============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 8 1.000 -14.548 13.108 -16.764 -99.200 -91.000 TYR 30 0.840 0.037 1.157 -6.593 -99.200 -91.000 TRP 32 1.040 -5.697 -1.623 -5.723 -99.200 -91.000 TRP6 32 1.020 -6.683 -1.603 -3.592 -99.200 -91.000 TYR 33 0.840 -3.372 -9.568 -8.614 -99.200 -91.000 TYR 34 0.840 -11.917 -10.024 -9.750 -99.200 -91.000 TRP 40 1.040 -6.060 -14.081 -3.893 -99.200 -91.000 TRP6 40 1.020 -7.337 -12.444 -2.797 -99.200 -91.000 TRP 41 1.040 -10.159 -14.014 -12.730 -99.200 -91.000 TRP6 41 1.020 -8.853 -13.442 -14.596 -99.200 -91.000 TYR 43 0.840 -9.908 -5.432 -9.569 -99.200 -91.000 PHE 55 1.000 -5.689 2.022 0.769 -99.200 -91.000 PHE 69 1.000 -23.539 -8.495 -14.276 -99.200 -91.000 TYR 71 0.840 -19.737 -6.850 -9.372 -99.200 -91.000 TYR 81 0.840 -20.322 -3.747 -0.999 -99.200 -91.000 HIS 86 0.900 -23.493 -6.220 0.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujrA8 PRO 1 HA 0.01 -0.10 0.23 -0.51 4.44 4.07 1ujrA8 PRO 1 HB2 0.02 -0.00 -0.10 -0.04 2.28 2.15 1ujrA8 PRO 1 HB3 0.02 -0.01 0.04 -0.04 2.02 2.04 1ujrA8 PRO 1 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1ujrA8 PRO 1 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 1ujrA8 PRO 1 HD2 0.01 -0.01 0.08 -0.04 3.68 3.72 1ujrA8 PRO 1 HD3 0.02 -0.01 0.05 -0.04 3.65 3.67 1ujrA8 SER 2 H 0.01 -0.02 0.08 -0.55 8.46 7.98 1ujrA8 SER 2 HA 0.01 0.19 0.81 -0.75 4.49 4.75 1ujrA8 SER 2 HB2 0.01 -0.04 -0.15 -0.04 3.95 3.73 1ujrA8 SER 2 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 1ujrA8 SER 3 H 0.01 0.04 0.10 -0.55 8.46 8.06 1ujrA8 SER 3 HA 0.01 -0.01 0.36 -0.75 4.49 4.09 1ujrA8 SER 3 HB2 0.01 0.22 -0.23 -0.04 3.95 3.92 1ujrA8 SER 3 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 1ujrA8 GLY 4 H 0.01 0.06 -0.00 -0.55 8.43 7.95 1ujrA8 GLY 4 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1ujrA8 GLY 4 HA3 0.01 0.16 0.61 -0.51 4.01 4.28 1ujrA8 SER 5 H 0.01 0.30 0.22 -0.55 8.46 8.44 1ujrA8 SER 5 HA 0.01 0.09 0.39 -0.75 4.49 4.22 1ujrA8 SER 5 HB2 -0.00 -0.06 -0.43 -0.04 3.95 3.41 1ujrA8 SER 5 HB3 -0.01 -0.01 -0.07 -0.04 3.93 3.80 1ujrA8 SER 6 H 0.01 0.35 0.24 -0.55 8.46 8.51 1ujrA8 SER 6 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1ujrA8 SER 6 HB2 0.02 -0.02 -0.36 -0.04 3.95 3.54 1ujrA8 SER 6 HB3 0.04 0.03 -0.06 -0.04 3.93 3.90 1ujrA8 GLY 7 H 0.03 0.22 0.17 -0.55 8.43 8.30 1ujrA8 GLY 7 HA2 0.05 0.17 0.58 -0.51 4.01 4.30 1ujrA8 GLY 7 HA3 -0.10 0.02 0.33 -0.51 4.01 3.74 1ujrA8 PHE 8 H -0.48 0.24 0.07 -0.55 8.34 7.61 1ujrA8 PHE 8 HA -0.02 0.07 0.60 -0.75 4.62 4.51 1ujrA8 PHE 8 HB2 -0.01 0.00 -0.00 -0.04 3.15 3.10 1ujrA8 PHE 8 HB3 -0.01 0.14 -0.13 -0.04 3.06 3.01 1ujrA8 PHE 8 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.07 1ujrA8 PHE 8 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1ujrA8 PHE 8 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 1ujrA8 LEU 9 H 0.03 0.27 0.09 -0.55 8.37 8.22 1ujrA8 LEU 9 HA 0.03 0.10 0.53 -0.75 4.35 4.26 1ujrA8 LEU 9 HB2 -0.10 -0.06 -0.20 -0.04 1.64 1.24 1ujrA8 LEU 9 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.43 1ujrA8 LEU 9 HG -0.12 0.23 0.32 -0.04 1.64 2.03 1ujrA8 LEU 9 HD13 -0.24 -0.03 -0.09 -0.04 0.93 0.53 1ujrA8 LEU 9 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 1ujrA8 ASP 10 H 0.02 0.27 0.03 -0.55 8.40 8.17 1ujrA8 ASP 10 HA -0.01 -0.04 0.44 -0.75 4.63 4.26 1ujrA8 ASP 10 HB2 0.01 -0.04 -0.33 -0.04 2.71 2.31 1ujrA8 ASP 10 HB3 0.00 0.03 -0.03 -0.04 2.70 2.66 1ujrA8 LYS 11 H -0.01 0.10 0.05 -0.55 8.42 8.01 1ujrA8 LYS 11 HA 0.00 0.19 0.66 -0.75 4.32 4.42 1ujrA8 LYS 11 HB2 0.00 -0.12 -0.09 -0.04 1.87 1.62 1ujrA8 LYS 11 HB3 0.01 0.08 0.03 -0.04 1.79 1.86 1ujrA8 LYS 11 HG2 0.01 0.14 0.32 -0.04 1.46 1.89 1ujrA8 LYS 11 HG3 0.02 -0.06 -0.05 -0.04 1.46 1.33 1ujrA8 LYS 11 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1ujrA8 LYS 11 HD3 0.01 0.04 0.06 -0.04 1.68 1.74 1ujrA8 LYS 11 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1ujrA8 LYS 11 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1ujrA8 PRO 12 HA 0.00 -0.00 0.60 -0.51 4.44 4.52 1ujrA8 PRO 12 HB2 -0.00 0.08 0.04 -0.04 2.28 2.36 1ujrA8 PRO 12 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.08 1ujrA8 PRO 12 HG2 -0.00 0.08 0.05 -0.04 2.03 2.12 1ujrA8 PRO 12 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 1ujrA8 PRO 12 HD2 0.00 0.16 0.21 -0.04 3.68 4.01 1ujrA8 PRO 12 HD3 -0.00 0.12 0.08 -0.04 3.65 3.81 1ujrA8 THR 13 H 0.01 0.23 0.26 -0.55 8.28 8.23 1ujrA8 THR 13 HA 0.01 0.08 0.39 -0.75 4.39 4.12 1ujrA8 THR 13 HB 0.01 0.24 -0.23 -0.04 4.32 4.29 1ujrA8 THR 13 HG23 0.02 0.03 -0.16 -0.04 1.22 1.07 1ujrA8 LEU 14 H 0.02 0.18 0.20 -0.55 8.37 8.22 1ujrA8 LEU 14 HA 0.03 0.14 0.93 -0.75 4.35 4.69 1ujrA8 LEU 14 HB2 0.02 -0.03 0.10 -0.04 1.64 1.69 1ujrA8 LEU 14 HB3 0.03 0.14 0.06 -0.04 1.64 1.82 1ujrA8 LEU 14 HG 0.04 -0.10 0.15 -0.04 1.64 1.69 1ujrA8 LEU 14 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1ujrA8 LEU 14 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1ujrA8 LEU 15 H 0.05 0.07 0.16 -0.55 8.37 8.10 1ujrA8 LEU 15 HA 0.05 0.11 0.39 -0.75 4.35 4.16 1ujrA8 LEU 15 HB2 0.06 -0.08 0.23 -0.04 1.64 1.81 1ujrA8 LEU 15 HB3 0.09 0.08 0.17 -0.04 1.64 1.94 1ujrA8 LEU 15 HG 0.07 0.04 0.03 -0.04 1.64 1.74 1ujrA8 LEU 15 HD13 0.09 0.01 0.10 -0.04 0.93 1.09 1ujrA8 LEU 15 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 1ujrA8 SER 16 H 0.05 0.14 0.26 -0.55 8.46 8.36 1ujrA8 SER 16 HA 0.03 0.35 0.91 -0.75 4.49 5.02 1ujrA8 SER 16 HB2 0.03 -0.31 0.09 -0.04 3.95 3.72 1ujrA8 SER 16 HB3 0.02 0.11 0.18 -0.04 3.93 4.20 1ujrA8 PRO 17 HA 0.02 0.15 0.55 -0.51 4.44 4.66 1ujrA8 PRO 17 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 1ujrA8 PRO 17 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 1ujrA8 PRO 17 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1ujrA8 PRO 17 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 1ujrA8 PRO 17 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 1ujrA8 PRO 17 HD3 0.02 0.24 0.24 -0.04 3.65 4.11 1ujrA8 GLU 18 H 0.02 0.10 -0.30 -0.55 8.60 7.88 1ujrA8 GLU 18 HA 0.02 0.23 0.73 -0.75 4.29 4.52 1ujrA8 GLU 18 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 1ujrA8 GLU 18 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.89 1ujrA8 GLU 18 HG2 0.01 0.07 -0.04 -0.04 2.34 2.34 1ujrA8 GLU 18 HG3 0.01 -0.01 -0.12 -0.04 2.34 2.17 1ujrA8 GLU 19 H 0.03 0.17 -0.20 -0.55 8.60 8.06 1ujrA8 GLU 19 HA 0.05 0.04 0.47 -0.75 4.29 4.10 1ujrA8 GLU 19 HB2 0.05 -0.10 0.23 -0.04 2.09 2.22 1ujrA8 GLU 19 HB3 0.06 0.10 0.03 -0.04 1.99 2.14 1ujrA8 GLU 19 HG2 0.08 0.13 0.07 -0.04 2.34 2.57 1ujrA8 GLU 19 HG3 0.07 -0.05 0.07 -0.04 2.34 2.40 1ujrA8 LEU 20 H 0.03 0.11 -0.47 -0.55 8.37 7.49 1ujrA8 LEU 20 HA 0.03 0.20 0.65 -0.75 4.35 4.47 1ujrA8 LEU 20 HB2 0.02 -0.00 0.09 -0.04 1.64 1.71 1ujrA8 LEU 20 HB3 0.02 0.06 -0.03 -0.04 1.64 1.64 1ujrA8 LEU 20 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1ujrA8 LEU 20 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1ujrA8 LEU 20 HD23 0.01 0.01 0.08 -0.04 0.89 0.94 1ujrA8 LYS 21 H 0.02 0.12 -0.27 -0.55 8.42 7.73 1ujrA8 LYS 21 HA 0.01 0.14 0.54 -0.75 4.32 4.25 1ujrA8 LYS 21 HB2 0.01 0.05 0.20 -0.04 1.87 2.09 1ujrA8 LYS 21 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1ujrA8 LYS 21 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1ujrA8 LYS 21 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1ujrA8 LYS 21 HD2 0.01 0.17 0.12 -0.04 1.69 1.95 1ujrA8 LYS 21 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 1ujrA8 LYS 21 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1ujrA8 LYS 21 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 1ujrA8 ALA 22 H 0.03 0.13 -0.86 -0.55 8.40 7.15 1ujrA8 ALA 22 HA 0.02 -0.04 0.08 -0.75 4.34 3.65 1ujrA8 ALA 22 HB3 0.05 0.06 0.06 -0.04 1.41 1.53 1ujrA8 ALA 23 H 0.01 0.16 -0.85 -0.55 8.40 7.17 1ujrA8 ALA 23 HA -0.01 0.05 0.29 -0.75 4.34 3.91 1ujrA8 ALA 23 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 1ujrA8 SER 24 H -0.00 0.14 0.03 -0.55 8.46 8.09 1ujrA8 SER 24 HA -0.01 0.25 0.90 -0.75 4.49 4.87 1ujrA8 SER 24 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 1ujrA8 SER 24 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 1ujrA8 ARG 25 H 0.00 0.25 0.09 -0.55 8.46 8.25 1ujrA8 ARG 25 HA 0.00 0.08 0.32 -0.75 4.34 3.98 1ujrA8 ARG 25 HB2 0.01 0.06 -0.07 -0.04 1.90 1.86 1ujrA8 ARG 25 HB3 0.01 -0.07 -0.15 -0.04 1.80 1.55 1ujrA8 ARG 25 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.60 1ujrA8 ARG 25 HG3 0.00 0.05 0.05 -0.04 1.67 1.73 1ujrA8 ARG 25 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 1ujrA8 ARG 25 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1ujrA8 GLY 26 H 0.00 0.31 -1.01 -0.55 8.43 7.18 1ujrA8 GLY 26 HA2 0.02 -0.31 -0.44 -0.51 4.01 2.76 1ujrA8 GLY 26 HA3 0.00 0.26 0.01 -0.51 4.01 3.77 1ujrA8 ASN 27 H -0.00 0.32 -0.70 -0.55 8.53 7.60 1ujrA8 ASN 27 HA 0.00 -0.02 0.24 -0.75 4.76 4.23 1ujrA8 ASN 27 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 1ujrA8 ASN 27 HB3 0.00 -0.04 -0.02 -0.04 2.79 2.70 1ujrA8 ASN 27 HD21 -0.01 0.39 0.11 -0.04 7.03 7.48 1ujrA8 ASN 27 HD22 -0.01 -0.09 0.04 -0.04 7.74 7.64 1ujrA8 GLY 28 H 0.00 0.79 -0.35 -0.55 8.43 8.33 1ujrA8 GLY 28 HA2 -0.00 -0.23 0.42 -0.51 4.01 3.69 1ujrA8 GLY 28 HA3 -0.01 0.15 0.49 -0.51 4.01 4.14 1ujrA8 GLU 29 H -0.01 0.68 0.34 -0.55 8.60 9.06 1ujrA8 GLU 29 HA -0.06 0.16 0.85 -0.75 4.29 4.49 1ujrA8 GLU 29 HB2 -0.10 0.03 -0.12 -0.04 2.09 1.86 1ujrA8 GLU 29 HB3 -0.25 -0.09 0.07 -0.04 1.99 1.68 1ujrA8 GLU 29 HG2 -0.14 0.18 0.11 -0.04 2.34 2.45 1ujrA8 GLU 29 HG3 -0.16 -0.05 -0.06 -0.04 2.34 2.03 1ujrA8 TYR 30 H -0.61 0.15 0.17 -0.55 8.29 7.45 1ujrA8 TYR 30 HA 0.02 0.02 1.16 -0.75 4.56 5.01 1ujrA8 TYR 30 HB2 -0.05 0.14 0.04 -0.04 3.06 3.15 1ujrA8 TYR 30 HB3 -0.01 0.05 -0.06 -0.04 2.98 2.91 1ujrA8 TYR 30 HD2 0.11 0.02 -0.27 -0.04 7.15 6.97 1ujrA8 TYR 30 HE2 0.19 -0.03 -0.05 -0.04 6.85 6.92 1ujrA8 ALA 31 H 0.19 0.73 0.12 -0.55 8.40 8.90 1ujrA8 ALA 31 HA 0.41 0.13 0.80 -0.75 4.34 4.93 1ujrA8 ALA 31 HB3 0.30 0.00 -0.20 -0.04 1.41 1.48 1ujrA8 TRP 32 H 0.65 0.05 0.12 -0.55 7.97 8.25 1ujrA8 TRP 32 HA 0.29 0.31 1.08 -0.75 4.62 5.54 1ujrA8 TRP 32 HB2 0.44 -0.19 0.09 -0.04 3.23 3.52 1ujrA8 TRP 32 HB3 0.47 0.09 -0.01 -0.04 3.23 3.74 1ujrA8 TRP 32 HD1 0.26 -0.08 -0.24 -0.04 7.22 7.12 1ujrA8 TRP 32 HE1 0.14 0.01 -0.15 -0.04 10.20 10.15 1ujrA8 TRP 32 HE3 0.15 0.02 -0.13 -0.04 7.59 7.59 1ujrA8 TRP 32 HZ2 0.18 0.03 -0.20 -0.04 7.44 7.41 1ujrA8 TRP 32 HZ3 -0.10 0.03 -0.17 -0.04 7.13 6.85 1ujrA8 TRP 32 HH2 -0.64 0.07 -0.10 -0.04 7.19 6.48 1ujrA8 TYR 33 H 0.39 0.88 0.39 -0.55 8.29 9.41 1ujrA8 TYR 33 HA -0.05 0.18 1.02 -0.75 4.56 4.96 1ujrA8 TYR 33 HB2 -0.12 0.02 -0.07 -0.04 3.06 2.85 1ujrA8 TYR 33 HB3 0.18 -0.02 -0.22 -0.04 2.98 2.88 1ujrA8 TYR 33 HD2 0.06 -0.11 -0.65 -0.04 7.15 6.41 1ujrA8 TYR 33 HE2 0.01 0.01 -0.22 -0.04 6.85 6.61 1ujrA8 TYR 34 H -0.14 0.81 0.29 -0.55 8.29 8.70 1ujrA8 TYR 34 HA 0.36 0.41 1.10 -0.75 4.56 5.68 1ujrA8 TYR 34 HB2 0.08 0.06 -0.06 -0.04 3.06 3.10 1ujrA8 TYR 34 HB3 -0.14 -0.11 -0.22 -0.04 2.98 2.47 1ujrA8 TYR 34 HD2 -0.64 0.09 -0.24 -0.04 7.15 6.32 1ujrA8 TYR 34 HE2 -0.14 -0.00 -0.15 -0.04 6.85 6.52 1ujrA8 GLU 35 H 0.01 0.72 0.28 -0.55 8.60 9.07 1ujrA8 GLU 35 HA -0.73 0.12 0.56 -0.75 4.29 3.49 1ujrA8 GLU 35 HB2 -0.33 -0.14 0.35 -0.04 2.09 1.93 1ujrA8 GLU 35 HB3 -0.11 -0.01 0.23 -0.04 1.99 2.06 1ujrA8 GLU 35 HG2 -0.25 -0.01 0.08 -0.04 2.34 2.13 1ujrA8 GLU 35 HG3 -0.43 0.23 0.12 -0.04 2.34 2.21 1ujrA8 GLY 36 H -0.28 0.43 0.00 -0.55 8.43 8.03 1ujrA8 GLY 36 HA2 0.19 0.22 0.74 -0.51 4.01 4.64 1ujrA8 GLY 36 HA3 0.06 -0.18 0.22 -0.51 4.01 3.60 1ujrA8 ARG 37 H 0.32 0.07 0.10 -0.55 8.46 8.40 1ujrA8 ARG 37 HA 0.04 0.22 0.53 -0.75 4.34 4.39 1ujrA8 ARG 37 HB2 0.25 -0.05 0.12 -0.04 1.90 2.18 1ujrA8 ARG 37 HB3 0.09 0.02 -0.04 -0.04 1.80 1.82 1ujrA8 ARG 37 HG2 0.07 -0.00 0.00 -0.04 1.67 1.70 1ujrA8 ARG 37 HG3 0.04 0.07 0.08 -0.04 1.67 1.82 1ujrA8 ARG 37 HD2 0.12 -0.05 -0.02 -0.04 3.22 3.23 1ujrA8 ARG 37 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.25 1ujrA8 ASN 38 H -0.15 -0.10 -0.05 -0.55 8.53 7.68 1ujrA8 ASN 38 HA -0.08 0.22 0.64 -0.75 4.76 4.79 1ujrA8 ASN 38 HB2 -0.27 -0.11 0.08 -0.04 2.88 2.54 1ujrA8 ASN 38 HB3 -0.14 0.05 -0.06 -0.04 2.79 2.61 1ujrA8 ASN 38 HD21 -0.17 0.00 0.00 -0.04 7.03 6.82 1ujrA8 ASN 38 HD22 -0.09 0.02 -0.00 -0.04 7.74 7.62 1ujrA8 GLY 39 H -0.22 -0.13 -0.26 -0.55 8.43 7.28 1ujrA8 GLY 39 HA2 -0.24 0.22 0.42 -0.51 4.01 3.90 1ujrA8 GLY 39 HA3 -0.11 0.05 0.29 -0.51 4.01 3.73 1ujrA8 TRP 40 H 0.05 0.25 0.07 -0.55 7.97 7.80 1ujrA8 TRP 40 HA -0.08 0.16 0.82 -0.75 4.62 4.77 1ujrA8 TRP 40 HB2 0.02 0.01 0.02 -0.04 3.23 3.24 1ujrA8 TRP 40 HB3 0.18 0.02 -0.19 -0.04 3.23 3.20 1ujrA8 TRP 40 HD1 -0.06 -0.02 -0.13 -0.04 7.22 6.97 1ujrA8 TRP 40 HE1 -0.04 0.04 -0.09 -0.04 10.20 10.06 1ujrA8 TRP 40 HE3 0.06 -0.09 -0.45 -0.04 7.59 7.07 1ujrA8 TRP 40 HZ2 -0.01 0.03 -0.07 -0.04 7.44 7.34 1ujrA8 TRP 40 HZ3 0.08 0.12 -0.48 -0.04 7.13 6.81 1ujrA8 TRP 40 HH2 0.03 0.06 -0.21 -0.04 7.19 7.03 1ujrA8 TRP 41 H -0.21 0.81 0.08 -0.55 7.97 8.10 1ujrA8 TRP 41 HA -0.28 0.09 0.82 -0.75 4.62 4.49 1ujrA8 TRP 41 HB2 -1.08 0.17 0.07 -0.04 3.23 2.35 1ujrA8 TRP 41 HB3 -1.42 0.01 -0.06 -0.04 3.23 1.72 1ujrA8 TRP 41 HD1 -0.15 -0.18 0.15 -0.04 7.22 6.99 1ujrA8 TRP 41 HE1 -0.03 0.01 0.05 -0.04 10.20 10.19 1ujrA8 TRP 41 HE3 -0.19 0.09 0.10 -0.04 7.59 7.55 1ujrA8 TRP 41 HZ2 -0.01 0.01 0.02 -0.04 7.44 7.42 1ujrA8 TRP 41 HZ3 -0.04 0.06 0.07 -0.04 7.13 7.18 1ujrA8 TRP 41 HH2 -0.01 -0.00 0.03 -0.04 7.19 7.17 1ujrA8 GLN 42 H 0.09 0.16 0.18 -0.55 8.47 8.36 1ujrA8 GLN 42 HA -0.85 0.12 0.82 -0.75 4.36 3.69 1ujrA8 GLN 42 HB2 -1.31 -0.00 -0.00 -0.04 2.15 0.79 1ujrA8 GLN 42 HB3 -0.17 -0.03 0.15 -0.04 2.02 1.93 1ujrA8 GLN 42 HG2 -0.14 0.19 -0.20 -0.04 2.40 2.21 1ujrA8 GLN 42 HG3 -0.53 -0.05 -0.11 -0.04 2.39 1.66 1ujrA8 GLN 42 HE21 0.22 0.01 -0.04 -0.04 6.97 7.12 1ujrA8 GLN 42 HE22 0.11 0.01 0.02 -0.04 7.69 7.79 1ujrA8 TYR 43 H -0.13 0.40 0.22 -0.55 8.29 8.24 1ujrA8 TYR 43 HA 0.13 0.07 0.30 -0.75 4.56 4.30 1ujrA8 TYR 43 HB2 0.14 0.06 0.01 -0.04 3.06 3.23 1ujrA8 TYR 43 HB3 0.08 -0.33 0.05 -0.04 2.98 2.73 1ujrA8 TYR 43 HD2 0.19 -0.02 -0.06 -0.04 7.15 7.22 1ujrA8 TYR 43 HE2 -0.00 0.03 -0.22 -0.04 6.85 6.62 1ujrA8 ASP 44 H 0.19 -0.02 0.11 -0.55 8.40 8.13 1ujrA8 ASP 44 HA 0.09 0.22 0.50 -0.75 4.63 4.69 1ujrA8 ASP 44 HB2 0.05 -0.28 0.25 -0.04 2.71 2.69 1ujrA8 ASP 44 HB3 0.04 0.09 0.01 -0.04 2.70 2.81 1ujrA8 GLU 45 H 0.07 -0.19 0.09 -0.55 8.60 8.01 1ujrA8 GLU 45 HA 0.11 0.13 0.28 -0.75 4.29 4.06 1ujrA8 GLU 45 HB2 0.06 0.29 0.13 -0.04 2.09 2.53 1ujrA8 GLU 45 HB3 0.04 -0.05 -0.18 -0.04 1.99 1.76 1ujrA8 GLU 45 HG2 0.03 -0.01 -0.27 -0.04 2.34 2.04 1ujrA8 GLU 45 HG3 0.04 0.02 0.03 -0.04 2.34 2.40 1ujrA8 ARG 46 H 0.02 0.11 0.15 -0.55 8.46 8.19 1ujrA8 ARG 46 HA -0.01 0.26 0.54 -0.75 4.34 4.38 1ujrA8 ARG 46 HB2 -0.01 0.12 0.15 -0.04 1.90 2.12 1ujrA8 ARG 46 HB3 -0.03 -0.09 0.14 -0.04 1.80 1.77 1ujrA8 ARG 46 HG2 -0.04 0.03 -0.09 -0.04 1.67 1.53 1ujrA8 ARG 46 HG3 -0.02 0.09 -0.03 -0.04 1.67 1.67 1ujrA8 ARG 46 HD2 -0.02 -0.20 -0.02 -0.04 3.22 2.94 1ujrA8 ARG 46 HD3 -0.04 0.18 -0.41 -0.04 3.22 2.91 1ujrA8 THR 47 H -0.06 0.08 0.10 -0.55 8.28 7.85 1ujrA8 THR 47 HA -0.18 0.16 0.32 -0.75 4.39 3.94 1ujrA8 THR 47 HB -0.21 -0.17 0.08 -0.04 4.32 3.98 1ujrA8 THR 47 HG23 -0.52 0.04 -0.10 -0.04 1.22 0.59 1ujrA8 SER 48 H -0.07 -0.10 -0.69 -0.55 8.46 7.05 1ujrA8 SER 48 HA -0.28 0.11 0.45 -0.75 4.49 4.02 1ujrA8 SER 48 HB2 0.53 0.01 0.03 -0.04 3.95 4.47 1ujrA8 SER 48 HB3 0.38 -0.02 0.01 -0.04 3.93 4.26 1ujrA8 ARG 49 H 0.02 0.33 -0.05 -0.55 8.46 8.21 1ujrA8 ARG 49 HA 0.12 0.03 0.34 -0.75 4.34 4.09 1ujrA8 ARG 49 HB2 -0.00 -0.00 0.33 -0.04 1.90 2.18 1ujrA8 ARG 49 HB3 0.00 -0.04 0.02 -0.04 1.80 1.75 1ujrA8 ARG 49 HG2 0.06 -0.02 0.13 -0.04 1.67 1.80 1ujrA8 ARG 49 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1ujrA8 ARG 49 HD2 0.03 -0.03 0.07 -0.04 3.22 3.25 1ujrA8 ARG 49 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 1ujrA8 GLU 50 H -0.14 0.27 -0.92 -0.55 8.60 7.27 1ujrA8 GLU 50 HA -0.09 0.09 0.60 -0.75 4.29 4.14 1ujrA8 GLU 50 HB2 -0.18 0.20 0.03 -0.04 2.09 2.10 1ujrA8 GLU 50 HB3 -0.14 -0.01 -0.04 -0.04 1.99 1.77 1ujrA8 GLU 50 HG2 -0.09 0.00 -0.21 -0.04 2.34 2.01 1ujrA8 GLU 50 HG3 -0.09 -0.00 -0.09 -0.04 2.34 2.12 1ujrA8 LEU 51 H -0.41 0.32 0.04 -0.55 8.37 7.77 1ujrA8 LEU 51 HA -0.57 0.03 0.37 -0.75 4.35 3.43 1ujrA8 LEU 51 HB2 -1.75 0.09 0.21 -0.04 1.64 0.15 1ujrA8 LEU 51 HB3 -2.70 0.01 -0.02 -0.04 1.64 -1.11 1ujrA8 LEU 51 HG -0.61 0.12 0.08 -0.04 1.64 1.19 1ujrA8 LEU 51 HD13 -0.12 -0.03 -0.10 -0.04 0.93 0.64 1ujrA8 LEU 51 HD23 -0.43 -0.01 -0.07 -0.04 0.89 0.33 1ujrA8 GLU 52 H -0.20 0.39 -0.20 -0.55 8.60 8.04 1ujrA8 GLU 52 HA 0.50 0.09 0.42 -0.75 4.29 4.55 1ujrA8 GLU 52 HB2 0.68 0.01 -0.00 -0.04 2.09 2.74 1ujrA8 GLU 52 HB3 0.37 0.07 -0.08 -0.04 1.99 2.31 1ujrA8 GLU 52 HG2 0.68 -0.01 -0.06 -0.04 2.34 2.91 1ujrA8 GLU 52 HG3 -0.03 0.04 -0.07 -0.04 2.34 2.23 1ujrA8 ASP 53 H 0.03 0.34 -0.23 -0.55 8.40 7.99 1ujrA8 ASP 53 HA 0.04 0.02 0.31 -0.75 4.63 4.25 1ujrA8 ASP 53 HB2 -0.02 0.23 0.33 -0.04 2.71 3.21 1ujrA8 ASP 53 HB3 -0.03 -0.01 -0.04 -0.04 2.70 2.57 1ujrA8 ALA 54 H -0.06 0.64 -0.40 -0.55 8.40 8.03 1ujrA8 ALA 54 HA -0.01 -0.02 0.51 -0.75 4.34 4.06 1ujrA8 ALA 54 HB3 -0.07 0.02 0.00 -0.04 1.41 1.33 1ujrA8 PHE 55 H 0.08 0.68 0.06 -0.55 8.34 8.62 1ujrA8 PHE 55 HA 0.02 0.22 0.30 -0.75 4.62 4.41 1ujrA8 PHE 55 HB2 0.04 -0.02 0.13 -0.04 3.15 3.26 1ujrA8 PHE 55 HB3 0.15 -0.08 0.24 -0.04 3.06 3.33 1ujrA8 PHE 55 HD2 0.27 -0.02 -0.03 -0.04 7.28 7.46 1ujrA8 PHE 55 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.31 1ujrA8 PHE 55 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.25 1ujrA8 SER 56 H 0.04 1.02 -0.19 -0.55 8.46 8.78 1ujrA8 SER 56 HA -0.39 0.02 0.37 -0.75 4.49 3.75 1ujrA8 SER 56 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.88 1ujrA8 SER 56 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.90 1ujrA8 LYS 57 H -0.02 0.47 -0.03 -0.55 8.42 8.27 1ujrA8 LYS 57 HA -0.03 -0.04 0.35 -0.75 4.32 3.85 1ujrA8 LYS 57 HB2 -0.01 0.11 0.29 -0.04 1.87 2.22 1ujrA8 LYS 57 HB3 -0.01 -0.13 0.05 -0.04 1.79 1.65 1ujrA8 LYS 57 HG2 -0.01 -0.06 0.10 -0.04 1.46 1.45 1ujrA8 LYS 57 HG3 -0.01 0.20 0.18 -0.04 1.46 1.79 1ujrA8 LYS 57 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.58 1ujrA8 LYS 57 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1ujrA8 LYS 57 HE2 -0.02 0.11 -0.14 -0.04 2.99 2.91 1ujrA8 LYS 57 HE3 -0.02 -0.06 -0.07 -0.04 2.99 2.80 1ujrA8 GLY 58 H -0.01 0.46 -0.81 -0.55 8.43 7.52 1ujrA8 GLY 58 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 1ujrA8 GLY 58 HA3 0.00 0.03 0.82 -0.51 4.01 4.35 1ujrA8 LYS 59 H 0.02 0.28 -0.02 -0.55 8.42 8.15 1ujrA8 LYS 59 HA 0.03 -0.07 0.38 -0.75 4.32 3.90 1ujrA8 LYS 59 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1ujrA8 LYS 59 HB3 0.00 -0.01 -0.21 -0.04 1.79 1.54 1ujrA8 LYS 59 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 1ujrA8 LYS 59 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.36 1ujrA8 LYS 59 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 1ujrA8 LYS 59 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1ujrA8 LYS 59 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.79 1ujrA8 LYS 59 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1ujrA8 LYS 60 H 0.05 0.08 0.22 -0.55 8.42 8.21 1ujrA8 LYS 60 HA 0.11 0.20 0.63 -0.75 4.32 4.51 1ujrA8 LYS 60 HB2 0.08 -0.07 0.10 -0.04 1.87 1.94 1ujrA8 LYS 60 HB3 0.08 0.17 0.12 -0.04 1.79 2.11 1ujrA8 LYS 60 HG2 0.05 -0.17 0.18 -0.04 1.46 1.49 1ujrA8 LYS 60 HG3 0.06 -0.06 -0.08 -0.04 1.46 1.34 1ujrA8 LYS 60 HD2 0.06 0.04 0.04 -0.04 1.69 1.79 1ujrA8 LYS 60 HD3 0.05 0.03 0.06 -0.04 1.68 1.78 1ujrA8 LYS 60 HE2 0.06 -0.03 0.01 -0.04 2.99 2.98 1ujrA8 LYS 60 HE3 0.06 -0.01 -0.00 -0.04 2.99 3.00 1ujrA8 ASN 61 H 0.03 0.11 0.05 -0.55 8.53 8.17 1ujrA8 ASN 61 HA -0.01 0.20 1.13 -0.75 4.76 5.32 1ujrA8 ASN 61 HB2 0.03 0.04 -0.08 -0.04 2.88 2.84 1ujrA8 ASN 61 HB3 0.07 -0.01 -0.00 -0.04 2.79 2.81 1ujrA8 ASN 61 HD21 0.03 0.02 0.08 -0.04 7.03 7.11 1ujrA8 ASN 61 HD22 0.02 -0.00 0.05 -0.04 7.74 7.77 1ujrA8 THR 62 H -0.09 0.76 0.23 -0.55 8.28 8.63 1ujrA8 THR 62 HA -0.06 0.12 0.94 -0.75 4.39 4.64 1ujrA8 THR 62 HB -0.10 0.02 -0.14 -0.04 4.32 4.06 1ujrA8 THR 62 HG23 -0.23 0.02 0.03 -0.04 1.22 1.00 1ujrA8 GLU 63 H -0.05 0.16 0.14 -0.55 8.60 8.31 1ujrA8 GLU 63 HA -0.08 0.04 0.78 -0.75 4.29 4.28 1ujrA8 GLU 63 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.09 1ujrA8 GLU 63 HB3 -0.02 0.08 0.08 -0.04 1.99 2.09 1ujrA8 GLU 63 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1ujrA8 GLU 63 HG3 -0.03 -0.07 -0.13 -0.04 2.34 2.07 1ujrA8 MET 64 H -0.04 0.86 0.36 -0.55 8.47 9.11 1ujrA8 MET 64 HA -0.06 0.19 0.84 -0.75 4.52 4.73 1ujrA8 MET 64 HB2 -0.12 -0.08 -0.02 -0.04 2.15 1.89 1ujrA8 MET 64 HB3 -0.16 0.10 -0.22 -0.04 2.03 1.71 1ujrA8 MET 64 HG2 0.02 -0.05 -0.10 -0.04 2.63 2.46 1ujrA8 MET 64 HG3 -0.10 -0.03 -0.22 -0.04 2.56 2.17 1ujrA8 MET 64 HE3 -0.21 0.00 -0.18 -0.04 2.10 1.67 1ujrA8 LEU 65 H -0.03 0.20 0.10 -0.55 8.37 8.09 1ujrA8 LEU 65 HA 0.04 0.11 1.02 -0.75 4.35 4.77 1ujrA8 LEU 65 HB2 -0.00 0.04 -0.04 -0.04 1.64 1.60 1ujrA8 LEU 65 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 1ujrA8 LEU 65 HG -0.00 -0.02 -0.13 -0.04 1.64 1.44 1ujrA8 LEU 65 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 1ujrA8 LEU 65 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1ujrA8 ILE 66 H 0.18 0.65 0.13 -0.55 8.25 8.66 1ujrA8 ILE 66 HA 0.02 0.08 0.63 -0.75 4.18 4.16 1ujrA8 ILE 66 HB 0.42 0.22 0.03 -0.04 1.89 2.52 1ujrA8 ILE 66 HG12 0.16 -0.07 -0.13 -0.04 1.49 1.41 1ujrA8 ILE 66 HG13 -0.36 0.05 -0.10 -0.04 1.21 0.77 1ujrA8 ILE 66 HG23 -0.02 0.02 0.02 -0.04 0.93 0.91 1ujrA8 ILE 66 HD13 -0.16 -0.01 -0.13 -0.04 0.88 0.54 1ujrA8 ALA 67 H 0.05 0.12 0.08 -0.55 8.40 8.11 1ujrA8 ALA 67 HA 0.02 0.01 0.34 -0.75 4.34 3.95 1ujrA8 ALA 67 HB3 0.06 0.02 0.13 -0.04 1.41 1.57 1ujrA8 GLY 68 H -0.03 0.10 0.26 -0.55 8.43 8.22 1ujrA8 GLY 68 HA2 -0.15 -0.02 0.34 -0.51 4.01 3.67 1ujrA8 GLY 68 HA3 -0.26 0.03 0.39 -0.51 4.01 3.66 1ujrA8 PHE 69 H 0.06 0.57 -0.30 -0.55 8.34 8.11 1ujrA8 PHE 69 HA -0.07 0.06 0.50 -0.75 4.62 4.36 1ujrA8 PHE 69 HB2 0.15 -0.08 -0.40 -0.04 3.15 2.77 1ujrA8 PHE 69 HB3 0.00 -0.05 -0.12 -0.04 3.06 2.85 1ujrA8 PHE 69 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 1ujrA8 PHE 69 HE2 -0.01 -0.06 0.01 -0.04 7.38 7.29 1ujrA8 PHE 69 HZ 0.00 -0.04 0.02 -0.04 7.32 7.26 1ujrA8 LEU 70 H -0.00 0.17 0.10 -0.55 8.37 8.09 1ujrA8 LEU 70 HA 0.04 0.07 0.82 -0.75 4.35 4.53 1ujrA8 LEU 70 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.71 1ujrA8 LEU 70 HB3 -0.03 -0.06 0.21 -0.04 1.64 1.72 1ujrA8 LEU 70 HG -0.01 0.09 -0.07 -0.04 1.64 1.61 1ujrA8 LEU 70 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1ujrA8 LEU 70 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1ujrA8 TYR 71 H 0.14 0.50 0.41 -0.55 8.29 8.79 1ujrA8 TYR 71 HA -0.02 0.03 0.89 -0.75 4.56 4.70 1ujrA8 TYR 71 HB2 -0.08 -0.06 -0.05 -0.04 3.06 2.82 1ujrA8 TYR 71 HB3 -0.12 0.02 -0.22 -0.04 2.98 2.62 1ujrA8 TYR 71 HD2 -0.04 0.09 -0.33 -0.04 7.15 6.83 1ujrA8 TYR 71 HE2 -0.09 0.05 -0.15 -0.04 6.85 6.62 1ujrA8 VAL 72 H -0.04 0.68 0.01 -0.55 8.24 8.34 1ujrA8 VAL 72 HA -0.13 0.02 0.95 -0.75 4.13 4.21 1ujrA8 VAL 72 HB -0.39 0.23 0.09 -0.04 2.12 2.01 1ujrA8 VAL 72 HG13 -0.17 -0.01 -0.24 -0.04 0.97 0.51 1ujrA8 VAL 72 HG23 0.04 0.00 -0.36 -0.04 0.95 0.59 1ujrA8 ALA 73 H -0.18 0.68 0.21 -0.55 8.40 8.56 1ujrA8 ALA 73 HA -0.21 0.03 0.74 -0.75 4.34 4.15 1ujrA8 ALA 73 HB3 -0.16 0.04 0.01 -0.04 1.41 1.26 1ujrA8 ASP 74 H -0.18 0.73 0.29 -0.55 8.40 8.70 1ujrA8 ASP 74 HA -0.03 0.12 0.99 -0.75 4.63 4.95 1ujrA8 ASP 74 HB2 0.05 0.10 0.16 -0.04 2.71 2.98 1ujrA8 ASP 74 HB3 0.12 -0.04 0.33 -0.04 2.70 3.07 1ujrA8 LEU 75 H 0.00 0.76 0.38 -0.55 8.37 8.97 1ujrA8 LEU 75 HA 0.06 0.02 0.50 -0.75 4.35 4.18 1ujrA8 LEU 75 HB2 0.06 0.12 0.18 -0.04 1.64 1.96 1ujrA8 LEU 75 HB3 -0.06 -0.00 0.09 -0.04 1.64 1.62 1ujrA8 LEU 75 HG -0.09 -0.06 -0.02 -0.04 1.64 1.42 1ujrA8 LEU 75 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 1ujrA8 LEU 75 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.47 1ujrA8 GLU 76 H 0.07 0.16 -0.08 -0.55 8.60 8.20 1ujrA8 GLU 76 HA 0.08 0.11 0.36 -0.75 4.29 4.09 1ujrA8 GLU 76 HB2 0.09 -0.08 0.06 -0.04 2.09 2.12 1ujrA8 GLU 76 HB3 0.08 0.06 -0.06 -0.04 1.99 2.02 1ujrA8 GLU 76 HG2 0.08 0.05 0.07 -0.04 2.34 2.49 1ujrA8 GLU 76 HG3 0.07 -0.06 0.02 -0.04 2.34 2.33 1ujrA8 ASN 77 H 0.09 0.05 -0.23 -0.55 8.53 7.90 1ujrA8 ASN 77 HA 0.07 0.22 0.80 -0.75 4.76 5.10 1ujrA8 ASN 77 HB2 0.13 -0.03 0.02 -0.04 2.88 2.96 1ujrA8 ASN 77 HB3 0.10 0.02 0.04 -0.04 2.79 2.90 1ujrA8 ASN 77 HD21 0.11 -0.07 -0.06 -0.04 7.03 6.98 1ujrA8 ASN 77 HD22 0.08 0.01 -0.07 -0.04 7.74 7.72 1ujrA8 MET 78 H 0.08 -0.02 -0.43 -0.55 8.47 7.55 1ujrA8 MET 78 HA 0.12 -0.05 0.40 -0.75 4.52 4.23 1ujrA8 MET 78 HB2 0.08 0.14 -0.37 -0.04 2.15 1.95 1ujrA8 MET 78 HB3 0.12 0.01 0.45 -0.04 2.03 2.57 1ujrA8 MET 78 HG2 0.07 -0.08 0.09 -0.04 2.63 2.67 1ujrA8 MET 78 HG3 0.00 0.07 -0.03 -0.04 2.56 2.56 1ujrA8 MET 78 HE3 -0.20 -0.07 -0.06 -0.04 2.10 1.73 1ujrA8 VAL 79 H 0.10 0.61 0.18 -0.55 8.24 8.59 1ujrA8 VAL 79 HA 0.15 0.13 0.91 -0.75 4.13 4.57 1ujrA8 VAL 79 HB 0.13 0.01 -0.13 -0.04 2.12 2.09 1ujrA8 VAL 79 HG13 0.13 0.03 -0.46 -0.04 0.97 0.62 1ujrA8 VAL 79 HG23 0.20 -0.02 -0.11 -0.04 0.95 0.97 1ujrA8 GLN 80 H 0.08 0.77 0.34 -0.55 8.47 9.12 1ujrA8 GLN 80 HA -0.25 0.19 1.28 -0.75 4.36 4.83 1ujrA8 GLN 80 HB2 -0.11 -0.03 -0.22 -0.04 2.15 1.75 1ujrA8 GLN 80 HB3 -0.03 -0.08 -0.06 -0.04 2.02 1.81 1ujrA8 GLN 80 HG2 0.12 0.04 -0.05 -0.04 2.40 2.47 1ujrA8 GLN 80 HG3 0.00 -0.07 0.23 -0.04 2.39 2.51 1ujrA8 GLN 80 HE21 -0.25 0.06 -0.35 -0.04 6.97 6.39 1ujrA8 GLN 80 HE22 -0.78 -0.05 -0.20 -0.04 7.69 6.62 1ujrA8 TYR 81 H -0.76 0.73 0.39 -0.55 8.29 8.09 1ujrA8 TYR 81 HA 0.07 0.23 1.23 -0.75 4.56 5.33 1ujrA8 TYR 81 HB2 -0.29 0.20 0.04 -0.04 3.06 2.96 1ujrA8 TYR 81 HB3 -0.16 -0.05 -0.09 -0.04 2.98 2.63 1ujrA8 TYR 81 HD2 -0.15 0.16 -0.18 -0.04 7.15 6.94 1ujrA8 TYR 81 HE2 -0.03 -0.05 -0.02 -0.04 6.85 6.71 1ujrA8 ARG 82 H 0.18 0.81 0.26 -0.55 8.46 9.15 1ujrA8 ARG 82 HA -0.56 -0.12 0.33 -0.75 4.34 3.24 1ujrA8 ARG 82 HB2 -0.11 0.28 0.20 -0.04 1.90 2.23 1ujrA8 ARG 82 HB3 -0.15 -0.30 -0.14 -0.04 1.80 1.17 1ujrA8 ARG 82 HG2 -1.08 0.02 -0.04 -0.04 1.67 0.53 1ujrA8 ARG 82 HG3 -1.11 0.02 -0.02 -0.04 1.67 0.51 1ujrA8 ARG 82 HD2 -0.21 0.03 0.00 -0.04 3.22 3.00 1ujrA8 ARG 82 HD3 -0.17 0.01 0.05 -0.04 3.22 3.06 1ujrA8 ARG 83 H -0.19 0.66 0.37 -0.55 8.46 8.75 1ujrA8 ARG 83 HA 0.05 0.06 0.23 -0.75 4.34 3.93 1ujrA8 ARG 83 HB2 -0.05 0.01 0.25 -0.04 1.90 2.07 1ujrA8 ARG 83 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 1ujrA8 ARG 83 HG2 -0.02 0.01 -0.37 -0.04 1.67 1.26 1ujrA8 ARG 83 HG3 -0.02 -0.10 -0.02 -0.04 1.67 1.50 1ujrA8 ARG 83 HD2 0.04 0.04 -0.08 -0.04 3.22 3.17 1ujrA8 ARG 83 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1ujrA8 ASN 84 H -0.02 0.01 -0.00 -0.55 8.53 7.98 1ujrA8 ASN 84 HA 0.03 0.19 0.59 -0.75 4.76 4.82 1ujrA8 ASN 84 HB2 0.00 -0.07 0.10 -0.04 2.88 2.87 1ujrA8 ASN 84 HB3 0.01 0.03 0.01 -0.04 2.79 2.79 1ujrA8 ASN 84 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 1ujrA8 ASN 84 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1ujrA8 GLU 85 H -0.02 0.00 -0.12 -0.55 8.60 7.92 1ujrA8 GLU 85 HA 0.02 0.06 0.40 -0.75 4.29 4.02 1ujrA8 GLU 85 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 1ujrA8 GLU 85 HB3 -0.04 0.01 0.21 -0.04 1.99 2.13 1ujrA8 GLU 85 HG2 -0.01 0.02 0.04 -0.04 2.34 2.36 1ujrA8 GLU 85 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1ujrA8 HIS 86 H 0.11 0.61 0.32 -0.55 8.41 8.90 1ujrA8 HIS 86 HA 0.01 0.21 0.17 -0.75 4.63 4.26 1ujrA8 HIS 86 HB2 -0.10 0.12 0.11 -0.04 3.26 3.36 1ujrA8 HIS 86 HB3 -0.08 -0.10 0.05 -0.04 3.20 3.03 1ujrA8 HIS 86 HD2 -0.37 0.02 -0.00 -0.04 6.97 6.58 1ujrA8 HIS 86 HE1 -0.19 -0.02 -0.08 -0.04 7.75 7.41 1ujrA8 GLY 87 H 0.09 0.00 -0.22 -0.55 8.43 7.76 1ujrA8 GLY 87 HA2 0.10 0.04 0.28 -0.51 4.01 3.91 1ujrA8 GLY 87 HA3 0.05 -0.04 0.23 -0.51 4.01 3.74 1ujrA8 ARG 88 H 0.05 0.03 -0.29 -0.55 8.46 7.69 1ujrA8 ARG 88 HA 0.06 0.04 0.50 -0.75 4.34 4.18 1ujrA8 ARG 88 HB2 0.04 0.01 0.19 -0.04 1.90 2.09 1ujrA8 ARG 88 HB3 0.08 -0.00 0.03 -0.04 1.80 1.87 1ujrA8 ARG 88 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 1ujrA8 ARG 88 HG3 -0.01 -0.06 0.05 -0.04 1.67 1.61 1ujrA8 ARG 88 HD2 -0.07 -0.03 0.01 -0.04 3.22 3.09 1ujrA8 ARG 88 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 1ujrA8 ARG 89 H 0.08 0.28 0.38 -0.55 8.46 8.65 1ujrA8 ARG 89 HA 0.14 0.11 0.85 -0.75 4.34 4.68 1ujrA8 ARG 89 HB2 0.17 -0.03 -0.25 -0.04 1.90 1.75 1ujrA8 ARG 89 HB3 0.16 0.20 -0.30 -0.04 1.80 1.83 1ujrA8 ARG 89 HG2 0.13 0.01 -0.12 -0.04 1.67 1.65 1ujrA8 ARG 89 HG3 0.09 -0.04 -0.08 -0.04 1.67 1.60 1ujrA8 ARG 89 HD2 0.11 0.02 -0.28 -0.04 3.22 3.04 1ujrA8 ARG 89 HD3 0.14 -0.03 -0.22 -0.04 3.22 3.07 1ujrA8 ARG 90 H 0.07 0.62 0.39 -0.55 8.46 9.00 1ujrA8 ARG 90 HA 0.04 0.15 0.82 -0.75 4.34 4.59 1ujrA8 ARG 90 HB2 0.10 -0.08 -0.00 -0.04 1.90 1.88 1ujrA8 ARG 90 HB3 0.11 -0.03 0.14 -0.04 1.80 1.97 1ujrA8 ARG 90 HG2 0.07 0.20 0.03 -0.04 1.67 1.93 1ujrA8 ARG 90 HG3 0.03 0.21 0.15 -0.04 1.67 2.02 1ujrA8 ARG 90 HD2 -0.03 -0.09 -0.26 -0.04 3.22 2.79 1ujrA8 ARG 90 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.11 1ujrA8 LYS 91 H -0.02 0.12 0.26 -0.55 8.42 8.24 1ujrA8 LYS 91 HA 0.17 0.22 0.81 -0.75 4.32 4.77 1ujrA8 LYS 91 HB2 -0.01 -0.06 0.22 -0.04 1.87 1.98 1ujrA8 LYS 91 HB3 0.35 -0.01 0.04 -0.04 1.79 2.13 1ujrA8 LYS 91 HG2 0.19 0.33 0.22 -0.04 1.46 2.17 1ujrA8 LYS 91 HG3 0.11 -0.06 0.06 -0.04 1.46 1.54 1ujrA8 LYS 91 HD2 0.13 -0.06 0.04 -0.04 1.69 1.77 1ujrA8 LYS 91 HD3 0.35 -0.06 0.03 -0.04 1.68 1.96 1ujrA8 LYS 91 HE2 0.17 -0.00 0.06 -0.04 2.99 3.17 1ujrA8 LYS 91 HE3 0.13 0.17 0.09 -0.04 2.99 3.35 1ujrA8 ILE 92 H 0.29 0.95 0.42 -0.55 8.25 9.36 1ujrA8 ILE 92 HA 0.55 0.29 1.22 -0.75 4.18 5.49 1ujrA8 ILE 92 HB 0.56 -0.01 -0.01 -0.04 1.89 2.38 1ujrA8 ILE 92 HG12 0.21 -0.08 -0.72 -0.04 1.49 0.86 1ujrA8 ILE 92 HG13 0.27 0.11 -0.06 -0.04 1.21 1.49 1ujrA8 ILE 92 HG23 0.33 -0.03 -0.19 -0.04 0.93 0.99 1ujrA8 ILE 92 HD13 0.30 -0.02 -0.25 -0.04 0.88 0.86 1ujrA8 LYS 93 H 0.26 0.65 0.39 -0.55 8.42 9.16 1ujrA8 LYS 93 HA -0.18 0.22 0.82 -0.75 4.32 4.43 1ujrA8 LYS 93 HB2 -0.50 0.03 0.07 -0.04 1.87 1.42 1ujrA8 LYS 93 HB3 -0.59 0.06 -0.22 -0.04 1.79 1.00 1ujrA8 LYS 93 HG2 -1.42 -0.04 -0.18 -0.04 1.46 -0.22 1ujrA8 LYS 93 HG3 -0.47 -0.10 -0.32 -0.04 1.46 0.53 1ujrA8 LYS 93 HD2 -0.90 0.06 -0.11 -0.04 1.69 0.69 1ujrA8 LYS 93 HD3 -1.78 -0.04 -0.15 -0.04 1.68 -0.33 1ujrA8 LYS 93 HE2 -0.86 -0.05 -0.18 -0.04 2.99 1.85 1ujrA8 LYS 93 HE3 -0.65 -0.07 -0.53 -0.04 2.99 1.69 1ujrA8 ARG 94 H -0.45 0.23 0.14 -0.55 8.46 7.83 1ujrA8 ARG 94 HA -0.67 0.15 1.13 -0.75 4.34 4.20 1ujrA8 ARG 94 HB2 -0.82 -0.03 0.07 -0.04 1.90 1.08 1ujrA8 ARG 94 HB3 -0.49 0.03 0.08 -0.04 1.80 1.38 1ujrA8 ARG 94 HG2 -0.68 0.13 -0.07 -0.04 1.67 1.02 1ujrA8 ARG 94 HG3 -2.21 -0.08 -0.08 -0.04 1.67 -0.75 1ujrA8 ARG 94 HD2 -0.52 -0.04 -0.10 -0.04 3.22 2.52 1ujrA8 ARG 94 HD3 -0.61 0.00 -0.07 -0.04 3.22 2.50 1ujrA8 ASP 95 H -0.18 0.56 0.28 -0.55 8.40 8.52 1ujrA8 ASP 95 HA -0.34 0.22 0.91 -0.75 4.63 4.67 1ujrA8 ASP 95 HB2 -1.08 -0.07 -0.14 -0.04 2.71 1.37 1ujrA8 ASP 95 HB3 -0.49 -0.03 -0.18 -0.04 2.70 1.96 1ujrA8 ILE 96 H -0.16 0.15 0.15 -0.55 8.25 7.85 1ujrA8 ILE 96 HA 0.05 0.14 1.07 -0.75 4.18 4.68 1ujrA8 ILE 96 HB -0.05 -0.07 0.07 -0.04 1.89 1.80 1ujrA8 ILE 96 HG12 -0.09 -0.13 -0.13 -0.04 1.49 1.09 1ujrA8 ILE 96 HG13 -0.05 0.00 -0.06 -0.04 1.21 1.06 1ujrA8 ILE 96 HG23 0.01 0.07 -0.13 -0.04 0.93 0.84 1ujrA8 ILE 96 HD13 0.01 0.05 -0.15 -0.04 0.88 0.76 1ujrA8 ILE 97 H 0.06 0.76 0.29 -0.55 8.25 8.82 1ujrA8 ILE 97 HA 0.07 0.11 0.83 -0.75 4.18 4.43 1ujrA8 ILE 97 HB 0.12 -0.02 -0.44 -0.04 1.89 1.51 1ujrA8 ILE 97 HG12 0.25 0.04 -0.49 -0.04 1.49 1.25 1ujrA8 ILE 97 HG13 0.20 -0.05 -0.19 -0.04 1.21 1.13 1ujrA8 ILE 97 HG23 0.06 -0.04 -0.35 -0.04 0.93 0.55 1ujrA8 ILE 97 HD13 0.13 -0.04 0.07 -0.04 0.88 1.00 1ujrA8 ASP 98 H 0.04 0.02 -0.01 -0.55 8.40 7.90 1ujrA8 ASP 98 HA 0.01 0.31 0.15 -0.75 4.63 4.35 1ujrA8 ASP 98 HB2 0.02 -0.07 -0.22 -0.04 2.71 2.39 1ujrA8 ASP 98 HB3 0.02 -0.13 -0.02 -0.04 2.70 2.54 1ujrA8 ILE 99 H 0.02 -0.07 -0.12 -0.55 8.25 7.53 1ujrA8 ILE 99 HA 0.01 -0.03 0.29 -0.75 4.18 3.69 1ujrA8 ILE 99 HB -0.03 0.30 -0.28 -0.04 1.89 1.84 1ujrA8 ILE 99 HG12 0.02 -0.00 -0.09 -0.04 1.49 1.37 1ujrA8 ILE 99 HG13 0.03 -0.19 -0.31 -0.04 1.21 0.70 1ujrA8 ILE 99 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.67 1ujrA8 ILE 99 HD13 0.00 0.02 -0.29 -0.04 0.88 0.57 1ujrA8 PRO 100 HA -0.00 0.03 0.53 -0.51 4.44 4.49 1ujrA8 PRO 100 HB2 -0.00 -0.00 0.07 -0.04 2.28 2.30 1ujrA8 PRO 100 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1ujrA8 PRO 100 HG2 -0.00 0.08 0.11 -0.04 2.03 2.18 1ujrA8 PRO 100 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1ujrA8 PRO 100 HD2 -0.00 0.16 0.13 -0.04 3.68 3.92 1ujrA8 PRO 100 HD3 0.01 -0.01 0.15 -0.04 3.65 3.75 1ujrA8 LYS 101 H -0.01 0.13 0.23 -0.55 8.42 8.23 1ujrA8 LYS 101 HA -0.02 0.20 0.76 -0.75 4.32 4.52 1ujrA8 LYS 101 HB2 -0.03 0.10 -0.07 -0.04 1.87 1.84 1ujrA8 LYS 101 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 1ujrA8 LYS 101 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.30 1ujrA8 LYS 101 HG3 -0.01 0.04 -0.15 -0.04 1.46 1.31 1ujrA8 LYS 101 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 1ujrA8 LYS 101 HD3 -0.02 0.23 0.04 -0.04 1.68 1.89 1ujrA8 LYS 101 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1ujrA8 LYS 101 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 1ujrA8 LYS 102 H -0.00 0.01 0.12 -0.55 8.42 7.99 1ujrA8 LYS 102 HA -0.00 0.13 0.31 -0.75 4.32 4.01 1ujrA8 LYS 102 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 1ujrA8 LYS 102 HB3 -0.00 -0.04 -0.01 -0.04 1.79 1.70 1ujrA8 LYS 102 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1ujrA8 LYS 102 HG3 -0.00 0.06 0.03 -0.04 1.46 1.51 1ujrA8 LYS 102 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 1ujrA8 LYS 102 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1ujrA8 LYS 102 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ujrA8 LYS 102 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 1ujrA8 GLY 103 H -0.00 -0.11 -0.33 -0.55 8.43 7.44 1ujrA8 GLY 103 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 1ujrA8 GLY 103 HA3 -0.00 -0.08 0.17 -0.51 4.01 3.59 1ujrA8 VAL 104 H -0.00 0.08 -0.29 -0.55 8.24 7.47 1ujrA8 VAL 104 HA -0.00 -0.02 0.50 -0.75 4.13 3.85 1ujrA8 VAL 104 HB -0.01 -0.09 0.09 -0.04 2.12 2.07 1ujrA8 VAL 104 HG13 -0.01 0.00 0.11 -0.04 0.97 1.04 1ujrA8 VAL 104 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1ujrA8 SER 105 H -0.00 0.22 0.30 -0.55 8.46 8.43 1ujrA8 SER 105 HA -0.00 0.09 0.67 -0.75 4.49 4.50 1ujrA8 SER 105 HB2 -0.00 0.20 -0.20 -0.04 3.95 3.91 1ujrA8 SER 105 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 1ujrA8 GLY 106 H 0.00 0.10 0.05 -0.55 8.43 8.04 1ujrA8 GLY 106 HA2 -0.00 0.16 0.79 -0.51 4.01 4.45 1ujrA8 GLY 106 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1ujrA8 PRO 107 HA 0.00 0.09 0.59 -0.51 4.44 4.62 1ujrA8 PRO 107 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1ujrA8 PRO 107 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 1ujrA8 PRO 107 HG2 0.00 0.02 0.11 -0.04 2.03 2.13 1ujrA8 PRO 107 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 1ujrA8 PRO 107 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1ujrA8 PRO 107 HD3 0.00 0.11 0.22 -0.04 3.65 3.94 1ujrA8 SER 108 H 0.00 0.26 0.25 -0.55 8.46 8.43 1ujrA8 SER 108 HA 0.00 0.16 0.82 -0.75 4.49 4.72 1ujrA8 SER 108 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 1ujrA8 SER 108 HB3 0.00 -0.08 -0.01 -0.04 3.93 3.80 1ujrA8 SER 109 H 0.00 0.08 0.12 -0.55 8.46 8.11 1ujrA8 SER 109 HA 0.00 0.24 0.97 -0.75 4.49 4.96 1ujrA8 SER 109 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1ujrA8 SER 109 HB3 0.00 -0.06 0.15 -0.04 3.93 3.98 1ujrA8 GLY 110 H 0.00 0.12 0.07 -0.55 8.43 8.08 1ujrA8 GLY 110 HA2 0.00 0.12 0.15 -0.51 4.01 3.77 1ujrA8 GLY 110 HA3 0.00 0.16 0.31 -0.51 4.01 3.98