============================================================================= 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 -5.194 5.079 -1.544 -99.200 -91.000 TRP6 4 1.020 -6.993 3.697 -2.186 -99.200 -91.000 TYR 6 0.840 3.037 -1.488 2.631 -99.200 -91.000 TRP 8 1.040 5.244 -6.352 3.115 -99.200 -91.000 TRP6 8 1.020 5.804 -5.970 0.854 -99.200 -91.000 TYR 17 0.840 4.443 -2.012 8.497 -99.200 -91.000 PHE 20 1.000 4.222 4.757 3.994 -99.200 -91.000 TRP 28 1.040 7.962 2.984 -1.387 -99.200 -91.000 TRP6 28 1.020 6.931 4.176 0.369 -99.200 -91.000 TYR 33 0.840 10.969 -1.056 -2.340 -99.200 -91.000 PHE 34 1.000 4.525 -2.208 -2.476 -99.200 -91.000 TYR 39 0.840 -5.533 -8.376 1.649 -99.200 -91.000 PHE 50 1.000 -6.469 -3.642 4.387 -99.200 -91.000 TYR 51 0.840 -10.817 -2.485 -1.317 -99.200 -91.000 PHE 58 1.000 -2.599 3.013 -5.524 -99.200 -91.000 TYR 61 0.840 -9.271 6.371 -5.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2zA1 ASP 1 HA 0.07 -0.02 0.16 -0.75 4.63 4.09 1l2zA1 ASP 1 HB2 0.08 -0.25 0.07 -0.04 2.71 2.57 1l2zA1 ASP 1 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 1l2zA1 VAL 2 H 0.13 -0.04 0.04 -0.55 8.24 7.83 1l2zA1 VAL 2 HA -0.02 0.14 0.69 -0.75 4.13 4.19 1l2zA1 VAL 2 HB 0.29 -0.11 0.07 -0.04 2.12 2.33 1l2zA1 VAL 2 HG13 -0.24 0.05 -0.03 -0.04 0.97 0.71 1l2zA1 VAL 2 HG23 0.05 0.04 -0.24 -0.04 0.95 0.77 1l2zA1 MET 3 H -0.03 0.17 0.10 -0.55 8.47 8.16 1l2zA1 MET 3 HA 0.26 0.00 0.68 -0.75 4.52 4.71 1l2zA1 MET 3 HB2 -0.03 -0.06 0.01 -0.04 2.15 2.02 1l2zA1 MET 3 HB3 0.08 0.14 -0.13 -0.04 2.03 2.09 1l2zA1 MET 3 HG2 0.11 -0.11 -0.77 -0.04 2.63 1.81 1l2zA1 MET 3 HG3 0.06 -0.14 -0.14 -0.04 2.56 2.30 1l2zA1 MET 3 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 1l2zA1 TRP 4 H 0.40 0.46 0.17 -0.55 7.97 8.45 1l2zA1 TRP 4 HA 0.04 0.02 0.74 -0.75 4.62 4.67 1l2zA1 TRP 4 HB2 0.34 -0.10 0.04 -0.04 3.23 3.47 1l2zA1 TRP 4 HB3 0.23 0.04 -0.07 -0.04 3.23 3.39 1l2zA1 TRP 4 HD1 0.15 -0.00 -0.31 -0.04 7.22 7.01 1l2zA1 TRP 4 HE1 -0.15 -0.02 -0.10 -0.04 10.20 9.90 1l2zA1 TRP 4 HE3 -0.06 -0.02 -0.23 -0.04 7.59 7.24 1l2zA1 TRP 4 HZ2 -1.57 0.04 -0.07 -0.04 7.44 5.79 1l2zA1 TRP 4 HZ3 -0.28 0.06 -0.13 -0.04 7.13 6.73 1l2zA1 TRP 4 HH2 -0.37 0.04 -0.07 -0.04 7.19 6.75 1l2zA1 GLU 5 H 0.06 0.49 0.24 -0.55 8.60 8.84 1l2zA1 GLU 5 HA 0.18 -0.05 0.66 -0.75 4.29 4.32 1l2zA1 GLU 5 HB2 -0.01 0.17 0.07 -0.04 2.09 2.29 1l2zA1 GLU 5 HB3 0.20 -0.03 -0.01 -0.04 1.99 2.11 1l2zA1 GLU 5 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 1l2zA1 GLU 5 HG3 0.01 -0.15 -0.32 -0.04 2.34 1.84 1l2zA1 TYR 6 H 0.04 0.87 0.17 -0.55 8.29 8.82 1l2zA1 TYR 6 HA 0.18 0.35 0.42 -0.75 4.56 4.76 1l2zA1 TYR 6 HB2 -0.19 -0.07 -0.18 -0.04 3.06 2.58 1l2zA1 TYR 6 HB3 0.11 0.09 -0.37 -0.04 2.98 2.77 1l2zA1 TYR 6 HD2 -0.33 0.01 -0.32 -0.04 7.15 6.47 1l2zA1 TYR 6 HE2 -0.83 -0.02 -0.06 -0.04 6.85 5.89 1l2zA1 LYS 7 H 0.23 0.30 0.09 -0.55 8.42 8.49 1l2zA1 LYS 7 HA -0.20 0.18 1.05 -0.75 4.32 4.60 1l2zA1 LYS 7 HB2 -0.13 0.03 -0.02 -0.04 1.87 1.71 1l2zA1 LYS 7 HB3 0.01 0.02 0.18 -0.04 1.79 1.95 1l2zA1 LYS 7 HG2 -0.09 -0.24 -0.15 -0.04 1.46 0.94 1l2zA1 LYS 7 HG3 -0.15 0.26 -0.06 -0.04 1.46 1.46 1l2zA1 LYS 7 HD2 -0.38 0.02 -0.02 -0.04 1.69 1.26 1l2zA1 LYS 7 HD3 -0.26 -0.43 -0.29 -0.04 1.68 0.65 1l2zA1 LYS 7 HE2 -0.21 -0.05 -0.18 -0.04 2.99 2.50 1l2zA1 LYS 7 HE3 -0.26 0.04 -0.28 -0.04 2.99 2.46 1l2zA1 TRP 8 H 0.01 0.19 0.16 -0.55 7.97 7.78 1l2zA1 TRP 8 HA 0.06 0.07 0.43 -0.75 4.62 4.43 1l2zA1 TRP 8 HB2 0.03 -0.09 0.19 -0.04 3.23 3.32 1l2zA1 TRP 8 HB3 0.03 0.05 0.03 -0.04 3.23 3.31 1l2zA1 TRP 8 HD1 0.16 -0.02 0.06 -0.04 7.22 7.37 1l2zA1 TRP 8 HE1 0.17 0.00 -0.02 -0.04 10.20 10.31 1l2zA1 TRP 8 HE3 0.02 0.06 0.04 -0.04 7.59 7.66 1l2zA1 TRP 8 HZ2 0.07 -0.01 -0.05 -0.04 7.44 7.41 1l2zA1 TRP 8 HZ3 0.09 -0.02 -0.03 -0.04 7.13 7.13 1l2zA1 TRP 8 HH2 0.40 0.12 -0.12 -0.04 7.19 7.55 1l2zA1 GLU 9 H 0.11 -0.02 -0.06 -0.55 8.60 8.08 1l2zA1 GLU 9 HA -0.01 0.28 0.79 -0.75 4.29 4.60 1l2zA1 GLU 9 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.09 1l2zA1 GLU 9 HB3 -0.09 -0.13 0.13 -0.04 1.99 1.85 1l2zA1 GLU 9 HG2 -0.02 0.00 0.03 -0.04 2.34 2.32 1l2zA1 GLU 9 HG3 -0.00 0.10 0.05 -0.04 2.34 2.44 1l2zA1 ASN 10 H -0.20 0.13 0.07 -0.55 8.53 7.98 1l2zA1 ASN 10 HA -1.14 0.28 0.85 -0.75 4.76 3.99 1l2zA1 ASN 10 HB2 -0.41 0.03 0.17 -0.04 2.88 2.63 1l2zA1 ASN 10 HB3 -0.77 0.06 -0.05 -0.04 2.79 1.99 1l2zA1 ASN 10 HD21 -0.13 0.01 -0.04 -0.04 7.03 6.82 1l2zA1 ASN 10 HD22 -0.07 0.01 -0.03 -0.04 7.74 7.61 1l2zA1 THR 11 H -0.24 0.06 -0.20 -0.55 8.28 7.36 1l2zA1 THR 11 HA -0.12 0.30 0.91 -0.75 4.39 4.72 1l2zA1 THR 11 HB -0.08 0.06 0.15 -0.04 4.32 4.40 1l2zA1 THR 11 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.04 1l2zA1 GLY 12 H -0.08 0.18 0.14 -0.55 8.43 8.12 1l2zA1 GLY 12 HA2 -0.12 0.21 0.52 -0.51 4.01 4.10 1l2zA1 GLY 12 HA3 -0.07 0.05 0.32 -0.51 4.01 3.80 1l2zA1 ASP 13 H -0.09 -0.17 -0.31 -0.55 8.40 7.28 1l2zA1 ASP 13 HA -0.07 0.27 0.86 -0.75 4.63 4.94 1l2zA1 ASP 13 HB2 -0.05 -0.08 -0.01 -0.04 2.71 2.53 1l2zA1 ASP 13 HB3 -0.05 0.04 0.02 -0.04 2.70 2.67 1l2zA1 ALA 14 H -0.10 -0.20 -0.19 -0.55 8.40 7.36 1l2zA1 ALA 14 HA -0.05 -0.00 0.29 -0.75 4.34 3.83 1l2zA1 ALA 14 HB3 -0.09 0.04 0.02 -0.04 1.41 1.34 1l2zA1 GLU 15 H -0.01 -0.02 0.17 -0.55 8.60 8.18 1l2zA1 GLU 15 HA -0.24 0.14 0.50 -0.75 4.29 3.93 1l2zA1 GLU 15 HB2 0.05 -0.08 0.09 -0.04 2.09 2.11 1l2zA1 GLU 15 HB3 -0.34 0.06 0.06 -0.04 1.99 1.72 1l2zA1 GLU 15 HG2 0.03 0.08 0.07 -0.04 2.34 2.47 1l2zA1 GLU 15 HG3 0.13 -0.10 0.15 -0.04 2.34 2.47 1l2zA1 LEU 16 H -0.51 0.17 0.16 -0.55 8.37 7.64 1l2zA1 LEU 16 HA -0.30 0.16 0.90 -0.75 4.35 4.36 1l2zA1 LEU 16 HB2 -0.21 0.06 0.06 -0.04 1.64 1.52 1l2zA1 LEU 16 HB3 -0.20 -0.03 0.13 -0.04 1.64 1.50 1l2zA1 LEU 16 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 1l2zA1 LEU 16 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 1l2zA1 LEU 16 HD23 -0.17 0.02 -0.15 -0.04 0.89 0.54 1l2zA1 TYR 17 H -0.40 0.46 0.18 -0.55 8.29 7.97 1l2zA1 TYR 17 HA -0.21 0.20 0.87 -0.75 4.56 4.68 1l2zA1 TYR 17 HB2 -1.23 0.13 0.07 -0.04 3.06 1.99 1l2zA1 TYR 17 HB3 -0.22 -0.19 0.21 -0.04 2.98 2.75 1l2zA1 TYR 17 HD2 -0.20 0.03 -0.01 -0.04 7.15 6.93 1l2zA1 TYR 17 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.83 1l2zA1 GLY 18 H 0.16 0.12 0.18 -0.55 8.43 8.33 1l2zA1 GLY 18 HA2 0.90 -0.01 0.34 -0.51 4.01 4.74 1l2zA1 GLY 18 HA3 0.38 0.09 0.83 -0.51 4.01 4.80 1l2zA1 PRO 19 HA -0.09 0.13 0.37 -0.51 4.44 4.33 1l2zA1 PRO 19 HB2 -0.19 0.03 0.14 -0.04 2.28 2.23 1l2zA1 PRO 19 HB3 -0.14 0.07 0.01 -0.04 2.02 1.92 1l2zA1 PRO 19 HG2 -0.65 0.03 -0.07 -0.04 2.03 1.30 1l2zA1 PRO 19 HG3 -0.22 0.09 0.03 -0.04 2.03 1.88 1l2zA1 PRO 19 HD2 -1.37 0.03 0.14 -0.04 3.68 2.45 1l2zA1 PRO 19 HD3 -0.21 0.04 0.02 -0.04 3.65 3.47 1l2zA1 PHE 20 H 0.04 0.13 -0.98 -0.55 8.34 6.99 1l2zA1 PHE 20 HA 0.15 0.19 0.74 -0.75 4.62 4.95 1l2zA1 PHE 20 HB2 0.32 0.03 -0.11 -0.04 3.15 3.34 1l2zA1 PHE 20 HB3 0.21 -0.03 0.08 -0.04 3.06 3.28 1l2zA1 PHE 20 HD2 0.38 0.08 -0.07 -0.04 7.28 7.62 1l2zA1 PHE 20 HE2 0.27 0.00 0.03 -0.04 7.38 7.64 1l2zA1 PHE 20 HZ -0.02 0.03 0.02 -0.04 7.32 7.31 1l2zA1 THR 21 H 0.24 0.13 0.15 -0.55 8.28 8.25 1l2zA1 THR 21 HA 0.18 0.14 0.36 -0.75 4.39 4.32 1l2zA1 THR 21 HB 0.10 -0.04 0.07 -0.04 4.32 4.40 1l2zA1 THR 21 HG23 0.08 0.06 0.02 -0.04 1.22 1.34 1l2zA1 SER 22 H 0.27 0.39 0.10 -0.55 8.46 8.68 1l2zA1 SER 22 HA 0.30 0.07 0.38 -0.75 4.49 4.48 1l2zA1 SER 22 HB2 0.34 0.12 0.25 -0.04 3.95 4.62 1l2zA1 SER 22 HB3 0.20 -0.03 -0.03 -0.04 3.93 4.02 1l2zA1 ALA 23 H 0.07 0.01 -0.54 -0.55 8.40 7.39 1l2zA1 ALA 23 HA -0.07 0.12 0.39 -0.75 4.34 4.04 1l2zA1 ALA 23 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1l2zA1 GLN 24 H -0.04 0.15 -0.09 -0.55 8.47 7.94 1l2zA1 GLN 24 HA -0.50 0.08 0.44 -0.75 4.36 3.63 1l2zA1 GLN 24 HB2 -0.13 -0.04 0.13 -0.04 2.15 2.07 1l2zA1 GLN 24 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1l2zA1 GLN 24 HG2 -0.46 -0.01 -0.02 -0.04 2.40 1.88 1l2zA1 GLN 24 HG3 -2.16 -0.01 0.00 -0.04 2.39 0.18 1l2zA1 GLN 24 HE21 -1.70 -0.01 0.02 -0.04 6.97 5.24 1l2zA1 GLN 24 HE22 -0.44 0.04 0.01 -0.04 7.69 7.26 1l2zA1 MET 25 H 0.00 0.51 -0.29 -0.55 8.47 8.15 1l2zA1 MET 25 HA 0.25 0.02 0.40 -0.75 4.52 4.44 1l2zA1 MET 25 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 1l2zA1 MET 25 HB3 -0.08 0.00 -0.05 -0.04 2.03 1.87 1l2zA1 MET 25 HG2 0.48 -0.08 -0.15 -0.04 2.63 2.83 1l2zA1 MET 25 HG3 0.52 0.15 0.05 -0.04 2.56 3.23 1l2zA1 MET 25 HE3 0.30 -0.01 -0.05 -0.04 2.10 2.30 1l2zA1 GLN 26 H -0.31 0.65 -0.13 -0.55 8.47 8.12 1l2zA1 GLN 26 HA -0.59 0.01 0.36 -0.75 4.36 3.39 1l2zA1 GLN 26 HB2 -0.24 0.20 0.23 -0.04 2.15 2.30 1l2zA1 GLN 26 HB3 -0.21 0.01 -0.04 -0.04 2.02 1.73 1l2zA1 GLN 26 HG2 -0.56 -0.04 0.03 -0.04 2.40 1.78 1l2zA1 GLN 26 HG3 -0.11 -0.01 -0.04 -0.04 2.39 2.19 1l2zA1 GLN 26 HE21 -0.22 -0.03 0.00 -0.04 6.97 6.68 1l2zA1 GLN 26 HE22 -0.02 0.07 -0.01 -0.04 7.69 7.69 1l2zA1 THR 27 H -0.32 0.37 -0.39 -0.55 8.28 7.38 1l2zA1 THR 27 HA -0.22 0.06 0.40 -0.75 4.39 3.88 1l2zA1 THR 27 HB -0.72 0.12 0.19 -0.04 4.32 3.87 1l2zA1 THR 27 HG23 -0.35 -0.01 -0.04 -0.04 1.22 0.78 1l2zA1 TRP 28 H -0.41 0.47 -0.02 -0.55 7.97 7.47 1l2zA1 TRP 28 HA -0.26 0.03 0.44 -0.75 4.62 4.07 1l2zA1 TRP 28 HB2 -0.34 0.09 0.17 -0.04 3.23 3.11 1l2zA1 TRP 28 HB3 -0.73 -0.04 -0.02 -0.04 3.23 2.40 1l2zA1 TRP 28 HD1 -0.40 -0.01 0.01 -0.04 7.22 6.79 1l2zA1 TRP 28 HE1 -0.31 0.01 -0.01 -0.04 10.20 9.86 1l2zA1 TRP 28 HE3 -0.30 -0.00 -0.11 -0.04 7.59 7.14 1l2zA1 TRP 28 HZ2 -0.29 0.01 -0.01 -0.04 7.44 7.11 1l2zA1 TRP 28 HZ3 -1.81 -0.09 -0.11 -0.04 7.13 5.07 1l2zA1 TRP 28 HH2 -0.92 -0.02 -0.03 -0.04 7.19 6.18 1l2zA1 VAL 29 H -0.18 0.77 -0.08 -0.55 8.24 8.20 1l2zA1 VAL 29 HA -0.42 -0.06 0.41 -0.75 4.13 3.31 1l2zA1 VAL 29 HB -0.26 0.04 0.05 -0.04 2.12 1.91 1l2zA1 VAL 29 HG13 0.14 -0.01 -0.06 -0.04 0.97 1.01 1l2zA1 VAL 29 HG23 0.15 -0.06 -0.01 -0.04 0.95 0.99 1l2zA1 SER 30 H -0.18 0.48 -0.31 -0.55 8.46 7.91 1l2zA1 SER 30 HA -0.06 0.10 0.67 -0.75 4.49 4.44 1l2zA1 SER 30 HB2 -0.12 0.05 0.15 -0.04 3.95 3.99 1l2zA1 SER 30 HB3 -0.07 -0.08 0.04 -0.04 3.93 3.78 1l2zA1 GLU 31 H -0.11 0.82 0.07 -0.55 8.60 8.84 1l2zA1 GLU 31 HA -0.04 -0.00 0.40 -0.75 4.29 3.89 1l2zA1 GLU 31 HB2 0.05 -0.01 0.23 -0.04 2.09 2.32 1l2zA1 GLU 31 HB3 0.07 -0.07 0.00 -0.04 1.99 1.95 1l2zA1 GLU 31 HG2 -0.09 0.04 0.10 -0.04 2.34 2.35 1l2zA1 GLU 31 HG3 -0.04 -0.13 -0.10 -0.04 2.34 2.03 1l2zA1 GLY 32 H -0.08 0.20 -0.58 -0.55 8.43 7.43 1l2zA1 GLY 32 HA2 -0.01 0.08 0.10 -0.51 4.01 3.67 1l2zA1 GLY 32 HA3 -0.03 0.21 0.81 -0.51 4.01 4.49 1l2zA1 TYR 33 H -0.01 0.24 0.00 -0.55 8.29 7.97 1l2zA1 TYR 33 HA 0.05 0.05 0.34 -0.75 4.56 4.24 1l2zA1 TYR 33 HB2 -0.33 0.13 0.18 -0.04 3.06 3.00 1l2zA1 TYR 33 HB3 -0.21 -0.04 -0.10 -0.04 2.98 2.59 1l2zA1 TYR 33 HD2 0.19 0.01 0.02 -0.04 7.15 7.32 1l2zA1 TYR 33 HE2 0.10 -0.01 -0.01 -0.04 6.85 6.90 1l2zA1 PHE 34 H -0.16 0.17 -0.39 -0.55 8.34 7.40 1l2zA1 PHE 34 HA 0.37 0.22 0.86 -0.75 4.62 5.31 1l2zA1 PHE 34 HB2 0.10 0.05 0.17 -0.04 3.15 3.44 1l2zA1 PHE 34 HB3 0.17 -0.05 -0.05 -0.04 3.06 3.08 1l2zA1 PHE 34 HD2 0.20 0.10 -0.39 -0.04 7.28 7.15 1l2zA1 PHE 34 HE2 -0.25 0.03 -0.12 -0.04 7.38 6.99 1l2zA1 PHE 34 HZ -0.72 -0.01 -0.11 -0.04 7.32 6.44 1l2zA1 PRO 35 HA 0.11 0.12 0.40 -0.51 4.44 4.55 1l2zA1 PRO 35 HB2 0.08 -0.00 0.01 -0.04 2.28 2.32 1l2zA1 PRO 35 HB3 0.06 0.08 0.10 -0.04 2.02 2.23 1l2zA1 PRO 35 HG2 0.12 -0.04 0.04 -0.04 2.03 2.11 1l2zA1 PRO 35 HG3 0.07 0.05 0.06 -0.04 2.03 2.16 1l2zA1 PRO 35 HD2 0.32 0.06 0.25 -0.04 3.68 4.27 1l2zA1 PRO 35 HD3 0.18 0.38 -0.26 -0.04 3.65 3.91 1l2zA1 ASP 36 H 0.25 0.02 -0.33 -0.55 8.40 7.79 1l2zA1 ASP 36 HA 0.13 0.22 0.90 -0.75 4.63 5.12 1l2zA1 ASP 36 HB2 0.12 -0.02 -0.03 -0.04 2.71 2.74 1l2zA1 ASP 36 HB3 0.19 0.03 0.04 -0.04 2.70 2.91 1l2zA1 GLY 37 H 0.29 -0.04 -0.28 -0.55 8.43 7.86 1l2zA1 GLY 37 HA2 0.25 0.03 0.37 -0.51 4.01 4.15 1l2zA1 GLY 37 HA3 0.18 0.11 0.65 -0.51 4.01 4.45 1l2zA1 VAL 38 H 0.13 0.03 0.26 -0.55 8.24 8.12 1l2zA1 VAL 38 HA 0.10 0.40 0.88 -0.75 4.13 4.76 1l2zA1 VAL 38 HB -0.18 -0.03 -0.22 -0.04 2.12 1.65 1l2zA1 VAL 38 HG13 -1.05 0.02 -0.33 -0.04 0.97 -0.43 1l2zA1 VAL 38 HG23 -0.48 -0.01 -0.10 -0.04 0.95 0.31 1l2zA1 TYR 39 H 0.25 0.92 0.21 -0.55 8.29 9.12 1l2zA1 TYR 39 HA 0.22 0.03 0.30 -0.75 4.56 4.36 1l2zA1 TYR 39 HB2 0.04 0.37 0.26 -0.04 3.06 3.70 1l2zA1 TYR 39 HB3 0.20 -0.06 0.17 -0.04 2.98 3.25 1l2zA1 TYR 39 HD2 -0.22 -0.03 -0.12 -0.04 7.15 6.73 1l2zA1 TYR 39 HE2 -0.02 -0.00 -0.09 -0.04 6.85 6.69 1l2zA1 CYS 40 H 0.23 0.36 0.46 -0.55 8.50 9.01 1l2zA1 CYS 40 HA 0.33 0.39 0.72 -0.75 4.58 5.26 1l2zA1 CYS 40 HB2 0.22 0.04 0.08 -0.04 2.97 3.27 1l2zA1 CYS 40 HB3 0.33 -0.05 -0.07 -0.04 2.97 3.14 1l2zA1 ARG 41 H 0.21 0.51 0.12 -0.55 8.46 8.75 1l2zA1 ARG 41 HA 0.12 0.04 0.41 -0.75 4.34 4.15 1l2zA1 ARG 41 HB2 -0.94 0.02 -0.02 -0.04 1.90 0.92 1l2zA1 ARG 41 HB3 -2.14 -0.02 -0.31 -0.04 1.80 -0.72 1l2zA1 ARG 41 HG2 -0.73 -0.01 -0.32 -0.04 1.67 0.57 1l2zA1 ARG 41 HG3 -0.39 0.10 -0.25 -0.04 1.67 1.09 1l2zA1 ARG 41 HD2 -0.79 -0.02 -0.32 -0.04 3.22 2.05 1l2zA1 ARG 41 HD3 -0.30 -0.18 -0.12 -0.04 3.22 2.58 1l2zA1 LYS 42 H -0.48 0.14 0.04 -0.55 8.42 7.57 1l2zA1 LYS 42 HA -0.86 0.08 0.52 -0.75 4.32 3.31 1l2zA1 LYS 42 HB2 -0.63 -0.01 0.07 -0.04 1.87 1.26 1l2zA1 LYS 42 HB3 -0.57 0.13 -0.06 -0.04 1.79 1.24 1l2zA1 LYS 42 HG2 -1.82 0.15 0.09 -0.04 1.46 -0.17 1l2zA1 LYS 42 HG3 -2.89 -0.08 0.03 -0.04 1.46 -1.52 1l2zA1 LYS 42 HD2 -0.54 0.11 0.04 -0.04 1.69 1.25 1l2zA1 LYS 42 HD3 -0.72 -0.02 0.02 -0.04 1.68 0.91 1l2zA1 LYS 42 HE2 -0.57 -0.02 -0.01 -0.04 2.99 2.35 1l2zA1 LYS 42 HE3 -0.63 -0.03 0.00 -0.04 2.99 2.29 1l2zA1 LEU 43 H -0.30 0.15 0.06 -0.55 8.37 7.73 1l2zA1 LEU 43 HA -0.11 0.05 0.27 -0.75 4.35 3.79 1l2zA1 LEU 43 HB2 -0.12 -0.05 0.02 -0.04 1.64 1.45 1l2zA1 LEU 43 HB3 -0.08 0.01 -0.04 -0.04 1.64 1.48 1l2zA1 LEU 43 HG -0.12 -0.01 -0.17 -0.04 1.64 1.31 1l2zA1 LEU 43 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1l2zA1 LEU 43 HD23 -0.02 0.08 -0.17 -0.04 0.89 0.74 1l2zA1 ASP 44 H -0.20 0.02 -0.18 -0.55 8.40 7.50 1l2zA1 ASP 44 HA -0.09 0.07 0.66 -0.75 4.63 4.50 1l2zA1 ASP 44 HB2 -0.09 -0.06 -0.02 -0.04 2.71 2.49 1l2zA1 ASP 44 HB3 -0.12 0.01 0.04 -0.04 2.70 2.59 1l2zA1 PRO 45 HA -0.06 0.00 0.35 -0.51 4.44 4.22 1l2zA1 PRO 45 HB2 -0.04 0.15 -0.08 -0.04 2.28 2.27 1l2zA1 PRO 45 HB3 -0.05 -0.04 0.06 -0.04 2.02 1.95 1l2zA1 PRO 45 HG2 -0.05 0.05 -0.12 -0.04 2.03 1.87 1l2zA1 PRO 45 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.95 1l2zA1 PRO 45 HD2 -0.11 0.07 0.15 -0.04 3.68 3.75 1l2zA1 PRO 45 HD3 -0.08 0.05 0.17 -0.04 3.65 3.74 1l2zA1 PRO 46 HA -0.02 0.18 0.59 -0.51 4.44 4.68 1l2zA1 PRO 46 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.26 1l2zA1 PRO 46 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 1l2zA1 PRO 46 HG2 -0.02 0.03 0.18 -0.04 2.03 2.18 1l2zA1 PRO 46 HG3 -0.03 -0.01 0.10 -0.04 2.03 2.05 1l2zA1 PRO 46 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 1l2zA1 PRO 46 HD3 -0.04 0.05 0.20 -0.04 3.65 3.81 1l2zA1 GLY 47 H 0.06 0.17 0.11 -0.55 8.43 8.22 1l2zA1 GLY 47 HA2 0.15 -0.05 0.37 -0.51 4.01 3.97 1l2zA1 GLY 47 HA3 0.04 0.13 0.67 -0.51 4.01 4.33 1l2zA1 GLY 48 H 0.21 0.16 0.12 -0.55 8.43 8.37 1l2zA1 GLY 48 HA2 0.01 0.15 0.52 -0.51 4.01 4.18 1l2zA1 GLY 48 HA3 -0.03 0.09 0.19 -0.51 4.01 3.76 1l2zA1 GLN 49 H -0.06 0.16 0.05 -0.55 8.47 8.08 1l2zA1 GLN 49 HA -0.10 0.04 0.45 -0.75 4.36 4.00 1l2zA1 GLN 49 HB2 -0.14 0.01 0.22 -0.04 2.15 2.19 1l2zA1 GLN 49 HB3 -0.13 0.05 0.13 -0.04 2.02 2.03 1l2zA1 GLN 49 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.34 1l2zA1 GLN 49 HG3 -0.01 0.00 0.09 -0.04 2.39 2.44 1l2zA1 GLN 49 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1l2zA1 GLN 49 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1l2zA1 PHE 50 H 0.09 0.45 0.35 -0.55 8.34 8.68 1l2zA1 PHE 50 HA -0.45 0.03 0.19 -0.75 4.62 3.64 1l2zA1 PHE 50 HB2 -0.25 -0.03 0.06 -0.04 3.15 2.89 1l2zA1 PHE 50 HB3 -0.87 -0.05 -0.14 -0.04 3.06 1.95 1l2zA1 PHE 50 HD2 -0.00 0.08 -0.17 -0.04 7.28 7.14 1l2zA1 PHE 50 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 1l2zA1 PHE 50 HZ -0.01 -0.03 -0.11 -0.04 7.32 7.14 1l2zA1 TYR 51 H -0.07 0.68 0.19 -0.55 8.29 8.54 1l2zA1 TYR 51 HA -0.15 0.04 0.68 -0.75 4.56 4.38 1l2zA1 TYR 51 HB2 -0.01 -0.03 -0.11 -0.04 3.06 2.87 1l2zA1 TYR 51 HB3 -0.02 -0.02 0.06 -0.04 2.98 2.95 1l2zA1 TYR 51 HD2 -0.02 0.08 0.02 -0.04 7.15 7.19 1l2zA1 TYR 51 HE2 -0.07 -0.14 -0.04 -0.04 6.85 6.55 1l2zA1 ASN 52 H 0.05 0.15 0.11 -0.55 8.53 8.30 1l2zA1 ASN 52 HA 0.17 0.19 0.45 -0.75 4.76 4.81 1l2zA1 ASN 52 HB2 0.14 0.07 0.09 -0.04 2.88 3.14 1l2zA1 ASN 52 HB3 0.11 -0.02 0.07 -0.04 2.79 2.91 1l2zA1 ASN 52 HD21 0.12 0.02 -0.02 -0.04 7.03 7.10 1l2zA1 ASN 52 HD22 0.14 0.25 0.05 -0.04 7.74 8.14 1l2zA1 SER 53 H 0.18 0.69 0.51 -0.55 8.46 9.29 1l2zA1 SER 53 HA 0.17 0.10 0.46 -0.75 4.49 4.46 1l2zA1 SER 53 HB2 0.37 0.04 0.13 -0.04 3.95 4.45 1l2zA1 SER 53 HB3 0.23 0.04 0.26 -0.04 3.93 4.42 1l2zA1 LYS 54 H 0.15 0.02 -0.28 -0.55 8.42 7.75 1l2zA1 LYS 54 HA 0.11 0.15 0.48 -0.75 4.32 4.31 1l2zA1 LYS 54 HB2 0.13 -0.06 0.04 -0.04 1.87 1.93 1l2zA1 LYS 54 HB3 0.09 0.03 -0.07 -0.04 1.79 1.80 1l2zA1 LYS 54 HG2 0.07 0.00 0.04 -0.04 1.46 1.53 1l2zA1 LYS 54 HG3 0.09 0.03 0.07 -0.04 1.46 1.61 1l2zA1 LYS 54 HD2 0.12 -0.01 -0.18 -0.04 1.69 1.58 1l2zA1 LYS 54 HD3 0.08 0.02 -0.05 -0.04 1.68 1.69 1l2zA1 LYS 54 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 1l2zA1 LYS 54 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.01 1l2zA1 ARG 55 H 0.07 0.50 -0.55 -0.55 8.46 7.93 1l2zA1 ARG 55 HA 0.02 0.17 0.81 -0.75 4.34 4.58 1l2zA1 ARG 55 HB2 0.07 -0.02 0.07 -0.04 1.90 1.98 1l2zA1 ARG 55 HB3 0.05 -0.01 0.08 -0.04 1.80 1.87 1l2zA1 ARG 55 HG2 0.04 0.04 0.04 -0.04 1.67 1.75 1l2zA1 ARG 55 HG3 0.06 -0.04 -0.10 -0.04 1.67 1.55 1l2zA1 ARG 55 HD2 0.07 -0.05 0.02 -0.04 3.22 3.22 1l2zA1 ARG 55 HD3 0.07 0.02 0.04 -0.04 3.22 3.31 1l2zA1 ILE 56 H -0.04 0.28 -0.25 -0.55 8.25 7.69 1l2zA1 ILE 56 HA -0.21 0.17 0.84 -0.75 4.18 4.23 1l2zA1 ILE 56 HB -0.55 0.04 0.04 -0.04 1.89 1.38 1l2zA1 ILE 56 HG12 -0.21 0.04 -0.20 -0.04 1.49 1.08 1l2zA1 ILE 56 HG13 -0.06 0.16 -0.31 -0.04 1.21 0.96 1l2zA1 ILE 56 HG23 -1.12 -0.04 -0.18 -0.04 0.93 -0.44 1l2zA1 ILE 56 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.59 1l2zA1 ASP 57 H -0.30 0.21 0.01 -0.55 8.40 7.77 1l2zA1 ASP 57 HA -0.12 0.23 0.94 -0.75 4.63 4.92 1l2zA1 ASP 57 HB2 -0.13 0.11 -0.06 -0.04 2.71 2.58 1l2zA1 ASP 57 HB3 -0.23 0.01 0.18 -0.04 2.70 2.63 1l2zA1 PHE 58 H -0.04 0.34 -0.04 -0.55 8.34 8.05 1l2zA1 PHE 58 HA -0.06 0.11 0.33 -0.75 4.62 4.24 1l2zA1 PHE 58 HB2 -0.12 0.04 0.03 -0.04 3.15 3.05 1l2zA1 PHE 58 HB3 -0.14 -0.02 0.05 -0.04 3.06 2.91 1l2zA1 PHE 58 HD2 -0.40 0.01 0.01 -0.04 7.28 6.85 1l2zA1 PHE 58 HE2 -0.33 0.09 -0.03 -0.04 7.38 7.07 1l2zA1 PHE 58 HZ -0.09 -0.00 -0.04 -0.04 7.32 7.14 1l2zA1 ASP 59 H 0.02 0.08 -0.40 -0.55 8.40 7.56 1l2zA1 ASP 59 HA 0.02 0.08 0.38 -0.75 4.63 4.35 1l2zA1 ASP 59 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.71 1l2zA1 ASP 59 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.59 1l2zA1 LEU 60 H -0.21 0.39 -0.53 -0.55 8.37 7.47 1l2zA1 LEU 60 HA -0.16 0.18 0.68 -0.75 4.35 4.30 1l2zA1 LEU 60 HB2 -0.61 0.08 0.12 -0.04 1.64 1.19 1l2zA1 LEU 60 HB3 -0.30 -0.01 0.17 -0.04 1.64 1.45 1l2zA1 LEU 60 HG -0.19 -0.11 -0.05 -0.04 1.64 1.25 1l2zA1 LEU 60 HD13 -0.17 -0.00 0.02 -0.04 0.93 0.73 1l2zA1 LEU 60 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 1l2zA1 TYR 61 H 0.00 0.17 -0.62 -0.55 8.29 7.30 1l2zA1 TYR 61 HA 0.07 0.16 0.75 -0.75 4.56 4.78 1l2zA1 TYR 61 HB2 0.09 0.02 0.06 -0.04 3.06 3.19 1l2zA1 TYR 61 HB3 0.23 -0.05 -0.03 -0.04 2.98 3.09 1l2zA1 TYR 61 HD2 -0.09 -0.06 -0.02 -0.04 7.15 6.94 1l2zA1 TYR 61 HE2 -0.09 -0.07 -0.07 -0.04 6.85 6.58 1l2zA1 THR 62 H 0.16 0.38 0.09 -0.55 8.28 8.37 1l2zA1 THR 62 HA 0.12 0.10 0.32 -0.75 4.39 4.17 1l2zA1 THR 62 HB 0.06 -0.02 0.04 -0.04 4.32 4.36 1l2zA1 THR 62 HG23 0.12 -0.03 -0.06 -0.04 1.22 1.21