============================================================================= 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 63.900 -9.188 -1.162 -99.200 -91.000 TYR 17 0.840 53.801 -7.729 3.958 -99.200 -91.000 TYR 33 0.840 53.793 -2.292 -3.314 -99.200 -91.000 PHE 34 1.000 50.200 5.505 -6.734 -99.200 -91.000 TRP 43 1.040 56.154 -2.412 10.155 -99.200 -91.000 TRP6 43 1.020 55.952 -4.475 8.956 -99.200 -91.000 TRP 44 1.040 56.012 3.819 5.054 -99.200 -91.000 TRP6 44 1.020 57.305 3.086 3.185 -99.200 -91.000 TYR 55 0.840 49.629 -1.664 8.806 -99.200 -91.000 TYR 60 0.840 59.745 -7.924 3.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA36 GLY 1 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.64 1awwA36 GLY 1 HA3 0.00 0.02 0.09 -0.51 4.01 3.62 1awwA36 SER 2 H 0.00 0.16 0.01 -0.55 8.46 8.08 1awwA36 SER 2 HA 0.00 0.01 0.35 -0.75 4.49 4.10 1awwA36 SER 2 HB2 0.00 0.13 -0.41 -0.04 3.95 3.63 1awwA36 SER 2 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 1awwA36 MET 3 H 0.00 0.25 0.38 -0.55 8.47 8.56 1awwA36 MET 3 HA 0.00 0.08 0.45 -0.75 4.52 4.30 1awwA36 MET 3 HB2 0.00 0.01 0.19 -0.04 2.15 2.32 1awwA36 MET 3 HB3 0.00 -0.16 0.15 -0.04 2.03 1.99 1awwA36 MET 3 HG2 0.00 -0.01 -0.06 -0.04 2.63 2.52 1awwA36 MET 3 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 1awwA36 MET 3 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.01 1awwA36 SER 4 H 0.00 0.18 0.01 -0.55 8.46 8.11 1awwA36 SER 4 HA 0.00 -0.06 0.26 -0.75 4.49 3.94 1awwA36 SER 4 HB2 0.00 -0.09 -0.35 -0.04 3.95 3.47 1awwA36 SER 4 HB3 0.01 0.29 -0.17 -0.04 3.93 4.02 1awwA36 THR 5 H 0.01 0.03 -0.26 -0.55 8.28 7.50 1awwA36 THR 5 HA 0.02 0.25 0.77 -0.75 4.39 4.67 1awwA36 THR 5 HB 0.00 -0.07 0.05 -0.04 4.32 4.26 1awwA36 THR 5 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.24 1awwA36 SER 6 H 0.02 0.04 -0.13 -0.55 8.46 7.84 1awwA36 SER 6 HA 0.02 0.16 0.53 -0.75 4.49 4.44 1awwA36 SER 6 HB2 0.01 -0.00 -0.51 -0.04 3.95 3.40 1awwA36 SER 6 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 1awwA36 GLU 7 H 0.01 0.01 0.03 -0.55 8.60 8.10 1awwA36 GLU 7 HA 0.01 0.26 0.81 -0.75 4.29 4.61 1awwA36 GLU 7 HB2 -0.00 -0.07 0.12 -0.04 2.09 2.10 1awwA36 GLU 7 HB3 -0.01 0.03 0.21 -0.04 1.99 2.19 1awwA36 GLU 7 HG2 0.00 0.08 0.00 -0.04 2.34 2.38 1awwA36 GLU 7 HG3 0.00 -0.05 -0.16 -0.04 2.34 2.10 1awwA36 LEU 8 H 0.04 0.12 -0.39 -0.55 8.37 7.59 1awwA36 LEU 8 HA -0.02 0.10 0.62 -0.75 4.35 4.30 1awwA36 LEU 8 HB2 0.07 -0.12 0.01 -0.04 1.64 1.56 1awwA36 LEU 8 HB3 0.04 0.18 0.03 -0.04 1.64 1.85 1awwA36 LEU 8 HG 0.03 0.17 0.12 -0.04 1.64 1.91 1awwA36 LEU 8 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1awwA36 LEU 8 HD23 0.01 -0.06 -0.26 -0.04 0.89 0.54 1awwA36 LYS 9 H -0.09 0.11 0.14 -0.55 8.42 8.02 1awwA36 LYS 9 HA -0.12 0.14 0.74 -0.75 4.32 4.32 1awwA36 LYS 9 HB2 -0.12 0.01 0.05 -0.04 1.87 1.77 1awwA36 LYS 9 HB3 -0.21 0.01 0.05 -0.04 1.79 1.61 1awwA36 LYS 9 HG2 -0.19 0.17 0.17 -0.04 1.46 1.57 1awwA36 LYS 9 HG3 -0.13 -0.03 0.13 -0.04 1.46 1.40 1awwA36 LYS 9 HD2 -0.11 -0.02 0.02 -0.04 1.69 1.54 1awwA36 LYS 9 HD3 -0.18 -0.00 0.01 -0.04 1.68 1.46 1awwA36 LYS 9 HE2 -0.20 0.06 0.03 -0.04 2.99 2.85 1awwA36 LYS 9 HE3 -0.12 -0.05 0.10 -0.04 2.99 2.87 1awwA36 LYS 10 H -0.21 0.09 0.22 -0.55 8.42 7.97 1awwA36 LYS 10 HA -0.28 0.08 0.98 -0.75 4.32 4.35 1awwA36 LYS 10 HB2 -0.35 -0.12 0.11 -0.04 1.87 1.47 1awwA36 LYS 10 HB3 -0.45 0.16 0.28 -0.04 1.79 1.74 1awwA36 LYS 10 HG2 -1.94 0.04 -0.02 -0.04 1.46 -0.51 1awwA36 LYS 10 HG3 -0.90 -0.02 -0.04 -0.04 1.46 0.46 1awwA36 LYS 10 HD2 -0.35 0.07 -0.17 -0.04 1.69 1.20 1awwA36 LYS 10 HD3 -0.29 -0.19 -0.21 -0.04 1.68 0.95 1awwA36 LYS 10 HE2 -0.22 -0.08 -0.01 -0.04 2.99 2.64 1awwA36 LYS 10 HE3 -0.44 0.03 -0.05 -0.04 2.99 2.49 1awwA36 VAL 11 H -0.14 0.48 0.28 -0.55 8.24 8.32 1awwA36 VAL 11 HA -0.05 -0.06 0.76 -0.75 4.13 4.03 1awwA36 VAL 11 HB 0.30 0.11 0.11 -0.04 2.12 2.60 1awwA36 VAL 11 HG13 -0.26 -0.03 -0.10 -0.04 0.97 0.53 1awwA36 VAL 11 HG23 0.33 -0.06 -0.20 -0.04 0.95 0.98 1awwA36 VAL 12 H 0.02 0.17 -0.57 -0.55 8.24 7.32 1awwA36 VAL 12 HA -0.18 0.14 0.72 -0.75 4.13 4.05 1awwA36 VAL 12 HB -0.03 0.06 -0.23 -0.04 2.12 1.87 1awwA36 VAL 12 HG13 -0.05 -0.04 -0.21 -0.04 0.97 0.63 1awwA36 VAL 12 HG23 -0.09 -0.02 -0.21 -0.04 0.95 0.59 1awwA36 ALA 13 H -0.10 0.35 0.13 -0.55 8.40 8.23 1awwA36 ALA 13 HA 0.22 0.23 1.02 -0.75 4.34 5.06 1awwA36 ALA 13 HB3 0.11 -0.06 -0.04 -0.04 1.41 1.38 1awwA36 LEU 14 H 0.11 0.85 0.35 -0.55 8.37 9.12 1awwA36 LEU 14 HA -0.27 0.07 0.75 -0.75 4.35 4.14 1awwA36 LEU 14 HB2 0.02 0.08 -0.05 -0.04 1.64 1.65 1awwA36 LEU 14 HB3 -0.42 -0.06 -0.03 -0.04 1.64 1.09 1awwA36 LEU 14 HG -0.06 -0.10 -0.43 -0.04 1.64 1.01 1awwA36 LEU 14 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1awwA36 LEU 14 HD23 -0.18 -0.03 -0.02 -0.04 0.89 0.62 1awwA36 TYR 15 H 0.22 0.25 0.23 -0.55 8.29 8.43 1awwA36 TYR 15 HA 0.12 0.08 0.59 -0.75 4.56 4.60 1awwA36 TYR 15 HB2 0.51 0.01 -0.05 -0.04 3.06 3.49 1awwA36 TYR 15 HB3 0.22 -0.06 0.10 -0.04 2.98 3.20 1awwA36 TYR 15 HD2 0.05 -0.06 -0.02 -0.04 7.15 7.08 1awwA36 TYR 15 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.75 1awwA36 ASP 16 H 0.26 0.09 0.05 -0.55 8.40 8.26 1awwA36 ASP 16 HA 0.12 0.01 0.30 -0.75 4.63 4.31 1awwA36 ASP 16 HB2 0.12 -0.00 0.11 -0.04 2.71 2.90 1awwA36 ASP 16 HB3 0.07 0.00 -0.04 -0.04 2.70 2.70 1awwA36 TYR 17 H 0.07 0.21 -0.18 -0.55 8.29 7.83 1awwA36 TYR 17 HA -0.13 0.07 0.46 -0.75 4.56 4.21 1awwA36 TYR 17 HB2 -0.51 0.14 -0.17 -0.04 3.06 2.48 1awwA36 TYR 17 HB3 -0.16 -0.05 -0.05 -0.04 2.98 2.68 1awwA36 TYR 17 HD2 -0.11 -0.00 0.05 -0.04 7.15 7.05 1awwA36 TYR 17 HE2 0.10 0.07 -0.01 -0.04 6.85 6.97 1awwA36 MET 18 H -0.04 0.04 0.04 -0.55 8.47 7.96 1awwA36 MET 18 HA -0.15 0.02 0.42 -0.75 4.52 4.06 1awwA36 MET 18 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.09 1awwA36 MET 18 HB3 -0.07 0.16 0.02 -0.04 2.03 2.10 1awwA36 MET 18 HG2 -0.04 0.03 0.06 -0.04 2.63 2.64 1awwA36 MET 18 HG3 -0.03 -0.03 0.04 -0.04 2.56 2.50 1awwA36 MET 18 HE3 0.02 -0.02 0.01 -0.04 2.10 2.06 1awwA36 PRO 19 HA -0.25 0.01 0.19 -0.51 4.44 3.87 1awwA36 PRO 19 HB2 -0.08 -0.02 -0.26 -0.04 2.28 1.88 1awwA36 PRO 19 HB3 -0.11 0.40 -0.08 -0.04 2.02 2.19 1awwA36 PRO 19 HG2 -0.06 0.03 -0.04 -0.04 2.03 1.92 1awwA36 PRO 19 HG3 -0.09 0.02 -0.06 -0.04 2.03 1.86 1awwA36 PRO 19 HD2 -0.08 0.09 0.12 -0.04 3.68 3.77 1awwA36 PRO 19 HD3 -0.12 0.06 0.15 -0.04 3.65 3.69 1awwA36 MET 20 H -0.10 -0.12 0.10 -0.55 8.47 7.80 1awwA36 MET 20 HA -0.05 0.26 0.81 -0.75 4.52 4.79 1awwA36 MET 20 HB2 -0.06 -0.20 0.17 -0.04 2.15 2.01 1awwA36 MET 20 HB3 -0.04 0.04 0.02 -0.04 2.03 2.02 1awwA36 MET 20 HG2 -0.06 0.06 -0.33 -0.04 2.63 2.26 1awwA36 MET 20 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.47 1awwA36 MET 20 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.04 1awwA36 ASN 21 H -0.07 -0.21 0.16 -0.55 8.53 7.87 1awwA36 ASN 21 HA -0.04 0.29 0.89 -0.75 4.76 5.15 1awwA36 ASN 21 HB2 -0.06 -0.20 0.18 -0.04 2.88 2.76 1awwA36 ASN 21 HB3 -0.04 0.07 0.03 -0.04 2.79 2.80 1awwA36 ASN 21 HD21 -0.03 0.01 0.02 -0.04 7.03 6.98 1awwA36 ASN 21 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.65 1awwA36 ALA 22 H -0.06 -0.21 0.21 -0.55 8.40 7.79 1awwA36 ALA 22 HA -0.03 0.18 0.46 -0.75 4.34 4.19 1awwA36 ALA 22 HB3 -0.02 0.05 -0.05 -0.04 1.41 1.35 1awwA36 ASN 23 H -0.07 -0.03 0.20 -0.55 8.53 8.08 1awwA36 ASN 23 HA 0.03 0.15 0.41 -0.75 4.76 4.59 1awwA36 ASN 23 HB2 -0.18 -0.15 0.25 -0.04 2.88 2.76 1awwA36 ASN 23 HB3 -0.40 0.05 -0.00 -0.04 2.79 2.40 1awwA36 ASN 23 HD21 -0.05 -0.11 0.03 -0.04 7.03 6.86 1awwA36 ASN 23 HD22 -0.03 0.06 -0.00 -0.04 7.74 7.72 1awwA36 ASP 24 H -0.10 -0.12 0.07 -0.55 8.40 7.70 1awwA36 ASP 24 HA 0.13 -0.02 0.47 -0.75 4.63 4.45 1awwA36 ASP 24 HB2 -0.14 -0.41 0.17 -0.04 2.71 2.29 1awwA36 ASP 24 HB3 -0.38 0.34 -0.01 -0.04 2.70 2.61 1awwA36 LEU 25 H 0.06 0.30 0.34 -0.55 8.37 8.54 1awwA36 LEU 25 HA -0.04 0.16 0.57 -0.75 4.35 4.28 1awwA36 LEU 25 HB2 0.05 -0.17 -0.13 -0.04 1.64 1.35 1awwA36 LEU 25 HB3 -0.04 0.17 -0.09 -0.04 1.64 1.64 1awwA36 LEU 25 HG -0.11 -0.03 -0.24 -0.04 1.64 1.22 1awwA36 LEU 25 HD13 0.02 0.05 -0.11 -0.04 0.93 0.85 1awwA36 LEU 25 HD23 -0.20 0.04 -0.43 -0.04 0.89 0.26 1awwA36 GLN 26 H -0.08 0.11 0.05 -0.55 8.47 8.00 1awwA36 GLN 26 HA -0.16 0.09 0.53 -0.75 4.36 4.07 1awwA36 GLN 26 HB2 -0.06 0.01 0.13 -0.04 2.15 2.19 1awwA36 GLN 26 HB3 -0.02 -0.07 0.22 -0.04 2.02 2.11 1awwA36 GLN 26 HG2 -0.01 0.13 -0.10 -0.04 2.40 2.39 1awwA36 GLN 26 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.33 1awwA36 GLN 26 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1awwA36 GLN 26 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 1awwA36 LEU 27 H -0.16 0.59 0.10 -0.55 8.37 8.35 1awwA36 LEU 27 HA -0.00 0.07 0.42 -0.75 4.35 4.08 1awwA36 LEU 27 HB2 0.12 0.10 0.10 -0.04 1.64 1.92 1awwA36 LEU 27 HB3 0.21 0.00 0.14 -0.04 1.64 1.95 1awwA36 LEU 27 HG -1.28 -0.05 -0.23 -0.04 1.64 0.04 1awwA36 LEU 27 HD13 -0.09 0.03 -0.16 -0.04 0.93 0.67 1awwA36 LEU 27 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1awwA36 ARG 28 H 0.37 0.27 0.08 -0.55 8.46 8.64 1awwA36 ARG 28 HA 0.12 -0.05 0.34 -0.75 4.34 4.00 1awwA36 ARG 28 HB2 0.15 0.08 -0.64 -0.04 1.90 1.45 1awwA36 ARG 28 HB3 0.11 -0.02 -0.09 -0.04 1.80 1.75 1awwA36 ARG 28 HG2 0.07 -0.11 0.10 -0.04 1.67 1.69 1awwA36 ARG 28 HG3 0.07 0.04 0.14 -0.04 1.67 1.87 1awwA36 ARG 28 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.19 1awwA36 ARG 28 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 1awwA36 LYS 29 H 0.08 0.18 0.02 -0.55 8.42 8.14 1awwA36 LYS 29 HA 0.02 0.25 0.56 -0.75 4.32 4.39 1awwA36 LYS 29 HB2 -0.01 0.16 -0.09 -0.04 1.87 1.90 1awwA36 LYS 29 HB3 0.09 -0.12 -0.23 -0.04 1.79 1.48 1awwA36 LYS 29 HG2 0.04 -0.07 0.18 -0.04 1.46 1.57 1awwA36 LYS 29 HG3 0.03 0.06 -0.06 -0.04 1.46 1.44 1awwA36 LYS 29 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 1awwA36 LYS 29 HD3 0.10 0.02 -0.01 -0.04 1.68 1.74 1awwA36 LYS 29 HE2 0.09 -0.09 -0.03 -0.04 2.99 2.92 1awwA36 LYS 29 HE3 0.06 0.01 0.03 -0.04 2.99 3.05 1awwA36 GLY 30 H -0.04 0.57 0.08 -0.55 8.43 8.50 1awwA36 GLY 30 HA2 -0.05 0.04 0.38 -0.51 4.01 3.87 1awwA36 GLY 30 HA3 -0.02 0.11 0.62 -0.51 4.01 4.21 1awwA36 ASP 31 H -0.02 -0.02 -0.80 -0.55 8.40 7.02 1awwA36 ASP 31 HA -0.08 0.11 0.46 -0.75 4.63 4.36 1awwA36 ASP 31 HB2 0.02 -0.03 -0.11 -0.04 2.71 2.55 1awwA36 ASP 31 HB3 -0.05 -0.00 -0.20 -0.04 2.70 2.41 1awwA36 GLU 32 H -0.23 0.15 0.19 -0.55 8.60 8.15 1awwA36 GLU 32 HA -0.62 0.12 0.96 -0.75 4.29 4.00 1awwA36 GLU 32 HB2 -0.17 -0.06 0.05 -0.04 2.09 1.86 1awwA36 GLU 32 HB3 -0.21 0.09 0.06 -0.04 1.99 1.89 1awwA36 GLU 32 HG2 -0.12 0.24 -0.03 -0.04 2.34 2.39 1awwA36 GLU 32 HG3 -0.17 0.03 -0.59 -0.04 2.34 1.58 1awwA36 TYR 33 H -0.23 0.65 0.30 -0.55 8.29 8.46 1awwA36 TYR 33 HA 0.18 0.16 0.91 -0.75 4.56 5.05 1awwA36 TYR 33 HB2 0.13 -0.06 -0.13 -0.04 3.06 2.96 1awwA36 TYR 33 HB3 0.16 0.21 -0.05 -0.04 2.98 3.26 1awwA36 TYR 33 HD2 0.14 -0.01 -0.22 -0.04 7.15 7.02 1awwA36 TYR 33 HE2 0.10 0.05 -0.21 -0.04 6.85 6.75 1awwA36 PHE 34 H 0.42 0.79 0.34 -0.55 8.34 9.34 1awwA36 PHE 34 HA 0.03 0.13 0.98 -0.75 4.62 5.00 1awwA36 PHE 34 HB2 0.07 0.04 0.13 -0.04 3.15 3.35 1awwA36 PHE 34 HB3 0.03 0.07 -0.01 -0.04 3.06 3.11 1awwA36 PHE 34 HD2 0.03 0.01 -0.20 -0.04 7.28 7.07 1awwA36 PHE 34 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.23 1awwA36 PHE 34 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.18 1awwA36 ILE 35 H -0.04 0.53 0.33 -0.55 8.25 8.52 1awwA36 ILE 35 HA 0.03 -0.02 0.63 -0.75 4.18 4.06 1awwA36 ILE 35 HB -0.17 0.18 0.14 -0.04 1.89 2.00 1awwA36 ILE 35 HG12 -0.19 -0.10 -0.17 -0.04 1.49 0.98 1awwA36 ILE 35 HG13 -0.58 0.02 -0.16 -0.04 1.21 0.45 1awwA36 ILE 35 HG23 -0.25 -0.02 -0.08 -0.04 0.93 0.54 1awwA36 ILE 35 HD13 -0.27 -0.01 -0.09 -0.04 0.88 0.47 1awwA36 LEU 36 H 0.01 0.04 0.18 -0.55 8.37 8.06 1awwA36 LEU 36 HA 0.03 0.20 0.92 -0.75 4.35 4.74 1awwA36 LEU 36 HB2 0.04 0.24 0.30 -0.04 1.64 2.18 1awwA36 LEU 36 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 1awwA36 LEU 36 HG 0.05 -0.05 -0.00 -0.04 1.64 1.60 1awwA36 LEU 36 HD13 0.04 0.04 0.03 -0.04 0.93 1.00 1awwA36 LEU 36 HD23 0.09 0.02 -0.22 -0.04 0.89 0.74 1awwA36 GLU 37 H 0.01 0.05 0.24 -0.55 8.60 8.36 1awwA36 GLU 37 HA -0.01 0.16 0.58 -0.75 4.29 4.26 1awwA36 GLU 37 HB2 0.02 0.01 -0.11 -0.04 2.09 1.97 1awwA36 GLU 37 HB3 0.03 -0.12 0.15 -0.04 1.99 2.01 1awwA36 GLU 37 HG2 0.01 -0.08 0.12 -0.04 2.34 2.35 1awwA36 GLU 37 HG3 0.01 0.28 0.04 -0.04 2.34 2.63 1awwA36 GLU 38 H 0.04 0.11 0.11 -0.55 8.60 8.32 1awwA36 GLU 38 HA 0.12 -0.14 0.45 -0.75 4.29 3.97 1awwA36 GLU 38 HB2 0.30 0.29 0.08 -0.04 2.09 2.72 1awwA36 GLU 38 HB3 0.12 -0.00 0.07 -0.04 1.99 2.14 1awwA36 GLU 38 HG2 0.13 0.07 -0.40 -0.04 2.34 2.11 1awwA36 GLU 38 HG3 0.03 0.05 -0.27 -0.04 2.34 2.11 1awwA36 SER 39 H 0.16 -0.15 0.14 -0.55 8.46 8.07 1awwA36 SER 39 HA 0.27 0.24 0.52 -0.75 4.49 4.77 1awwA36 SER 39 HB2 -0.29 0.22 -0.20 -0.04 3.95 3.64 1awwA36 SER 39 HB3 -0.04 -0.14 -0.15 -0.04 3.93 3.57 1awwA36 ASN 40 H 0.10 -0.02 0.17 -0.55 8.53 8.23 1awwA36 ASN 40 HA 0.09 0.10 0.38 -0.75 4.76 4.57 1awwA36 ASN 40 HB2 0.06 0.05 0.09 -0.04 2.88 3.03 1awwA36 ASN 40 HB3 0.05 0.01 0.14 -0.04 2.79 2.95 1awwA36 ASN 40 HD21 0.06 0.05 -0.10 -0.04 7.03 7.00 1awwA36 ASN 40 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.73 1awwA36 LEU 41 H 0.19 -0.20 -0.46 -0.55 8.37 7.35 1awwA36 LEU 41 HA 0.10 0.19 0.75 -0.75 4.35 4.64 1awwA36 LEU 41 HB2 0.15 -0.01 0.06 -0.04 1.64 1.81 1awwA36 LEU 41 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 1awwA36 LEU 41 HG 0.24 0.07 -0.23 -0.04 1.64 1.67 1awwA36 LEU 41 HD13 0.18 -0.03 -0.01 -0.04 0.93 1.02 1awwA36 LEU 41 HD23 0.14 -0.10 0.05 -0.04 0.89 0.93 1awwA36 PRO 42 HA -0.27 0.12 0.39 -0.51 4.44 4.17 1awwA36 PRO 42 HB2 -0.60 -0.04 0.08 -0.04 2.28 1.68 1awwA36 PRO 42 HB3 -0.28 0.03 0.13 -0.04 2.02 1.86 1awwA36 PRO 42 HG2 0.22 0.01 0.13 -0.04 2.03 2.35 1awwA36 PRO 42 HG3 0.01 0.08 0.11 -0.04 2.03 2.20 1awwA36 PRO 42 HD2 0.14 0.08 0.21 -0.04 3.68 4.07 1awwA36 PRO 42 HD3 0.06 0.21 0.22 -0.04 3.65 4.09 1awwA36 TRP 43 H 0.21 0.07 -0.04 -0.55 7.97 7.67 1awwA36 TRP 43 HA -0.37 0.07 0.44 -0.75 4.62 4.01 1awwA36 TRP 43 HB2 0.03 -0.01 0.08 -0.04 3.23 3.28 1awwA36 TRP 43 HB3 0.12 0.04 -0.04 -0.04 3.23 3.30 1awwA36 TRP 43 HD1 -0.02 -0.00 0.08 -0.04 7.22 7.23 1awwA36 TRP 43 HE1 -0.03 0.03 0.02 -0.04 10.20 10.18 1awwA36 TRP 43 HE3 0.13 -0.00 -0.16 -0.04 7.59 7.52 1awwA36 TRP 43 HZ2 -0.03 0.03 -0.00 -0.04 7.44 7.39 1awwA36 TRP 43 HZ3 -0.21 0.07 -0.03 -0.04 7.13 6.91 1awwA36 TRP 43 HH2 -0.10 0.04 -0.01 -0.04 7.19 7.09 1awwA36 TRP 44 H -0.15 0.28 0.19 -0.55 7.97 7.74 1awwA36 TRP 44 HA -0.04 0.14 0.71 -0.75 4.62 4.68 1awwA36 TRP 44 HB2 0.00 -0.09 0.07 -0.04 3.23 3.18 1awwA36 TRP 44 HB3 -0.01 -0.00 0.22 -0.04 3.23 3.39 1awwA36 TRP 44 HD1 0.01 -0.21 -0.82 -0.04 7.22 6.16 1awwA36 TRP 44 HE1 -0.01 0.14 0.03 -0.04 10.20 10.32 1awwA36 TRP 44 HE3 0.04 -0.12 -0.07 -0.04 7.59 7.39 1awwA36 TRP 44 HZ2 -0.04 -0.03 0.00 -0.04 7.44 7.34 1awwA36 TRP 44 HZ3 0.04 -0.03 -0.13 -0.04 7.13 6.97 1awwA36 TRP 44 HH2 -0.02 0.03 -0.10 -0.04 7.19 7.06 1awwA36 ARG 45 H 0.19 0.27 0.05 -0.55 8.46 8.41 1awwA36 ARG 45 HA -0.08 0.50 0.98 -0.75 4.34 4.99 1awwA36 ARG 45 HB2 -0.08 -0.05 -0.14 -0.04 1.90 1.59 1awwA36 ARG 45 HB3 0.02 -0.11 0.22 -0.04 1.80 1.89 1awwA36 ARG 45 HG2 0.03 0.09 0.03 -0.04 1.67 1.78 1awwA36 ARG 45 HG3 -0.04 -0.02 -0.04 -0.04 1.67 1.53 1awwA36 ARG 45 HD2 0.03 -0.05 0.00 -0.04 3.22 3.15 1awwA36 ARG 45 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1awwA36 ALA 46 H 0.16 0.13 -0.06 -0.55 8.40 8.09 1awwA36 ALA 46 HA 0.12 0.14 0.98 -0.75 4.34 4.83 1awwA36 ALA 46 HB3 0.23 -0.04 -0.20 -0.04 1.41 1.36 1awwA36 ARG 47 H 0.19 0.65 0.39 -0.55 8.46 9.14 1awwA36 ARG 47 HA 0.09 0.28 1.03 -0.75 4.34 4.99 1awwA36 ARG 47 HB2 0.11 0.01 0.07 -0.04 1.90 2.05 1awwA36 ARG 47 HB3 0.06 -0.11 -0.04 -0.04 1.80 1.68 1awwA36 ARG 47 HG2 0.05 -0.09 -0.75 -0.04 1.67 0.84 1awwA36 ARG 47 HG3 0.08 -0.06 -0.35 -0.04 1.67 1.30 1awwA36 ARG 47 HD2 0.06 0.05 -0.09 -0.04 3.22 3.19 1awwA36 ARG 47 HD3 0.01 -0.01 -0.16 -0.04 3.22 3.02 1awwA36 ASP 48 H 0.10 0.27 0.25 -0.55 8.40 8.47 1awwA36 ASP 48 HA 0.44 0.23 0.74 -0.75 4.63 5.28 1awwA36 ASP 48 HB2 0.22 0.00 0.19 -0.04 2.71 3.08 1awwA36 ASP 48 HB3 0.09 0.10 0.01 -0.04 2.70 2.85 1awwA36 LYS 49 H 0.17 0.21 0.14 -0.55 8.42 8.38 1awwA36 LYS 49 HA 0.06 0.19 0.62 -0.75 4.32 4.45 1awwA36 LYS 49 HB2 0.09 -0.01 0.14 -0.04 1.87 2.05 1awwA36 LYS 49 HB3 0.05 0.03 0.20 -0.04 1.79 2.03 1awwA36 LYS 49 HG2 0.15 0.05 -0.06 -0.04 1.46 1.56 1awwA36 LYS 49 HG3 0.11 0.06 0.05 -0.04 1.46 1.65 1awwA36 LYS 49 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 1awwA36 LYS 49 HD3 0.05 -0.01 0.05 -0.04 1.68 1.74 1awwA36 LYS 49 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.01 1awwA36 LYS 49 HE3 0.18 0.03 -0.04 -0.04 2.99 3.12 1awwA36 ASN 50 H 0.06 -0.08 -0.48 -0.55 8.53 7.48 1awwA36 ASN 50 HA 0.02 0.25 0.85 -0.75 4.76 5.12 1awwA36 ASN 50 HB2 0.03 -0.10 0.05 -0.04 2.88 2.83 1awwA36 ASN 50 HB3 0.02 0.06 -0.01 -0.04 2.79 2.82 1awwA36 ASN 50 HD21 0.03 0.00 -0.00 -0.04 7.03 7.02 1awwA36 ASN 50 HD22 0.04 0.04 -0.03 -0.04 7.74 7.74 1awwA36 GLY 51 H 0.02 -0.09 0.01 -0.55 8.43 7.82 1awwA36 GLY 51 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 1awwA36 GLY 51 HA3 -0.01 0.24 0.86 -0.51 4.01 4.59 1awwA36 GLN 52 H 0.03 -0.12 0.15 -0.55 8.47 7.98 1awwA36 GLN 52 HA 0.02 0.21 0.90 -0.75 4.36 4.73 1awwA36 GLN 52 HB2 0.02 -0.15 0.01 -0.04 2.15 1.99 1awwA36 GLN 52 HB3 0.02 0.15 -0.03 -0.04 2.02 2.11 1awwA36 GLN 52 HG2 0.01 0.07 0.03 -0.04 2.40 2.47 1awwA36 GLN 52 HG3 0.01 0.00 -0.37 -0.04 2.39 1.99 1awwA36 GLN 52 HE21 0.00 0.00 -0.09 -0.04 6.97 6.84 1awwA36 GLN 52 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1awwA36 GLU 53 H 0.03 0.15 0.14 -0.55 8.60 8.38 1awwA36 GLU 53 HA 0.07 0.16 0.59 -0.75 4.29 4.35 1awwA36 GLU 53 HB2 0.06 0.08 -0.10 -0.04 2.09 2.09 1awwA36 GLU 53 HB3 0.05 -0.02 -0.07 -0.04 1.99 1.91 1awwA36 GLU 53 HG2 0.04 -0.00 0.02 -0.04 2.34 2.35 1awwA36 GLU 53 HG3 0.05 -0.04 0.10 -0.04 2.34 2.42 1awwA36 GLY 54 H 0.09 0.50 0.13 -0.55 8.43 8.61 1awwA36 GLY 54 HA2 0.18 0.15 0.49 -0.51 4.01 4.32 1awwA36 GLY 54 HA3 0.10 -0.02 0.25 -0.51 4.01 3.83 1awwA36 TYR 55 H 0.33 0.05 0.27 -0.55 8.29 8.39 1awwA36 TYR 55 HA 0.21 0.46 0.93 -0.75 4.56 5.40 1awwA36 TYR 55 HB2 0.19 -0.14 0.07 -0.04 3.06 3.13 1awwA36 TYR 55 HB3 0.42 -0.02 -0.04 -0.04 2.98 3.31 1awwA36 TYR 55 HD2 0.10 -0.04 -0.24 -0.04 7.15 6.93 1awwA36 TYR 55 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 1awwA36 ILE 56 H 0.20 0.26 0.09 -0.55 8.25 8.25 1awwA36 ILE 56 HA 0.18 0.24 0.78 -0.75 4.18 4.63 1awwA36 ILE 56 HB 0.34 -0.13 0.01 -0.04 1.89 2.07 1awwA36 ILE 56 HG12 0.08 -0.01 -0.25 -0.04 1.49 1.27 1awwA36 ILE 56 HG13 -0.06 0.13 -0.22 -0.04 1.21 1.02 1awwA36 ILE 56 HG23 0.26 0.03 -0.22 -0.04 0.93 0.96 1awwA36 ILE 56 HD13 0.12 -0.01 -0.47 -0.04 0.88 0.47 1awwA36 PRO 57 HA -1.43 -0.02 0.32 -0.51 4.44 2.79 1awwA36 PRO 57 HB2 -0.50 -0.16 0.02 -0.04 2.28 1.60 1awwA36 PRO 57 HB3 -2.07 0.03 0.07 -0.04 2.02 0.01 1awwA36 PRO 57 HG2 -0.49 0.08 0.06 -0.04 2.03 1.64 1awwA36 PRO 57 HG3 -0.62 0.06 0.04 -0.04 2.03 1.46 1awwA36 PRO 57 HD2 -0.06 0.19 0.14 -0.04 3.68 3.91 1awwA36 PRO 57 HD3 0.24 0.13 -0.08 -0.04 3.65 3.90 1awwA36 SER 58 H -1.09 0.18 0.04 -0.55 8.46 7.05 1awwA36 SER 58 HA -1.19 0.11 0.35 -0.75 4.49 3.01 1awwA36 SER 58 HB2 -0.59 -0.23 0.24 -0.04 3.95 3.33 1awwA36 SER 58 HB3 -0.29 0.00 0.01 -0.04 3.93 3.62 1awwA36 ASN 59 H -0.49 -0.01 -0.16 -0.55 8.53 7.32 1awwA36 ASN 59 HA -0.19 0.11 0.40 -0.75 4.76 4.32 1awwA36 ASN 59 HB2 -0.28 0.04 0.03 -0.04 2.88 2.63 1awwA36 ASN 59 HB3 -0.30 -0.03 0.09 -0.04 2.79 2.51 1awwA36 ASN 59 HD21 -0.66 0.03 -0.15 -0.04 7.03 6.21 1awwA36 ASN 59 HD22 -0.97 -0.00 -0.08 -0.04 7.74 6.65 1awwA36 TYR 60 H -0.27 0.00 -0.44 -0.55 8.29 7.03 1awwA36 TYR 60 HA 0.01 0.01 0.43 -0.75 4.56 4.25 1awwA36 TYR 60 HB2 -0.34 0.01 0.08 -0.04 3.06 2.76 1awwA36 TYR 60 HB3 -0.07 -0.00 0.09 -0.04 2.98 2.95 1awwA36 TYR 60 HD2 -0.14 -0.09 0.02 -0.04 7.15 6.90 1awwA36 TYR 60 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 1awwA36 VAL 61 H -0.07 0.48 -0.66 -0.55 8.24 7.45 1awwA36 VAL 61 HA 0.12 0.00 0.71 -0.75 4.13 4.20 1awwA36 VAL 61 HB 0.34 0.03 0.10 -0.04 2.12 2.55 1awwA36 VAL 61 HG13 0.29 -0.02 -0.24 -0.04 0.97 0.96 1awwA36 VAL 61 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1awwA36 THR 62 H 0.13 0.28 0.06 -0.55 8.28 8.20 1awwA36 THR 62 HA 0.12 0.19 0.63 -0.75 4.39 4.57 1awwA36 THR 62 HB 0.01 0.14 -0.26 -0.04 4.32 4.18 1awwA36 THR 62 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1awwA36 GLU 63 H 0.01 0.18 0.17 -0.55 8.60 8.41 1awwA36 GLU 63 HA -0.04 0.19 0.72 -0.75 4.29 4.41 1awwA36 GLU 63 HB2 -0.02 0.00 0.19 -0.04 2.09 2.22 1awwA36 GLU 63 HB3 -0.04 0.18 0.13 -0.04 1.99 2.22 1awwA36 GLU 63 HG2 -0.06 -0.12 0.07 -0.04 2.34 2.19 1awwA36 GLU 63 HG3 -0.06 0.07 0.12 -0.04 2.34 2.43 1awwA36 ALA 64 H -0.10 0.35 -0.07 -0.55 8.40 8.03 1awwA36 ALA 64 HA -0.12 0.07 -0.18 -0.75 4.34 3.36 1awwA36 ALA 64 HB3 -0.19 0.01 -0.12 -0.04 1.41 1.08 1awwA36 GLU 65 H -0.07 -0.05 -0.54 -0.55 8.60 7.39 1awwA36 GLU 65 HA -0.05 0.08 0.62 -0.75 4.29 4.18 1awwA36 GLU 65 HB2 -0.05 -0.01 -0.00 -0.04 2.09 1.99 1awwA36 GLU 65 HB3 -0.04 0.01 -0.05 -0.04 1.99 1.87 1awwA36 GLU 65 HG2 -0.05 0.04 -0.07 -0.04 2.34 2.22 1awwA36 GLU 65 HG3 -0.07 -0.10 -0.17 -0.04 2.34 1.95 1awwA36 ASP 66 H -0.04 0.01 0.10 -0.55 8.40 7.93 1awwA36 ASP 66 HA -0.03 0.14 0.65 -0.75 4.63 4.64 1awwA36 ASP 66 HB2 -0.04 0.12 -0.42 -0.04 2.71 2.33 1awwA36 ASP 66 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 1awwA36 SER 67 H -0.03 0.09 0.10 -0.55 8.46 8.07 1awwA36 SER 67 HA -0.02 0.05 0.22 -0.75 4.49 3.98 1awwA36 SER 67 HB2 -0.02 -0.09 -0.25 -0.04 3.95 3.55 1awwA36 SER 67 HB3 -0.02 0.20 0.03 -0.04 3.93 4.11