============================================================================= 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 -5.236 4.970 -1.406 -99.200 -91.000 TRP6 4 1.020 -6.989 3.592 -2.172 -99.200 -91.000 TYR 6 0.840 2.825 -1.374 2.566 -99.200 -91.000 TRP 8 1.040 4.931 -6.216 3.297 -99.200 -91.000 TRP6 8 1.020 5.708 -5.650 1.143 -99.200 -91.000 TYR 17 0.840 4.302 -1.922 8.564 -99.200 -91.000 PHE 20 1.000 4.191 4.936 4.096 -99.200 -91.000 TRP 28 1.040 7.794 3.075 -1.454 -99.200 -91.000 TRP6 28 1.020 6.877 4.268 0.364 -99.200 -91.000 TYR 33 0.840 11.105 -0.214 -2.800 -99.200 -91.000 PHE 34 1.000 4.552 -2.138 -2.305 -99.200 -91.000 TYR 39 0.840 -5.719 -8.452 1.212 -99.200 -91.000 PHE 50 1.000 -6.419 -4.436 3.909 -99.200 -91.000 TYR 51 0.840 -11.344 -3.856 -3.483 -99.200 -91.000 PHE 58 1.000 -2.505 3.028 -5.349 -99.200 -91.000 TYR 61 0.840 -9.432 6.821 -5.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zA9 ASP 1 HA 0.09 -0.11 0.14 -0.75 4.63 3.99 1l2zA9 ASP 1 HB2 0.04 0.05 0.06 -0.04 2.71 2.83 1l2zA9 ASP 1 HB3 0.06 -0.05 0.15 -0.04 2.70 2.82 1l2zA9 VAL 2 H 0.15 0.20 0.06 -0.55 8.24 8.10 1l2zA9 VAL 2 HA 0.02 0.05 0.46 -0.75 4.13 3.92 1l2zA9 VAL 2 HB 0.35 -0.10 0.14 -0.04 2.12 2.47 1l2zA9 VAL 2 HG13 -0.29 0.03 -0.03 -0.04 0.97 0.64 1l2zA9 VAL 2 HG23 0.14 0.03 0.06 -0.04 0.95 1.14 1l2zA9 MET 3 H -0.02 0.13 0.27 -0.55 8.47 8.30 1l2zA9 MET 3 HA 0.27 0.08 0.67 -0.75 4.52 4.78 1l2zA9 MET 3 HB2 -0.03 -0.11 0.04 -0.04 2.15 2.00 1l2zA9 MET 3 HB3 0.08 0.11 -0.16 -0.04 2.03 2.01 1l2zA9 MET 3 HG2 0.10 -0.13 -0.44 -0.04 2.63 2.12 1l2zA9 MET 3 HG3 0.03 0.06 0.05 -0.04 2.56 2.67 1l2zA9 MET 3 HE3 0.04 -0.05 0.01 -0.04 2.10 2.05 1l2zA9 TRP 4 H 0.40 0.49 0.15 -0.55 7.97 8.47 1l2zA9 TRP 4 HA 0.07 0.03 0.74 -0.75 4.62 4.71 1l2zA9 TRP 4 HB2 0.33 -0.08 0.02 -0.04 3.23 3.45 1l2zA9 TRP 4 HB3 0.27 0.01 -0.10 -0.04 3.23 3.37 1l2zA9 TRP 4 HD1 0.11 0.05 -0.44 -0.04 7.22 6.90 1l2zA9 TRP 4 HE1 -0.23 -0.04 -0.12 -0.04 10.20 9.77 1l2zA9 TRP 4 HE3 0.03 -0.01 -0.24 -0.04 7.59 7.33 1l2zA9 TRP 4 HZ2 -1.75 0.04 -0.08 -0.04 7.44 5.61 1l2zA9 TRP 4 HZ3 -0.13 0.08 -0.11 -0.04 7.13 6.93 1l2zA9 TRP 4 HH2 -0.21 0.04 -0.06 -0.04 7.19 6.93 1l2zA9 GLU 5 H 0.11 0.35 0.20 -0.55 8.60 8.71 1l2zA9 GLU 5 HA 0.17 -0.02 0.74 -0.75 4.29 4.42 1l2zA9 GLU 5 HB2 0.11 -0.01 0.10 -0.04 2.09 2.25 1l2zA9 GLU 5 HB3 0.02 -0.10 -0.01 -0.04 1.99 1.86 1l2zA9 GLU 5 HG2 -0.04 0.01 -0.11 -0.04 2.34 2.16 1l2zA9 GLU 5 HG3 0.12 -0.05 -0.05 -0.04 2.34 2.33 1l2zA9 TYR 6 H -0.06 0.76 0.20 -0.55 8.29 8.64 1l2zA9 TYR 6 HA 0.13 0.42 0.49 -0.75 4.56 4.85 1l2zA9 TYR 6 HB2 -0.26 -0.08 -0.24 -0.04 3.06 2.45 1l2zA9 TYR 6 HB3 0.08 0.10 -0.39 -0.04 2.98 2.72 1l2zA9 TYR 6 HD2 -0.42 0.04 -0.35 -0.04 7.15 6.37 1l2zA9 TYR 6 HE2 -0.64 -0.03 -0.08 -0.04 6.85 6.07 1l2zA9 LYS 7 H -0.02 0.32 0.10 -0.55 8.42 8.27 1l2zA9 LYS 7 HA -0.24 0.20 1.02 -0.75 4.32 4.54 1l2zA9 LYS 7 HB2 -0.23 0.00 -0.07 -0.04 1.87 1.54 1l2zA9 LYS 7 HB3 -0.37 0.02 0.13 -0.04 1.79 1.53 1l2zA9 LYS 7 HG2 -0.12 -0.16 -0.19 -0.04 1.46 0.94 1l2zA9 LYS 7 HG3 -0.13 0.18 -0.20 -0.04 1.46 1.27 1l2zA9 LYS 7 HD2 -0.41 0.08 -0.01 -0.04 1.69 1.32 1l2zA9 LYS 7 HD3 -0.19 -0.40 -0.21 -0.04 1.68 0.84 1l2zA9 LYS 7 HE2 -0.12 0.08 -0.22 -0.04 2.99 2.69 1l2zA9 LYS 7 HE3 -0.12 0.12 -0.30 -0.04 2.99 2.65 1l2zA9 TRP 8 H -0.01 0.21 0.14 -0.55 7.97 7.76 1l2zA9 TRP 8 HA -0.01 0.09 0.46 -0.75 4.62 4.41 1l2zA9 TRP 8 HB2 0.00 -0.10 0.17 -0.04 3.23 3.27 1l2zA9 TRP 8 HB3 0.00 0.04 0.04 -0.04 3.23 3.27 1l2zA9 TRP 8 HD1 0.13 0.01 0.05 -0.04 7.22 7.38 1l2zA9 TRP 8 HE1 0.19 -0.00 -0.04 -0.04 10.20 10.31 1l2zA9 TRP 8 HE3 -0.03 0.05 0.03 -0.04 7.59 7.60 1l2zA9 TRP 8 HZ2 0.05 -0.02 -0.06 -0.04 7.44 7.37 1l2zA9 TRP 8 HZ3 0.07 0.01 -0.01 -0.04 7.13 7.17 1l2zA9 TRP 8 HH2 0.33 0.05 -0.15 -0.04 7.19 7.37 1l2zA9 GLU 9 H 0.13 0.00 0.01 -0.55 8.60 8.20 1l2zA9 GLU 9 HA -0.02 0.19 0.59 -0.75 4.29 4.29 1l2zA9 GLU 9 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.99 1l2zA9 GLU 9 HB3 -0.06 -0.03 0.11 -0.04 1.99 1.97 1l2zA9 GLU 9 HG2 0.06 0.06 -0.04 -0.04 2.34 2.37 1l2zA9 GLU 9 HG3 0.05 -0.03 0.06 -0.04 2.34 2.39 1l2zA9 ASN 10 H -0.17 0.13 0.08 -0.55 8.53 8.02 1l2zA9 ASN 10 HA -0.86 0.27 0.80 -0.75 4.76 4.22 1l2zA9 ASN 10 HB2 -0.21 -0.03 0.15 -0.04 2.88 2.76 1l2zA9 ASN 10 HB3 -0.52 0.04 0.14 -0.04 2.79 2.41 1l2zA9 ASN 10 HD21 -0.78 0.11 -0.38 -0.04 7.03 5.95 1l2zA9 ASN 10 HD22 -0.15 0.08 -0.13 -0.04 7.74 7.51 1l2zA9 THR 11 H -0.20 0.05 -0.48 -0.55 8.28 7.11 1l2zA9 THR 11 HA -0.08 0.28 0.83 -0.75 4.39 4.66 1l2zA9 THR 11 HB -0.05 0.02 0.17 -0.04 4.32 4.43 1l2zA9 THR 11 HG23 -0.06 0.02 -0.05 -0.04 1.22 1.08 1l2zA9 GLY 12 H -0.03 0.09 0.16 -0.55 8.43 8.11 1l2zA9 GLY 12 HA2 -0.00 0.29 0.81 -0.51 4.01 4.60 1l2zA9 GLY 12 HA3 -0.00 0.06 0.30 -0.51 4.01 3.85 1l2zA9 ASP 13 H -0.03 -0.15 0.06 -0.55 8.40 7.73 1l2zA9 ASP 13 HA -0.02 0.28 0.83 -0.75 4.63 4.97 1l2zA9 ASP 13 HB2 -0.02 -0.08 0.04 -0.04 2.71 2.61 1l2zA9 ASP 13 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 1l2zA9 ALA 14 H -0.05 -0.19 -0.15 -0.55 8.40 7.46 1l2zA9 ALA 14 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 1l2zA9 ALA 14 HB3 -0.05 -0.01 -0.04 -0.04 1.41 1.26 1l2zA9 GLU 15 H 0.01 -0.00 0.17 -0.55 8.60 8.23 1l2zA9 GLU 15 HA -0.16 0.11 0.47 -0.75 4.29 3.95 1l2zA9 GLU 15 HB2 0.17 -0.06 0.08 -0.04 2.09 2.24 1l2zA9 GLU 15 HB3 -0.12 0.07 0.09 -0.04 1.99 1.99 1l2zA9 GLU 15 HG2 0.02 0.04 0.11 -0.04 2.34 2.47 1l2zA9 GLU 15 HG3 0.10 -0.06 0.12 -0.04 2.34 2.46 1l2zA9 LEU 16 H -0.43 0.14 0.23 -0.55 8.37 7.76 1l2zA9 LEU 16 HA -0.33 0.19 0.94 -0.75 4.35 4.39 1l2zA9 LEU 16 HB2 -0.19 -0.00 0.09 -0.04 1.64 1.50 1l2zA9 LEU 16 HB3 -0.17 0.01 -0.05 -0.04 1.64 1.39 1l2zA9 LEU 16 HG -0.09 0.00 -0.12 -0.04 1.64 1.38 1l2zA9 LEU 16 HD13 -0.04 0.08 -0.16 -0.04 0.93 0.78 1l2zA9 LEU 16 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.96 1l2zA9 TYR 17 H -0.37 0.39 0.23 -0.55 8.29 7.99 1l2zA9 TYR 17 HA -0.20 0.14 0.59 -0.75 4.56 4.33 1l2zA9 TYR 17 HB2 -1.06 0.09 0.02 -0.04 3.06 2.07 1l2zA9 TYR 17 HB3 -0.17 -0.18 0.22 -0.04 2.98 2.81 1l2zA9 TYR 17 HD2 -0.14 -0.01 -0.03 -0.04 7.15 6.92 1l2zA9 TYR 17 HE2 0.07 -0.04 -0.04 -0.04 6.85 6.81 1l2zA9 GLY 18 H 0.12 0.13 0.18 -0.55 8.43 8.31 1l2zA9 GLY 18 HA2 0.85 -0.01 0.35 -0.51 4.01 4.69 1l2zA9 GLY 18 HA3 0.38 0.16 0.84 -0.51 4.01 4.87 1l2zA9 PRO 19 HA -0.09 0.12 0.35 -0.51 4.44 4.31 1l2zA9 PRO 19 HB2 -0.18 0.04 0.12 -0.04 2.28 2.21 1l2zA9 PRO 19 HB3 -0.15 0.06 0.02 -0.04 2.02 1.91 1l2zA9 PRO 19 HG2 -0.66 0.04 -0.07 -0.04 2.03 1.29 1l2zA9 PRO 19 HG3 -0.23 0.08 0.02 -0.04 2.03 1.86 1l2zA9 PRO 19 HD2 -1.31 0.04 0.16 -0.04 3.68 2.53 1l2zA9 PRO 19 HD3 -0.22 0.04 0.02 -0.04 3.65 3.45 1l2zA9 PHE 20 H -0.05 0.02 -1.01 -0.55 8.34 6.74 1l2zA9 PHE 20 HA 0.14 0.16 0.63 -0.75 4.62 4.81 1l2zA9 PHE 20 HB2 0.31 0.03 -0.13 -0.04 3.15 3.32 1l2zA9 PHE 20 HB3 0.19 -0.03 0.07 -0.04 3.06 3.26 1l2zA9 PHE 20 HD2 0.37 0.07 -0.06 -0.04 7.28 7.62 1l2zA9 PHE 20 HE2 0.27 -0.00 0.03 -0.04 7.38 7.64 1l2zA9 PHE 20 HZ 0.03 0.04 0.02 -0.04 7.32 7.37 1l2zA9 THR 21 H 0.23 0.10 0.13 -0.55 8.28 8.19 1l2zA9 THR 21 HA 0.18 0.26 0.22 -0.75 4.39 4.30 1l2zA9 THR 21 HB 0.09 -0.03 -0.01 -0.04 4.32 4.34 1l2zA9 THR 21 HG23 0.08 0.07 0.04 -0.04 1.22 1.37 1l2zA9 SER 22 H 0.27 0.64 -0.01 -0.55 8.46 8.81 1l2zA9 SER 22 HA 0.16 0.04 0.35 -0.75 4.49 4.29 1l2zA9 SER 22 HB2 0.14 -0.06 0.05 -0.04 3.95 4.03 1l2zA9 SER 22 HB3 0.45 0.18 0.13 -0.04 3.93 4.66 1l2zA9 ALA 23 H 0.04 0.06 -0.58 -0.55 8.40 7.38 1l2zA9 ALA 23 HA -0.10 0.10 0.39 -0.75 4.34 3.98 1l2zA9 ALA 23 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1l2zA9 GLN 24 H -0.07 0.19 -0.13 -0.55 8.47 7.92 1l2zA9 GLN 24 HA -0.51 0.09 0.47 -0.75 4.36 3.65 1l2zA9 GLN 24 HB2 -0.14 -0.06 0.12 -0.04 2.15 2.04 1l2zA9 GLN 24 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 1l2zA9 GLN 24 HG2 -0.38 0.00 0.02 -0.04 2.40 2.00 1l2zA9 GLN 24 HG3 -1.90 -0.00 -0.00 -0.04 2.39 0.44 1l2zA9 GLN 24 HE21 -1.96 -0.01 0.04 -0.04 6.97 5.00 1l2zA9 GLN 24 HE22 -0.69 0.04 0.02 -0.04 7.69 7.02 1l2zA9 MET 25 H -0.05 0.54 -0.29 -0.55 8.47 8.12 1l2zA9 MET 25 HA 0.25 0.04 0.43 -0.75 4.52 4.49 1l2zA9 MET 25 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.09 1l2zA9 MET 25 HB3 -0.10 0.00 -0.08 -0.04 2.03 1.82 1l2zA9 MET 25 HG2 0.48 -0.09 -0.19 -0.04 2.63 2.79 1l2zA9 MET 25 HG3 0.50 0.22 0.06 -0.04 2.56 3.30 1l2zA9 MET 25 HE3 0.29 -0.02 -0.08 -0.04 2.10 2.25 1l2zA9 GLN 26 H -0.47 0.81 -0.05 -0.55 8.47 8.21 1l2zA9 GLN 26 HA -0.84 0.02 0.35 -0.75 4.36 3.14 1l2zA9 GLN 26 HB2 -0.51 -0.03 0.11 -0.04 2.15 1.67 1l2zA9 GLN 26 HB3 -0.28 0.08 0.16 -0.04 2.02 1.94 1l2zA9 GLN 26 HG2 -0.09 -0.03 -0.07 -0.04 2.40 2.17 1l2zA9 GLN 26 HG3 -0.16 0.02 -0.26 -0.04 2.39 1.95 1l2zA9 GLN 26 HE21 -0.18 -0.06 0.20 -0.04 6.97 6.89 1l2zA9 GLN 26 HE22 0.11 0.07 0.01 -0.04 7.69 7.85 1l2zA9 THR 27 H -0.34 0.34 -0.47 -0.55 8.28 7.26 1l2zA9 THR 27 HA -0.21 0.07 0.41 -0.75 4.39 3.91 1l2zA9 THR 27 HB -0.64 0.07 0.16 -0.04 4.32 3.88 1l2zA9 THR 27 HG23 -0.33 -0.01 -0.03 -0.04 1.22 0.80 1l2zA9 TRP 28 H -0.40 0.48 -0.03 -0.55 7.97 7.47 1l2zA9 TRP 28 HA -0.43 -0.01 0.39 -0.75 4.62 3.82 1l2zA9 TRP 28 HB2 -0.34 0.13 0.18 -0.04 3.23 3.15 1l2zA9 TRP 28 HB3 -0.78 -0.04 -0.03 -0.04 3.23 2.34 1l2zA9 TRP 28 HD1 -1.04 -0.04 0.04 -0.04 7.22 6.14 1l2zA9 TRP 28 HE1 -0.54 0.00 0.00 -0.04 10.20 9.62 1l2zA9 TRP 28 HE3 -0.25 0.00 -0.11 -0.04 7.59 7.19 1l2zA9 TRP 28 HZ2 -0.30 0.00 -0.00 -0.04 7.44 7.09 1l2zA9 TRP 28 HZ3 -1.80 -0.09 -0.10 -0.04 7.13 5.09 1l2zA9 TRP 28 HH2 -0.89 -0.02 -0.02 -0.04 7.19 6.22 1l2zA9 VAL 29 H -0.18 0.64 -0.32 -0.55 8.24 7.83 1l2zA9 VAL 29 HA -0.32 -0.05 0.40 -0.75 4.13 3.40 1l2zA9 VAL 29 HB -0.13 0.08 0.05 -0.04 2.12 2.08 1l2zA9 VAL 29 HG13 0.23 -0.02 -0.12 -0.04 0.97 1.03 1l2zA9 VAL 29 HG23 0.21 -0.05 -0.06 -0.04 0.95 1.01 1l2zA9 SER 30 H -0.15 0.39 -0.26 -0.55 8.46 7.90 1l2zA9 SER 30 HA -0.02 0.10 0.66 -0.75 4.49 4.48 1l2zA9 SER 30 HB2 -0.08 0.13 0.15 -0.04 3.95 4.11 1l2zA9 SER 30 HB3 -0.08 -0.04 0.07 -0.04 3.93 3.84 1l2zA9 GLU 31 H -0.09 0.99 0.13 -0.55 8.60 9.08 1l2zA9 GLU 31 HA -0.01 0.01 0.39 -0.75 4.29 3.93 1l2zA9 GLU 31 HB2 -0.02 0.13 0.01 -0.04 2.09 2.16 1l2zA9 GLU 31 HB3 0.22 -0.15 0.06 -0.04 1.99 2.08 1l2zA9 GLU 31 HG2 0.18 -0.06 -0.04 -0.04 2.34 2.39 1l2zA9 GLU 31 HG3 0.12 0.01 -0.04 -0.04 2.34 2.39 1l2zA9 GLY 32 H -0.03 0.23 -0.27 -0.55 8.43 7.82 1l2zA9 GLY 32 HA2 0.02 0.10 0.09 -0.51 4.01 3.71 1l2zA9 GLY 32 HA3 0.01 0.21 0.80 -0.51 4.01 4.52 1l2zA9 TYR 33 H 0.14 0.14 0.07 -0.55 8.29 8.09 1l2zA9 TYR 33 HA 0.04 0.05 0.34 -0.75 4.56 4.24 1l2zA9 TYR 33 HB2 -0.44 0.12 0.16 -0.04 3.06 2.85 1l2zA9 TYR 33 HB3 0.07 -0.02 -0.04 -0.04 2.98 2.95 1l2zA9 TYR 33 HD2 0.04 -0.01 0.01 -0.04 7.15 7.15 1l2zA9 TYR 33 HE2 0.06 0.00 -0.02 -0.04 6.85 6.85 1l2zA9 PHE 34 H -0.12 0.14 -0.42 -0.55 8.34 7.39 1l2zA9 PHE 34 HA 0.37 0.22 0.84 -0.75 4.62 5.30 1l2zA9 PHE 34 HB2 0.09 0.01 0.15 -0.04 3.15 3.35 1l2zA9 PHE 34 HB3 0.13 0.13 -0.07 -0.04 3.06 3.21 1l2zA9 PHE 34 HD2 0.20 0.07 -0.43 -0.04 7.28 7.08 1l2zA9 PHE 34 HE2 -0.20 0.02 -0.15 -0.04 7.38 7.01 1l2zA9 PHE 34 HZ -0.67 -0.02 -0.12 -0.04 7.32 6.47 1l2zA9 PRO 35 HA 0.10 0.11 0.37 -0.51 4.44 4.52 1l2zA9 PRO 35 HB2 0.07 -0.00 -0.02 -0.04 2.28 2.29 1l2zA9 PRO 35 HB3 0.06 0.06 0.11 -0.04 2.02 2.20 1l2zA9 PRO 35 HG2 0.12 -0.05 0.08 -0.04 2.03 2.14 1l2zA9 PRO 35 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 1l2zA9 PRO 35 HD2 0.32 0.11 0.31 -0.04 3.68 4.38 1l2zA9 PRO 35 HD3 0.15 0.32 -0.15 -0.04 3.65 3.93 1l2zA9 ASP 36 H 0.23 0.12 -0.31 -0.55 8.40 7.88 1l2zA9 ASP 36 HA 0.11 0.22 0.86 -0.75 4.63 5.07 1l2zA9 ASP 36 HB2 0.10 -0.02 -0.04 -0.04 2.71 2.71 1l2zA9 ASP 36 HB3 0.15 0.04 0.02 -0.04 2.70 2.87 1l2zA9 GLY 37 H 0.25 0.35 -0.40 -0.55 8.43 8.08 1l2zA9 GLY 37 HA2 0.27 0.08 0.32 -0.51 4.01 4.16 1l2zA9 GLY 37 HA3 0.16 -0.01 0.49 -0.51 4.01 4.14 1l2zA9 VAL 38 H 0.11 -0.04 0.32 -0.55 8.24 8.07 1l2zA9 VAL 38 HA -0.01 0.31 0.54 -0.75 4.13 4.22 1l2zA9 VAL 38 HB -0.30 -0.04 -0.21 -0.04 2.12 1.52 1l2zA9 VAL 38 HG13 -1.07 0.02 -0.17 -0.04 0.97 -0.29 1l2zA9 VAL 38 HG23 -0.54 -0.03 -0.20 -0.04 0.95 0.13 1l2zA9 TYR 39 H 0.05 0.79 0.19 -0.55 8.29 8.78 1l2zA9 TYR 39 HA 0.05 0.03 0.38 -0.75 4.56 4.27 1l2zA9 TYR 39 HB2 -0.34 0.32 0.24 -0.04 3.06 3.24 1l2zA9 TYR 39 HB3 -1.03 -0.05 0.19 -0.04 2.98 2.06 1l2zA9 TYR 39 HD2 -0.72 -0.03 -0.09 -0.04 7.15 6.27 1l2zA9 TYR 39 HE2 -0.02 0.00 -0.06 -0.04 6.85 6.73 1l2zA9 CYS 40 H 0.23 0.40 0.43 -0.55 8.50 9.01 1l2zA9 CYS 40 HA 0.44 0.44 0.81 -0.75 4.58 5.52 1l2zA9 CYS 40 HB2 0.26 0.01 0.12 -0.04 2.97 3.32 1l2zA9 CYS 40 HB3 0.40 -0.05 -0.07 -0.04 2.97 3.21 1l2zA9 ARG 41 H 0.49 0.46 0.15 -0.55 8.46 9.01 1l2zA9 ARG 41 HA 0.33 0.01 0.35 -0.75 4.34 4.27 1l2zA9 ARG 41 HB2 -0.20 0.04 -0.06 -0.04 1.90 1.64 1l2zA9 ARG 41 HB3 -0.13 0.07 -0.32 -0.04 1.80 1.37 1l2zA9 ARG 41 HG2 -0.51 -0.03 -0.25 -0.04 1.67 0.84 1l2zA9 ARG 41 HG3 -0.38 0.19 -0.52 -0.04 1.67 0.92 1l2zA9 ARG 41 HD2 -3.48 -0.01 -0.16 -0.04 3.22 -0.47 1l2zA9 ARG 41 HD3 -0.86 -0.14 -0.11 -0.04 3.22 2.07 1l2zA9 LYS 42 H -0.75 0.14 0.05 -0.55 8.42 7.31 1l2zA9 LYS 42 HA -1.06 0.17 0.55 -0.75 4.32 3.22 1l2zA9 LYS 42 HB2 -0.57 0.15 -0.00 -0.04 1.87 1.40 1l2zA9 LYS 42 HB3 -0.75 -0.01 0.09 -0.04 1.79 1.07 1l2zA9 LYS 42 HG2 -3.20 0.00 0.04 -0.04 1.46 -1.75 1l2zA9 LYS 42 HG3 -1.38 -0.05 0.08 -0.04 1.46 0.07 1l2zA9 LYS 42 HD2 -0.44 0.11 0.05 -0.04 1.69 1.37 1l2zA9 LYS 42 HD3 -0.67 -0.03 0.03 -0.04 1.68 0.97 1l2zA9 LYS 42 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.83 1l2zA9 LYS 42 HE3 -0.21 -0.03 0.01 -0.04 2.99 2.72 1l2zA9 LEU 43 H -0.32 0.24 0.08 -0.55 8.37 7.83 1l2zA9 LEU 43 HA -0.14 0.03 0.25 -0.75 4.35 3.74 1l2zA9 LEU 43 HB2 -0.13 -0.00 -0.03 -0.04 1.64 1.43 1l2zA9 LEU 43 HB3 -0.09 0.00 0.00 -0.04 1.64 1.51 1l2zA9 LEU 43 HG -0.11 0.01 -0.20 -0.04 1.64 1.30 1l2zA9 LEU 43 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1l2zA9 LEU 43 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.69 1l2zA9 ASP 44 H -0.26 0.03 -0.56 -0.55 8.40 7.06 1l2zA9 ASP 44 HA -0.13 0.12 0.81 -0.75 4.63 4.67 1l2zA9 ASP 44 HB2 -0.11 -0.05 -0.11 -0.04 2.71 2.39 1l2zA9 ASP 44 HB3 -0.14 -0.01 0.04 -0.04 2.70 2.55 1l2zA9 PRO 45 HA -0.10 0.04 0.35 -0.51 4.44 4.23 1l2zA9 PRO 45 HB2 -0.08 0.14 -0.15 -0.04 2.28 2.14 1l2zA9 PRO 45 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.92 1l2zA9 PRO 45 HG2 -0.11 -0.00 -0.06 -0.04 2.03 1.81 1l2zA9 PRO 45 HG3 -0.07 -0.01 0.02 -0.04 2.03 1.93 1l2zA9 PRO 45 HD2 -0.15 0.07 0.19 -0.04 3.68 3.75 1l2zA9 PRO 45 HD3 -0.10 0.05 0.17 -0.04 3.65 3.73 1l2zA9 PRO 46 HA -0.14 0.06 0.49 -0.51 4.44 4.34 1l2zA9 PRO 46 HB2 -0.06 -0.04 0.04 -0.04 2.28 2.18 1l2zA9 PRO 46 HB3 -0.08 0.09 0.18 -0.04 2.02 2.17 1l2zA9 PRO 46 HG2 -0.06 0.00 0.18 -0.04 2.03 2.12 1l2zA9 PRO 46 HG3 -0.06 -0.03 0.12 -0.04 2.03 2.02 1l2zA9 PRO 46 HD2 -0.07 0.04 0.20 -0.04 3.68 3.81 1l2zA9 PRO 46 HD3 -0.08 0.06 0.28 -0.04 3.65 3.87 1l2zA9 GLY 47 H -0.21 0.13 0.05 -0.55 8.43 7.86 1l2zA9 GLY 47 HA2 -0.05 -0.05 0.35 -0.51 4.01 3.75 1l2zA9 GLY 47 HA3 -0.03 0.12 0.58 -0.51 4.01 4.17 1l2zA9 GLY 48 H -0.29 0.13 0.04 -0.55 8.43 7.77 1l2zA9 GLY 48 HA2 -0.04 0.11 0.38 -0.51 4.01 3.95 1l2zA9 GLY 48 HA3 -0.11 0.07 0.25 -0.51 4.01 3.70 1l2zA9 GLN 49 H -0.05 0.17 0.04 -0.55 8.47 8.08 1l2zA9 GLN 49 HA -0.07 0.05 0.46 -0.75 4.36 4.05 1l2zA9 GLN 49 HB2 0.05 -0.01 0.20 -0.04 2.15 2.35 1l2zA9 GLN 49 HB3 -0.13 0.07 0.15 -0.04 2.02 2.07 1l2zA9 GLN 49 HG2 -0.02 0.01 0.04 -0.04 2.40 2.40 1l2zA9 GLN 49 HG3 -0.02 -0.07 0.05 -0.04 2.39 2.32 1l2zA9 GLN 49 HE21 0.10 0.03 0.05 -0.04 6.97 7.12 1l2zA9 GLN 49 HE22 0.07 -0.01 0.03 -0.04 7.69 7.74 1l2zA9 PHE 50 H 0.01 0.50 0.35 -0.55 8.34 8.64 1l2zA9 PHE 50 HA -0.10 0.04 0.16 -0.75 4.62 3.97 1l2zA9 PHE 50 HB2 -0.46 0.00 0.09 -0.04 3.15 2.73 1l2zA9 PHE 50 HB3 -1.28 -0.07 -0.10 -0.04 3.06 1.57 1l2zA9 PHE 50 HD2 0.04 0.04 -0.31 -0.04 7.28 7.01 1l2zA9 PHE 50 HE2 0.08 0.04 -0.11 -0.04 7.38 7.35 1l2zA9 PHE 50 HZ 0.02 -0.05 -0.10 -0.04 7.32 7.16 1l2zA9 TYR 51 H 0.19 0.54 0.15 -0.55 8.29 8.61 1l2zA9 TYR 51 HA -0.08 0.04 0.68 -0.75 4.56 4.45 1l2zA9 TYR 51 HB2 0.08 0.02 -0.01 -0.04 3.06 3.12 1l2zA9 TYR 51 HB3 0.02 -0.03 -0.12 -0.04 2.98 2.81 1l2zA9 TYR 51 HD2 0.00 -0.07 -0.06 -0.04 7.15 6.99 1l2zA9 TYR 51 HE2 0.00 -0.07 0.04 -0.04 6.85 6.77 1l2zA9 ASN 52 H 0.07 0.16 0.10 -0.55 8.53 8.32 1l2zA9 ASN 52 HA 0.15 0.22 0.52 -0.75 4.76 4.90 1l2zA9 ASN 52 HB2 0.12 0.08 0.11 -0.04 2.88 3.15 1l2zA9 ASN 52 HB3 0.11 -0.01 0.10 -0.04 2.79 2.96 1l2zA9 ASN 52 HD21 0.17 0.07 -0.02 -0.04 7.03 7.22 1l2zA9 ASN 52 HD22 0.14 0.13 0.11 -0.04 7.74 8.08 1l2zA9 SER 53 H 0.16 0.70 0.55 -0.55 8.46 9.32 1l2zA9 SER 53 HA 0.16 0.09 0.44 -0.75 4.49 4.42 1l2zA9 SER 53 HB2 0.40 0.03 0.09 -0.04 3.95 4.43 1l2zA9 SER 53 HB3 0.21 0.05 0.20 -0.04 3.93 4.35 1l2zA9 LYS 54 H 0.14 -0.00 -0.26 -0.55 8.42 7.74 1l2zA9 LYS 54 HA 0.11 0.18 0.52 -0.75 4.32 4.38 1l2zA9 LYS 54 HB2 0.12 -0.10 0.04 -0.04 1.87 1.90 1l2zA9 LYS 54 HB3 0.09 0.04 -0.04 -0.04 1.79 1.84 1l2zA9 LYS 54 HG2 0.08 0.01 0.02 -0.04 1.46 1.53 1l2zA9 LYS 54 HG3 0.09 0.04 0.09 -0.04 1.46 1.64 1l2zA9 LYS 54 HD2 0.15 -0.04 -0.00 -0.04 1.69 1.76 1l2zA9 LYS 54 HD3 0.14 -0.05 -0.09 -0.04 1.68 1.63 1l2zA9 LYS 54 HE2 0.08 -0.04 0.01 -0.04 2.99 2.99 1l2zA9 LYS 54 HE3 0.08 0.06 0.03 -0.04 2.99 3.12 1l2zA9 ARG 55 H 0.07 0.54 -0.54 -0.55 8.46 7.98 1l2zA9 ARG 55 HA 0.03 0.19 0.86 -0.75 4.34 4.66 1l2zA9 ARG 55 HB2 0.09 -0.13 -0.02 -0.04 1.90 1.80 1l2zA9 ARG 55 HB3 0.12 0.00 0.02 -0.04 1.80 1.90 1l2zA9 ARG 55 HG2 0.05 0.01 0.13 -0.04 1.67 1.82 1l2zA9 ARG 55 HG3 0.06 0.01 0.02 -0.04 1.67 1.72 1l2zA9 ARG 55 HD2 0.17 0.00 0.04 -0.04 3.22 3.39 1l2zA9 ARG 55 HD3 0.09 -0.00 0.03 -0.04 3.22 3.29 1l2zA9 ILE 56 H -0.07 0.22 -0.18 -0.55 8.25 7.67 1l2zA9 ILE 56 HA -0.22 0.16 0.78 -0.75 4.18 4.15 1l2zA9 ILE 56 HB -0.74 0.04 0.02 -0.04 1.89 1.18 1l2zA9 ILE 56 HG12 -0.10 0.02 -0.20 -0.04 1.49 1.17 1l2zA9 ILE 56 HG13 -0.03 0.22 -0.39 -0.04 1.21 0.97 1l2zA9 ILE 56 HG23 -1.15 -0.04 -0.20 -0.04 0.93 -0.50 1l2zA9 ILE 56 HD13 0.03 0.04 -0.24 -0.04 0.88 0.67 1l2zA9 ASP 57 H -0.27 0.20 0.02 -0.55 8.40 7.81 1l2zA9 ASP 57 HA -0.12 0.23 0.88 -0.75 4.63 4.87 1l2zA9 ASP 57 HB2 -0.10 0.11 -0.01 -0.04 2.71 2.68 1l2zA9 ASP 57 HB3 -0.11 0.01 0.21 -0.04 2.70 2.77 1l2zA9 PHE 58 H -0.22 0.40 -0.10 -0.55 8.34 7.87 1l2zA9 PHE 58 HA -0.20 0.10 0.31 -0.75 4.62 4.08 1l2zA9 PHE 58 HB2 -0.13 0.05 0.04 -0.04 3.15 3.07 1l2zA9 PHE 58 HB3 -0.17 -0.02 0.04 -0.04 3.06 2.86 1l2zA9 PHE 58 HD2 -0.52 0.02 0.01 -0.04 7.28 6.74 1l2zA9 PHE 58 HE2 -0.40 0.09 -0.04 -0.04 7.38 7.00 1l2zA9 PHE 58 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 1l2zA9 ASP 59 H 0.05 0.10 -0.49 -0.55 8.40 7.52 1l2zA9 ASP 59 HA 0.06 0.04 0.47 -0.75 4.63 4.45 1l2zA9 ASP 59 HB2 0.00 0.04 -0.04 -0.04 2.71 2.67 1l2zA9 ASP 59 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 1l2zA9 LEU 60 H 0.00 0.54 -0.52 -0.55 8.37 7.85 1l2zA9 LEU 60 HA -0.13 0.18 0.69 -0.75 4.35 4.33 1l2zA9 LEU 60 HB2 -0.25 0.20 0.16 -0.04 1.64 1.72 1l2zA9 LEU 60 HB3 -0.42 -0.01 0.22 -0.04 1.64 1.40 1l2zA9 LEU 60 HG -0.09 -0.09 -0.10 -0.04 1.64 1.31 1l2zA9 LEU 60 HD13 -0.11 -0.00 0.03 -0.04 0.93 0.80 1l2zA9 LEU 60 HD23 -0.11 0.01 0.00 -0.04 0.89 0.75 1l2zA9 TYR 61 H 0.10 0.01 -0.65 -0.55 8.29 7.20 1l2zA9 TYR 61 HA 0.08 0.17 0.71 -0.75 4.56 4.77 1l2zA9 TYR 61 HB2 0.18 -0.00 0.04 -0.04 3.06 3.24 1l2zA9 TYR 61 HB3 0.21 -0.04 0.02 -0.04 2.98 3.12 1l2zA9 TYR 61 HD2 0.08 -0.04 -0.06 -0.04 7.15 7.09 1l2zA9 TYR 61 HE2 0.05 -0.05 -0.06 -0.04 6.85 6.75 1l2zA9 THR 62 H 0.20 0.20 0.06 -0.55 8.28 8.20 1l2zA9 THR 62 HA 0.10 0.28 0.76 -0.75 4.39 4.77 1l2zA9 THR 62 HB 0.13 0.03 -0.05 -0.04 4.32 4.39 1l2zA9 THR 62 HG23 0.13 0.01 0.01 -0.04 1.22 1.32