============================================================================= 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 64.107 -8.784 -0.328 -99.200 -91.000 TYR 17 0.840 53.891 -7.796 4.016 -99.200 -91.000 TYR 33 0.840 53.917 -2.129 -3.270 -99.200 -91.000 PHE 34 1.000 50.194 5.650 -6.646 -99.200 -91.000 TRP 43 1.040 55.811 -2.830 10.348 -99.200 -91.000 TRP6 43 1.020 55.574 -4.801 9.007 -99.200 -91.000 TRP 44 1.040 55.119 4.365 5.908 -99.200 -91.000 TRP6 44 1.020 56.465 4.798 3.983 -99.200 -91.000 TYR 55 0.840 49.252 -1.429 8.823 -99.200 -91.000 TYR 60 0.840 59.186 -7.501 3.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA32 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.62 1awwA32 GLY 1 HA3 0.01 -0.02 0.19 -0.51 4.01 3.67 1awwA32 SER 2 H 0.00 0.05 0.10 -0.55 8.46 8.06 1awwA32 SER 2 HA 0.00 0.13 0.67 -0.75 4.49 4.54 1awwA32 SER 2 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 1awwA32 SER 2 HB3 0.00 0.02 0.07 -0.04 3.93 3.99 1awwA32 MET 3 H -0.00 -0.01 0.12 -0.55 8.47 8.03 1awwA32 MET 3 HA -0.01 0.17 0.63 -0.75 4.52 4.57 1awwA32 MET 3 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1awwA32 MET 3 HB3 -0.01 -0.00 0.06 -0.04 2.03 2.04 1awwA32 MET 3 HG2 -0.00 -0.08 -0.08 -0.04 2.63 2.42 1awwA32 MET 3 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 1awwA32 MET 3 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 1awwA32 SER 4 H -0.01 0.21 0.10 -0.55 8.46 8.21 1awwA32 SER 4 HA -0.02 0.03 0.54 -0.75 4.49 4.29 1awwA32 SER 4 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.82 1awwA32 SER 4 HB3 -0.02 0.18 -0.23 -0.04 3.93 3.82 1awwA32 THR 5 H -0.02 0.13 0.01 -0.55 8.28 7.85 1awwA32 THR 5 HA -0.03 0.22 0.72 -0.75 4.39 4.55 1awwA32 THR 5 HB -0.01 -0.02 0.12 -0.04 4.32 4.36 1awwA32 THR 5 HG23 -0.01 0.02 0.09 -0.04 1.22 1.27 1awwA32 SER 6 H -0.04 0.10 -0.08 -0.55 8.46 7.89 1awwA32 SER 6 HA -0.03 0.14 0.59 -0.75 4.49 4.44 1awwA32 SER 6 HB2 -0.07 0.09 0.04 -0.04 3.95 3.97 1awwA32 SER 6 HB3 -0.03 -0.04 0.17 -0.04 3.93 3.98 1awwA32 GLU 7 H -0.04 0.07 0.09 -0.55 8.60 8.17 1awwA32 GLU 7 HA -0.04 0.04 0.37 -0.75 4.29 3.90 1awwA32 GLU 7 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.09 1awwA32 GLU 7 HB3 -0.04 0.04 -0.03 -0.04 1.99 1.92 1awwA32 GLU 7 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1awwA32 GLU 7 HG3 -0.02 -0.06 0.10 -0.04 2.34 2.33 1awwA32 LEU 8 H -0.06 0.15 0.13 -0.55 8.37 8.04 1awwA32 LEU 8 HA -0.13 0.16 0.78 -0.75 4.35 4.41 1awwA32 LEU 8 HB2 -0.06 0.10 -0.08 -0.04 1.64 1.55 1awwA32 LEU 8 HB3 -0.05 -0.05 0.20 -0.04 1.64 1.69 1awwA32 LEU 8 HG -0.07 -0.05 -0.18 -0.04 1.64 1.30 1awwA32 LEU 8 HD13 -0.07 0.04 -0.02 -0.04 0.93 0.83 1awwA32 LEU 8 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1awwA32 LYS 9 H -0.16 0.28 0.05 -0.55 8.42 8.03 1awwA32 LYS 9 HA -0.12 0.09 0.79 -0.75 4.32 4.33 1awwA32 LYS 9 HB2 -0.06 -0.06 -0.14 -0.04 1.87 1.57 1awwA32 LYS 9 HB3 -0.04 0.11 -0.01 -0.04 1.79 1.81 1awwA32 LYS 9 HG2 -0.06 -0.00 0.13 -0.04 1.46 1.48 1awwA32 LYS 9 HG3 -0.05 0.00 -0.23 -0.04 1.46 1.14 1awwA32 LYS 9 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.64 1awwA32 LYS 9 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 1awwA32 LYS 9 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1awwA32 LYS 9 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 1awwA32 LYS 10 H -0.20 0.08 0.16 -0.55 8.42 7.90 1awwA32 LYS 10 HA -0.18 -0.11 0.57 -0.75 4.32 3.86 1awwA32 LYS 10 HB2 -0.27 -0.10 0.15 -0.04 1.87 1.61 1awwA32 LYS 10 HB3 -0.27 0.16 0.32 -0.04 1.79 1.96 1awwA32 LYS 10 HG2 -1.78 0.15 0.14 -0.04 1.46 -0.08 1awwA32 LYS 10 HG3 -0.82 -0.12 0.09 -0.04 1.46 0.58 1awwA32 LYS 10 HD2 -0.42 -0.06 0.03 -0.04 1.69 1.20 1awwA32 LYS 10 HD3 -1.10 0.03 -0.02 -0.04 1.68 0.56 1awwA32 LYS 10 HE2 -0.84 0.02 -0.01 -0.04 2.99 2.12 1awwA32 LYS 10 HE3 -0.33 -0.02 0.02 -0.04 2.99 2.63 1awwA32 VAL 11 H 0.03 0.43 0.27 -0.55 8.24 8.42 1awwA32 VAL 11 HA 0.08 -0.01 0.65 -0.75 4.13 4.09 1awwA32 VAL 11 HB 0.21 0.06 0.03 -0.04 2.12 2.38 1awwA32 VAL 11 HG13 0.33 -0.01 -0.08 -0.04 0.97 1.17 1awwA32 VAL 11 HG23 0.36 -0.07 -0.21 -0.04 0.95 0.98 1awwA32 VAL 12 H 0.07 0.11 -0.67 -0.55 8.24 7.20 1awwA32 VAL 12 HA -0.05 0.11 0.67 -0.75 4.13 4.11 1awwA32 VAL 12 HB 0.01 0.12 -0.19 -0.04 2.12 2.03 1awwA32 VAL 12 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.74 1awwA32 VAL 12 HG23 -0.03 -0.04 -0.13 -0.04 0.95 0.70 1awwA32 ALA 13 H 0.00 0.22 0.08 -0.55 8.40 8.16 1awwA32 ALA 13 HA 0.26 0.16 0.88 -0.75 4.34 4.88 1awwA32 ALA 13 HB3 0.23 -0.07 -0.09 -0.04 1.41 1.44 1awwA32 LEU 14 H 0.14 0.60 0.34 -0.55 8.37 8.90 1awwA32 LEU 14 HA -0.16 0.10 0.89 -0.75 4.35 4.41 1awwA32 LEU 14 HB2 0.16 0.10 0.23 -0.04 1.64 2.09 1awwA32 LEU 14 HB3 -0.08 -0.09 0.05 -0.04 1.64 1.48 1awwA32 LEU 14 HG 0.02 -0.13 -0.38 -0.04 1.64 1.11 1awwA32 LEU 14 HD13 0.01 -0.02 -0.31 -0.04 0.93 0.57 1awwA32 LEU 14 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.68 1awwA32 TYR 15 H 0.25 0.16 0.20 -0.55 8.29 8.35 1awwA32 TYR 15 HA 0.06 0.18 0.83 -0.75 4.56 4.88 1awwA32 TYR 15 HB2 -0.20 0.00 0.01 -0.04 3.06 2.83 1awwA32 TYR 15 HB3 0.07 -0.01 0.13 -0.04 2.98 3.13 1awwA32 TYR 15 HD2 -0.15 -0.02 -0.04 -0.04 7.15 6.89 1awwA32 TYR 15 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.70 1awwA32 ASP 16 H 0.30 0.16 0.16 -0.55 8.40 8.47 1awwA32 ASP 16 HA 0.23 0.02 0.50 -0.75 4.63 4.61 1awwA32 ASP 16 HB2 0.18 -0.00 0.15 -0.04 2.71 2.99 1awwA32 ASP 16 HB3 0.14 0.07 -0.01 -0.04 2.70 2.85 1awwA32 TYR 17 H 0.22 0.35 -0.10 -0.55 8.29 8.21 1awwA32 TYR 17 HA 0.01 0.06 0.58 -0.75 4.56 4.45 1awwA32 TYR 17 HB2 -0.32 0.11 -0.29 -0.04 3.06 2.52 1awwA32 TYR 17 HB3 -0.07 -0.08 -0.06 -0.04 2.98 2.72 1awwA32 TYR 17 HD2 -0.34 0.01 -0.02 -0.04 7.15 6.76 1awwA32 TYR 17 HE2 0.10 -0.09 -0.00 -0.04 6.85 6.82 1awwA32 MET 18 H -0.34 0.12 0.13 -0.55 8.47 7.83 1awwA32 MET 18 HA -0.06 0.17 0.90 -0.75 4.52 4.78 1awwA32 MET 18 HB2 -0.07 0.09 0.05 -0.04 2.15 2.18 1awwA32 MET 18 HB3 -0.03 -0.01 0.01 -0.04 2.03 1.96 1awwA32 MET 18 HG2 -0.05 0.00 -0.00 -0.04 2.63 2.54 1awwA32 MET 18 HG3 -0.08 -0.12 0.03 -0.04 2.56 2.35 1awwA32 MET 18 HE3 -0.06 -0.02 0.00 -0.04 2.10 1.99 1awwA32 PRO 19 HA -0.04 -0.01 0.18 -0.51 4.44 4.06 1awwA32 PRO 19 HB2 -0.02 -0.04 -0.09 -0.04 2.28 2.09 1awwA32 PRO 19 HB3 0.02 0.27 0.02 -0.04 2.02 2.28 1awwA32 PRO 19 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 1awwA32 PRO 19 HG3 0.02 0.06 -0.01 -0.04 2.03 2.06 1awwA32 PRO 19 HD2 -0.03 0.09 0.16 -0.04 3.68 3.86 1awwA32 PRO 19 HD3 0.01 0.13 0.05 -0.04 3.65 3.80 1awwA32 MET 20 H -0.03 -0.15 0.15 -0.55 8.47 7.89 1awwA32 MET 20 HA -0.07 0.25 0.77 -0.75 4.52 4.72 1awwA32 MET 20 HB2 -0.08 -0.19 0.16 -0.04 2.15 1.99 1awwA32 MET 20 HB3 -0.08 0.05 0.05 -0.04 2.03 2.01 1awwA32 MET 20 HG2 -0.15 0.31 -0.21 -0.04 2.63 2.54 1awwA32 MET 20 HG3 -0.20 -0.00 -0.29 -0.04 2.56 2.02 1awwA32 MET 20 HE3 -0.07 -0.00 0.02 -0.04 2.10 2.01 1awwA32 ASN 21 H -0.04 -0.00 0.17 -0.55 8.53 8.11 1awwA32 ASN 21 HA -0.03 0.30 0.86 -0.75 4.76 5.14 1awwA32 ASN 21 HB2 -0.06 -0.01 0.06 -0.04 2.88 2.82 1awwA32 ASN 21 HB3 -0.04 -0.01 0.22 -0.04 2.79 2.91 1awwA32 ASN 21 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.91 1awwA32 ASN 21 HD22 -0.04 0.03 0.02 -0.04 7.74 7.70 1awwA32 ALA 22 H -0.01 0.20 -0.30 -0.55 8.40 7.74 1awwA32 ALA 22 HA 0.02 0.06 0.26 -0.75 4.34 3.92 1awwA32 ALA 22 HB3 0.01 0.07 -0.02 -0.04 1.41 1.43 1awwA32 ASN 23 H 0.04 -0.33 -0.50 -0.55 8.53 7.19 1awwA32 ASN 23 HA 0.12 0.28 0.86 -0.75 4.76 5.27 1awwA32 ASN 23 HB2 0.05 -0.15 0.03 -0.04 2.88 2.77 1awwA32 ASN 23 HB3 0.28 -0.03 -0.08 -0.04 2.79 2.92 1awwA32 ASN 23 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1awwA32 ASN 23 HD22 0.04 -0.00 -0.03 -0.04 7.74 7.71 1awwA32 ASP 24 H 0.09 -0.15 0.13 -0.55 8.40 7.92 1awwA32 ASP 24 HA 0.37 -0.02 0.48 -0.75 4.63 4.70 1awwA32 ASP 24 HB2 0.02 -0.42 0.23 -0.04 2.71 2.49 1awwA32 ASP 24 HB3 0.13 0.30 -0.06 -0.04 2.70 3.03 1awwA32 LEU 25 H 0.31 0.33 0.28 -0.55 8.37 8.74 1awwA32 LEU 25 HA 0.10 0.17 0.49 -0.75 4.35 4.35 1awwA32 LEU 25 HB2 0.07 -0.15 -0.20 -0.04 1.64 1.32 1awwA32 LEU 25 HB3 0.03 0.10 -0.18 -0.04 1.64 1.54 1awwA32 LEU 25 HG 0.06 -0.02 -0.27 -0.04 1.64 1.37 1awwA32 LEU 25 HD13 0.06 0.04 -0.23 -0.04 0.93 0.76 1awwA32 LEU 25 HD23 -0.06 0.05 -0.39 -0.04 0.89 0.45 1awwA32 GLN 26 H 0.09 0.12 0.03 -0.55 8.47 8.16 1awwA32 GLN 26 HA 0.09 0.13 0.62 -0.75 4.36 4.45 1awwA32 GLN 26 HB2 0.09 -0.08 0.24 -0.04 2.15 2.36 1awwA32 GLN 26 HB3 0.08 0.05 0.15 -0.04 2.02 2.26 1awwA32 GLN 26 HG2 0.04 0.01 0.07 -0.04 2.40 2.48 1awwA32 GLN 26 HG3 0.05 -0.03 0.03 -0.04 2.39 2.41 1awwA32 GLN 26 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 1awwA32 GLN 26 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1awwA32 LEU 27 H 0.25 0.51 0.25 -0.55 8.37 8.83 1awwA32 LEU 27 HA 0.28 0.05 0.42 -0.75 4.35 4.35 1awwA32 LEU 27 HB2 0.19 0.09 0.10 -0.04 1.64 1.98 1awwA32 LEU 27 HB3 0.18 -0.06 0.04 -0.04 1.64 1.76 1awwA32 LEU 27 HG -1.02 -0.01 -0.22 -0.04 1.64 0.35 1awwA32 LEU 27 HD13 -0.20 0.04 -0.11 -0.04 0.93 0.62 1awwA32 LEU 27 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.32 1awwA32 ARG 28 H 0.43 0.18 -0.00 -0.55 8.46 8.51 1awwA32 ARG 28 HA 0.18 -0.11 0.41 -0.75 4.34 4.06 1awwA32 ARG 28 HB2 0.16 0.17 -0.53 -0.04 1.90 1.65 1awwA32 ARG 28 HB3 0.11 -0.02 -0.05 -0.04 1.80 1.80 1awwA32 ARG 28 HG2 0.08 0.01 -0.00 -0.04 1.67 1.72 1awwA32 ARG 28 HG3 0.10 -0.01 0.12 -0.04 1.67 1.85 1awwA32 ARG 28 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.18 1awwA32 ARG 28 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.20 1awwA32 LYS 29 H 0.13 0.01 -0.39 -0.55 8.42 7.61 1awwA32 LYS 29 HA 0.05 -0.05 -0.24 -0.75 4.32 3.33 1awwA32 LYS 29 HB2 -0.14 0.27 -0.26 -0.04 1.87 1.71 1awwA32 LYS 29 HB3 -0.01 -0.22 -0.30 -0.04 1.79 1.22 1awwA32 LYS 29 HG2 -0.02 0.05 -0.28 -0.04 1.46 1.16 1awwA32 LYS 29 HG3 -0.05 0.03 -0.05 -0.04 1.46 1.34 1awwA32 LYS 29 HD2 0.07 -0.08 -0.05 -0.04 1.69 1.58 1awwA32 LYS 29 HD3 0.05 -0.08 -0.07 -0.04 1.68 1.53 1awwA32 LYS 29 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1awwA32 LYS 29 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 1awwA32 GLY 30 H -0.02 0.62 0.16 -0.55 8.43 8.65 1awwA32 GLY 30 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.88 1awwA32 GLY 30 HA3 -0.02 0.09 0.60 -0.51 4.01 4.17 1awwA32 ASP 31 H -0.00 0.45 -0.61 -0.55 8.40 7.69 1awwA32 ASP 31 HA -0.10 0.06 0.58 -0.75 4.63 4.42 1awwA32 ASP 31 HB2 0.01 0.28 0.08 -0.04 2.71 3.03 1awwA32 ASP 31 HB3 -0.23 -0.03 -0.04 -0.04 2.70 2.36 1awwA32 GLU 32 H -0.25 0.14 0.24 -0.55 8.60 8.18 1awwA32 GLU 32 HA -0.40 0.15 1.03 -0.75 4.29 4.32 1awwA32 GLU 32 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 1awwA32 GLU 32 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 1awwA32 GLU 32 HG2 -0.06 -0.18 0.03 -0.04 2.34 2.09 1awwA32 GLU 32 HG3 -0.10 0.04 -0.41 -0.04 2.34 1.82 1awwA32 TYR 33 H 0.03 0.63 0.30 -0.55 8.29 8.70 1awwA32 TYR 33 HA 0.23 0.16 0.92 -0.75 4.56 5.11 1awwA32 TYR 33 HB2 0.14 -0.05 -0.15 -0.04 3.06 2.96 1awwA32 TYR 33 HB3 0.15 0.19 -0.08 -0.04 2.98 3.20 1awwA32 TYR 33 HD2 0.10 -0.02 -0.25 -0.04 7.15 6.95 1awwA32 TYR 33 HE2 0.08 0.07 -0.27 -0.04 6.85 6.69 1awwA32 PHE 34 H 0.45 0.81 0.32 -0.55 8.34 9.37 1awwA32 PHE 34 HA 0.05 0.06 0.93 -0.75 4.62 4.91 1awwA32 PHE 34 HB2 0.06 0.08 0.13 -0.04 3.15 3.37 1awwA32 PHE 34 HB3 0.02 0.05 -0.04 -0.04 3.06 3.04 1awwA32 PHE 34 HD2 0.02 -0.04 -0.32 -0.04 7.28 6.90 1awwA32 PHE 34 HE2 -0.00 0.00 -0.08 -0.04 7.38 7.26 1awwA32 PHE 34 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 1awwA32 ILE 35 H -0.07 0.17 0.01 -0.55 8.25 7.81 1awwA32 ILE 35 HA -0.05 -0.00 0.67 -0.75 4.18 4.04 1awwA32 ILE 35 HB -0.23 0.06 0.12 -0.04 1.89 1.79 1awwA32 ILE 35 HG12 0.02 -0.19 -0.02 -0.04 1.49 1.27 1awwA32 ILE 35 HG13 -0.08 0.12 -0.02 -0.04 1.21 1.19 1awwA32 ILE 35 HG23 -0.87 -0.02 -0.10 -0.04 0.93 -0.10 1awwA32 ILE 35 HD13 0.34 -0.02 -0.19 -0.04 0.88 0.96 1awwA32 LEU 36 H -0.15 0.07 0.16 -0.55 8.37 7.90 1awwA32 LEU 36 HA -0.07 0.19 0.84 -0.75 4.35 4.55 1awwA32 LEU 36 HB2 -0.06 0.32 0.25 -0.04 1.64 2.11 1awwA32 LEU 36 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.54 1awwA32 LEU 36 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 1awwA32 LEU 36 HD13 0.04 -0.02 -0.29 -0.04 0.93 0.62 1awwA32 LEU 36 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1awwA32 GLU 37 H -0.31 0.02 0.18 -0.55 8.60 7.94 1awwA32 GLU 37 HA -0.22 0.15 0.44 -0.75 4.29 3.91 1awwA32 GLU 37 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.96 1awwA32 GLU 37 HB3 -0.10 0.27 -0.23 -0.04 1.99 1.89 1awwA32 GLU 37 HG2 -0.11 -0.02 -0.10 -0.04 2.34 2.07 1awwA32 GLU 37 HG3 -0.08 -0.23 -0.18 -0.04 2.34 1.80 1awwA32 GLU 38 H -0.15 0.20 0.02 -0.55 8.60 8.13 1awwA32 GLU 38 HA -0.41 0.24 0.76 -0.75 4.29 4.13 1awwA32 GLU 38 HB2 0.25 0.02 0.16 -0.04 2.09 2.48 1awwA32 GLU 38 HB3 -0.13 0.04 -0.01 -0.04 1.99 1.85 1awwA32 GLU 38 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.27 1awwA32 GLU 38 HG3 0.01 0.04 -0.03 -0.04 2.34 2.33 1awwA32 SER 39 H 0.04 0.10 -0.47 -0.55 8.46 7.59 1awwA32 SER 39 HA 0.10 0.05 0.30 -0.75 4.49 4.18 1awwA32 SER 39 HB2 0.18 -0.03 0.03 -0.04 3.95 4.09 1awwA32 SER 39 HB3 0.19 0.06 0.01 -0.04 3.93 4.15 1awwA32 ASN 40 H 0.35 0.20 -0.13 -0.55 8.53 8.40 1awwA32 ASN 40 HA 0.18 0.16 0.78 -0.75 4.76 5.13 1awwA32 ASN 40 HB2 0.22 -0.03 -0.00 -0.04 2.88 3.03 1awwA32 ASN 40 HB3 0.36 0.07 0.16 -0.04 2.79 3.34 1awwA32 ASN 40 HD21 0.45 -0.22 0.17 -0.04 7.03 7.39 1awwA32 ASN 40 HD22 0.24 0.01 0.05 -0.04 7.74 8.00 1awwA32 LEU 41 H 0.25 0.42 -0.45 -0.55 8.37 8.05 1awwA32 LEU 41 HA 0.46 -0.02 0.23 -0.75 4.35 4.26 1awwA32 LEU 41 HB2 0.04 -0.00 0.03 -0.04 1.64 1.66 1awwA32 LEU 41 HB3 0.15 -0.01 0.07 -0.04 1.64 1.80 1awwA32 LEU 41 HG 0.11 -0.10 -0.28 -0.04 1.64 1.34 1awwA32 LEU 41 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 1awwA32 LEU 41 HD23 0.11 0.04 0.07 -0.04 0.89 1.07 1awwA32 PRO 42 HA -0.45 -0.04 0.49 -0.51 4.44 3.93 1awwA32 PRO 42 HB2 -0.39 -0.04 0.20 -0.04 2.28 2.01 1awwA32 PRO 42 HB3 -0.26 -0.03 0.17 -0.04 2.02 1.86 1awwA32 PRO 42 HG2 0.16 0.02 0.12 -0.04 2.03 2.29 1awwA32 PRO 42 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1awwA32 PRO 42 HD2 0.10 0.10 -0.45 -0.04 3.68 3.38 1awwA32 PRO 42 HD3 0.01 0.04 0.07 -0.04 3.65 3.72 1awwA32 TRP 43 H 0.18 0.18 0.14 -0.55 7.97 7.92 1awwA32 TRP 43 HA -0.07 -0.01 0.35 -0.75 4.62 4.15 1awwA32 TRP 43 HB2 0.08 0.04 0.12 -0.04 3.23 3.43 1awwA32 TRP 43 HB3 0.20 -0.01 -0.01 -0.04 3.23 3.37 1awwA32 TRP 43 HD1 -0.03 0.07 0.11 -0.04 7.22 7.32 1awwA32 TRP 43 HE1 -0.04 0.02 0.02 -0.04 10.20 10.16 1awwA32 TRP 43 HE3 -0.02 -0.02 -0.16 -0.04 7.59 7.35 1awwA32 TRP 43 HZ2 -0.00 0.02 -0.00 -0.04 7.44 7.42 1awwA32 TRP 43 HZ3 -0.09 0.04 -0.04 -0.04 7.13 7.00 1awwA32 TRP 43 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 1awwA32 TRP 44 H 0.37 0.00 0.13 -0.55 7.97 7.93 1awwA32 TRP 44 HA 0.09 0.10 0.73 -0.75 4.62 4.78 1awwA32 TRP 44 HB2 0.01 0.13 0.12 -0.04 3.23 3.45 1awwA32 TRP 44 HB3 -0.01 -0.20 0.14 -0.04 3.23 3.13 1awwA32 TRP 44 HD1 0.07 -0.08 -0.27 -0.04 7.22 6.90 1awwA32 TRP 44 HE1 0.02 -0.16 -0.01 -0.04 10.20 10.01 1awwA32 TRP 44 HE3 -0.01 -0.09 -0.07 -0.04 7.59 7.37 1awwA32 TRP 44 HZ2 -0.01 -0.07 -0.04 -0.04 7.44 7.29 1awwA32 TRP 44 HZ3 -0.00 0.02 -0.10 -0.04 7.13 7.00 1awwA32 TRP 44 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 1awwA32 ARG 45 H 0.08 0.18 0.08 -0.55 8.46 8.25 1awwA32 ARG 45 HA -0.27 0.49 0.96 -0.75 4.34 4.76 1awwA32 ARG 45 HB2 -0.09 -0.11 0.06 -0.04 1.90 1.72 1awwA32 ARG 45 HB3 -0.11 0.02 0.20 -0.04 1.80 1.88 1awwA32 ARG 45 HG2 -0.46 0.10 -0.02 -0.04 1.67 1.24 1awwA32 ARG 45 HG3 -0.44 -0.04 -0.26 -0.04 1.67 0.89 1awwA32 ARG 45 HD2 -0.08 0.01 -0.07 -0.04 3.22 3.04 1awwA32 ARG 45 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1awwA32 ALA 46 H 0.06 0.14 -0.01 -0.55 8.40 8.04 1awwA32 ALA 46 HA 0.04 0.13 0.96 -0.75 4.34 4.72 1awwA32 ALA 46 HB3 0.16 -0.04 -0.05 -0.04 1.41 1.43 1awwA32 ARG 47 H 0.16 0.51 0.33 -0.55 8.46 8.90 1awwA32 ARG 47 HA 0.08 0.34 0.98 -0.75 4.34 4.99 1awwA32 ARG 47 HB2 0.07 -0.02 0.02 -0.04 1.90 1.93 1awwA32 ARG 47 HB3 0.03 -0.05 -0.18 -0.04 1.80 1.57 1awwA32 ARG 47 HG2 0.02 -0.03 -0.63 -0.04 1.67 0.99 1awwA32 ARG 47 HG3 0.03 -0.07 -0.50 -0.04 1.67 1.09 1awwA32 ARG 47 HD2 0.02 0.02 -0.12 -0.04 3.22 3.11 1awwA32 ARG 47 HD3 0.00 0.00 -0.13 -0.04 3.22 3.05 1awwA32 ASP 48 H 0.12 0.34 0.17 -0.55 8.40 8.48 1awwA32 ASP 48 HA 0.41 0.21 0.76 -0.75 4.63 5.26 1awwA32 ASP 48 HB2 0.27 -0.02 0.19 -0.04 2.71 3.11 1awwA32 ASP 48 HB3 0.32 0.09 -0.04 -0.04 2.70 3.03 1awwA32 LYS 49 H 0.10 0.22 0.18 -0.55 8.42 8.37 1awwA32 LYS 49 HA -0.03 0.15 0.52 -0.75 4.32 4.20 1awwA32 LYS 49 HB2 0.03 -0.01 0.18 -0.04 1.87 2.03 1awwA32 LYS 49 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 1awwA32 LYS 49 HG2 0.00 0.02 0.06 -0.04 1.46 1.51 1awwA32 LYS 49 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 1awwA32 LYS 49 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1awwA32 LYS 49 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 1awwA32 LYS 49 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 1awwA32 LYS 49 HE3 -0.01 -0.01 0.08 -0.04 2.99 3.01 1awwA32 ASN 50 H 0.05 0.02 -0.25 -0.55 8.53 7.81 1awwA32 ASN 50 HA 0.00 0.19 0.55 -0.75 4.76 4.75 1awwA32 ASN 50 HB2 0.04 -0.06 0.04 -0.04 2.88 2.87 1awwA32 ASN 50 HB3 0.02 0.06 0.13 -0.04 2.79 2.96 1awwA32 ASN 50 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 1awwA32 ASN 50 HD22 0.05 0.04 0.01 -0.04 7.74 7.80 1awwA32 GLY 51 H -0.02 0.23 -0.69 -0.55 8.43 7.40 1awwA32 GLY 51 HA2 -0.05 0.04 0.19 -0.51 4.01 3.69 1awwA32 GLY 51 HA3 -0.03 0.08 0.33 -0.51 4.01 3.88 1awwA32 GLN 52 H 0.03 -0.09 -0.39 -0.55 8.47 7.47 1awwA32 GLN 52 HA 0.02 0.21 0.85 -0.75 4.36 4.68 1awwA32 GLN 52 HB2 0.04 -0.17 -0.02 -0.04 2.15 1.96 1awwA32 GLN 52 HB3 0.04 0.06 -0.07 -0.04 2.02 2.01 1awwA32 GLN 52 HG2 0.02 0.06 -0.02 -0.04 2.40 2.42 1awwA32 GLN 52 HG3 0.02 0.17 -0.21 -0.04 2.39 2.33 1awwA32 GLN 52 HE21 0.02 0.05 -0.00 -0.04 6.97 6.99 1awwA32 GLN 52 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1awwA32 GLU 53 H 0.02 0.18 0.11 -0.55 8.60 8.36 1awwA32 GLU 53 HA 0.03 0.16 0.58 -0.75 4.29 4.30 1awwA32 GLU 53 HB2 -0.02 0.05 -0.09 -0.04 2.09 1.99 1awwA32 GLU 53 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.85 1awwA32 GLU 53 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1awwA32 GLU 53 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 1awwA32 GLY 54 H -0.01 0.51 0.16 -0.55 8.43 8.54 1awwA32 GLY 54 HA2 0.04 0.19 0.41 -0.51 4.01 4.14 1awwA32 GLY 54 HA3 0.08 -0.05 0.18 -0.51 4.01 3.72 1awwA32 TYR 55 H 0.30 -0.01 0.23 -0.55 8.29 8.27 1awwA32 TYR 55 HA 0.17 0.54 0.99 -0.75 4.56 5.50 1awwA32 TYR 55 HB2 0.18 -0.16 0.09 -0.04 3.06 3.13 1awwA32 TYR 55 HB3 0.36 -0.03 -0.02 -0.04 2.98 3.25 1awwA32 TYR 55 HD2 0.19 -0.13 -0.18 -0.04 7.15 6.99 1awwA32 TYR 55 HE2 0.09 -0.02 -0.14 -0.04 6.85 6.74 1awwA32 ILE 56 H 0.24 0.15 0.10 -0.55 8.25 8.19 1awwA32 ILE 56 HA -0.24 0.23 0.81 -0.75 4.18 4.22 1awwA32 ILE 56 HB 0.18 -0.13 0.04 -0.04 1.89 1.94 1awwA32 ILE 56 HG12 -0.16 -0.00 -0.26 -0.04 1.49 1.03 1awwA32 ILE 56 HG13 -0.34 0.09 -0.24 -0.04 1.21 0.68 1awwA32 ILE 56 HG23 -0.04 0.03 -0.22 -0.04 0.93 0.67 1awwA32 ILE 56 HD13 0.01 0.02 -0.54 -0.04 0.88 0.33 1awwA32 PRO 57 HA -1.11 0.06 0.26 -0.51 4.44 3.14 1awwA32 PRO 57 HB2 -0.48 -0.18 0.02 -0.04 2.28 1.60 1awwA32 PRO 57 HB3 -1.95 0.05 0.06 -0.04 2.02 0.13 1awwA32 PRO 57 HG2 -1.22 0.04 0.05 -0.04 2.03 0.86 1awwA32 PRO 57 HG3 -1.09 0.07 0.03 -0.04 2.03 0.99 1awwA32 PRO 57 HD2 -0.74 0.13 0.15 -0.04 3.68 3.17 1awwA32 PRO 57 HD3 -0.62 0.20 -0.02 -0.04 3.65 3.18 1awwA32 SER 58 H -0.75 0.27 0.20 -0.55 8.46 7.63 1awwA32 SER 58 HA -0.68 0.10 0.39 -0.75 4.49 3.55 1awwA32 SER 58 HB2 -0.87 0.32 0.27 -0.04 3.95 3.63 1awwA32 SER 58 HB3 -0.48 -0.22 0.23 -0.04 3.93 3.42 1awwA32 ASN 59 H -0.38 -0.02 -0.13 -0.55 8.53 7.45 1awwA32 ASN 59 HA -0.17 0.10 0.37 -0.75 4.76 4.30 1awwA32 ASN 59 HB2 -0.19 0.04 0.01 -0.04 2.88 2.70 1awwA32 ASN 59 HB3 -0.22 -0.03 0.09 -0.04 2.79 2.59 1awwA32 ASN 59 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 1awwA32 ASN 59 HD22 -0.41 0.05 -0.30 -0.04 7.74 7.04 1awwA32 TYR 60 H -0.10 -0.04 -0.43 -0.55 8.29 7.17 1awwA32 TYR 60 HA 0.02 -0.03 0.38 -0.75 4.56 4.17 1awwA32 TYR 60 HB2 -0.38 0.05 0.09 -0.04 3.06 2.78 1awwA32 TYR 60 HB3 -0.17 -0.02 -0.07 -0.04 2.98 2.68 1awwA32 TYR 60 HD2 -0.13 -0.05 -0.08 -0.04 7.15 6.85 1awwA32 TYR 60 HE2 0.09 0.11 -0.09 -0.04 6.85 6.91 1awwA32 VAL 61 H -0.08 0.37 -0.24 -0.55 8.24 7.74 1awwA32 VAL 61 HA 0.11 0.06 0.89 -0.75 4.13 4.44 1awwA32 VAL 61 HB 0.18 0.01 0.03 -0.04 2.12 2.30 1awwA32 VAL 61 HG13 0.09 -0.06 -0.18 -0.04 0.97 0.77 1awwA32 VAL 61 HG23 -0.09 0.05 -0.14 -0.04 0.95 0.72 1awwA32 THR 62 H 0.08 0.25 -0.01 -0.55 8.28 8.05 1awwA32 THR 62 HA 0.00 0.24 0.72 -0.75 4.39 4.60 1awwA32 THR 62 HB -0.00 0.13 -0.28 -0.04 4.32 4.13 1awwA32 THR 62 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.10 1awwA32 GLU 63 H 0.02 0.16 0.13 -0.55 8.60 8.37 1awwA32 GLU 63 HA 0.05 0.21 0.74 -0.75 4.29 4.53 1awwA32 GLU 63 HB2 0.02 -0.02 0.11 -0.04 2.09 2.15 1awwA32 GLU 63 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 1awwA32 GLU 63 HG2 -0.00 0.07 -0.05 -0.04 2.34 2.32 1awwA32 GLU 63 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1awwA32 ALA 64 H -0.00 0.31 -0.16 -0.55 8.40 8.01 1awwA32 ALA 64 HA -0.03 0.05 -0.16 -0.75 4.34 3.45 1awwA32 ALA 64 HB3 -0.09 0.03 -0.13 -0.04 1.41 1.18 1awwA32 GLU 65 H -0.04 0.19 0.00 -0.55 8.60 8.20 1awwA32 GLU 65 HA -0.02 0.05 0.70 -0.75 4.29 4.27 1awwA32 GLU 65 HB2 -0.03 -0.01 -0.01 -0.04 2.09 2.00 1awwA32 GLU 65 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.93 1awwA32 GLU 65 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.33 1awwA32 GLU 65 HG3 -0.02 0.16 -0.25 -0.04 2.34 2.20 1awwA32 ASP 66 H -0.02 0.02 0.07 -0.55 8.40 7.93 1awwA32 ASP 66 HA -0.01 0.24 0.89 -0.75 4.63 5.01 1awwA32 ASP 66 HB2 -0.01 -0.04 -0.05 -0.04 2.71 2.56 1awwA32 ASP 66 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1awwA32 SER 67 H -0.01 -0.05 0.06 -0.55 8.46 7.91 1awwA32 SER 67 HA -0.00 0.24 0.57 -0.75 4.49 4.55 1awwA32 SER 67 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.97 1awwA32 SER 67 HB3 -0.01 0.04 0.07 -0.04 3.93 4.00