============================================================================= 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. TYR 9 0.840 11.874 3.878 -4.169 -99.200 -91.000 TYR 11 0.840 5.737 -4.760 -6.653 -99.200 -91.000 TRP 37 1.040 1.851 -7.600 0.297 -99.200 -91.000 TRP6 37 1.020 3.238 -7.174 -1.612 -99.200 -91.000 TRP 38 1.040 -1.296 0.635 1.621 -99.200 -91.000 TRP6 38 1.020 -0.645 2.925 1.346 -99.200 -91.000 PHE 48 1.000 -4.055 -7.318 -2.573 -99.200 -91.000 TYR 53 0.840 9.137 -1.025 -2.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeyA6 GLY 5 H -0.03 -0.05 -0.06 -0.55 8.43 7.74 1aeyA6 GLY 5 HA2 -0.02 -0.08 0.17 -0.51 4.01 3.57 1aeyA6 GLY 5 HA3 -0.02 -0.03 0.18 -0.51 4.01 3.63 1aeyA6 LYS 6 H -0.03 0.05 0.07 -0.55 8.42 7.95 1aeyA6 LYS 6 HA -0.02 0.18 0.47 -0.75 4.32 4.19 1aeyA6 LYS 6 HB2 -0.01 0.14 0.31 -0.04 1.87 2.26 1aeyA6 LYS 6 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.79 1aeyA6 LYS 6 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 1aeyA6 LYS 6 HG3 -0.01 -0.05 -0.20 -0.04 1.46 1.16 1aeyA6 LYS 6 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 1aeyA6 LYS 6 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1aeyA6 LYS 6 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1aeyA6 LYS 6 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1aeyA6 GLU 7 H -0.03 0.44 0.19 -0.55 8.60 8.65 1aeyA6 GLU 7 HA -0.02 0.18 0.62 -0.75 4.29 4.32 1aeyA6 GLU 7 HB2 -0.06 -0.00 0.03 -0.04 2.09 2.01 1aeyA6 GLU 7 HB3 -0.03 -0.14 0.15 -0.04 1.99 1.92 1aeyA6 GLU 7 HG2 -0.07 0.02 -0.01 -0.04 2.34 2.24 1aeyA6 GLU 7 HG3 -0.04 0.10 -0.07 -0.04 2.34 2.28 1aeyA6 LEU 8 H 0.00 0.08 0.23 -0.55 8.37 8.13 1aeyA6 LEU 8 HA 0.03 0.39 1.01 -0.75 4.35 5.03 1aeyA6 LEU 8 HB2 0.02 -0.10 0.09 -0.04 1.64 1.60 1aeyA6 LEU 8 HB3 0.02 0.08 0.06 -0.04 1.64 1.76 1aeyA6 LEU 8 HG 0.01 0.16 -0.16 -0.04 1.64 1.61 1aeyA6 LEU 8 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 1aeyA6 LEU 8 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1aeyA6 VAL 9 H 0.06 0.58 0.25 -0.55 8.24 8.58 1aeyA6 VAL 9 HA 0.08 0.03 0.87 -0.75 4.13 4.35 1aeyA6 VAL 9 HB 0.18 0.06 -0.25 -0.04 2.12 2.06 1aeyA6 VAL 9 HG13 0.18 -0.01 -0.33 -0.04 0.97 0.77 1aeyA6 VAL 9 HG23 0.16 0.01 -0.27 -0.04 0.95 0.82 1aeyA6 LEU 10 H 0.05 0.73 0.29 -0.55 8.37 8.89 1aeyA6 LEU 10 HA 0.03 0.19 0.85 -0.75 4.35 4.66 1aeyA6 LEU 10 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 1aeyA6 LEU 10 HB3 0.01 0.03 0.11 -0.04 1.64 1.74 1aeyA6 LEU 10 HG -0.02 0.08 -0.23 -0.04 1.64 1.42 1aeyA6 LEU 10 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1aeyA6 LEU 10 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1aeyA6 ALA 11 H 0.02 0.67 0.22 -0.55 8.40 8.76 1aeyA6 ALA 11 HA 0.03 0.16 0.67 -0.75 4.34 4.45 1aeyA6 ALA 11 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1aeyA6 LEU 12 H -0.03 0.69 0.20 -0.55 8.37 8.69 1aeyA6 LEU 12 HA -0.28 0.05 0.46 -0.75 4.35 3.83 1aeyA6 LEU 12 HB2 -0.13 -0.01 -0.07 -0.04 1.64 1.40 1aeyA6 LEU 12 HB3 -0.80 -0.03 -0.05 -0.04 1.64 0.72 1aeyA6 LEU 12 HG -0.07 -0.03 -0.37 -0.04 1.64 1.13 1aeyA6 LEU 12 HD13 0.01 0.03 -0.13 -0.04 0.93 0.80 1aeyA6 LEU 12 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.61 1aeyA6 TYR 13 H -0.01 0.32 0.03 -0.55 8.29 8.08 1aeyA6 TYR 13 HA -0.07 0.09 0.69 -0.75 4.56 4.51 1aeyA6 TYR 13 HB2 -0.49 -0.01 -0.08 -0.04 3.06 2.44 1aeyA6 TYR 13 HB3 -0.26 0.03 0.05 -0.04 2.98 2.76 1aeyA6 TYR 13 HD2 -0.11 -0.05 -0.02 -0.04 7.15 6.94 1aeyA6 TYR 13 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 1aeyA6 ASP 14 H 0.07 0.13 0.14 -0.55 8.40 8.19 1aeyA6 ASP 14 HA 0.08 0.08 0.48 -0.75 4.63 4.52 1aeyA6 ASP 14 HB2 0.02 0.02 0.15 -0.04 2.71 2.87 1aeyA6 ASP 14 HB3 0.03 0.09 0.16 -0.04 2.70 2.93 1aeyA6 TYR 15 H 0.17 0.65 0.38 -0.55 8.29 8.94 1aeyA6 TYR 15 HA 0.09 0.12 0.82 -0.75 4.56 4.84 1aeyA6 TYR 15 HB2 0.26 0.06 -0.09 -0.04 3.06 3.26 1aeyA6 TYR 15 HB3 0.16 -0.01 0.12 -0.04 2.98 3.21 1aeyA6 TYR 15 HD2 0.28 0.06 -0.01 -0.04 7.15 7.44 1aeyA6 TYR 15 HE2 0.27 -0.03 -0.06 -0.04 6.85 7.00 1aeyA6 GLN 16 H -0.63 0.24 0.12 -0.55 8.47 7.66 1aeyA6 GLN 16 HA -0.22 0.05 0.80 -0.75 4.36 4.24 1aeyA6 GLN 16 HB2 -0.11 0.01 -0.04 -0.04 2.15 1.97 1aeyA6 GLN 16 HB3 -0.18 -0.01 0.09 -0.04 2.02 1.88 1aeyA6 GLN 16 HG2 -0.07 -0.02 -0.05 -0.04 2.40 2.22 1aeyA6 GLN 16 HG3 -0.12 0.14 -0.27 -0.04 2.39 2.10 1aeyA6 GLN 16 HE21 -0.07 0.51 -0.05 -0.04 6.97 7.32 1aeyA6 GLN 16 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.53 1aeyA6 GLU 17 H -0.15 0.07 -0.03 -0.55 8.60 7.95 1aeyA6 GLU 17 HA 0.01 0.01 0.23 -0.75 4.29 3.80 1aeyA6 GLU 17 HB2 0.05 0.22 -0.34 -0.04 2.09 1.98 1aeyA6 GLU 17 HB3 0.08 -0.17 -0.40 -0.04 1.99 1.46 1aeyA6 GLU 17 HG2 -0.03 -0.07 0.02 -0.04 2.34 2.21 1aeyA6 GLU 17 HG3 -0.01 0.04 -0.23 -0.04 2.34 2.10 1aeyA6 LYS 18 H 0.08 0.05 0.18 -0.55 8.42 8.17 1aeyA6 LYS 18 HA 0.00 0.18 0.68 -0.75 4.32 4.43 1aeyA6 LYS 18 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 1aeyA6 LYS 18 HB3 0.04 0.02 0.08 -0.04 1.79 1.88 1aeyA6 LYS 18 HG2 0.33 -0.02 0.07 -0.04 1.46 1.79 1aeyA6 LYS 18 HG3 0.23 -0.02 0.02 -0.04 1.46 1.66 1aeyA6 LYS 18 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1aeyA6 LYS 18 HD3 -0.01 0.13 -0.36 -0.04 1.68 1.40 1aeyA6 LYS 18 HE2 0.32 -0.03 0.02 -0.04 2.99 3.25 1aeyA6 LYS 18 HE3 0.16 -0.04 -0.00 -0.04 2.99 3.07 1aeyA6 SER 19 H -0.02 0.09 0.14 -0.55 8.46 8.13 1aeyA6 SER 19 HA -0.02 0.26 0.56 -0.75 4.49 4.54 1aeyA6 SER 19 HB2 -0.04 0.09 0.15 -0.04 3.95 4.11 1aeyA6 SER 19 HB3 -0.06 0.09 -0.14 -0.04 3.93 3.77 1aeyA6 PRO 20 HA 0.01 0.12 0.38 -0.51 4.44 4.43 1aeyA6 PRO 20 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 1aeyA6 PRO 20 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1aeyA6 PRO 20 HG2 -0.01 0.05 0.07 -0.04 2.03 2.11 1aeyA6 PRO 20 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1aeyA6 PRO 20 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 1aeyA6 PRO 20 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1aeyA6 ARG 21 H -0.01 -0.07 -0.60 -0.55 8.46 7.23 1aeyA6 ARG 21 HA 0.08 0.13 0.59 -0.75 4.34 4.38 1aeyA6 ARG 21 HB2 -0.07 -0.05 0.00 -0.04 1.90 1.74 1aeyA6 ARG 21 HB3 0.19 0.02 0.02 -0.04 1.80 1.98 1aeyA6 ARG 21 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1aeyA6 ARG 21 HG3 -0.02 -0.07 -0.02 -0.04 1.67 1.52 1aeyA6 ARG 21 HD2 -0.15 -0.02 -0.02 -0.04 3.22 2.99 1aeyA6 ARG 21 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1aeyA6 GLU 22 H -0.01 0.10 0.01 -0.55 8.60 8.15 1aeyA6 GLU 22 HA 0.16 0.17 0.81 -0.75 4.29 4.68 1aeyA6 GLU 22 HB2 0.01 -0.24 0.24 -0.04 2.09 2.06 1aeyA6 GLU 22 HB3 0.32 0.08 0.13 -0.04 1.99 2.47 1aeyA6 GLU 22 HG2 -0.49 -0.02 0.03 -0.04 2.34 1.81 1aeyA6 GLU 22 HG3 -0.45 0.11 -0.05 -0.04 2.34 1.91 1aeyA6 VAL 23 H 0.30 0.55 0.21 -0.55 8.24 8.75 1aeyA6 VAL 23 HA 0.10 0.08 0.71 -0.75 4.13 4.27 1aeyA6 VAL 23 HB 0.08 0.06 0.01 -0.04 2.12 2.23 1aeyA6 VAL 23 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 1aeyA6 VAL 23 HG23 0.11 0.01 -0.20 -0.04 0.95 0.82 1aeyA6 THR 24 H 0.08 0.11 0.13 -0.55 8.28 8.05 1aeyA6 THR 24 HA 0.08 0.11 0.37 -0.75 4.39 4.20 1aeyA6 THR 24 HB 0.03 -0.00 0.14 -0.04 4.32 4.45 1aeyA6 THR 24 HG23 0.00 0.04 0.03 -0.04 1.22 1.26 1aeyA6 MET 25 H 0.16 0.62 0.38 -0.55 8.47 9.08 1aeyA6 MET 25 HA 0.09 0.06 0.55 -0.75 4.52 4.47 1aeyA6 MET 25 HB2 0.10 0.01 0.06 -0.04 2.15 2.28 1aeyA6 MET 25 HB3 0.14 0.08 -0.16 -0.04 2.03 2.05 1aeyA6 MET 25 HG2 0.34 -0.00 -0.03 -0.04 2.63 2.89 1aeyA6 MET 25 HG3 0.20 -0.00 -0.10 -0.04 2.56 2.62 1aeyA6 MET 25 HE3 0.15 0.04 -0.05 -0.04 2.10 2.20 1aeyA6 LYS 26 H 0.06 0.15 0.15 -0.55 8.42 8.22 1aeyA6 LYS 26 HA 0.04 0.08 0.81 -0.75 4.32 4.49 1aeyA6 LYS 26 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1aeyA6 LYS 26 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 1aeyA6 LYS 26 HG2 0.02 0.18 0.02 -0.04 1.46 1.63 1aeyA6 LYS 26 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 1aeyA6 LYS 26 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1aeyA6 LYS 26 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1aeyA6 LYS 26 HE2 0.01 0.06 0.00 -0.04 2.99 3.01 1aeyA6 LYS 26 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1aeyA6 LYS 27 H 0.03 0.08 0.06 -0.55 8.42 8.04 1aeyA6 LYS 27 HA -0.01 0.10 0.13 -0.75 4.32 3.79 1aeyA6 LYS 27 HB2 -0.00 -0.16 0.00 -0.04 1.87 1.68 1aeyA6 LYS 27 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1aeyA6 LYS 27 HG2 -0.05 0.03 -0.26 -0.04 1.46 1.14 1aeyA6 LYS 27 HG3 -0.12 0.20 -0.23 -0.04 1.46 1.27 1aeyA6 LYS 27 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 1aeyA6 LYS 27 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 1aeyA6 LYS 27 HE2 0.01 -0.00 0.05 -0.04 2.99 3.01 1aeyA6 LYS 27 HE3 -0.03 0.14 0.14 -0.04 2.99 3.20 1aeyA6 GLY 28 H -0.03 0.71 0.24 -0.55 8.43 8.81 1aeyA6 GLY 28 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1aeyA6 GLY 28 HA3 -0.01 0.05 0.41 -0.51 4.01 3.95 1aeyA6 ASP 29 H 0.02 0.42 -0.33 -0.55 8.40 7.96 1aeyA6 ASP 29 HA 0.02 0.06 0.61 -0.75 4.63 4.57 1aeyA6 ASP 29 HB2 0.05 0.06 0.13 -0.04 2.71 2.91 1aeyA6 ASP 29 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 1aeyA6 ILE 30 H 0.02 0.16 0.18 -0.55 8.25 8.07 1aeyA6 ILE 30 HA 0.03 0.21 1.02 -0.75 4.18 4.68 1aeyA6 ILE 30 HB 0.02 0.02 0.06 -0.04 1.89 1.95 1aeyA6 ILE 30 HG12 0.02 -0.04 0.21 -0.04 1.49 1.63 1aeyA6 ILE 30 HG13 0.01 0.00 0.06 -0.04 1.21 1.25 1aeyA6 ILE 30 HG23 0.01 0.02 -0.05 -0.04 0.93 0.88 1aeyA6 ILE 30 HD13 0.01 0.02 0.10 -0.04 0.88 0.97 1aeyA6 LEU 31 H 0.05 0.67 0.30 -0.55 8.37 8.85 1aeyA6 LEU 31 HA 0.04 0.12 0.65 -0.75 4.35 4.40 1aeyA6 LEU 31 HB2 0.09 -0.09 -0.16 -0.04 1.64 1.43 1aeyA6 LEU 31 HB3 0.07 0.03 -0.10 -0.04 1.64 1.60 1aeyA6 LEU 31 HG 0.07 0.13 -0.14 -0.04 1.64 1.65 1aeyA6 LEU 31 HD13 0.10 -0.00 -0.22 -0.04 0.93 0.77 1aeyA6 LEU 31 HD23 0.07 -0.01 -0.29 -0.04 0.89 0.61 1aeyA6 THR 32 H 0.04 0.59 0.19 -0.55 8.28 8.55 1aeyA6 THR 32 HA 0.02 0.29 0.88 -0.75 4.39 4.83 1aeyA6 THR 32 HB 0.01 0.03 0.26 -0.04 4.32 4.58 1aeyA6 THR 32 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1aeyA6 LEU 33 H 0.03 0.52 -0.08 -0.55 8.37 8.29 1aeyA6 LEU 33 HA 0.06 0.04 0.36 -0.75 4.35 4.05 1aeyA6 LEU 33 HB2 0.11 0.02 -0.21 -0.04 1.64 1.52 1aeyA6 LEU 33 HB3 0.01 -0.08 -0.22 -0.04 1.64 1.31 1aeyA6 LEU 33 HG -0.12 -0.04 -0.44 -0.04 1.64 1.00 1aeyA6 LEU 33 HD13 0.00 0.02 -0.28 -0.04 0.93 0.63 1aeyA6 LEU 33 HD23 -0.26 -0.00 -0.16 -0.04 0.89 0.42 1aeyA6 LEU 34 H 0.01 0.47 0.48 -0.55 8.37 8.78 1aeyA6 LEU 34 HA -0.02 0.05 0.65 -0.75 4.35 4.28 1aeyA6 LEU 34 HB2 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1aeyA6 LEU 34 HB3 -0.02 0.07 -0.05 -0.04 1.64 1.60 1aeyA6 LEU 34 HG -0.02 -0.03 -0.10 -0.04 1.64 1.44 1aeyA6 LEU 34 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1aeyA6 LEU 34 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.71 1aeyA6 ASN 35 H -0.01 0.62 0.20 -0.55 8.53 8.80 1aeyA6 ASN 35 HA -0.08 0.12 0.83 -0.75 4.76 4.88 1aeyA6 ASN 35 HB2 -0.01 0.11 -0.20 -0.04 2.88 2.74 1aeyA6 ASN 35 HB3 0.04 -0.01 0.12 -0.04 2.79 2.90 1aeyA6 ASN 35 HD21 0.13 0.01 -0.09 -0.04 7.03 7.05 1aeyA6 ASN 35 HD22 0.06 0.06 -0.11 -0.04 7.74 7.72 1aeyA6 SER 36 H -0.28 0.23 0.02 -0.55 8.46 7.89 1aeyA6 SER 36 HA -0.60 0.16 0.78 -0.75 4.49 4.07 1aeyA6 SER 36 HB2 -1.89 0.10 0.19 -0.04 3.95 2.32 1aeyA6 SER 36 HB3 -1.71 -0.01 -0.01 -0.04 3.93 2.16 1aeyA6 THR 37 H -0.05 0.15 -0.32 -0.55 8.28 7.52 1aeyA6 THR 37 HA -0.04 0.18 0.65 -0.75 4.39 4.42 1aeyA6 THR 37 HB 0.00 0.03 0.17 -0.04 4.32 4.48 1aeyA6 THR 37 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 1aeyA6 ASN 38 H 0.08 0.39 -0.95 -0.55 8.53 7.50 1aeyA6 ASN 38 HA 0.13 0.10 0.70 -0.75 4.76 4.93 1aeyA6 ASN 38 HB2 0.44 0.02 -0.35 -0.04 2.88 2.94 1aeyA6 ASN 38 HB3 0.24 -0.17 -0.17 -0.04 2.79 2.65 1aeyA6 ASN 38 HD21 0.11 -0.09 0.01 -0.04 7.03 7.01 1aeyA6 ASN 38 HD22 0.11 0.00 -0.07 -0.04 7.74 7.73 1aeyA6 LYS 39 H 0.10 0.12 0.08 -0.55 8.42 8.16 1aeyA6 LYS 39 HA 0.12 0.17 0.57 -0.75 4.32 4.43 1aeyA6 LYS 39 HB2 0.03 0.06 0.09 -0.04 1.87 2.01 1aeyA6 LYS 39 HB3 -0.00 -0.11 0.17 -0.04 1.79 1.81 1aeyA6 LYS 39 HG2 -0.12 -0.02 -0.27 -0.04 1.46 1.01 1aeyA6 LYS 39 HG3 -0.04 0.05 -0.03 -0.04 1.46 1.39 1aeyA6 LYS 39 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 1aeyA6 LYS 39 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.59 1aeyA6 LYS 39 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1aeyA6 LYS 39 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 1aeyA6 ASP 40 H -0.06 0.04 0.02 -0.55 8.40 7.86 1aeyA6 ASP 40 HA -0.48 0.12 0.39 -0.75 4.63 3.90 1aeyA6 ASP 40 HB2 -0.33 -0.03 0.12 -0.04 2.71 2.43 1aeyA6 ASP 40 HB3 -1.07 0.03 -0.03 -0.04 2.70 1.60 1aeyA6 TRP 41 H 0.05 0.02 -0.03 -0.55 7.97 7.46 1aeyA6 TRP 41 HA -0.02 0.27 0.58 -0.75 4.62 4.70 1aeyA6 TRP 41 HB2 -0.19 -0.03 0.12 -0.04 3.23 3.09 1aeyA6 TRP 41 HB3 -0.15 0.06 -0.05 -0.04 3.23 3.04 1aeyA6 TRP 41 HD1 -0.13 -0.01 -0.01 -0.04 7.22 7.03 1aeyA6 TRP 41 HE1 -0.07 0.03 -0.05 -0.04 10.20 10.07 1aeyA6 TRP 41 HE3 -0.02 0.06 -0.49 -0.04 7.59 7.10 1aeyA6 TRP 41 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.37 1aeyA6 TRP 41 HZ3 -0.21 0.05 -0.16 -0.04 7.13 6.77 1aeyA6 TRP 41 HH2 0.14 0.03 -0.03 -0.04 7.19 7.28 1aeyA6 TRP 42 H 0.24 0.44 0.21 -0.55 7.97 8.32 1aeyA6 TRP 42 HA 0.18 0.13 0.78 -0.75 4.62 4.95 1aeyA6 TRP 42 HB2 0.07 0.01 -0.01 -0.04 3.23 3.26 1aeyA6 TRP 42 HB3 0.07 -0.01 -0.11 -0.04 3.23 3.14 1aeyA6 TRP 42 HD1 0.04 -0.13 -0.45 -0.04 7.22 6.63 1aeyA6 TRP 42 HE1 -0.02 0.39 0.07 -0.04 10.20 10.60 1aeyA6 TRP 42 HE3 0.01 -0.05 -0.16 -0.04 7.59 7.36 1aeyA6 TRP 42 HZ2 -0.02 0.03 0.03 -0.04 7.44 7.44 1aeyA6 TRP 42 HZ3 -0.00 -0.09 -0.14 -0.04 7.13 6.87 1aeyA6 TRP 42 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1aeyA6 LYS 43 H 0.28 0.58 0.30 -0.55 8.42 9.03 1aeyA6 LYS 43 HA -0.12 0.29 0.68 -0.75 4.32 4.41 1aeyA6 LYS 43 HB2 0.09 0.01 0.07 -0.04 1.87 1.99 1aeyA6 LYS 43 HB3 -0.04 -0.15 0.06 -0.04 1.79 1.62 1aeyA6 LYS 43 HG2 -0.35 0.05 -0.30 -0.04 1.46 0.82 1aeyA6 LYS 43 HG3 -1.39 0.00 -0.23 -0.04 1.46 -0.20 1aeyA6 LYS 43 HD2 -0.11 -0.05 -0.04 -0.04 1.69 1.45 1aeyA6 LYS 43 HD3 -0.13 -0.07 -0.06 -0.04 1.68 1.38 1aeyA6 LYS 43 HE2 -0.67 -0.00 0.00 -0.04 2.99 2.28 1aeyA6 LYS 43 HE3 -0.06 -0.07 -0.01 -0.04 2.99 2.81 1aeyA6 VAL 44 H -0.03 0.94 0.27 -0.55 8.24 8.87 1aeyA6 VAL 44 HA 0.02 -0.11 0.88 -0.75 4.13 4.16 1aeyA6 VAL 44 HB 0.07 0.04 -0.35 -0.04 2.12 1.84 1aeyA6 VAL 44 HG13 0.19 0.02 -0.45 -0.04 0.97 0.69 1aeyA6 VAL 44 HG23 0.08 0.03 -0.38 -0.04 0.95 0.63 1aeyA6 GLU 45 H 0.01 0.73 0.30 -0.55 8.60 9.09 1aeyA6 GLU 45 HA -0.01 0.20 0.77 -0.75 4.29 4.49 1aeyA6 GLU 45 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 1aeyA6 GLU 45 HB3 -0.00 -0.00 -0.11 -0.04 1.99 1.84 1aeyA6 GLU 45 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.17 1aeyA6 GLU 45 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.16 1aeyA6 VAL 46 H 0.01 0.59 0.18 -0.55 8.24 8.47 1aeyA6 VAL 46 HA 0.03 0.08 0.72 -0.75 4.13 4.21 1aeyA6 VAL 46 HB 0.06 -0.01 -0.17 -0.04 2.12 1.96 1aeyA6 VAL 46 HG13 0.06 0.05 -0.06 -0.04 0.97 0.97 1aeyA6 VAL 46 HG23 0.06 0.01 -0.10 -0.04 0.95 0.88 1aeyA6 ASN 47 H 0.02 0.22 0.08 -0.55 8.53 8.30 1aeyA6 ASN 47 HA 0.02 0.06 0.41 -0.75 4.76 4.50 1aeyA6 ASN 47 HB2 0.03 0.00 -0.00 -0.04 2.88 2.86 1aeyA6 ASN 47 HB3 0.02 0.03 0.25 -0.04 2.79 3.05 1aeyA6 ASN 47 HD21 0.01 -0.00 -0.16 -0.04 7.03 6.83 1aeyA6 ASN 47 HD22 0.01 0.00 -0.09 -0.04 7.74 7.62 1aeyA6 ASP 48 H 0.01 0.40 0.41 -0.55 8.40 8.68 1aeyA6 ASP 48 HA 0.00 0.07 0.29 -0.75 4.63 4.24 1aeyA6 ASP 48 HB2 0.00 -0.01 0.20 -0.04 2.71 2.86 1aeyA6 ASP 48 HB3 0.01 0.10 -0.09 -0.04 2.70 2.68 1aeyA6 ARG 49 H 0.01 0.48 0.23 -0.55 8.46 8.63 1aeyA6 ARG 49 HA -0.01 0.16 0.91 -0.75 4.34 4.65 1aeyA6 ARG 49 HB2 0.01 0.03 0.20 -0.04 1.90 2.10 1aeyA6 ARG 49 HB3 -0.00 0.07 0.02 -0.04 1.80 1.85 1aeyA6 ARG 49 HG2 0.00 0.11 -0.08 -0.04 1.67 1.66 1aeyA6 ARG 49 HG3 0.01 -0.11 -0.18 -0.04 1.67 1.34 1aeyA6 ARG 49 HD2 0.01 0.07 0.01 -0.04 3.22 3.28 1aeyA6 ARG 49 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1aeyA6 GLN 50 H -0.04 0.20 0.07 -0.55 8.47 8.15 1aeyA6 GLN 50 HA -0.05 0.17 0.64 -0.75 4.36 4.36 1aeyA6 GLN 50 HB2 -0.04 -0.02 0.05 -0.04 2.15 2.09 1aeyA6 GLN 50 HB3 -0.07 0.01 0.19 -0.04 2.02 2.11 1aeyA6 GLN 50 HG2 -0.13 0.01 -0.11 -0.04 2.40 2.14 1aeyA6 GLN 50 HG3 -0.06 -0.04 -0.16 -0.04 2.39 2.10 1aeyA6 GLN 50 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.85 1aeyA6 GLN 50 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 1aeyA6 GLY 51 H -0.06 0.46 0.05 -0.55 8.43 8.33 1aeyA6 GLY 51 HA2 -0.22 0.22 0.59 -0.51 4.01 4.08 1aeyA6 GLY 51 HA3 -0.04 0.00 0.12 -0.51 4.01 3.59 1aeyA6 PHE 52 H 0.04 0.62 0.37 -0.55 8.34 8.82 1aeyA6 PHE 52 HA 0.17 0.27 0.77 -0.75 4.62 5.08 1aeyA6 PHE 52 HB2 -0.11 -0.08 -0.04 -0.04 3.15 2.88 1aeyA6 PHE 52 HB3 0.26 -0.05 -0.13 -0.04 3.06 3.10 1aeyA6 PHE 52 HD2 0.06 0.04 -0.40 -0.04 7.28 6.93 1aeyA6 PHE 52 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 1aeyA6 PHE 52 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1aeyA6 VAL 53 H 0.38 0.73 0.30 -0.55 8.24 9.10 1aeyA6 VAL 53 HA 0.04 0.16 0.79 -0.75 4.13 4.38 1aeyA6 VAL 53 HB -0.00 0.05 -0.05 -0.04 2.12 2.07 1aeyA6 VAL 53 HG13 0.14 0.05 -0.30 -0.04 0.97 0.81 1aeyA6 VAL 53 HG23 0.11 0.02 -0.28 -0.04 0.95 0.75 1aeyA6 PRO 54 HA -0.90 0.22 0.66 -0.51 4.44 3.91 1aeyA6 PRO 54 HB2 -1.04 -0.10 0.12 -0.04 2.28 1.22 1aeyA6 PRO 54 HB3 -1.08 0.04 0.10 -0.04 2.02 1.04 1aeyA6 PRO 54 HG2 -0.66 0.07 0.06 -0.04 2.03 1.46 1aeyA6 PRO 54 HG3 -0.82 0.04 0.03 -0.04 2.03 1.25 1aeyA6 PRO 54 HD2 -0.65 0.12 0.16 -0.04 3.68 3.28 1aeyA6 PRO 54 HD3 -1.04 0.16 0.14 -0.04 3.65 2.86 1aeyA6 ALA 55 H -0.77 0.82 0.45 -0.55 8.40 8.36 1aeyA6 ALA 55 HA -1.50 -0.00 0.37 -0.75 4.34 2.45 1aeyA6 ALA 55 HB3 -1.49 -0.00 0.11 -0.04 1.41 -0.01 1aeyA6 ALA 56 H -0.66 0.03 -0.28 -0.55 8.40 6.93 1aeyA6 ALA 56 HA -0.26 0.09 0.43 -0.75 4.34 3.84 1aeyA6 ALA 56 HB3 -0.54 -0.01 0.02 -0.04 1.41 0.85 1aeyA6 TYR 57 H -0.35 0.37 -0.36 -0.55 8.29 7.40 1aeyA6 TYR 57 HA 0.14 0.13 0.59 -0.75 4.56 4.67 1aeyA6 TYR 57 HB2 -0.08 0.08 0.08 -0.04 3.06 3.10 1aeyA6 TYR 57 HB3 0.14 -0.06 0.16 -0.04 2.98 3.17 1aeyA6 TYR 57 HD2 0.06 0.08 -0.25 -0.04 7.15 7.00 1aeyA6 TYR 57 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1aeyA6 VAL 58 H -0.14 0.50 -0.37 -0.55 8.24 7.69 1aeyA6 VAL 58 HA 0.01 0.17 0.84 -0.75 4.13 4.39 1aeyA6 VAL 58 HB 0.11 -0.10 -0.15 -0.04 2.12 1.94 1aeyA6 VAL 58 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.64 1aeyA6 VAL 58 HG23 -0.25 0.01 -0.10 -0.04 0.95 0.56 1aeyA6 LYS 59 H 0.04 0.55 0.21 -0.55 8.42 8.67 1aeyA6 LYS 59 HA 0.06 0.13 0.69 -0.75 4.32 4.46 1aeyA6 LYS 59 HB2 -0.01 0.03 -0.08 -0.04 1.87 1.78 1aeyA6 LYS 59 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 1aeyA6 LYS 59 HG2 0.03 0.01 0.10 -0.04 1.46 1.56 1aeyA6 LYS 59 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 1aeyA6 LYS 59 HD2 0.05 0.06 -0.08 -0.04 1.69 1.68 1aeyA6 LYS 59 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1aeyA6 LYS 59 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.84 1aeyA6 LYS 59 HE3 0.03 -0.15 -0.30 -0.04 2.99 2.52 1aeyA6 LYS 60 H 0.16 0.18 0.08 -0.55 8.42 8.28 1aeyA6 LYS 60 HA 0.12 -0.05 0.59 -0.75 4.32 4.23 1aeyA6 LYS 60 HB2 0.09 0.09 0.07 -0.04 1.87 2.08 1aeyA6 LYS 60 HB3 0.05 -0.12 0.00 -0.04 1.79 1.68 1aeyA6 LYS 60 HG2 0.31 -0.05 -0.03 -0.04 1.46 1.65 1aeyA6 LYS 60 HG3 0.27 0.07 0.03 -0.04 1.46 1.79 1aeyA6 LYS 60 HD2 -0.05 -0.11 -0.03 -0.04 1.69 1.47 1aeyA6 LYS 60 HD3 -0.29 0.00 -0.05 -0.04 1.68 1.31 1aeyA6 LYS 60 HE2 -0.14 -0.02 -0.02 -0.04 2.99 2.76 1aeyA6 LYS 60 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1aeyA6 LEU 61 H 0.05 0.42 0.51 -0.55 8.37 8.80 1aeyA6 LEU 61 HA 0.02 0.17 0.79 -0.75 4.35 4.58 1aeyA6 LEU 61 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.56 1aeyA6 LEU 61 HB3 0.02 0.02 0.00 -0.04 1.64 1.64 1aeyA6 LEU 61 HG 0.03 -0.12 -0.09 -0.04 1.64 1.43 1aeyA6 LEU 61 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1aeyA6 LEU 61 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 1aeyA6 ASP 62 H 0.02 0.35 0.23 -0.55 8.40 8.45 1aeyA6 ASP 62 HA 0.00 0.27 0.67 -0.75 4.63 4.82 1aeyA6 ASP 62 HB2 0.00 0.06 0.07 -0.04 2.71 2.80 1aeyA6 ASP 62 HB3 -0.01 -0.20 0.21 -0.04 2.70 2.66