============================================================================= 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 63.992 -9.494 -0.753 -99.200 -91.000 TYR 17 0.840 53.968 -7.695 4.213 -99.200 -91.000 TYR 33 0.840 53.720 -2.186 -3.426 -99.200 -91.000 PHE 34 1.000 49.864 5.638 -6.601 -99.200 -91.000 TRP 43 1.040 55.982 -2.940 10.328 -99.200 -91.000 TRP6 43 1.020 55.896 -4.888 8.936 -99.200 -91.000 TRP 44 1.040 55.935 3.345 5.815 -99.200 -91.000 TRP6 44 1.020 57.173 3.417 3.770 -99.200 -91.000 TYR 55 0.840 48.743 -2.261 8.706 -99.200 -91.000 TYR 60 0.840 59.676 -7.195 3.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA39 GLY 1 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 1awwA39 GLY 1 HA3 -0.01 -0.07 0.13 -0.51 4.01 3.55 1awwA39 SER 2 H -0.01 0.04 -0.05 -0.55 8.46 7.90 1awwA39 SER 2 HA -0.00 0.19 0.81 -0.75 4.49 4.74 1awwA39 SER 2 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 1awwA39 SER 2 HB3 -0.01 0.06 -0.15 -0.04 3.93 3.80 1awwA39 MET 3 H -0.01 0.08 0.12 -0.55 8.47 8.11 1awwA39 MET 3 HA -0.01 0.23 0.91 -0.75 4.52 4.90 1awwA39 MET 3 HB2 -0.01 -0.04 0.18 -0.04 2.15 2.24 1awwA39 MET 3 HB3 -0.01 0.01 0.05 -0.04 2.03 2.04 1awwA39 MET 3 HG2 -0.00 -0.02 -0.02 -0.04 2.63 2.55 1awwA39 MET 3 HG3 -0.00 0.12 -0.03 -0.04 2.56 2.61 1awwA39 MET 3 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1awwA39 SER 4 H -0.01 0.17 0.20 -0.55 8.46 8.28 1awwA39 SER 4 HA -0.01 0.18 0.68 -0.75 4.49 4.59 1awwA39 SER 4 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.94 1awwA39 SER 4 HB3 -0.01 0.09 -0.19 -0.04 3.93 3.78 1awwA39 THR 5 H -0.01 0.11 0.09 -0.55 8.28 7.92 1awwA39 THR 5 HA -0.01 -0.03 0.35 -0.75 4.39 3.94 1awwA39 THR 5 HB -0.01 0.20 0.10 -0.04 4.32 4.57 1awwA39 THR 5 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1awwA39 SER 6 H -0.02 0.03 0.01 -0.55 8.46 7.93 1awwA39 SER 6 HA -0.01 0.20 0.68 -0.75 4.49 4.60 1awwA39 SER 6 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.92 1awwA39 SER 6 HB3 -0.02 -0.11 0.18 -0.04 3.93 3.94 1awwA39 GLU 7 H -0.02 0.09 0.05 -0.55 8.60 8.18 1awwA39 GLU 7 HA -0.03 0.23 0.88 -0.75 4.29 4.61 1awwA39 GLU 7 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.14 1awwA39 GLU 7 HB3 -0.06 0.01 0.11 -0.04 1.99 2.02 1awwA39 GLU 7 HG2 -0.03 0.13 -0.04 -0.04 2.34 2.35 1awwA39 GLU 7 HG3 -0.03 -0.04 -0.17 -0.04 2.34 2.06 1awwA39 LEU 8 H -0.01 0.24 -0.04 -0.55 8.37 8.01 1awwA39 LEU 8 HA -0.00 0.32 0.98 -0.75 4.35 4.90 1awwA39 LEU 8 HB2 -0.01 -0.14 -0.09 -0.04 1.64 1.36 1awwA39 LEU 8 HB3 0.02 0.00 -0.00 -0.04 1.64 1.61 1awwA39 LEU 8 HG 0.06 0.07 0.14 -0.04 1.64 1.87 1awwA39 LEU 8 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1awwA39 LEU 8 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 1awwA39 LYS 9 H 0.06 0.49 0.31 -0.55 8.42 8.73 1awwA39 LYS 9 HA 0.05 0.08 0.53 -0.75 4.32 4.22 1awwA39 LYS 9 HB2 -0.04 0.05 -0.57 -0.04 1.87 1.28 1awwA39 LYS 9 HB3 -0.05 0.01 -0.05 -0.04 1.79 1.67 1awwA39 LYS 9 HG2 -0.02 0.02 0.19 -0.04 1.46 1.61 1awwA39 LYS 9 HG3 -0.00 0.01 0.23 -0.04 1.46 1.66 1awwA39 LYS 9 HD2 -0.02 0.04 0.04 -0.04 1.69 1.71 1awwA39 LYS 9 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1awwA39 LYS 9 HE2 -0.02 -0.04 0.07 -0.04 2.99 2.96 1awwA39 LYS 9 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 1awwA39 LYS 10 H 0.00 0.21 0.26 -0.55 8.42 8.34 1awwA39 LYS 10 HA 0.02 -0.03 0.90 -0.75 4.32 4.45 1awwA39 LYS 10 HB2 -0.30 0.20 0.30 -0.04 1.87 2.03 1awwA39 LYS 10 HB3 -0.29 0.00 0.01 -0.04 1.79 1.47 1awwA39 LYS 10 HG2 -0.06 -0.09 0.01 -0.04 1.46 1.28 1awwA39 LYS 10 HG3 -0.14 0.03 -0.03 -0.04 1.46 1.28 1awwA39 LYS 10 HD2 0.06 0.06 -0.19 -0.04 1.69 1.58 1awwA39 LYS 10 HD3 0.01 -0.08 0.06 -0.04 1.68 1.63 1awwA39 LYS 10 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1awwA39 LYS 10 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1awwA39 VAL 11 H -0.04 0.41 0.26 -0.55 8.24 8.33 1awwA39 VAL 11 HA 0.02 -0.08 0.67 -0.75 4.13 3.98 1awwA39 VAL 11 HB 0.20 0.11 0.02 -0.04 2.12 2.41 1awwA39 VAL 11 HG13 0.26 -0.04 -0.16 -0.04 0.97 0.99 1awwA39 VAL 11 HG23 0.37 -0.06 -0.26 -0.04 0.95 0.96 1awwA39 VAL 12 H -0.01 0.11 -0.62 -0.55 8.24 7.17 1awwA39 VAL 12 HA -0.22 0.14 0.69 -0.75 4.13 3.98 1awwA39 VAL 12 HB -0.06 0.01 -0.18 -0.04 2.12 1.85 1awwA39 VAL 12 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 1awwA39 VAL 12 HG23 -0.10 -0.02 -0.12 -0.04 0.95 0.67 1awwA39 ALA 13 H -0.15 0.34 0.13 -0.55 8.40 8.17 1awwA39 ALA 13 HA 0.13 0.11 0.84 -0.75 4.34 4.66 1awwA39 ALA 13 HB3 0.07 -0.07 -0.12 -0.04 1.41 1.25 1awwA39 LEU 14 H 0.03 0.30 0.18 -0.55 8.37 8.33 1awwA39 LEU 14 HA -0.27 0.05 0.77 -0.75 4.35 4.15 1awwA39 LEU 14 HB2 -0.21 0.03 0.39 -0.04 1.64 1.81 1awwA39 LEU 14 HB3 -0.74 -0.09 0.11 -0.04 1.64 0.88 1awwA39 LEU 14 HG -0.13 0.01 -0.06 -0.04 1.64 1.41 1awwA39 LEU 14 HD13 -0.17 0.02 -0.01 -0.04 0.93 0.73 1awwA39 LEU 14 HD23 -0.23 -0.03 -0.03 -0.04 0.89 0.56 1awwA39 TYR 15 H 0.06 0.09 0.17 -0.55 8.29 8.06 1awwA39 TYR 15 HA 0.07 0.14 0.75 -0.75 4.56 4.77 1awwA39 TYR 15 HB2 0.19 0.02 0.05 -0.04 3.06 3.28 1awwA39 TYR 15 HB3 0.13 -0.03 0.11 -0.04 2.98 3.15 1awwA39 TYR 15 HD2 -0.20 0.00 0.01 -0.04 7.15 6.92 1awwA39 TYR 15 HE2 -0.10 0.01 -0.03 -0.04 6.85 6.69 1awwA39 ASP 16 H 0.28 0.08 0.05 -0.55 8.40 8.27 1awwA39 ASP 16 HA 0.19 0.02 0.21 -0.75 4.63 4.29 1awwA39 ASP 16 HB2 0.15 -0.01 0.09 -0.04 2.71 2.91 1awwA39 ASP 16 HB3 0.11 -0.00 -0.02 -0.04 2.70 2.75 1awwA39 TYR 17 H 0.15 0.21 -0.22 -0.55 8.29 7.89 1awwA39 TYR 17 HA -0.02 0.09 0.47 -0.75 4.56 4.35 1awwA39 TYR 17 HB2 -0.24 0.14 -0.23 -0.04 3.06 2.69 1awwA39 TYR 17 HB3 -0.08 -0.07 -0.05 -0.04 2.98 2.74 1awwA39 TYR 17 HD2 -0.13 0.00 0.10 -0.04 7.15 7.08 1awwA39 TYR 17 HE2 0.08 0.05 0.08 -0.04 6.85 7.02 1awwA39 MET 18 H -0.06 0.04 0.01 -0.55 8.47 7.92 1awwA39 MET 18 HA -0.11 0.03 0.40 -0.75 4.52 4.08 1awwA39 MET 18 HB2 -0.07 0.09 0.07 -0.04 2.15 2.20 1awwA39 MET 18 HB3 -0.03 -0.06 0.10 -0.04 2.03 2.00 1awwA39 MET 18 HG2 -0.05 -0.11 0.02 -0.04 2.63 2.45 1awwA39 MET 18 HG3 -0.12 0.08 -0.21 -0.04 2.56 2.26 1awwA39 MET 18 HE3 -0.06 0.07 -0.05 -0.04 2.10 2.02 1awwA39 PRO 19 HA -0.25 -0.04 0.25 -0.51 4.44 3.90 1awwA39 PRO 19 HB2 -0.07 0.03 -0.26 -0.04 2.28 1.93 1awwA39 PRO 19 HB3 -0.07 0.30 -0.08 -0.04 2.02 2.13 1awwA39 PRO 19 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.94 1awwA39 PRO 19 HG3 -0.05 0.04 -0.10 -0.04 2.03 1.88 1awwA39 PRO 19 HD2 -0.07 0.09 0.12 -0.04 3.68 3.78 1awwA39 PRO 19 HD3 -0.08 0.07 0.08 -0.04 3.65 3.68 1awwA39 MET 20 H -0.15 -0.14 0.13 -0.55 8.47 7.76 1awwA39 MET 20 HA -0.10 0.26 0.78 -0.75 4.52 4.71 1awwA39 MET 20 HB2 -0.13 -0.21 0.20 -0.04 2.15 1.97 1awwA39 MET 20 HB3 -0.09 0.05 0.04 -0.04 2.03 1.98 1awwA39 MET 20 HG2 -0.14 0.17 -0.22 -0.04 2.63 2.39 1awwA39 MET 20 HG3 -0.20 -0.04 -0.01 -0.04 2.56 2.28 1awwA39 MET 20 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1awwA39 ASN 21 H -0.10 -0.16 0.15 -0.55 8.53 7.88 1awwA39 ASN 21 HA -0.05 0.29 0.86 -0.75 4.76 5.10 1awwA39 ASN 21 HB2 -0.09 -0.16 0.22 -0.04 2.88 2.82 1awwA39 ASN 21 HB3 -0.05 0.09 0.07 -0.04 2.79 2.86 1awwA39 ASN 21 HD21 -0.10 -0.08 -0.01 -0.04 7.03 6.81 1awwA39 ASN 21 HD22 -0.07 0.06 -0.05 -0.04 7.74 7.64 1awwA39 ALA 22 H -0.06 -0.06 0.19 -0.55 8.40 7.92 1awwA39 ALA 22 HA -0.02 0.19 0.45 -0.75 4.34 4.21 1awwA39 ALA 22 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 1awwA39 ASN 23 H -0.04 -0.21 0.20 -0.55 8.53 7.93 1awwA39 ASN 23 HA 0.14 0.31 0.92 -0.75 4.76 5.38 1awwA39 ASN 23 HB2 -0.16 -0.18 0.19 -0.04 2.88 2.68 1awwA39 ASN 23 HB3 -0.28 0.04 -0.03 -0.04 2.79 2.48 1awwA39 ASN 23 HD21 -0.14 -0.06 -0.01 -0.04 7.03 6.78 1awwA39 ASN 23 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 1awwA39 ASP 24 H -0.08 -0.14 0.23 -0.55 8.40 7.86 1awwA39 ASP 24 HA 0.27 -0.04 0.51 -0.75 4.63 4.61 1awwA39 ASP 24 HB2 -0.16 -0.39 0.24 -0.04 2.71 2.37 1awwA39 ASP 24 HB3 -0.34 0.35 -0.01 -0.04 2.70 2.66 1awwA39 LEU 25 H 0.25 0.31 0.33 -0.55 8.37 8.71 1awwA39 LEU 25 HA 0.03 0.17 0.50 -0.75 4.35 4.29 1awwA39 LEU 25 HB2 0.07 -0.15 -0.17 -0.04 1.64 1.34 1awwA39 LEU 25 HB3 0.03 0.14 -0.13 -0.04 1.64 1.64 1awwA39 LEU 25 HG -0.09 0.01 -0.34 -0.04 1.64 1.17 1awwA39 LEU 25 HD13 0.02 0.03 -0.19 -0.04 0.93 0.76 1awwA39 LEU 25 HD23 -0.20 0.06 -0.44 -0.04 0.89 0.27 1awwA39 GLN 26 H -0.01 0.12 0.00 -0.55 8.47 8.03 1awwA39 GLN 26 HA -0.05 0.09 0.48 -0.75 4.36 4.12 1awwA39 GLN 26 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.22 1awwA39 GLN 26 HB3 0.02 -0.05 0.20 -0.04 2.02 2.15 1awwA39 GLN 26 HG2 0.03 0.05 -0.01 -0.04 2.40 2.42 1awwA39 GLN 26 HG3 -0.02 -0.02 0.06 -0.04 2.39 2.37 1awwA39 GLN 26 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 1awwA39 GLN 26 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1awwA39 LEU 27 H 0.04 0.60 0.05 -0.55 8.37 8.51 1awwA39 LEU 27 HA -0.02 0.05 0.29 -0.75 4.35 3.92 1awwA39 LEU 27 HB2 0.25 0.14 0.08 -0.04 1.64 2.06 1awwA39 LEU 27 HB3 0.21 0.03 0.06 -0.04 1.64 1.90 1awwA39 LEU 27 HG -1.03 -0.03 -0.21 -0.04 1.64 0.32 1awwA39 LEU 27 HD13 -0.01 0.07 -0.08 -0.04 0.93 0.87 1awwA39 LEU 27 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 1awwA39 ARG 28 H 0.36 0.25 0.02 -0.55 8.46 8.54 1awwA39 ARG 28 HA 0.15 -0.04 0.31 -0.75 4.34 4.00 1awwA39 ARG 28 HB2 0.18 -0.00 -0.53 -0.04 1.90 1.51 1awwA39 ARG 28 HB3 0.10 -0.04 -0.03 -0.04 1.80 1.78 1awwA39 ARG 28 HG2 0.08 -0.08 0.10 -0.04 1.67 1.73 1awwA39 ARG 28 HG3 0.10 0.26 0.11 -0.04 1.67 2.10 1awwA39 ARG 28 HD2 0.06 0.01 -0.03 -0.04 3.22 3.22 1awwA39 ARG 28 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.16 1awwA39 LYS 29 H 0.07 0.16 0.01 -0.55 8.42 8.11 1awwA39 LYS 29 HA 0.00 0.36 0.59 -0.75 4.32 4.52 1awwA39 LYS 29 HB2 0.07 -0.13 -0.07 -0.04 1.87 1.70 1awwA39 LYS 29 HB3 0.04 -0.09 0.15 -0.04 1.79 1.84 1awwA39 LYS 29 HG2 -0.09 0.17 0.14 -0.04 1.46 1.64 1awwA39 LYS 29 HG3 -0.03 -0.09 0.10 -0.04 1.46 1.40 1awwA39 LYS 29 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 1awwA39 LYS 29 HD3 -0.02 0.00 -0.36 -0.04 1.68 1.26 1awwA39 LYS 29 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1awwA39 LYS 29 HE3 -0.06 0.05 0.00 -0.04 2.99 2.94 1awwA39 GLY 30 H -0.06 0.72 0.19 -0.55 8.43 8.73 1awwA39 GLY 30 HA2 -0.07 0.02 0.42 -0.51 4.01 3.87 1awwA39 GLY 30 HA3 -0.04 0.11 0.72 -0.51 4.01 4.29 1awwA39 ASP 31 H -0.04 -0.00 -0.73 -0.55 8.40 7.08 1awwA39 ASP 31 HA -0.12 0.10 0.48 -0.75 4.63 4.33 1awwA39 ASP 31 HB2 0.02 -0.10 -0.17 -0.04 2.71 2.41 1awwA39 ASP 31 HB3 -0.09 0.08 -0.08 -0.04 2.70 2.58 1awwA39 GLU 32 H -0.31 0.12 0.19 -0.55 8.60 8.05 1awwA39 GLU 32 HA -0.68 0.12 0.96 -0.75 4.29 3.93 1awwA39 GLU 32 HB2 -0.27 -0.07 0.06 -0.04 2.09 1.77 1awwA39 GLU 32 HB3 -0.26 0.08 0.09 -0.04 1.99 1.87 1awwA39 GLU 32 HG2 -0.15 0.35 0.05 -0.04 2.34 2.55 1awwA39 GLU 32 HG3 -0.21 -0.02 -0.44 -0.04 2.34 1.63 1awwA39 TYR 33 H -0.26 0.66 0.33 -0.55 8.29 8.46 1awwA39 TYR 33 HA -0.05 0.14 0.86 -0.75 4.56 4.76 1awwA39 TYR 33 HB2 0.07 -0.06 -0.15 -0.04 3.06 2.89 1awwA39 TYR 33 HB3 0.09 0.20 0.01 -0.04 2.98 3.24 1awwA39 TYR 33 HD2 0.05 -0.02 -0.20 -0.04 7.15 6.94 1awwA39 TYR 33 HE2 0.04 0.02 -0.24 -0.04 6.85 6.63 1awwA39 PHE 34 H 0.33 0.75 0.37 -0.55 8.34 9.23 1awwA39 PHE 34 HA 0.08 0.18 1.09 -0.75 4.62 5.21 1awwA39 PHE 34 HB2 0.09 0.05 0.20 -0.04 3.15 3.45 1awwA39 PHE 34 HB3 0.05 -0.00 0.04 -0.04 3.06 3.11 1awwA39 PHE 34 HD2 0.05 0.10 -0.04 -0.04 7.28 7.35 1awwA39 PHE 34 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 1awwA39 PHE 34 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1awwA39 ILE 35 H 0.18 0.80 0.37 -0.55 8.25 9.05 1awwA39 ILE 35 HA 0.14 0.02 0.76 -0.75 4.18 4.34 1awwA39 ILE 35 HB -0.03 -0.03 -0.12 -0.04 1.89 1.68 1awwA39 ILE 35 HG12 0.13 -0.13 -0.34 -0.04 1.49 1.12 1awwA39 ILE 35 HG13 0.02 0.10 -0.29 -0.04 1.21 1.00 1awwA39 ILE 35 HG23 -0.31 0.02 -0.26 -0.04 0.93 0.34 1awwA39 ILE 35 HD13 0.49 0.01 -0.25 -0.04 0.88 1.10 1awwA39 LEU 36 H 0.06 0.22 0.25 -0.55 8.37 8.35 1awwA39 LEU 36 HA 0.01 0.10 0.74 -0.75 4.35 4.45 1awwA39 LEU 36 HB2 0.02 0.24 0.29 -0.04 1.64 2.15 1awwA39 LEU 36 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.68 1awwA39 LEU 36 HG 0.02 -0.02 -0.06 -0.04 1.64 1.55 1awwA39 LEU 36 HD13 0.08 0.09 0.12 -0.04 0.93 1.18 1awwA39 LEU 36 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 1awwA39 GLU 37 H -0.03 0.11 0.15 -0.55 8.60 8.29 1awwA39 GLU 37 HA -0.13 0.17 0.44 -0.75 4.29 4.02 1awwA39 GLU 37 HB2 -0.03 0.09 -0.48 -0.04 2.09 1.63 1awwA39 GLU 37 HB3 -0.02 -0.11 -0.03 -0.04 1.99 1.78 1awwA39 GLU 37 HG2 -0.04 -0.12 0.12 -0.04 2.34 2.26 1awwA39 GLU 37 HG3 -0.06 0.12 0.22 -0.04 2.34 2.58 1awwA39 GLU 38 H -0.17 0.23 0.13 -0.55 8.60 8.24 1awwA39 GLU 38 HA -0.27 0.08 0.92 -0.75 4.29 4.26 1awwA39 GLU 38 HB2 -0.60 0.08 0.11 -0.04 2.09 1.65 1awwA39 GLU 38 HB3 -1.20 -0.04 -0.08 -0.04 1.99 0.64 1awwA39 GLU 38 HG2 -0.24 -0.10 0.04 -0.04 2.34 1.99 1awwA39 GLU 38 HG3 -0.09 0.26 -0.11 -0.04 2.34 2.36 1awwA39 SER 39 H 0.02 -0.06 -0.12 -0.55 8.46 7.74 1awwA39 SER 39 HA 0.06 0.00 0.31 -0.75 4.49 4.11 1awwA39 SER 39 HB2 0.25 0.48 -0.21 -0.04 3.95 4.43 1awwA39 SER 39 HB3 0.15 -0.16 0.14 -0.04 3.93 4.02 1awwA39 ASN 40 H 0.11 0.10 0.11 -0.55 8.53 8.30 1awwA39 ASN 40 HA 0.08 0.17 0.69 -0.75 4.76 4.94 1awwA39 ASN 40 HB2 0.08 -0.02 0.15 -0.04 2.88 3.05 1awwA39 ASN 40 HB3 0.07 0.01 0.22 -0.04 2.79 3.05 1awwA39 ASN 40 HD21 0.04 0.08 -0.02 -0.04 7.03 7.09 1awwA39 ASN 40 HD22 0.03 -0.01 -0.07 -0.04 7.74 7.65 1awwA39 LEU 41 H 0.21 0.57 -0.43 -0.55 8.37 8.17 1awwA39 LEU 41 HA 0.17 0.08 0.48 -0.75 4.35 4.33 1awwA39 LEU 41 HB2 0.30 -0.06 0.12 -0.04 1.64 1.95 1awwA39 LEU 41 HB3 0.18 0.17 -0.19 -0.04 1.64 1.76 1awwA39 LEU 41 HG 0.37 0.23 -0.10 -0.04 1.64 2.09 1awwA39 LEU 41 HD13 0.31 -0.02 -0.04 -0.04 0.93 1.14 1awwA39 LEU 41 HD23 0.19 -0.01 -0.16 -0.04 0.89 0.87 1awwA39 PRO 42 HA 0.15 0.11 0.39 -0.51 4.44 4.58 1awwA39 PRO 42 HB2 -0.52 -0.08 0.06 -0.04 2.28 1.69 1awwA39 PRO 42 HB3 -0.14 0.05 0.16 -0.04 2.02 2.05 1awwA39 PRO 42 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 1awwA39 PRO 42 HG3 0.03 0.08 0.11 -0.04 2.03 2.20 1awwA39 PRO 42 HD2 0.23 0.11 0.24 -0.04 3.68 4.23 1awwA39 PRO 42 HD3 0.13 0.17 0.18 -0.04 3.65 4.09 1awwA39 TRP 43 H 0.36 0.03 -0.46 -0.55 7.97 7.36 1awwA39 TRP 43 HA -0.24 -0.02 0.40 -0.75 4.62 4.00 1awwA39 TRP 43 HB2 0.14 0.01 0.04 -0.04 3.23 3.37 1awwA39 TRP 43 HB3 0.21 0.02 -0.05 -0.04 3.23 3.37 1awwA39 TRP 43 HD1 0.03 0.01 0.01 -0.04 7.22 7.22 1awwA39 TRP 43 HE1 -0.01 0.03 0.00 -0.04 10.20 10.18 1awwA39 TRP 43 HE3 -0.04 -0.01 -0.15 -0.04 7.59 7.36 1awwA39 TRP 43 HZ2 -0.03 0.02 -0.00 -0.04 7.44 7.39 1awwA39 TRP 43 HZ3 -0.44 0.06 -0.02 -0.04 7.13 6.69 1awwA39 TRP 43 HH2 -0.15 0.04 -0.00 -0.04 7.19 7.03 1awwA39 TRP 44 H -0.04 0.31 0.19 -0.55 7.97 7.88 1awwA39 TRP 44 HA 0.04 0.15 0.61 -0.75 4.62 4.66 1awwA39 TRP 44 HB2 0.02 -0.08 0.15 -0.04 3.23 3.27 1awwA39 TRP 44 HB3 0.01 0.16 0.34 -0.04 3.23 3.70 1awwA39 TRP 44 HD1 0.05 0.34 -0.56 -0.04 7.22 7.00 1awwA39 TRP 44 HE1 -0.02 -0.07 0.04 -0.04 10.20 10.11 1awwA39 TRP 44 HE3 0.02 -0.10 -0.08 -0.04 7.59 7.38 1awwA39 TRP 44 HZ2 -0.03 -0.04 0.04 -0.04 7.44 7.37 1awwA39 TRP 44 HZ3 0.02 -0.03 -0.15 -0.04 7.13 6.93 1awwA39 TRP 44 HH2 -0.02 0.08 -0.04 -0.04 7.19 7.17 1awwA39 ARG 45 H 0.20 0.40 0.13 -0.55 8.46 8.63 1awwA39 ARG 45 HA -0.15 0.48 0.98 -0.75 4.34 4.90 1awwA39 ARG 45 HB2 -0.14 -0.00 -0.14 -0.04 1.90 1.58 1awwA39 ARG 45 HB3 -0.02 -0.08 0.19 -0.04 1.80 1.85 1awwA39 ARG 45 HG2 -0.04 -0.04 0.07 -0.04 1.67 1.62 1awwA39 ARG 45 HG3 -0.17 0.10 0.02 -0.04 1.67 1.59 1awwA39 ARG 45 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.12 1awwA39 ARG 45 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.03 1awwA39 ALA 46 H 0.11 0.16 0.03 -0.55 8.40 8.15 1awwA39 ALA 46 HA 0.12 0.04 1.04 -0.75 4.34 4.79 1awwA39 ALA 46 HB3 0.23 -0.03 0.01 -0.04 1.41 1.58 1awwA39 ARG 47 H 0.20 0.49 0.41 -0.55 8.46 9.00 1awwA39 ARG 47 HA 0.08 0.33 1.09 -0.75 4.34 5.08 1awwA39 ARG 47 HB2 0.15 -0.03 0.09 -0.04 1.90 2.08 1awwA39 ARG 47 HB3 0.11 -0.08 -0.04 -0.04 1.80 1.75 1awwA39 ARG 47 HG2 0.05 -0.03 -0.68 -0.04 1.67 0.96 1awwA39 ARG 47 HG3 0.06 -0.05 -0.52 -0.04 1.67 1.11 1awwA39 ARG 47 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 1awwA39 ARG 47 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1awwA39 ASP 48 H 0.11 0.33 0.21 -0.55 8.40 8.50 1awwA39 ASP 48 HA 0.40 0.22 0.78 -0.75 4.63 5.28 1awwA39 ASP 48 HB2 0.24 0.00 0.15 -0.04 2.71 3.06 1awwA39 ASP 48 HB3 0.07 0.07 -0.05 -0.04 2.70 2.75 1awwA39 LYS 49 H 0.18 0.23 0.10 -0.55 8.42 8.37 1awwA39 LYS 49 HA 0.17 0.16 0.65 -0.75 4.32 4.55 1awwA39 LYS 49 HB2 0.10 0.01 0.18 -0.04 1.87 2.11 1awwA39 LYS 49 HB3 0.08 0.03 0.25 -0.04 1.79 2.11 1awwA39 LYS 49 HG2 0.15 0.02 0.01 -0.04 1.46 1.60 1awwA39 LYS 49 HG3 0.07 0.06 -0.01 -0.04 1.46 1.53 1awwA39 LYS 49 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 1awwA39 LYS 49 HD3 0.04 -0.00 0.05 -0.04 1.68 1.73 1awwA39 LYS 49 HE2 0.10 -0.00 0.02 -0.04 2.99 3.07 1awwA39 LYS 49 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 1awwA39 ASN 50 H 0.11 0.09 -0.58 -0.55 8.53 7.60 1awwA39 ASN 50 HA 0.05 0.22 0.66 -0.75 4.76 4.94 1awwA39 ASN 50 HB2 0.06 -0.08 -0.08 -0.04 2.88 2.74 1awwA39 ASN 50 HB3 0.04 0.05 0.11 -0.04 2.79 2.95 1awwA39 ASN 50 HD21 0.06 -0.03 -0.10 -0.04 7.03 6.92 1awwA39 ASN 50 HD22 0.06 0.04 -0.09 -0.04 7.74 7.71 1awwA39 GLY 51 H 0.08 0.15 0.02 -0.55 8.43 8.13 1awwA39 GLY 51 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 1awwA39 GLY 51 HA3 0.02 0.10 0.39 -0.51 4.01 4.02 1awwA39 GLN 52 H 0.06 -0.11 -0.30 -0.55 8.47 7.58 1awwA39 GLN 52 HA 0.03 0.22 0.89 -0.75 4.36 4.75 1awwA39 GLN 52 HB2 0.05 -0.17 -0.03 -0.04 2.15 1.96 1awwA39 GLN 52 HB3 0.03 0.06 -0.07 -0.04 2.02 2.00 1awwA39 GLN 52 HG2 0.03 0.17 -0.29 -0.04 2.40 2.27 1awwA39 GLN 52 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 1awwA39 GLN 52 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.87 1awwA39 GLN 52 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 1awwA39 GLU 53 H 0.03 0.19 0.13 -0.55 8.60 8.41 1awwA39 GLU 53 HA 0.04 0.20 0.75 -0.75 4.29 4.53 1awwA39 GLU 53 HB2 0.01 0.06 -0.07 -0.04 2.09 2.05 1awwA39 GLU 53 HB3 0.02 -0.04 -0.09 -0.04 1.99 1.84 1awwA39 GLU 53 HG2 0.02 -0.02 0.09 -0.04 2.34 2.39 1awwA39 GLU 53 HG3 0.03 0.05 -0.02 -0.04 2.34 2.35 1awwA39 GLY 54 H 0.03 0.55 0.21 -0.55 8.43 8.68 1awwA39 GLY 54 HA2 0.13 0.20 0.45 -0.51 4.01 4.28 1awwA39 GLY 54 HA3 0.12 -0.03 0.17 -0.51 4.01 3.75 1awwA39 TYR 55 H 0.43 -0.02 0.25 -0.55 8.29 8.40 1awwA39 TYR 55 HA 0.18 0.52 0.94 -0.75 4.56 5.45 1awwA39 TYR 55 HB2 0.22 -0.15 0.15 -0.04 3.06 3.24 1awwA39 TYR 55 HB3 0.35 -0.01 -0.01 -0.04 2.98 3.27 1awwA39 TYR 55 HD2 0.12 0.03 -0.31 -0.04 7.15 6.96 1awwA39 TYR 55 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1awwA39 ILE 56 H 0.17 0.27 0.08 -0.55 8.25 8.22 1awwA39 ILE 56 HA -0.12 0.24 0.82 -0.75 4.18 4.37 1awwA39 ILE 56 HB 0.16 -0.12 0.03 -0.04 1.89 1.92 1awwA39 ILE 56 HG12 -0.02 -0.00 -0.25 -0.04 1.49 1.18 1awwA39 ILE 56 HG13 -0.16 0.11 -0.23 -0.04 1.21 0.90 1awwA39 ILE 56 HG23 -0.11 0.03 -0.21 -0.04 0.93 0.60 1awwA39 ILE 56 HD13 0.05 0.01 -0.52 -0.04 0.88 0.39 1awwA39 PRO 57 HA -1.33 0.03 0.31 -0.51 4.44 2.94 1awwA39 PRO 57 HB2 -0.59 -0.19 0.08 -0.04 2.28 1.54 1awwA39 PRO 57 HB3 -2.07 0.06 0.08 -0.04 2.02 0.04 1awwA39 PRO 57 HG2 -1.27 0.05 0.10 -0.04 2.03 0.87 1awwA39 PRO 57 HG3 -1.37 0.08 0.06 -0.04 2.03 0.76 1awwA39 PRO 57 HD2 -0.61 0.15 0.18 -0.04 3.68 3.36 1awwA39 PRO 57 HD3 -0.48 0.18 -0.01 -0.04 3.65 3.30 1awwA39 SER 58 H -1.11 0.50 0.24 -0.55 8.46 7.54 1awwA39 SER 58 HA -2.00 0.07 0.39 -0.75 4.49 2.20 1awwA39 SER 58 HB2 0.20 0.01 0.10 -0.04 3.95 4.21 1awwA39 SER 58 HB3 -0.37 0.25 0.33 -0.04 3.93 4.10 1awwA39 ASN 59 H -0.45 -0.04 -0.23 -0.55 8.53 7.27 1awwA39 ASN 59 HA -0.15 0.11 0.41 -0.75 4.76 4.38 1awwA39 ASN 59 HB2 -0.16 0.04 0.02 -0.04 2.88 2.73 1awwA39 ASN 59 HB3 -0.19 -0.03 0.08 -0.04 2.79 2.60 1awwA39 ASN 59 HD21 -0.25 0.04 -0.12 -0.04 7.03 6.65 1awwA39 ASN 59 HD22 -0.07 -0.01 -0.05 -0.04 7.74 7.56 1awwA39 TYR 60 H -0.20 -0.04 -0.28 -0.55 8.29 7.22 1awwA39 TYR 60 HA -0.12 -0.04 0.40 -0.75 4.56 4.06 1awwA39 TYR 60 HB2 -0.48 0.04 0.17 -0.04 3.06 2.75 1awwA39 TYR 60 HB3 -0.22 -0.00 -0.01 -0.04 2.98 2.71 1awwA39 TYR 60 HD2 -0.22 -0.04 0.01 -0.04 7.15 6.86 1awwA39 TYR 60 HE2 0.03 0.03 -0.05 -0.04 6.85 6.81 1awwA39 VAL 61 H -0.22 0.37 -0.22 -0.55 8.24 7.62 1awwA39 VAL 61 HA 0.02 0.09 0.77 -0.75 4.13 4.26 1awwA39 VAL 61 HB 0.15 0.02 -0.01 -0.04 2.12 2.25 1awwA39 VAL 61 HG13 0.16 -0.06 -0.13 -0.04 0.97 0.90 1awwA39 VAL 61 HG23 -0.24 0.05 -0.14 -0.04 0.95 0.58 1awwA39 THR 62 H 0.02 0.15 -0.04 -0.55 8.28 7.86 1awwA39 THR 62 HA 0.06 0.26 0.79 -0.75 4.39 4.75 1awwA39 THR 62 HB -0.03 0.13 -0.19 -0.04 4.32 4.19 1awwA39 THR 62 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.11 1awwA39 GLU 63 H -0.00 0.17 0.15 -0.55 8.60 8.38 1awwA39 GLU 63 HA 0.02 0.19 0.79 -0.75 4.29 4.53 1awwA39 GLU 63 HB2 -0.00 -0.01 0.18 -0.04 2.09 2.21 1awwA39 GLU 63 HB3 -0.02 0.18 0.15 -0.04 1.99 2.26 1awwA39 GLU 63 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 1awwA39 GLU 63 HG3 -0.00 0.03 0.14 -0.04 2.34 2.47 1awwA39 ALA 64 H -0.03 0.32 0.05 -0.55 8.40 8.20 1awwA39 ALA 64 HA -0.11 0.04 -0.19 -0.75 4.34 3.33 1awwA39 ALA 64 HB3 -0.10 0.01 -0.08 -0.04 1.41 1.19 1awwA39 GLU 65 H -0.04 0.06 -0.53 -0.55 8.60 7.54 1awwA39 GLU 65 HA -0.05 0.15 0.39 -0.75 4.29 4.02 1awwA39 GLU 65 HB2 -0.05 -0.10 -0.42 -0.04 2.09 1.48 1awwA39 GLU 65 HB3 -0.03 -0.08 -0.03 -0.04 1.99 1.81 1awwA39 GLU 65 HG2 -0.05 0.03 0.22 -0.04 2.34 2.49 1awwA39 GLU 65 HG3 -0.07 0.11 -0.07 -0.04 2.34 2.27 1awwA39 ASP 66 H -0.03 0.22 0.05 -0.55 8.40 8.08 1awwA39 ASP 66 HA -0.02 0.14 0.83 -0.75 4.63 4.82 1awwA39 ASP 66 HB2 -0.03 -0.00 -0.18 -0.04 2.71 2.46 1awwA39 ASP 66 HB3 -0.02 -0.00 0.12 -0.04 2.70 2.76 1awwA39 SER 67 H -0.01 0.17 -0.01 -0.55 8.46 8.06 1awwA39 SER 67 HA -0.01 0.20 0.50 -0.75 4.49 4.42 1awwA39 SER 67 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 1awwA39 SER 67 HB3 -0.01 0.04 0.05 -0.04 3.93 3.98