============================================================================= 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 63.898 -8.841 -0.375 -99.200 -91.000 TYR 17 0.840 53.785 -7.615 4.565 -99.200 -91.000 TYR 33 0.840 53.664 -2.186 -3.350 -99.200 -91.000 PHE 34 1.000 49.996 5.734 -6.630 -99.200 -91.000 TRP 43 1.040 55.716 -2.935 10.624 -99.200 -91.000 TRP6 43 1.020 55.705 -4.954 9.337 -99.200 -91.000 TRP 44 1.040 55.911 3.211 5.554 -99.200 -91.000 TRP6 44 1.020 57.150 3.178 3.510 -99.200 -91.000 TYR 55 0.840 49.116 -1.780 8.960 -99.200 -91.000 TYR 60 0.840 59.461 -7.404 3.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA8 GLY 1 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.66 1awwA8 GLY 1 HA3 -0.00 -0.06 0.16 -0.51 4.01 3.60 1awwA8 SER 2 H -0.00 0.18 0.11 -0.55 8.46 8.20 1awwA8 SER 2 HA -0.00 0.15 0.87 -0.75 4.49 4.75 1awwA8 SER 2 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.83 1awwA8 SER 2 HB3 -0.00 0.02 -0.09 -0.04 3.93 3.81 1awwA8 MET 3 H -0.00 -0.00 0.11 -0.55 8.47 8.03 1awwA8 MET 3 HA -0.01 0.26 0.82 -0.75 4.52 4.84 1awwA8 MET 3 HB2 -0.01 -0.08 0.11 -0.04 2.15 2.13 1awwA8 MET 3 HB3 -0.01 -0.04 -0.13 -0.04 2.03 1.81 1awwA8 MET 3 HG2 -0.00 0.06 -0.33 -0.04 2.63 2.32 1awwA8 MET 3 HG3 -0.00 -0.01 -0.07 -0.04 2.56 2.43 1awwA8 MET 3 HE3 -0.00 0.04 -0.08 -0.04 2.10 2.02 1awwA8 SER 4 H -0.01 -0.02 0.09 -0.55 8.46 7.97 1awwA8 SER 4 HA -0.01 -0.05 0.38 -0.75 4.49 4.06 1awwA8 SER 4 HB2 -0.00 -0.09 -0.34 -0.04 3.95 3.47 1awwA8 SER 4 HB3 -0.01 0.18 0.17 -0.04 3.93 4.23 1awwA8 THR 5 H -0.01 0.03 0.03 -0.55 8.28 7.79 1awwA8 THR 5 HA -0.02 -0.01 0.31 -0.75 4.39 3.92 1awwA8 THR 5 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 1awwA8 THR 5 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.14 1awwA8 SER 6 H -0.02 0.06 -0.09 -0.55 8.46 7.86 1awwA8 SER 6 HA -0.02 0.15 0.31 -0.75 4.49 4.17 1awwA8 SER 6 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.88 1awwA8 SER 6 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 1awwA8 GLU 7 H -0.03 0.55 0.35 -0.55 8.60 8.92 1awwA8 GLU 7 HA -0.05 -0.02 0.35 -0.75 4.29 3.81 1awwA8 GLU 7 HB2 -0.07 0.11 -0.41 -0.04 2.09 1.68 1awwA8 GLU 7 HB3 -0.11 -0.03 0.17 -0.04 1.99 1.98 1awwA8 GLU 7 HG2 -0.03 0.04 0.05 -0.04 2.34 2.36 1awwA8 GLU 7 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1awwA8 LEU 8 H -0.04 0.14 -0.19 -0.55 8.37 7.73 1awwA8 LEU 8 HA -0.10 0.22 0.73 -0.75 4.35 4.44 1awwA8 LEU 8 HB2 -0.05 -0.08 -0.39 -0.04 1.64 1.09 1awwA8 LEU 8 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.64 1awwA8 LEU 8 HG -0.07 0.05 -0.10 -0.04 1.64 1.48 1awwA8 LEU 8 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 1awwA8 LEU 8 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 1awwA8 LYS 9 H -0.07 0.14 -0.14 -0.55 8.42 7.80 1awwA8 LYS 9 HA 0.03 0.21 0.90 -0.75 4.32 4.70 1awwA8 LYS 9 HB2 -0.02 -0.07 -0.01 -0.04 1.87 1.73 1awwA8 LYS 9 HB3 -0.03 0.12 0.11 -0.04 1.79 1.95 1awwA8 LYS 9 HG2 -0.01 -0.09 0.16 -0.04 1.46 1.47 1awwA8 LYS 9 HG3 0.02 0.08 0.14 -0.04 1.46 1.67 1awwA8 LYS 9 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1awwA8 LYS 9 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1awwA8 LYS 9 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1awwA8 LYS 9 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1awwA8 LYS 10 H -0.04 0.05 0.20 -0.55 8.42 8.07 1awwA8 LYS 10 HA -0.12 0.04 0.71 -0.75 4.32 4.18 1awwA8 LYS 10 HB2 -0.19 -0.10 0.20 -0.04 1.87 1.74 1awwA8 LYS 10 HB3 -0.29 0.06 0.23 -0.04 1.79 1.75 1awwA8 LYS 10 HG2 -1.19 0.03 0.19 -0.04 1.46 0.46 1awwA8 LYS 10 HG3 -0.46 -0.08 0.07 -0.04 1.46 0.95 1awwA8 LYS 10 HD2 -0.62 0.04 -0.01 -0.04 1.69 1.07 1awwA8 LYS 10 HD3 -2.26 -0.04 -0.12 -0.04 1.68 -0.77 1awwA8 LYS 10 HE2 -0.14 -0.05 -0.00 -0.04 2.99 2.76 1awwA8 LYS 10 HE3 -0.21 0.00 0.00 -0.04 2.99 2.74 1awwA8 VAL 11 H -0.08 0.48 0.31 -0.55 8.24 8.41 1awwA8 VAL 11 HA 0.05 -0.08 0.75 -0.75 4.13 4.10 1awwA8 VAL 11 HB 0.33 0.16 0.03 -0.04 2.12 2.60 1awwA8 VAL 11 HG13 0.16 -0.03 -0.29 -0.04 0.97 0.78 1awwA8 VAL 11 HG23 0.38 -0.07 -0.23 -0.04 0.95 0.98 1awwA8 VAL 12 H 0.05 0.26 -0.51 -0.55 8.24 7.49 1awwA8 VAL 12 HA -0.14 0.14 0.75 -0.75 4.13 4.13 1awwA8 VAL 12 HB -0.02 0.12 -0.20 -0.04 2.12 1.99 1awwA8 VAL 12 HG13 -0.05 -0.06 -0.14 -0.04 0.97 0.68 1awwA8 VAL 12 HG23 -0.08 -0.02 -0.02 -0.04 0.95 0.79 1awwA8 ALA 13 H -0.07 0.21 0.11 -0.55 8.40 8.11 1awwA8 ALA 13 HA 0.19 0.20 0.96 -0.75 4.34 4.94 1awwA8 ALA 13 HB3 0.19 -0.07 0.02 -0.04 1.41 1.51 1awwA8 LEU 14 H 0.01 0.62 0.40 -0.55 8.37 8.85 1awwA8 LEU 14 HA -0.35 0.12 0.90 -0.75 4.35 4.27 1awwA8 LEU 14 HB2 -0.23 0.18 0.14 -0.04 1.64 1.69 1awwA8 LEU 14 HB3 -0.74 -0.08 0.01 -0.04 1.64 0.80 1awwA8 LEU 14 HG -0.12 -0.07 -0.44 -0.04 1.64 0.98 1awwA8 LEU 14 HD13 -0.10 0.04 -0.14 -0.04 0.93 0.69 1awwA8 LEU 14 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.60 1awwA8 TYR 15 H 0.06 0.18 0.21 -0.55 8.29 8.19 1awwA8 TYR 15 HA 0.04 0.13 0.70 -0.75 4.56 4.68 1awwA8 TYR 15 HB2 -0.31 0.01 -0.02 -0.04 3.06 2.70 1awwA8 TYR 15 HB3 0.05 -0.03 0.15 -0.04 2.98 3.11 1awwA8 TYR 15 HD2 -0.33 -0.06 0.01 -0.04 7.15 6.73 1awwA8 TYR 15 HE2 -0.14 -0.02 -0.01 -0.04 6.85 6.64 1awwA8 ASP 16 H 0.31 0.14 0.15 -0.55 8.40 8.46 1awwA8 ASP 16 HA 0.22 0.05 0.42 -0.75 4.63 4.56 1awwA8 ASP 16 HB2 0.18 0.02 0.14 -0.04 2.71 3.01 1awwA8 ASP 16 HB3 0.14 0.01 0.04 -0.04 2.70 2.85 1awwA8 TYR 17 H 0.17 0.19 -0.10 -0.55 8.29 8.01 1awwA8 TYR 17 HA -0.01 0.09 0.44 -0.75 4.56 4.32 1awwA8 TYR 17 HB2 -0.26 0.16 -0.21 -0.04 3.06 2.71 1awwA8 TYR 17 HB3 -0.05 -0.04 -0.06 -0.04 2.98 2.79 1awwA8 TYR 17 HD2 -0.11 0.04 0.05 -0.04 7.15 7.09 1awwA8 TYR 17 HE2 0.08 0.05 -0.09 -0.04 6.85 6.85 1awwA8 MET 18 H 0.04 0.06 0.05 -0.55 8.47 8.08 1awwA8 MET 18 HA -0.10 0.05 0.44 -0.75 4.52 4.15 1awwA8 MET 18 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 1awwA8 MET 18 HB3 0.01 -0.04 0.11 -0.04 2.03 2.06 1awwA8 MET 18 HG2 0.03 -0.10 0.06 -0.04 2.63 2.58 1awwA8 MET 18 HG3 -0.02 0.04 -0.12 -0.04 2.56 2.43 1awwA8 MET 18 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.07 1awwA8 PRO 19 HA -0.20 -0.04 0.36 -0.51 4.44 4.05 1awwA8 PRO 19 HB2 -0.06 0.06 -0.18 -0.04 2.28 2.06 1awwA8 PRO 19 HB3 -0.09 0.01 0.04 -0.04 2.02 1.94 1awwA8 PRO 19 HG2 -0.05 0.05 0.01 -0.04 2.03 2.00 1awwA8 PRO 19 HG3 -0.08 0.15 -0.01 -0.04 2.03 2.06 1awwA8 PRO 19 HD2 -0.06 0.11 0.16 -0.04 3.68 3.84 1awwA8 PRO 19 HD3 -0.11 0.10 0.12 -0.04 3.65 3.71 1awwA8 MET 20 H -0.07 -0.16 0.15 -0.55 8.47 7.83 1awwA8 MET 20 HA -0.03 0.26 0.84 -0.75 4.52 4.83 1awwA8 MET 20 HB2 -0.04 -0.13 0.12 -0.04 2.15 2.05 1awwA8 MET 20 HB3 -0.02 0.04 0.02 -0.04 2.03 2.03 1awwA8 MET 20 HG2 -0.02 0.19 -0.38 -0.04 2.63 2.37 1awwA8 MET 20 HG3 -0.03 -0.03 -0.11 -0.04 2.56 2.35 1awwA8 MET 20 HE3 0.06 0.02 -0.05 -0.04 2.10 2.08 1awwA8 ASN 21 H -0.05 -0.17 0.13 -0.55 8.53 7.91 1awwA8 ASN 21 HA -0.02 0.28 0.87 -0.75 4.76 5.13 1awwA8 ASN 21 HB2 -0.04 -0.11 0.17 -0.04 2.88 2.86 1awwA8 ASN 21 HB3 -0.03 0.08 0.08 -0.04 2.79 2.88 1awwA8 ASN 21 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 1awwA8 ASN 21 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.66 1awwA8 ALA 22 H -0.02 0.02 0.04 -0.55 8.40 7.90 1awwA8 ALA 22 HA -0.01 0.13 0.42 -0.75 4.34 4.12 1awwA8 ALA 22 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 1awwA8 ASN 23 H -0.01 0.06 0.08 -0.55 8.53 8.12 1awwA8 ASN 23 HA 0.09 0.20 0.58 -0.75 4.76 4.88 1awwA8 ASN 23 HB2 0.01 -0.23 -0.07 -0.04 2.88 2.56 1awwA8 ASN 23 HB3 0.22 0.02 -0.03 -0.04 2.79 2.96 1awwA8 ASN 23 HD21 0.14 0.01 0.05 -0.04 7.03 7.18 1awwA8 ASN 23 HD22 0.34 -0.03 0.05 -0.04 7.74 8.05 1awwA8 ASP 24 H -0.00 -0.04 0.18 -0.55 8.40 7.99 1awwA8 ASP 24 HA 0.12 -0.02 0.49 -0.75 4.63 4.47 1awwA8 ASP 24 HB2 -0.23 0.04 0.10 -0.04 2.71 2.58 1awwA8 ASP 24 HB3 -0.18 -0.28 0.17 -0.04 2.70 2.37 1awwA8 LEU 25 H -0.00 0.48 0.33 -0.55 8.37 8.63 1awwA8 LEU 25 HA -0.05 0.12 0.51 -0.75 4.35 4.18 1awwA8 LEU 25 HB2 -0.02 -0.14 -0.17 -0.04 1.64 1.28 1awwA8 LEU 25 HB3 -0.08 0.11 -0.09 -0.04 1.64 1.55 1awwA8 LEU 25 HG -0.08 0.03 -0.41 -0.04 1.64 1.13 1awwA8 LEU 25 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 1awwA8 LEU 25 HD23 -0.15 0.04 -0.49 -0.04 0.89 0.24 1awwA8 GLN 26 H -0.05 0.13 0.06 -0.55 8.47 8.07 1awwA8 GLN 26 HA -0.08 0.02 0.34 -0.75 4.36 3.89 1awwA8 GLN 26 HB2 0.02 -0.07 0.19 -0.04 2.15 2.24 1awwA8 GLN 26 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1awwA8 GLN 26 HG2 -0.03 0.01 0.08 -0.04 2.40 2.42 1awwA8 GLN 26 HG3 -0.04 0.02 0.10 -0.04 2.39 2.43 1awwA8 GLN 26 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 1awwA8 GLN 26 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 1awwA8 LEU 27 H -0.05 0.33 0.23 -0.55 8.37 8.34 1awwA8 LEU 27 HA 0.14 0.10 0.42 -0.75 4.35 4.26 1awwA8 LEU 27 HB2 0.15 0.05 0.09 -0.04 1.64 1.89 1awwA8 LEU 27 HB3 0.24 -0.04 0.04 -0.04 1.64 1.84 1awwA8 LEU 27 HG -0.94 -0.02 -0.19 -0.04 1.64 0.44 1awwA8 LEU 27 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1awwA8 LEU 27 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.73 1awwA8 ARG 28 H 0.39 0.23 0.00 -0.55 8.46 8.53 1awwA8 ARG 28 HA 0.15 -0.09 0.36 -0.75 4.34 4.00 1awwA8 ARG 28 HB2 0.12 0.25 -0.18 -0.04 1.90 2.05 1awwA8 ARG 28 HB3 0.12 -0.05 -0.15 -0.04 1.80 1.68 1awwA8 ARG 28 HG2 0.05 0.10 -0.21 -0.04 1.67 1.57 1awwA8 ARG 28 HG3 0.08 -0.09 0.01 -0.04 1.67 1.63 1awwA8 ARG 28 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1awwA8 ARG 28 HD3 0.07 0.03 -0.04 -0.04 3.22 3.24 1awwA8 LYS 29 H 0.11 0.04 -0.22 -0.55 8.42 7.79 1awwA8 LYS 29 HA -0.01 -0.01 -0.12 -0.75 4.32 3.43 1awwA8 LYS 29 HB2 0.04 -0.13 -0.14 -0.04 1.87 1.60 1awwA8 LYS 29 HB3 0.03 -0.03 0.02 -0.04 1.79 1.76 1awwA8 LYS 29 HG2 -0.07 -0.01 -0.25 -0.04 1.46 1.08 1awwA8 LYS 29 HG3 -0.21 0.12 -0.18 -0.04 1.46 1.14 1awwA8 LYS 29 HD2 -0.18 0.24 0.14 -0.04 1.69 1.84 1awwA8 LYS 29 HD3 0.02 -0.12 0.01 -0.04 1.68 1.55 1awwA8 LYS 29 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1awwA8 LYS 29 HE3 -0.12 0.03 0.03 -0.04 2.99 2.89 1awwA8 GLY 30 H -0.05 0.46 0.13 -0.55 8.43 8.42 1awwA8 GLY 30 HA2 -0.06 0.01 0.41 -0.51 4.01 3.85 1awwA8 GLY 30 HA3 -0.04 0.11 0.68 -0.51 4.01 4.25 1awwA8 ASP 31 H -0.02 0.46 -0.44 -0.55 8.40 7.85 1awwA8 ASP 31 HA -0.14 0.06 0.56 -0.75 4.63 4.35 1awwA8 ASP 31 HB2 0.02 0.09 0.01 -0.04 2.71 2.78 1awwA8 ASP 31 HB3 -0.14 -0.05 -0.07 -0.04 2.70 2.40 1awwA8 GLU 32 H -0.34 0.11 0.23 -0.55 8.60 8.06 1awwA8 GLU 32 HA -0.56 0.15 1.05 -0.75 4.29 4.18 1awwA8 GLU 32 HB2 -0.26 -0.06 0.06 -0.04 2.09 1.79 1awwA8 GLU 32 HB3 -0.21 0.08 0.04 -0.04 1.99 1.85 1awwA8 GLU 32 HG2 -0.13 0.22 -0.03 -0.04 2.34 2.35 1awwA8 GLU 32 HG3 -0.18 -0.06 -0.41 -0.04 2.34 1.65 1awwA8 TYR 33 H -0.16 0.63 0.30 -0.55 8.29 8.51 1awwA8 TYR 33 HA -0.00 0.13 0.89 -0.75 4.56 4.82 1awwA8 TYR 33 HB2 0.11 -0.03 -0.16 -0.04 3.06 2.93 1awwA8 TYR 33 HB3 0.11 0.17 -0.07 -0.04 2.98 3.15 1awwA8 TYR 33 HD2 0.09 -0.04 -0.23 -0.04 7.15 6.93 1awwA8 TYR 33 HE2 0.07 0.05 -0.23 -0.04 6.85 6.69 1awwA8 PHE 34 H 0.35 0.73 0.31 -0.55 8.34 9.18 1awwA8 PHE 34 HA 0.07 0.10 0.89 -0.75 4.62 4.92 1awwA8 PHE 34 HB2 0.08 0.08 0.15 -0.04 3.15 3.41 1awwA8 PHE 34 HB3 0.04 0.02 -0.06 -0.04 3.06 3.02 1awwA8 PHE 34 HD2 0.04 0.04 -0.10 -0.04 7.28 7.21 1awwA8 PHE 34 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 1awwA8 PHE 34 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1awwA8 ILE 35 H 0.12 0.36 0.06 -0.55 8.25 8.25 1awwA8 ILE 35 HA 0.07 -0.02 0.71 -0.75 4.18 4.20 1awwA8 ILE 35 HB -0.09 0.23 0.10 -0.04 1.89 2.08 1awwA8 ILE 35 HG12 0.05 -0.06 -0.17 -0.04 1.49 1.27 1awwA8 ILE 35 HG13 -0.21 0.05 -0.16 -0.04 1.21 0.83 1awwA8 ILE 35 HG23 -0.41 -0.01 -0.22 -0.04 0.93 0.25 1awwA8 ILE 35 HD13 0.32 -0.02 -0.25 -0.04 0.88 0.89 1awwA8 LEU 36 H 0.01 0.12 0.17 -0.55 8.37 8.13 1awwA8 LEU 36 HA -0.01 0.18 0.80 -0.75 4.35 4.57 1awwA8 LEU 36 HB2 0.01 0.25 0.25 -0.04 1.64 2.11 1awwA8 LEU 36 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1awwA8 LEU 36 HG 0.00 0.01 -0.02 -0.04 1.64 1.58 1awwA8 LEU 36 HD13 0.07 0.03 -0.37 -0.04 0.93 0.62 1awwA8 LEU 36 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1awwA8 GLU 37 H -0.06 0.05 0.14 -0.55 8.60 8.19 1awwA8 GLU 37 HA -0.10 0.14 0.49 -0.75 4.29 4.06 1awwA8 GLU 37 HB2 -0.02 0.11 -0.49 -0.04 2.09 1.65 1awwA8 GLU 37 HB3 -0.00 -0.07 0.00 -0.04 1.99 1.87 1awwA8 GLU 37 HG2 -0.01 -0.16 0.09 -0.04 2.34 2.21 1awwA8 GLU 37 HG3 -0.04 0.13 0.20 -0.04 2.34 2.59 1awwA8 GLU 38 H -0.15 0.23 0.13 -0.55 8.60 8.27 1awwA8 GLU 38 HA -0.27 0.13 0.71 -0.75 4.29 4.11 1awwA8 GLU 38 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 1awwA8 GLU 38 HB3 -0.71 0.06 0.06 -0.04 1.99 1.36 1awwA8 GLU 38 HG2 -0.02 -0.26 -0.04 -0.04 2.34 1.99 1awwA8 GLU 38 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 1awwA8 SER 39 H 0.06 0.03 -0.52 -0.55 8.46 7.48 1awwA8 SER 39 HA 0.10 0.00 0.24 -0.75 4.49 4.08 1awwA8 SER 39 HB2 0.32 0.36 -0.43 -0.04 3.95 4.15 1awwA8 SER 39 HB3 0.23 -0.03 0.14 -0.04 3.93 4.23 1awwA8 ASN 40 H 0.08 -0.08 -0.66 -0.55 8.53 7.32 1awwA8 ASN 40 HA 0.08 -0.04 0.24 -0.75 4.76 4.28 1awwA8 ASN 40 HB2 0.08 0.13 -0.50 -0.04 2.88 2.54 1awwA8 ASN 40 HB3 0.07 -0.01 0.19 -0.04 2.79 3.00 1awwA8 ASN 40 HD21 0.04 -0.08 -0.20 -0.04 7.03 6.75 1awwA8 ASN 40 HD22 0.03 0.01 -0.05 -0.04 7.74 7.69 1awwA8 LEU 41 H 0.23 0.75 -0.31 -0.55 8.37 8.49 1awwA8 LEU 41 HA 0.16 0.06 0.58 -0.75 4.35 4.39 1awwA8 LEU 41 HB2 0.24 -0.15 0.10 -0.04 1.64 1.79 1awwA8 LEU 41 HB3 0.16 0.09 -0.10 -0.04 1.64 1.75 1awwA8 LEU 41 HG 0.26 0.06 -0.12 -0.04 1.64 1.80 1awwA8 LEU 41 HD13 0.40 -0.07 -0.09 -0.04 0.93 1.13 1awwA8 LEU 41 HD23 0.16 -0.04 -0.00 -0.04 0.89 0.97 1awwA8 PRO 42 HA -0.03 0.06 0.40 -0.51 4.44 4.37 1awwA8 PRO 42 HB2 -0.60 -0.03 0.06 -0.04 2.28 1.67 1awwA8 PRO 42 HB3 -0.22 0.02 0.15 -0.04 2.02 1.93 1awwA8 PRO 42 HG2 0.12 0.03 0.12 -0.04 2.03 2.25 1awwA8 PRO 42 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1awwA8 PRO 42 HD2 0.18 0.14 0.24 -0.04 3.68 4.21 1awwA8 PRO 42 HD3 0.10 0.16 0.18 -0.04 3.65 4.04 1awwA8 TRP 43 H 0.31 0.09 -0.23 -0.55 7.97 7.59 1awwA8 TRP 43 HA -0.13 -0.05 0.33 -0.75 4.62 4.01 1awwA8 TRP 43 HB2 0.11 0.05 0.06 -0.04 3.23 3.41 1awwA8 TRP 43 HB3 0.19 0.01 -0.03 -0.04 3.23 3.36 1awwA8 TRP 43 HD1 -0.01 0.03 0.04 -0.04 7.22 7.23 1awwA8 TRP 43 HE1 -0.06 0.03 0.01 -0.04 10.20 10.13 1awwA8 TRP 43 HE3 -0.02 -0.02 -0.12 -0.04 7.59 7.39 1awwA8 TRP 43 HZ2 -0.12 0.02 -0.00 -0.04 7.44 7.30 1awwA8 TRP 43 HZ3 -0.58 0.04 -0.03 -0.04 7.13 6.52 1awwA8 TRP 43 HH2 -0.32 0.03 -0.01 -0.04 7.19 6.86 1awwA8 TRP 44 H 0.14 0.33 0.19 -0.55 7.97 8.08 1awwA8 TRP 44 HA 0.12 0.16 0.65 -0.75 4.62 4.79 1awwA8 TRP 44 HB2 0.07 -0.02 0.12 -0.04 3.23 3.36 1awwA8 TRP 44 HB3 0.05 -0.11 0.16 -0.04 3.23 3.28 1awwA8 TRP 44 HD1 0.08 0.28 -0.43 -0.04 7.22 7.11 1awwA8 TRP 44 HE1 0.01 -0.05 0.02 -0.04 10.20 10.14 1awwA8 TRP 44 HE3 0.05 -0.09 -0.11 -0.04 7.59 7.39 1awwA8 TRP 44 HZ2 -0.01 -0.04 0.03 -0.04 7.44 7.39 1awwA8 TRP 44 HZ3 0.05 -0.01 -0.16 -0.04 7.13 6.97 1awwA8 TRP 44 HH2 0.01 0.06 -0.07 -0.04 7.19 7.15 1awwA8 ARG 45 H 0.21 0.34 0.16 -0.55 8.46 8.61 1awwA8 ARG 45 HA -0.17 0.49 0.97 -0.75 4.34 4.88 1awwA8 ARG 45 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 1awwA8 ARG 45 HB3 -0.08 -0.01 0.19 -0.04 1.80 1.85 1awwA8 ARG 45 HG2 -0.68 0.15 -0.06 -0.04 1.67 1.05 1awwA8 ARG 45 HG3 -0.10 -0.03 -0.30 -0.04 1.67 1.20 1awwA8 ARG 45 HD2 -0.11 -0.01 -0.01 -0.04 3.22 3.04 1awwA8 ARG 45 HD3 -0.21 -0.00 -0.06 -0.04 3.22 2.91 1awwA8 ALA 46 H 0.12 0.16 -0.02 -0.55 8.40 8.11 1awwA8 ALA 46 HA 0.10 0.08 0.96 -0.75 4.34 4.73 1awwA8 ALA 46 HB3 0.21 -0.04 -0.03 -0.04 1.41 1.52 1awwA8 ARG 47 H 0.19 0.50 0.34 -0.55 8.46 8.94 1awwA8 ARG 47 HA 0.08 0.32 1.05 -0.75 4.34 5.03 1awwA8 ARG 47 HB2 0.13 -0.03 0.05 -0.04 1.90 2.00 1awwA8 ARG 47 HB3 0.10 0.01 -0.11 -0.04 1.80 1.76 1awwA8 ARG 47 HG2 0.04 -0.02 -0.83 -0.04 1.67 0.81 1awwA8 ARG 47 HG3 0.04 -0.04 -0.45 -0.04 1.67 1.18 1awwA8 ARG 47 HD2 0.01 0.01 -0.21 -0.04 3.22 2.99 1awwA8 ARG 47 HD3 0.00 -0.00 -0.17 -0.04 3.22 3.01 1awwA8 ASP 48 H 0.13 0.37 0.19 -0.55 8.40 8.55 1awwA8 ASP 48 HA 0.43 0.22 0.77 -0.75 4.63 5.29 1awwA8 ASP 48 HB2 0.29 -0.03 0.18 -0.04 2.71 3.11 1awwA8 ASP 48 HB3 0.23 0.10 -0.07 -0.04 2.70 2.92 1awwA8 LYS 49 H 0.16 0.24 0.17 -0.55 8.42 8.44 1awwA8 LYS 49 HA 0.14 0.14 0.50 -0.75 4.32 4.35 1awwA8 LYS 49 HB2 0.07 -0.00 0.11 -0.04 1.87 2.01 1awwA8 LYS 49 HB3 0.07 0.03 0.12 -0.04 1.79 1.96 1awwA8 LYS 49 HG2 0.07 0.01 0.06 -0.04 1.46 1.56 1awwA8 LYS 49 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 1awwA8 LYS 49 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 1awwA8 LYS 49 HD3 0.11 -0.01 0.04 -0.04 1.68 1.79 1awwA8 LYS 49 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1awwA8 LYS 49 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.94 1awwA8 ASN 50 H 0.10 0.02 -0.32 -0.55 8.53 7.78 1awwA8 ASN 50 HA 0.05 0.18 0.54 -0.75 4.76 4.77 1awwA8 ASN 50 HB2 0.06 -0.06 0.05 -0.04 2.88 2.89 1awwA8 ASN 50 HB3 0.04 0.05 0.11 -0.04 2.79 2.95 1awwA8 ASN 50 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 1awwA8 ASN 50 HD22 0.05 0.03 -0.01 -0.04 7.74 7.76 1awwA8 GLY 51 H 0.07 0.24 -0.66 -0.55 8.43 7.54 1awwA8 GLY 51 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 1awwA8 GLY 51 HA3 0.02 0.07 0.34 -0.51 4.01 3.92 1awwA8 GLN 52 H 0.06 -0.07 -0.37 -0.55 8.47 7.54 1awwA8 GLN 52 HA 0.02 0.21 0.87 -0.75 4.36 4.70 1awwA8 GLN 52 HB2 0.04 -0.15 -0.06 -0.04 2.15 1.93 1awwA8 GLN 52 HB3 0.02 0.06 -0.08 -0.04 2.02 1.98 1awwA8 GLN 52 HG2 0.01 0.04 -0.00 -0.04 2.40 2.41 1awwA8 GLN 52 HG3 0.02 0.18 -0.24 -0.04 2.39 2.31 1awwA8 GLN 52 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1awwA8 GLN 52 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.63 1awwA8 GLU 53 H 0.01 0.17 0.13 -0.55 8.60 8.36 1awwA8 GLU 53 HA 0.02 0.24 0.80 -0.75 4.29 4.60 1awwA8 GLU 53 HB2 0.00 -0.04 -0.09 -0.04 2.09 1.92 1awwA8 GLU 53 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1awwA8 GLU 53 HG2 -0.05 0.07 -0.13 -0.04 2.34 2.18 1awwA8 GLU 53 HG3 0.00 0.02 -0.34 -0.04 2.34 1.98 1awwA8 GLY 54 H -0.02 0.54 0.21 -0.55 8.43 8.61 1awwA8 GLY 54 HA2 -0.03 0.16 0.46 -0.51 4.01 4.09 1awwA8 GLY 54 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 1awwA8 TYR 55 H 0.18 -0.01 0.25 -0.55 8.29 8.17 1awwA8 TYR 55 HA 0.19 0.56 0.96 -0.75 4.56 5.52 1awwA8 TYR 55 HB2 0.13 -0.16 0.04 -0.04 3.06 3.03 1awwA8 TYR 55 HB3 0.38 -0.03 -0.02 -0.04 2.98 3.27 1awwA8 TYR 55 HD2 0.17 -0.10 -0.19 -0.04 7.15 6.98 1awwA8 TYR 55 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 1awwA8 ILE 56 H 0.36 0.27 0.10 -0.55 8.25 8.43 1awwA8 ILE 56 HA 0.15 0.21 0.74 -0.75 4.18 4.52 1awwA8 ILE 56 HB 0.23 -0.12 -0.01 -0.04 1.89 1.95 1awwA8 ILE 56 HG12 -0.18 0.01 -0.28 -0.04 1.49 1.00 1awwA8 ILE 56 HG13 -0.01 0.29 -0.27 -0.04 1.21 1.18 1awwA8 ILE 56 HG23 -0.08 0.02 -0.23 -0.04 0.93 0.61 1awwA8 ILE 56 HD13 0.08 -0.03 -0.53 -0.04 0.88 0.36 1awwA8 PRO 57 HA -1.16 0.05 0.27 -0.51 4.44 3.09 1awwA8 PRO 57 HB2 -0.59 -0.20 0.06 -0.04 2.28 1.51 1awwA8 PRO 57 HB3 -1.87 0.06 0.07 -0.04 2.02 0.25 1awwA8 PRO 57 HG2 -1.17 0.04 0.08 -0.04 2.03 0.95 1awwA8 PRO 57 HG3 -1.41 0.07 0.05 -0.04 2.03 0.70 1awwA8 PRO 57 HD2 -0.36 0.17 0.16 -0.04 3.68 3.60 1awwA8 PRO 57 HD3 -0.14 0.13 0.01 -0.04 3.65 3.61 1awwA8 SER 58 H -1.00 0.47 0.27 -0.55 8.46 7.65 1awwA8 SER 58 HA -2.25 0.09 0.40 -0.75 4.49 1.97 1awwA8 SER 58 HB2 -0.32 0.17 0.26 -0.04 3.95 4.02 1awwA8 SER 58 HB3 -0.32 -0.17 0.20 -0.04 3.93 3.60 1awwA8 ASN 59 H -0.44 -0.05 -0.30 -0.55 8.53 7.20 1awwA8 ASN 59 HA -0.14 0.14 0.46 -0.75 4.76 4.47 1awwA8 ASN 59 HB2 -0.14 0.04 0.01 -0.04 2.88 2.75 1awwA8 ASN 59 HB3 -0.19 -0.03 0.06 -0.04 2.79 2.60 1awwA8 ASN 59 HD21 0.07 -0.01 -0.08 -0.04 7.03 6.97 1awwA8 ASN 59 HD22 -0.25 0.05 -0.30 -0.04 7.74 7.21 1awwA8 TYR 60 H -0.14 -0.00 -0.22 -0.55 8.29 7.37 1awwA8 TYR 60 HA -0.03 -0.03 0.34 -0.75 4.56 4.09 1awwA8 TYR 60 HB2 -0.39 0.05 0.12 -0.04 3.06 2.79 1awwA8 TYR 60 HB3 -0.13 -0.01 -0.04 -0.04 2.98 2.76 1awwA8 TYR 60 HD2 -0.16 -0.05 -0.05 -0.04 7.15 6.84 1awwA8 TYR 60 HE2 -0.05 0.09 -0.05 -0.04 6.85 6.80 1awwA8 VAL 61 H -0.18 0.27 -0.65 -0.55 8.24 7.13 1awwA8 VAL 61 HA 0.07 0.08 0.92 -0.75 4.13 4.44 1awwA8 VAL 61 HB 0.26 0.09 0.00 -0.04 2.12 2.43 1awwA8 VAL 61 HG13 0.19 -0.07 -0.26 -0.04 0.97 0.79 1awwA8 VAL 61 HG23 -0.21 0.04 -0.16 -0.04 0.95 0.58 1awwA8 THR 62 H 0.08 0.28 -0.00 -0.55 8.28 8.08 1awwA8 THR 62 HA 0.11 0.25 0.80 -0.75 4.39 4.80 1awwA8 THR 62 HB -0.00 0.09 -0.18 -0.04 4.32 4.19 1awwA8 THR 62 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1awwA8 GLU 63 H 0.03 0.13 0.12 -0.55 8.60 8.34 1awwA8 GLU 63 HA 0.04 0.21 0.60 -0.75 4.29 4.38 1awwA8 GLU 63 HB2 0.01 -0.01 0.14 -0.04 2.09 2.20 1awwA8 GLU 63 HB3 -0.00 -0.04 -0.03 -0.04 1.99 1.87 1awwA8 GLU 63 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 1awwA8 GLU 63 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1awwA8 ALA 64 H -0.02 0.34 -0.16 -0.55 8.40 8.01 1awwA8 ALA 64 HA -0.08 0.03 -0.11 -0.75 4.34 3.42 1awwA8 ALA 64 HB3 -0.11 0.01 -0.07 -0.04 1.41 1.19 1awwA8 GLU 65 H -0.04 -0.08 -0.17 -0.55 8.60 7.76 1awwA8 GLU 65 HA -0.03 -0.05 0.27 -0.75 4.29 3.74 1awwA8 GLU 65 HB2 -0.03 0.31 -0.52 -0.04 2.09 1.80 1awwA8 GLU 65 HB3 -0.03 -0.14 0.12 -0.04 1.99 1.90 1awwA8 GLU 65 HG2 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1awwA8 GLU 65 HG3 -0.02 -0.05 -0.26 -0.04 2.34 1.97 1awwA8 ASP 66 H -0.03 -0.03 0.12 -0.55 8.40 7.91 1awwA8 ASP 66 HA -0.03 -0.07 0.33 -0.75 4.63 4.11 1awwA8 ASP 66 HB2 -0.05 0.35 -0.47 -0.04 2.71 2.50 1awwA8 ASP 66 HB3 -0.04 -0.11 0.13 -0.04 2.70 2.64 1awwA8 SER 67 H -0.03 0.02 0.06 -0.55 8.46 7.97 1awwA8 SER 67 HA -0.02 0.18 0.47 -0.75 4.49 4.37 1awwA8 SER 67 HB2 -0.01 0.03 0.06 -0.04 3.95 3.99 1awwA8 SER 67 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.87