============================================================================= 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 63.909 -8.874 -0.516 -99.200 -91.000 TYR 17 0.840 53.614 -7.665 4.168 -99.200 -91.000 TYR 33 0.840 53.993 -2.211 -3.317 -99.200 -91.000 PHE 34 1.000 49.981 5.383 -6.747 -99.200 -91.000 TRP 43 1.040 55.941 -2.983 10.258 -99.200 -91.000 TRP6 43 1.020 55.578 -4.894 8.858 -99.200 -91.000 TRP 44 1.040 55.406 4.186 5.684 -99.200 -91.000 TRP6 44 1.020 56.648 4.649 3.694 -99.200 -91.000 TYR 55 0.840 49.124 -1.837 8.771 -99.200 -91.000 TYR 60 0.840 59.542 -7.382 3.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA27 GLY 1 HA2 -0.02 -0.13 0.22 -0.51 4.01 3.57 1awwA27 GLY 1 HA3 -0.03 -0.02 0.16 -0.51 4.01 3.61 1awwA27 SER 2 H -0.02 0.03 0.07 -0.55 8.46 7.99 1awwA27 SER 2 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 1awwA27 SER 2 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 1awwA27 SER 2 HB3 -0.01 -0.04 -0.21 -0.04 3.93 3.63 1awwA27 MET 3 H -0.01 0.10 0.08 -0.55 8.47 8.10 1awwA27 MET 3 HA -0.01 0.15 0.73 -0.75 4.52 4.63 1awwA27 MET 3 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 1awwA27 MET 3 HB3 -0.01 0.01 0.28 -0.04 2.03 2.26 1awwA27 MET 3 HG2 -0.01 -0.06 0.02 -0.04 2.63 2.54 1awwA27 MET 3 HG3 -0.01 0.03 0.04 -0.04 2.56 2.58 1awwA27 MET 3 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.07 1awwA27 SER 4 H -0.02 0.45 -0.08 -0.55 8.46 8.26 1awwA27 SER 4 HA -0.02 0.13 0.76 -0.75 4.49 4.61 1awwA27 SER 4 HB2 -0.02 -0.04 -0.21 -0.04 3.95 3.63 1awwA27 SER 4 HB3 -0.03 0.14 0.04 -0.04 3.93 4.04 1awwA27 THR 5 H -0.02 0.04 -0.07 -0.55 8.28 7.68 1awwA27 THR 5 HA -0.03 0.15 0.61 -0.75 4.39 4.37 1awwA27 THR 5 HB -0.01 -0.12 0.18 -0.04 4.32 4.32 1awwA27 THR 5 HG23 -0.00 0.05 -0.01 -0.04 1.22 1.22 1awwA27 SER 6 H -0.01 -0.03 0.04 -0.55 8.46 7.91 1awwA27 SER 6 HA -0.01 -0.00 0.29 -0.75 4.49 4.01 1awwA27 SER 6 HB2 -0.02 -0.03 -0.42 -0.04 3.95 3.44 1awwA27 SER 6 HB3 -0.02 0.21 -0.06 -0.04 3.93 4.02 1awwA27 GLU 7 H -0.02 0.09 0.09 -0.55 8.60 8.22 1awwA27 GLU 7 HA -0.01 0.09 0.59 -0.75 4.29 4.21 1awwA27 GLU 7 HB2 -0.02 -0.02 0.22 -0.04 2.09 2.23 1awwA27 GLU 7 HB3 -0.02 0.03 0.18 -0.04 1.99 2.14 1awwA27 GLU 7 HG2 -0.01 -0.10 -0.06 -0.04 2.34 2.13 1awwA27 GLU 7 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 1awwA27 LEU 8 H 0.00 0.39 -0.14 -0.55 8.37 8.08 1awwA27 LEU 8 HA -0.02 0.10 0.46 -0.75 4.35 4.13 1awwA27 LEU 8 HB2 0.01 0.23 0.14 -0.04 1.64 1.98 1awwA27 LEU 8 HB3 0.08 -0.07 0.06 -0.04 1.64 1.67 1awwA27 LEU 8 HG 0.04 0.21 0.32 -0.04 1.64 2.16 1awwA27 LEU 8 HD13 -0.02 -0.01 0.09 -0.04 0.93 0.95 1awwA27 LEU 8 HD23 0.10 -0.02 0.08 -0.04 0.89 1.01 1awwA27 LYS 9 H 0.05 0.40 0.29 -0.55 8.42 8.60 1awwA27 LYS 9 HA 0.00 0.10 0.54 -0.75 4.32 4.21 1awwA27 LYS 9 HB2 -0.11 -0.00 -0.25 -0.04 1.87 1.47 1awwA27 LYS 9 HB3 -0.07 -0.07 0.13 -0.04 1.79 1.74 1awwA27 LYS 9 HG2 -0.02 -0.00 0.21 -0.04 1.46 1.61 1awwA27 LYS 9 HG3 -0.05 0.16 -0.21 -0.04 1.46 1.32 1awwA27 LYS 9 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1awwA27 LYS 9 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 1awwA27 LYS 9 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 1awwA27 LYS 9 HE3 -0.13 -0.02 -0.11 -0.04 2.99 2.69 1awwA27 LYS 10 H -0.03 0.27 0.27 -0.55 8.42 8.37 1awwA27 LYS 10 HA -0.07 -0.06 0.65 -0.75 4.32 4.09 1awwA27 LYS 10 HB2 -0.39 0.21 0.28 -0.04 1.87 1.93 1awwA27 LYS 10 HB3 -0.48 0.12 -0.01 -0.04 1.79 1.37 1awwA27 LYS 10 HG2 -0.09 -0.12 -0.07 -0.04 1.46 1.14 1awwA27 LYS 10 HG3 -0.19 0.03 -0.09 -0.04 1.46 1.16 1awwA27 LYS 10 HD2 -0.08 0.14 -0.36 -0.04 1.69 1.35 1awwA27 LYS 10 HD3 -0.04 -0.10 -0.05 -0.04 1.68 1.45 1awwA27 LYS 10 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1awwA27 LYS 10 HE3 -0.05 -0.08 -0.07 -0.04 2.99 2.74 1awwA27 VAL 11 H -0.04 0.43 0.25 -0.55 8.24 8.32 1awwA27 VAL 11 HA 0.03 -0.12 0.67 -0.75 4.13 3.96 1awwA27 VAL 11 HB 0.17 0.08 0.06 -0.04 2.12 2.39 1awwA27 VAL 11 HG13 0.35 -0.05 -0.05 -0.04 0.97 1.17 1awwA27 VAL 11 HG23 0.37 -0.05 -0.27 -0.04 0.95 0.96 1awwA27 VAL 12 H -0.01 0.07 -0.65 -0.55 8.24 7.11 1awwA27 VAL 12 HA -0.20 0.17 0.66 -0.75 4.13 4.01 1awwA27 VAL 12 HB -0.06 -0.04 -0.22 -0.04 2.12 1.76 1awwA27 VAL 12 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.65 1awwA27 VAL 12 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.69 1awwA27 ALA 13 H -0.12 0.31 0.09 -0.55 8.40 8.12 1awwA27 ALA 13 HA 0.17 0.15 0.91 -0.75 4.34 4.82 1awwA27 ALA 13 HB3 0.11 -0.04 -0.06 -0.04 1.41 1.38 1awwA27 LEU 14 H 0.01 0.63 0.39 -0.55 8.37 8.85 1awwA27 LEU 14 HA -0.34 0.06 0.84 -0.75 4.35 4.15 1awwA27 LEU 14 HB2 -0.28 0.07 0.27 -0.04 1.64 1.66 1awwA27 LEU 14 HB3 -0.74 -0.11 0.07 -0.04 1.64 0.82 1awwA27 LEU 14 HG -0.12 -0.02 -0.22 -0.04 1.64 1.24 1awwA27 LEU 14 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.64 1awwA27 LEU 14 HD23 -0.18 -0.03 -0.12 -0.04 0.89 0.52 1awwA27 TYR 15 H 0.12 0.17 0.24 -0.55 8.29 8.27 1awwA27 TYR 15 HA 0.08 0.11 0.70 -0.75 4.56 4.69 1awwA27 TYR 15 HB2 0.09 0.01 0.00 -0.04 3.06 3.12 1awwA27 TYR 15 HB3 0.14 -0.05 0.11 -0.04 2.98 3.15 1awwA27 TYR 15 HD2 -0.27 -0.04 0.01 -0.04 7.15 6.81 1awwA27 TYR 15 HE2 -0.13 -0.02 -0.01 -0.04 6.85 6.65 1awwA27 ASP 16 H 0.31 0.09 0.05 -0.55 8.40 8.30 1awwA27 ASP 16 HA 0.21 0.02 0.27 -0.75 4.63 4.37 1awwA27 ASP 16 HB2 0.17 0.01 0.10 -0.04 2.71 2.94 1awwA27 ASP 16 HB3 0.13 -0.01 -0.01 -0.04 2.70 2.77 1awwA27 TYR 17 H 0.17 0.18 -0.18 -0.55 8.29 7.91 1awwA27 TYR 17 HA -0.01 0.08 0.44 -0.75 4.56 4.32 1awwA27 TYR 17 HB2 -0.26 0.16 -0.16 -0.04 3.06 2.75 1awwA27 TYR 17 HB3 -0.06 -0.08 -0.07 -0.04 2.98 2.74 1awwA27 TYR 17 HD2 -0.11 -0.00 0.10 -0.04 7.15 7.10 1awwA27 TYR 17 HE2 0.13 0.02 0.08 -0.04 6.85 7.05 1awwA27 MET 18 H -0.03 0.03 0.04 -0.55 8.47 7.97 1awwA27 MET 18 HA -0.08 0.02 0.42 -0.75 4.52 4.13 1awwA27 MET 18 HB2 -0.05 -0.06 0.09 -0.04 2.15 2.08 1awwA27 MET 18 HB3 -0.06 0.14 0.04 -0.04 2.03 2.11 1awwA27 MET 18 HG2 0.00 0.05 0.07 -0.04 2.63 2.70 1awwA27 MET 18 HG3 0.02 -0.11 0.06 -0.04 2.56 2.49 1awwA27 MET 18 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1awwA27 PRO 19 HA -0.22 0.00 0.23 -0.51 4.44 3.94 1awwA27 PRO 19 HB2 -0.05 -0.02 -0.25 -0.04 2.28 1.92 1awwA27 PRO 19 HB3 -0.05 0.39 -0.06 -0.04 2.02 2.26 1awwA27 PRO 19 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 1awwA27 PRO 19 HG3 -0.03 0.03 -0.07 -0.04 2.03 1.92 1awwA27 PRO 19 HD2 -0.05 0.08 0.13 -0.04 3.68 3.80 1awwA27 PRO 19 HD3 -0.06 0.07 0.13 -0.04 3.65 3.74 1awwA27 MET 20 H -0.11 -0.13 0.12 -0.55 8.47 7.81 1awwA27 MET 20 HA -0.07 0.26 0.82 -0.75 4.52 4.77 1awwA27 MET 20 HB2 -0.09 -0.18 0.14 -0.04 2.15 1.99 1awwA27 MET 20 HB3 -0.06 0.04 0.03 -0.04 2.03 1.99 1awwA27 MET 20 HG2 -0.12 0.19 -0.31 -0.04 2.63 2.34 1awwA27 MET 20 HG3 -0.16 -0.03 -0.04 -0.04 2.56 2.28 1awwA27 MET 20 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.02 1awwA27 ASN 21 H -0.06 -0.21 0.15 -0.55 8.53 7.87 1awwA27 ASN 21 HA -0.03 0.29 0.88 -0.75 4.76 5.15 1awwA27 ASN 21 HB2 -0.05 -0.03 -0.03 -0.04 2.88 2.73 1awwA27 ASN 21 HB3 -0.03 -0.12 0.13 -0.04 2.79 2.72 1awwA27 ASN 21 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.88 1awwA27 ASN 21 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.70 1awwA27 ALA 22 H -0.02 -0.19 0.21 -0.55 8.40 7.85 1awwA27 ALA 22 HA 0.00 0.18 0.47 -0.75 4.34 4.23 1awwA27 ALA 22 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 1awwA27 ASN 23 H 0.01 -0.02 0.20 -0.55 8.53 8.17 1awwA27 ASN 23 HA 0.16 0.15 0.41 -0.75 4.76 4.72 1awwA27 ASN 23 HB2 -0.02 -0.15 0.25 -0.04 2.88 2.92 1awwA27 ASN 23 HB3 0.10 0.04 -0.00 -0.04 2.79 2.89 1awwA27 ASN 23 HD21 0.30 0.05 0.02 -0.04 7.03 7.35 1awwA27 ASN 23 HD22 0.17 0.03 -0.01 -0.04 7.74 7.88 1awwA27 ASP 24 H 0.02 -0.13 0.06 -0.55 8.40 7.81 1awwA27 ASP 24 HA 0.29 -0.01 0.46 -0.75 4.63 4.62 1awwA27 ASP 24 HB2 -0.11 -0.42 0.19 -0.04 2.71 2.33 1awwA27 ASP 24 HB3 -0.35 0.35 -0.01 -0.04 2.70 2.65 1awwA27 LEU 25 H 0.31 0.27 0.37 -0.55 8.37 8.78 1awwA27 LEU 25 HA 0.05 0.18 0.57 -0.75 4.35 4.39 1awwA27 LEU 25 HB2 0.09 -0.19 -0.07 -0.04 1.64 1.43 1awwA27 LEU 25 HB3 0.09 0.17 -0.07 -0.04 1.64 1.78 1awwA27 LEU 25 HG -0.01 -0.02 -0.25 -0.04 1.64 1.31 1awwA27 LEU 25 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1awwA27 LEU 25 HD23 -0.07 0.05 -0.45 -0.04 0.89 0.37 1awwA27 GLN 26 H 0.02 0.11 0.06 -0.55 8.47 8.12 1awwA27 GLN 26 HA -0.02 0.11 0.57 -0.75 4.36 4.27 1awwA27 GLN 26 HB2 0.01 0.02 0.13 -0.04 2.15 2.28 1awwA27 GLN 26 HB3 0.05 -0.08 0.24 -0.04 2.02 2.19 1awwA27 GLN 26 HG2 0.05 0.02 -0.01 -0.04 2.40 2.43 1awwA27 GLN 26 HG3 0.01 -0.00 0.06 -0.04 2.39 2.42 1awwA27 GLN 26 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1awwA27 GLN 26 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1awwA27 LEU 27 H 0.08 0.52 0.00 -0.55 8.37 8.42 1awwA27 LEU 27 HA 0.12 0.08 0.41 -0.75 4.35 4.22 1awwA27 LEU 27 HB2 0.24 0.11 0.05 -0.04 1.64 2.00 1awwA27 LEU 27 HB3 0.22 0.03 0.10 -0.04 1.64 1.94 1awwA27 LEU 27 HG -1.20 -0.02 -0.22 -0.04 1.64 0.15 1awwA27 LEU 27 HD13 0.03 0.06 -0.17 -0.04 0.93 0.81 1awwA27 LEU 27 HD23 -0.18 -0.01 -0.10 -0.04 0.89 0.56 1awwA27 ARG 28 H 0.41 0.28 0.07 -0.55 8.46 8.66 1awwA27 ARG 28 HA 0.16 -0.03 0.36 -0.75 4.34 4.07 1awwA27 ARG 28 HB2 0.17 0.07 -0.63 -0.04 1.90 1.47 1awwA27 ARG 28 HB3 0.11 -0.03 -0.10 -0.04 1.80 1.74 1awwA27 ARG 28 HG2 0.08 -0.11 0.11 -0.04 1.67 1.71 1awwA27 ARG 28 HG3 0.10 0.06 0.14 -0.04 1.67 1.93 1awwA27 ARG 28 HD2 0.09 0.02 -0.07 -0.04 3.22 3.22 1awwA27 ARG 28 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 1awwA27 LYS 29 H 0.08 0.18 0.01 -0.55 8.42 8.14 1awwA27 LYS 29 HA 0.02 0.23 0.50 -0.75 4.32 4.32 1awwA27 LYS 29 HB2 0.09 -0.11 -0.20 -0.04 1.87 1.61 1awwA27 LYS 29 HB3 0.05 -0.03 0.10 -0.04 1.79 1.86 1awwA27 LYS 29 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 1awwA27 LYS 29 HG3 -0.11 0.40 -0.05 -0.04 1.46 1.65 1awwA27 LYS 29 HD2 0.08 -0.09 0.01 -0.04 1.69 1.65 1awwA27 LYS 29 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1awwA27 LYS 29 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1awwA27 LYS 29 HE3 -0.07 0.23 0.10 -0.04 2.99 3.21 1awwA27 GLY 30 H -0.05 0.60 0.07 -0.55 8.43 8.50 1awwA27 GLY 30 HA2 -0.07 0.05 0.41 -0.51 4.01 3.89 1awwA27 GLY 30 HA3 -0.04 0.11 0.70 -0.51 4.01 4.27 1awwA27 ASP 31 H -0.03 -0.03 -0.75 -0.55 8.40 7.04 1awwA27 ASP 31 HA -0.11 0.11 0.45 -0.75 4.63 4.33 1awwA27 ASP 31 HB2 0.00 -0.01 -0.08 -0.04 2.71 2.58 1awwA27 ASP 31 HB3 -0.03 -0.06 -0.18 -0.04 2.70 2.39 1awwA27 GLU 32 H -0.29 0.12 0.19 -0.55 8.60 8.07 1awwA27 GLU 32 HA -0.64 0.11 0.97 -0.75 4.29 3.98 1awwA27 GLU 32 HB2 -0.25 -0.06 0.07 -0.04 2.09 1.81 1awwA27 GLU 32 HB3 -0.24 0.05 0.09 -0.04 1.99 1.85 1awwA27 GLU 32 HG2 -0.14 0.40 0.05 -0.04 2.34 2.61 1awwA27 GLU 32 HG3 -0.20 -0.05 -0.38 -0.04 2.34 1.67 1awwA27 TYR 33 H -0.23 0.64 0.34 -0.55 8.29 8.49 1awwA27 TYR 33 HA 0.05 0.14 0.85 -0.75 4.56 4.84 1awwA27 TYR 33 HB2 0.09 -0.09 -0.15 -0.04 3.06 2.87 1awwA27 TYR 33 HB3 0.11 0.23 0.04 -0.04 2.98 3.32 1awwA27 TYR 33 HD2 0.08 -0.03 -0.20 -0.04 7.15 6.97 1awwA27 TYR 33 HE2 0.07 0.03 -0.22 -0.04 6.85 6.69 1awwA27 PHE 34 H 0.36 0.77 0.33 -0.55 8.34 9.24 1awwA27 PHE 34 HA 0.05 0.22 1.15 -0.75 4.62 5.30 1awwA27 PHE 34 HB2 0.06 0.01 0.15 -0.04 3.15 3.34 1awwA27 PHE 34 HB3 0.02 0.05 0.05 -0.04 3.06 3.14 1awwA27 PHE 34 HD2 0.03 0.07 -0.04 -0.04 7.28 7.31 1awwA27 PHE 34 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 1awwA27 PHE 34 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1awwA27 ILE 35 H 0.06 0.48 -0.17 -0.55 8.25 8.07 1awwA27 ILE 35 HA -0.03 0.01 0.63 -0.75 4.18 4.03 1awwA27 ILE 35 HB -0.16 -0.06 -0.17 -0.04 1.89 1.46 1awwA27 ILE 35 HG12 0.06 -0.14 -0.35 -0.04 1.49 1.02 1awwA27 ILE 35 HG13 -0.05 0.11 -0.23 -0.04 1.21 1.00 1awwA27 ILE 35 HG23 -0.83 0.00 -0.17 -0.04 0.93 -0.11 1awwA27 ILE 35 HD13 0.34 0.01 -0.26 -0.04 0.88 0.93 1awwA27 LEU 36 H -0.17 0.02 0.16 -0.55 8.37 7.83 1awwA27 LEU 36 HA -0.07 0.22 0.90 -0.75 4.35 4.64 1awwA27 LEU 36 HB2 -0.08 0.20 0.24 -0.04 1.64 1.95 1awwA27 LEU 36 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.59 1awwA27 LEU 36 HG 0.00 -0.13 -0.26 -0.04 1.64 1.21 1awwA27 LEU 36 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 1awwA27 LEU 36 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 1awwA27 GLU 37 H -0.32 0.00 0.21 -0.55 8.60 7.94 1awwA27 GLU 37 HA -0.22 0.18 0.44 -0.75 4.29 3.93 1awwA27 GLU 37 HB2 -0.09 -0.05 0.07 -0.04 2.09 1.98 1awwA27 GLU 37 HB3 -0.10 0.29 -0.18 -0.04 1.99 1.96 1awwA27 GLU 37 HG2 -0.12 -0.01 -0.09 -0.04 2.34 2.07 1awwA27 GLU 37 HG3 -0.08 -0.25 -0.19 -0.04 2.34 1.78 1awwA27 GLU 38 H -0.12 0.24 0.03 -0.55 8.60 8.20 1awwA27 GLU 38 HA -0.21 0.20 0.81 -0.75 4.29 4.33 1awwA27 GLU 38 HB2 0.28 0.00 0.16 -0.04 2.09 2.49 1awwA27 GLU 38 HB3 -0.01 0.03 0.00 -0.04 1.99 1.97 1awwA27 GLU 38 HG2 -0.02 0.01 0.06 -0.04 2.34 2.36 1awwA27 GLU 38 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1awwA27 SER 39 H 0.07 0.12 -0.36 -0.55 8.46 7.74 1awwA27 SER 39 HA 0.09 0.05 0.31 -0.75 4.49 4.19 1awwA27 SER 39 HB2 0.17 -0.06 0.03 -0.04 3.95 4.05 1awwA27 SER 39 HB3 0.20 0.05 -0.01 -0.04 3.93 4.12 1awwA27 ASN 40 H 0.34 0.21 -0.14 -0.55 8.53 8.40 1awwA27 ASN 40 HA 0.18 0.22 0.88 -0.75 4.76 5.28 1awwA27 ASN 40 HB2 0.33 -0.02 0.07 -0.04 2.88 3.22 1awwA27 ASN 40 HB3 0.24 -0.02 0.16 -0.04 2.79 3.13 1awwA27 ASN 40 HD21 0.11 0.01 0.02 -0.04 7.03 7.14 1awwA27 ASN 40 HD22 0.09 -0.00 -0.05 -0.04 7.74 7.74 1awwA27 LEU 41 H 0.25 0.34 -0.36 -0.55 8.37 8.05 1awwA27 LEU 41 HA 0.31 -0.01 0.28 -0.75 4.35 4.18 1awwA27 LEU 41 HB2 0.04 0.02 0.05 -0.04 1.64 1.71 1awwA27 LEU 41 HB3 0.13 -0.00 0.07 -0.04 1.64 1.80 1awwA27 LEU 41 HG 0.12 -0.10 -0.27 -0.04 1.64 1.35 1awwA27 LEU 41 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.94 1awwA27 LEU 41 HD23 0.12 0.03 0.05 -0.04 0.89 1.06 1awwA27 PRO 42 HA -0.32 -0.05 0.44 -0.51 4.44 4.00 1awwA27 PRO 42 HB2 -0.07 0.01 0.05 -0.04 2.28 2.22 1awwA27 PRO 42 HB3 -0.12 -0.02 0.16 -0.04 2.02 2.00 1awwA27 PRO 42 HG2 0.23 0.04 0.08 -0.04 2.03 2.34 1awwA27 PRO 42 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 1awwA27 PRO 42 HD2 0.12 0.08 -0.42 -0.04 3.68 3.42 1awwA27 PRO 42 HD3 0.03 0.05 0.09 -0.04 3.65 3.78 1awwA27 TRP 43 H 0.20 1.05 -0.28 -0.55 7.97 8.39 1awwA27 TRP 43 HA -0.07 0.04 0.78 -0.75 4.62 4.62 1awwA27 TRP 43 HB2 0.12 0.04 0.04 -0.04 3.23 3.39 1awwA27 TRP 43 HB3 0.26 -0.02 -0.02 -0.04 3.23 3.41 1awwA27 TRP 43 HD1 -0.00 0.06 -0.07 -0.04 7.22 7.16 1awwA27 TRP 43 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.10 1awwA27 TRP 43 HE3 0.00 -0.07 -0.12 -0.04 7.59 7.37 1awwA27 TRP 43 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.36 1awwA27 TRP 43 HZ3 -0.45 0.04 -0.02 -0.04 7.13 6.66 1awwA27 TRP 43 HH2 -0.14 0.03 0.01 -0.04 7.19 7.04 1awwA27 TRP 44 H 0.43 0.06 0.08 -0.55 7.97 8.00 1awwA27 TRP 44 HA 0.08 0.07 0.82 -0.75 4.62 4.84 1awwA27 TRP 44 HB2 0.04 0.23 0.07 -0.04 3.23 3.53 1awwA27 TRP 44 HB3 0.02 -0.14 0.10 -0.04 3.23 3.17 1awwA27 TRP 44 HD1 0.07 0.00 0.03 -0.04 7.22 7.28 1awwA27 TRP 44 HE1 0.03 -0.09 0.02 -0.04 10.20 10.12 1awwA27 TRP 44 HE3 0.03 -0.04 -0.13 -0.04 7.59 7.40 1awwA27 TRP 44 HZ2 0.01 -0.02 -0.06 -0.04 7.44 7.32 1awwA27 TRP 44 HZ3 0.02 0.02 -0.16 -0.04 7.13 6.97 1awwA27 TRP 44 HH2 0.00 0.01 -0.08 -0.04 7.19 7.09 1awwA27 ARG 45 H 0.08 0.19 0.10 -0.55 8.46 8.27 1awwA27 ARG 45 HA -0.22 0.53 1.03 -0.75 4.34 4.93 1awwA27 ARG 45 HB2 -0.13 -0.10 -0.08 -0.04 1.90 1.55 1awwA27 ARG 45 HB3 -0.09 -0.05 0.24 -0.04 1.80 1.85 1awwA27 ARG 45 HG2 -0.12 0.02 0.04 -0.04 1.67 1.57 1awwA27 ARG 45 HG3 -0.35 0.07 0.02 -0.04 1.67 1.37 1awwA27 ARG 45 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.06 1awwA27 ARG 45 HD3 -0.08 -0.07 -0.03 -0.04 3.22 3.00 1awwA27 ALA 46 H 0.08 0.14 -0.05 -0.55 8.40 8.03 1awwA27 ALA 46 HA 0.04 0.11 0.94 -0.75 4.34 4.68 1awwA27 ALA 46 HB3 0.17 -0.04 -0.06 -0.04 1.41 1.45 1awwA27 ARG 47 H 0.17 0.66 0.36 -0.55 8.46 9.10 1awwA27 ARG 47 HA 0.08 0.39 0.95 -0.75 4.34 5.00 1awwA27 ARG 47 HB2 0.13 -0.00 0.02 -0.04 1.90 2.01 1awwA27 ARG 47 HB3 0.08 -0.07 -0.19 -0.04 1.80 1.57 1awwA27 ARG 47 HG2 0.02 -0.04 -0.72 -0.04 1.67 0.89 1awwA27 ARG 47 HG3 0.03 -0.08 -0.54 -0.04 1.67 1.04 1awwA27 ARG 47 HD2 -0.01 0.00 -0.13 -0.04 3.22 3.04 1awwA27 ARG 47 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 1awwA27 ASP 48 H 0.12 0.29 0.16 -0.55 8.40 8.42 1awwA27 ASP 48 HA 0.43 0.23 0.77 -0.75 4.63 5.30 1awwA27 ASP 48 HB2 0.24 -0.01 0.21 -0.04 2.71 3.10 1awwA27 ASP 48 HB3 0.12 0.08 -0.03 -0.04 2.70 2.82 1awwA27 LYS 49 H 0.20 0.23 0.18 -0.55 8.42 8.47 1awwA27 LYS 49 HA 0.17 0.14 0.46 -0.75 4.32 4.34 1awwA27 LYS 49 HB2 0.11 -0.01 0.19 -0.04 1.87 2.12 1awwA27 LYS 49 HB3 0.08 0.03 0.00 -0.04 1.79 1.87 1awwA27 LYS 49 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1awwA27 LYS 49 HG3 0.10 0.02 0.09 -0.04 1.46 1.64 1awwA27 LYS 49 HD2 0.07 0.02 -0.00 -0.04 1.69 1.74 1awwA27 LYS 49 HD3 0.15 -0.06 -0.05 -0.04 1.68 1.68 1awwA27 LYS 49 HE2 -0.05 0.32 0.15 -0.04 2.99 3.37 1awwA27 LYS 49 HE3 0.06 -0.05 0.09 -0.04 2.99 3.05 1awwA27 ASN 50 H 0.10 0.01 -0.31 -0.55 8.53 7.79 1awwA27 ASN 50 HA 0.04 0.18 0.54 -0.75 4.76 4.77 1awwA27 ASN 50 HB2 0.06 -0.07 0.05 -0.04 2.88 2.87 1awwA27 ASN 50 HB3 0.04 0.06 0.13 -0.04 2.79 2.97 1awwA27 ASN 50 HD21 0.03 0.02 0.02 -0.04 7.03 7.07 1awwA27 ASN 50 HD22 0.04 0.01 -0.00 -0.04 7.74 7.75 1awwA27 GLY 51 H 0.06 0.31 -0.66 -0.55 8.43 7.60 1awwA27 GLY 51 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 1awwA27 GLY 51 HA3 -0.01 0.07 0.33 -0.51 4.01 3.89 1awwA27 GLN 52 H 0.05 -0.11 -0.42 -0.55 8.47 7.44 1awwA27 GLN 52 HA 0.02 0.18 0.81 -0.75 4.36 4.62 1awwA27 GLN 52 HB2 0.04 -0.19 0.02 -0.04 2.15 1.99 1awwA27 GLN 52 HB3 0.03 0.11 -0.04 -0.04 2.02 2.08 1awwA27 GLN 52 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1awwA27 GLN 52 HG3 0.02 0.21 -0.23 -0.04 2.39 2.35 1awwA27 GLN 52 HE21 0.02 0.09 0.00 -0.04 6.97 7.05 1awwA27 GLN 52 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1awwA27 GLU 53 H 0.01 0.15 0.13 -0.55 8.60 8.34 1awwA27 GLU 53 HA 0.02 0.13 0.40 -0.75 4.29 4.08 1awwA27 GLU 53 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 1awwA27 GLU 53 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.91 1awwA27 GLU 53 HG2 -0.01 0.03 -0.12 -0.04 2.34 2.20 1awwA27 GLU 53 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.19 1awwA27 GLY 54 H -0.00 0.52 0.22 -0.55 8.43 8.63 1awwA27 GLY 54 HA2 0.05 0.14 0.49 -0.51 4.01 4.18 1awwA27 GLY 54 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 1awwA27 TYR 55 H 0.31 0.13 0.28 -0.55 8.29 8.46 1awwA27 TYR 55 HA 0.21 0.48 1.03 -0.75 4.56 5.52 1awwA27 TYR 55 HB2 0.20 -0.13 0.07 -0.04 3.06 3.16 1awwA27 TYR 55 HB3 0.36 -0.01 -0.00 -0.04 2.98 3.28 1awwA27 TYR 55 HD2 0.17 -0.06 -0.15 -0.04 7.15 7.07 1awwA27 TYR 55 HE2 0.06 -0.03 -0.09 -0.04 6.85 6.74 1awwA27 ILE 56 H 0.33 0.19 0.12 -0.55 8.25 8.33 1awwA27 ILE 56 HA -0.03 0.26 0.79 -0.75 4.18 4.45 1awwA27 ILE 56 HB 0.25 -0.16 -0.03 -0.04 1.89 1.92 1awwA27 ILE 56 HG12 -0.12 0.01 -0.30 -0.04 1.49 1.03 1awwA27 ILE 56 HG13 -0.12 0.16 -0.27 -0.04 1.21 0.94 1awwA27 ILE 56 HG23 0.08 0.02 -0.27 -0.04 0.93 0.72 1awwA27 ILE 56 HD13 0.08 -0.02 -0.54 -0.04 0.88 0.35 1awwA27 PRO 57 HA -1.00 0.22 0.71 -0.51 4.44 3.86 1awwA27 PRO 57 HB2 -0.50 -0.19 0.16 -0.04 2.28 1.70 1awwA27 PRO 57 HB3 -2.06 0.07 0.17 -0.04 2.02 0.16 1awwA27 PRO 57 HG2 -1.27 0.05 0.11 -0.04 2.03 0.88 1awwA27 PRO 57 HG3 -1.37 0.06 0.09 -0.04 2.03 0.76 1awwA27 PRO 57 HD2 -0.58 0.15 0.17 -0.04 3.68 3.37 1awwA27 PRO 57 HD3 -0.52 0.14 0.01 -0.04 3.65 3.25 1awwA27 SER 58 H -0.72 0.56 0.17 -0.55 8.46 7.93 1awwA27 SER 58 HA -0.88 0.01 0.27 -0.75 4.49 3.14 1awwA27 SER 58 HB2 -0.77 -0.04 -0.02 -0.04 3.95 3.08 1awwA27 SER 58 HB3 -1.21 0.28 0.07 -0.04 3.93 3.04 1awwA27 ASN 59 H -0.42 0.10 -0.16 -0.55 8.53 7.49 1awwA27 ASN 59 HA -0.20 0.08 0.40 -0.75 4.76 4.28 1awwA27 ASN 59 HB2 -0.18 0.01 0.04 -0.04 2.88 2.72 1awwA27 ASN 59 HB3 -0.24 -0.03 0.12 -0.04 2.79 2.60 1awwA27 ASN 59 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 1awwA27 ASN 59 HD22 -0.30 0.03 -0.25 -0.04 7.74 7.18 1awwA27 TYR 60 H -0.11 0.05 -0.28 -0.55 8.29 7.39 1awwA27 TYR 60 HA -0.03 -0.03 0.41 -0.75 4.56 4.16 1awwA27 TYR 60 HB2 -0.36 0.10 0.19 -0.04 3.06 2.95 1awwA27 TYR 60 HB3 -0.13 -0.03 -0.00 -0.04 2.98 2.78 1awwA27 TYR 60 HD2 -0.15 -0.03 0.01 -0.04 7.15 6.93 1awwA27 TYR 60 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 1awwA27 VAL 61 H -0.10 0.33 -0.34 -0.55 8.24 7.58 1awwA27 VAL 61 HA 0.05 0.08 0.86 -0.75 4.13 4.36 1awwA27 VAL 61 HB 0.16 -0.01 0.02 -0.04 2.12 2.25 1awwA27 VAL 61 HG13 0.24 -0.05 -0.19 -0.04 0.97 0.93 1awwA27 VAL 61 HG23 -0.11 0.05 -0.18 -0.04 0.95 0.67 1awwA27 THR 62 H 0.01 0.22 -0.01 -0.55 8.28 7.95 1awwA27 THR 62 HA -0.03 0.23 0.68 -0.75 4.39 4.52 1awwA27 THR 62 HB -0.06 0.17 -0.28 -0.04 4.32 4.11 1awwA27 THR 62 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 1awwA27 GLU 63 H -0.02 0.19 0.14 -0.55 8.60 8.36 1awwA27 GLU 63 HA 0.02 0.20 0.76 -0.75 4.29 4.52 1awwA27 GLU 63 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 1awwA27 GLU 63 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1awwA27 GLU 63 HG2 -0.00 -0.05 0.10 -0.04 2.34 2.35 1awwA27 GLU 63 HG3 0.01 0.08 0.06 -0.04 2.34 2.45 1awwA27 ALA 64 H -0.02 0.33 0.05 -0.55 8.40 8.21 1awwA27 ALA 64 HA -0.11 0.07 -0.22 -0.75 4.34 3.33 1awwA27 ALA 64 HB3 -0.12 0.01 -0.15 -0.04 1.41 1.11 1awwA27 GLU 65 H -0.04 -0.11 -0.68 -0.55 8.60 7.23 1awwA27 GLU 65 HA -0.04 -0.14 0.27 -0.75 4.29 3.64 1awwA27 GLU 65 HB2 -0.06 0.26 -0.26 -0.04 2.09 1.98 1awwA27 GLU 65 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.92 1awwA27 GLU 65 HG2 -0.03 -0.07 -0.01 -0.04 2.34 2.19 1awwA27 GLU 65 HG3 -0.04 -0.03 -0.09 -0.04 2.34 2.14 1awwA27 ASP 66 H -0.03 -0.09 0.04 -0.55 8.40 7.77 1awwA27 ASP 66 HA -0.04 0.31 0.83 -0.75 4.63 4.98 1awwA27 ASP 66 HB2 -0.02 0.05 -0.04 -0.04 2.71 2.66 1awwA27 ASP 66 HB3 -0.04 0.03 -0.18 -0.04 2.70 2.47 1awwA27 SER 67 H -0.02 -0.09 0.04 -0.55 8.46 7.84 1awwA27 SER 67 HA -0.01 0.25 0.56 -0.75 4.49 4.53 1awwA27 SER 67 HB2 -0.01 0.06 0.05 -0.04 3.95 4.00 1awwA27 SER 67 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87