============================================================================= 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 -5.109 5.097 -1.568 -99.200 -91.000 TRP6 4 1.020 -6.893 3.698 -2.215 -99.200 -91.000 TYR 6 0.840 3.029 -1.449 2.743 -99.200 -91.000 TRP 8 1.040 5.185 -6.118 3.313 -99.200 -91.000 TRP6 8 1.020 5.971 -5.582 1.155 -99.200 -91.000 TYR 17 0.840 4.466 -2.000 8.617 -99.200 -91.000 PHE 20 1.000 4.191 4.713 4.114 -99.200 -91.000 TRP 28 1.040 7.754 3.171 -1.583 -99.200 -91.000 TRP6 28 1.020 6.793 4.203 0.309 -99.200 -91.000 TYR 33 0.840 10.530 -0.321 -3.345 -99.200 -91.000 PHE 34 1.000 4.620 -2.175 -2.395 -99.200 -91.000 TYR 39 0.840 -5.486 -8.393 1.609 -99.200 -91.000 PHE 50 1.000 -6.226 -4.396 4.354 -99.200 -91.000 TYR 51 0.840 -10.800 -5.037 -4.146 -99.200 -91.000 PHE 58 1.000 -2.517 2.956 -5.548 -99.200 -91.000 TYR 61 0.840 -9.090 5.874 -5.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zA2 ASP 1 HA 0.07 -0.06 0.21 -0.75 4.63 4.10 1l2zA2 ASP 1 HB2 0.04 0.04 0.10 -0.04 2.71 2.85 1l2zA2 ASP 1 HB3 0.07 -0.17 -0.02 -0.04 2.70 2.54 1l2zA2 VAL 2 H 0.12 0.14 0.07 -0.55 8.24 8.03 1l2zA2 VAL 2 HA -0.01 0.08 0.47 -0.75 4.13 3.92 1l2zA2 VAL 2 HB 0.38 -0.11 0.15 -0.04 2.12 2.50 1l2zA2 VAL 2 HG13 -0.19 0.03 -0.05 -0.04 0.97 0.72 1l2zA2 VAL 2 HG23 0.09 0.03 0.06 -0.04 0.95 1.09 1l2zA2 MET 3 H -0.05 0.16 0.30 -0.55 8.47 8.34 1l2zA2 MET 3 HA 0.22 0.09 0.62 -0.75 4.52 4.70 1l2zA2 MET 3 HB2 -0.05 -0.13 0.06 -0.04 2.15 1.98 1l2zA2 MET 3 HB3 0.06 0.10 -0.12 -0.04 2.03 2.03 1l2zA2 MET 3 HG2 0.06 0.04 -0.10 -0.04 2.63 2.59 1l2zA2 MET 3 HG3 -0.01 -0.01 0.06 -0.04 2.56 2.56 1l2zA2 MET 3 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1l2zA2 TRP 4 H 0.39 0.48 0.16 -0.55 7.97 8.44 1l2zA2 TRP 4 HA 0.11 0.04 0.76 -0.75 4.62 4.77 1l2zA2 TRP 4 HB2 0.28 -0.09 0.04 -0.04 3.23 3.42 1l2zA2 TRP 4 HB3 0.32 0.03 -0.07 -0.04 3.23 3.48 1l2zA2 TRP 4 HD1 0.17 0.08 -0.29 -0.04 7.22 7.14 1l2zA2 TRP 4 HE1 0.05 -0.04 -0.10 -0.04 10.20 10.07 1l2zA2 TRP 4 HE3 0.14 -0.02 -0.22 -0.04 7.59 7.45 1l2zA2 TRP 4 HZ2 -1.29 0.02 -0.07 -0.04 7.44 6.06 1l2zA2 TRP 4 HZ3 0.00 0.05 -0.13 -0.04 7.13 7.01 1l2zA2 TRP 4 HH2 -0.20 0.04 -0.07 -0.04 7.19 6.91 1l2zA2 GLU 5 H 0.13 0.61 0.26 -0.55 8.60 9.05 1l2zA2 GLU 5 HA 0.19 -0.03 0.58 -0.75 4.29 4.28 1l2zA2 GLU 5 HB2 0.03 0.11 0.06 -0.04 2.09 2.25 1l2zA2 GLU 5 HB3 0.22 -0.03 -0.05 -0.04 1.99 2.09 1l2zA2 GLU 5 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 1l2zA2 GLU 5 HG3 0.01 -0.13 -0.29 -0.04 2.34 1.89 1l2zA2 TYR 6 H 0.04 0.94 0.26 -0.55 8.29 8.98 1l2zA2 TYR 6 HA 0.10 0.28 0.23 -0.75 4.56 4.42 1l2zA2 TYR 6 HB2 -0.31 -0.08 -0.16 -0.04 3.06 2.46 1l2zA2 TYR 6 HB3 0.03 0.13 -0.42 -0.04 2.98 2.68 1l2zA2 TYR 6 HD2 -0.38 0.02 -0.35 -0.04 7.15 6.40 1l2zA2 TYR 6 HE2 -0.88 -0.03 -0.07 -0.04 6.85 5.83 1l2zA2 LYS 7 H 0.01 0.23 0.04 -0.55 8.42 8.16 1l2zA2 LYS 7 HA -0.24 0.14 0.99 -0.75 4.32 4.45 1l2zA2 LYS 7 HB2 -0.19 0.06 -0.04 -0.04 1.87 1.67 1l2zA2 LYS 7 HB3 -0.31 0.02 0.13 -0.04 1.79 1.59 1l2zA2 LYS 7 HG2 -0.15 0.08 -0.28 -0.04 1.46 1.07 1l2zA2 LYS 7 HG3 -0.11 0.10 -0.04 -0.04 1.46 1.38 1l2zA2 LYS 7 HD2 -0.20 -0.31 -0.21 -0.04 1.69 0.93 1l2zA2 LYS 7 HD3 -0.18 0.09 -0.21 -0.04 1.68 1.34 1l2zA2 LYS 7 HE2 -0.73 -0.01 -0.05 -0.04 2.99 2.15 1l2zA2 LYS 7 HE3 -0.69 0.21 0.04 -0.04 2.99 2.52 1l2zA2 TRP 8 H 0.02 0.15 0.16 -0.55 7.97 7.75 1l2zA2 TRP 8 HA 0.05 0.08 0.49 -0.75 4.62 4.48 1l2zA2 TRP 8 HB2 0.04 -0.11 0.21 -0.04 3.23 3.33 1l2zA2 TRP 8 HB3 0.05 0.05 0.05 -0.04 3.23 3.33 1l2zA2 TRP 8 HD1 0.18 -0.02 0.08 -0.04 7.22 7.43 1l2zA2 TRP 8 HE1 0.23 0.01 -0.01 -0.04 10.20 10.39 1l2zA2 TRP 8 HE3 0.07 0.07 0.02 -0.04 7.59 7.71 1l2zA2 TRP 8 HZ2 0.08 0.01 -0.02 -0.04 7.44 7.47 1l2zA2 TRP 8 HZ3 0.32 -0.08 0.03 -0.04 7.13 7.36 1l2zA2 TRP 8 HH2 0.44 -0.04 0.00 -0.04 7.19 7.55 1l2zA2 GLU 9 H 0.16 -0.04 0.05 -0.55 8.60 8.22 1l2zA2 GLU 9 HA -0.00 0.21 0.56 -0.75 4.29 4.31 1l2zA2 GLU 9 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1l2zA2 GLU 9 HB3 -0.06 -0.14 0.15 -0.04 1.99 1.90 1l2zA2 GLU 9 HG2 0.04 0.07 -0.00 -0.04 2.34 2.41 1l2zA2 GLU 9 HG3 0.03 -0.00 0.05 -0.04 2.34 2.37 1l2zA2 ASN 10 H -0.15 0.11 0.07 -0.55 8.53 8.01 1l2zA2 ASN 10 HA -0.83 0.29 0.83 -0.75 4.76 4.30 1l2zA2 ASN 10 HB2 -0.36 0.03 0.18 -0.04 2.88 2.69 1l2zA2 ASN 10 HB3 -0.50 0.08 -0.04 -0.04 2.79 2.29 1l2zA2 ASN 10 HD21 -0.11 0.01 -0.04 -0.04 7.03 6.84 1l2zA2 ASN 10 HD22 -0.06 -0.00 -0.03 -0.04 7.74 7.61 1l2zA2 THR 11 H -0.18 0.04 -0.17 -0.55 8.28 7.42 1l2zA2 THR 11 HA -0.08 0.29 0.87 -0.75 4.39 4.72 1l2zA2 THR 11 HB -0.04 0.05 0.16 -0.04 4.32 4.45 1l2zA2 THR 11 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 1l2zA2 GLY 12 H -0.03 0.16 0.16 -0.55 8.43 8.17 1l2zA2 GLY 12 HA2 0.01 0.23 0.59 -0.51 4.01 4.33 1l2zA2 GLY 12 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 1l2zA2 ASP 13 H -0.03 -0.15 -0.14 -0.55 8.40 7.54 1l2zA2 ASP 13 HA -0.02 0.28 0.85 -0.75 4.63 4.99 1l2zA2 ASP 13 HB2 -0.01 -0.03 -0.02 -0.04 2.71 2.61 1l2zA2 ASP 13 HB3 -0.02 -0.05 -0.04 -0.04 2.70 2.55 1l2zA2 ALA 14 H -0.05 -0.20 -0.22 -0.55 8.40 7.39 1l2zA2 ALA 14 HA -0.02 -0.02 0.29 -0.75 4.34 3.84 1l2zA2 ALA 14 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 1l2zA2 GLU 15 H 0.01 -0.03 0.17 -0.55 8.60 8.21 1l2zA2 GLU 15 HA -0.21 0.12 0.46 -0.75 4.29 3.91 1l2zA2 GLU 15 HB2 0.08 -0.07 0.10 -0.04 2.09 2.15 1l2zA2 GLU 15 HB3 -0.47 0.05 0.06 -0.04 1.99 1.59 1l2zA2 GLU 15 HG2 0.20 0.05 0.06 -0.04 2.34 2.61 1l2zA2 GLU 15 HG3 0.03 0.03 0.11 -0.04 2.34 2.47 1l2zA2 LEU 16 H -0.41 0.15 0.14 -0.55 8.37 7.70 1l2zA2 LEU 16 HA -0.20 0.19 0.90 -0.75 4.35 4.49 1l2zA2 LEU 16 HB2 -0.12 0.04 0.10 -0.04 1.64 1.62 1l2zA2 LEU 16 HB3 -0.12 -0.03 0.17 -0.04 1.64 1.62 1l2zA2 LEU 16 HG 0.05 -0.02 -0.03 -0.04 1.64 1.60 1l2zA2 LEU 16 HD13 0.12 -0.00 -0.10 -0.04 0.93 0.91 1l2zA2 LEU 16 HD23 0.09 0.03 -0.18 -0.04 0.89 0.80 1l2zA2 TYR 17 H -0.40 0.45 0.14 -0.55 8.29 7.93 1l2zA2 TYR 17 HA -0.18 0.21 0.91 -0.75 4.56 4.74 1l2zA2 TYR 17 HB2 -1.17 0.12 0.08 -0.04 3.06 2.04 1l2zA2 TYR 17 HB3 -0.17 -0.18 0.20 -0.04 2.98 2.79 1l2zA2 TYR 17 HD2 -0.11 0.03 -0.02 -0.04 7.15 7.01 1l2zA2 TYR 17 HE2 0.09 -0.00 -0.02 -0.04 6.85 6.88 1l2zA2 GLY 18 H 0.20 0.10 0.17 -0.55 8.43 8.35 1l2zA2 GLY 18 HA2 0.95 -0.01 0.32 -0.51 4.01 4.76 1l2zA2 GLY 18 HA3 0.37 0.09 0.82 -0.51 4.01 4.78 1l2zA2 PRO 19 HA -0.08 0.13 0.38 -0.51 4.44 4.37 1l2zA2 PRO 19 HB2 -0.18 0.03 0.16 -0.04 2.28 2.25 1l2zA2 PRO 19 HB3 -0.14 0.07 0.03 -0.04 2.02 1.94 1l2zA2 PRO 19 HG2 -0.61 0.03 -0.05 -0.04 2.03 1.36 1l2zA2 PRO 19 HG3 -0.21 0.08 0.04 -0.04 2.03 1.90 1l2zA2 PRO 19 HD2 -1.22 0.03 0.14 -0.04 3.68 2.59 1l2zA2 PRO 19 HD3 -0.17 0.05 0.05 -0.04 3.65 3.54 1l2zA2 PHE 20 H 0.15 0.14 -0.99 -0.55 8.34 7.08 1l2zA2 PHE 20 HA 0.14 0.19 0.72 -0.75 4.62 4.92 1l2zA2 PHE 20 HB2 0.30 0.04 -0.13 -0.04 3.15 3.32 1l2zA2 PHE 20 HB3 0.18 -0.04 0.08 -0.04 3.06 3.24 1l2zA2 PHE 20 HD2 0.38 0.08 -0.08 -0.04 7.28 7.62 1l2zA2 PHE 20 HE2 0.31 -0.01 0.02 -0.04 7.38 7.66 1l2zA2 PHE 20 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 1l2zA2 THR 21 H 0.22 0.10 0.13 -0.55 8.28 8.19 1l2zA2 THR 21 HA 0.17 0.25 0.27 -0.75 4.39 4.32 1l2zA2 THR 21 HB 0.09 0.04 0.01 -0.04 4.32 4.42 1l2zA2 THR 21 HG23 0.08 0.05 0.05 -0.04 1.22 1.35 1l2zA2 SER 22 H 0.26 0.50 -0.00 -0.55 8.46 8.66 1l2zA2 SER 22 HA 0.22 0.06 0.36 -0.75 4.49 4.37 1l2zA2 SER 22 HB2 0.36 0.19 0.20 -0.04 3.95 4.66 1l2zA2 SER 22 HB3 0.17 -0.05 -0.05 -0.04 3.93 3.97 1l2zA2 ALA 23 H 0.05 0.06 -0.57 -0.55 8.40 7.39 1l2zA2 ALA 23 HA -0.08 0.11 0.38 -0.75 4.34 3.99 1l2zA2 ALA 23 HB3 -0.05 0.03 0.01 -0.04 1.41 1.37 1l2zA2 GLN 24 H -0.08 0.21 -0.13 -0.55 8.47 7.93 1l2zA2 GLN 24 HA -0.60 0.09 0.47 -0.75 4.36 3.56 1l2zA2 GLN 24 HB2 -0.16 -0.07 0.12 -0.04 2.15 2.01 1l2zA2 GLN 24 HB3 -0.12 0.03 -0.03 -0.04 2.02 1.87 1l2zA2 GLN 24 HG2 -0.46 -0.00 0.01 -0.04 2.40 1.92 1l2zA2 GLN 24 HG3 -2.54 -0.00 0.03 -0.04 2.39 -0.16 1l2zA2 GLN 24 HE21 -1.63 -0.02 0.04 -0.04 6.97 5.32 1l2zA2 GLN 24 HE22 -0.53 0.03 0.00 -0.04 7.69 7.16 1l2zA2 MET 25 H -0.06 0.47 -0.31 -0.55 8.47 8.03 1l2zA2 MET 25 HA 0.25 0.06 0.48 -0.75 4.52 4.55 1l2zA2 MET 25 HB2 -0.06 -0.00 0.07 -0.04 2.15 2.11 1l2zA2 MET 25 HB3 -0.18 0.01 -0.06 -0.04 2.03 1.76 1l2zA2 MET 25 HG2 0.44 -0.10 -0.17 -0.04 2.63 2.77 1l2zA2 MET 25 HG3 0.47 0.20 0.06 -0.04 2.56 3.26 1l2zA2 MET 25 HE3 0.18 -0.03 -0.06 -0.04 2.10 2.15 1l2zA2 GLN 26 H -0.40 0.87 0.04 -0.55 8.47 8.43 1l2zA2 GLN 26 HA -0.67 0.03 0.35 -0.75 4.36 3.32 1l2zA2 GLN 26 HB2 -0.42 -0.05 0.10 -0.04 2.15 1.74 1l2zA2 GLN 26 HB3 -0.22 0.08 0.13 -0.04 2.02 1.97 1l2zA2 GLN 26 HG2 -0.06 -0.02 -0.08 -0.04 2.40 2.20 1l2zA2 GLN 26 HG3 -0.11 0.03 -0.24 -0.04 2.39 2.03 1l2zA2 GLN 26 HE21 -0.10 -0.04 0.19 -0.04 6.97 6.98 1l2zA2 GLN 26 HE22 0.15 0.07 -0.01 -0.04 7.69 7.86 1l2zA2 THR 27 H -0.29 0.31 -0.55 -0.55 8.28 7.21 1l2zA2 THR 27 HA -0.16 0.08 0.44 -0.75 4.39 4.00 1l2zA2 THR 27 HB -0.58 0.06 0.14 -0.04 4.32 3.90 1l2zA2 THR 27 HG23 -0.27 -0.01 -0.07 -0.04 1.22 0.83 1l2zA2 TRP 28 H -0.26 0.45 -0.11 -0.55 7.97 7.51 1l2zA2 TRP 28 HA -0.21 -0.01 0.44 -0.75 4.62 4.09 1l2zA2 TRP 28 HB2 -0.20 0.13 0.21 -0.04 3.23 3.32 1l2zA2 TRP 28 HB3 -0.62 -0.06 -0.03 -0.04 3.23 2.47 1l2zA2 TRP 28 HD1 -0.84 -0.03 0.03 -0.04 7.22 6.34 1l2zA2 TRP 28 HE1 -0.40 -0.01 -0.00 -0.04 10.20 9.75 1l2zA2 TRP 28 HE3 -0.29 -0.00 -0.12 -0.04 7.59 7.14 1l2zA2 TRP 28 HZ2 -0.28 -0.00 -0.00 -0.04 7.44 7.11 1l2zA2 TRP 28 HZ3 -1.82 -0.09 -0.12 -0.04 7.13 5.07 1l2zA2 TRP 28 HH2 -0.89 -0.02 -0.03 -0.04 7.19 6.21 1l2zA2 VAL 29 H 0.04 0.67 -0.18 -0.55 8.24 8.21 1l2zA2 VAL 29 HA 0.07 0.11 0.35 -0.75 4.13 3.91 1l2zA2 VAL 29 HB -0.03 0.01 0.02 -0.04 2.12 2.09 1l2zA2 VAL 29 HG13 0.28 0.01 -0.12 -0.04 0.97 1.10 1l2zA2 VAL 29 HG23 0.34 -0.02 -0.03 -0.04 0.95 1.19 1l2zA2 SER 30 H -0.04 0.25 -0.42 -0.55 8.46 7.71 1l2zA2 SER 30 HA 0.01 0.14 0.70 -0.75 4.49 4.59 1l2zA2 SER 30 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 1l2zA2 SER 30 HB3 -0.02 0.04 0.12 -0.04 3.93 4.02 1l2zA2 GLU 31 H -0.01 0.77 0.05 -0.55 8.60 8.87 1l2zA2 GLU 31 HA -0.00 -0.02 0.41 -0.75 4.29 3.92 1l2zA2 GLU 31 HB2 0.18 -0.01 0.23 -0.04 2.09 2.46 1l2zA2 GLU 31 HB3 0.14 -0.09 -0.02 -0.04 1.99 1.98 1l2zA2 GLU 31 HG2 -0.04 0.03 0.09 -0.04 2.34 2.38 1l2zA2 GLU 31 HG3 -0.00 -0.14 -0.11 -0.04 2.34 2.05 1l2zA2 GLY 32 H 0.01 0.27 -0.26 -0.55 8.43 7.90 1l2zA2 GLY 32 HA2 -0.05 0.09 0.18 -0.51 4.01 3.72 1l2zA2 GLY 32 HA3 -0.13 0.03 0.49 -0.51 4.01 3.90 1l2zA2 TYR 33 H 0.00 0.03 0.10 -0.55 8.29 7.87 1l2zA2 TYR 33 HA -0.13 -0.03 0.34 -0.75 4.56 3.99 1l2zA2 TYR 33 HB2 -1.03 0.22 0.05 -0.04 3.06 2.25 1l2zA2 TYR 33 HB3 -0.77 -0.11 0.06 -0.04 2.98 2.12 1l2zA2 TYR 33 HD2 -0.03 0.02 0.09 -0.04 7.15 7.18 1l2zA2 TYR 33 HE2 0.05 0.00 -0.01 -0.04 6.85 6.85 1l2zA2 PHE 34 H 0.43 0.03 0.13 -0.55 8.34 8.39 1l2zA2 PHE 34 HA 0.39 -0.01 0.35 -0.75 4.62 4.60 1l2zA2 PHE 34 HB2 0.09 0.25 0.26 -0.04 3.15 3.71 1l2zA2 PHE 34 HB3 0.08 -0.14 -0.02 -0.04 3.06 2.94 1l2zA2 PHE 34 HD2 0.18 0.02 -0.08 -0.04 7.28 7.36 1l2zA2 PHE 34 HE2 -0.25 0.01 -0.12 -0.04 7.38 6.98 1l2zA2 PHE 34 HZ -0.72 -0.01 -0.10 -0.04 7.32 6.45 1l2zA2 PRO 35 HA 0.08 0.21 0.32 -0.51 4.44 4.54 1l2zA2 PRO 35 HB2 0.09 -0.01 -0.01 -0.04 2.28 2.30 1l2zA2 PRO 35 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1l2zA2 PRO 35 HG2 0.06 -0.00 0.07 -0.04 2.03 2.11 1l2zA2 PRO 35 HG3 0.03 0.13 0.06 -0.04 2.03 2.21 1l2zA2 PRO 35 HD2 0.25 0.04 0.19 -0.04 3.68 4.13 1l2zA2 PRO 35 HD3 0.19 -0.03 0.17 -0.04 3.65 3.94 1l2zA2 ASP 36 H 0.22 -0.07 -0.50 -0.55 8.40 7.50 1l2zA2 ASP 36 HA 0.11 0.23 0.91 -0.75 4.63 5.13 1l2zA2 ASP 36 HB2 0.10 -0.02 -0.05 -0.04 2.71 2.70 1l2zA2 ASP 36 HB3 0.15 0.00 0.02 -0.04 2.70 2.83 1l2zA2 GLY 37 H 0.26 0.06 -0.20 -0.55 8.43 8.01 1l2zA2 GLY 37 HA2 0.21 0.07 0.41 -0.51 4.01 4.20 1l2zA2 GLY 37 HA3 0.14 0.10 0.73 -0.51 4.01 4.48 1l2zA2 VAL 38 H 0.02 0.04 0.28 -0.55 8.24 8.03 1l2zA2 VAL 38 HA -0.00 0.41 0.95 -0.75 4.13 4.73 1l2zA2 VAL 38 HB -0.30 -0.04 -0.20 -0.04 2.12 1.54 1l2zA2 VAL 38 HG13 -1.04 0.01 -0.29 -0.04 0.97 -0.40 1l2zA2 VAL 38 HG23 -0.79 -0.00 -0.08 -0.04 0.95 0.03 1l2zA2 TYR 39 H 0.07 1.03 0.29 -0.55 8.29 9.12 1l2zA2 TYR 39 HA 0.01 0.03 0.32 -0.75 4.56 4.17 1l2zA2 TYR 39 HB2 -0.31 0.32 0.24 -0.04 3.06 3.27 1l2zA2 TYR 39 HB3 -0.92 -0.05 0.16 -0.04 2.98 2.13 1l2zA2 TYR 39 HD2 -0.79 -0.03 -0.12 -0.04 7.15 6.17 1l2zA2 TYR 39 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 1l2zA2 CYS 40 H 0.19 0.38 0.42 -0.55 8.50 8.95 1l2zA2 CYS 40 HA 0.40 0.38 0.62 -0.75 4.58 5.22 1l2zA2 CYS 40 HB2 0.25 0.03 0.13 -0.04 2.97 3.33 1l2zA2 CYS 40 HB3 0.45 -0.07 -0.06 -0.04 2.97 3.25 1l2zA2 ARG 41 H 0.46 0.41 0.05 -0.55 8.46 8.83 1l2zA2 ARG 41 HA 0.22 0.03 0.31 -0.75 4.34 4.15 1l2zA2 ARG 41 HB2 -0.31 0.01 -0.15 -0.04 1.90 1.41 1l2zA2 ARG 41 HB3 -0.18 0.10 -0.39 -0.04 1.80 1.30 1l2zA2 ARG 41 HG2 -0.32 -0.03 -0.27 -0.04 1.67 1.00 1l2zA2 ARG 41 HG3 -0.31 0.06 -0.52 -0.04 1.67 0.85 1l2zA2 ARG 41 HD2 -2.03 0.02 -0.14 -0.04 3.22 1.03 1l2zA2 ARG 41 HD3 -1.14 -0.03 -0.13 -0.04 3.22 1.88 1l2zA2 LYS 42 H -0.46 0.14 0.02 -0.55 8.42 7.56 1l2zA2 LYS 42 HA -0.83 0.13 0.56 -0.75 4.32 3.43 1l2zA2 LYS 42 HB2 -0.67 -0.03 0.07 -0.04 1.87 1.20 1l2zA2 LYS 42 HB3 -0.59 0.19 -0.07 -0.04 1.79 1.29 1l2zA2 LYS 42 HG2 -1.83 0.18 0.06 -0.04 1.46 -0.17 1l2zA2 LYS 42 HG3 -3.19 -0.09 0.01 -0.04 1.46 -1.86 1l2zA2 LYS 42 HD2 -0.54 0.11 0.03 -0.04 1.69 1.26 1l2zA2 LYS 42 HD3 -0.67 -0.05 0.01 -0.04 1.68 0.92 1l2zA2 LYS 42 HE2 -0.50 -0.03 -0.01 -0.04 2.99 2.42 1l2zA2 LYS 42 HE3 -0.60 -0.03 -0.00 -0.04 2.99 2.31 1l2zA2 LEU 43 H -0.27 0.17 0.06 -0.55 8.37 7.78 1l2zA2 LEU 43 HA -0.15 0.03 0.23 -0.75 4.35 3.71 1l2zA2 LEU 43 HB2 -0.13 -0.07 0.06 -0.04 1.64 1.46 1l2zA2 LEU 43 HB3 -0.10 -0.00 -0.03 -0.04 1.64 1.47 1l2zA2 LEU 43 HG -0.10 -0.00 -0.15 -0.04 1.64 1.34 1l2zA2 LEU 43 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1l2zA2 LEU 43 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 1l2zA2 ASP 44 H -0.20 0.03 -0.13 -0.55 8.40 7.56 1l2zA2 ASP 44 HA -0.13 0.08 0.65 -0.75 4.63 4.47 1l2zA2 ASP 44 HB2 -0.10 -0.04 -0.02 -0.04 2.71 2.50 1l2zA2 ASP 44 HB3 -0.12 -0.02 0.03 -0.04 2.70 2.55 1l2zA2 PRO 45 HA -0.10 -0.02 0.37 -0.51 4.44 4.18 1l2zA2 PRO 45 HB2 -0.08 0.15 0.00 -0.04 2.28 2.31 1l2zA2 PRO 45 HB3 -0.08 -0.06 0.09 -0.04 2.02 1.93 1l2zA2 PRO 45 HG2 -0.10 0.12 0.01 -0.04 2.03 2.01 1l2zA2 PRO 45 HG3 -0.08 -0.03 0.06 -0.04 2.03 1.94 1l2zA2 PRO 45 HD2 -0.15 0.08 0.18 -0.04 3.68 3.74 1l2zA2 PRO 45 HD3 -0.12 0.03 0.20 -0.04 3.65 3.72 1l2zA2 PRO 46 HA -0.12 0.14 0.41 -0.51 4.44 4.36 1l2zA2 PRO 46 HB2 -0.06 0.01 -0.01 -0.04 2.28 2.18 1l2zA2 PRO 46 HB3 -0.07 -0.02 0.12 -0.04 2.02 2.01 1l2zA2 PRO 46 HG2 -0.06 0.00 0.07 -0.04 2.03 2.01 1l2zA2 PRO 46 HG3 -0.07 0.04 0.08 -0.04 2.03 2.04 1l2zA2 PRO 46 HD2 -0.07 0.09 0.18 -0.04 3.68 3.84 1l2zA2 PRO 46 HD3 -0.08 0.04 0.21 -0.04 3.65 3.78 1l2zA2 GLY 47 H -0.12 0.06 0.13 -0.55 8.43 7.95 1l2zA2 GLY 47 HA2 -0.11 -0.04 0.39 -0.51 4.01 3.74 1l2zA2 GLY 47 HA3 -0.08 0.02 0.38 -0.51 4.01 3.83 1l2zA2 GLY 48 H -0.27 0.07 0.08 -0.55 8.43 7.77 1l2zA2 GLY 48 HA2 -0.13 0.23 0.87 -0.51 4.01 4.47 1l2zA2 GLY 48 HA3 -0.22 0.10 0.14 -0.51 4.01 3.52 1l2zA2 GLN 49 H -0.10 0.17 0.05 -0.55 8.47 8.04 1l2zA2 GLN 49 HA -0.10 0.04 0.43 -0.75 4.36 3.98 1l2zA2 GLN 49 HB2 -0.08 -0.01 0.19 -0.04 2.15 2.21 1l2zA2 GLN 49 HB3 -0.18 0.04 0.11 -0.04 2.02 1.95 1l2zA2 GLN 49 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.30 1l2zA2 GLN 49 HG3 -0.05 0.01 0.08 -0.04 2.39 2.39 1l2zA2 GLN 49 HE21 -0.03 0.01 0.01 -0.04 6.97 6.93 1l2zA2 GLN 49 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1l2zA2 PHE 50 H -0.09 0.43 0.32 -0.55 8.34 8.45 1l2zA2 PHE 50 HA -0.13 0.06 0.20 -0.75 4.62 4.00 1l2zA2 PHE 50 HB2 -0.18 -0.04 0.08 -0.04 3.15 2.97 1l2zA2 PHE 50 HB3 -1.10 -0.05 -0.16 -0.04 3.06 1.71 1l2zA2 PHE 50 HD2 0.01 0.06 -0.28 -0.04 7.28 7.04 1l2zA2 PHE 50 HE2 0.07 0.03 -0.18 -0.04 7.38 7.26 1l2zA2 PHE 50 HZ 0.02 -0.05 -0.13 -0.04 7.32 7.13 1l2zA2 TYR 51 H 0.20 0.84 0.23 -0.55 8.29 9.01 1l2zA2 TYR 51 HA -0.12 0.05 0.73 -0.75 4.56 4.46 1l2zA2 TYR 51 HB2 0.07 0.02 -0.11 -0.04 3.06 2.99 1l2zA2 TYR 51 HB3 0.03 -0.03 -0.16 -0.04 2.98 2.78 1l2zA2 TYR 51 HD2 0.02 -0.11 0.04 -0.04 7.15 7.06 1l2zA2 TYR 51 HE2 0.02 -0.06 0.02 -0.04 6.85 6.79 1l2zA2 ASN 52 H 0.22 0.16 0.10 -0.55 8.53 8.46 1l2zA2 ASN 52 HA 0.15 0.21 0.44 -0.75 4.76 4.80 1l2zA2 ASN 52 HB2 0.17 0.06 0.11 -0.04 2.88 3.18 1l2zA2 ASN 52 HB3 0.11 -0.05 0.05 -0.04 2.79 2.86 1l2zA2 ASN 52 HD21 0.10 -0.03 -0.03 -0.04 7.03 7.03 1l2zA2 ASN 52 HD22 0.12 0.42 0.16 -0.04 7.74 8.40 1l2zA2 SER 53 H 0.12 0.74 0.53 -0.55 8.46 9.30 1l2zA2 SER 53 HA 0.13 0.09 0.44 -0.75 4.49 4.40 1l2zA2 SER 53 HB2 0.34 0.04 0.11 -0.04 3.95 4.40 1l2zA2 SER 53 HB3 0.12 0.04 0.24 -0.04 3.93 4.29 1l2zA2 LYS 54 H 0.11 0.01 -0.28 -0.55 8.42 7.70 1l2zA2 LYS 54 HA 0.08 0.17 0.49 -0.75 4.32 4.30 1l2zA2 LYS 54 HB2 0.10 -0.06 0.04 -0.04 1.87 1.91 1l2zA2 LYS 54 HB3 0.06 0.03 -0.04 -0.04 1.79 1.80 1l2zA2 LYS 54 HG2 0.07 -0.00 0.02 -0.04 1.46 1.50 1l2zA2 LYS 54 HG3 0.10 0.04 0.01 -0.04 1.46 1.58 1l2zA2 LYS 54 HD2 0.14 -0.14 -0.27 -0.04 1.69 1.37 1l2zA2 LYS 54 HD3 0.09 0.03 -0.19 -0.04 1.68 1.57 1l2zA2 LYS 54 HE2 0.10 0.11 -0.18 -0.04 2.99 2.99 1l2zA2 LYS 54 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 1l2zA2 ARG 55 H 0.00 0.55 -0.53 -0.55 8.46 7.93 1l2zA2 ARG 55 HA -0.08 0.17 0.81 -0.75 4.34 4.49 1l2zA2 ARG 55 HB2 0.02 -0.12 0.04 -0.04 1.90 1.79 1l2zA2 ARG 55 HB3 -0.22 -0.00 0.00 -0.04 1.80 1.54 1l2zA2 ARG 55 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 1l2zA2 ARG 55 HG3 -0.12 0.02 0.11 -0.04 1.67 1.64 1l2zA2 ARG 55 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 1l2zA2 ARG 55 HD3 0.02 -0.02 -0.16 -0.04 3.22 3.02 1l2zA2 ILE 56 H -0.16 0.28 -0.25 -0.55 8.25 7.57 1l2zA2 ILE 56 HA -0.30 0.16 0.82 -0.75 4.18 4.11 1l2zA2 ILE 56 HB -0.72 0.05 0.03 -0.04 1.89 1.20 1l2zA2 ILE 56 HG12 -0.12 0.03 -0.21 -0.04 1.49 1.15 1l2zA2 ILE 56 HG13 -0.09 0.17 -0.34 -0.04 1.21 0.91 1l2zA2 ILE 56 HG23 -0.98 -0.04 -0.18 -0.04 0.93 -0.32 1l2zA2 ILE 56 HD13 0.11 0.03 -0.22 -0.04 0.88 0.76 1l2zA2 ASP 57 H -0.40 0.20 0.00 -0.55 8.40 7.66 1l2zA2 ASP 57 HA -0.26 0.25 0.94 -0.75 4.63 4.80 1l2zA2 ASP 57 HB2 -0.22 0.12 -0.06 -0.04 2.71 2.51 1l2zA2 ASP 57 HB3 -0.33 -0.00 0.19 -0.04 2.70 2.51 1l2zA2 PHE 58 H -0.40 0.37 -0.06 -0.55 8.34 7.69 1l2zA2 PHE 58 HA -0.08 0.11 0.31 -0.75 4.62 4.20 1l2zA2 PHE 58 HB2 -0.12 0.05 0.01 -0.04 3.15 3.05 1l2zA2 PHE 58 HB3 -0.13 -0.02 0.06 -0.04 3.06 2.92 1l2zA2 PHE 58 HD2 -0.54 0.01 -0.00 -0.04 7.28 6.70 1l2zA2 PHE 58 HE2 -0.40 0.09 -0.05 -0.04 7.38 6.97 1l2zA2 PHE 58 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.15 1l2zA2 ASP 59 H -0.05 0.10 -0.47 -0.55 8.40 7.44 1l2zA2 ASP 59 HA 0.01 0.05 0.38 -0.75 4.63 4.31 1l2zA2 ASP 59 HB2 -0.08 0.04 -0.04 -0.04 2.71 2.59 1l2zA2 ASP 59 HB3 -0.03 0.04 0.04 -0.04 2.70 2.70 1l2zA2 LEU 60 H -0.30 0.45 -0.44 -0.55 8.37 7.54 1l2zA2 LEU 60 HA -0.12 0.16 0.69 -0.75 4.35 4.33 1l2zA2 LEU 60 HB2 -0.57 0.07 0.12 -0.04 1.64 1.22 1l2zA2 LEU 60 HB3 -0.20 -0.00 0.16 -0.04 1.64 1.55 1l2zA2 LEU 60 HG -0.25 -0.05 0.00 -0.04 1.64 1.31 1l2zA2 LEU 60 HD13 -0.16 0.00 0.01 -0.04 0.93 0.74 1l2zA2 LEU 60 HD23 -0.10 -0.01 -0.18 -0.04 0.89 0.56 1l2zA2 TYR 61 H 0.01 0.15 -0.63 -0.55 8.29 7.28 1l2zA2 TYR 61 HA 0.11 0.19 0.81 -0.75 4.56 4.92 1l2zA2 TYR 61 HB2 0.15 0.03 0.09 -0.04 3.06 3.29 1l2zA2 TYR 61 HB3 0.30 -0.04 0.00 -0.04 2.98 3.21 1l2zA2 TYR 61 HD2 -0.06 -0.02 0.02 -0.04 7.15 7.04 1l2zA2 TYR 61 HE2 -0.11 -0.05 -0.08 -0.04 6.85 6.56 1l2zA2 THR 62 H 0.18 0.42 0.10 -0.55 8.28 8.43 1l2zA2 THR 62 HA 0.14 0.13 0.45 -0.75 4.39 4.35 1l2zA2 THR 62 HB 0.07 -0.01 0.05 -0.04 4.32 4.39 1l2zA2 THR 62 HG23 0.15 -0.01 -0.07 -0.04 1.22 1.25