============================================================================= 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 11.819 3.340 -3.707 -99.200 -91.000 TYR 11 0.840 5.805 -5.049 -6.707 -99.200 -91.000 TRP 37 1.040 2.400 -6.719 0.436 -99.200 -91.000 TRP6 37 1.020 3.480 -6.794 -1.704 -99.200 -91.000 TRP 38 1.040 -1.571 1.072 1.132 -99.200 -91.000 TRP6 38 1.020 -0.918 3.311 0.572 -99.200 -91.000 PHE 48 1.000 -3.809 -7.368 -2.432 -99.200 -91.000 TYR 53 0.840 8.989 -0.915 -2.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeyA5 GLY 5 H -0.06 0.17 -0.01 -0.55 8.43 7.98 1aeyA5 GLY 5 HA2 -0.05 0.02 0.22 -0.51 4.01 3.68 1aeyA5 GLY 5 HA3 -0.04 -0.03 0.16 -0.51 4.01 3.59 1aeyA5 LYS 6 H -0.05 0.54 0.23 -0.55 8.42 8.59 1aeyA5 LYS 6 HA -0.02 0.03 0.23 -0.75 4.32 3.80 1aeyA5 LYS 6 HB2 -0.02 0.11 0.00 -0.04 1.87 1.93 1aeyA5 LYS 6 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1aeyA5 LYS 6 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 1aeyA5 LYS 6 HG3 -0.02 -0.05 -0.16 -0.04 1.46 1.19 1aeyA5 LYS 6 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.58 1aeyA5 LYS 6 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1aeyA5 LYS 6 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1aeyA5 LYS 6 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1aeyA5 GLU 7 H -0.06 0.12 -0.05 -0.55 8.60 8.06 1aeyA5 GLU 7 HA -0.02 0.14 0.60 -0.75 4.29 4.26 1aeyA5 GLU 7 HB2 -0.08 -0.04 -0.03 -0.04 2.09 1.90 1aeyA5 GLU 7 HB3 -0.04 -0.09 0.01 -0.04 1.99 1.82 1aeyA5 GLU 7 HG2 -0.07 0.02 -0.05 -0.04 2.34 2.19 1aeyA5 GLU 7 HG3 -0.06 0.07 -0.23 -0.04 2.34 2.08 1aeyA5 LEU 8 H 0.00 0.11 0.18 -0.55 8.37 8.12 1aeyA5 LEU 8 HA 0.03 0.42 0.83 -0.75 4.35 4.87 1aeyA5 LEU 8 HB2 0.02 -0.10 0.12 -0.04 1.64 1.63 1aeyA5 LEU 8 HB3 0.02 0.07 0.04 -0.04 1.64 1.73 1aeyA5 LEU 8 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1aeyA5 LEU 8 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1aeyA5 LEU 8 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1aeyA5 VAL 9 H 0.06 0.51 0.12 -0.55 8.24 8.38 1aeyA5 VAL 9 HA 0.10 0.09 0.88 -0.75 4.13 4.44 1aeyA5 VAL 9 HB 0.27 0.04 -0.32 -0.04 2.12 2.08 1aeyA5 VAL 9 HG13 0.13 0.03 -0.42 -0.04 0.97 0.67 1aeyA5 VAL 9 HG23 0.23 -0.00 -0.27 -0.04 0.95 0.86 1aeyA5 LEU 10 H 0.07 0.65 0.28 -0.55 8.37 8.82 1aeyA5 LEU 10 HA 0.03 0.30 0.83 -0.75 4.35 4.76 1aeyA5 LEU 10 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 1aeyA5 LEU 10 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 1aeyA5 LEU 10 HG 0.00 0.08 -0.12 -0.04 1.64 1.56 1aeyA5 LEU 10 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1aeyA5 LEU 10 HD23 -0.04 -0.03 -0.27 -0.04 0.89 0.51 1aeyA5 ALA 11 H 0.02 0.68 0.17 -0.55 8.40 8.72 1aeyA5 ALA 11 HA 0.03 0.19 0.66 -0.75 4.34 4.47 1aeyA5 ALA 11 HB3 0.05 -0.02 0.10 -0.04 1.41 1.51 1aeyA5 LEU 12 H -0.02 0.71 0.23 -0.55 8.37 8.74 1aeyA5 LEU 12 HA -0.23 0.04 0.40 -0.75 4.35 3.80 1aeyA5 LEU 12 HB2 -0.10 -0.01 -0.05 -0.04 1.64 1.44 1aeyA5 LEU 12 HB3 -0.52 -0.03 -0.01 -0.04 1.64 1.04 1aeyA5 LEU 12 HG -0.04 0.03 -0.27 -0.04 1.64 1.32 1aeyA5 LEU 12 HD13 0.00 0.04 -0.14 -0.04 0.93 0.79 1aeyA5 LEU 12 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 1aeyA5 TYR 13 H -0.02 0.29 -0.01 -0.55 8.29 8.00 1aeyA5 TYR 13 HA -0.13 0.10 0.71 -0.75 4.56 4.49 1aeyA5 TYR 13 HB2 -0.74 -0.02 -0.05 -0.04 3.06 2.22 1aeyA5 TYR 13 HB3 -0.41 0.05 0.06 -0.04 2.98 2.64 1aeyA5 TYR 13 HD2 -0.24 -0.05 -0.04 -0.04 7.15 6.78 1aeyA5 TYR 13 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 1aeyA5 ASP 14 H 0.05 0.14 0.14 -0.55 8.40 8.18 1aeyA5 ASP 14 HA 0.08 0.06 0.51 -0.75 4.63 4.52 1aeyA5 ASP 14 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 1aeyA5 ASP 14 HB3 0.04 0.06 0.12 -0.04 2.70 2.88 1aeyA5 TYR 15 H 0.16 0.69 0.28 -0.55 8.29 8.86 1aeyA5 TYR 15 HA 0.11 0.08 0.79 -0.75 4.56 4.79 1aeyA5 TYR 15 HB2 0.27 0.06 -0.22 -0.04 3.06 3.13 1aeyA5 TYR 15 HB3 0.16 -0.00 0.05 -0.04 2.98 3.15 1aeyA5 TYR 15 HD2 0.21 0.03 0.02 -0.04 7.15 7.37 1aeyA5 TYR 15 HE2 0.28 0.03 0.01 -0.04 6.85 7.12 1aeyA5 GLN 16 H -0.30 0.21 0.13 -0.55 8.47 7.96 1aeyA5 GLN 16 HA -0.20 0.04 0.86 -0.75 4.36 4.31 1aeyA5 GLN 16 HB2 -0.09 -0.01 0.06 -0.04 2.15 2.06 1aeyA5 GLN 16 HB3 -0.15 0.03 0.07 -0.04 2.02 1.93 1aeyA5 GLN 16 HG2 -0.10 0.19 -0.16 -0.04 2.40 2.29 1aeyA5 GLN 16 HG3 -0.07 -0.06 0.06 -0.04 2.39 2.27 1aeyA5 GLN 16 HE21 -0.05 0.04 -0.06 -0.04 6.97 6.86 1aeyA5 GLN 16 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1aeyA5 GLU 17 H -0.16 0.06 -0.01 -0.55 8.60 7.94 1aeyA5 GLU 17 HA -0.02 0.03 0.15 -0.75 4.29 3.69 1aeyA5 GLU 17 HB2 0.08 0.21 -0.35 -0.04 2.09 1.99 1aeyA5 GLU 17 HB3 0.07 -0.14 -0.40 -0.04 1.99 1.48 1aeyA5 GLU 17 HG2 -0.03 -0.09 -0.00 -0.04 2.34 2.18 1aeyA5 GLU 17 HG3 0.00 0.01 -0.27 -0.04 2.34 2.04 1aeyA5 LYS 18 H 0.24 0.09 0.17 -0.55 8.42 8.37 1aeyA5 LYS 18 HA 0.04 0.14 0.51 -0.75 4.32 4.26 1aeyA5 LYS 18 HB2 0.26 0.05 0.11 -0.04 1.87 2.25 1aeyA5 LYS 18 HB3 0.08 -0.06 0.11 -0.04 1.79 1.88 1aeyA5 LYS 18 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.28 1aeyA5 LYS 18 HG3 0.05 0.03 0.10 -0.04 1.46 1.60 1aeyA5 LYS 18 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1aeyA5 LYS 18 HD3 0.15 0.02 0.02 -0.04 1.68 1.83 1aeyA5 LYS 18 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 1aeyA5 LYS 18 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.99 1aeyA5 SER 19 H 0.04 0.17 -0.03 -0.55 8.46 8.10 1aeyA5 SER 19 HA 0.00 0.22 0.42 -0.75 4.49 4.37 1aeyA5 SER 19 HB2 -0.02 0.07 0.14 -0.04 3.95 4.10 1aeyA5 SER 19 HB3 -0.04 0.16 -0.15 -0.04 3.93 3.86 1aeyA5 PRO 20 HA 0.03 0.11 0.42 -0.51 4.44 4.48 1aeyA5 PRO 20 HB2 0.02 0.02 -0.01 -0.04 2.28 2.26 1aeyA5 PRO 20 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 1aeyA5 PRO 20 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1aeyA5 PRO 20 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1aeyA5 PRO 20 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1aeyA5 PRO 20 HD3 0.00 0.17 0.19 -0.04 3.65 3.96 1aeyA5 ARG 21 H 0.03 -0.06 -0.49 -0.55 8.46 7.39 1aeyA5 ARG 21 HA 0.09 0.13 0.55 -0.75 4.34 4.35 1aeyA5 ARG 21 HB2 0.02 -0.05 0.02 -0.04 1.90 1.84 1aeyA5 ARG 21 HB3 0.16 0.01 0.03 -0.04 1.80 1.96 1aeyA5 ARG 21 HG2 0.04 0.05 -0.02 -0.04 1.67 1.70 1aeyA5 ARG 21 HG3 0.01 -0.06 0.00 -0.04 1.67 1.58 1aeyA5 ARG 21 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1aeyA5 ARG 21 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1aeyA5 GLU 22 H 0.07 0.03 -0.09 -0.55 8.60 8.07 1aeyA5 GLU 22 HA 0.28 0.05 0.86 -0.75 4.29 4.72 1aeyA5 GLU 22 HB2 0.15 -0.24 0.21 -0.04 2.09 2.16 1aeyA5 GLU 22 HB3 0.47 0.12 0.20 -0.04 1.99 2.74 1aeyA5 GLU 22 HG2 -0.10 -0.03 0.04 -0.04 2.34 2.22 1aeyA5 GLU 22 HG3 -0.09 0.09 -0.01 -0.04 2.34 2.29 1aeyA5 VAL 23 H 0.36 0.59 0.22 -0.55 8.24 8.86 1aeyA5 VAL 23 HA 0.11 0.10 0.78 -0.75 4.13 4.37 1aeyA5 VAL 23 HB 0.09 0.07 -0.23 -0.04 2.12 2.00 1aeyA5 VAL 23 HG13 0.15 0.02 -0.26 -0.04 0.97 0.84 1aeyA5 VAL 23 HG23 0.08 0.05 0.04 -0.04 0.95 1.08 1aeyA5 THR 24 H 0.08 0.12 0.18 -0.55 8.28 8.11 1aeyA5 THR 24 HA 0.05 0.20 0.66 -0.75 4.39 4.54 1aeyA5 THR 24 HB 0.03 0.01 0.18 -0.04 4.32 4.49 1aeyA5 THR 24 HG23 0.00 0.03 -0.01 -0.04 1.22 1.21 1aeyA5 MET 25 H 0.15 0.76 0.46 -0.55 8.47 9.28 1aeyA5 MET 25 HA 0.09 0.06 0.53 -0.75 4.52 4.45 1aeyA5 MET 25 HB2 0.11 -0.00 0.11 -0.04 2.15 2.32 1aeyA5 MET 25 HB3 0.15 0.05 -0.10 -0.04 2.03 2.09 1aeyA5 MET 25 HG2 0.34 0.01 0.05 -0.04 2.63 2.98 1aeyA5 MET 25 HG3 0.19 0.04 -0.17 -0.04 2.56 2.58 1aeyA5 MET 25 HE3 0.15 0.05 -0.06 -0.04 2.10 2.20 1aeyA5 LYS 26 H 0.06 0.16 0.17 -0.55 8.42 8.26 1aeyA5 LYS 26 HA 0.05 0.06 0.87 -0.75 4.32 4.54 1aeyA5 LYS 26 HB2 0.03 -0.00 0.02 -0.04 1.87 1.87 1aeyA5 LYS 26 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1aeyA5 LYS 26 HG2 0.01 0.21 0.04 -0.04 1.46 1.68 1aeyA5 LYS 26 HG3 0.02 -0.06 0.10 -0.04 1.46 1.48 1aeyA5 LYS 26 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1aeyA5 LYS 26 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1aeyA5 LYS 26 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1aeyA5 LYS 26 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1aeyA5 LYS 27 H 0.02 0.06 0.06 -0.55 8.42 8.01 1aeyA5 LYS 27 HA -0.02 0.17 0.16 -0.75 4.32 3.88 1aeyA5 LYS 27 HB2 -0.02 -0.11 0.02 -0.04 1.87 1.72 1aeyA5 LYS 27 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.68 1aeyA5 LYS 27 HG2 -0.10 0.06 -0.06 -0.04 1.46 1.33 1aeyA5 LYS 27 HG3 -0.14 0.07 -0.34 -0.04 1.46 1.00 1aeyA5 LYS 27 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 1aeyA5 LYS 27 HD3 -0.13 0.09 0.02 -0.04 1.68 1.62 1aeyA5 LYS 27 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1aeyA5 LYS 27 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1aeyA5 GLY 28 H -0.04 0.76 0.23 -0.55 8.43 8.84 1aeyA5 GLY 28 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1aeyA5 GLY 28 HA3 -0.01 0.05 0.39 -0.51 4.01 3.93 1aeyA5 ASP 29 H 0.02 0.31 -0.67 -0.55 8.40 7.50 1aeyA5 ASP 29 HA 0.02 0.02 0.33 -0.75 4.63 4.25 1aeyA5 ASP 29 HB2 0.05 0.04 0.12 -0.04 2.71 2.87 1aeyA5 ASP 29 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.65 1aeyA5 ILE 30 H 0.02 0.14 0.16 -0.55 8.25 8.02 1aeyA5 ILE 30 HA 0.03 0.19 0.90 -0.75 4.18 4.55 1aeyA5 ILE 30 HB 0.02 0.01 0.08 -0.04 1.89 1.96 1aeyA5 ILE 30 HG12 0.02 -0.04 0.23 -0.04 1.49 1.66 1aeyA5 ILE 30 HG13 0.01 0.00 0.08 -0.04 1.21 1.27 1aeyA5 ILE 30 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1aeyA5 ILE 30 HD13 0.01 0.01 0.08 -0.04 0.88 0.93 1aeyA5 LEU 31 H 0.06 0.68 0.21 -0.55 8.37 8.77 1aeyA5 LEU 31 HA 0.05 0.08 0.52 -0.75 4.35 4.24 1aeyA5 LEU 31 HB2 0.10 -0.02 -0.14 -0.04 1.64 1.53 1aeyA5 LEU 31 HB3 0.08 -0.06 -0.05 -0.04 1.64 1.56 1aeyA5 LEU 31 HG 0.07 0.19 -0.08 -0.04 1.64 1.78 1aeyA5 LEU 31 HD13 0.11 -0.00 -0.18 -0.04 0.93 0.82 1aeyA5 LEU 31 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 1aeyA5 THR 32 H 0.05 0.17 -0.09 -0.55 8.28 7.86 1aeyA5 THR 32 HA 0.02 0.22 0.68 -0.75 4.39 4.55 1aeyA5 THR 32 HB 0.01 0.05 0.14 -0.04 4.32 4.49 1aeyA5 THR 32 HG23 0.00 0.01 -0.07 -0.04 1.22 1.11 1aeyA5 LEU 33 H 0.01 0.74 0.09 -0.55 8.37 8.66 1aeyA5 LEU 33 HA 0.05 0.03 0.34 -0.75 4.35 4.02 1aeyA5 LEU 33 HB2 0.02 0.04 -0.09 -0.04 1.64 1.57 1aeyA5 LEU 33 HB3 -0.08 -0.11 0.13 -0.04 1.64 1.54 1aeyA5 LEU 33 HG -0.23 -0.04 -0.35 -0.04 1.64 0.98 1aeyA5 LEU 33 HD13 -0.06 0.02 -0.20 -0.04 0.93 0.66 1aeyA5 LEU 33 HD23 -0.66 0.00 -0.15 -0.04 0.89 0.04 1aeyA5 LEU 34 H -0.00 0.44 0.51 -0.55 8.37 8.77 1aeyA5 LEU 34 HA -0.04 0.07 0.72 -0.75 4.35 4.35 1aeyA5 LEU 34 HB2 -0.03 -0.06 -0.05 -0.04 1.64 1.46 1aeyA5 LEU 34 HB3 -0.05 0.08 -0.14 -0.04 1.64 1.49 1aeyA5 LEU 34 HG -0.03 -0.01 -0.12 -0.04 1.64 1.43 1aeyA5 LEU 34 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.86 1aeyA5 LEU 34 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.69 1aeyA5 ASN 35 H -0.03 0.61 0.27 -0.55 8.53 8.83 1aeyA5 ASN 35 HA -0.08 0.12 0.68 -0.75 4.76 4.73 1aeyA5 ASN 35 HB2 -0.01 0.15 -0.13 -0.04 2.88 2.85 1aeyA5 ASN 35 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 1aeyA5 ASN 35 HD21 0.13 0.05 -0.01 -0.04 7.03 7.15 1aeyA5 ASN 35 HD22 0.10 -0.00 -0.00 -0.04 7.74 7.80 1aeyA5 SER 36 H -0.18 0.24 0.02 -0.55 8.46 7.99 1aeyA5 SER 36 HA -0.21 0.12 0.84 -0.75 4.49 4.49 1aeyA5 SER 36 HB2 -0.93 0.11 0.10 -0.04 3.95 3.19 1aeyA5 SER 36 HB3 -1.67 -0.03 -0.05 -0.04 3.93 2.15 1aeyA5 THR 37 H 0.09 0.10 -0.17 -0.55 8.28 7.75 1aeyA5 THR 37 HA 0.04 0.08 0.47 -0.75 4.39 4.23 1aeyA5 THR 37 HB 0.14 -0.03 0.12 -0.04 4.32 4.51 1aeyA5 THR 37 HG23 0.06 0.00 -0.06 -0.04 1.22 1.19 1aeyA5 ASN 38 H 0.25 0.12 -0.02 -0.55 8.53 8.33 1aeyA5 ASN 38 HA 0.13 0.17 0.53 -0.75 4.76 4.82 1aeyA5 ASN 38 HB2 0.24 0.11 0.16 -0.04 2.88 3.34 1aeyA5 ASN 38 HB3 0.14 -0.12 0.13 -0.04 2.79 2.90 1aeyA5 ASN 38 HD21 0.07 -0.01 0.02 -0.04 7.03 7.07 1aeyA5 ASN 38 HD22 0.05 0.04 -0.02 -0.04 7.74 7.77 1aeyA5 LYS 39 H 0.10 0.15 0.14 -0.55 8.42 8.25 1aeyA5 LYS 39 HA 0.18 0.20 0.56 -0.75 4.32 4.50 1aeyA5 LYS 39 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 1aeyA5 LYS 39 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 1aeyA5 LYS 39 HG2 0.10 0.07 0.01 -0.04 1.46 1.59 1aeyA5 LYS 39 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 1aeyA5 LYS 39 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1aeyA5 LYS 39 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1aeyA5 LYS 39 HE2 0.05 0.02 0.00 -0.04 2.99 3.02 1aeyA5 LYS 39 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1aeyA5 ASP 40 H 0.07 -0.07 -0.38 -0.55 8.40 7.47 1aeyA5 ASP 40 HA -0.29 0.18 0.59 -0.75 4.63 4.36 1aeyA5 ASP 40 HB2 0.18 -0.03 0.07 -0.04 2.71 2.88 1aeyA5 ASP 40 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 1aeyA5 TRP 41 H 0.19 0.08 0.02 -0.55 7.97 7.72 1aeyA5 TRP 41 HA -0.10 0.19 0.92 -0.75 4.62 4.86 1aeyA5 TRP 41 HB2 -0.09 -0.06 0.04 -0.04 3.23 3.08 1aeyA5 TRP 41 HB3 0.07 0.08 -0.08 -0.04 3.23 3.25 1aeyA5 TRP 41 HD1 -0.12 -0.09 -0.20 -0.04 7.22 6.77 1aeyA5 TRP 41 HE1 -0.11 0.02 -0.09 -0.04 10.20 9.97 1aeyA5 TRP 41 HE3 -0.00 0.02 -0.53 -0.04 7.59 7.04 1aeyA5 TRP 41 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.31 1aeyA5 TRP 41 HZ3 -0.20 0.07 -0.13 -0.04 7.13 6.83 1aeyA5 TRP 41 HH2 0.03 0.02 -0.01 -0.04 7.19 7.18 1aeyA5 TRP 42 H 0.22 0.53 0.21 -0.55 7.97 8.39 1aeyA5 TRP 42 HA 0.18 0.13 0.94 -0.75 4.62 5.11 1aeyA5 TRP 42 HB2 0.05 -0.00 -0.04 -0.04 3.23 3.20 1aeyA5 TRP 42 HB3 0.06 0.04 -0.05 -0.04 3.23 3.24 1aeyA5 TRP 42 HD1 0.07 0.07 -0.27 -0.04 7.22 7.04 1aeyA5 TRP 42 HE1 0.00 0.15 -0.06 -0.04 10.20 10.26 1aeyA5 TRP 42 HE3 0.01 -0.05 -0.20 -0.04 7.59 7.31 1aeyA5 TRP 42 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 1aeyA5 TRP 42 HZ3 0.00 -0.09 -0.28 -0.04 7.13 6.73 1aeyA5 TRP 42 HH2 -0.00 -0.04 -0.09 -0.04 7.19 7.01 1aeyA5 LYS 43 H 0.25 0.69 0.35 -0.55 8.42 9.16 1aeyA5 LYS 43 HA -0.19 0.29 0.81 -0.75 4.32 4.48 1aeyA5 LYS 43 HB2 -0.20 -0.04 0.04 -0.04 1.87 1.63 1aeyA5 LYS 43 HB3 -0.11 -0.11 0.08 -0.04 1.79 1.61 1aeyA5 LYS 43 HG2 -0.36 0.03 -0.34 -0.04 1.46 0.75 1aeyA5 LYS 43 HG3 -1.40 -0.01 -0.30 -0.04 1.46 -0.29 1aeyA5 LYS 43 HD2 -0.37 -0.06 -0.07 -0.04 1.69 1.16 1aeyA5 LYS 43 HD3 -0.17 -0.07 -0.09 -0.04 1.68 1.31 1aeyA5 LYS 43 HE2 -0.10 -0.07 -0.02 -0.04 2.99 2.76 1aeyA5 LYS 43 HE3 -0.18 0.06 -0.03 -0.04 2.99 2.81 1aeyA5 VAL 44 H -0.01 0.88 0.29 -0.55 8.24 8.85 1aeyA5 VAL 44 HA 0.03 -0.14 0.96 -0.75 4.13 4.23 1aeyA5 VAL 44 HB 0.10 0.04 -0.22 -0.04 2.12 1.99 1aeyA5 VAL 44 HG13 0.23 0.03 -0.42 -0.04 0.97 0.78 1aeyA5 VAL 44 HG23 0.10 0.01 -0.24 -0.04 0.95 0.77 1aeyA5 GLU 45 H 0.01 0.63 0.17 -0.55 8.60 8.87 1aeyA5 GLU 45 HA -0.00 0.17 0.32 -0.75 4.29 4.02 1aeyA5 GLU 45 HB2 -0.01 -0.05 -0.01 -0.04 2.09 1.98 1aeyA5 GLU 45 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 1aeyA5 GLU 45 HG2 0.00 0.05 -0.28 -0.04 2.34 2.07 1aeyA5 GLU 45 HG3 -0.01 0.06 -0.23 -0.04 2.34 2.12 1aeyA5 VAL 46 H 0.03 0.75 -0.03 -0.55 8.24 8.44 1aeyA5 VAL 46 HA 0.04 0.02 0.73 -0.75 4.13 4.16 1aeyA5 VAL 46 HB 0.07 -0.06 -0.02 -0.04 2.12 2.06 1aeyA5 VAL 46 HG13 0.07 0.05 0.07 -0.04 0.97 1.13 1aeyA5 VAL 46 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.93 1aeyA5 ASN 47 H 0.03 0.23 0.09 -0.55 8.53 8.33 1aeyA5 ASN 47 HA 0.02 0.06 0.38 -0.75 4.76 4.46 1aeyA5 ASN 47 HB2 0.02 0.02 0.26 -0.04 2.88 3.15 1aeyA5 ASN 47 HB3 0.02 0.04 0.11 -0.04 2.79 2.91 1aeyA5 ASN 47 HD21 0.03 0.05 -0.09 -0.04 7.03 6.97 1aeyA5 ASN 47 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.68 1aeyA5 ASP 48 H 0.02 0.16 0.33 -0.55 8.40 8.36 1aeyA5 ASP 48 HA 0.01 0.16 0.64 -0.75 4.63 4.68 1aeyA5 ASP 48 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 1aeyA5 ASP 48 HB3 0.01 0.00 -0.08 -0.04 2.70 2.59 1aeyA5 ARG 49 H 0.02 0.25 0.21 -0.55 8.46 8.39 1aeyA5 ARG 49 HA 0.00 0.06 0.49 -0.75 4.34 4.14 1aeyA5 ARG 49 HB2 0.03 0.09 0.30 -0.04 1.90 2.27 1aeyA5 ARG 49 HB3 0.03 0.04 0.06 -0.04 1.80 1.89 1aeyA5 ARG 49 HG2 0.02 0.04 0.02 -0.04 1.67 1.70 1aeyA5 ARG 49 HG3 0.02 -0.07 0.11 -0.04 1.67 1.69 1aeyA5 ARG 49 HD2 0.02 -0.01 0.05 -0.04 3.22 3.25 1aeyA5 ARG 49 HD3 0.03 -0.02 0.10 -0.04 3.22 3.30 1aeyA5 GLN 50 H -0.02 0.21 0.18 -0.55 8.47 8.29 1aeyA5 GLN 50 HA -0.05 0.16 0.53 -0.75 4.36 4.26 1aeyA5 GLN 50 HB2 -0.05 0.00 0.21 -0.04 2.15 2.27 1aeyA5 GLN 50 HB3 -0.08 -0.04 0.06 -0.04 2.02 1.93 1aeyA5 GLN 50 HG2 -0.03 -0.06 -0.09 -0.04 2.40 2.19 1aeyA5 GLN 50 HG3 -0.02 0.17 -0.04 -0.04 2.39 2.46 1aeyA5 GLN 50 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1aeyA5 GLN 50 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 1aeyA5 GLY 51 H -0.03 0.53 -0.02 -0.55 8.43 8.36 1aeyA5 GLY 51 HA2 -0.15 0.26 0.80 -0.51 4.01 4.41 1aeyA5 GLY 51 HA3 0.02 0.02 0.10 -0.51 4.01 3.64 1aeyA5 PHE 52 H 0.17 0.52 0.39 -0.55 8.34 8.87 1aeyA5 PHE 52 HA 0.21 0.26 0.90 -0.75 4.62 5.24 1aeyA5 PHE 52 HB2 0.00 -0.08 0.03 -0.04 3.15 3.07 1aeyA5 PHE 52 HB3 0.33 -0.01 -0.08 -0.04 3.06 3.25 1aeyA5 PHE 52 HD2 0.10 0.05 -0.34 -0.04 7.28 7.05 1aeyA5 PHE 52 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 1aeyA5 PHE 52 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 1aeyA5 VAL 53 H 0.39 0.71 0.37 -0.55 8.24 9.16 1aeyA5 VAL 53 HA 0.10 0.18 0.81 -0.75 4.13 4.46 1aeyA5 VAL 53 HB -0.00 0.06 -0.02 -0.04 2.12 2.12 1aeyA5 VAL 53 HG13 0.18 0.04 -0.22 -0.04 0.97 0.94 1aeyA5 VAL 53 HG23 0.08 0.02 -0.25 -0.04 0.95 0.76 1aeyA5 PRO 54 HA -1.69 0.19 0.65 -0.51 4.44 3.08 1aeyA5 PRO 54 HB2 -1.37 -0.10 0.14 -0.04 2.28 0.91 1aeyA5 PRO 54 HB3 -1.49 0.08 0.13 -0.04 2.02 0.70 1aeyA5 PRO 54 HG2 -1.06 0.07 0.07 -0.04 2.03 1.07 1aeyA5 PRO 54 HG3 -1.58 0.05 0.08 -0.04 2.03 0.54 1aeyA5 PRO 54 HD2 -0.72 0.13 0.16 -0.04 3.68 3.21 1aeyA5 PRO 54 HD3 -1.30 0.16 0.16 -0.04 3.65 2.63 1aeyA5 ALA 55 H -0.82 0.60 0.15 -0.55 8.40 7.78 1aeyA5 ALA 55 HA -1.36 0.03 0.22 -0.75 4.34 2.48 1aeyA5 ALA 55 HB3 -1.00 0.03 -0.40 -0.04 1.41 0.00 1aeyA5 ALA 56 H -0.71 0.03 -0.39 -0.55 8.40 6.79 1aeyA5 ALA 56 HA -0.27 0.13 0.55 -0.75 4.34 3.99 1aeyA5 ALA 56 HB3 -0.38 -0.01 0.02 -0.04 1.41 1.00 1aeyA5 TYR 57 H -0.41 0.31 -0.29 -0.55 8.29 7.34 1aeyA5 TYR 57 HA 0.11 0.11 0.39 -0.75 4.56 4.41 1aeyA5 TYR 57 HB2 -0.17 0.11 0.08 -0.04 3.06 3.04 1aeyA5 TYR 57 HB3 0.09 -0.11 0.16 -0.04 2.98 3.08 1aeyA5 TYR 57 HD2 -0.08 0.05 -0.23 -0.04 7.15 6.84 1aeyA5 TYR 57 HE2 -0.15 0.01 -0.03 -0.04 6.85 6.63 1aeyA5 VAL 58 H -0.20 0.42 -0.73 -0.55 8.24 7.19 1aeyA5 VAL 58 HA 0.00 0.24 0.83 -0.75 4.13 4.45 1aeyA5 VAL 58 HB 0.12 -0.08 -0.24 -0.04 2.12 1.89 1aeyA5 VAL 58 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.58 1aeyA5 VAL 58 HG23 -0.73 0.02 -0.17 -0.04 0.95 0.03 1aeyA5 LYS 59 H 0.06 0.54 0.19 -0.55 8.42 8.64 1aeyA5 LYS 59 HA 0.10 0.15 0.76 -0.75 4.32 4.57 1aeyA5 LYS 59 HB2 0.01 0.05 -0.06 -0.04 1.87 1.83 1aeyA5 LYS 59 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1aeyA5 LYS 59 HG2 0.05 0.00 0.04 -0.04 1.46 1.51 1aeyA5 LYS 59 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.40 1aeyA5 LYS 59 HD2 0.02 -0.07 -0.14 -0.04 1.69 1.46 1aeyA5 LYS 59 HD3 0.05 -0.02 -0.70 -0.04 1.68 0.96 1aeyA5 LYS 59 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1aeyA5 LYS 59 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1aeyA5 LYS 60 H 0.20 0.19 0.06 -0.55 8.42 8.32 1aeyA5 LYS 60 HA 0.13 0.00 0.58 -0.75 4.32 4.28 1aeyA5 LYS 60 HB2 0.09 0.08 0.05 -0.04 1.87 2.05 1aeyA5 LYS 60 HB3 0.04 -0.10 -0.11 -0.04 1.79 1.58 1aeyA5 LYS 60 HG2 0.25 -0.04 -0.13 -0.04 1.46 1.50 1aeyA5 LYS 60 HG3 0.21 0.07 -0.03 -0.04 1.46 1.66 1aeyA5 LYS 60 HD2 -0.09 -0.08 -0.11 -0.04 1.69 1.36 1aeyA5 LYS 60 HD3 -0.43 0.00 -0.10 -0.04 1.68 1.11 1aeyA5 LYS 60 HE2 -0.15 0.03 -0.05 -0.04 2.99 2.78 1aeyA5 LYS 60 HE3 -0.03 0.08 -0.06 -0.04 2.99 2.94 1aeyA5 LEU 61 H 0.05 0.50 0.41 -0.55 8.37 8.79 1aeyA5 LEU 61 HA 0.03 0.14 0.72 -0.75 4.35 4.47 1aeyA5 LEU 61 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1aeyA5 LEU 61 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 1aeyA5 LEU 61 HG 0.04 -0.07 -0.08 -0.04 1.64 1.49 1aeyA5 LEU 61 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 1aeyA5 LEU 61 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1aeyA5 ASP 62 H 0.02 0.25 0.08 -0.55 8.40 8.20 1aeyA5 ASP 62 HA 0.00 0.23 0.48 -0.75 4.63 4.59 1aeyA5 ASP 62 HB2 -0.01 -0.13 0.17 -0.04 2.71 2.70 1aeyA5 ASP 62 HB3 -0.01 0.08 0.08 -0.04 2.70 2.81