============================================================================= 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 11.762 3.063 -4.221 -99.200 -91.000 TYR 11 0.840 5.784 -4.939 -6.681 -99.200 -91.000 TRP 37 1.040 2.511 -6.879 0.355 -99.200 -91.000 TRP6 37 1.020 3.567 -6.879 -1.794 -99.200 -91.000 TRP 38 1.040 -1.476 1.044 1.370 -99.200 -91.000 TRP6 38 1.020 -0.964 3.340 0.925 -99.200 -91.000 PHE 48 1.000 -3.851 -7.463 -2.491 -99.200 -91.000 TYR 53 0.840 9.112 -0.970 -2.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeyA15 GLY 5 H -0.09 0.02 -0.07 -0.55 8.43 7.74 1aeyA15 GLY 5 HA2 -0.06 0.07 0.11 -0.51 4.01 3.62 1aeyA15 GLY 5 HA3 -0.05 -0.09 0.17 -0.51 4.01 3.53 1aeyA15 LYS 6 H -0.04 0.14 -0.01 -0.55 8.42 7.96 1aeyA15 LYS 6 HA -0.03 0.41 0.49 -0.75 4.32 4.43 1aeyA15 LYS 6 HB2 -0.02 -0.04 0.18 -0.04 1.87 1.95 1aeyA15 LYS 6 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 1aeyA15 LYS 6 HG2 -0.03 -0.11 0.00 -0.04 1.46 1.29 1aeyA15 LYS 6 HG3 -0.02 0.00 0.02 -0.04 1.46 1.43 1aeyA15 LYS 6 HD2 -0.03 0.16 -0.17 -0.04 1.69 1.61 1aeyA15 LYS 6 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 1aeyA15 LYS 6 HE2 -0.01 0.06 -0.00 -0.04 2.99 3.00 1aeyA15 LYS 6 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1aeyA15 GLU 7 H -0.06 0.33 -0.34 -0.55 8.60 7.98 1aeyA15 GLU 7 HA -0.02 0.06 0.44 -0.75 4.29 4.02 1aeyA15 GLU 7 HB2 -0.08 -0.03 -0.02 -0.04 2.09 1.91 1aeyA15 GLU 7 HB3 -0.03 0.11 -0.06 -0.04 1.99 1.96 1aeyA15 GLU 7 HG2 -0.07 0.19 -0.06 -0.04 2.34 2.36 1aeyA15 GLU 7 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 1aeyA15 LEU 8 H 0.00 0.08 0.21 -0.55 8.37 8.12 1aeyA15 LEU 8 HA 0.03 0.37 0.83 -0.75 4.35 4.83 1aeyA15 LEU 8 HB2 0.02 -0.12 0.15 -0.04 1.64 1.64 1aeyA15 LEU 8 HB3 0.02 0.08 0.07 -0.04 1.64 1.77 1aeyA15 LEU 8 HG 0.01 -0.04 0.10 -0.04 1.64 1.66 1aeyA15 LEU 8 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1aeyA15 LEU 8 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 1aeyA15 VAL 9 H 0.06 0.58 0.13 -0.55 8.24 8.46 1aeyA15 VAL 9 HA 0.09 0.01 0.87 -0.75 4.13 4.35 1aeyA15 VAL 9 HB 0.25 0.05 -0.29 -0.04 2.12 2.08 1aeyA15 VAL 9 HG13 0.13 0.04 -0.40 -0.04 0.97 0.71 1aeyA15 VAL 9 HG23 0.20 -0.00 -0.28 -0.04 0.95 0.83 1aeyA15 LEU 10 H 0.07 0.70 0.28 -0.55 8.37 8.87 1aeyA15 LEU 10 HA 0.03 0.17 0.67 -0.75 4.35 4.46 1aeyA15 LEU 10 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1aeyA15 LEU 10 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 1aeyA15 LEU 10 HG -0.03 0.01 -0.44 -0.04 1.64 1.14 1aeyA15 LEU 10 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1aeyA15 LEU 10 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.76 1aeyA15 ALA 11 H 0.02 0.67 0.24 -0.55 8.40 8.79 1aeyA15 ALA 11 HA 0.04 0.17 0.72 -0.75 4.34 4.51 1aeyA15 ALA 11 HB3 0.05 -0.03 0.16 -0.04 1.41 1.55 1aeyA15 LEU 12 H 0.00 0.78 0.33 -0.55 8.37 8.94 1aeyA15 LEU 12 HA -0.22 0.05 0.43 -0.75 4.35 3.86 1aeyA15 LEU 12 HB2 -0.00 -0.00 -0.01 -0.04 1.64 1.59 1aeyA15 LEU 12 HB3 -0.43 -0.03 0.00 -0.04 1.64 1.13 1aeyA15 LEU 12 HG -0.03 0.06 -0.26 -0.04 1.64 1.38 1aeyA15 LEU 12 HD13 0.02 0.02 -0.19 -0.04 0.93 0.74 1aeyA15 LEU 12 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 1aeyA15 TYR 13 H -0.00 0.24 0.00 -0.55 8.29 7.98 1aeyA15 TYR 13 HA -0.13 0.15 0.76 -0.75 4.56 4.58 1aeyA15 TYR 13 HB2 -0.69 -0.02 -0.04 -0.04 3.06 2.27 1aeyA15 TYR 13 HB3 -0.41 -0.00 -0.03 -0.04 2.98 2.50 1aeyA15 TYR 13 HD2 -0.26 -0.05 -0.04 -0.04 7.15 6.75 1aeyA15 TYR 13 HE2 -0.07 0.02 -0.03 -0.04 6.85 6.72 1aeyA15 ASP 14 H 0.07 0.19 0.08 -0.55 8.40 8.19 1aeyA15 ASP 14 HA 0.05 0.08 0.64 -0.75 4.63 4.66 1aeyA15 ASP 14 HB2 0.03 0.03 0.25 -0.04 2.71 2.97 1aeyA15 ASP 14 HB3 0.02 0.06 0.16 -0.04 2.70 2.90 1aeyA15 TYR 15 H 0.19 0.45 0.20 -0.55 8.29 8.59 1aeyA15 TYR 15 HA 0.10 0.07 0.64 -0.75 4.56 4.62 1aeyA15 TYR 15 HB2 0.25 -0.03 -0.02 -0.04 3.06 3.22 1aeyA15 TYR 15 HB3 0.15 0.02 0.19 -0.04 2.98 3.30 1aeyA15 TYR 15 HD2 0.23 0.03 0.01 -0.04 7.15 7.37 1aeyA15 TYR 15 HE2 0.30 0.01 -0.02 -0.04 6.85 7.09 1aeyA15 GLN 16 H -0.28 0.20 0.18 -0.55 8.47 8.02 1aeyA15 GLN 16 HA -0.21 0.01 0.80 -0.75 4.36 4.20 1aeyA15 GLN 16 HB2 -0.11 0.06 0.02 -0.04 2.15 2.07 1aeyA15 GLN 16 HB3 -0.09 -0.00 0.04 -0.04 2.02 1.92 1aeyA15 GLN 16 HG2 -0.09 -0.01 0.12 -0.04 2.40 2.39 1aeyA15 GLN 16 HG3 -0.13 0.04 -0.02 -0.04 2.39 2.24 1aeyA15 GLN 16 HE21 -0.04 0.08 -0.05 -0.04 6.97 6.92 1aeyA15 GLN 16 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1aeyA15 GLU 17 H -0.17 0.05 -0.05 -0.55 8.60 7.88 1aeyA15 GLU 17 HA -0.01 0.01 0.15 -0.75 4.29 3.69 1aeyA15 GLU 17 HB2 0.09 0.24 -0.40 -0.04 2.09 1.97 1aeyA15 GLU 17 HB3 0.07 -0.14 -0.48 -0.04 1.99 1.40 1aeyA15 GLU 17 HG2 -0.03 -0.09 -0.06 -0.04 2.34 2.12 1aeyA15 GLU 17 HG3 0.00 0.02 -0.39 -0.04 2.34 1.93 1aeyA15 LYS 18 H 0.23 0.05 0.14 -0.55 8.42 8.29 1aeyA15 LYS 18 HA 0.05 0.15 0.58 -0.75 4.32 4.35 1aeyA15 LYS 18 HB2 0.21 0.04 0.10 -0.04 1.87 2.18 1aeyA15 LYS 18 HB3 0.02 -0.10 0.14 -0.04 1.79 1.82 1aeyA15 LYS 18 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1aeyA15 LYS 18 HG3 -0.02 -0.00 -0.22 -0.04 1.46 1.18 1aeyA15 LYS 18 HD2 0.04 0.05 0.09 -0.04 1.69 1.82 1aeyA15 LYS 18 HD3 0.09 0.01 0.02 -0.04 1.68 1.76 1aeyA15 LYS 18 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1aeyA15 LYS 18 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1aeyA15 SER 19 H 0.03 0.06 0.12 -0.55 8.46 8.13 1aeyA15 SER 19 HA 0.00 0.28 0.68 -0.75 4.49 4.70 1aeyA15 SER 19 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 1aeyA15 SER 19 HB3 -0.04 0.08 -0.08 -0.04 3.93 3.85 1aeyA15 PRO 20 HA 0.03 0.10 0.33 -0.51 4.44 4.40 1aeyA15 PRO 20 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1aeyA15 PRO 20 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1aeyA15 PRO 20 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 1aeyA15 PRO 20 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1aeyA15 PRO 20 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 1aeyA15 PRO 20 HD3 0.01 0.19 0.17 -0.04 3.65 3.97 1aeyA15 ARG 21 H 0.03 -0.07 -0.56 -0.55 8.46 7.32 1aeyA15 ARG 21 HA 0.11 0.12 0.52 -0.75 4.34 4.34 1aeyA15 ARG 21 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 1aeyA15 ARG 21 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.72 1aeyA15 ARG 21 HG2 0.39 -0.00 0.05 -0.04 1.67 2.06 1aeyA15 ARG 21 HG3 0.13 0.03 0.03 -0.04 1.67 1.82 1aeyA15 ARG 21 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 1aeyA15 ARG 21 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.09 1aeyA15 GLU 22 H 0.08 0.15 -0.04 -0.55 8.60 8.25 1aeyA15 GLU 22 HA 0.32 0.12 0.91 -0.75 4.29 4.88 1aeyA15 GLU 22 HB2 0.15 -0.22 0.23 -0.04 2.09 2.21 1aeyA15 GLU 22 HB3 0.49 0.11 0.15 -0.04 1.99 2.70 1aeyA15 GLU 22 HG2 -0.11 -0.03 0.05 -0.04 2.34 2.21 1aeyA15 GLU 22 HG3 0.01 0.09 -0.01 -0.04 2.34 2.38 1aeyA15 VAL 23 H 0.37 0.64 0.20 -0.55 8.24 8.90 1aeyA15 VAL 23 HA 0.12 0.11 0.76 -0.75 4.13 4.36 1aeyA15 VAL 23 HB 0.10 -0.03 -0.02 -0.04 2.12 2.12 1aeyA15 VAL 23 HG13 0.09 0.02 -0.43 -0.04 0.97 0.61 1aeyA15 VAL 23 HG23 0.15 0.02 -0.28 -0.04 0.95 0.79 1aeyA15 THR 24 H 0.07 0.11 0.13 -0.55 8.28 8.04 1aeyA15 THR 24 HA 0.02 0.24 0.59 -0.75 4.39 4.49 1aeyA15 THR 24 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1aeyA15 THR 24 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.12 1aeyA15 MET 25 H 0.12 0.80 0.38 -0.55 8.47 9.23 1aeyA15 MET 25 HA 0.08 0.02 0.55 -0.75 4.52 4.42 1aeyA15 MET 25 HB2 0.10 0.01 0.11 -0.04 2.15 2.33 1aeyA15 MET 25 HB3 0.15 0.04 -0.07 -0.04 2.03 2.11 1aeyA15 MET 25 HG2 0.33 0.04 0.11 -0.04 2.63 3.07 1aeyA15 MET 25 HG3 0.18 0.04 -0.04 -0.04 2.56 2.70 1aeyA15 MET 25 HE3 0.19 0.02 0.01 -0.04 2.10 2.27 1aeyA15 LYS 26 H 0.05 0.13 0.15 -0.55 8.42 8.19 1aeyA15 LYS 26 HA 0.03 0.08 0.81 -0.75 4.32 4.49 1aeyA15 LYS 26 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 1aeyA15 LYS 26 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 1aeyA15 LYS 26 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 1aeyA15 LYS 26 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 1aeyA15 LYS 26 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1aeyA15 LYS 26 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1aeyA15 LYS 26 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1aeyA15 LYS 26 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 1aeyA15 LYS 27 H 0.01 0.07 -0.01 -0.55 8.42 7.94 1aeyA15 LYS 27 HA -0.03 0.15 0.17 -0.75 4.32 3.85 1aeyA15 LYS 27 HB2 -0.06 -0.16 -0.17 -0.04 1.87 1.43 1aeyA15 LYS 27 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 1aeyA15 LYS 27 HG2 -0.08 -0.02 -0.31 -0.04 1.46 1.01 1aeyA15 LYS 27 HG3 -0.17 0.15 -0.23 -0.04 1.46 1.17 1aeyA15 LYS 27 HD2 -0.17 0.01 -0.00 -0.04 1.69 1.49 1aeyA15 LYS 27 HD3 -0.22 0.04 0.06 -0.04 1.68 1.52 1aeyA15 LYS 27 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1aeyA15 LYS 27 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89 1aeyA15 GLY 28 H -0.03 0.71 0.30 -0.55 8.43 8.86 1aeyA15 GLY 28 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 1aeyA15 GLY 28 HA3 -0.02 0.10 0.65 -0.51 4.01 4.24 1aeyA15 ASP 29 H 0.01 0.44 -0.15 -0.55 8.40 8.15 1aeyA15 ASP 29 HA 0.02 0.03 0.41 -0.75 4.63 4.33 1aeyA15 ASP 29 HB2 0.04 0.04 0.19 -0.04 2.71 2.95 1aeyA15 ASP 29 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 1aeyA15 ILE 30 H 0.02 0.14 0.18 -0.55 8.25 8.04 1aeyA15 ILE 30 HA 0.03 0.13 0.82 -0.75 4.18 4.41 1aeyA15 ILE 30 HB 0.02 -0.03 0.26 -0.04 1.89 2.10 1aeyA15 ILE 30 HG12 0.01 0.03 0.12 -0.04 1.49 1.61 1aeyA15 ILE 30 HG13 0.01 -0.03 0.06 -0.04 1.21 1.21 1aeyA15 ILE 30 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1aeyA15 ILE 30 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 1aeyA15 LEU 31 H 0.05 0.62 0.25 -0.55 8.37 8.74 1aeyA15 LEU 31 HA 0.05 0.05 0.48 -0.75 4.35 4.17 1aeyA15 LEU 31 HB2 0.09 -0.02 -0.12 -0.04 1.64 1.55 1aeyA15 LEU 31 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 1aeyA15 LEU 31 HG 0.07 0.17 -0.03 -0.04 1.64 1.81 1aeyA15 LEU 31 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.83 1aeyA15 LEU 31 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 1aeyA15 THR 32 H 0.04 0.24 0.03 -0.55 8.28 8.05 1aeyA15 THR 32 HA 0.02 0.17 0.74 -0.75 4.39 4.57 1aeyA15 THR 32 HB 0.01 0.16 0.16 -0.04 4.32 4.61 1aeyA15 THR 32 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1aeyA15 LEU 33 H 0.00 0.66 0.11 -0.55 8.37 8.60 1aeyA15 LEU 33 HA 0.03 0.01 0.37 -0.75 4.35 4.00 1aeyA15 LEU 33 HB2 -0.02 0.04 0.01 -0.04 1.64 1.64 1aeyA15 LEU 33 HB3 -0.08 -0.09 0.16 -0.04 1.64 1.60 1aeyA15 LEU 33 HG -0.20 -0.02 -0.09 -0.04 1.64 1.28 1aeyA15 LEU 33 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.79 1aeyA15 LEU 33 HD23 -0.45 -0.02 -0.12 -0.04 0.89 0.26 1aeyA15 LEU 34 H -0.06 0.18 0.32 -0.55 8.37 8.26 1aeyA15 LEU 34 HA -0.05 0.10 0.47 -0.75 4.35 4.11 1aeyA15 LEU 34 HB2 -0.04 0.03 -0.22 -0.04 1.64 1.36 1aeyA15 LEU 34 HB3 -0.06 0.02 -0.25 -0.04 1.64 1.31 1aeyA15 LEU 34 HG -0.05 -0.03 -0.21 -0.04 1.64 1.31 1aeyA15 LEU 34 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 1aeyA15 LEU 34 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 1aeyA15 ASN 35 H -0.07 0.72 0.41 -0.55 8.53 9.05 1aeyA15 ASN 35 HA -0.11 0.12 0.79 -0.75 4.76 4.81 1aeyA15 ASN 35 HB2 -0.02 0.12 0.04 -0.04 2.88 2.98 1aeyA15 ASN 35 HB3 -0.02 -0.00 0.12 -0.04 2.79 2.85 1aeyA15 ASN 35 HD21 0.18 0.06 -0.00 -0.04 7.03 7.23 1aeyA15 ASN 35 HD22 0.17 -0.05 -0.02 -0.04 7.74 7.80 1aeyA15 SER 36 H -0.22 0.18 0.15 -0.55 8.46 8.03 1aeyA15 SER 36 HA -0.57 0.14 0.69 -0.75 4.49 4.00 1aeyA15 SER 36 HB2 -1.54 0.08 0.14 -0.04 3.95 2.60 1aeyA15 SER 36 HB3 -1.84 0.03 -0.04 -0.04 3.93 2.03 1aeyA15 THR 37 H -0.04 0.04 0.12 -0.55 8.28 7.84 1aeyA15 THR 37 HA -0.01 0.14 0.56 -0.75 4.39 4.33 1aeyA15 THR 37 HB 0.03 0.04 0.07 -0.04 4.32 4.41 1aeyA15 THR 37 HG23 -0.02 0.00 0.07 -0.04 1.22 1.23 1aeyA15 ASN 38 H 0.15 -0.03 -0.24 -0.55 8.53 7.87 1aeyA15 ASN 38 HA 0.14 0.07 0.43 -0.75 4.76 4.65 1aeyA15 ASN 38 HB2 0.36 0.18 -0.06 -0.04 2.88 3.32 1aeyA15 ASN 38 HB3 0.23 -0.23 0.03 -0.04 2.79 2.78 1aeyA15 ASN 38 HD21 0.12 -0.04 0.03 -0.04 7.03 7.10 1aeyA15 ASN 38 HD22 0.11 0.03 -0.01 -0.04 7.74 7.84 1aeyA15 LYS 39 H 0.12 0.12 0.15 -0.55 8.42 8.26 1aeyA15 LYS 39 HA 0.20 0.23 0.60 -0.75 4.32 4.59 1aeyA15 LYS 39 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1aeyA15 LYS 39 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1aeyA15 LYS 39 HG2 0.11 0.09 -0.03 -0.04 1.46 1.59 1aeyA15 LYS 39 HG3 0.09 -0.00 0.04 -0.04 1.46 1.55 1aeyA15 LYS 39 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1aeyA15 LYS 39 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 1aeyA15 LYS 39 HE2 0.04 -0.01 0.03 -0.04 2.99 3.00 1aeyA15 LYS 39 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1aeyA15 ASP 40 H 0.10 -0.04 -0.15 -0.55 8.40 7.76 1aeyA15 ASP 40 HA -0.22 0.17 0.49 -0.75 4.63 4.31 1aeyA15 ASP 40 HB2 0.24 -0.06 0.12 -0.04 2.71 2.97 1aeyA15 ASP 40 HB3 0.08 0.05 -0.01 -0.04 2.70 2.77 1aeyA15 TRP 41 H 0.27 0.09 -0.01 -0.55 7.97 7.77 1aeyA15 TRP 41 HA -0.04 0.17 0.93 -0.75 4.62 4.93 1aeyA15 TRP 41 HB2 -0.02 -0.05 0.09 -0.04 3.23 3.21 1aeyA15 TRP 41 HB3 0.13 0.08 -0.06 -0.04 3.23 3.34 1aeyA15 TRP 41 HD1 -0.09 -0.07 -0.12 -0.04 7.22 6.90 1aeyA15 TRP 41 HE1 -0.11 0.02 -0.07 -0.04 10.20 10.00 1aeyA15 TRP 41 HE3 0.02 0.03 -0.46 -0.04 7.59 7.14 1aeyA15 TRP 41 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.31 1aeyA15 TRP 41 HZ3 -0.16 0.06 -0.11 -0.04 7.13 6.87 1aeyA15 TRP 41 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 1aeyA15 TRP 42 H 0.18 0.33 0.18 -0.55 7.97 8.12 1aeyA15 TRP 42 HA 0.14 0.08 0.82 -0.75 4.62 4.91 1aeyA15 TRP 42 HB2 0.04 -0.01 0.00 -0.04 3.23 3.22 1aeyA15 TRP 42 HB3 0.04 0.09 0.06 -0.04 3.23 3.38 1aeyA15 TRP 42 HD1 0.06 -0.07 -0.27 -0.04 7.22 6.90 1aeyA15 TRP 42 HE1 0.00 0.23 0.02 -0.04 10.20 10.41 1aeyA15 TRP 42 HE3 0.01 -0.04 -0.14 -0.04 7.59 7.37 1aeyA15 TRP 42 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1aeyA15 TRP 42 HZ3 0.00 -0.09 -0.23 -0.04 7.13 6.77 1aeyA15 TRP 42 HH2 -0.00 -0.06 -0.05 -0.04 7.19 7.04 1aeyA15 LYS 43 H 0.17 0.60 0.35 -0.55 8.42 8.98 1aeyA15 LYS 43 HA -0.17 0.27 0.81 -0.75 4.32 4.48 1aeyA15 LYS 43 HB2 -0.33 -0.03 0.00 -0.04 1.87 1.47 1aeyA15 LYS 43 HB3 -0.16 -0.11 0.07 -0.04 1.79 1.55 1aeyA15 LYS 43 HG2 -0.36 0.06 -0.29 -0.04 1.46 0.82 1aeyA15 LYS 43 HG3 -1.38 -0.03 -0.29 -0.04 1.46 -0.28 1aeyA15 LYS 43 HD2 -0.48 -0.04 -0.10 -0.04 1.69 1.04 1aeyA15 LYS 43 HD3 -0.21 -0.05 -0.13 -0.04 1.68 1.25 1aeyA15 LYS 43 HE2 -0.12 -0.05 -0.07 -0.04 2.99 2.71 1aeyA15 LYS 43 HE3 -0.19 -0.00 -0.28 -0.04 2.99 2.48 1aeyA15 VAL 44 H -0.02 0.84 0.32 -0.55 8.24 8.82 1aeyA15 VAL 44 HA 0.01 -0.00 0.77 -0.75 4.13 4.16 1aeyA15 VAL 44 HB 0.09 0.08 -0.20 -0.04 2.12 2.04 1aeyA15 VAL 44 HG13 0.20 0.02 -0.36 -0.04 0.97 0.78 1aeyA15 VAL 44 HG23 0.09 0.01 -0.25 -0.04 0.95 0.76 1aeyA15 GLU 45 H 0.01 0.64 0.07 -0.55 8.60 8.77 1aeyA15 GLU 45 HA -0.00 0.14 0.80 -0.75 4.29 4.47 1aeyA15 GLU 45 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.02 1aeyA15 GLU 45 HB3 -0.00 0.01 0.15 -0.04 1.99 2.11 1aeyA15 GLU 45 HG2 0.00 0.05 -0.11 -0.04 2.34 2.24 1aeyA15 GLU 45 HG3 -0.00 -0.02 -0.11 -0.04 2.34 2.16 1aeyA15 VAL 46 H 0.03 0.53 0.07 -0.55 8.24 8.33 1aeyA15 VAL 46 HA 0.04 0.06 0.66 -0.75 4.13 4.13 1aeyA15 VAL 46 HB 0.08 0.02 -0.01 -0.04 2.12 2.17 1aeyA15 VAL 46 HG13 0.06 -0.00 -0.05 -0.04 0.97 0.94 1aeyA15 VAL 46 HG23 0.07 0.01 0.09 -0.04 0.95 1.07 1aeyA15 ASN 47 H 0.04 0.11 0.12 -0.55 8.53 8.25 1aeyA15 ASN 47 HA 0.02 0.09 0.34 -0.75 4.76 4.45 1aeyA15 ASN 47 HB2 0.02 0.01 0.14 -0.04 2.88 3.02 1aeyA15 ASN 47 HB3 0.03 -0.07 0.13 -0.04 2.79 2.84 1aeyA15 ASN 47 HD21 0.02 -0.05 -0.21 -0.04 7.03 6.75 1aeyA15 ASN 47 HD22 0.01 0.00 -0.12 -0.04 7.74 7.59 1aeyA15 ASP 48 H 0.03 0.01 -0.23 -0.55 8.40 7.66 1aeyA15 ASP 48 HA 0.02 0.07 0.25 -0.75 4.63 4.21 1aeyA15 ASP 48 HB2 0.03 -0.02 -0.06 -0.04 2.71 2.62 1aeyA15 ASP 48 HB3 0.02 0.02 -0.08 -0.04 2.70 2.62 1aeyA15 ARG 49 H 0.03 0.11 -0.14 -0.55 8.46 7.91 1aeyA15 ARG 49 HA 0.01 0.12 0.72 -0.75 4.34 4.43 1aeyA15 ARG 49 HB2 0.04 -0.12 -0.19 -0.04 1.90 1.59 1aeyA15 ARG 49 HB3 0.02 0.08 -0.32 -0.04 1.80 1.54 1aeyA15 ARG 49 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 1aeyA15 ARG 49 HG3 0.02 0.15 -0.50 -0.04 1.67 1.29 1aeyA15 ARG 49 HD2 0.04 0.15 -0.08 -0.04 3.22 3.29 1aeyA15 ARG 49 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 1aeyA15 GLN 50 H -0.01 0.18 0.11 -0.55 8.47 8.20 1aeyA15 GLN 50 HA -0.04 0.23 0.87 -0.75 4.36 4.66 1aeyA15 GLN 50 HB2 -0.04 -0.02 0.20 -0.04 2.15 2.25 1aeyA15 GLN 50 HB3 -0.07 -0.01 0.00 -0.04 2.02 1.90 1aeyA15 GLN 50 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.36 1aeyA15 GLN 50 HG3 -0.02 -0.01 -0.00 -0.04 2.39 2.31 1aeyA15 GLN 50 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1aeyA15 GLN 50 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1aeyA15 GLY 51 H -0.05 0.69 0.25 -0.55 8.43 8.78 1aeyA15 GLY 51 HA2 -0.15 0.20 0.81 -0.51 4.01 4.36 1aeyA15 GLY 51 HA3 0.02 0.03 0.05 -0.51 4.01 3.59 1aeyA15 PHE 52 H 0.23 0.61 0.38 -0.55 8.34 9.01 1aeyA15 PHE 52 HA 0.22 0.27 0.78 -0.75 4.62 5.13 1aeyA15 PHE 52 HB2 0.06 -0.08 0.06 -0.04 3.15 3.16 1aeyA15 PHE 52 HB3 0.35 -0.01 -0.07 -0.04 3.06 3.29 1aeyA15 PHE 52 HD2 0.12 0.12 -0.27 -0.04 7.28 7.21 1aeyA15 PHE 52 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.32 1aeyA15 PHE 52 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.24 1aeyA15 VAL 53 H 0.40 0.75 0.35 -0.55 8.24 9.20 1aeyA15 VAL 53 HA 0.16 0.16 0.75 -0.75 4.13 4.44 1aeyA15 VAL 53 HB 0.05 0.04 0.01 -0.04 2.12 2.18 1aeyA15 VAL 53 HG13 0.22 0.05 -0.25 -0.04 0.97 0.95 1aeyA15 VAL 53 HG23 0.11 0.01 -0.25 -0.04 0.95 0.78 1aeyA15 PRO 54 HA -1.49 0.16 0.65 -0.51 4.44 3.25 1aeyA15 PRO 54 HB2 -1.12 -0.10 0.14 -0.04 2.28 1.15 1aeyA15 PRO 54 HB3 -1.38 0.07 0.13 -0.04 2.02 0.80 1aeyA15 PRO 54 HG2 -1.07 0.06 0.07 -0.04 2.03 1.05 1aeyA15 PRO 54 HG3 -1.81 0.05 0.07 -0.04 2.03 0.30 1aeyA15 PRO 54 HD2 -0.72 0.12 0.18 -0.04 3.68 3.22 1aeyA15 PRO 54 HD3 -1.29 0.16 0.15 -0.04 3.65 2.63 1aeyA15 ALA 55 H -0.71 0.63 0.38 -0.55 8.40 8.16 1aeyA15 ALA 55 HA -1.28 0.02 0.33 -0.75 4.34 2.65 1aeyA15 ALA 55 HB3 -1.03 0.03 -0.19 -0.04 1.41 0.19 1aeyA15 ALA 56 H -0.67 0.07 -0.28 -0.55 8.40 6.97 1aeyA15 ALA 56 HA -0.29 0.10 0.45 -0.75 4.34 3.85 1aeyA15 ALA 56 HB3 -0.49 -0.01 0.04 -0.04 1.41 0.92 1aeyA15 TYR 57 H -0.36 0.34 -0.36 -0.55 8.29 7.35 1aeyA15 TYR 57 HA 0.10 0.12 0.57 -0.75 4.56 4.60 1aeyA15 TYR 57 HB2 -0.16 0.11 0.10 -0.04 3.06 3.07 1aeyA15 TYR 57 HB3 0.12 -0.15 0.18 -0.04 2.98 3.09 1aeyA15 TYR 57 HD2 -0.11 0.07 -0.21 -0.04 7.15 6.86 1aeyA15 TYR 57 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 1aeyA15 VAL 58 H -0.22 0.49 -0.47 -0.55 8.24 7.49 1aeyA15 VAL 58 HA 0.00 0.25 0.86 -0.75 4.13 4.50 1aeyA15 VAL 58 HB 0.12 -0.07 -0.18 -0.04 2.12 1.95 1aeyA15 VAL 58 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.67 1aeyA15 VAL 58 HG23 -0.52 0.02 -0.09 -0.04 0.95 0.32 1aeyA15 LYS 59 H 0.04 0.52 0.20 -0.55 8.42 8.63 1aeyA15 LYS 59 HA 0.06 0.15 0.76 -0.75 4.32 4.54 1aeyA15 LYS 59 HB2 0.01 0.06 -0.03 -0.04 1.87 1.86 1aeyA15 LYS 59 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 1aeyA15 LYS 59 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 1aeyA15 LYS 59 HG3 0.04 0.07 -0.28 -0.04 1.46 1.25 1aeyA15 LYS 59 HD2 0.08 -0.11 0.11 -0.04 1.69 1.73 1aeyA15 LYS 59 HD3 0.03 -0.00 0.05 -0.04 1.68 1.72 1aeyA15 LYS 59 HE2 0.04 0.23 0.02 -0.04 2.99 3.24 1aeyA15 LYS 59 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 1aeyA15 LYS 60 H 0.22 0.18 0.06 -0.55 8.42 8.33 1aeyA15 LYS 60 HA 0.15 0.01 0.61 -0.75 4.32 4.33 1aeyA15 LYS 60 HB2 0.11 0.00 0.02 -0.04 1.87 1.97 1aeyA15 LYS 60 HB3 0.06 0.07 -0.15 -0.04 1.79 1.74 1aeyA15 LYS 60 HG2 0.26 -0.04 -0.09 -0.04 1.46 1.55 1aeyA15 LYS 60 HG3 0.33 0.02 -0.01 -0.04 1.46 1.77 1aeyA15 LYS 60 HD2 -0.07 0.10 -0.09 -0.04 1.69 1.59 1aeyA15 LYS 60 HD3 -0.31 -0.05 -0.08 -0.04 1.68 1.20 1aeyA15 LYS 60 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1aeyA15 LYS 60 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 1aeyA15 LEU 61 H 0.06 0.47 0.42 -0.55 8.37 8.77 1aeyA15 LEU 61 HA 0.03 0.14 0.78 -0.75 4.35 4.55 1aeyA15 LEU 61 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 1aeyA15 LEU 61 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 1aeyA15 LEU 61 HG 0.04 -0.07 -0.14 -0.04 1.64 1.43 1aeyA15 LEU 61 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 1aeyA15 LEU 61 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1aeyA15 ASP 62 H 0.02 0.42 0.14 -0.55 8.40 8.44 1aeyA15 ASP 62 HA 0.00 0.22 0.40 -0.75 4.63 4.50 1aeyA15 ASP 62 HB2 -0.01 -0.11 0.16 -0.04 2.71 2.72 1aeyA15 ASP 62 HB3 -0.01 0.05 0.07 -0.04 2.70 2.77