============================================================================= 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 -4.966 5.281 -1.129 -99.200 -91.000 TRP6 4 1.020 -6.416 3.771 -2.216 -99.200 -91.000 TYR 6 0.840 2.858 -1.779 2.891 -99.200 -91.000 TRP 8 1.040 4.937 -6.811 3.163 -99.200 -91.000 TRP6 8 1.020 5.285 -6.705 0.832 -99.200 -91.000 TYR 17 0.840 4.455 -2.073 8.451 -99.200 -91.000 PHE 20 1.000 4.247 4.531 4.519 -99.200 -91.000 TRP 28 1.040 7.853 2.942 -1.290 -99.200 -91.000 TRP6 28 1.020 6.840 4.048 0.532 -99.200 -91.000 TYR 33 0.840 10.874 -0.371 -2.637 -99.200 -91.000 PHE 34 1.000 4.543 -2.417 -2.164 -99.200 -91.000 TYR 39 0.840 -5.975 -8.372 1.298 -99.200 -91.000 PHE 50 1.000 -7.062 -4.721 3.645 -99.200 -91.000 TYR 51 0.840 -10.292 -3.781 -5.495 -99.200 -91.000 PHE 58 1.000 -2.129 3.183 -5.563 -99.200 -91.000 TYR 61 0.840 -8.596 6.019 -5.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zA12 ASP 1 HA 0.05 -0.00 0.21 -0.75 4.63 4.14 1l2zA12 ASP 1 HB2 0.05 0.01 0.07 -0.04 2.71 2.81 1l2zA12 ASP 1 HB3 0.08 -0.11 0.13 -0.04 2.70 2.76 1l2zA12 VAL 2 H 0.13 0.12 0.08 -0.55 8.24 8.02 1l2zA12 VAL 2 HA 0.04 0.09 0.54 -0.75 4.13 4.04 1l2zA12 VAL 2 HB 0.37 -0.14 0.13 -0.04 2.12 2.44 1l2zA12 VAL 2 HG13 -0.02 0.04 -0.07 -0.04 0.97 0.88 1l2zA12 VAL 2 HG23 0.16 0.02 0.02 -0.04 0.95 1.11 1l2zA12 MET 3 H -0.01 0.17 0.35 -0.55 8.47 8.43 1l2zA12 MET 3 HA 0.24 0.12 0.74 -0.75 4.52 4.86 1l2zA12 MET 3 HB2 -0.03 -0.17 0.17 -0.04 2.15 2.08 1l2zA12 MET 3 HB3 0.06 0.38 0.20 -0.04 2.03 2.63 1l2zA12 MET 3 HG2 0.07 -0.02 -0.04 -0.04 2.63 2.61 1l2zA12 MET 3 HG3 0.01 0.01 0.19 -0.04 2.56 2.74 1l2zA12 MET 3 HE3 0.05 0.03 -0.04 -0.04 2.10 2.10 1l2zA12 TRP 4 H 0.38 0.62 0.17 -0.55 7.97 8.59 1l2zA12 TRP 4 HA 0.01 0.03 0.88 -0.75 4.62 4.78 1l2zA12 TRP 4 HB2 0.22 0.02 -0.09 -0.04 3.23 3.35 1l2zA12 TRP 4 HB3 0.14 -0.10 0.04 -0.04 3.23 3.27 1l2zA12 TRP 4 HD1 0.06 0.11 -0.45 -0.04 7.22 6.90 1l2zA12 TRP 4 HE1 -0.20 -0.05 -0.14 -0.04 10.20 9.77 1l2zA12 TRP 4 HE3 -0.04 -0.03 -0.28 -0.04 7.59 7.20 1l2zA12 TRP 4 HZ2 -2.17 -0.00 -0.08 -0.04 7.44 5.15 1l2zA12 TRP 4 HZ3 -0.19 0.06 -0.18 -0.04 7.13 6.78 1l2zA12 TRP 4 HH2 -0.57 0.02 -0.07 -0.04 7.19 6.53 1l2zA12 GLU 5 H 0.46 0.17 0.21 -0.55 8.60 8.89 1l2zA12 GLU 5 HA 0.20 -0.09 0.56 -0.75 4.29 4.21 1l2zA12 GLU 5 HB2 0.07 0.06 -0.01 -0.04 2.09 2.16 1l2zA12 GLU 5 HB3 0.05 0.00 -0.35 -0.04 1.99 1.66 1l2zA12 GLU 5 HG2 0.01 0.06 -0.26 -0.04 2.34 2.10 1l2zA12 GLU 5 HG3 0.25 -0.27 0.02 -0.04 2.34 2.29 1l2zA12 TYR 6 H 0.00 1.39 0.44 -0.55 8.29 9.57 1l2zA12 TYR 6 HA 0.11 0.37 0.51 -0.75 4.56 4.80 1l2zA12 TYR 6 HB2 -0.23 -0.07 -0.20 -0.04 3.06 2.53 1l2zA12 TYR 6 HB3 0.08 0.00 -0.42 -0.04 2.98 2.60 1l2zA12 TYR 6 HD2 -0.31 -0.01 -0.43 -0.04 7.15 6.36 1l2zA12 TYR 6 HE2 -0.60 -0.02 -0.12 -0.04 6.85 6.07 1l2zA12 LYS 7 H 0.06 0.28 0.08 -0.55 8.42 8.28 1l2zA12 LYS 7 HA -0.21 0.08 0.86 -0.75 4.32 4.30 1l2zA12 LYS 7 HB2 -0.09 0.10 -0.08 -0.04 1.87 1.77 1l2zA12 LYS 7 HB3 -0.20 -0.05 0.03 -0.04 1.79 1.53 1l2zA12 LYS 7 HG2 -0.11 -0.14 -0.30 -0.04 1.46 0.88 1l2zA12 LYS 7 HG3 -0.09 0.16 0.00 -0.04 1.46 1.49 1l2zA12 LYS 7 HD2 -0.26 -0.16 -0.02 -0.04 1.69 1.21 1l2zA12 LYS 7 HD3 -0.11 -0.03 0.16 -0.04 1.68 1.66 1l2zA12 LYS 7 HE2 -0.03 0.11 -0.04 -0.04 2.99 2.99 1l2zA12 LYS 7 HE3 -0.05 0.05 0.01 -0.04 2.99 2.96 1l2zA12 TRP 8 H 0.06 0.14 0.08 -0.55 7.97 7.70 1l2zA12 TRP 8 HA 0.01 0.10 0.44 -0.75 4.62 4.42 1l2zA12 TRP 8 HB2 0.03 -0.09 0.19 -0.04 3.23 3.32 1l2zA12 TRP 8 HB3 0.01 0.06 0.00 -0.04 3.23 3.26 1l2zA12 TRP 8 HD1 0.17 -0.03 0.03 -0.04 7.22 7.34 1l2zA12 TRP 8 HE1 0.12 0.01 -0.03 -0.04 10.20 10.26 1l2zA12 TRP 8 HE3 -0.02 0.06 0.04 -0.04 7.59 7.63 1l2zA12 TRP 8 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.40 1l2zA12 TRP 8 HZ3 0.02 -0.03 -0.07 -0.04 7.13 7.01 1l2zA12 TRP 8 HH2 0.27 0.19 -0.01 -0.04 7.19 7.59 1l2zA12 GLU 9 H 0.14 0.05 0.05 -0.55 8.60 8.29 1l2zA12 GLU 9 HA -0.04 0.24 0.91 -0.75 4.29 4.65 1l2zA12 GLU 9 HB2 -0.00 -0.09 0.12 -0.04 2.09 2.07 1l2zA12 GLU 9 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 1l2zA12 GLU 9 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 1l2zA12 GLU 9 HG3 0.08 0.06 -0.25 -0.04 2.34 2.18 1l2zA12 ASN 10 H -0.26 0.21 0.06 -0.55 8.53 7.99 1l2zA12 ASN 10 HA -0.51 0.18 0.51 -0.75 4.76 4.18 1l2zA12 ASN 10 HB2 -0.35 -0.01 0.20 -0.04 2.88 2.68 1l2zA12 ASN 10 HB3 -0.70 0.03 0.12 -0.04 2.79 2.20 1l2zA12 ASN 10 HD21 -0.29 0.00 0.03 -0.04 7.03 6.73 1l2zA12 ASN 10 HD22 -0.30 0.03 -0.02 -0.04 7.74 7.41 1l2zA12 THR 11 H -0.12 0.52 -0.26 -0.55 8.28 7.87 1l2zA12 THR 11 HA -0.05 0.27 0.89 -0.75 4.39 4.74 1l2zA12 THR 11 HB -0.03 0.03 0.14 -0.04 4.32 4.42 1l2zA12 THR 11 HG23 -0.05 0.02 -0.21 -0.04 1.22 0.93 1l2zA12 GLY 12 H -0.02 0.15 0.15 -0.55 8.43 8.16 1l2zA12 GLY 12 HA2 -0.00 0.25 0.68 -0.51 4.01 4.42 1l2zA12 GLY 12 HA3 -0.01 0.03 0.34 -0.51 4.01 3.87 1l2zA12 ASP 13 H -0.02 -0.18 -0.19 -0.55 8.40 7.46 1l2zA12 ASP 13 HA -0.02 0.27 0.89 -0.75 4.63 5.02 1l2zA12 ASP 13 HB2 -0.01 -0.10 0.04 -0.04 2.71 2.60 1l2zA12 ASP 13 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1l2zA12 ALA 14 H -0.03 -0.21 -0.06 -0.55 8.40 7.56 1l2zA12 ALA 14 HA 0.00 -0.07 0.39 -0.75 4.34 3.90 1l2zA12 ALA 14 HB3 -0.03 -0.03 0.17 -0.04 1.41 1.48 1l2zA12 GLU 15 H 0.00 -0.06 0.21 -0.55 8.60 8.20 1l2zA12 GLU 15 HA -0.19 0.17 0.39 -0.75 4.29 3.90 1l2zA12 GLU 15 HB2 -0.05 -0.09 0.15 -0.04 2.09 2.07 1l2zA12 GLU 15 HB3 -1.04 -0.07 0.14 -0.04 1.99 0.97 1l2zA12 GLU 15 HG2 -0.01 0.03 0.10 -0.04 2.34 2.43 1l2zA12 GLU 15 HG3 0.19 -0.01 0.07 -0.04 2.34 2.55 1l2zA12 LEU 16 H -0.68 0.11 0.06 -0.55 8.37 7.32 1l2zA12 LEU 16 HA -0.28 0.19 0.77 -0.75 4.35 4.28 1l2zA12 LEU 16 HB2 -0.15 0.06 -0.18 -0.04 1.64 1.34 1l2zA12 LEU 16 HB3 -0.19 -0.04 0.20 -0.04 1.64 1.57 1l2zA12 LEU 16 HG -0.04 -0.02 -0.04 -0.04 1.64 1.50 1l2zA12 LEU 16 HD13 -0.06 -0.00 -0.17 -0.04 0.93 0.67 1l2zA12 LEU 16 HD23 0.06 0.02 -0.04 -0.04 0.89 0.88 1l2zA12 TYR 17 H -0.58 0.34 0.16 -0.55 8.29 7.66 1l2zA12 TYR 17 HA -0.24 0.21 0.93 -0.75 4.56 4.71 1l2zA12 TYR 17 HB2 -1.39 0.07 0.05 -0.04 3.06 1.75 1l2zA12 TYR 17 HB3 -0.08 -0.11 0.18 -0.04 2.98 2.94 1l2zA12 TYR 17 HD2 -0.20 0.04 -0.00 -0.04 7.15 6.94 1l2zA12 TYR 17 HE2 0.06 0.01 0.00 -0.04 6.85 6.88 1l2zA12 GLY 18 H 0.15 0.09 0.15 -0.55 8.43 8.26 1l2zA12 GLY 18 HA2 0.90 -0.02 0.23 -0.51 4.01 4.61 1l2zA12 GLY 18 HA3 0.36 0.02 0.76 -0.51 4.01 4.64 1l2zA12 PRO 19 HA -0.01 0.21 0.42 -0.51 4.44 4.56 1l2zA12 PRO 19 HB2 -0.30 -0.07 -0.01 -0.04 2.28 1.86 1l2zA12 PRO 19 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 1l2zA12 PRO 19 HG2 -0.19 0.01 0.08 -0.04 2.03 1.88 1l2zA12 PRO 19 HG3 -0.11 0.10 0.04 -0.04 2.03 2.02 1l2zA12 PRO 19 HD2 -0.34 -0.17 0.14 -0.04 3.68 3.27 1l2zA12 PRO 19 HD3 -0.11 0.23 -0.48 -0.04 3.65 3.25 1l2zA12 PHE 20 H -0.73 -0.18 -0.81 -0.55 8.34 6.07 1l2zA12 PHE 20 HA 0.16 -0.01 0.29 -0.75 4.62 4.31 1l2zA12 PHE 20 HB2 0.35 0.05 -0.15 -0.04 3.15 3.36 1l2zA12 PHE 20 HB3 0.23 -0.07 0.09 -0.04 3.06 3.27 1l2zA12 PHE 20 HD2 0.38 0.06 -0.04 -0.04 7.28 7.64 1l2zA12 PHE 20 HE2 0.24 -0.01 0.02 -0.04 7.38 7.59 1l2zA12 PHE 20 HZ 0.02 0.03 0.02 -0.04 7.32 7.35 1l2zA12 THR 21 H 0.25 0.03 0.16 -0.55 8.28 8.18 1l2zA12 THR 21 HA 0.21 0.27 0.44 -0.75 4.39 4.55 1l2zA12 THR 21 HB 0.10 0.00 0.06 -0.04 4.32 4.44 1l2zA12 THR 21 HG23 0.09 0.07 0.03 -0.04 1.22 1.37 1l2zA12 SER 22 H 0.29 0.74 0.27 -0.55 8.46 9.21 1l2zA12 SER 22 HA 0.16 0.04 0.33 -0.75 4.49 4.27 1l2zA12 SER 22 HB2 0.18 -0.07 0.02 -0.04 3.95 4.04 1l2zA12 SER 22 HB3 0.39 0.13 0.09 -0.04 3.93 4.50 1l2zA12 ALA 23 H 0.07 0.11 -0.50 -0.55 8.40 7.54 1l2zA12 ALA 23 HA -0.06 0.11 0.42 -0.75 4.34 4.06 1l2zA12 ALA 23 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1l2zA12 GLN 24 H -0.06 0.26 -0.14 -0.55 8.47 7.97 1l2zA12 GLN 24 HA -0.60 0.07 0.47 -0.75 4.36 3.55 1l2zA12 GLN 24 HB2 -0.15 -0.06 0.13 -0.04 2.15 2.03 1l2zA12 GLN 24 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.91 1l2zA12 GLN 24 HG2 -0.46 -0.01 0.02 -0.04 2.40 1.92 1l2zA12 GLN 24 HG3 -2.51 -0.02 0.04 -0.04 2.39 -0.14 1l2zA12 GLN 24 HE21 -1.61 -0.03 0.05 -0.04 6.97 5.34 1l2zA12 GLN 24 HE22 -0.54 0.03 0.01 -0.04 7.69 7.16 1l2zA12 MET 25 H -0.03 0.47 -0.36 -0.55 8.47 8.00 1l2zA12 MET 25 HA 0.25 0.02 0.41 -0.75 4.52 4.45 1l2zA12 MET 25 HB2 0.07 0.07 0.05 -0.04 2.15 2.30 1l2zA12 MET 25 HB3 0.07 -0.02 -0.11 -0.04 2.03 1.93 1l2zA12 MET 25 HG2 0.44 0.08 -0.29 -0.04 2.63 2.82 1l2zA12 MET 25 HG3 0.46 0.02 -0.19 -0.04 2.56 2.82 1l2zA12 MET 25 HE3 0.31 -0.01 -0.12 -0.04 2.10 2.24 1l2zA12 GLN 26 H -0.40 0.74 -0.04 -0.55 8.47 8.22 1l2zA12 GLN 26 HA -1.13 0.02 0.35 -0.75 4.36 2.85 1l2zA12 GLN 26 HB2 -0.46 -0.02 0.14 -0.04 2.15 1.77 1l2zA12 GLN 26 HB3 -0.27 0.10 0.19 -0.04 2.02 1.99 1l2zA12 GLN 26 HG2 -0.12 0.02 -0.02 -0.04 2.40 2.25 1l2zA12 GLN 26 HG3 -0.23 0.00 -0.29 -0.04 2.39 1.83 1l2zA12 GLN 26 HE21 -0.39 -0.07 0.19 -0.04 6.97 6.66 1l2zA12 GLN 26 HE22 -0.15 0.05 0.00 -0.04 7.69 7.55 1l2zA12 THR 27 H -0.37 0.38 -0.41 -0.55 8.28 7.33 1l2zA12 THR 27 HA -0.24 0.07 0.41 -0.75 4.39 3.87 1l2zA12 THR 27 HB -0.70 0.05 0.15 -0.04 4.32 3.77 1l2zA12 THR 27 HG23 -0.30 -0.01 -0.02 -0.04 1.22 0.85 1l2zA12 TRP 28 H -0.44 0.48 -0.06 -0.55 7.97 7.41 1l2zA12 TRP 28 HA -0.27 0.01 0.39 -0.75 4.62 4.00 1l2zA12 TRP 28 HB2 -0.32 0.11 0.16 -0.04 3.23 3.14 1l2zA12 TRP 28 HB3 -0.71 -0.05 -0.04 -0.04 3.23 2.39 1l2zA12 TRP 28 HD1 -0.86 -0.02 0.01 -0.04 7.22 6.31 1l2zA12 TRP 28 HE1 -0.46 0.00 -0.00 -0.04 10.20 9.69 1l2zA12 TRP 28 HE3 -0.19 -0.01 -0.14 -0.04 7.59 7.21 1l2zA12 TRP 28 HZ2 -0.34 0.00 -0.00 -0.04 7.44 7.06 1l2zA12 TRP 28 HZ3 -1.23 -0.08 -0.12 -0.04 7.13 5.66 1l2zA12 TRP 28 HH2 -0.95 -0.03 -0.02 -0.04 7.19 6.15 1l2zA12 VAL 29 H -0.23 0.74 -0.20 -0.55 8.24 8.01 1l2zA12 VAL 29 HA -0.44 -0.07 0.38 -0.75 4.13 3.24 1l2zA12 VAL 29 HB -0.41 0.06 0.04 -0.04 2.12 1.77 1l2zA12 VAL 29 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.90 1l2zA12 VAL 29 HG23 0.14 -0.06 -0.04 -0.04 0.95 0.95 1l2zA12 SER 30 H -0.23 0.43 -0.33 -0.55 8.46 7.78 1l2zA12 SER 30 HA -0.09 0.08 0.62 -0.75 4.49 4.34 1l2zA12 SER 30 HB2 -0.16 0.00 0.13 -0.04 3.95 3.88 1l2zA12 SER 30 HB3 -0.14 -0.02 0.18 -0.04 3.93 3.91 1l2zA12 GLU 31 H -0.10 1.12 0.17 -0.55 8.60 9.24 1l2zA12 GLU 31 HA -0.04 0.00 0.37 -0.75 4.29 3.87 1l2zA12 GLU 31 HB2 0.01 0.12 0.08 -0.04 2.09 2.26 1l2zA12 GLU 31 HB3 0.20 -0.11 0.03 -0.04 1.99 2.07 1l2zA12 GLU 31 HG2 -0.00 0.01 0.09 -0.04 2.34 2.39 1l2zA12 GLU 31 HG3 0.09 -0.05 -0.01 -0.04 2.34 2.33 1l2zA12 GLY 32 H -0.10 0.21 -0.67 -0.55 8.43 7.32 1l2zA12 GLY 32 HA2 -0.04 0.09 0.11 -0.51 4.01 3.66 1l2zA12 GLY 32 HA3 -0.05 0.20 0.78 -0.51 4.01 4.43 1l2zA12 TYR 33 H -0.04 0.30 0.00 -0.55 8.29 8.00 1l2zA12 TYR 33 HA -0.01 0.05 0.31 -0.75 4.56 4.15 1l2zA12 TYR 33 HB2 -0.52 0.19 0.14 -0.04 3.06 2.82 1l2zA12 TYR 33 HB3 -0.24 -0.06 -0.08 -0.04 2.98 2.57 1l2zA12 TYR 33 HD2 0.06 0.01 0.03 -0.04 7.15 7.20 1l2zA12 TYR 33 HE2 0.07 -0.01 -0.02 -0.04 6.85 6.85 1l2zA12 PHE 34 H -0.17 0.14 -0.60 -0.55 8.34 7.15 1l2zA12 PHE 34 HA 0.40 0.23 0.88 -0.75 4.62 5.37 1l2zA12 PHE 34 HB2 0.07 0.02 0.14 -0.04 3.15 3.33 1l2zA12 PHE 34 HB3 0.14 -0.01 -0.09 -0.04 3.06 3.06 1l2zA12 PHE 34 HD2 0.13 0.14 -0.43 -0.04 7.28 7.07 1l2zA12 PHE 34 HE2 -0.28 0.03 -0.16 -0.04 7.38 6.93 1l2zA12 PHE 34 HZ -0.58 -0.01 -0.14 -0.04 7.32 6.55 1l2zA12 PRO 35 HA 0.09 0.12 0.38 -0.51 4.44 4.52 1l2zA12 PRO 35 HB2 0.07 -0.02 -0.03 -0.04 2.28 2.27 1l2zA12 PRO 35 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1l2zA12 PRO 35 HG2 0.05 -0.02 0.04 -0.04 2.03 2.06 1l2zA12 PRO 35 HG3 0.04 0.18 0.05 -0.04 2.03 2.26 1l2zA12 PRO 35 HD2 0.22 0.01 0.14 -0.04 3.68 4.01 1l2zA12 PRO 35 HD3 0.21 0.37 -0.47 -0.04 3.65 3.72 1l2zA12 ASP 36 H 0.26 0.03 -0.42 -0.55 8.40 7.73 1l2zA12 ASP 36 HA 0.12 0.21 0.89 -0.75 4.63 5.10 1l2zA12 ASP 36 HB2 0.10 -0.02 -0.03 -0.04 2.71 2.72 1l2zA12 ASP 36 HB3 0.20 0.02 0.02 -0.04 2.70 2.90 1l2zA12 GLY 37 H 0.30 0.11 -0.31 -0.55 8.43 7.98 1l2zA12 GLY 37 HA2 0.25 0.04 0.35 -0.51 4.01 4.14 1l2zA12 GLY 37 HA3 0.18 0.07 0.52 -0.51 4.01 4.27 1l2zA12 VAL 38 H 0.11 0.04 0.25 -0.55 8.24 8.09 1l2zA12 VAL 38 HA 0.03 0.37 0.84 -0.75 4.13 4.61 1l2zA12 VAL 38 HB -0.27 -0.04 -0.19 -0.04 2.12 1.57 1l2zA12 VAL 38 HG13 -1.28 0.01 -0.31 -0.04 0.97 -0.65 1l2zA12 VAL 38 HG23 -0.54 -0.01 -0.13 -0.04 0.95 0.23 1l2zA12 TYR 39 H 0.09 0.76 0.20 -0.55 8.29 8.78 1l2zA12 TYR 39 HA 0.03 0.04 0.41 -0.75 4.56 4.29 1l2zA12 TYR 39 HB2 -0.31 0.22 0.14 -0.04 3.06 3.06 1l2zA12 TYR 39 HB3 -0.94 0.00 0.09 -0.04 2.98 2.09 1l2zA12 TYR 39 HD2 -1.02 -0.00 -0.13 -0.04 7.15 5.95 1l2zA12 TYR 39 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 1l2zA12 CYS 40 H 0.25 0.43 0.49 -0.55 8.50 9.12 1l2zA12 CYS 40 HA 0.40 0.43 0.87 -0.75 4.58 5.53 1l2zA12 CYS 40 HB2 0.26 0.05 0.13 -0.04 2.97 3.38 1l2zA12 CYS 40 HB3 0.37 -0.04 -0.04 -0.04 2.97 3.21 1l2zA12 ARG 41 H 0.43 0.42 0.25 -0.55 8.46 9.01 1l2zA12 ARG 41 HA 0.07 0.08 0.54 -0.75 4.34 4.29 1l2zA12 ARG 41 HB2 -0.56 0.02 -0.13 -0.04 1.90 1.19 1l2zA12 ARG 41 HB3 -0.22 -0.03 -0.23 -0.04 1.80 1.28 1l2zA12 ARG 41 HG2 -0.37 -0.02 -0.28 -0.04 1.67 0.96 1l2zA12 ARG 41 HG3 -0.31 0.15 -0.18 -0.04 1.67 1.29 1l2zA12 ARG 41 HD2 -0.99 -0.11 -0.20 -0.04 3.22 1.87 1l2zA12 ARG 41 HD3 -0.39 -0.07 -0.15 -0.04 3.22 2.58 1l2zA12 LYS 42 H -0.49 0.15 0.07 -0.55 8.42 7.59 1l2zA12 LYS 42 HA -0.93 0.07 0.61 -0.75 4.32 3.32 1l2zA12 LYS 42 HB2 -0.80 -0.02 0.05 -0.04 1.87 1.06 1l2zA12 LYS 42 HB3 -0.71 0.11 -0.22 -0.04 1.79 0.93 1l2zA12 LYS 42 HG2 -2.57 0.12 -0.01 -0.04 1.46 -1.04 1l2zA12 LYS 42 HG3 -3.98 -0.10 -0.05 -0.04 1.46 -2.70 1l2zA12 LYS 42 HD2 -0.66 0.09 -0.06 -0.04 1.69 1.02 1l2zA12 LYS 42 HD3 -0.83 -0.04 -0.03 -0.04 1.68 0.74 1l2zA12 LYS 42 HE2 -0.92 -0.03 -0.03 -0.04 2.99 1.97 1l2zA12 LYS 42 HE3 -1.05 -0.04 -0.03 -0.04 2.99 1.82 1l2zA12 LEU 43 H -0.35 0.41 0.06 -0.55 8.37 7.95 1l2zA12 LEU 43 HA -0.15 0.07 0.35 -0.75 4.35 3.86 1l2zA12 LEU 43 HB2 -0.12 -0.09 0.09 -0.04 1.64 1.48 1l2zA12 LEU 43 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.45 1l2zA12 LEU 43 HG -0.09 0.05 -0.56 -0.04 1.64 1.00 1l2zA12 LEU 43 HD13 -0.02 0.03 0.04 -0.04 0.93 0.94 1l2zA12 LEU 43 HD23 -0.03 0.02 -0.41 -0.04 0.89 0.42 1l2zA12 ASP 44 H -0.19 0.14 0.04 -0.55 8.40 7.84 1l2zA12 ASP 44 HA -0.13 0.12 0.79 -0.75 4.63 4.65 1l2zA12 ASP 44 HB2 -0.09 -0.03 -0.05 -0.04 2.71 2.50 1l2zA12 ASP 44 HB3 -0.09 -0.01 0.07 -0.04 2.70 2.64 1l2zA12 PRO 45 HA -0.10 0.05 0.38 -0.51 4.44 4.27 1l2zA12 PRO 45 HB2 -0.08 0.12 -0.07 -0.04 2.28 2.21 1l2zA12 PRO 45 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.97 1l2zA12 PRO 45 HG2 -0.11 0.02 0.01 -0.04 2.03 1.91 1l2zA12 PRO 45 HG3 -0.07 0.00 0.06 -0.04 2.03 1.98 1l2zA12 PRO 45 HD2 -0.16 0.07 0.22 -0.04 3.68 3.77 1l2zA12 PRO 45 HD3 -0.10 0.06 0.20 -0.04 3.65 3.78 1l2zA12 PRO 46 HA -0.15 0.21 0.51 -0.51 4.44 4.49 1l2zA12 PRO 46 HB2 -0.09 0.00 -0.00 -0.04 2.28 2.15 1l2zA12 PRO 46 HB3 -0.10 0.11 0.15 -0.04 2.02 2.13 1l2zA12 PRO 46 HG2 -0.07 -0.00 0.13 -0.04 2.03 2.05 1l2zA12 PRO 46 HG3 -0.07 -0.01 0.10 -0.04 2.03 2.02 1l2zA12 PRO 46 HD2 -0.07 0.04 0.23 -0.04 3.68 3.83 1l2zA12 PRO 46 HD3 -0.09 0.08 0.25 -0.04 3.65 3.85 1l2zA12 GLY 47 H -0.16 0.17 0.03 -0.55 8.43 7.92 1l2zA12 GLY 47 HA2 -0.08 0.15 0.73 -0.51 4.01 4.29 1l2zA12 GLY 47 HA3 -0.11 -0.01 0.31 -0.51 4.01 3.69 1l2zA12 GLY 48 H -0.13 0.27 0.09 -0.55 8.43 8.12 1l2zA12 GLY 48 HA2 -0.18 0.07 0.30 -0.51 4.01 3.69 1l2zA12 GLY 48 HA3 -0.09 0.02 0.42 -0.51 4.01 3.84 1l2zA12 GLN 49 H -0.06 0.11 0.10 -0.55 8.47 8.08 1l2zA12 GLN 49 HA -0.05 -0.03 0.39 -0.75 4.36 3.92 1l2zA12 GLN 49 HB2 -0.12 0.07 0.16 -0.04 2.15 2.22 1l2zA12 GLN 49 HB3 -0.06 -0.05 0.05 -0.04 2.02 1.92 1l2zA12 GLN 49 HG2 -0.07 -0.19 -0.59 -0.04 2.40 1.51 1l2zA12 GLN 49 HG3 -0.07 0.23 0.11 -0.04 2.39 2.62 1l2zA12 GLN 49 HE21 0.02 0.06 0.05 -0.04 6.97 7.06 1l2zA12 GLN 49 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 1l2zA12 PHE 50 H 0.03 -0.05 -0.07 -0.55 8.34 7.70 1l2zA12 PHE 50 HA -0.13 0.12 0.21 -0.75 4.62 4.06 1l2zA12 PHE 50 HB2 -0.30 -0.06 0.02 -0.04 3.15 2.77 1l2zA12 PHE 50 HB3 -1.27 -0.03 -0.13 -0.04 3.06 1.59 1l2zA12 PHE 50 HD2 -0.02 0.01 -0.23 -0.04 7.28 7.00 1l2zA12 PHE 50 HE2 0.10 0.09 -0.25 -0.04 7.38 7.27 1l2zA12 PHE 50 HZ 0.06 0.01 -0.16 -0.04 7.32 7.20 1l2zA12 TYR 51 H 0.25 0.40 0.14 -0.55 8.29 8.53 1l2zA12 TYR 51 HA -0.02 0.05 0.72 -0.75 4.56 4.56 1l2zA12 TYR 51 HB2 0.07 0.06 -0.11 -0.04 3.06 3.04 1l2zA12 TYR 51 HB3 0.11 -0.07 -0.08 -0.04 2.98 2.90 1l2zA12 TYR 51 HD2 0.05 -0.07 0.02 -0.04 7.15 7.11 1l2zA12 TYR 51 HE2 0.05 -0.04 0.03 -0.04 6.85 6.84 1l2zA12 ASN 52 H 0.28 0.17 0.09 -0.55 8.53 8.53 1l2zA12 ASN 52 HA 0.21 0.16 0.52 -0.75 4.76 4.90 1l2zA12 ASN 52 HB2 0.21 0.06 0.10 -0.04 2.88 3.21 1l2zA12 ASN 52 HB3 0.20 -0.02 0.08 -0.04 2.79 3.00 1l2zA12 ASN 52 HD21 0.15 0.02 -0.04 -0.04 7.03 7.12 1l2zA12 ASN 52 HD22 0.15 0.23 0.01 -0.04 7.74 8.09 1l2zA12 SER 53 H 0.19 0.88 0.54 -0.55 8.46 9.52 1l2zA12 SER 53 HA 0.21 0.09 0.42 -0.75 4.49 4.45 1l2zA12 SER 53 HB2 0.29 0.05 0.11 -0.04 3.95 4.36 1l2zA12 SER 53 HB3 0.20 0.07 0.22 -0.04 3.93 4.38 1l2zA12 LYS 54 H 0.16 -0.00 -0.39 -0.55 8.42 7.64 1l2zA12 LYS 54 HA 0.11 0.17 0.49 -0.75 4.32 4.34 1l2zA12 LYS 54 HB2 0.14 -0.08 0.02 -0.04 1.87 1.91 1l2zA12 LYS 54 HB3 0.11 0.02 -0.08 -0.04 1.79 1.81 1l2zA12 LYS 54 HG2 0.08 0.00 0.06 -0.04 1.46 1.56 1l2zA12 LYS 54 HG3 0.10 0.04 0.04 -0.04 1.46 1.60 1l2zA12 LYS 54 HD2 0.11 0.00 -0.13 -0.04 1.69 1.64 1l2zA12 LYS 54 HD3 0.08 0.01 -0.03 -0.04 1.68 1.69 1l2zA12 LYS 54 HE2 0.14 -0.06 -0.11 -0.04 2.99 2.92 1l2zA12 LYS 54 HE3 0.13 -0.08 -0.50 -0.04 2.99 2.51 1l2zA12 ARG 55 H 0.11 0.63 -0.41 -0.55 8.46 8.24 1l2zA12 ARG 55 HA 0.04 0.19 0.86 -0.75 4.34 4.68 1l2zA12 ARG 55 HB2 0.20 -0.09 0.05 -0.04 1.90 2.02 1l2zA12 ARG 55 HB3 0.14 -0.02 0.10 -0.04 1.80 1.97 1l2zA12 ARG 55 HG2 0.17 -0.02 0.05 -0.04 1.67 1.83 1l2zA12 ARG 55 HG3 0.10 0.10 0.02 -0.04 1.67 1.85 1l2zA12 ARG 55 HD2 0.19 -0.06 -0.01 -0.04 3.22 3.30 1l2zA12 ARG 55 HD3 0.13 -0.00 -0.02 -0.04 3.22 3.29 1l2zA12 ILE 56 H 0.02 0.24 -0.19 -0.55 8.25 7.77 1l2zA12 ILE 56 HA -0.28 0.16 0.82 -0.75 4.18 4.12 1l2zA12 ILE 56 HB -0.13 0.02 0.00 -0.04 1.89 1.74 1l2zA12 ILE 56 HG12 -0.29 0.03 -0.20 -0.04 1.49 0.99 1l2zA12 ILE 56 HG13 -0.00 0.18 -0.43 -0.04 1.21 0.91 1l2zA12 ILE 56 HG23 -0.71 -0.03 -0.19 -0.04 0.93 -0.04 1l2zA12 ILE 56 HD13 0.18 0.07 -0.18 -0.04 0.88 0.91 1l2zA12 ASP 57 H -0.15 0.20 0.10 -0.55 8.40 8.00 1l2zA12 ASP 57 HA 0.02 0.24 0.94 -0.75 4.63 5.07 1l2zA12 ASP 57 HB2 -0.08 0.13 -0.05 -0.04 2.71 2.67 1l2zA12 ASP 57 HB3 -0.15 -0.04 0.15 -0.04 2.70 2.62 1l2zA12 PHE 58 H 0.29 0.31 0.04 -0.55 8.34 8.43 1l2zA12 PHE 58 HA 0.09 0.17 0.66 -0.75 4.62 4.79 1l2zA12 PHE 58 HB2 -0.10 0.05 0.10 -0.04 3.15 3.16 1l2zA12 PHE 58 HB3 -0.12 -0.00 0.16 -0.04 3.06 3.06 1l2zA12 PHE 58 HD2 -0.31 0.02 -0.03 -0.04 7.28 6.92 1l2zA12 PHE 58 HE2 -0.41 0.09 -0.09 -0.04 7.38 6.92 1l2zA12 PHE 58 HZ -0.22 -0.01 -0.11 -0.04 7.32 6.94 1l2zA12 ASP 59 H -0.03 0.08 -0.61 -0.55 8.40 7.29 1l2zA12 ASP 59 HA 0.03 0.24 0.91 -0.75 4.63 5.05 1l2zA12 ASP 59 HB2 -0.04 0.03 -0.03 -0.04 2.71 2.62 1l2zA12 ASP 59 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 1l2zA12 LEU 60 H -0.25 0.10 -0.06 -0.55 8.37 7.60 1l2zA12 LEU 60 HA -0.14 0.22 0.70 -0.75 4.35 4.38 1l2zA12 LEU 60 HB2 -0.57 0.06 0.13 -0.04 1.64 1.22 1l2zA12 LEU 60 HB3 -0.21 0.05 0.15 -0.04 1.64 1.58 1l2zA12 LEU 60 HG -0.22 -0.13 0.02 -0.04 1.64 1.27 1l2zA12 LEU 60 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 1l2zA12 LEU 60 HD23 -0.09 0.03 -0.16 -0.04 0.89 0.63 1l2zA12 TYR 61 H 0.01 -0.04 -0.75 -0.55 8.29 6.95 1l2zA12 TYR 61 HA 0.09 0.26 0.84 -0.75 4.56 4.99 1l2zA12 TYR 61 HB2 0.13 -0.08 -0.05 -0.04 3.06 3.02 1l2zA12 TYR 61 HB3 0.27 0.02 -0.03 -0.04 2.98 3.20 1l2zA12 TYR 61 HD2 -0.02 -0.04 0.06 -0.04 7.15 7.11 1l2zA12 TYR 61 HE2 -0.05 -0.01 0.01 -0.04 6.85 6.75 1l2zA12 THR 62 H 0.18 0.06 -0.17 -0.55 8.28 7.80 1l2zA12 THR 62 HA 0.13 0.12 0.33 -0.75 4.39 4.22 1l2zA12 THR 62 HB 0.07 0.01 0.07 -0.04 4.32 4.43 1l2zA12 THR 62 HG23 0.14 0.04 -0.02 -0.04 1.22 1.34