============================================================================= 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 11.674 2.887 -4.641 -99.200 -91.000 TYR 11 0.840 6.115 -4.602 -6.601 -99.200 -91.000 TRP 37 1.040 1.830 -7.738 0.246 -99.200 -91.000 TRP6 37 1.020 3.321 -7.328 -1.582 -99.200 -91.000 TRP 38 1.040 -1.483 0.761 1.529 -99.200 -91.000 TRP6 38 1.020 -0.896 3.060 1.174 -99.200 -91.000 PHE 48 1.000 -3.803 -7.400 -2.578 -99.200 -91.000 TYR 53 0.840 9.148 -1.127 -2.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeyA9 GLY 5 H -0.04 0.02 -0.10 -0.55 8.43 7.77 1aeyA9 GLY 5 HA2 -0.03 -0.03 0.16 -0.51 4.01 3.60 1aeyA9 GLY 5 HA3 -0.02 -0.09 0.19 -0.51 4.01 3.58 1aeyA9 LYS 6 H -0.03 0.17 0.03 -0.55 8.42 8.04 1aeyA9 LYS 6 HA -0.05 0.33 0.94 -0.75 4.32 4.78 1aeyA9 LYS 6 HB2 -0.02 -0.07 0.11 -0.04 1.87 1.85 1aeyA9 LYS 6 HB3 -0.03 0.08 -0.19 -0.04 1.79 1.61 1aeyA9 LYS 6 HG2 -0.04 0.08 -0.07 -0.04 1.46 1.39 1aeyA9 LYS 6 HG3 -0.03 -0.10 -0.16 -0.04 1.46 1.13 1aeyA9 LYS 6 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1aeyA9 LYS 6 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 1aeyA9 LYS 6 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1aeyA9 LYS 6 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1aeyA9 GLU 7 H -0.07 0.30 0.08 -0.55 8.60 8.36 1aeyA9 GLU 7 HA -0.03 0.04 0.35 -0.75 4.29 3.90 1aeyA9 GLU 7 HB2 -0.10 -0.03 0.00 -0.04 2.09 1.92 1aeyA9 GLU 7 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.96 1aeyA9 GLU 7 HG2 -0.10 0.08 -0.03 -0.04 2.34 2.25 1aeyA9 GLU 7 HG3 -0.09 0.07 -0.03 -0.04 2.34 2.26 1aeyA9 LEU 8 H -0.00 0.07 0.22 -0.55 8.37 8.11 1aeyA9 LEU 8 HA 0.02 0.35 0.84 -0.75 4.35 4.81 1aeyA9 LEU 8 HB2 0.01 -0.10 0.16 -0.04 1.64 1.67 1aeyA9 LEU 8 HB3 0.02 0.04 0.06 -0.04 1.64 1.73 1aeyA9 LEU 8 HG 0.01 0.18 0.04 -0.04 1.64 1.84 1aeyA9 LEU 8 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1aeyA9 LEU 8 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1aeyA9 VAL 9 H 0.05 0.55 0.24 -0.55 8.24 8.53 1aeyA9 VAL 9 HA 0.09 0.06 0.75 -0.75 4.13 4.28 1aeyA9 VAL 9 HB 0.20 0.05 -0.29 -0.04 2.12 2.04 1aeyA9 VAL 9 HG13 0.21 -0.00 -0.35 -0.04 0.97 0.79 1aeyA9 VAL 9 HG23 0.16 -0.01 -0.29 -0.04 0.95 0.77 1aeyA9 LEU 10 H 0.07 0.75 0.26 -0.55 8.37 8.90 1aeyA9 LEU 10 HA 0.03 0.22 0.82 -0.75 4.35 4.67 1aeyA9 LEU 10 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1aeyA9 LEU 10 HB3 0.02 0.03 0.18 -0.04 1.64 1.83 1aeyA9 LEU 10 HG -0.02 0.00 -0.48 -0.04 1.64 1.10 1aeyA9 LEU 10 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1aeyA9 LEU 10 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1aeyA9 ALA 11 H 0.03 0.69 0.21 -0.55 8.40 8.78 1aeyA9 ALA 11 HA 0.06 0.13 0.71 -0.75 4.34 4.49 1aeyA9 ALA 11 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1aeyA9 LEU 12 H -0.02 0.78 0.39 -0.55 8.37 8.98 1aeyA9 LEU 12 HA -0.25 0.07 0.58 -0.75 4.35 3.99 1aeyA9 LEU 12 HB2 -0.23 0.06 0.05 -0.04 1.64 1.47 1aeyA9 LEU 12 HB3 -0.60 -0.04 0.06 -0.04 1.64 1.02 1aeyA9 LEU 12 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 1aeyA9 LEU 12 HD13 0.02 0.00 -0.19 -0.04 0.93 0.72 1aeyA9 LEU 12 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.63 1aeyA9 TYR 13 H -0.04 0.20 0.02 -0.55 8.29 7.92 1aeyA9 TYR 13 HA -0.07 0.15 0.79 -0.75 4.56 4.68 1aeyA9 TYR 13 HB2 -0.32 -0.01 -0.03 -0.04 3.06 2.66 1aeyA9 TYR 13 HB3 -0.24 0.01 -0.06 -0.04 2.98 2.65 1aeyA9 TYR 13 HD2 -0.24 -0.05 -0.01 -0.04 7.15 6.82 1aeyA9 TYR 13 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.73 1aeyA9 ASP 14 H 0.10 0.21 0.09 -0.55 8.40 8.26 1aeyA9 ASP 14 HA 0.07 0.09 0.78 -0.75 4.63 4.82 1aeyA9 ASP 14 HB2 0.04 0.02 0.24 -0.04 2.71 2.98 1aeyA9 ASP 14 HB3 0.03 0.05 0.19 -0.04 2.70 2.93 1aeyA9 TYR 15 H 0.23 0.62 0.07 -0.55 8.29 8.67 1aeyA9 TYR 15 HA 0.09 0.05 0.57 -0.75 4.56 4.52 1aeyA9 TYR 15 HB2 0.23 -0.06 0.01 -0.04 3.06 3.20 1aeyA9 TYR 15 HB3 0.19 0.03 0.18 -0.04 2.98 3.34 1aeyA9 TYR 15 HD2 0.27 -0.04 -0.02 -0.04 7.15 7.32 1aeyA9 TYR 15 HE2 0.27 0.04 -0.04 -0.04 6.85 7.08 1aeyA9 GLN 16 H -0.28 0.18 0.21 -0.55 8.47 8.03 1aeyA9 GLN 16 HA -0.18 0.00 0.80 -0.75 4.36 4.22 1aeyA9 GLN 16 HB2 -0.15 0.04 0.08 -0.04 2.15 2.08 1aeyA9 GLN 16 HB3 -0.11 0.01 0.07 -0.04 2.02 1.94 1aeyA9 GLN 16 HG2 -0.06 0.07 -0.02 -0.04 2.40 2.35 1aeyA9 GLN 16 HG3 -0.05 0.01 0.01 -0.04 2.39 2.32 1aeyA9 GLN 16 HE21 -0.04 0.02 0.02 -0.04 6.97 6.93 1aeyA9 GLN 16 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 1aeyA9 GLU 17 H -0.14 0.02 -0.03 -0.55 8.60 7.91 1aeyA9 GLU 17 HA -0.02 0.07 0.15 -0.75 4.29 3.73 1aeyA9 GLU 17 HB2 0.02 0.10 -0.20 -0.04 2.09 1.97 1aeyA9 GLU 17 HB3 0.04 -0.11 -0.45 -0.04 1.99 1.44 1aeyA9 GLU 17 HG2 -0.04 -0.01 -0.18 -0.04 2.34 2.08 1aeyA9 GLU 17 HG3 -0.00 0.11 -0.13 -0.04 2.34 2.27 1aeyA9 LYS 18 H 0.08 0.01 0.16 -0.55 8.42 8.11 1aeyA9 LYS 18 HA 0.03 0.21 0.79 -0.75 4.32 4.58 1aeyA9 LYS 18 HB2 0.16 -0.06 0.08 -0.04 1.87 2.02 1aeyA9 LYS 18 HB3 0.13 0.00 0.09 -0.04 1.79 1.98 1aeyA9 LYS 18 HG2 0.23 0.11 -0.25 -0.04 1.46 1.50 1aeyA9 LYS 18 HG3 0.53 -0.04 -0.03 -0.04 1.46 1.89 1aeyA9 LYS 18 HD2 0.17 -0.05 0.01 -0.04 1.69 1.78 1aeyA9 LYS 18 HD3 0.07 0.06 0.02 -0.04 1.68 1.78 1aeyA9 LYS 18 HE2 0.30 -0.05 -0.02 -0.04 2.99 3.18 1aeyA9 LYS 18 HE3 0.10 -0.04 -0.01 -0.04 2.99 3.00 1aeyA9 SER 19 H -0.04 0.13 0.21 -0.55 8.46 8.22 1aeyA9 SER 19 HA -0.03 0.21 0.32 -0.75 4.49 4.23 1aeyA9 SER 19 HB2 -0.06 0.08 0.20 -0.04 3.95 4.13 1aeyA9 SER 19 HB3 -0.08 0.12 -0.12 -0.04 3.93 3.81 1aeyA9 PRO 20 HA -0.00 0.12 0.38 -0.51 4.44 4.43 1aeyA9 PRO 20 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1aeyA9 PRO 20 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1aeyA9 PRO 20 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 1aeyA9 PRO 20 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1aeyA9 PRO 20 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 1aeyA9 PRO 20 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 1aeyA9 ARG 21 H -0.05 -0.07 -0.52 -0.55 8.46 7.27 1aeyA9 ARG 21 HA 0.09 0.15 0.68 -0.75 4.34 4.50 1aeyA9 ARG 21 HB2 -0.19 -0.06 0.02 -0.04 1.90 1.62 1aeyA9 ARG 21 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 1aeyA9 ARG 21 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1aeyA9 ARG 21 HG3 -0.09 -0.07 0.00 -0.04 1.67 1.47 1aeyA9 ARG 21 HD2 -0.20 0.02 -0.01 -0.04 3.22 2.99 1aeyA9 ARG 21 HD3 -0.14 0.02 -0.01 -0.04 3.22 3.04 1aeyA9 GLU 22 H -0.06 -0.03 -0.02 -0.55 8.60 7.94 1aeyA9 GLU 22 HA 0.16 0.10 0.66 -0.75 4.29 4.46 1aeyA9 GLU 22 HB2 -0.02 -0.33 0.25 -0.04 2.09 1.96 1aeyA9 GLU 22 HB3 0.27 0.15 0.14 -0.04 1.99 2.51 1aeyA9 GLU 22 HG2 -0.51 0.00 0.00 -0.04 2.34 1.79 1aeyA9 GLU 22 HG3 -0.44 0.08 -0.11 -0.04 2.34 1.84 1aeyA9 VAL 23 H 0.25 0.68 0.29 -0.55 8.24 8.91 1aeyA9 VAL 23 HA 0.08 0.07 0.70 -0.75 4.13 4.22 1aeyA9 VAL 23 HB 0.07 0.02 0.06 -0.04 2.12 2.24 1aeyA9 VAL 23 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 1aeyA9 VAL 23 HG23 0.11 0.01 -0.23 -0.04 0.95 0.80 1aeyA9 THR 24 H 0.06 0.09 0.15 -0.55 8.28 8.03 1aeyA9 THR 24 HA 0.08 0.27 0.66 -0.75 4.39 4.65 1aeyA9 THR 24 HB -0.03 -0.23 0.21 -0.04 4.32 4.23 1aeyA9 THR 24 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1aeyA9 MET 25 H 0.17 0.78 0.32 -0.55 8.47 9.19 1aeyA9 MET 25 HA 0.10 0.02 0.41 -0.75 4.52 4.30 1aeyA9 MET 25 HB2 0.12 -0.02 0.04 -0.04 2.15 2.25 1aeyA9 MET 25 HB3 0.17 0.08 -0.09 -0.04 2.03 2.15 1aeyA9 MET 25 HG2 0.39 0.05 0.04 -0.04 2.63 3.07 1aeyA9 MET 25 HG3 0.22 0.04 -0.05 -0.04 2.56 2.73 1aeyA9 MET 25 HE3 0.22 -0.01 -0.05 -0.04 2.10 2.22 1aeyA9 LYS 26 H 0.06 0.14 0.11 -0.55 8.42 8.18 1aeyA9 LYS 26 HA 0.05 0.08 0.85 -0.75 4.32 4.55 1aeyA9 LYS 26 HB2 0.03 0.00 0.03 -0.04 1.87 1.89 1aeyA9 LYS 26 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 1aeyA9 LYS 26 HG2 0.04 -0.06 -0.11 -0.04 1.46 1.29 1aeyA9 LYS 26 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 1aeyA9 LYS 26 HD2 0.04 0.07 -0.49 -0.04 1.69 1.27 1aeyA9 LYS 26 HD3 0.02 0.01 -0.16 -0.04 1.68 1.50 1aeyA9 LYS 26 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1aeyA9 LYS 26 HE3 0.03 -0.04 0.04 -0.04 2.99 2.97 1aeyA9 LYS 27 H 0.02 0.05 -0.14 -0.55 8.42 7.80 1aeyA9 LYS 27 HA -0.04 0.10 -0.02 -0.75 4.32 3.61 1aeyA9 LYS 27 HB2 -0.05 -0.15 -0.22 -0.04 1.87 1.41 1aeyA9 LYS 27 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 1aeyA9 LYS 27 HG2 -0.07 0.02 -0.28 -0.04 1.46 1.09 1aeyA9 LYS 27 HG3 -0.17 0.13 -0.20 -0.04 1.46 1.18 1aeyA9 LYS 27 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.50 1aeyA9 LYS 27 HD3 -0.10 0.03 -0.02 -0.04 1.68 1.54 1aeyA9 LYS 27 HE2 -0.05 0.00 0.04 -0.04 2.99 2.94 1aeyA9 LYS 27 HE3 -0.15 0.14 0.09 -0.04 2.99 3.03 1aeyA9 GLY 28 H -0.03 0.69 0.27 -0.55 8.43 8.82 1aeyA9 GLY 28 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.85 1aeyA9 GLY 28 HA3 -0.01 0.12 0.72 -0.51 4.01 4.34 1aeyA9 ASP 29 H 0.02 0.56 -0.12 -0.55 8.40 8.31 1aeyA9 ASP 29 HA 0.02 0.02 0.39 -0.75 4.63 4.30 1aeyA9 ASP 29 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 1aeyA9 ASP 29 HB3 0.04 0.01 -0.06 -0.04 2.70 2.65 1aeyA9 ILE 30 H 0.02 0.15 0.23 -0.55 8.25 8.10 1aeyA9 ILE 30 HA 0.03 0.20 0.94 -0.75 4.18 4.60 1aeyA9 ILE 30 HB 0.02 -0.04 0.26 -0.04 1.89 2.09 1aeyA9 ILE 30 HG12 0.01 0.06 0.14 -0.04 1.49 1.66 1aeyA9 ILE 30 HG13 0.01 -0.03 0.07 -0.04 1.21 1.23 1aeyA9 ILE 30 HG23 0.02 0.00 -0.00 -0.04 0.93 0.90 1aeyA9 ILE 30 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 1aeyA9 LEU 31 H 0.05 0.68 0.30 -0.55 8.37 8.86 1aeyA9 LEU 31 HA 0.04 0.11 0.68 -0.75 4.35 4.43 1aeyA9 LEU 31 HB2 0.09 -0.03 -0.10 -0.04 1.64 1.56 1aeyA9 LEU 31 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 1aeyA9 LEU 31 HG 0.07 0.12 -0.18 -0.04 1.64 1.61 1aeyA9 LEU 31 HD13 0.12 -0.01 -0.17 -0.04 0.93 0.83 1aeyA9 LEU 31 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1aeyA9 THR 32 H 0.04 0.36 0.10 -0.55 8.28 8.22 1aeyA9 THR 32 HA 0.01 0.20 0.72 -0.75 4.39 4.57 1aeyA9 THR 32 HB 0.01 0.13 0.23 -0.04 4.32 4.65 1aeyA9 THR 32 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1aeyA9 LEU 33 H 0.01 0.72 0.10 -0.55 8.37 8.64 1aeyA9 LEU 33 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1aeyA9 LEU 33 HB2 0.07 -0.03 -0.15 -0.04 1.64 1.48 1aeyA9 LEU 33 HB3 -0.05 0.15 -0.01 -0.04 1.64 1.69 1aeyA9 LEU 33 HG -0.26 -0.02 -0.53 -0.04 1.64 0.78 1aeyA9 LEU 33 HD13 -0.16 0.03 -0.33 -0.04 0.93 0.42 1aeyA9 LEU 33 HD23 -0.58 -0.01 -0.17 -0.04 0.89 0.08 1aeyA9 LEU 34 H -0.04 0.50 0.47 -0.55 8.37 8.76 1aeyA9 LEU 34 HA -0.06 0.14 0.75 -0.75 4.35 4.42 1aeyA9 LEU 34 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.48 1aeyA9 LEU 34 HB3 -0.07 0.01 -0.00 -0.04 1.64 1.54 1aeyA9 LEU 34 HG -0.04 0.02 -0.02 -0.04 1.64 1.55 1aeyA9 LEU 34 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.73 1aeyA9 LEU 34 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 1aeyA9 ASN 35 H -0.07 0.59 0.25 -0.55 8.53 8.75 1aeyA9 ASN 35 HA -0.12 0.15 0.83 -0.75 4.76 4.87 1aeyA9 ASN 35 HB2 -0.02 0.08 -0.04 -0.04 2.88 2.86 1aeyA9 ASN 35 HB3 0.03 -0.08 0.23 -0.04 2.79 2.93 1aeyA9 ASN 35 HD21 0.04 0.05 -0.04 -0.04 7.03 7.04 1aeyA9 ASN 35 HD22 0.06 0.04 -0.09 -0.04 7.74 7.71 1aeyA9 SER 36 H -0.32 0.29 0.11 -0.55 8.46 7.99 1aeyA9 SER 36 HA -1.80 0.14 0.63 -0.75 4.49 2.70 1aeyA9 SER 36 HB2 -0.72 0.05 0.02 -0.04 3.95 3.26 1aeyA9 SER 36 HB3 -0.88 0.05 0.02 -0.04 3.93 3.08 1aeyA9 THR 37 H -0.15 0.11 0.03 -0.55 8.28 7.73 1aeyA9 THR 37 HA 0.01 0.11 0.20 -0.75 4.39 3.96 1aeyA9 THR 37 HB 0.01 0.06 0.12 -0.04 4.32 4.48 1aeyA9 THR 37 HG23 -0.04 0.01 0.06 -0.04 1.22 1.20 1aeyA9 ASN 38 H 0.10 0.08 -1.13 -0.55 8.53 7.04 1aeyA9 ASN 38 HA 0.15 0.11 0.58 -0.75 4.76 4.85 1aeyA9 ASN 38 HB2 0.40 0.03 -0.15 -0.04 2.88 3.12 1aeyA9 ASN 38 HB3 0.32 -0.07 -0.09 -0.04 2.79 2.91 1aeyA9 ASN 38 HD21 0.16 -0.01 0.06 -0.04 7.03 7.21 1aeyA9 ASN 38 HD22 0.20 -0.01 -0.02 -0.04 7.74 7.87 1aeyA9 LYS 39 H 0.40 0.59 -0.06 -0.55 8.42 8.79 1aeyA9 LYS 39 HA 0.45 0.07 0.34 -0.75 4.32 4.44 1aeyA9 LYS 39 HB2 0.12 0.03 -0.24 -0.04 1.87 1.73 1aeyA9 LYS 39 HB3 0.07 0.06 0.19 -0.04 1.79 2.07 1aeyA9 LYS 39 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.30 1aeyA9 LYS 39 HG3 0.12 -0.00 0.01 -0.04 1.46 1.55 1aeyA9 LYS 39 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1aeyA9 LYS 39 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 1aeyA9 LYS 39 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.85 1aeyA9 LYS 39 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1aeyA9 ASP 40 H 0.08 0.63 -0.11 -0.55 8.40 8.45 1aeyA9 ASP 40 HA -0.30 0.09 0.40 -0.75 4.63 4.07 1aeyA9 ASP 40 HB2 -0.09 -0.02 0.14 -0.04 2.71 2.70 1aeyA9 ASP 40 HB3 -0.40 -0.02 0.02 -0.04 2.70 2.25 1aeyA9 TRP 41 H 0.16 0.19 -0.03 -0.55 7.97 7.74 1aeyA9 TRP 41 HA 0.01 0.20 0.78 -0.75 4.62 4.86 1aeyA9 TRP 41 HB2 -0.15 -0.00 0.14 -0.04 3.23 3.17 1aeyA9 TRP 41 HB3 -0.04 0.02 -0.04 -0.04 3.23 3.13 1aeyA9 TRP 41 HD1 -0.14 0.02 -0.01 -0.04 7.22 7.04 1aeyA9 TRP 41 HE1 -0.09 0.02 -0.05 -0.04 10.20 10.05 1aeyA9 TRP 41 HE3 0.03 0.06 -0.47 -0.04 7.59 7.17 1aeyA9 TRP 41 HZ2 -0.02 0.03 -0.05 -0.04 7.44 7.35 1aeyA9 TRP 41 HZ3 -0.09 0.04 -0.15 -0.04 7.13 6.89 1aeyA9 TRP 41 HH2 0.10 0.03 -0.04 -0.04 7.19 7.24 1aeyA9 TRP 42 H 0.33 0.36 0.09 -0.55 7.97 8.20 1aeyA9 TRP 42 HA 0.18 0.14 0.66 -0.75 4.62 4.84 1aeyA9 TRP 42 HB2 0.08 0.01 -0.01 -0.04 3.23 3.27 1aeyA9 TRP 42 HB3 0.07 0.01 -0.11 -0.04 3.23 3.16 1aeyA9 TRP 42 HD1 0.06 -0.17 -0.38 -0.04 7.22 6.69 1aeyA9 TRP 42 HE1 0.00 0.01 0.13 -0.04 10.20 10.30 1aeyA9 TRP 42 HE3 0.02 -0.04 -0.15 -0.04 7.59 7.39 1aeyA9 TRP 42 HZ2 -0.00 0.00 0.02 -0.04 7.44 7.42 1aeyA9 TRP 42 HZ3 0.01 -0.07 -0.14 -0.04 7.13 6.90 1aeyA9 TRP 42 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 1aeyA9 LYS 43 H 0.20 0.33 0.27 -0.55 8.42 8.66 1aeyA9 LYS 43 HA -0.19 0.27 0.78 -0.75 4.32 4.42 1aeyA9 LYS 43 HB2 -0.28 0.03 0.01 -0.04 1.87 1.59 1aeyA9 LYS 43 HB3 -0.12 -0.14 0.09 -0.04 1.79 1.58 1aeyA9 LYS 43 HG2 -0.30 0.02 -0.25 -0.04 1.46 0.90 1aeyA9 LYS 43 HG3 -0.99 0.03 -0.32 -0.04 1.46 0.14 1aeyA9 LYS 43 HD2 -0.53 -0.02 -0.10 -0.04 1.69 1.01 1aeyA9 LYS 43 HD3 -0.19 -0.05 -0.11 -0.04 1.68 1.28 1aeyA9 LYS 43 HE2 -0.22 -0.01 -0.24 -0.04 2.99 2.48 1aeyA9 LYS 43 HE3 -0.46 0.06 -0.15 -0.04 2.99 2.40 1aeyA9 VAL 44 H -0.05 0.88 0.34 -0.55 8.24 8.86 1aeyA9 VAL 44 HA -0.00 -0.07 0.94 -0.75 4.13 4.25 1aeyA9 VAL 44 HB 0.06 0.05 -0.33 -0.04 2.12 1.86 1aeyA9 VAL 44 HG13 0.18 0.02 -0.43 -0.04 0.97 0.70 1aeyA9 VAL 44 HG23 0.08 0.02 -0.37 -0.04 0.95 0.64 1aeyA9 GLU 45 H -0.00 0.80 0.27 -0.55 8.60 9.11 1aeyA9 GLU 45 HA -0.02 0.16 0.68 -0.75 4.29 4.36 1aeyA9 GLU 45 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 1aeyA9 GLU 45 HB3 -0.01 0.02 0.14 -0.04 1.99 2.10 1aeyA9 GLU 45 HG2 -0.00 0.02 -0.27 -0.04 2.34 2.04 1aeyA9 GLU 45 HG3 -0.01 0.00 -0.22 -0.04 2.34 2.07 1aeyA9 VAL 46 H 0.01 0.76 0.05 -0.55 8.24 8.51 1aeyA9 VAL 46 HA 0.03 0.06 0.80 -0.75 4.13 4.27 1aeyA9 VAL 46 HB 0.06 -0.03 -0.14 -0.04 2.12 1.97 1aeyA9 VAL 46 HG13 0.05 0.03 -0.01 -0.04 0.97 1.00 1aeyA9 VAL 46 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 1aeyA9 ASN 47 H 0.02 0.22 0.04 -0.55 8.53 8.26 1aeyA9 ASN 47 HA 0.01 0.07 0.38 -0.75 4.76 4.47 1aeyA9 ASN 47 HB2 0.02 0.01 0.32 -0.04 2.88 3.19 1aeyA9 ASN 47 HB3 0.01 0.04 0.11 -0.04 2.79 2.92 1aeyA9 ASN 47 HD21 0.03 0.07 -0.19 -0.04 7.03 6.90 1aeyA9 ASN 47 HD22 0.03 0.00 -0.08 -0.04 7.74 7.65 1aeyA9 ASP 48 H 0.01 0.21 0.35 -0.55 8.40 8.43 1aeyA9 ASP 48 HA 0.00 0.13 0.49 -0.75 4.63 4.49 1aeyA9 ASP 48 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 1aeyA9 ASP 48 HB3 0.00 -0.00 -0.18 -0.04 2.70 2.48 1aeyA9 ARG 49 H 0.01 0.52 0.26 -0.55 8.46 8.70 1aeyA9 ARG 49 HA -0.00 0.14 0.83 -0.75 4.34 4.55 1aeyA9 ARG 49 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 1aeyA9 ARG 49 HB3 0.02 0.00 0.16 -0.04 1.80 1.94 1aeyA9 ARG 49 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 1aeyA9 ARG 49 HG3 -0.00 0.08 -0.16 -0.04 1.67 1.55 1aeyA9 ARG 49 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 1aeyA9 ARG 49 HD3 -0.00 0.02 0.07 -0.04 3.22 3.27 1aeyA9 GLN 50 H -0.02 0.21 0.12 -0.55 8.47 8.23 1aeyA9 GLN 50 HA -0.05 0.24 0.94 -0.75 4.36 4.73 1aeyA9 GLN 50 HB2 -0.05 -0.01 0.21 -0.04 2.15 2.26 1aeyA9 GLN 50 HB3 -0.09 -0.01 0.02 -0.04 2.02 1.91 1aeyA9 GLN 50 HG2 -0.04 -0.01 -0.06 -0.04 2.40 2.25 1aeyA9 GLN 50 HG3 -0.03 0.01 -0.10 -0.04 2.39 2.23 1aeyA9 GLN 50 HE21 -0.05 -0.01 -0.07 -0.04 6.97 6.79 1aeyA9 GLN 50 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 1aeyA9 GLY 51 H -0.07 0.60 0.26 -0.55 8.43 8.67 1aeyA9 GLY 51 HA2 -0.19 0.21 0.80 -0.51 4.01 4.32 1aeyA9 GLY 51 HA3 -0.02 0.01 0.13 -0.51 4.01 3.62 1aeyA9 PHE 52 H 0.11 0.51 0.27 -0.55 8.34 8.68 1aeyA9 PHE 52 HA 0.18 0.24 0.73 -0.75 4.62 5.02 1aeyA9 PHE 52 HB2 -0.14 -0.10 -0.10 -0.04 3.15 2.77 1aeyA9 PHE 52 HB3 0.25 -0.01 -0.15 -0.04 3.06 3.11 1aeyA9 PHE 52 HD2 0.07 0.09 -0.40 -0.04 7.28 7.00 1aeyA9 PHE 52 HE2 0.04 0.01 -0.05 -0.04 7.38 7.34 1aeyA9 PHE 52 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 1aeyA9 VAL 53 H 0.42 0.73 0.29 -0.55 8.24 9.14 1aeyA9 VAL 53 HA 0.26 0.18 0.71 -0.75 4.13 4.52 1aeyA9 VAL 53 HB 0.10 0.03 -0.02 -0.04 2.12 2.19 1aeyA9 VAL 53 HG13 0.21 0.05 -0.30 -0.04 0.97 0.88 1aeyA9 VAL 53 HG23 0.19 0.02 -0.28 -0.04 0.95 0.84 1aeyA9 PRO 54 HA -0.77 0.17 0.69 -0.51 4.44 4.01 1aeyA9 PRO 54 HB2 -1.02 -0.13 0.14 -0.04 2.28 1.23 1aeyA9 PRO 54 HB3 -1.08 0.07 0.11 -0.04 2.02 1.08 1aeyA9 PRO 54 HG2 -0.90 0.06 0.06 -0.04 2.03 1.21 1aeyA9 PRO 54 HG3 -0.72 0.05 0.05 -0.04 2.03 1.37 1aeyA9 PRO 54 HD2 -0.60 0.10 0.17 -0.04 3.68 3.31 1aeyA9 PRO 54 HD3 -0.79 0.18 0.13 -0.04 3.65 3.13 1aeyA9 ALA 55 H -0.56 0.73 0.45 -0.55 8.40 8.48 1aeyA9 ALA 55 HA -1.04 -0.00 0.38 -0.75 4.34 2.92 1aeyA9 ALA 55 HB3 -1.44 -0.04 0.12 -0.04 1.41 0.02 1aeyA9 ALA 56 H -0.61 0.05 -0.29 -0.55 8.40 7.00 1aeyA9 ALA 56 HA -0.29 0.08 0.39 -0.75 4.34 3.77 1aeyA9 ALA 56 HB3 -0.46 -0.01 0.04 -0.04 1.41 0.94 1aeyA9 TYR 57 H -0.28 0.24 -0.32 -0.55 8.29 7.38 1aeyA9 TYR 57 HA 0.16 0.09 0.34 -0.75 4.56 4.39 1aeyA9 TYR 57 HB2 -0.09 0.15 0.07 -0.04 3.06 3.15 1aeyA9 TYR 57 HB3 0.20 -0.14 0.14 -0.04 2.98 3.15 1aeyA9 TYR 57 HD2 -0.09 0.04 -0.14 -0.04 7.15 6.92 1aeyA9 TYR 57 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.72 1aeyA9 VAL 58 H -0.11 0.48 -0.45 -0.55 8.24 7.61 1aeyA9 VAL 58 HA 0.05 0.21 0.97 -0.75 4.13 4.61 1aeyA9 VAL 58 HB 0.17 -0.08 -0.20 -0.04 2.12 1.97 1aeyA9 VAL 58 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.75 1aeyA9 VAL 58 HG23 -0.10 0.02 -0.06 -0.04 0.95 0.76 1aeyA9 LYS 59 H 0.05 0.68 0.22 -0.55 8.42 8.81 1aeyA9 LYS 59 HA 0.05 0.16 0.83 -0.75 4.32 4.61 1aeyA9 LYS 59 HB2 0.01 0.04 -0.00 -0.04 1.87 1.88 1aeyA9 LYS 59 HB3 0.02 -0.05 0.15 -0.04 1.79 1.87 1aeyA9 LYS 59 HG2 0.04 0.04 -0.26 -0.04 1.46 1.24 1aeyA9 LYS 59 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1aeyA9 LYS 59 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1aeyA9 LYS 59 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1aeyA9 LYS 59 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1aeyA9 LYS 59 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1aeyA9 LYS 60 H 0.18 0.22 0.07 -0.55 8.42 8.34 1aeyA9 LYS 60 HA 0.15 0.02 0.63 -0.75 4.32 4.37 1aeyA9 LYS 60 HB2 0.36 0.03 0.04 -0.04 1.87 2.26 1aeyA9 LYS 60 HB3 0.17 0.03 0.07 -0.04 1.79 2.02 1aeyA9 LYS 60 HG2 0.04 -0.20 -0.23 -0.04 1.46 1.04 1aeyA9 LYS 60 HG3 0.05 0.12 -0.01 -0.04 1.46 1.57 1aeyA9 LYS 60 HD2 -0.09 0.03 -0.07 -0.04 1.69 1.52 1aeyA9 LYS 60 HD3 -0.18 -0.02 -0.07 -0.04 1.68 1.37 1aeyA9 LYS 60 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1aeyA9 LYS 60 HE3 0.11 0.01 -0.04 -0.04 2.99 3.03 1aeyA9 LEU 61 H 0.06 0.51 0.32 -0.55 8.37 8.71 1aeyA9 LEU 61 HA 0.03 0.14 0.62 -0.75 4.35 4.39 1aeyA9 LEU 61 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 1aeyA9 LEU 61 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 1aeyA9 LEU 61 HG 0.04 -0.07 -0.18 -0.04 1.64 1.38 1aeyA9 LEU 61 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1aeyA9 LEU 61 HD23 0.03 0.02 -0.12 -0.04 0.89 0.78 1aeyA9 ASP 62 H 0.02 0.25 0.06 -0.55 8.40 8.18 1aeyA9 ASP 62 HA 0.01 0.21 0.47 -0.75 4.63 4.56 1aeyA9 ASP 62 HB2 -0.01 -0.05 0.14 -0.04 2.71 2.74 1aeyA9 ASP 62 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77