3.70 1l2zA14 PRO 46 HA -0.11 0.18 0.55 -0.51 4.44 4.54 1l2zA14 PRO 46 HB2 -0.05 -0.00 0.06 -0.04 2.28 2.25 1l2zA14 PRO 46 HB3 -0.07 0.01 0.13 -0.04 2.02 2.05 1l2zA14 PRO 46 HG2 -0.05 0.03 0.17 -0.04 2.03 2.14 1l2zA14 PRO 46 HG3 -0.05 -0.02 0.11 -0.04 2.03 2.03 1l2zA14 PRO 46 HD2 -0.07 0.06 0.18 -0.04 3.68 3.82 1l2zA14 PRO 46 HD3 -0.08 0.05 0.20 -0.04 3.65 3.79 1l2zA14 GLY 47 H -0.17 0.17 0.12 -0.55 8.43 8.00 1l2zA14 GLY 47 HA2 -0.11 -0.05 0.35 -0.51 4.01 3.70 1l2zA14 GLY 47 HA3 -0.04 0.10 0.55 -0.51 4.01 4.12 1l2zA14 GLY 48 H -0.36 0.11 0.03 -0.55 8.43 7.66 1l2zA14 GLY 48 HA2 -0.07 0.17 0.55 -0.51 4.01 4.15 1l2zA14 GLY 48 HA3 -0.14 0.06 0.21 -0.51 4.01 3.62 1l2zA14 GLN 49 H -0.07 0.16 0.04 -0.55 8.47 8.06 1l2zA14 GLN 49 HA -0.04 0.05 0.45 -0.75 4.36 4.06 1l2zA14 GLN 49 HB2 0.02 -0.03 0.19 -0.04 2.15 2.29 1l2zA14 GLN 49 HB3 -0.07 0.08 0.16 -0.04 2.02 2.15 1l2zA14 GLN 49 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1l2zA14 GLN 49 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1l2zA14 GLN 49 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1l2zA14 GLN 49 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1l2zA14 PHE 50 H 0.02 0.48 0.36 -0.55 8.34 8.65 1l2zA14 PHE 50 HA -0.08 0.04 0.17 -0.75 4.62 3.98 1l2zA14 PHE 50 HB2 -0.42 -0.02 0.08 -0.04 3.15 2.75 1l2zA14 PHE 50 HB3 -1.22 -0.07 -0.14 -0.04 3.06 1.59 1l2zA14 PHE 50 HD2 0.05 0.02 -0.32 -0.04 7.28 7.00 1l2zA14 PHE 50 HE2 0.08 0.11 -0.09 -0.04 7.38 7.44 1l2zA14 PHE 50 HZ 0.02 -0.03 -0.12 -0.04 7.32 7.15 1l2zA14 TYR 51 H 0.23 0.75 0.21 -0.55 8.29 8.92 1l2zA14 TYR 51 HA -0.04 0.06 0.79 -0.75 4.56 4.62 1l2zA14 TYR 51 HB2 0.12 0.01 0.01 -0.04 3.06 3.15 1l2zA14 TYR 51 HB3 0.08 -0.04 -0.15 -0.04 2.98 2.83 1l2zA14 TYR 51 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 1l2zA14 TYR 51 HE2 0.02 -0.05 0.02 -0.04 6.85 6.80 1l2zA14 ASN 52 H 0.08 0.16 0.09 -0.55 8.53 8.31 1l2zA14 ASN 52 HA 0.16 0.22 0.51 -0.75 4.76 4.89 1l2zA14 ASN 52 HB2 0.12 0.07 0.11 -0.04 2.88 3.14 1l2zA14 ASN 52 HB3 0.14 -0.04 0.06 -0.04 2.79 2.91 1l2zA14 ASN 52 HD21 0.12 -0.02 -0.10 -0.04 7.03 6.99 1l2zA14 ASN 52 HD22 0.12 0.17 -0.04 -0.04 7.74 7.95 1l2zA14 SER 53 H 0.17 0.61 0.48 -0.55 8.46 9.18 1l2zA14 SER 53 HA 0.30 0.10 0.41 -0.75 4.49 4.54 1l2zA14 SER 53 HB2 0.26 0.04 0.10 -0.04 3.95 4.32 1l2zA14 SER 53 HB3 0.17 0.02 0.21 -0.04 3.93 4.29 1l2zA14 LYS 54 H 0.16 0.00 -0.36 -0.55 8.42 7.66 1l2zA14 LYS 54 HA 0.12 0.19 0.54 -0.75 4.32 4.41 1l2zA14 LYS 54 HB2 0.12 -0.08 0.04 -0.04 1.87 1.91 1l2zA14 LYS 54 HB3 0.10 0.02 -0.06 -0.04 1.79 1.81 1l2zA14 LYS 54 HG2 0.07 -0.00 0.04 -0.04 1.46 1.52 1l2zA14 LYS 54 HG3 0.07 0.04 0.11 -0.04 1.46 1.64 1l2zA14 LYS 54 HD2 0.07 0.04 0.00 -0.04 1.69 1.76 1l2zA14 LYS 54 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.66 1l2zA14 LYS 54 HE2 0.09 -0.04 -0.10 -0.04 2.99 2.90 1l2zA14 LYS 54 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 1l2zA14 ARG 55 H 0.15 0.58 -0.48 -0.55 8.46 8.17 1l2zA14 ARG 55 HA 0.09 0.19 0.85 -0.75 4.34 4.72 1l2zA14 ARG 55 HB2 0.15 -0.13 -0.01 -0.04 1.90 1.87 1l2zA14 ARG 55 HB3 0.22 -0.01 0.03 -0.04 1.80 2.00 1l2zA14 ARG 55 HG2 0.15 -0.03 0.05 -0.04 1.67 1.80 1l2zA14 ARG 55 HG3 0.10 0.04 0.11 -0.04 1.67 1.87 1l2zA14 ARG 55 HD2 0.08 0.07 -0.06 -0.04 3.22 3.27 1l2zA14 ARG 55 HD3 0.10 -0.07 -0.09 -0.04 3.22 3.12 1l2zA14 ILE 56 H 0.13 0.21 -0.19 -0.55 8.25 7.86 1l2zA14 ILE 56 HA -0.06 0.16 0.83 -0.75 4.18 4.35 1l2zA14 ILE 56 HB -0.14 0.02 -0.04 -0.04 1.89 1.69 1l2zA14 ILE 56 HG12 -0.03 0.02 -0.21 -0.04 1.49 1.23 1l2zA14 ILE 56 HG13 0.13 0.20 -0.41 -0.04 1.21 1.09 1l2zA14 ILE 56 HG23 -0.83 -0.03 -0.20 -0.04 0.93 -0.17 1l2zA14 ILE 56 HD13 0.10 0.07 -0.25 -0.04 0.88 0.76 1l2zA14 ASP 57 H -0.10 0.18 0.07 -0.55 8.40 8.00 1l2zA14 ASP 57 HA -0.00 0.23 0.85 -0.75 4.63 4.95 1l2zA14 ASP 57 HB2 -0.11 0.11 0.00 -0.04 2.71 2.67 1l2zA14 ASP 57 HB3 -0.33 -0.04 0.18 -0.04 2.70 2.47 1l2zA14 PHE 58 H 0.26 0.33 0.02 -0.55 8.34 8.40 1l2zA14 PHE 58 HA -0.08 0.12 0.60 -0.75 4.62 4.50 1l2zA14 PHE 58 HB2 -0.10 0.06 0.16 -0.04 3.15 3.23 1l2zA14 PHE 58 HB3 -0.10 0.02 0.17 -0.04 3.06 3.10 1l2zA14 PHE 58 HD2 -0.18 0.08 -0.02 -0.04 7.28 7.12 1l2zA14 PHE 58 HE2 -0.18 0.12 -0.06 -0.04 7.38 7.21 1l2zA14 PHE 58 HZ -0.12 -0.04 -0.10 -0.04 7.32 7.02 1l2zA14 ASP 59 H -0.14 0.20 -0.51 -0.55 8.40 7.40 1l2zA14 ASP 59 HA 0.01 0.19 0.73 -0.75 4.63 4.80 1l2zA14 ASP 59 HB2 -0.06 -0.04 -0.10 -0.04 2.71 2.47 1l2zA14 ASP 59 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.62 1l2zA14 LEU 60 H -0.30 0.07 0.03 -0.55 8.37 7.63 1l2zA14 LEU 60 HA -0.12 0.24 0.69 -0.75 4.35 4.41 1l2zA14 LEU 60 HB2 -0.47 0.04 0.16 -0.04 1.64 1.33 1l2zA14 LEU 60 HB3 -0.17 0.05 0.16 -0.04 1.64 1.63 1l2zA14 LEU 60 HG -0.26 -0.09 0.05 -0.04 1.64 1.30 1l2zA14 LEU 60 HD13 -0.14 0.02 0.02 -0.04 0.93 0.78 1l2zA14 LEU 60 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 1l2zA14 TYR 61 H -0.02 -0.10 -0.66 -0.55 8.29 6.96 1l2zA14 TYR 61 HA 0.07 0.24 0.90 -0.75 4.56 5.02 1l2zA14 TYR 61 HB2 0.08 -0.09 -0.00 -0.04 3.06 3.01 1l2zA14 TYR 61 HB3 0.29 -0.01 -0.01 -0.04 2.98 3.21 1l2zA14 TYR 61 HD2 -0.16 0.02 0.05 -0.04 7.15 7.02 1l2zA14 TYR 61 HE2 -0.17 -0.08 0.00 -0.04 6.85 6.57 1l2zA14 THR 62 H 0.15 -0.11 -0.15 -0.55 8.28 7.62 1l2zA14 THR 62 HA 0.15 0.10 0.22 -0.75 4.39 4.10 1l2zA14 THR 62 HB 0.07 0.05 0.05 -0.04 4.32 4.45 1l2zA14 THR 62 HG23 0.12 0.01 -0.05 -0.04 1.22 1.26