============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 23 0.840 11.734 -3.982 6.808 -99.200 -91.000 PHE 26 1.000 -0.664 -3.196 7.707 -99.200 -91.000 TRP 31 1.040 3.999 -4.480 0.232 -99.200 -91.000 TRP6 31 1.020 2.526 -4.503 2.075 -99.200 -91.000 HIS 32 0.900 12.198 -4.319 -0.491 -99.200 -91.000 PHE 36 1.000 3.464 0.326 1.799 -99.200 -91.000 PHE 50 1.000 0.368 1.243 4.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4lA12 GLY 1 HA2 -0.01 -0.02 0.09 -0.51 4.01 3.56 1x4lA12 GLY 1 HA3 -0.01 0.00 0.18 -0.51 4.01 3.67 1x4lA12 SER 2 H -0.01 0.14 0.04 -0.55 8.46 8.09 1x4lA12 SER 2 HA -0.01 0.06 0.51 -0.75 4.49 4.30 1x4lA12 SER 2 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.90 1x4lA12 SER 2 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 1x4lA12 SER 3 H -0.01 0.35 0.19 -0.55 8.46 8.44 1x4lA12 SER 3 HA -0.02 0.00 0.58 -0.75 4.49 4.30 1x4lA12 SER 3 HB2 -0.02 0.12 -0.19 -0.04 3.95 3.81 1x4lA12 SER 3 HB3 -0.02 -0.04 -0.14 -0.04 3.93 3.68 1x4lA12 GLY 4 H -0.02 0.12 0.09 -0.55 8.43 8.07 1x4lA12 GLY 4 HA2 -0.02 0.14 0.53 -0.51 4.01 4.15 1x4lA12 GLY 4 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 1x4lA12 SER 5 H -0.03 0.03 -0.06 -0.55 8.46 7.85 1x4lA12 SER 5 HA -0.05 0.04 0.42 -0.75 4.49 4.15 1x4lA12 SER 5 HB2 -0.06 -0.00 -0.01 -0.04 3.95 3.84 1x4lA12 SER 5 HB3 -0.04 -0.00 0.08 -0.04 3.93 3.92 1x4lA12 SER 6 H -0.06 0.27 0.29 -0.55 8.46 8.42 1x4lA12 SER 6 HA -0.05 0.13 0.24 -0.75 4.49 4.05 1x4lA12 SER 6 HB2 -0.06 0.08 0.11 -0.04 3.95 4.04 1x4lA12 SER 6 HB3 -0.10 -0.07 0.10 -0.04 3.93 3.82 1x4lA12 GLY 7 H -0.12 0.05 -0.07 -0.55 8.43 7.74 1x4lA12 GLY 7 HA2 -0.16 -0.04 0.22 -0.51 4.01 3.52 1x4lA12 GLY 7 HA3 -0.13 0.25 0.57 -0.51 4.01 4.19 1x4lA12 CYS 8 H -0.20 0.58 0.18 -0.55 8.50 8.51 1x4lA12 CYS 8 HA -0.43 0.04 0.14 -0.75 4.58 3.58 1x4lA12 CYS 8 HB2 -0.73 -0.00 -0.09 -0.04 2.97 2.11 1x4lA12 CYS 8 HB3 -0.29 0.22 0.10 -0.04 2.97 2.95 1x4lA12 ALA 9 H -0.71 0.40 0.36 -0.55 8.40 7.90 1x4lA12 ALA 9 HA -0.15 0.10 0.26 -0.75 4.34 3.80 1x4lA12 ALA 9 HB3 -0.39 0.03 0.15 -0.04 1.41 1.15 1x4lA12 GLY 10 H 0.01 -0.05 -0.53 -0.55 8.43 7.32 1x4lA12 GLY 10 HA2 0.30 0.15 0.40 -0.51 4.01 4.34 1x4lA12 GLY 10 HA3 0.32 -0.16 0.32 -0.51 4.01 3.98 1x4lA12 CYS 11 H 0.11 -0.04 0.02 -0.55 8.50 8.05 1x4lA12 CYS 11 HA 0.07 0.19 0.56 -0.75 4.58 4.64 1x4lA12 CYS 11 HB2 0.07 0.08 0.15 -0.04 2.97 3.23 1x4lA12 CYS 11 HB3 0.11 -0.06 0.08 -0.04 2.97 3.06 1x4lA12 THR 12 H 0.02 0.19 -1.23 -0.55 8.28 6.72 1x4lA12 THR 12 HA -0.03 0.02 0.07 -0.75 4.39 3.70 1x4lA12 THR 12 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1x4lA12 THR 12 HG23 0.01 0.04 -0.00 -0.04 1.22 1.23 1x4lA12 ASN 13 H -0.03 0.08 -0.39 -0.55 8.53 7.65 1x4lA12 ASN 13 HA -0.01 0.25 0.87 -0.75 4.76 5.12 1x4lA12 ASN 13 HB2 0.07 -0.21 -0.08 -0.04 2.88 2.61 1x4lA12 ASN 13 HB3 0.04 0.03 0.03 -0.04 2.79 2.84 1x4lA12 ASN 13 HD21 0.00 0.00 0.17 -0.04 7.03 7.17 1x4lA12 ASN 13 HD22 0.01 -0.08 0.03 -0.04 7.74 7.67 1x4lA12 PRO 14 HA -0.08 0.02 0.40 -0.51 4.44 4.27 1x4lA12 PRO 14 HB2 -0.04 -0.01 -0.11 -0.04 2.28 2.08 1x4lA12 PRO 14 HB3 -0.04 0.13 0.01 -0.04 2.02 2.07 1x4lA12 PRO 14 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 1x4lA12 PRO 14 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1x4lA12 PRO 14 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 1x4lA12 PRO 14 HD3 -0.02 0.25 0.17 -0.04 3.65 4.01 1x4lA12 ILE 15 H -0.14 0.12 0.14 -0.55 8.25 7.82 1x4lA12 ILE 15 HA 0.06 0.10 0.71 -0.75 4.18 4.29 1x4lA12 ILE 15 HB -0.42 0.04 0.17 -0.04 1.89 1.64 1x4lA12 ILE 15 HG12 -0.49 -0.03 -0.08 -0.04 1.49 0.86 1x4lA12 ILE 15 HG13 -0.25 -0.12 0.04 -0.04 1.21 0.84 1x4lA12 ILE 15 HG23 -0.44 -0.00 -0.09 -0.04 0.93 0.36 1x4lA12 ILE 15 HD13 -0.30 0.01 -0.17 -0.04 0.88 0.37 1x4lA12 SER 16 H -0.02 0.34 0.17 -0.55 8.46 8.41 1x4lA12 SER 16 HA -0.08 0.06 0.42 -0.75 4.49 4.14 1x4lA12 SER 16 HB2 -0.07 0.17 -0.18 -0.04 3.95 3.82 1x4lA12 SER 16 HB3 -0.04 0.00 -0.19 -0.04 3.93 3.66 1x4lA12 GLY 17 H -0.02 0.28 0.02 -0.55 8.43 8.16 1x4lA12 GLY 17 HA2 -0.01 0.06 0.31 -0.51 4.01 3.85 1x4lA12 GLY 17 HA3 -0.01 0.04 0.68 -0.51 4.01 4.20 1x4lA12 LEU 18 H -0.00 0.07 0.04 -0.55 8.37 7.93 1x4lA12 LEU 18 HA 0.00 0.08 0.35 -0.75 4.35 4.03 1x4lA12 LEU 18 HB2 0.00 0.02 0.10 -0.04 1.64 1.73 1x4lA12 LEU 18 HB3 0.02 -0.06 -0.13 -0.04 1.64 1.43 1x4lA12 LEU 18 HG 0.01 -0.12 0.09 -0.04 1.64 1.58 1x4lA12 LEU 18 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 1x4lA12 LEU 18 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 1x4lA12 GLY 19 H 0.01 0.09 0.13 -0.55 8.43 8.11 1x4lA12 GLY 19 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1x4lA12 GLY 19 HA3 0.02 -0.00 0.36 -0.51 4.01 3.87 1x4lA12 GLY 20 H 0.03 0.03 -0.26 -0.55 8.43 7.69 1x4lA12 GLY 20 HA2 0.07 0.20 0.72 -0.51 4.01 4.49 1x4lA12 GLY 20 HA3 0.05 0.03 0.28 -0.51 4.01 3.87 1x4lA12 THR 21 H 0.11 0.21 -0.05 -0.55 8.28 8.00 1x4lA12 THR 21 HA 0.08 0.05 0.42 -0.75 4.39 4.19 1x4lA12 THR 21 HB 0.22 0.05 0.03 -0.04 4.32 4.57 1x4lA12 THR 21 HG23 0.13 -0.02 -0.00 -0.04 1.22 1.29 1x4lA12 LYS 22 H 0.09 0.10 0.14 -0.55 8.42 8.18 1x4lA12 LYS 22 HA -0.00 0.25 0.57 -0.75 4.32 4.37 1x4lA12 LYS 22 HB2 0.05 -0.09 0.13 -0.04 1.87 1.92 1x4lA12 LYS 22 HB3 0.01 0.03 0.20 -0.04 1.79 2.00 1x4lA12 LYS 22 HG2 0.02 0.10 0.00 -0.04 1.46 1.54 1x4lA12 LYS 22 HG3 0.03 -0.04 0.06 -0.04 1.46 1.48 1x4lA12 LYS 22 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 1x4lA12 LYS 22 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1x4lA12 LYS 22 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1x4lA12 LYS 22 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1x4lA12 TYR 23 H 0.34 0.04 -0.94 -0.55 8.29 7.17 1x4lA12 TYR 23 HA 0.12 -0.25 0.39 -0.75 4.56 4.07 1x4lA12 TYR 23 HB2 0.08 0.19 0.18 -0.04 3.06 3.47 1x4lA12 TYR 23 HB3 0.18 -0.11 0.04 -0.04 2.98 3.04 1x4lA12 TYR 23 HD2 -0.01 0.08 -0.18 -0.04 7.15 7.00 1x4lA12 TYR 23 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 1x4lA12 ILE 24 H 0.10 0.29 0.06 -0.55 8.25 8.15 1x4lA12 ILE 24 HA -0.22 0.18 0.65 -0.75 4.18 4.04 1x4lA12 ILE 24 HB -0.30 -0.19 -0.05 -0.04 1.89 1.31 1x4lA12 ILE 24 HG12 -0.03 -0.16 -0.39 -0.04 1.49 0.86 1x4lA12 ILE 24 HG13 -0.49 -0.01 -0.18 -0.04 1.21 0.49 1x4lA12 ILE 24 HG23 -0.99 0.02 -0.16 -0.04 0.93 -0.24 1x4lA12 ILE 24 HD13 -0.07 0.03 -0.07 -0.04 0.88 0.72 1x4lA12 SER 25 H -0.15 0.24 0.15 -0.55 8.46 8.15 1x4lA12 SER 25 HA 0.06 0.13 1.00 -0.75 4.49 4.93 1x4lA12 SER 25 HB2 0.02 0.11 -0.04 -0.04 3.95 4.00 1x4lA12 SER 25 HB3 -0.12 -0.00 -0.11 -0.04 3.93 3.65 1x4lA12 PHE 26 H 0.16 0.55 0.20 -0.55 8.34 8.70 1x4lA12 PHE 26 HA 0.15 0.20 0.86 -0.75 4.62 5.08 1x4lA12 PHE 26 HB2 0.46 -0.05 -0.20 -0.04 3.15 3.32 1x4lA12 PHE 26 HB3 0.22 -0.02 -0.06 -0.04 3.06 3.16 1x4lA12 PHE 26 HD2 0.37 -0.03 -0.00 -0.04 7.28 7.57 1x4lA12 PHE 26 HE2 0.14 0.05 -0.02 -0.04 7.38 7.51 1x4lA12 PHE 26 HZ 0.12 0.04 -0.04 -0.04 7.32 7.40 1x4lA12 GLU 27 H -1.41 0.12 0.10 -0.55 8.60 6.86 1x4lA12 GLU 27 HA -0.21 0.07 0.34 -0.75 4.29 3.74 1x4lA12 GLU 27 HB2 -0.08 -0.12 0.13 -0.04 2.09 1.98 1x4lA12 GLU 27 HB3 -0.10 0.06 0.03 -0.04 1.99 1.93 1x4lA12 GLU 27 HG2 -0.44 0.03 0.09 -0.04 2.34 1.98 1x4lA12 GLU 27 HG3 -1.09 -0.02 0.10 -0.04 2.34 1.29 1x4lA12 GLU 28 H 0.17 -0.16 -0.19 -0.55 8.60 7.87 1x4lA12 GLU 28 HA 0.00 0.24 0.92 -0.75 4.29 4.70 1x4lA12 GLU 28 HB2 0.07 -0.08 0.05 -0.04 2.09 2.09 1x4lA12 GLU 28 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1x4lA12 GLU 28 HG2 0.00 0.16 -0.08 -0.04 2.34 2.39 1x4lA12 GLU 28 HG3 0.03 -0.07 -0.22 -0.04 2.34 2.04 1x4lA12 ARG 29 H 0.17 -0.12 0.06 -0.55 8.46 8.01 1x4lA12 ARG 29 HA -0.27 0.17 0.56 -0.75 4.34 4.04 1x4lA12 ARG 29 HB2 0.08 -0.07 0.04 -0.04 1.90 1.92 1x4lA12 ARG 29 HB3 -1.08 0.01 0.09 -0.04 1.80 0.79 1x4lA12 ARG 29 HG2 -0.12 0.07 0.04 -0.04 1.67 1.62 1x4lA12 ARG 29 HG3 0.08 -0.03 0.02 -0.04 1.67 1.70 1x4lA12 ARG 29 HD2 0.31 -0.01 -0.06 -0.04 3.22 3.42 1x4lA12 ARG 29 HD3 0.12 -0.01 0.00 -0.04 3.22 3.29 1x4lA12 GLN 30 H -1.03 0.19 0.30 -0.55 8.47 7.38 1x4lA12 GLN 30 HA -0.28 0.12 0.68 -0.75 4.36 4.13 1x4lA12 GLN 30 HB2 -0.30 -0.03 -0.16 -0.04 2.15 1.63 1x4lA12 GLN 30 HB3 -0.01 0.15 0.20 -0.04 2.02 2.32 1x4lA12 GLN 30 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1x4lA12 GLN 30 HG3 -0.16 -0.00 -0.82 -0.04 2.39 1.36 1x4lA12 GLN 30 HE21 0.08 0.02 -0.07 -0.04 6.97 6.96 1x4lA12 GLN 30 HE22 -0.12 -0.00 -0.04 -0.04 7.69 7.48 1x4lA12 TRP 31 H 0.02 0.92 0.36 -0.55 7.97 8.72 1x4lA12 TRP 31 HA -0.14 -0.04 0.58 -0.75 4.62 4.26 1x4lA12 TRP 31 HB2 -0.24 0.04 -0.10 -0.04 3.23 2.89 1x4lA12 TRP 31 HB3 0.12 -0.15 0.11 -0.04 3.23 3.27 1x4lA12 TRP 31 HD1 0.05 -0.10 -0.00 -0.04 7.22 7.12 1x4lA12 TRP 31 HE1 0.02 0.10 -0.11 -0.04 10.20 10.16 1x4lA12 TRP 31 HE3 -0.48 -0.01 -0.41 -0.04 7.59 6.66 1x4lA12 TRP 31 HZ2 0.00 0.05 -0.09 -0.04 7.44 7.37 1x4lA12 TRP 31 HZ3 -0.12 0.03 -0.30 -0.04 7.13 6.71 1x4lA12 TRP 31 HH2 -0.07 0.02 -0.13 -0.04 7.19 6.97 1x4lA12 HIS 32 H 0.33 0.10 0.21 -0.55 8.41 8.50 1x4lA12 HIS 32 HA 0.16 0.22 1.04 -0.75 4.63 5.30 1x4lA12 HIS 32 HB2 0.13 -0.08 0.19 -0.04 3.26 3.46 1x4lA12 HIS 32 HB3 0.10 -0.01 0.14 -0.04 3.20 3.39 1x4lA12 HIS 32 HD2 0.12 -0.02 0.06 -0.04 6.97 7.09 1x4lA12 HIS 32 HE1 -0.01 0.17 -0.11 -0.04 7.75 7.76 1x4lA12 ASN 33 H 0.22 0.19 0.11 -0.55 8.53 8.50 1x4lA12 ASN 33 HA 0.13 0.12 0.33 -0.75 4.76 4.58 1x4lA12 ASN 33 HB2 0.09 -0.08 0.09 -0.04 2.88 2.93 1x4lA12 ASN 33 HB3 0.07 0.09 -0.02 -0.04 2.79 2.89 1x4lA12 ASN 33 HD21 0.12 -0.28 -0.28 -0.04 7.03 6.54 1x4lA12 ASN 33 HD22 0.05 0.37 -0.06 -0.04 7.74 8.06 1x4lA12 ASP 34 H 0.17 -0.19 -0.60 -0.55 8.40 7.23 1x4lA12 ASP 34 HA 0.07 0.28 0.82 -0.75 4.63 5.05 1x4lA12 ASP 34 HB2 0.05 0.02 -0.04 -0.04 2.71 2.70 1x4lA12 ASP 34 HB3 0.08 -0.12 0.05 -0.04 2.70 2.68 1x4lA12 CYS 35 H 0.21 -0.09 0.01 -0.55 8.50 8.08 1x4lA12 CYS 35 HA 0.12 0.17 0.33 -0.75 4.58 4.44 1x4lA12 CYS 35 HB2 0.30 -0.36 0.23 -0.04 2.97 3.10 1x4lA12 CYS 35 HB3 0.26 0.02 0.11 -0.04 2.97 3.31 1x4lA12 PHE 36 H 0.29 0.45 -0.22 -0.55 8.34 8.31 1x4lA12 PHE 36 HA -0.39 0.01 0.35 -0.75 4.62 3.84 1x4lA12 PHE 36 HB2 0.05 -0.08 -0.00 -0.04 3.15 3.08 1x4lA12 PHE 36 HB3 -0.09 -0.02 0.10 -0.04 3.06 3.00 1x4lA12 PHE 36 HD2 -0.74 -0.04 -0.13 -0.04 7.28 6.33 1x4lA12 PHE 36 HE2 -1.42 0.04 -0.21 -0.04 7.38 5.75 1x4lA12 PHE 36 HZ -4.07 0.07 -0.15 -0.04 7.32 3.13 1x4lA12 ASN 37 H -0.35 0.35 0.40 -0.55 8.53 8.39 1x4lA12 ASN 37 HA -0.34 0.10 0.73 -0.75 4.76 4.50 1x4lA12 ASN 37 HB2 -0.13 -0.11 -0.31 -0.04 2.88 2.28 1x4lA12 ASN 37 HB3 -0.11 0.01 -0.36 -0.04 2.79 2.30 1x4lA12 ASN 37 HD21 -0.01 0.13 -0.20 -0.04 7.03 6.91 1x4lA12 ASN 37 HD22 0.02 -0.19 -0.01 -0.04 7.74 7.51 1x4lA12 CYS 38 H -0.24 0.50 0.15 -0.55 8.50 8.36 1x4lA12 CYS 38 HA -0.27 0.06 0.21 -0.75 4.58 3.82 1x4lA12 CYS 38 HB2 -0.15 0.19 0.18 -0.04 2.97 3.14 1x4lA12 CYS 38 HB3 -0.12 -0.24 0.16 -0.04 2.97 2.73 1x4lA12 LYS 39 H -0.13 0.05 0.33 -0.55 8.42 8.13 1x4lA12 LYS 39 HA -0.07 0.32 0.89 -0.75 4.32 4.71 1x4lA12 LYS 39 HB2 -0.09 0.13 0.22 -0.04 1.87 2.09 1x4lA12 LYS 39 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 1x4lA12 LYS 39 HG2 -0.03 0.08 0.16 -0.04 1.46 1.64 1x4lA12 LYS 39 HG3 -0.02 -0.05 0.10 -0.04 1.46 1.45 1x4lA12 LYS 39 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 1x4lA12 LYS 39 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1x4lA12 LYS 39 HE2 0.01 0.03 0.06 -0.04 2.99 3.05 1x4lA12 LYS 39 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1x4lA12 LYS 40 H -0.07 -0.23 0.16 -0.55 8.42 7.72 1x4lA12 LYS 40 HA -0.03 0.32 0.82 -0.75 4.32 4.67 1x4lA12 LYS 40 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 1x4lA12 LYS 40 HB3 -0.04 -0.12 0.15 -0.04 1.79 1.73 1x4lA12 LYS 40 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.41 1x4lA12 LYS 40 HG3 -0.02 0.07 0.03 -0.04 1.46 1.49 1x4lA12 LYS 40 HD2 -0.03 -0.08 0.01 -0.04 1.69 1.55 1x4lA12 LYS 40 HD3 -0.02 0.07 -0.01 -0.04 1.68 1.67 1x4lA12 LYS 40 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.81 1x4lA12 LYS 40 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 1x4lA12 CYS 41 H -0.06 -0.14 0.12 -0.55 8.50 7.87 1x4lA12 CYS 41 HA -0.03 0.31 0.70 -0.75 4.58 4.80 1x4lA12 CYS 41 HB2 -0.04 0.12 0.04 -0.04 2.97 3.05 1x4lA12 CYS 41 HB3 -0.04 0.01 0.03 -0.04 2.97 2.93 1x4lA12 SER 42 H -0.07 -0.25 -0.37 -0.55 8.46 7.22 1x4lA12 SER 42 HA -0.10 0.33 0.06 -0.75 4.49 4.03 1x4lA12 SER 42 HB2 -0.05 0.03 0.02 -0.04 3.95 3.91 1x4lA12 SER 42 HB3 -0.04 0.02 -0.39 -0.04 3.93 3.47 1x4lA12 LEU 43 H -0.11 -0.18 -0.03 -0.55 8.37 7.51 1x4lA12 LEU 43 HA -0.06 0.30 0.83 -0.75 4.35 4.67 1x4lA12 LEU 43 HB2 -0.05 0.08 -0.09 -0.04 1.64 1.54 1x4lA12 LEU 43 HB3 -0.08 -0.19 0.01 -0.04 1.64 1.33 1x4lA12 LEU 43 HG -0.05 0.23 -0.17 -0.04 1.64 1.61 1x4lA12 LEU 43 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1x4lA12 LEU 43 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.75 1x4lA12 SER 44 H -0.05 0.16 0.13 -0.55 8.46 8.16 1x4lA12 SER 44 HA -0.08 0.16 0.46 -0.75 4.49 4.28 1x4lA12 SER 44 HB2 -0.01 0.04 0.15 -0.04 3.95 4.09 1x4lA12 SER 44 HB3 -0.02 -0.04 0.16 -0.04 3.93 4.00 1x4lA12 LEU 45 H -0.20 0.51 0.35 -0.55 8.37 8.48 1x4lA12 LEU 45 HA -0.10 0.12 0.73 -0.75 4.35 4.34 1x4lA12 LEU 45 HB2 -1.21 0.08 -0.16 -0.04 1.64 0.31 1x4lA12 LEU 45 HB3 -0.51 -0.07 -0.10 -0.04 1.64 0.93 1x4lA12 LEU 45 HG -0.40 0.13 -0.12 -0.04 1.64 1.21 1x4lA12 LEU 45 HD13 -0.81 -0.01 -0.37 -0.04 0.93 -0.30 1x4lA12 LEU 45 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.56 1x4lA12 VAL 46 H 0.10 0.19 0.10 -0.55 8.24 8.07 1x4lA12 VAL 46 HA 0.34 -0.08 0.35 -0.75 4.13 3.98 1x4lA12 VAL 46 HB 0.20 -0.02 0.14 -0.04 2.12 2.41 1x4lA12 VAL 46 HG13 0.08 0.02 0.10 -0.04 0.97 1.13 1x4lA12 VAL 46 HG23 0.08 0.00 -0.12 -0.04 0.95 0.88 1x4lA12 GLY 47 H 0.20 0.05 0.23 -0.55 8.43 8.37 1x4lA12 GLY 47 HA2 0.11 -0.01 0.37 -0.51 4.01 3.97 1x4lA12 GLY 47 HA3 0.08 0.09 0.60 -0.51 4.01 4.27 1x4lA12 ARG 48 H 0.25 0.11 0.16 -0.55 8.46 8.43 1x4lA12 ARG 48 HA 0.07 0.18 0.81 -0.75 4.34 4.65 1x4lA12 ARG 48 HB2 0.10 0.01 0.07 -0.04 1.90 2.04 1x4lA12 ARG 48 HB3 0.04 -0.20 0.14 -0.04 1.80 1.74 1x4lA12 ARG 48 HG2 0.04 0.12 -0.26 -0.04 1.67 1.53 1x4lA12 ARG 48 HG3 0.06 0.16 -0.59 -0.04 1.67 1.26 1x4lA12 ARG 48 HD2 0.00 0.15 -0.05 -0.04 3.22 3.28 1x4lA12 ARG 48 HD3 -0.01 -0.15 0.02 -0.04 3.22 3.05 1x4lA12 GLY 49 H 0.02 0.14 0.10 -0.55 8.43 8.15 1x4lA12 GLY 49 HA2 -0.11 0.21 0.76 -0.51 4.01 4.36 1x4lA12 GLY 49 HA3 -0.05 0.01 0.41 -0.51 4.01 3.87 1x4lA12 PHE 50 H 0.16 0.26 -0.37 -0.55 8.34 7.83 1x4lA12 PHE 50 HA -0.12 -0.05 0.47 -0.75 4.62 4.16 1x4lA12 PHE 50 HB2 -0.32 0.03 0.07 -0.04 3.15 2.90 1x4lA12 PHE 50 HB3 -0.27 -0.07 0.00 -0.04 3.06 2.68 1x4lA12 PHE 50 HD2 -0.02 0.16 -0.14 -0.04 7.28 7.25 1x4lA12 PHE 50 HE2 -0.28 -0.01 -0.08 -0.04 7.38 6.97 1x4lA12 PHE 50 HZ 0.35 0.02 -0.09 -0.04 7.32 7.55 1x4lA12 LEU 51 H 0.01 0.58 0.32 -0.55 8.37 8.73 1x4lA12 LEU 51 HA -0.07 0.28 0.79 -0.75 4.35 4.60 1x4lA12 LEU 51 HB2 -0.03 -0.16 -0.05 -0.04 1.64 1.37 1x4lA12 LEU 51 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 1x4lA12 LEU 51 HG -0.04 0.18 -0.21 -0.04 1.64 1.53 1x4lA12 LEU 51 HD13 -0.03 -0.00 -0.47 -0.04 0.93 0.38 1x4lA12 LEU 51 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 1x4lA12 THR 52 H 0.01 0.21 0.05 -0.55 8.28 8.01 1x4lA12 THR 52 HA 0.00 0.13 0.95 -0.75 4.39 4.72 1x4lA12 THR 52 HB 0.13 0.10 0.02 -0.04 4.32 4.53 1x4lA12 THR 52 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 1x4lA12 GLU 53 H 0.01 0.32 0.29 -0.55 8.60 8.68 1x4lA12 GLU 53 HA 0.02 0.09 0.57 -0.75 4.29 4.21 1x4lA12 GLU 53 HB2 -0.01 -0.12 -0.16 -0.04 2.09 1.76 1x4lA12 GLU 53 HB3 0.01 -0.12 -0.09 -0.04 1.99 1.75 1x4lA12 GLU 53 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.23 1x4lA12 GLU 53 HG3 0.01 -0.16 0.10 -0.04 2.34 2.25 1x4lA12 ARG 54 H 0.03 0.10 0.13 -0.55 8.46 8.16 1x4lA12 ARG 54 HA 0.04 0.09 0.36 -0.75 4.34 4.08 1x4lA12 ARG 54 HB2 0.03 -0.15 0.16 -0.04 1.90 1.89 1x4lA12 ARG 54 HB3 0.03 0.08 0.05 -0.04 1.80 1.92 1x4lA12 ARG 54 HG2 0.02 0.05 0.08 -0.04 1.67 1.79 1x4lA12 ARG 54 HG3 0.02 -0.04 0.15 -0.04 1.67 1.76 1x4lA12 ARG 54 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1x4lA12 ARG 54 HD3 0.02 0.04 0.03 -0.04 3.22 3.26 1x4lA12 ASP 55 H 0.04 0.03 -0.11 -0.55 8.40 7.81 1x4lA12 ASP 55 HA 0.07 0.26 0.88 -0.75 4.63 5.09 1x4lA12 ASP 55 HB2 0.04 -0.03 0.06 -0.04 2.71 2.74 1x4lA12 ASP 55 HB3 0.05 0.03 0.19 -0.04 2.70 2.92 1x4lA12 ASP 56 H 0.05 0.29 -0.40 -0.55 8.40 7.79 1x4lA12 ASP 56 HA 0.08 0.17 0.53 -0.75 4.63 4.66 1x4lA12 ASP 56 HB2 0.01 -0.11 -0.14 -0.04 2.71 2.43 1x4lA12 ASP 56 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1x4lA12 ILE 57 H -0.07 0.22 0.15 -0.55 8.25 8.00 1x4lA12 ILE 57 HA -0.08 0.09 0.91 -0.75 4.18 4.35 1x4lA12 ILE 57 HB -0.36 0.05 0.06 -0.04 1.89 1.61 1x4lA12 ILE 57 HG12 -0.37 0.02 -0.00 -0.04 1.49 1.09 1x4lA12 ILE 57 HG13 -0.37 -0.07 -0.14 -0.04 1.21 0.58 1x4lA12 ILE 57 HG23 -0.27 0.03 -0.12 -0.04 0.93 0.53 1x4lA12 ILE 57 HD13 -1.21 -0.01 -0.20 -0.04 0.88 -0.57 1x4lA12 LEU 58 H -0.10 0.38 0.14 -0.55 8.37 8.25 1x4lA12 LEU 58 HA -0.13 -0.11 0.77 -0.75 4.35 4.13 1x4lA12 LEU 58 HB2 -0.05 0.07 -0.10 -0.04 1.64 1.52 1x4lA12 LEU 58 HB3 -0.06 -0.11 0.13 -0.04 1.64 1.56 1x4lA12 LEU 58 HG -0.06 -0.04 -0.96 -0.04 1.64 0.54 1x4lA12 LEU 58 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.72 1x4lA12 LEU 58 HD23 -0.05 -0.05 0.04 -0.04 0.89 0.79 1x4lA12 CYS 59 H -0.09 0.02 0.24 -0.55 8.50 8.13 1x4lA12 CYS 59 HA -0.06 0.31 0.84 -0.75 4.58 4.91 1x4lA12 CYS 59 HB2 -0.06 0.18 0.10 -0.04 2.97 3.16 1x4lA12 CYS 59 HB3 -0.11 0.03 0.06 -0.04 2.97 2.91 1x4lA12 PRO 60 HA -0.03 0.15 0.31 -0.51 4.44 4.36 1x4lA12 PRO 60 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.23 1x4lA12 PRO 60 HB3 -0.02 0.12 0.10 -0.04 2.02 2.17 1x4lA12 PRO 60 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1x4lA12 PRO 60 HG3 -0.02 0.36 0.04 -0.04 2.03 2.36 1x4lA12 PRO 60 HD2 -0.03 0.09 0.14 -0.04 3.68 3.85 1x4lA12 PRO 60 HD3 -0.02 0.18 -0.02 -0.04 3.65 3.76 1x4lA12 ASP 61 H -0.03 0.02 -0.48 -0.55 8.40 7.36 1x4lA12 ASP 61 HA -0.02 0.18 0.46 -0.75 4.63 4.49 1x4lA12 ASP 61 HB2 -0.02 0.09 0.04 -0.04 2.71 2.79 1x4lA12 ASP 61 HB3 -0.03 -0.12 0.07 -0.04 2.70 2.58 1x4lA12 CYS 62 H -0.04 -0.03 -0.02 -0.55 8.50 7.86 1x4lA12 CYS 62 HA -0.03 0.15 0.46 -0.75 4.58 4.42 1x4lA12 CYS 62 HB2 -0.05 -0.17 0.22 -0.04 2.97 2.93 1x4lA12 CYS 62 HB3 -0.03 0.09 0.04 -0.04 2.97 3.03 1x4lA12 GLY 63 H -0.03 0.66 -0.06 -0.55 8.43 8.45 1x4lA12 GLY 63 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 1x4lA12 GLY 63 HA3 -0.02 0.02 0.13 -0.51 4.01 3.63 1x4lA12 LYS 64 H -0.02 0.23 -0.51 -0.55 8.42 7.56 1x4lA12 LYS 64 HA -0.01 -0.08 0.36 -0.75 4.32 3.84 1x4lA12 LYS 64 HB2 -0.02 0.23 0.27 -0.04 1.87 2.32 1x4lA12 LYS 64 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1x4lA12 LYS 64 HG2 -0.01 -0.13 -0.02 -0.04 1.46 1.25 1x4lA12 LYS 64 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1x4lA12 LYS 64 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1x4lA12 LYS 64 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1x4lA12 LYS 64 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1x4lA12 LYS 64 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1x4lA12 ASP 65 H -0.01 0.17 -0.28 -0.55 8.40 7.73 1x4lA12 ASP 65 HA -0.01 -0.05 0.19 -0.75 4.63 4.01 1x4lA12 ASP 65 HB2 -0.01 -0.06 -0.07 -0.04 2.71 2.54 1x4lA12 ASP 65 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.69 1x4lA12 ILE 66 H -0.01 0.20 -0.36 -0.55 8.25 7.53 1x4lA12 ILE 66 HA -0.00 -0.19 0.34 -0.75 4.18 3.57 1x4lA12 ILE 66 HB -0.01 0.17 0.07 -0.04 1.89 2.08 1x4lA12 ILE 66 HG12 -0.01 -0.09 0.04 -0.04 1.49 1.40 1x4lA12 ILE 66 HG13 -0.01 0.07 0.14 -0.04 1.21 1.37 1x4lA12 ILE 66 HG23 -0.00 -0.04 -0.08 -0.04 0.93 0.77 1x4lA12 ILE 66 HD13 -0.01 -0.07 -0.02 -0.04 0.88 0.74 1x4lA12 SER 67 H -0.00 -0.03 0.20 -0.55 8.46 8.09 1x4lA12 SER 67 HA -0.00 -0.08 0.40 -0.75 4.49 4.06 1x4lA12 SER 67 HB2 -0.00 -0.03 0.21 -0.04 3.95 4.10 1x4lA12 SER 67 HB3 0.00 -0.10 0.07 -0.04 3.93 3.86 1x4lA12 GLY 68 H -0.00 0.15 -0.09 -0.55 8.43 7.94 1x4lA12 GLY 68 HA2 -0.00 -0.09 0.37 -0.51 4.01 3.78 1x4lA12 GLY 68 HA3 -0.00 0.01 0.51 -0.51 4.01 4.02 1x4lA12 PRO 69 HA -0.01 0.04 0.11 -0.51 4.44 4.07 1x4lA12 PRO 69 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1x4lA12 PRO 69 HB3 -0.01 -0.05 -0.04 -0.04 2.02 1.88 1x4lA12 PRO 69 HG2 -0.01 0.05 0.08 -0.04 2.03 2.12 1x4lA12 PRO 69 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 1x4lA12 PRO 69 HD2 -0.00 0.08 0.16 -0.04 3.68 3.87 1x4lA12 PRO 69 HD3 -0.01 0.07 0.13 -0.04 3.65 3.80 1x4lA12 SER 70 H -0.01 0.25 0.23 -0.55 8.46 8.38 1x4lA12 SER 70 HA -0.01 -0.02 0.30 -0.75 4.49 4.00 1x4lA12 SER 70 HB2 -0.01 -0.08 -0.06 -0.04 3.95 3.77 1x4lA12 SER 70 HB3 -0.01 0.16 -0.06 -0.04 3.93 3.98 1x4lA12 SER 71 H -0.01 0.38 -0.43 -0.55 8.46 7.85 1x4lA12 SER 71 HA -0.00 0.01 0.19 -0.75 4.49 3.93 1x4lA12 SER 71 HB2 -0.00 0.38 0.16 -0.04 3.95 4.44 1x4lA12 SER 71 HB3 -0.00 -0.11 0.08 -0.04 3.93 3.85 1x4lA12 GLY 72 H -0.01 0.03 -0.28 -0.55 8.43 7.63 1x4lA12 GLY 72 HA2 -0.01 -0.02 0.10 -0.51 4.01 3.58 1x4lA12 GLY 72 HA3 -0.00 0.22 0.41 -0.51 4.01 4.13