============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 15 0.840 63.487 -8.614 -0.580 -99.200 -91.000 TYR 17 0.840 53.262 -7.810 4.079 -99.200 -91.000 TYR 33 0.840 53.786 -2.163 -3.347 -99.200 -91.000 PHE 34 1.000 49.887 5.870 -6.298 -99.200 -91.000 TRP 43 1.040 55.701 -3.522 10.262 -99.200 -91.000 TRP6 43 1.020 55.331 -5.369 8.782 -99.200 -91.000 TRP 44 1.040 55.998 3.007 5.973 -99.200 -91.000 TRP6 44 1.020 57.238 3.172 3.935 -99.200 -91.000 TYR 55 0.840 48.919 -2.561 8.696 -99.200 -91.000 TYR 60 0.840 58.743 -7.315 2.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA35 GLY 1 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 1awwA35 GLY 1 HA3 -0.01 -0.08 0.17 -0.51 4.01 3.59 1awwA35 SER 2 H -0.01 0.09 0.01 -0.55 8.46 8.01 1awwA35 SER 2 HA -0.01 0.13 0.56 -0.75 4.49 4.42 1awwA35 SER 2 HB2 -0.01 0.19 -0.21 -0.04 3.95 3.89 1awwA35 SER 2 HB3 -0.01 -0.13 0.03 -0.04 3.93 3.78 1awwA35 MET 3 H -0.01 0.16 0.19 -0.55 8.47 8.27 1awwA35 MET 3 HA -0.01 0.22 0.91 -0.75 4.52 4.88 1awwA35 MET 3 HB2 -0.01 0.02 0.08 -0.04 2.15 2.19 1awwA35 MET 3 HB3 -0.02 -0.10 0.06 -0.04 2.03 1.93 1awwA35 MET 3 HG2 -0.01 0.10 -0.39 -0.04 2.63 2.29 1awwA35 MET 3 HG3 -0.01 0.02 -0.05 -0.04 2.56 2.48 1awwA35 MET 3 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 1awwA35 SER 4 H -0.02 0.17 0.08 -0.55 8.46 8.14 1awwA35 SER 4 HA -0.02 0.22 0.73 -0.75 4.49 4.68 1awwA35 SER 4 HB2 -0.01 0.03 -0.22 -0.04 3.95 3.71 1awwA35 SER 4 HB3 -0.02 -0.00 0.09 -0.04 3.93 3.96 1awwA35 THR 5 H -0.02 0.14 -0.07 -0.55 8.28 7.77 1awwA35 THR 5 HA -0.04 0.09 0.60 -0.75 4.39 4.29 1awwA35 THR 5 HB -0.04 0.05 0.07 -0.04 4.32 4.36 1awwA35 THR 5 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1awwA35 SER 6 H -0.04 0.17 0.10 -0.55 8.46 8.15 1awwA35 SER 6 HA -0.04 0.11 0.50 -0.75 4.49 4.31 1awwA35 SER 6 HB2 -0.02 0.02 -0.05 -0.04 3.95 3.86 1awwA35 SER 6 HB3 -0.02 0.17 -0.16 -0.04 3.93 3.87 1awwA35 GLU 7 H -0.04 0.15 0.09 -0.55 8.60 8.26 1awwA35 GLU 7 HA -0.05 0.19 0.56 -0.75 4.29 4.23 1awwA35 GLU 7 HB2 -0.03 -0.01 0.21 -0.04 2.09 2.21 1awwA35 GLU 7 HB3 -0.04 0.03 0.24 -0.04 1.99 2.18 1awwA35 GLU 7 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.33 1awwA35 GLU 7 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.26 1awwA35 LEU 8 H -0.08 0.49 -0.38 -0.55 8.37 7.86 1awwA35 LEU 8 HA -0.10 0.11 0.74 -0.75 4.35 4.34 1awwA35 LEU 8 HB2 -0.11 -0.13 0.17 -0.04 1.64 1.52 1awwA35 LEU 8 HB3 -0.08 -0.04 -0.08 -0.04 1.64 1.39 1awwA35 LEU 8 HG -0.09 0.12 -0.11 -0.04 1.64 1.52 1awwA35 LEU 8 HD13 -0.09 0.01 0.01 -0.04 0.93 0.81 1awwA35 LEU 8 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.65 1awwA35 LYS 9 H -0.16 0.09 0.21 -0.55 8.42 8.00 1awwA35 LYS 9 HA -0.26 -0.20 0.50 -0.75 4.32 3.60 1awwA35 LYS 9 HB2 -0.18 -0.06 -0.37 -0.04 1.87 1.22 1awwA35 LYS 9 HB3 -0.51 0.15 0.26 -0.04 1.79 1.64 1awwA35 LYS 9 HG2 0.16 0.03 0.06 -0.04 1.46 1.67 1awwA35 LYS 9 HG3 0.01 -0.12 0.09 -0.04 1.46 1.41 1awwA35 LYS 9 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.73 1awwA35 LYS 9 HD3 -0.04 0.03 0.08 -0.04 1.68 1.72 1awwA35 LYS 9 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1awwA35 LYS 9 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1awwA35 LYS 10 H -0.22 -0.21 -0.03 -0.55 8.42 7.41 1awwA35 LYS 10 HA -0.27 0.17 0.35 -0.75 4.32 3.81 1awwA35 LYS 10 HB2 -0.47 0.23 -0.25 -0.04 1.87 1.33 1awwA35 LYS 10 HB3 -0.19 -0.06 -0.18 -0.04 1.79 1.33 1awwA35 LYS 10 HG2 -0.06 -0.04 0.13 -0.04 1.46 1.46 1awwA35 LYS 10 HG3 -0.01 0.02 0.09 -0.04 1.46 1.51 1awwA35 LYS 10 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1awwA35 LYS 10 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1awwA35 LYS 10 HE2 -0.02 0.16 0.06 -0.04 2.99 3.16 1awwA35 LYS 10 HE3 0.13 -0.04 0.00 -0.04 2.99 3.04 1awwA35 VAL 11 H -0.01 -0.16 0.23 -0.55 8.24 7.75 1awwA35 VAL 11 HA 0.04 -0.14 0.25 -0.75 4.13 3.52 1awwA35 VAL 11 HB 0.24 0.33 0.02 -0.04 2.12 2.67 1awwA35 VAL 11 HG13 0.10 -0.09 0.04 -0.04 0.97 0.98 1awwA35 VAL 11 HG23 0.35 -0.03 -0.19 -0.04 0.95 1.04 1awwA35 VAL 12 H 0.06 0.61 -0.14 -0.55 8.24 8.22 1awwA35 VAL 12 HA -0.08 0.18 0.87 -0.75 4.13 4.35 1awwA35 VAL 12 HB 0.00 0.27 -0.07 -0.04 2.12 2.28 1awwA35 VAL 12 HG13 -0.03 -0.07 -0.10 -0.04 0.97 0.74 1awwA35 VAL 12 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 1awwA35 ALA 13 H -0.04 0.47 0.21 -0.55 8.40 8.49 1awwA35 ALA 13 HA 0.25 0.15 0.90 -0.75 4.34 4.88 1awwA35 ALA 13 HB3 0.19 -0.08 -0.11 -0.04 1.41 1.38 1awwA35 LEU 14 H 0.01 0.35 0.39 -0.55 8.37 8.57 1awwA35 LEU 14 HA -0.33 0.10 0.97 -0.75 4.35 4.34 1awwA35 LEU 14 HB2 -0.21 0.11 0.22 -0.04 1.64 1.71 1awwA35 LEU 14 HB3 -0.65 -0.11 0.07 -0.04 1.64 0.91 1awwA35 LEU 14 HG -0.08 -0.11 -0.46 -0.04 1.64 0.94 1awwA35 LEU 14 HD13 -0.05 -0.03 -0.28 -0.04 0.93 0.54 1awwA35 LEU 14 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.63 1awwA35 TYR 15 H -0.01 0.13 0.25 -0.55 8.29 8.11 1awwA35 TYR 15 HA -0.02 0.13 0.67 -0.75 4.56 4.58 1awwA35 TYR 15 HB2 -0.81 -0.02 -0.05 -0.04 3.06 2.14 1awwA35 TYR 15 HB3 -0.12 -0.02 0.09 -0.04 2.98 2.89 1awwA35 TYR 15 HD2 -0.37 -0.04 -0.03 -0.04 7.15 6.67 1awwA35 TYR 15 HE2 -0.14 -0.01 -0.03 -0.04 6.85 6.63 1awwA35 ASP 16 H 0.27 0.13 0.06 -0.55 8.40 8.32 1awwA35 ASP 16 HA 0.24 0.02 0.38 -0.75 4.63 4.51 1awwA35 ASP 16 HB2 0.17 0.01 0.11 -0.04 2.71 2.96 1awwA35 ASP 16 HB3 0.14 0.02 -0.02 -0.04 2.70 2.80 1awwA35 TYR 17 H 0.23 0.21 -0.24 -0.55 8.29 7.94 1awwA35 TYR 17 HA 0.05 0.12 0.58 -0.75 4.56 4.56 1awwA35 TYR 17 HB2 -0.24 0.07 -0.26 -0.04 3.06 2.60 1awwA35 TYR 17 HB3 -0.05 -0.07 0.01 -0.04 2.98 2.83 1awwA35 TYR 17 HD2 -0.12 0.01 0.11 -0.04 7.15 7.11 1awwA35 TYR 17 HE2 0.10 -0.05 0.09 -0.04 6.85 6.96 1awwA35 MET 18 H -0.02 0.05 -0.01 -0.55 8.47 7.94 1awwA35 MET 18 HA -0.09 0.02 0.41 -0.75 4.52 4.11 1awwA35 MET 18 HB2 -0.05 -0.07 0.08 -0.04 2.15 2.07 1awwA35 MET 18 HB3 -0.07 0.15 0.02 -0.04 2.03 2.09 1awwA35 MET 18 HG2 -0.01 0.03 0.06 -0.04 2.63 2.68 1awwA35 MET 18 HG3 0.02 -0.08 0.03 -0.04 2.56 2.49 1awwA35 MET 18 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 1awwA35 PRO 19 HA -0.25 -0.02 0.18 -0.51 4.44 3.84 1awwA35 PRO 19 HB2 -0.07 0.02 -0.29 -0.04 2.28 1.91 1awwA35 PRO 19 HB3 -0.07 0.29 -0.19 -0.04 2.02 2.01 1awwA35 PRO 19 HG2 -0.04 0.05 -0.06 -0.04 2.03 1.94 1awwA35 PRO 19 HG3 -0.04 0.02 -0.11 -0.04 2.03 1.86 1awwA35 PRO 19 HD2 -0.06 0.10 0.11 -0.04 3.68 3.79 1awwA35 PRO 19 HD3 -0.07 0.06 0.12 -0.04 3.65 3.72 1awwA35 MET 20 H -0.14 -0.12 0.07 -0.55 8.47 7.73 1awwA35 MET 20 HA -0.08 0.26 0.81 -0.75 4.52 4.76 1awwA35 MET 20 HB2 -0.12 -0.19 0.15 -0.04 2.15 1.95 1awwA35 MET 20 HB3 -0.08 0.04 0.01 -0.04 2.03 1.96 1awwA35 MET 20 HG2 -0.19 0.08 -0.44 -0.04 2.63 2.03 1awwA35 MET 20 HG3 -0.11 -0.03 -0.04 -0.04 2.56 2.33 1awwA35 MET 20 HE3 -0.09 0.06 -0.17 -0.04 2.10 1.86 1awwA35 ASN 21 H -0.09 -0.18 0.14 -0.55 8.53 7.86 1awwA35 ASN 21 HA -0.05 0.29 0.90 -0.75 4.76 5.15 1awwA35 ASN 21 HB2 -0.08 -0.14 0.18 -0.04 2.88 2.79 1awwA35 ASN 21 HB3 -0.05 0.04 0.05 -0.04 2.79 2.78 1awwA35 ASN 21 HD21 -0.08 -0.05 -0.01 -0.04 7.03 6.85 1awwA35 ASN 21 HD22 -0.06 0.05 -0.03 -0.04 7.74 7.66 1awwA35 ALA 22 H -0.06 -0.19 0.20 -0.55 8.40 7.81 1awwA35 ALA 22 HA -0.01 0.17 0.46 -0.75 4.34 4.20 1awwA35 ALA 22 HB3 -0.01 0.03 -0.16 -0.04 1.41 1.23 1awwA35 ASN 23 H -0.03 -0.03 0.19 -0.55 8.53 8.11 1awwA35 ASN 23 HA 0.15 0.15 0.41 -0.75 4.76 4.72 1awwA35 ASN 23 HB2 -0.16 -0.17 0.22 -0.04 2.88 2.73 1awwA35 ASN 23 HB3 -0.31 0.06 -0.07 -0.04 2.79 2.43 1awwA35 ASN 23 HD21 -0.10 -0.05 0.05 -0.04 7.03 6.88 1awwA35 ASN 23 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1awwA35 ASP 24 H -0.08 -0.17 0.00 -0.55 8.40 7.60 1awwA35 ASP 24 HA 0.24 0.01 0.38 -0.75 4.63 4.51 1awwA35 ASP 24 HB2 -0.13 -0.36 0.11 -0.04 2.71 2.29 1awwA35 ASP 24 HB3 -0.32 0.31 0.01 -0.04 2.70 2.65 1awwA35 LEU 25 H 0.31 0.20 0.31 -0.55 8.37 8.65 1awwA35 LEU 25 HA 0.06 0.24 0.70 -0.75 4.35 4.61 1awwA35 LEU 25 HB2 0.13 -0.13 0.04 -0.04 1.64 1.63 1awwA35 LEU 25 HB3 0.12 0.19 0.05 -0.04 1.64 1.96 1awwA35 LEU 25 HG 0.03 0.01 -0.36 -0.04 1.64 1.28 1awwA35 LEU 25 HD13 0.07 -0.05 -0.12 -0.04 0.93 0.79 1awwA35 LEU 25 HD23 -0.00 0.02 -0.35 -0.04 0.89 0.52 1awwA35 GLN 26 H 0.04 0.14 0.05 -0.55 8.47 8.14 1awwA35 GLN 26 HA -0.02 0.10 0.54 -0.75 4.36 4.23 1awwA35 GLN 26 HB2 0.01 0.02 0.13 -0.04 2.15 2.28 1awwA35 GLN 26 HB3 0.06 -0.07 0.24 -0.04 2.02 2.21 1awwA35 GLN 26 HG2 0.05 0.08 -0.03 -0.04 2.40 2.47 1awwA35 GLN 26 HG3 0.00 -0.02 0.07 -0.04 2.39 2.41 1awwA35 GLN 26 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1awwA35 GLN 26 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1awwA35 LEU 27 H 0.08 0.60 0.06 -0.55 8.37 8.56 1awwA35 LEU 27 HA 0.25 0.07 0.41 -0.75 4.35 4.33 1awwA35 LEU 27 HB2 0.22 0.13 0.10 -0.04 1.64 2.04 1awwA35 LEU 27 HB3 0.19 0.01 0.12 -0.04 1.64 1.92 1awwA35 LEU 27 HG -1.04 -0.03 -0.22 -0.04 1.64 0.31 1awwA35 LEU 27 HD13 0.00 0.07 -0.09 -0.04 0.93 0.88 1awwA35 LEU 27 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.21 1awwA35 ARG 28 H 0.46 0.27 0.12 -0.55 8.46 8.75 1awwA35 ARG 28 HA 0.18 -0.03 0.41 -0.75 4.34 4.14 1awwA35 ARG 28 HB2 0.18 -0.03 -0.43 -0.04 1.90 1.58 1awwA35 ARG 28 HB3 0.10 -0.01 -0.04 -0.04 1.80 1.82 1awwA35 ARG 28 HG2 0.08 -0.05 0.06 -0.04 1.67 1.72 1awwA35 ARG 28 HG3 0.11 0.16 0.24 -0.04 1.67 2.14 1awwA35 ARG 28 HD2 0.10 0.10 -0.11 -0.04 3.22 3.26 1awwA35 ARG 28 HD3 0.09 -0.05 -0.11 -0.04 3.22 3.11 1awwA35 LYS 29 H 0.08 0.18 -0.00 -0.55 8.42 8.12 1awwA35 LYS 29 HA 0.00 0.17 0.47 -0.75 4.32 4.20 1awwA35 LYS 29 HB2 0.05 -0.12 -0.21 -0.04 1.87 1.55 1awwA35 LYS 29 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1awwA35 LYS 29 HG2 -0.08 0.04 -0.28 -0.04 1.46 1.09 1awwA35 LYS 29 HG3 -0.20 0.35 -0.17 -0.04 1.46 1.41 1awwA35 LYS 29 HD2 -0.06 0.05 0.01 -0.04 1.69 1.65 1awwA35 LYS 29 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 1awwA35 LYS 29 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1awwA35 LYS 29 HE3 -0.03 0.03 -0.11 -0.04 2.99 2.83 1awwA35 GLY 30 H -0.04 0.39 -0.09 -0.55 8.43 8.13 1awwA35 GLY 30 HA2 -0.05 0.06 0.41 -0.51 4.01 3.92 1awwA35 GLY 30 HA3 -0.03 0.11 0.68 -0.51 4.01 4.26 1awwA35 ASP 31 H -0.01 -0.05 -0.82 -0.55 8.40 6.97 1awwA35 ASP 31 HA -0.09 0.11 0.37 -0.75 4.63 4.26 1awwA35 ASP 31 HB2 0.02 -0.11 -0.20 -0.04 2.71 2.37 1awwA35 ASP 31 HB3 -0.22 0.05 -0.02 -0.04 2.70 2.48 1awwA35 GLU 32 H -0.33 0.14 0.17 -0.55 8.60 8.04 1awwA35 GLU 32 HA -0.46 0.07 0.80 -0.75 4.29 3.93 1awwA35 GLU 32 HB2 -0.09 -0.13 0.00 -0.04 2.09 1.83 1awwA35 GLU 32 HB3 -0.09 0.43 0.00 -0.04 1.99 2.29 1awwA35 GLU 32 HG2 -0.06 0.14 -0.01 -0.04 2.34 2.36 1awwA35 GLU 32 HG3 -0.12 0.12 -0.46 -0.04 2.34 1.85 1awwA35 TYR 33 H 0.00 0.74 0.04 -0.55 8.29 8.52 1awwA35 TYR 33 HA 0.24 0.14 0.79 -0.75 4.56 4.98 1awwA35 TYR 33 HB2 0.18 -0.10 -0.27 -0.04 3.06 2.83 1awwA35 TYR 33 HB3 0.18 0.17 -0.13 -0.04 2.98 3.15 1awwA35 TYR 33 HD2 0.12 -0.01 -0.27 -0.04 7.15 6.95 1awwA35 TYR 33 HE2 0.09 0.05 -0.23 -0.04 6.85 6.72 1awwA35 PHE 34 H 0.50 0.82 0.26 -0.55 8.34 9.37 1awwA35 PHE 34 HA 0.08 0.01 0.44 -0.75 4.62 4.40 1awwA35 PHE 34 HB2 0.09 0.06 0.14 -0.04 3.15 3.40 1awwA35 PHE 34 HB3 0.05 -0.02 -0.05 -0.04 3.06 3.00 1awwA35 PHE 34 HD2 0.05 -0.16 -0.29 -0.04 7.28 6.84 1awwA35 PHE 34 HE2 0.01 -0.07 -0.01 -0.04 7.38 7.27 1awwA35 PHE 34 HZ 0.01 -0.08 0.03 -0.04 7.32 7.24 1awwA35 ILE 35 H -0.01 -0.00 0.19 -0.55 8.25 7.87 1awwA35 ILE 35 HA 0.11 0.06 0.68 -0.75 4.18 4.28 1awwA35 ILE 35 HB -0.10 -0.09 0.18 -0.04 1.89 1.83 1awwA35 ILE 35 HG12 0.11 -0.10 -0.05 -0.04 1.49 1.40 1awwA35 ILE 35 HG13 -0.00 0.07 -0.03 -0.04 1.21 1.20 1awwA35 ILE 35 HG23 -0.34 0.02 -0.21 -0.04 0.93 0.36 1awwA35 ILE 35 HD13 0.47 0.03 -0.22 -0.04 0.88 1.13 1awwA35 LEU 36 H 0.03 0.13 0.15 -0.55 8.37 8.13 1awwA35 LEU 36 HA -0.00 0.19 0.85 -0.75 4.35 4.63 1awwA35 LEU 36 HB2 0.03 0.20 0.19 -0.04 1.64 2.02 1awwA35 LEU 36 HB3 0.01 0.00 0.06 -0.04 1.64 1.68 1awwA35 LEU 36 HG 0.08 0.04 -0.15 -0.04 1.64 1.56 1awwA35 LEU 36 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.79 1awwA35 LEU 36 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1awwA35 GLU 37 H -0.06 0.01 0.09 -0.55 8.60 8.10 1awwA35 GLU 37 HA -0.13 0.09 0.48 -0.75 4.29 3.97 1awwA35 GLU 37 HB2 -0.03 0.12 -0.50 -0.04 2.09 1.64 1awwA35 GLU 37 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.90 1awwA35 GLU 37 HG2 -0.06 0.11 0.19 -0.04 2.34 2.55 1awwA35 GLU 37 HG3 -0.03 0.06 0.04 -0.04 2.34 2.36 1awwA35 GLU 38 H -0.25 0.21 0.10 -0.55 8.60 8.12 1awwA35 GLU 38 HA -0.39 0.13 0.73 -0.75 4.29 4.00 1awwA35 GLU 38 HB2 -0.63 0.18 0.12 -0.04 2.09 1.72 1awwA35 GLU 38 HB3 -1.30 -0.01 0.02 -0.04 1.99 0.66 1awwA35 GLU 38 HG2 -0.30 0.01 0.05 -0.04 2.34 2.06 1awwA35 GLU 38 HG3 -0.13 -0.24 -0.10 -0.04 2.34 1.84 1awwA35 SER 39 H -0.01 0.03 -0.51 -0.55 8.46 7.42 1awwA35 SER 39 HA 0.04 0.01 0.24 -0.75 4.49 4.04 1awwA35 SER 39 HB2 0.21 0.38 -0.31 -0.04 3.95 4.20 1awwA35 SER 39 HB3 0.13 -0.02 0.14 -0.04 3.93 4.14 1awwA35 ASN 40 H 0.01 -0.11 -0.65 -0.55 8.53 7.23 1awwA35 ASN 40 HA 0.04 -0.06 0.24 -0.75 4.76 4.22 1awwA35 ASN 40 HB2 0.03 -0.09 -0.14 -0.04 2.88 2.63 1awwA35 ASN 40 HB3 0.06 0.24 -0.11 -0.04 2.79 2.93 1awwA35 ASN 40 HD21 0.02 -0.04 0.04 -0.04 7.03 7.00 1awwA35 ASN 40 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1awwA35 LEU 41 H 0.20 0.75 -0.31 -0.55 8.37 8.47 1awwA35 LEU 41 HA 0.16 0.07 0.62 -0.75 4.35 4.44 1awwA35 LEU 41 HB2 0.22 -0.14 0.10 -0.04 1.64 1.78 1awwA35 LEU 41 HB3 0.15 0.09 -0.09 -0.04 1.64 1.74 1awwA35 LEU 41 HG 0.22 0.05 -0.11 -0.04 1.64 1.76 1awwA35 LEU 41 HD13 0.35 -0.08 -0.09 -0.04 0.93 1.07 1awwA35 LEU 41 HD23 0.13 -0.03 0.00 -0.04 0.89 0.95 1awwA35 PRO 42 HA 0.01 0.04 0.41 -0.51 4.44 4.38 1awwA35 PRO 42 HB2 -0.46 -0.01 0.07 -0.04 2.28 1.84 1awwA35 PRO 42 HB3 -0.18 0.00 0.16 -0.04 2.02 1.97 1awwA35 PRO 42 HG2 0.16 0.04 0.12 -0.04 2.03 2.31 1awwA35 PRO 42 HG3 0.04 0.07 0.12 -0.04 2.03 2.21 1awwA35 PRO 42 HD2 0.18 0.16 0.25 -0.04 3.68 4.22 1awwA35 PRO 42 HD3 0.11 0.15 0.18 -0.04 3.65 4.05 1awwA35 TRP 43 H 0.32 0.09 -0.23 -0.55 7.97 7.61 1awwA35 TRP 43 HA -0.24 -0.07 0.35 -0.75 4.62 3.90 1awwA35 TRP 43 HB2 0.12 0.03 0.06 -0.04 3.23 3.40 1awwA35 TRP 43 HB3 0.24 0.05 -0.03 -0.04 3.23 3.45 1awwA35 TRP 43 HD1 0.01 0.02 0.04 -0.04 7.22 7.23 1awwA35 TRP 43 HE1 -0.04 0.03 0.00 -0.04 10.20 10.14 1awwA35 TRP 43 HE3 -0.05 -0.01 -0.11 -0.04 7.59 7.38 1awwA35 TRP 43 HZ2 -0.10 0.02 -0.01 -0.04 7.44 7.31 1awwA35 TRP 43 HZ3 -0.63 0.05 -0.04 -0.04 7.13 6.47 1awwA35 TRP 43 HH2 -0.24 0.04 -0.01 -0.04 7.19 6.94 1awwA35 TRP 44 H -0.03 0.14 0.03 -0.55 7.97 7.57 1awwA35 TRP 44 HA 0.00 0.18 0.71 -0.75 4.62 4.76 1awwA35 TRP 44 HB2 -0.02 -0.04 0.11 -0.04 3.23 3.25 1awwA35 TRP 44 HB3 -0.02 -0.09 0.17 -0.04 3.23 3.26 1awwA35 TRP 44 HD1 0.02 0.37 -0.60 -0.04 7.22 6.98 1awwA35 TRP 44 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.08 1awwA35 TRP 44 HE3 -0.00 -0.11 -0.09 -0.04 7.59 7.35 1awwA35 TRP 44 HZ2 -0.03 -0.04 0.02 -0.04 7.44 7.34 1awwA35 TRP 44 HZ3 0.02 -0.03 -0.14 -0.04 7.13 6.94 1awwA35 TRP 44 HH2 -0.01 0.05 -0.06 -0.04 7.19 7.12 1awwA35 ARG 45 H 0.17 0.36 0.17 -0.55 8.46 8.61 1awwA35 ARG 45 HA -0.15 0.54 0.91 -0.75 4.34 4.89 1awwA35 ARG 45 HB2 -0.03 -0.06 0.18 -0.04 1.90 1.95 1awwA35 ARG 45 HB3 -0.06 0.00 0.19 -0.04 1.80 1.89 1awwA35 ARG 45 HG2 -0.40 0.13 0.03 -0.04 1.67 1.39 1awwA35 ARG 45 HG3 -0.27 0.00 -0.58 -0.04 1.67 0.78 1awwA35 ARG 45 HD2 -0.03 -0.07 -0.08 -0.04 3.22 3.00 1awwA35 ARG 45 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1awwA35 ALA 46 H 0.12 0.08 -0.17 -0.55 8.40 7.89 1awwA35 ALA 46 HA 0.13 0.07 0.87 -0.75 4.34 4.66 1awwA35 ALA 46 HB3 0.23 -0.04 -0.08 -0.04 1.41 1.48 1awwA35 ARG 47 H 0.22 0.52 0.32 -0.55 8.46 8.96 1awwA35 ARG 47 HA 0.10 0.37 0.96 -0.75 4.34 5.02 1awwA35 ARG 47 HB2 0.10 -0.02 -0.00 -0.04 1.90 1.93 1awwA35 ARG 47 HB3 0.04 -0.04 -0.24 -0.04 1.80 1.52 1awwA35 ARG 47 HG2 0.04 -0.03 -0.67 -0.04 1.67 0.97 1awwA35 ARG 47 HG3 0.07 -0.04 -0.68 -0.04 1.67 0.98 1awwA35 ARG 47 HD2 0.05 0.01 -0.14 -0.04 3.22 3.11 1awwA35 ARG 47 HD3 0.07 -0.01 -0.12 -0.04 3.22 3.12 1awwA35 ASP 48 H 0.11 0.35 0.16 -0.55 8.40 8.47 1awwA35 ASP 48 HA 0.42 0.23 0.72 -0.75 4.63 5.24 1awwA35 ASP 48 HB2 0.25 -0.01 0.20 -0.04 2.71 3.11 1awwA35 ASP 48 HB3 0.24 0.07 -0.03 -0.04 2.70 2.93 1awwA35 LYS 49 H 0.11 0.22 0.18 -0.55 8.42 8.38 1awwA35 LYS 49 HA -0.04 0.16 0.49 -0.75 4.32 4.17 1awwA35 LYS 49 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1awwA35 LYS 49 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 1awwA35 LYS 49 HG2 0.04 -0.00 0.12 -0.04 1.46 1.58 1awwA35 LYS 49 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1awwA35 LYS 49 HD2 -0.01 0.00 0.04 -0.04 1.69 1.69 1awwA35 LYS 49 HD3 0.04 0.08 -0.01 -0.04 1.68 1.75 1awwA35 LYS 49 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1awwA35 LYS 49 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1awwA35 ASN 50 H 0.04 0.01 -0.28 -0.55 8.53 7.75 1awwA35 ASN 50 HA 0.00 0.19 0.54 -0.75 4.76 4.73 1awwA35 ASN 50 HB2 0.04 -0.07 0.07 -0.04 2.88 2.88 1awwA35 ASN 50 HB3 0.02 0.06 0.12 -0.04 2.79 2.94 1awwA35 ASN 50 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 1awwA35 ASN 50 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1awwA35 GLY 51 H -0.03 0.26 -0.68 -0.55 8.43 7.44 1awwA35 GLY 51 HA2 -0.06 0.04 0.20 -0.51 4.01 3.68 1awwA35 GLY 51 HA3 -0.03 0.07 0.33 -0.51 4.01 3.87 1awwA35 GLN 52 H 0.02 -0.09 -0.41 -0.55 8.47 7.44 1awwA35 GLN 52 HA 0.02 0.20 0.86 -0.75 4.36 4.69 1awwA35 GLN 52 HB2 0.04 -0.18 0.00 -0.04 2.15 1.97 1awwA35 GLN 52 HB3 0.04 0.09 -0.05 -0.04 2.02 2.06 1awwA35 GLN 52 HG2 0.02 0.04 0.01 -0.04 2.40 2.42 1awwA35 GLN 52 HG3 0.01 0.19 -0.25 -0.04 2.39 2.30 1awwA35 GLN 52 HE21 0.02 0.07 0.00 -0.04 6.97 7.03 1awwA35 GLN 52 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1awwA35 GLU 53 H 0.03 0.17 0.13 -0.55 8.60 8.39 1awwA35 GLU 53 HA 0.06 0.23 0.63 -0.75 4.29 4.46 1awwA35 GLU 53 HB2 0.03 -0.04 -0.05 -0.04 2.09 1.99 1awwA35 GLU 53 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 1awwA35 GLU 53 HG2 0.05 0.09 -0.47 -0.04 2.34 1.96 1awwA35 GLU 53 HG3 0.03 -0.03 -0.12 -0.04 2.34 2.18 1awwA35 GLY 54 H 0.06 0.40 0.03 -0.55 8.43 8.37 1awwA35 GLY 54 HA2 0.17 0.15 0.56 -0.51 4.01 4.38 1awwA35 GLY 54 HA3 0.17 -0.03 0.22 -0.51 4.01 3.85 1awwA35 TYR 55 H 0.34 0.02 0.21 -0.55 8.29 8.31 1awwA35 TYR 55 HA 0.18 0.54 1.02 -0.75 4.56 5.55 1awwA35 TYR 55 HB2 0.27 -0.18 0.07 -0.04 3.06 3.19 1awwA35 TYR 55 HB3 0.40 -0.03 -0.03 -0.04 2.98 3.28 1awwA35 TYR 55 HD2 0.15 0.01 -0.45 -0.04 7.15 6.81 1awwA35 TYR 55 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 1awwA35 ILE 56 H 0.12 0.25 0.00 -0.55 8.25 8.07 1awwA35 ILE 56 HA -0.24 0.25 0.82 -0.75 4.18 4.25 1awwA35 ILE 56 HB 0.15 -0.17 -0.01 -0.04 1.89 1.81 1awwA35 ILE 56 HG12 -0.14 0.01 -0.28 -0.04 1.49 1.03 1awwA35 ILE 56 HG13 -0.22 0.16 -0.20 -0.04 1.21 0.91 1awwA35 ILE 56 HG23 -0.10 0.03 -0.18 -0.04 0.93 0.64 1awwA35 ILE 56 HD13 0.06 -0.02 -0.50 -0.04 0.88 0.38 1awwA35 PRO 57 HA -1.20 0.09 0.26 -0.51 4.44 3.07 1awwA35 PRO 57 HB2 -0.74 -0.15 -0.02 -0.04 2.28 1.32 1awwA35 PRO 57 HB3 -2.05 0.05 0.04 -0.04 2.02 0.01 1awwA35 PRO 57 HG2 -1.48 0.05 0.05 -0.04 2.03 0.60 1awwA35 PRO 57 HG3 -1.89 0.08 0.03 -0.04 2.03 0.21 1awwA35 PRO 57 HD2 -0.78 0.16 0.16 -0.04 3.68 3.17 1awwA35 PRO 57 HD3 -0.67 0.16 -0.08 -0.04 3.65 3.02 1awwA35 SER 58 H -0.99 0.32 0.25 -0.55 8.46 7.49 1awwA35 SER 58 HA -1.74 0.08 0.41 -0.75 4.49 2.49 1awwA35 SER 58 HB2 -0.27 -0.17 0.23 -0.04 3.95 3.70 1awwA35 SER 58 HB3 0.03 0.03 0.04 -0.04 3.93 3.98 1awwA35 ASN 59 H -0.36 -0.00 -0.10 -0.55 8.53 7.53 1awwA35 ASN 59 HA -0.10 0.09 0.34 -0.75 4.76 4.33 1awwA35 ASN 59 HB2 -0.10 0.04 0.00 -0.04 2.88 2.78 1awwA35 ASN 59 HB3 -0.15 -0.04 0.08 -0.04 2.79 2.65 1awwA35 ASN 59 HD21 -0.39 -0.06 0.00 -0.04 7.03 6.54 1awwA35 ASN 59 HD22 -0.34 0.04 -0.04 -0.04 7.74 7.37 1awwA35 TYR 60 H -0.15 -0.05 -0.45 -0.55 8.29 7.09 1awwA35 TYR 60 HA 0.02 -0.03 0.34 -0.75 4.56 4.12 1awwA35 TYR 60 HB2 -0.47 0.02 0.07 -0.04 3.06 2.63 1awwA35 TYR 60 HB3 -0.22 0.01 -0.06 -0.04 2.98 2.68 1awwA35 TYR 60 HD2 -0.18 -0.03 -0.08 -0.04 7.15 6.83 1awwA35 TYR 60 HE2 0.00 0.09 -0.30 -0.04 6.85 6.60 1awwA35 VAL 61 H -0.19 0.35 -0.24 -0.55 8.24 7.61 1awwA35 VAL 61 HA 0.09 0.10 0.92 -0.75 4.13 4.49 1awwA35 VAL 61 HB 0.25 0.10 0.01 -0.04 2.12 2.44 1awwA35 VAL 61 HG13 0.21 -0.07 -0.17 -0.04 0.97 0.90 1awwA35 VAL 61 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.70 1awwA35 THR 62 H 0.08 0.31 0.01 -0.55 8.28 8.13 1awwA35 THR 62 HA 0.09 0.19 0.80 -0.75 4.39 4.72 1awwA35 THR 62 HB 0.01 0.08 -0.18 -0.04 4.32 4.18 1awwA35 THR 62 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 1awwA35 GLU 63 H 0.05 0.11 0.11 -0.55 8.60 8.33 1awwA35 GLU 63 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 1awwA35 GLU 63 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1awwA35 GLU 63 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 1awwA35 GLU 63 HG2 -0.00 0.04 0.07 -0.04 2.34 2.41 1awwA35 GLU 63 HG3 0.01 -0.04 0.08 -0.04 2.34 2.36 1awwA35 ALA 64 H -0.01 0.08 0.10 -0.55 8.40 8.03 1awwA35 ALA 64 HA -0.02 0.21 0.33 -0.75 4.34 4.11 1awwA35 ALA 64 HB3 -0.05 -0.08 -0.09 -0.04 1.41 1.15 1awwA35 GLU 65 H -0.01 -0.03 -0.59 -0.55 8.60 7.42 1awwA35 GLU 65 HA -0.02 0.16 0.86 -0.75 4.29 4.54 1awwA35 GLU 65 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.95 1awwA35 GLU 65 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 1awwA35 GLU 65 HG2 -0.02 0.16 -0.08 -0.04 2.34 2.36 1awwA35 GLU 65 HG3 -0.02 -0.07 -0.36 -0.04 2.34 1.84 1awwA35 ASP 66 H -0.02 0.15 0.11 -0.55 8.40 8.09 1awwA35 ASP 66 HA -0.01 0.14 0.76 -0.75 4.63 4.77 1awwA35 ASP 66 HB2 -0.02 0.07 0.01 -0.04 2.71 2.73 1awwA35 ASP 66 HB3 -0.02 0.01 -0.00 -0.04 2.70 2.64 1awwA35 SER 67 H -0.01 0.11 0.05 -0.55 8.46 8.07 1awwA35 SER 67 HA -0.01 0.19 0.42 -0.75 4.49 4.34 1awwA35 SER 67 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1awwA35 SER 67 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99