============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 4 1.040 16.013 -0.069 0.778 -99.200 -91.000 TRP6 4 1.020 14.745 -0.767 -1.079 -99.200 -91.000 TYR 11 0.840 13.822 7.420 7.688 -99.200 -91.000 TYR 13 0.840 14.363 0.437 6.808 -99.200 -91.000 PHE 30 1.000 11.563 -0.299 1.416 -99.200 -91.000 TRP 37 1.040 8.091 1.187 8.186 -99.200 -91.000 TRP6 37 1.020 9.271 2.467 6.607 -99.200 -91.000 PHE 49 1.000 11.105 5.037 2.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bq8A1 MET 1 HA 0.03 -0.03 0.13 -0.75 4.52 3.89 1bq8A1 MET 1 HB2 0.02 -0.11 -0.11 -0.04 2.15 1.91 1bq8A1 MET 1 HB3 0.06 -0.12 0.04 -0.04 2.03 1.97 1bq8A1 MET 1 HG2 0.03 0.01 0.00 -0.04 2.63 2.63 1bq8A1 MET 1 HG3 0.01 0.02 -0.02 -0.04 2.56 2.53 1bq8A1 MET 1 HE3 0.05 -0.02 -0.11 -0.04 2.10 1.98 1bq8A1 ALA 2 H 0.11 0.02 0.10 -0.55 8.40 8.08 1bq8A1 ALA 2 HA -0.00 0.21 0.53 -0.75 4.34 4.32 1bq8A1 ALA 2 HB3 0.07 -0.00 0.09 -0.04 1.41 1.52 1bq8A1 LYS 3 H -0.07 0.27 0.30 -0.55 8.42 8.36 1bq8A1 LYS 3 HA 0.16 0.23 0.98 -0.75 4.32 4.93 1bq8A1 LYS 3 HB2 -0.03 0.02 0.14 -0.04 1.87 1.96 1bq8A1 LYS 3 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1bq8A1 LYS 3 HG2 -0.02 0.00 0.00 -0.04 1.46 1.40 1bq8A1 LYS 3 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 1bq8A1 LYS 3 HD2 -0.01 -0.02 -0.18 -0.04 1.69 1.44 1bq8A1 LYS 3 HD3 -0.03 0.00 0.02 -0.04 1.68 1.64 1bq8A1 LYS 3 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 1bq8A1 LYS 3 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1bq8A1 TRP 4 H 0.39 0.64 0.31 -0.55 7.97 8.76 1bq8A1 TRP 4 HA 0.01 0.20 1.01 -0.75 4.62 5.08 1bq8A1 TRP 4 HB2 0.22 -0.03 0.06 -0.04 3.23 3.43 1bq8A1 TRP 4 HB3 0.00 0.03 -0.15 -0.04 3.23 3.08 1bq8A1 TRP 4 HD1 0.12 0.09 -0.32 -0.04 7.22 7.07 1bq8A1 TRP 4 HE1 0.07 -0.07 -0.09 -0.04 10.20 10.06 1bq8A1 TRP 4 HE3 -0.49 0.01 -0.48 -0.04 7.59 6.59 1bq8A1 TRP 4 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.36 1bq8A1 TRP 4 HZ3 -0.22 0.13 -0.10 -0.04 7.13 6.90 1bq8A1 TRP 4 HH2 -0.00 0.04 -0.04 -0.04 7.19 7.14 1bq8A1 VAL 5 H 0.16 0.61 0.32 -0.55 8.24 8.78 1bq8A1 VAL 5 HA 0.14 0.26 1.01 -0.75 4.13 4.80 1bq8A1 VAL 5 HB 0.03 -0.02 -0.04 -0.04 2.12 2.05 1bq8A1 VAL 5 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1bq8A1 VAL 5 HG23 0.00 0.07 -0.22 -0.04 0.95 0.76 1bq8A1 CYS 6 H 0.01 0.78 0.19 -0.55 8.50 8.93 1bq8A1 CYS 6 HA -1.14 0.16 0.55 -0.75 4.58 3.40 1bq8A1 CYS 6 HB2 -0.36 0.07 0.08 -0.04 2.97 2.73 1bq8A1 CYS 6 HB3 -0.02 -0.15 0.25 -0.04 2.97 3.01 1bq8A1 LYS 7 H -0.20 0.82 0.39 -0.55 8.42 8.89 1bq8A1 LYS 7 HA -0.05 0.06 0.36 -0.75 4.32 3.94 1bq8A1 LYS 7 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 1bq8A1 LYS 7 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 1bq8A1 LYS 7 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1bq8A1 LYS 7 HG3 -0.02 0.12 0.07 -0.04 1.46 1.59 1bq8A1 LYS 7 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.60 1bq8A1 LYS 7 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1bq8A1 LYS 7 HE2 0.05 0.07 -0.22 -0.04 2.99 2.86 1bq8A1 LYS 7 HE3 0.02 -0.06 0.00 -0.04 2.99 2.91 1bq8A1 ILE 8 H -0.10 -0.02 -0.28 -0.55 8.25 7.30 1bq8A1 ILE 8 HA -0.02 0.18 0.58 -0.75 4.18 4.16 1bq8A1 ILE 8 HB -0.04 -0.14 0.07 -0.04 1.89 1.74 1bq8A1 ILE 8 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 1bq8A1 ILE 8 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 1bq8A1 ILE 8 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.83 1bq8A1 ILE 8 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 1bq8A1 CYS 9 H -0.03 -0.06 -0.04 -0.55 8.50 7.82 1bq8A1 CYS 9 HA 0.01 0.36 1.02 -0.75 4.58 5.21 1bq8A1 CYS 9 HB2 0.03 0.09 0.07 -0.04 2.97 3.12 1bq8A1 CYS 9 HB3 0.00 -0.00 -0.10 -0.04 2.97 2.83 1bq8A1 GLY 10 H 0.00 0.46 0.08 -0.55 8.43 8.43 1bq8A1 GLY 10 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1bq8A1 GLY 10 HA3 0.04 0.15 0.52 -0.51 4.01 4.20 1bq8A1 TYR 11 H 0.19 -0.06 -0.25 -0.55 8.29 7.62 1bq8A1 TYR 11 HA 0.10 0.10 0.47 -0.75 4.56 4.48 1bq8A1 TYR 11 HB2 0.10 0.03 0.07 -0.04 3.06 3.22 1bq8A1 TYR 11 HB3 0.15 -0.15 0.09 -0.04 2.98 3.03 1bq8A1 TYR 11 HD2 0.39 -0.05 -0.12 -0.04 7.15 7.34 1bq8A1 TYR 11 HE2 0.46 0.00 -0.10 -0.04 6.85 7.17 1bq8A1 ILE 12 H -0.41 0.17 0.21 -0.55 8.25 7.67 1bq8A1 ILE 12 HA 0.01 0.31 1.00 -0.75 4.18 4.75 1bq8A1 ILE 12 HB -0.17 -0.04 0.16 -0.04 1.89 1.80 1bq8A1 ILE 12 HG12 -0.05 0.07 0.03 -0.04 1.49 1.50 1bq8A1 ILE 12 HG13 -0.04 -0.02 0.01 -0.04 1.21 1.12 1bq8A1 ILE 12 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.61 1bq8A1 ILE 12 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 1bq8A1 TYR 13 H 0.42 0.54 0.17 -0.55 8.29 8.86 1bq8A1 TYR 13 HA 0.14 0.17 0.76 -0.75 4.56 4.87 1bq8A1 TYR 13 HB2 0.43 -0.00 -0.03 -0.04 3.06 3.42 1bq8A1 TYR 13 HB3 0.24 -0.07 0.10 -0.04 2.98 3.22 1bq8A1 TYR 13 HD2 0.15 -0.05 -0.13 -0.04 7.15 7.07 1bq8A1 TYR 13 HE2 -0.13 -0.02 -0.27 -0.04 6.85 6.40 1bq8A1 ASP 14 H -0.32 0.33 0.10 -0.55 8.40 7.97 1bq8A1 ASP 14 HA -0.09 0.16 0.91 -0.75 4.63 4.86 1bq8A1 ASP 14 HB2 -0.10 0.07 0.05 -0.04 2.71 2.68 1bq8A1 ASP 14 HB3 -0.15 0.02 0.22 -0.04 2.70 2.76 1bq8A1 GLU 15 H -0.04 0.74 0.22 -0.55 8.60 8.98 1bq8A1 GLU 15 HA -0.24 0.14 0.33 -0.75 4.29 3.76 1bq8A1 GLU 15 HB2 0.07 0.03 0.03 -0.04 2.09 2.17 1bq8A1 GLU 15 HB3 0.07 0.00 -0.21 -0.04 1.99 1.81 1bq8A1 GLU 15 HG2 0.33 0.09 0.06 -0.04 2.34 2.77 1bq8A1 GLU 15 HG3 0.34 0.14 0.00 -0.04 2.34 2.78 1bq8A1 ASP 16 H -0.06 0.15 -0.31 -0.55 8.40 7.63 1bq8A1 ASP 16 HA -0.02 0.08 0.52 -0.75 4.63 4.45 1bq8A1 ASP 16 HB2 -0.03 -0.03 -0.02 -0.04 2.71 2.58 1bq8A1 ASP 16 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1bq8A1 ALA 17 H -0.12 0.24 -0.27 -0.55 8.40 7.70 1bq8A1 ALA 17 HA -0.02 0.12 0.79 -0.75 4.34 4.47 1bq8A1 ALA 17 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1bq8A1 GLY 18 H -0.17 0.23 -0.08 -0.55 8.43 7.86 1bq8A1 GLY 18 HA2 0.06 0.02 0.19 -0.51 4.01 3.77 1bq8A1 GLY 18 HA3 0.05 0.11 0.11 -0.51 4.01 3.76 1bq8A1 ASP 19 H 0.14 0.52 -0.05 -0.55 8.40 8.47 1bq8A1 ASP 19 HA 0.23 0.11 0.56 -0.75 4.63 4.77 1bq8A1 ASP 19 HB2 0.57 0.10 -0.25 -0.04 2.71 3.09 1bq8A1 ASP 19 HB3 0.41 -0.01 -0.01 -0.04 2.70 3.05 1bq8A1 PRO 20 HA 0.07 0.00 0.24 -0.51 4.44 4.24 1bq8A1 PRO 20 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1bq8A1 PRO 20 HB3 0.04 0.06 0.10 -0.04 2.02 2.19 1bq8A1 PRO 20 HG2 0.06 -0.05 0.10 -0.04 2.03 2.10 1bq8A1 PRO 20 HG3 0.05 0.09 0.10 -0.04 2.03 2.22 1bq8A1 PRO 20 HD2 0.10 0.11 0.04 -0.04 3.68 3.89 1bq8A1 PRO 20 HD3 0.07 0.32 0.13 -0.04 3.65 4.13 1bq8A1 ASP 21 H 0.08 0.15 -0.19 -0.55 8.40 7.89 1bq8A1 ASP 21 HA 0.04 0.09 0.41 -0.75 4.63 4.42 1bq8A1 ASP 21 HB2 0.05 -0.00 0.01 -0.04 2.71 2.73 1bq8A1 ASP 21 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 1bq8A1 ASN 22 H 0.10 0.34 -0.44 -0.55 8.53 7.98 1bq8A1 ASN 22 HA 0.03 0.18 0.80 -0.75 4.76 5.01 1bq8A1 ASN 22 HB2 0.15 0.01 0.07 -0.04 2.88 3.07 1bq8A1 ASN 22 HB3 -0.00 -0.00 0.16 -0.04 2.79 2.90 1bq8A1 ASN 22 HD21 -0.02 0.03 -0.09 -0.04 7.03 6.91 1bq8A1 ASN 22 HD22 0.06 -0.02 -0.05 -0.04 7.74 7.68 1bq8A1 GLY 23 H 0.06 0.41 -0.17 -0.55 8.43 8.19 1bq8A1 GLY 23 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 1bq8A1 GLY 23 HA3 0.05 0.08 0.42 -0.51 4.01 4.06 1bq8A1 ILE 24 H 0.10 0.33 -0.21 -0.55 8.25 7.92 1bq8A1 ILE 24 HA 0.01 0.18 0.84 -0.75 4.18 4.46 1bq8A1 ILE 24 HB 0.14 -0.15 -0.03 -0.04 1.89 1.81 1bq8A1 ILE 24 HG12 0.20 0.09 -0.39 -0.04 1.49 1.35 1bq8A1 ILE 24 HG13 -0.09 -0.03 -0.14 -0.04 1.21 0.91 1bq8A1 ILE 24 HG23 -0.03 0.03 -0.19 -0.04 0.93 0.69 1bq8A1 ILE 24 HD13 -0.07 0.06 -0.15 -0.04 0.88 0.68 1bq8A1 SER 25 H 0.01 0.17 0.07 -0.55 8.46 8.16 1bq8A1 SER 25 HA 0.03 0.11 0.51 -0.75 4.49 4.38 1bq8A1 SER 25 HB2 0.01 0.11 0.04 -0.04 3.95 4.07 1bq8A1 SER 25 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 1bq8A1 PRO 26 HA 0.00 -0.05 -0.11 -0.51 4.44 3.77 1bq8A1 PRO 26 HB2 0.00 -0.05 0.02 -0.04 2.28 2.22 1bq8A1 PRO 26 HB3 -0.00 0.26 0.05 -0.04 2.02 2.29 1bq8A1 PRO 26 HG2 0.01 -0.03 0.09 -0.04 2.03 2.07 1bq8A1 PRO 26 HG3 0.02 0.21 0.10 -0.04 2.03 2.31 1bq8A1 PRO 26 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1bq8A1 PRO 26 HD3 0.03 0.09 0.24 -0.04 3.65 3.97 1bq8A1 GLY 27 H -0.01 0.44 0.18 -0.55 8.43 8.50 1bq8A1 GLY 27 HA2 0.00 -0.04 0.24 -0.51 4.01 3.70 1bq8A1 GLY 27 HA3 0.00 0.09 0.68 -0.51 4.01 4.28 1bq8A1 THR 28 H 0.02 0.23 -0.01 -0.55 8.28 7.97 1bq8A1 THR 28 HA -0.01 0.04 0.49 -0.75 4.39 4.15 1bq8A1 THR 28 HB 0.02 -0.06 0.03 -0.04 4.32 4.27 1bq8A1 THR 28 HG23 -0.14 0.03 -0.22 -0.04 1.22 0.85 1bq8A1 LYS 29 H -0.01 0.16 0.17 -0.55 8.42 8.18 1bq8A1 LYS 29 HA 0.11 0.05 0.46 -0.75 4.32 4.19 1bq8A1 LYS 29 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.91 1bq8A1 LYS 29 HB3 0.08 -0.10 0.04 -0.04 1.79 1.76 1bq8A1 LYS 29 HG2 0.09 -0.01 0.03 -0.04 1.46 1.53 1bq8A1 LYS 29 HG3 0.03 0.12 0.08 -0.04 1.46 1.66 1bq8A1 LYS 29 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1bq8A1 LYS 29 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 1bq8A1 LYS 29 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1bq8A1 LYS 29 HE3 0.03 0.05 0.02 -0.04 2.99 3.05 1bq8A1 PHE 30 H 0.12 0.12 0.12 -0.55 8.34 8.14 1bq8A1 PHE 30 HA -0.81 0.12 0.22 -0.75 4.62 3.40 1bq8A1 PHE 30 HB2 -1.43 0.01 0.04 -0.04 3.15 1.72 1bq8A1 PHE 30 HB3 -1.21 -0.05 0.03 -0.04 3.06 1.79 1bq8A1 PHE 30 HD2 -1.19 -0.02 -0.18 -0.04 7.28 5.85 1bq8A1 PHE 30 HE2 -0.83 0.00 -0.12 -0.04 7.38 6.39 1bq8A1 PHE 30 HZ -0.23 0.11 0.04 -0.04 7.32 7.19 1bq8A1 GLU 31 H -0.06 0.02 -0.20 -0.55 8.60 7.82 1bq8A1 GLU 31 HA -0.20 0.10 0.41 -0.75 4.29 3.84 1bq8A1 GLU 31 HB2 -0.02 -0.06 -0.03 -0.04 2.09 1.94 1bq8A1 GLU 31 HB3 -0.04 0.06 -0.05 -0.04 1.99 1.92 1bq8A1 GLU 31 HG2 0.08 0.02 -0.00 -0.04 2.34 2.40 1bq8A1 GLU 31 HG3 0.08 0.05 0.01 -0.04 2.34 2.44 1bq8A1 GLU 32 H -0.21 0.21 -0.48 -0.55 8.60 7.57 1bq8A1 GLU 32 HA -0.16 0.11 0.55 -0.75 4.29 4.04 1bq8A1 GLU 32 HB2 -0.14 0.04 -0.00 -0.04 2.09 1.95 1bq8A1 GLU 32 HB3 -0.11 -0.01 0.07 -0.04 1.99 1.89 1bq8A1 GLU 32 HG2 -0.06 -0.11 -0.05 -0.04 2.34 2.08 1bq8A1 GLU 32 HG3 -0.05 -0.00 -0.00 -0.04 2.34 2.24 1bq8A1 LEU 33 H -0.60 0.32 -0.32 -0.55 8.37 7.23 1bq8A1 LEU 33 HA -0.47 0.01 0.42 -0.75 4.35 3.56 1bq8A1 LEU 33 HB2 -1.08 0.11 0.01 -0.04 1.64 0.63 1bq8A1 LEU 33 HB3 -1.06 -0.02 -0.05 -0.04 1.64 0.46 1bq8A1 LEU 33 HG -1.08 0.03 -0.07 -0.04 1.64 0.47 1bq8A1 LEU 33 HD13 -2.87 -0.02 -0.10 -0.04 0.93 -2.11 1bq8A1 LEU 33 HD23 -1.16 -0.01 -0.13 -0.04 0.89 -0.45 1bq8A1 PRO 34 HA -0.09 0.06 0.42 -0.51 4.44 4.32 1bq8A1 PRO 34 HB2 0.03 -0.10 -0.00 -0.04 2.28 2.16 1bq8A1 PRO 34 HB3 -0.02 0.01 0.11 -0.04 2.02 2.07 1bq8A1 PRO 34 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1bq8A1 PRO 34 HG3 -0.05 0.07 0.11 -0.04 2.03 2.12 1bq8A1 PRO 34 HD2 -0.12 0.06 0.17 -0.04 3.68 3.75 1bq8A1 PRO 34 HD3 -0.16 0.21 0.23 -0.04 3.65 3.88 1bq8A1 ASP 35 H -0.06 0.12 0.17 -0.55 8.40 8.09 1bq8A1 ASP 35 HA -0.08 0.16 0.34 -0.75 4.63 4.30 1bq8A1 ASP 35 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.68 1bq8A1 ASP 35 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 1bq8A1 ASP 36 H -0.00 -0.00 -0.33 -0.55 8.40 7.52 1bq8A1 ASP 36 HA 0.01 0.18 0.77 -0.75 4.63 4.83 1bq8A1 ASP 36 HB2 -0.01 0.02 0.13 -0.04 2.71 2.80 1bq8A1 ASP 36 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 1bq8A1 TRP 37 H 0.13 0.49 -0.38 -0.55 7.97 7.66 1bq8A1 TRP 37 HA -0.11 0.02 0.49 -0.75 4.62 4.26 1bq8A1 TRP 37 HB2 -0.20 -0.05 0.05 -0.04 3.23 2.99 1bq8A1 TRP 37 HB3 -0.30 0.12 -0.04 -0.04 3.23 2.97 1bq8A1 TRP 37 HD1 -0.13 0.06 -0.02 -0.04 7.22 7.09 1bq8A1 TRP 37 HE1 -0.07 -0.05 -0.07 -0.04 10.20 9.97 1bq8A1 TRP 37 HE3 -0.40 -0.01 -0.47 -0.04 7.59 6.68 1bq8A1 TRP 37 HZ2 0.07 -0.04 -0.11 -0.04 7.44 7.32 1bq8A1 TRP 37 HZ3 -0.97 -0.06 -0.30 -0.04 7.13 5.77 1bq8A1 TRP 37 HH2 -0.11 -0.11 -0.19 -0.04 7.19 6.74 1bq8A1 VAL 38 H -0.93 0.18 0.11 -0.55 8.24 7.04 1bq8A1 VAL 38 HA -0.30 0.20 0.79 -0.75 4.13 4.07 1bq8A1 VAL 38 HB -0.22 -0.03 -0.34 -0.04 2.12 1.49 1bq8A1 VAL 38 HG13 -0.11 0.03 -0.30 -0.04 0.97 0.56 1bq8A1 VAL 38 HG23 -0.32 0.00 -0.18 -0.04 0.95 0.41 1bq8A1 CYS 39 H -0.13 0.67 0.04 -0.55 8.50 8.54 1bq8A1 CYS 39 HA -0.26 0.12 0.36 -0.75 4.58 4.05 1bq8A1 CYS 39 HB2 0.32 0.16 0.10 -0.04 2.97 3.50 1bq8A1 CYS 39 HB3 -0.03 -0.29 0.18 -0.04 2.97 2.79 1bq8A1 PRO 40 HA -0.30 0.17 0.31 -0.51 4.44 4.10 1bq8A1 PRO 40 HB2 -0.18 0.03 -0.00 -0.04 2.28 2.09 1bq8A1 PRO 40 HB3 -0.19 0.06 0.09 -0.04 2.02 1.94 1bq8A1 PRO 40 HG2 -0.86 -0.02 0.02 -0.04 2.03 1.13 1bq8A1 PRO 40 HG3 -0.21 0.07 0.05 -0.04 2.03 1.89 1bq8A1 PRO 40 HD2 -0.75 -0.03 0.16 -0.04 3.68 3.02 1bq8A1 PRO 40 HD3 -0.43 0.28 0.17 -0.04 3.65 3.62 1bq8A1 ILE 41 H -0.28 -0.10 -0.37 -0.55 8.25 6.95 1bq8A1 ILE 41 HA -0.08 0.25 0.76 -0.75 4.18 4.35 1bq8A1 ILE 41 HB -0.02 -0.15 0.08 -0.04 1.89 1.75 1bq8A1 ILE 41 HG12 -0.31 -0.08 -0.03 -0.04 1.49 1.03 1bq8A1 ILE 41 HG13 0.13 0.02 -0.01 -0.04 1.21 1.31 1bq8A1 ILE 41 HG23 0.02 0.03 -0.09 -0.04 0.93 0.85 1bq8A1 ILE 41 HD13 -0.02 0.04 -0.19 -0.04 0.88 0.68 1bq8A1 CYS 42 H -0.08 -0.11 -0.02 -0.55 8.50 7.75 1bq8A1 CYS 42 HA -0.04 0.35 0.90 -0.75 4.58 5.04 1bq8A1 CYS 42 HB2 -0.02 0.10 0.07 -0.04 2.97 3.07 1bq8A1 CYS 42 HB3 -0.01 -0.00 -0.07 -0.04 2.97 2.84 1bq8A1 GLY 43 H -0.12 0.30 -0.05 -0.55 8.43 8.01 1bq8A1 GLY 43 HA2 -0.15 0.14 0.20 -0.51 4.01 3.69 1bq8A1 GLY 43 HA3 -0.08 0.12 0.39 -0.51 4.01 3.92 1bq8A1 ALA 44 H -0.02 -0.12 -0.21 -0.55 8.40 7.50 1bq8A1 ALA 44 HA 0.02 0.16 0.40 -0.75 4.34 4.16 1bq8A1 ALA 44 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 1bq8A1 PRO 45 HA 0.08 0.28 0.54 -0.51 4.44 4.84 1bq8A1 PRO 45 HB2 0.10 -0.13 0.08 -0.04 2.28 2.29 1bq8A1 PRO 45 HB3 0.05 0.14 0.15 -0.04 2.02 2.31 1bq8A1 PRO 45 HG2 0.08 -0.05 0.05 -0.04 2.03 2.07 1bq8A1 PRO 45 HG3 0.04 0.09 0.09 -0.04 2.03 2.22 1bq8A1 PRO 45 HD2 0.06 0.02 0.21 -0.04 3.68 3.93 1bq8A1 PRO 45 HD3 0.03 0.25 0.22 -0.04 3.65 4.10 1bq8A1 LYS 46 H 0.15 0.37 0.19 -0.55 8.42 8.57 1bq8A1 LYS 46 HA 0.44 0.02 0.29 -0.75 4.32 4.32 1bq8A1 LYS 46 HB2 0.06 0.02 0.13 -0.04 1.87 2.03 1bq8A1 LYS 46 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1bq8A1 LYS 46 HG2 -0.25 -0.11 -0.06 -0.04 1.46 1.00 1bq8A1 LYS 46 HG3 0.11 0.26 0.03 -0.04 1.46 1.81 1bq8A1 LYS 46 HD2 -0.32 0.20 -0.17 -0.04 1.69 1.36 1bq8A1 LYS 46 HD3 -0.18 -0.05 -0.02 -0.04 1.68 1.39 1bq8A1 LYS 46 HE2 -0.63 -0.15 -0.07 -0.04 2.99 2.10 1bq8A1 LYS 46 HE3 -1.64 -0.06 -0.05 -0.04 2.99 1.19 1bq8A1 SER 47 H 0.18 0.08 -0.26 -0.55 8.46 7.90 1bq8A1 SER 47 HA 0.20 0.09 0.38 -0.75 4.49 4.41 1bq8A1 SER 47 HB2 0.11 0.02 0.04 -0.04 3.95 4.08 1bq8A1 SER 47 HB3 0.10 -0.00 0.08 -0.04 3.93 4.07 1bq8A1 GLU 48 H 0.29 0.49 -0.47 -0.55 8.60 8.37 1bq8A1 GLU 48 HA 0.10 0.15 0.60 -0.75 4.29 4.39 1bq8A1 GLU 48 HB2 0.07 0.03 0.03 -0.04 2.09 2.18 1bq8A1 GLU 48 HB3 0.00 -0.13 0.17 -0.04 1.99 1.99 1bq8A1 GLU 48 HG2 0.10 0.01 -0.03 -0.04 2.34 2.39 1bq8A1 GLU 48 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1bq8A1 PHE 49 H 0.49 0.49 -0.33 -0.55 8.34 8.45 1bq8A1 PHE 49 HA 0.17 0.24 0.92 -0.75 4.62 5.21 1bq8A1 PHE 49 HB2 0.09 0.21 0.05 -0.04 3.15 3.46 1bq8A1 PHE 49 HB3 -0.00 -0.08 -0.16 -0.04 3.06 2.77 1bq8A1 PHE 49 HD2 0.34 0.03 -0.31 -0.04 7.28 7.30 1bq8A1 PHE 49 HE2 0.46 0.02 -0.22 -0.04 7.38 7.60 1bq8A1 PHE 49 HZ 0.44 -0.12 -0.09 -0.04 7.32 7.51 1bq8A1 GLU 50 H 0.19 0.53 0.32 -0.55 8.60 9.08 1bq8A1 GLU 50 HA 0.11 0.15 0.87 -0.75 4.29 4.67 1bq8A1 GLU 50 HB2 0.04 0.05 -0.04 -0.04 2.09 2.09 1bq8A1 GLU 50 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1bq8A1 GLU 50 HG2 -0.09 0.09 -0.21 -0.04 2.34 2.10 1bq8A1 GLU 50 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.32 1bq8A1 LYS 51 H -0.41 0.17 0.15 -0.55 8.42 7.77 1bq8A1 LYS 51 HA -1.38 0.06 0.60 -0.75 4.32 2.85 1bq8A1 LYS 51 HB2 -2.13 -0.01 0.10 -0.04 1.87 -0.21 1bq8A1 LYS 51 HB3 -0.68 0.02 0.12 -0.04 1.79 1.21 1bq8A1 LYS 51 HG2 -0.66 0.04 -0.18 -0.04 1.46 0.61 1bq8A1 LYS 51 HG3 -1.74 -0.02 -0.01 -0.04 1.46 -0.35 1bq8A1 LYS 51 HD2 -0.51 -0.02 -0.02 -0.04 1.69 1.10 1bq8A1 LYS 51 HD3 -0.34 0.03 -0.04 -0.04 1.68 1.29 1bq8A1 LYS 51 HE2 -0.18 0.04 -0.04 -0.04 2.99 2.76 1bq8A1 LYS 51 HE3 -0.06 -0.07 -0.02 -0.04 2.99 2.79 1bq8A1 LEU 52 H -0.45 0.73 0.45 -0.55 8.37 8.56 1bq8A1 LEU 52 HA -0.16 0.10 0.59 -0.75 4.35 4.13 1bq8A1 LEU 52 HB2 -0.13 0.01 0.22 -0.04 1.64 1.71 1bq8A1 LEU 52 HB3 -0.09 -0.02 0.09 -0.04 1.64 1.58 1bq8A1 LEU 52 HG -0.07 -0.03 -0.05 -0.04 1.64 1.45 1bq8A1 LEU 52 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1bq8A1 LEU 52 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 1bq8A1 GLU 53 H -0.18 0.61 0.22 -0.55 8.60 8.70 1bq8A1 GLU 53 HA -0.10 0.06 0.55 -0.75 4.29 4.05 1bq8A1 GLU 53 HB2 -0.10 0.01 0.08 -0.04 2.09 2.04 1bq8A1 GLU 53 HB3 -0.16 0.02 -0.17 -0.04 1.99 1.65 1bq8A1 GLU 53 HG2 -0.24 -0.05 -0.19 -0.04 2.34 1.82 1bq8A1 GLU 53 HG3 -0.13 0.09 -0.38 -0.04 2.34 1.88 1bq8A1 ASP 54 H -0.07 0.11 0.05 -0.55 8.40 7.95 1bq8A1 ASP 54 HA -0.06 0.18 0.47 -0.75 4.63 4.47 1bq8A1 ASP 54 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 1bq8A1 ASP 54 HB3 -0.04 0.01 0.10 -0.04 2.70 2.73