============================================================================= 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 -1.820 -36.766 5.914 -99.200 -91.000 TYR 30 0.840 -0.301 0.964 -7.136 -99.200 -91.000 TRP 32 1.040 -5.919 -1.523 -5.847 -99.200 -91.000 TRP6 32 1.020 -7.005 -1.446 -3.767 -99.200 -91.000 TYR 33 0.840 -3.330 -9.584 -8.627 -99.200 -91.000 TYR 34 0.840 -11.678 -10.783 -9.486 -99.200 -91.000 TRP 40 1.040 -6.196 -13.915 -3.426 -99.200 -91.000 TRP6 40 1.020 -7.529 -12.403 -2.221 -99.200 -91.000 TRP 41 1.040 -8.067 -15.435 -11.502 -99.200 -91.000 TRP6 41 1.020 -6.018 -15.845 -12.572 -99.200 -91.000 TYR 43 0.840 -10.438 -5.545 -9.394 -99.200 -91.000 PHE 55 1.000 -5.794 1.121 0.583 -99.200 -91.000 PHE 69 1.000 -24.018 -8.321 -14.262 -99.200 -91.000 TYR 71 0.840 -19.649 -6.621 -9.805 -99.200 -91.000 TYR 81 0.840 -19.753 -3.482 -1.011 -99.200 -91.000 HIS 86 0.900 -23.531 -4.066 -0.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujrA7 PRO 1 HA 0.00 -0.07 0.17 -0.51 4.44 4.03 1ujrA7 PRO 1 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 1ujrA7 PRO 1 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1ujrA7 PRO 1 HG2 0.00 0.01 -0.06 -0.04 2.03 1.94 1ujrA7 PRO 1 HG3 0.00 -0.02 0.00 -0.04 2.03 1.98 1ujrA7 PRO 1 HD2 0.00 -0.00 0.03 -0.04 3.68 3.67 1ujrA7 PRO 1 HD3 0.00 -0.02 0.03 -0.04 3.65 3.63 1ujrA7 SER 2 H 0.00 0.14 0.06 -0.55 8.46 8.12 1ujrA7 SER 2 HA -0.00 0.14 0.56 -0.75 4.49 4.43 1ujrA7 SER 2 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.92 1ujrA7 SER 2 HB3 0.00 0.15 -0.02 -0.04 3.93 4.02 1ujrA7 SER 3 H 0.00 0.07 0.18 -0.55 8.46 8.16 1ujrA7 SER 3 HA -0.00 0.23 0.82 -0.75 4.49 4.79 1ujrA7 SER 3 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1ujrA7 SER 3 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1ujrA7 GLY 4 H 0.00 0.35 0.28 -0.55 8.43 8.51 1ujrA7 GLY 4 HA2 0.00 -0.00 0.32 -0.51 4.01 3.83 1ujrA7 GLY 4 HA3 0.00 0.08 0.52 -0.51 4.01 4.10 1ujrA7 SER 5 H 0.00 0.06 0.11 -0.55 8.46 8.08 1ujrA7 SER 5 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 1ujrA7 SER 5 HB2 -0.00 0.16 -0.27 -0.04 3.95 3.80 1ujrA7 SER 5 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1ujrA7 SER 6 H 0.00 0.29 0.24 -0.55 8.46 8.45 1ujrA7 SER 6 HA -0.01 0.13 0.43 -0.75 4.49 4.29 1ujrA7 SER 6 HB2 0.02 0.21 -0.16 -0.04 3.95 3.98 1ujrA7 SER 6 HB3 0.03 -0.06 -0.14 -0.04 3.93 3.71 1ujrA7 GLY 7 H 0.01 0.31 0.21 -0.55 8.43 8.40 1ujrA7 GLY 7 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 1ujrA7 GLY 7 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 1ujrA7 PHE 8 H 0.12 0.18 0.01 -0.55 8.34 8.10 1ujrA7 PHE 8 HA -0.00 0.09 0.57 -0.75 4.62 4.52 1ujrA7 PHE 8 HB2 -0.00 -0.06 -0.31 -0.04 3.15 2.73 1ujrA7 PHE 8 HB3 -0.00 0.00 0.17 -0.04 3.06 3.19 1ujrA7 PHE 8 HD2 -0.00 -0.03 -0.06 -0.04 7.28 7.14 1ujrA7 PHE 8 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.33 1ujrA7 PHE 8 HZ -0.00 -0.00 0.01 -0.04 7.32 7.29 1ujrA7 LEU 9 H 0.05 0.30 0.08 -0.55 8.37 8.26 1ujrA7 LEU 9 HA 0.11 0.02 0.45 -0.75 4.35 4.17 1ujrA7 LEU 9 HB2 0.06 -0.10 -0.40 -0.04 1.64 1.16 1ujrA7 LEU 9 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 1ujrA7 LEU 9 HG 0.06 0.15 0.26 -0.04 1.64 2.08 1ujrA7 LEU 9 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1ujrA7 LEU 9 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 1ujrA7 ASP 10 H 0.05 0.11 0.03 -0.55 8.40 8.04 1ujrA7 ASP 10 HA 0.02 0.14 0.49 -0.75 4.63 4.52 1ujrA7 ASP 10 HB2 0.02 0.03 -0.30 -0.04 2.71 2.41 1ujrA7 ASP 10 HB3 0.03 -0.09 0.06 -0.04 2.70 2.65 1ujrA7 LYS 11 H 0.04 0.08 0.11 -0.55 8.42 8.09 1ujrA7 LYS 11 HA 0.02 0.06 0.38 -0.75 4.32 4.03 1ujrA7 LYS 11 HB2 0.02 0.06 -0.16 -0.04 1.87 1.74 1ujrA7 LYS 11 HB3 0.01 0.04 0.11 -0.04 1.79 1.90 1ujrA7 LYS 11 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1ujrA7 LYS 11 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1ujrA7 LYS 11 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1ujrA7 LYS 11 HD3 0.03 -0.12 -0.12 -0.04 1.68 1.43 1ujrA7 LYS 11 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1ujrA7 LYS 11 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1ujrA7 PRO 12 HA 0.00 0.12 0.54 -0.51 4.44 4.60 1ujrA7 PRO 12 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 1ujrA7 PRO 12 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1ujrA7 PRO 12 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1ujrA7 PRO 12 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1ujrA7 PRO 12 HD2 0.01 0.09 0.18 -0.04 3.68 3.93 1ujrA7 PRO 12 HD3 0.02 -0.06 0.08 -0.04 3.65 3.64 1ujrA7 THR 13 H 0.00 0.31 0.28 -0.55 8.28 8.32 1ujrA7 THR 13 HA -0.01 0.07 0.38 -0.75 4.39 4.08 1ujrA7 THR 13 HB -0.00 0.20 -0.44 -0.04 4.32 4.04 1ujrA7 THR 13 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.01 1ujrA7 LEU 14 H -0.01 0.23 0.11 -0.55 8.37 8.15 1ujrA7 LEU 14 HA 0.00 0.03 0.42 -0.75 4.35 4.05 1ujrA7 LEU 14 HB2 -0.00 -0.02 -0.44 -0.04 1.64 1.14 1ujrA7 LEU 14 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 1ujrA7 LEU 14 HG 0.01 0.02 0.29 -0.04 1.64 1.91 1ujrA7 LEU 14 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1ujrA7 LEU 14 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 1ujrA7 LEU 15 H 0.00 0.36 0.25 -0.55 8.37 8.43 1ujrA7 LEU 15 HA -0.00 0.06 0.38 -0.75 4.35 4.03 1ujrA7 LEU 15 HB2 -0.01 -0.11 0.20 -0.04 1.64 1.68 1ujrA7 LEU 15 HB3 -0.01 0.24 0.29 -0.04 1.64 2.12 1ujrA7 LEU 15 HG -0.01 -0.17 -0.45 -0.04 1.64 0.97 1ujrA7 LEU 15 HD13 -0.00 0.01 -0.20 -0.04 0.93 0.70 1ujrA7 LEU 15 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1ujrA7 SER 16 H -0.00 0.22 0.23 -0.55 8.46 8.37 1ujrA7 SER 16 HA 0.00 0.27 0.70 -0.75 4.49 4.71 1ujrA7 SER 16 HB2 0.01 0.00 -0.12 -0.04 3.95 3.80 1ujrA7 SER 16 HB3 0.01 -0.32 0.12 -0.04 3.93 3.69 1ujrA7 PRO 17 HA -0.00 0.17 0.55 -0.51 4.44 4.65 1ujrA7 PRO 17 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 1ujrA7 PRO 17 HB3 0.00 0.08 0.12 -0.04 2.02 2.19 1ujrA7 PRO 17 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1ujrA7 PRO 17 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1ujrA7 PRO 17 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1ujrA7 PRO 17 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1ujrA7 GLU 18 H 0.01 0.06 -0.22 -0.55 8.60 7.90 1ujrA7 GLU 18 HA 0.00 0.21 0.72 -0.75 4.29 4.47 1ujrA7 GLU 18 HB2 0.01 -0.03 0.09 -0.04 2.09 2.13 1ujrA7 GLU 18 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 1ujrA7 GLU 18 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 1ujrA7 GLU 18 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 1ujrA7 GLU 19 H 0.00 0.04 -0.07 -0.55 8.60 8.03 1ujrA7 GLU 19 HA 0.00 0.08 0.27 -0.75 4.29 3.89 1ujrA7 GLU 19 HB2 -0.00 -0.18 0.17 -0.04 2.09 2.03 1ujrA7 GLU 19 HB3 -0.01 0.12 -0.01 -0.04 1.99 2.04 1ujrA7 GLU 19 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1ujrA7 GLU 19 HG3 0.00 -0.01 0.04 -0.04 2.34 2.33 1ujrA7 LEU 20 H -0.00 0.03 -0.96 -0.55 8.37 6.89 1ujrA7 LEU 20 HA -0.01 0.12 0.46 -0.75 4.35 4.16 1ujrA7 LEU 20 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 1ujrA7 LEU 20 HB3 -0.01 0.03 0.07 -0.04 1.64 1.69 1ujrA7 LEU 20 HG -0.01 -0.01 -0.00 -0.04 1.64 1.58 1ujrA7 LEU 20 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 1ujrA7 LEU 20 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1ujrA7 LYS 21 H -0.00 0.24 0.08 -0.55 8.42 8.19 1ujrA7 LYS 21 HA -0.00 0.07 0.43 -0.75 4.32 4.07 1ujrA7 LYS 21 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 1ujrA7 LYS 21 HB3 -0.00 0.04 0.19 -0.04 1.79 1.97 1ujrA7 LYS 21 HG2 0.00 0.09 0.26 -0.04 1.46 1.77 1ujrA7 LYS 21 HG3 0.00 -0.02 -0.09 -0.04 1.46 1.30 1ujrA7 LYS 21 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1ujrA7 LYS 21 HD3 0.00 0.10 0.12 -0.04 1.68 1.86 1ujrA7 LYS 21 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1ujrA7 LYS 21 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ujrA7 ALA 22 H -0.00 1.01 -0.15 -0.55 8.40 8.71 1ujrA7 ALA 22 HA 0.00 -0.04 0.29 -0.75 4.34 3.84 1ujrA7 ALA 22 HB3 0.01 -0.03 -0.11 -0.04 1.41 1.23 1ujrA7 ALA 23 H -0.01 0.46 -0.56 -0.55 8.40 7.74 1ujrA7 ALA 23 HA -0.02 -0.02 0.31 -0.75 4.34 3.85 1ujrA7 ALA 23 HB3 -0.02 0.04 0.14 -0.04 1.41 1.52 1ujrA7 SER 24 H -0.01 0.63 -0.45 -0.55 8.46 8.08 1ujrA7 SER 24 HA -0.01 0.07 0.55 -0.75 4.49 4.35 1ujrA7 SER 24 HB2 -0.00 0.10 0.22 -0.04 3.95 4.22 1ujrA7 SER 24 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.92 1ujrA7 ARG 25 H 0.00 0.22 0.08 -0.55 8.46 8.21 1ujrA7 ARG 25 HA 0.00 0.04 0.35 -0.75 4.34 3.99 1ujrA7 ARG 25 HB2 0.01 -0.03 0.11 -0.04 1.90 1.95 1ujrA7 ARG 25 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 1ujrA7 ARG 25 HG2 0.01 0.02 0.05 -0.04 1.67 1.70 1ujrA7 ARG 25 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 1ujrA7 ARG 25 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 1ujrA7 ARG 25 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1ujrA7 GLY 26 H 0.00 0.41 -0.87 -0.55 8.43 7.42 1ujrA7 GLY 26 HA2 0.01 -0.14 -0.13 -0.51 4.01 3.24 1ujrA7 GLY 26 HA3 -0.00 0.03 0.03 -0.51 4.01 3.56 1ujrA7 ASN 27 H 0.00 0.42 -0.14 -0.55 8.53 8.27 1ujrA7 ASN 27 HA 0.02 -0.05 0.26 -0.75 4.76 4.24 1ujrA7 ASN 27 HB2 0.00 0.19 0.18 -0.04 2.88 3.22 1ujrA7 ASN 27 HB3 0.01 -0.02 -0.10 -0.04 2.79 2.64 1ujrA7 ASN 27 HD21 -0.00 0.07 0.09 -0.04 7.03 7.14 1ujrA7 ASN 27 HD22 -0.00 -0.07 0.03 -0.04 7.74 7.66 1ujrA7 GLY 28 H 0.01 0.21 -0.87 -0.55 8.43 7.23 1ujrA7 GLY 28 HA2 0.01 -0.20 0.39 -0.51 4.01 3.70 1ujrA7 GLY 28 HA3 0.01 0.31 0.52 -0.51 4.01 4.33 1ujrA7 GLU 29 H 0.01 0.93 0.21 -0.55 8.60 9.21 1ujrA7 GLU 29 HA -0.03 0.13 0.74 -0.75 4.29 4.37 1ujrA7 GLU 29 HB2 -0.05 0.01 -0.27 -0.04 2.09 1.74 1ujrA7 GLU 29 HB3 -0.14 -0.11 0.00 -0.04 1.99 1.70 1ujrA7 GLU 29 HG2 -0.10 0.26 0.20 -0.04 2.34 2.67 1ujrA7 GLU 29 HG3 -0.10 -0.10 0.02 -0.04 2.34 2.12 1ujrA7 TYR 30 H -0.46 0.16 0.19 -0.55 8.29 7.62 1ujrA7 TYR 30 HA 0.03 0.01 1.02 -0.75 4.56 4.86 1ujrA7 TYR 30 HB2 -0.04 0.12 0.06 -0.04 3.06 3.16 1ujrA7 TYR 30 HB3 -0.00 0.09 -0.15 -0.04 2.98 2.87 1ujrA7 TYR 30 HD2 0.10 0.03 -0.38 -0.04 7.15 6.87 1ujrA7 TYR 30 HE2 0.21 -0.03 -0.07 -0.04 6.85 6.92 1ujrA7 ALA 31 H 0.24 0.95 0.23 -0.55 8.40 9.27 1ujrA7 ALA 31 HA 0.42 0.04 0.66 -0.75 4.34 4.71 1ujrA7 ALA 31 HB3 0.29 -0.02 -0.22 -0.04 1.41 1.42 1ujrA7 TRP 32 H 0.63 0.00 0.13 -0.55 7.97 8.19 1ujrA7 TRP 32 HA 0.24 0.22 0.79 -0.75 4.62 5.12 1ujrA7 TRP 32 HB2 0.29 -0.20 0.11 -0.04 3.23 3.39 1ujrA7 TRP 32 HB3 0.38 0.12 -0.04 -0.04 3.23 3.64 1ujrA7 TRP 32 HD1 0.23 -0.09 -0.15 -0.04 7.22 7.18 1ujrA7 TRP 32 HE1 0.03 0.01 -0.12 -0.04 10.20 10.09 1ujrA7 TRP 32 HE3 0.08 0.03 -0.15 -0.04 7.59 7.50 1ujrA7 TRP 32 HZ2 -0.03 0.04 -0.23 -0.04 7.44 7.18 1ujrA7 TRP 32 HZ3 -0.19 0.06 -0.15 -0.04 7.13 6.81 1ujrA7 TRP 32 HH2 -0.90 0.08 -0.10 -0.04 7.19 6.22 1ujrA7 TYR 33 H 0.39 0.67 0.37 -0.55 8.29 9.18 1ujrA7 TYR 33 HA 0.13 0.19 0.96 -0.75 4.56 5.10 1ujrA7 TYR 33 HB2 -0.06 0.24 0.09 -0.04 3.06 3.30 1ujrA7 TYR 33 HB3 0.15 -0.03 -0.12 -0.04 2.98 2.94 1ujrA7 TYR 33 HD2 0.05 -0.04 -0.59 -0.04 7.15 6.53 1ujrA7 TYR 33 HE2 0.04 0.01 -0.24 -0.04 6.85 6.62 1ujrA7 TYR 34 H 0.10 0.73 0.38 -0.55 8.29 8.95 1ujrA7 TYR 34 HA 0.38 0.31 1.11 -0.75 4.56 5.60 1ujrA7 TYR 34 HB2 0.06 0.07 0.01 -0.04 3.06 3.15 1ujrA7 TYR 34 HB3 -0.31 -0.14 -0.20 -0.04 2.98 2.30 1ujrA7 TYR 34 HD2 -0.34 0.05 -0.12 -0.04 7.15 6.71 1ujrA7 TYR 34 HE2 -0.06 0.01 -0.18 -0.04 6.85 6.58 1ujrA7 GLU 35 H -0.03 0.67 0.27 -0.55 8.60 8.97 1ujrA7 GLU 35 HA -0.94 0.23 0.60 -0.75 4.29 3.43 1ujrA7 GLU 35 HB2 -0.71 -0.03 0.24 -0.04 2.09 1.54 1ujrA7 GLU 35 HB3 -0.21 -0.10 0.20 -0.04 1.99 1.83 1ujrA7 GLU 35 HG2 -0.31 0.10 -0.01 -0.04 2.34 2.08 1ujrA7 GLU 35 HG3 -0.73 0.12 0.17 -0.04 2.34 1.86 1ujrA7 GLY 36 H -0.45 0.61 0.10 -0.55 8.43 8.14 1ujrA7 GLY 36 HA2 -0.03 0.17 0.62 -0.51 4.01 4.27 1ujrA7 GLY 36 HA3 0.03 -0.12 0.21 -0.51 4.01 3.61 1ujrA7 ARG 37 H 0.25 0.06 0.04 -0.55 8.46 8.27 1ujrA7 ARG 37 HA 0.01 0.20 0.54 -0.75 4.34 4.34 1ujrA7 ARG 37 HB2 0.11 0.01 0.10 -0.04 1.90 2.08 1ujrA7 ARG 37 HB3 0.21 -0.13 0.15 -0.04 1.80 1.99 1ujrA7 ARG 37 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.66 1ujrA7 ARG 37 HG3 0.04 0.06 -0.09 -0.04 1.67 1.64 1ujrA7 ARG 37 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1ujrA7 ARG 37 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1ujrA7 ASN 38 H 0.25 0.02 0.04 -0.55 8.53 8.30 1ujrA7 ASN 38 HA -0.01 0.11 0.36 -0.75 4.76 4.46 1ujrA7 ASN 38 HB2 0.15 -0.05 0.12 -0.04 2.88 3.06 1ujrA7 ASN 38 HB3 -0.32 0.01 -0.03 -0.04 2.79 2.40 1ujrA7 ASN 38 HD21 0.14 -0.05 0.02 -0.04 7.03 7.09 1ujrA7 ASN 38 HD22 0.07 0.03 0.01 -0.04 7.74 7.81 1ujrA7 GLY 39 H -0.43 -0.05 -0.37 -0.55 8.43 7.03 1ujrA7 GLY 39 HA2 -0.37 0.19 0.32 -0.51 4.01 3.64 1ujrA7 GLY 39 HA3 -0.23 0.05 0.29 -0.51 4.01 3.61 1ujrA7 TRP 40 H -0.28 0.23 0.09 -0.55 7.97 7.46 1ujrA7 TRP 40 HA -0.31 0.35 0.81 -0.75 4.62 4.71 1ujrA7 TRP 40 HB2 -0.15 -0.02 -0.09 -0.04 3.23 2.93 1ujrA7 TRP 40 HB3 0.01 -0.01 -0.16 -0.04 3.23 3.02 1ujrA7 TRP 40 HD1 -0.19 -0.04 -0.17 -0.04 7.22 6.78 1ujrA7 TRP 40 HE1 -0.10 0.03 -0.12 -0.04 10.20 9.97 1ujrA7 TRP 40 HE3 0.01 -0.09 -0.49 -0.04 7.59 6.98 1ujrA7 TRP 40 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 1ujrA7 TRP 40 HZ3 0.05 0.01 -0.92 -0.04 7.13 6.23 1ujrA7 TRP 40 HH2 0.00 0.04 -0.17 -0.04 7.19 7.03 1ujrA7 TRP 41 H -0.22 0.75 0.30 -0.55 7.97 8.25 1ujrA7 TRP 41 HA -0.08 0.13 0.82 -0.75 4.62 4.74 1ujrA7 TRP 41 HB2 -0.76 0.08 -0.06 -0.04 3.23 2.44 1ujrA7 TRP 41 HB3 -0.14 0.09 0.02 -0.04 3.23 3.16 1ujrA7 TRP 41 HD1 -0.24 -0.06 -0.10 -0.04 7.22 6.78 1ujrA7 TRP 41 HE1 -0.07 -0.20 0.03 -0.04 10.20 9.92 1ujrA7 TRP 41 HE3 -0.03 -0.09 0.16 -0.04 7.59 7.59 1ujrA7 TRP 41 HZ2 -0.01 -0.02 0.02 -0.04 7.44 7.39 1ujrA7 TRP 41 HZ3 0.04 -0.01 0.03 -0.04 7.13 7.15 1ujrA7 TRP 41 HH2 0.02 0.01 0.01 -0.04 7.19 7.19 1ujrA7 GLN 42 H 0.10 0.15 0.13 -0.55 8.47 8.30 1ujrA7 GLN 42 HA -0.45 0.26 0.87 -0.75 4.36 4.30 1ujrA7 GLN 42 HB2 -0.51 0.01 0.02 -0.04 2.15 1.62 1ujrA7 GLN 42 HB3 -0.09 0.01 -0.12 -0.04 2.02 1.78 1ujrA7 GLN 42 HG2 -0.07 0.03 0.11 -0.04 2.40 2.42 1ujrA7 GLN 42 HG3 -0.78 0.04 -0.20 -0.04 2.39 1.41 1ujrA7 GLN 42 HE21 0.10 0.02 -0.13 -0.04 6.97 6.92 1ujrA7 GLN 42 HE22 0.12 0.03 -0.10 -0.04 7.69 7.69 1ujrA7 TYR 43 H 0.09 0.22 0.13 -0.55 8.29 8.18 1ujrA7 TYR 43 HA 0.02 0.17 0.42 -0.75 4.56 4.42 1ujrA7 TYR 43 HB2 0.03 -0.28 0.14 -0.04 3.06 2.92 1ujrA7 TYR 43 HB3 -0.04 -0.04 -0.00 -0.04 2.98 2.86 1ujrA7 TYR 43 HD2 -0.03 0.00 -0.05 -0.04 7.15 7.03 1ujrA7 TYR 43 HE2 0.03 0.01 -0.25 -0.04 6.85 6.61 1ujrA7 ASP 44 H 0.19 -0.01 -0.06 -0.55 8.40 7.97 1ujrA7 ASP 44 HA 0.05 0.22 0.39 -0.75 4.63 4.54 1ujrA7 ASP 44 HB2 0.05 0.33 -0.04 -0.04 2.71 3.01 1ujrA7 ASP 44 HB3 0.05 -0.41 0.09 -0.04 2.70 2.39 1ujrA7 GLU 45 H 0.06 -0.08 0.14 -0.55 8.60 8.18 1ujrA7 GLU 45 HA 0.09 0.15 0.45 -0.75 4.29 4.22 1ujrA7 GLU 45 HB2 0.04 0.32 0.28 -0.04 2.09 2.69 1ujrA7 GLU 45 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 1ujrA7 GLU 45 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 1ujrA7 GLU 45 HG3 0.03 0.06 0.12 -0.04 2.34 2.51 1ujrA7 ARG 46 H 0.01 0.16 0.19 -0.55 8.46 8.27 1ujrA7 ARG 46 HA -0.01 0.24 0.61 -0.75 4.34 4.43 1ujrA7 ARG 46 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 1ujrA7 ARG 46 HB3 -0.02 -0.06 0.19 -0.04 1.80 1.87 1ujrA7 ARG 46 HG2 -0.03 0.06 -0.04 -0.04 1.67 1.61 1ujrA7 ARG 46 HG3 -0.05 -0.02 -0.31 -0.04 1.67 1.25 1ujrA7 ARG 46 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1ujrA7 ARG 46 HD3 -0.01 0.04 0.00 -0.04 3.22 3.21 1ujrA7 THR 47 H -0.04 0.08 0.09 -0.55 8.28 7.86 1ujrA7 THR 47 HA -0.18 0.16 0.33 -0.75 4.39 3.95 1ujrA7 THR 47 HB -0.09 -0.17 0.04 -0.04 4.32 4.06 1ujrA7 THR 47 HG23 -0.53 0.04 -0.11 -0.04 1.22 0.58 1ujrA7 SER 48 H -0.04 -0.12 -0.60 -0.55 8.46 7.17 1ujrA7 SER 48 HA -0.37 0.15 0.53 -0.75 4.49 4.04 1ujrA7 SER 48 HB2 0.50 0.04 0.05 -0.04 3.95 4.49 1ujrA7 SER 48 HB3 0.37 -0.00 0.10 -0.04 3.93 4.36 1ujrA7 ARG 49 H 0.01 0.28 -0.05 -0.55 8.46 8.15 1ujrA7 ARG 49 HA 0.12 0.02 0.36 -0.75 4.34 4.09 1ujrA7 ARG 49 HB2 -0.01 0.02 0.36 -0.04 1.90 2.23 1ujrA7 ARG 49 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 1ujrA7 ARG 49 HG2 0.06 -0.03 0.17 -0.04 1.67 1.83 1ujrA7 ARG 49 HG3 0.02 -0.02 0.10 -0.04 1.67 1.73 1ujrA7 ARG 49 HD2 0.04 0.01 0.08 -0.04 3.22 3.31 1ujrA7 ARG 49 HD3 0.01 0.01 0.05 -0.04 3.22 3.26 1ujrA7 GLU 50 H -0.16 0.22 -0.87 -0.55 8.60 7.24 1ujrA7 GLU 50 HA -0.09 0.10 0.64 -0.75 4.29 4.19 1ujrA7 GLU 50 HB2 -0.21 0.16 0.06 -0.04 2.09 2.05 1ujrA7 GLU 50 HB3 -0.15 0.01 -0.01 -0.04 1.99 1.80 1ujrA7 GLU 50 HG2 -0.08 -0.01 -0.12 -0.04 2.34 2.09 1ujrA7 GLU 50 HG3 -0.09 -0.03 -0.04 -0.04 2.34 2.13 1ujrA7 LEU 51 H -0.51 0.21 0.06 -0.55 8.37 7.58 1ujrA7 LEU 51 HA -0.66 0.06 0.36 -0.75 4.35 3.35 1ujrA7 LEU 51 HB2 -2.32 -0.01 0.19 -0.04 1.64 -0.55 1ujrA7 LEU 51 HB3 -2.85 0.01 -0.02 -0.04 1.64 -1.25 1ujrA7 LEU 51 HG -0.71 0.24 0.20 -0.04 1.64 1.34 1ujrA7 LEU 51 HD13 -0.44 -0.04 -0.12 -0.04 0.93 0.30 1ujrA7 LEU 51 HD23 -0.51 -0.01 -0.05 -0.04 0.89 0.29 1ujrA7 GLU 52 H -0.34 0.45 -0.18 -0.55 8.60 7.98 1ujrA7 GLU 52 HA 0.70 0.06 0.32 -0.75 4.29 4.62 1ujrA7 GLU 52 HB2 0.63 -0.01 -0.00 -0.04 2.09 2.67 1ujrA7 GLU 52 HB3 0.34 0.06 -0.02 -0.04 1.99 2.33 1ujrA7 GLU 52 HG2 0.50 -0.01 -0.04 -0.04 2.34 2.75 1ujrA7 GLU 52 HG3 -0.11 0.00 -0.08 -0.04 2.34 2.11 1ujrA7 ASP 53 H 0.06 0.34 -0.17 -0.55 8.40 8.08 1ujrA7 ASP 53 HA 0.07 -0.00 0.33 -0.75 4.63 4.27 1ujrA7 ASP 53 HB2 -0.00 0.17 0.30 -0.04 2.71 3.14 1ujrA7 ASP 53 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1ujrA7 ALA 54 H -0.05 0.70 -0.27 -0.55 8.40 8.23 1ujrA7 ALA 54 HA 0.00 -0.06 0.46 -0.75 4.34 3.98 1ujrA7 ALA 54 HB3 -0.06 0.04 0.05 -0.04 1.41 1.40 1ujrA7 PHE 55 H 0.12 0.86 0.09 -0.55 8.34 8.86 1ujrA7 PHE 55 HA 0.09 0.04 0.21 -0.75 4.62 4.21 1ujrA7 PHE 55 HB2 0.27 -0.00 0.06 -0.04 3.15 3.44 1ujrA7 PHE 55 HB3 0.34 -0.04 0.19 -0.04 3.06 3.51 1ujrA7 PHE 55 HD2 0.25 -0.03 -0.07 -0.04 7.28 7.38 1ujrA7 PHE 55 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 1ujrA7 PHE 55 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1ujrA7 SER 56 H 0.17 1.08 -0.15 -0.55 8.46 9.01 1ujrA7 SER 56 HA -0.22 0.02 0.41 -0.75 4.49 3.95 1ujrA7 SER 56 HB2 0.05 -0.09 0.00 -0.04 3.95 3.88 1ujrA7 SER 56 HB3 0.06 0.03 0.06 -0.04 3.93 4.04 1ujrA7 LYS 57 H 0.02 0.72 0.13 -0.55 8.42 8.74 1ujrA7 LYS 57 HA -0.01 -0.07 0.37 -0.75 4.32 3.87 1ujrA7 LYS 57 HB2 0.01 0.07 0.28 -0.04 1.87 2.19 1ujrA7 LYS 57 HB3 0.00 -0.12 0.10 -0.04 1.79 1.73 1ujrA7 LYS 57 HG2 0.01 -0.09 0.10 -0.04 1.46 1.44 1ujrA7 LYS 57 HG3 0.02 -0.02 0.18 -0.04 1.46 1.60 1ujrA7 LYS 57 HD2 0.01 -0.09 0.01 -0.04 1.69 1.58 1ujrA7 LYS 57 HD3 0.01 0.00 -0.30 -0.04 1.68 1.35 1ujrA7 LYS 57 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1ujrA7 LYS 57 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 1ujrA7 GLY 58 H -0.02 0.48 -0.94 -0.55 8.43 7.41 1ujrA7 GLY 58 HA2 -0.05 0.09 0.24 -0.51 4.01 3.78 1ujrA7 GLY 58 HA3 -0.02 0.07 0.84 -0.51 4.01 4.39 1ujrA7 LYS 59 H 0.01 0.22 -0.07 -0.55 8.42 8.03 1ujrA7 LYS 59 HA 0.03 -0.07 0.39 -0.75 4.32 3.91 1ujrA7 LYS 59 HB2 0.01 -0.06 0.19 -0.04 1.87 1.97 1ujrA7 LYS 59 HB3 0.01 0.27 0.10 -0.04 1.79 2.13 1ujrA7 LYS 59 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1ujrA7 LYS 59 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 1ujrA7 LYS 59 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.67 1ujrA7 LYS 59 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.70 1ujrA7 LYS 59 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1ujrA7 LYS 59 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1ujrA7 LYS 60 H 0.05 0.14 0.34 -0.55 8.42 8.39 1ujrA7 LYS 60 HA 0.11 0.11 0.38 -0.75 4.32 4.17 1ujrA7 LYS 60 HB2 0.07 -0.03 0.16 -0.04 1.87 2.02 1ujrA7 LYS 60 HB3 0.09 -0.11 0.12 -0.04 1.79 1.85 1ujrA7 LYS 60 HG2 0.06 -0.04 0.10 -0.04 1.46 1.54 1ujrA7 LYS 60 HG3 0.07 0.11 0.15 -0.04 1.46 1.74 1ujrA7 LYS 60 HD2 0.04 0.26 0.19 -0.04 1.69 2.14 1ujrA7 LYS 60 HD3 0.04 -0.09 0.11 -0.04 1.68 1.71 1ujrA7 LYS 60 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 1ujrA7 LYS 60 HE3 0.04 -0.04 0.06 -0.04 2.99 3.01 1ujrA7 ASN 61 H 0.05 0.16 -0.41 -0.55 8.53 7.78 1ujrA7 ASN 61 HA 0.03 0.01 0.94 -0.75 4.76 4.98 1ujrA7 ASN 61 HB2 0.03 0.01 -0.15 -0.04 2.88 2.72 1ujrA7 ASN 61 HB3 0.10 -0.04 0.01 -0.04 2.79 2.81 1ujrA7 ASN 61 HD21 0.10 0.03 -0.09 -0.04 7.03 7.04 1ujrA7 ASN 61 HD22 0.18 0.03 -0.13 -0.04 7.74 7.77 1ujrA7 THR 62 H -0.09 0.66 0.17 -0.55 8.28 8.47 1ujrA7 THR 62 HA -0.05 0.05 0.71 -0.75 4.39 4.34 1ujrA7 THR 62 HB -0.10 0.07 -0.26 -0.04 4.32 3.99 1ujrA7 THR 62 HG23 -0.24 0.01 -0.09 -0.04 1.22 0.85 1ujrA7 GLU 63 H -0.04 0.13 0.14 -0.55 8.60 8.28 1ujrA7 GLU 63 HA -0.06 0.11 0.82 -0.75 4.29 4.41 1ujrA7 GLU 63 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1ujrA7 GLU 63 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1ujrA7 GLU 63 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1ujrA7 GLU 63 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.16 1ujrA7 MET 64 H -0.02 0.81 0.46 -0.55 8.47 9.18 1ujrA7 MET 64 HA -0.05 0.11 0.61 -0.75 4.52 4.44 1ujrA7 MET 64 HB2 -0.09 -0.06 0.00 -0.04 2.15 1.96 1ujrA7 MET 64 HB3 -0.14 0.14 -0.22 -0.04 2.03 1.76 1ujrA7 MET 64 HG2 0.04 -0.01 -0.05 -0.04 2.63 2.57 1ujrA7 MET 64 HG3 -0.08 -0.03 -0.22 -0.04 2.56 2.19 1ujrA7 MET 64 HE3 -0.31 -0.00 -0.17 -0.04 2.10 1.59 1ujrA7 LEU 65 H -0.02 0.21 0.13 -0.55 8.37 8.15 1ujrA7 LEU 65 HA 0.06 0.13 1.05 -0.75 4.35 4.84 1ujrA7 LEU 65 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 1ujrA7 LEU 65 HB3 0.00 -0.00 0.14 -0.04 1.64 1.74 1ujrA7 LEU 65 HG 0.01 0.00 -0.12 -0.04 1.64 1.49 1ujrA7 LEU 65 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1ujrA7 LEU 65 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1ujrA7 ILE 66 H 0.20 0.74 0.20 -0.55 8.25 8.83 1ujrA7 ILE 66 HA 0.05 0.16 0.84 -0.75 4.18 4.47 1ujrA7 ILE 66 HB 0.32 0.13 -0.01 -0.04 1.89 2.29 1ujrA7 ILE 66 HG12 -0.03 -0.05 -0.27 -0.04 1.49 1.10 1ujrA7 ILE 66 HG13 0.26 0.04 -0.12 -0.04 1.21 1.34 1ujrA7 ILE 66 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 1ujrA7 ILE 66 HD13 -0.67 0.00 -0.12 -0.04 0.88 0.04 1ujrA7 ALA 67 H 0.09 0.14 0.09 -0.55 8.40 8.17 1ujrA7 ALA 67 HA 0.03 0.00 0.34 -0.75 4.34 3.96 1ujrA7 ALA 67 HB3 0.11 0.03 0.11 -0.04 1.41 1.61 1ujrA7 GLY 68 H -0.02 0.06 0.23 -0.55 8.43 8.16 1ujrA7 GLY 68 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.70 1ujrA7 GLY 68 HA3 -0.25 0.01 0.38 -0.51 4.01 3.64 1ujrA7 PHE 69 H 0.10 0.57 -0.36 -0.55 8.34 8.09 1ujrA7 PHE 69 HA -0.04 0.05 0.59 -0.75 4.62 4.47 1ujrA7 PHE 69 HB2 0.20 -0.05 -0.35 -0.04 3.15 2.91 1ujrA7 PHE 69 HB3 0.05 -0.06 -0.15 -0.04 3.06 2.87 1ujrA7 PHE 69 HD2 0.01 -0.05 0.01 -0.04 7.28 7.21 1ujrA7 PHE 69 HE2 0.01 -0.06 0.02 -0.04 7.38 7.30 1ujrA7 PHE 69 HZ 0.01 -0.04 0.02 -0.04 7.32 7.26 1ujrA7 LEU 70 H 0.05 0.16 0.12 -0.55 8.37 8.15 1ujrA7 LEU 70 HA 0.06 0.14 0.83 -0.75 4.35 4.63 1ujrA7 LEU 70 HB2 -0.00 -0.03 0.21 -0.04 1.64 1.77 1ujrA7 LEU 70 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.65 1ujrA7 LEU 70 HG 0.00 -0.03 0.02 -0.04 1.64 1.60 1ujrA7 LEU 70 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.89 1ujrA7 LEU 70 HD23 0.01 0.03 0.01 -0.04 0.89 0.90 1ujrA7 TYR 71 H 0.14 0.75 0.48 -0.55 8.29 9.11 1ujrA7 TYR 71 HA -0.03 -0.02 1.01 -0.75 4.56 4.76 1ujrA7 TYR 71 HB2 -0.05 -0.03 -0.04 -0.04 3.06 2.90 1ujrA7 TYR 71 HB3 -0.10 0.03 -0.19 -0.04 2.98 2.68 1ujrA7 TYR 71 HD2 -0.01 0.10 -0.29 -0.04 7.15 6.91 1ujrA7 TYR 71 HE2 -0.04 0.05 -0.15 -0.04 6.85 6.67 1ujrA7 VAL 72 H -0.04 0.73 0.12 -0.55 8.24 8.50 1ujrA7 VAL 72 HA -0.12 0.10 0.99 -0.75 4.13 4.34 1ujrA7 VAL 72 HB -0.22 0.18 0.08 -0.04 2.12 2.12 1ujrA7 VAL 72 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 1ujrA7 VAL 72 HG23 0.02 -0.05 -0.34 -0.04 0.95 0.53 1ujrA7 ALA 73 H -0.19 0.73 0.23 -0.55 8.40 8.63 1ujrA7 ALA 73 HA -0.22 0.06 0.84 -0.75 4.34 4.26 1ujrA7 ALA 73 HB3 -0.21 0.02 0.01 -0.04 1.41 1.19 1ujrA7 ASP 74 H -0.25 0.70 0.44 -0.55 8.40 8.75 1ujrA7 ASP 74 HA 0.01 0.00 0.93 -0.75 4.63 4.82 1ujrA7 ASP 74 HB2 0.19 0.01 0.09 -0.04 2.71 2.97 1ujrA7 ASP 74 HB3 0.18 0.20 0.30 -0.04 2.70 3.34 1ujrA7 LEU 75 H 0.10 0.58 0.49 -0.55 8.37 8.99 1ujrA7 LEU 75 HA 0.19 0.07 0.73 -0.75 4.35 4.58 1ujrA7 LEU 75 HB2 0.35 0.17 0.01 -0.04 1.64 2.13 1ujrA7 LEU 75 HB3 0.41 -0.03 0.04 -0.04 1.64 2.03 1ujrA7 LEU 75 HG 0.18 0.02 -0.03 -0.04 1.64 1.77 1ujrA7 LEU 75 HD13 -0.13 -0.07 -0.38 -0.04 0.93 0.32 1ujrA7 LEU 75 HD23 0.03 0.08 -0.28 -0.04 0.89 0.69 1ujrA7 GLU 76 H 0.15 0.66 0.32 -0.55 8.60 9.19 1ujrA7 GLU 76 HA 0.15 0.10 0.41 -0.75 4.29 4.19 1ujrA7 GLU 76 HB2 0.13 0.00 0.18 -0.04 2.09 2.37 1ujrA7 GLU 76 HB3 0.12 0.01 -0.02 -0.04 1.99 2.05 1ujrA7 GLU 76 HG2 0.10 0.05 0.12 -0.04 2.34 2.56 1ujrA7 GLU 76 HG3 0.09 -0.02 0.15 -0.04 2.34 2.52 1ujrA7 ASN 77 H 0.15 -0.01 -0.33 -0.55 8.53 7.80 1ujrA7 ASN 77 HA 0.11 0.23 0.82 -0.75 4.76 5.17 1ujrA7 ASN 77 HB2 0.17 -0.05 -0.02 -0.04 2.88 2.94 1ujrA7 ASN 77 HB3 0.13 0.02 0.00 -0.04 2.79 2.90 1ujrA7 ASN 77 HD21 0.14 -0.09 -0.10 -0.04 7.03 6.93 1ujrA7 ASN 77 HD22 0.09 0.02 -0.09 -0.04 7.74 7.72 1ujrA7 MET 78 H 0.15 -0.10 -0.57 -0.55 8.47 7.39 1ujrA7 MET 78 HA 0.17 -0.00 0.46 -0.75 4.52 4.40 1ujrA7 MET 78 HB2 0.09 0.03 -0.36 -0.04 2.15 1.87 1ujrA7 MET 78 HB3 0.12 0.03 0.41 -0.04 2.03 2.54 1ujrA7 MET 78 HG2 -0.04 -0.05 0.15 -0.04 2.63 2.65 1ujrA7 MET 78 HG3 0.10 0.02 0.14 -0.04 2.56 2.77 1ujrA7 MET 78 HE3 -0.64 -0.05 -0.07 -0.04 2.10 1.29 1ujrA7 VAL 79 H 0.15 0.36 0.12 -0.55 8.24 8.33 1ujrA7 VAL 79 HA 0.19 0.13 0.94 -0.75 4.13 4.64 1ujrA7 VAL 79 HB 0.18 -0.01 -0.17 -0.04 2.12 2.08 1ujrA7 VAL 79 HG13 0.16 0.09 -0.41 -0.04 0.97 0.77 1ujrA7 VAL 79 HG23 0.28 -0.02 -0.14 -0.04 0.95 1.02 1ujrA7 GLN 80 H 0.14 0.84 0.34 -0.55 8.47 9.25 1ujrA7 GLN 80 HA -0.26 0.13 1.32 -0.75 4.36 4.80 1ujrA7 GLN 80 HB2 -0.03 -0.03 -0.15 -0.04 2.15 1.90 1ujrA7 GLN 80 HB3 0.02 -0.07 -0.03 -0.04 2.02 1.90 1ujrA7 GLN 80 HG2 0.21 0.12 0.05 -0.04 2.40 2.74 1ujrA7 GLN 80 HG3 0.11 -0.11 0.26 -0.04 2.39 2.60 1ujrA7 GLN 80 HE21 -0.07 0.03 -0.25 -0.04 6.97 6.64 1ujrA7 GLN 80 HE22 -0.34 -0.05 -0.16 -0.04 7.69 7.10 1ujrA7 TYR 81 H -0.80 0.72 0.40 -0.55 8.29 8.06 1ujrA7 TYR 81 HA 0.09 0.27 1.19 -0.75 4.56 5.36 1ujrA7 TYR 81 HB2 -0.10 0.18 0.00 -0.04 3.06 3.10 1ujrA7 TYR 81 HB3 0.10 -0.01 -0.10 -0.04 2.98 2.93 1ujrA7 TYR 81 HD2 -0.23 0.04 -0.22 -0.04 7.15 6.69 1ujrA7 TYR 81 HE2 -0.00 -0.06 -0.04 -0.04 6.85 6.70 1ujrA7 ARG 82 H 0.09 0.87 0.29 -0.55 8.46 9.15 1ujrA7 ARG 82 HA -0.45 -0.13 0.46 -0.75 4.34 3.47 1ujrA7 ARG 82 HB2 -0.16 0.24 0.27 -0.04 1.90 2.20 1ujrA7 ARG 82 HB3 -0.19 -0.38 -0.06 -0.04 1.80 1.13 1ujrA7 ARG 82 HG2 -2.04 -0.03 -0.03 -0.04 1.67 -0.47 1ujrA7 ARG 82 HG3 -0.65 0.00 0.02 -0.04 1.67 1.00 1ujrA7 ARG 82 HD2 -0.30 -0.02 0.10 -0.04 3.22 2.96 1ujrA7 ARG 82 HD3 -0.39 -0.06 -0.05 -0.04 3.22 2.68 1ujrA7 ARG 83 H -0.19 0.55 0.32 -0.55 8.46 8.59 1ujrA7 ARG 83 HA -0.02 0.08 0.21 -0.75 4.34 3.86 1ujrA7 ARG 83 HB2 -0.05 0.05 -0.23 -0.04 1.90 1.63 1ujrA7 ARG 83 HB3 -0.03 -0.08 0.04 -0.04 1.80 1.69 1ujrA7 ARG 83 HG2 0.01 0.04 -0.07 -0.04 1.67 1.61 1ujrA7 ARG 83 HG3 -0.00 0.00 -0.16 -0.04 1.67 1.47 1ujrA7 ARG 83 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1ujrA7 ARG 83 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1ujrA7 ASN 84 H -0.06 0.08 -0.00 -0.55 8.53 8.01 1ujrA7 ASN 84 HA 0.01 0.11 0.42 -0.75 4.76 4.55 1ujrA7 ASN 84 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.93 1ujrA7 ASN 84 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 1ujrA7 ASN 84 HD21 0.00 -0.03 0.02 -0.04 7.03 6.99 1ujrA7 ASN 84 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1ujrA7 GLU 85 H -0.07 0.02 -0.23 -0.55 8.60 7.77 1ujrA7 GLU 85 HA 0.01 0.15 0.74 -0.75 4.29 4.44 1ujrA7 GLU 85 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.08 1ujrA7 GLU 85 HB3 -0.07 -0.01 0.23 -0.04 1.99 2.09 1ujrA7 GLU 85 HG2 -0.01 -0.09 0.05 -0.04 2.34 2.25 1ujrA7 GLU 85 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 1ujrA7 HIS 86 H 0.10 0.33 -0.05 -0.55 8.41 8.25 1ujrA7 HIS 86 HA 0.06 0.28 0.24 -0.75 4.63 4.45 1ujrA7 HIS 86 HB2 -0.06 0.07 0.07 -0.04 3.26 3.31 1ujrA7 HIS 86 HB3 -0.08 -0.06 -0.07 -0.04 3.20 2.95 1ujrA7 HIS 86 HD2 -0.41 -0.01 -0.03 -0.04 6.97 6.48 1ujrA7 HIS 86 HE1 -0.33 -0.06 -0.04 -0.04 7.75 7.28 1ujrA7 GLY 87 H 0.07 -0.03 -0.35 -0.55 8.43 7.58 1ujrA7 GLY 87 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 1ujrA7 GLY 87 HA3 0.04 -0.04 0.23 -0.51 4.01 3.73 1ujrA7 ARG 88 H 0.03 0.04 -0.17 -0.55 8.46 7.81 1ujrA7 ARG 88 HA 0.06 0.06 0.49 -0.75 4.34 4.19 1ujrA7 ARG 88 HB2 -0.01 -0.01 0.20 -0.04 1.90 2.05 1ujrA7 ARG 88 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 1ujrA7 ARG 88 HG2 0.01 0.05 0.02 -0.04 1.67 1.70 1ujrA7 ARG 88 HG3 -0.00 -0.09 0.06 -0.04 1.67 1.59 1ujrA7 ARG 88 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.14 1ujrA7 ARG 88 HD3 -0.11 -0.04 0.05 -0.04 3.22 3.08 1ujrA7 ARG 89 H 0.10 0.27 0.37 -0.55 8.46 8.65 1ujrA7 ARG 89 HA 0.18 0.16 0.92 -0.75 4.34 4.85 1ujrA7 ARG 89 HB2 0.27 -0.03 -0.25 -0.04 1.90 1.84 1ujrA7 ARG 89 HB3 0.25 0.16 -0.29 -0.04 1.80 1.87 1ujrA7 ARG 89 HG2 0.16 0.02 -0.10 -0.04 1.67 1.72 1ujrA7 ARG 89 HG3 0.12 -0.05 -0.10 -0.04 1.67 1.60 1ujrA7 ARG 89 HD2 0.17 -0.01 -0.29 -0.04 3.22 3.05 1ujrA7 ARG 89 HD3 0.19 -0.03 -0.22 -0.04 3.22 3.13 1ujrA7 ARG 90 H 0.14 0.62 0.39 -0.55 8.46 9.07 1ujrA7 ARG 90 HA 0.06 0.13 0.79 -0.75 4.34 4.56 1ujrA7 ARG 90 HB2 0.17 -0.06 0.02 -0.04 1.90 1.99 1ujrA7 ARG 90 HB3 0.11 -0.01 0.13 -0.04 1.80 1.98 1ujrA7 ARG 90 HG2 0.04 0.05 -0.05 -0.04 1.67 1.68 1ujrA7 ARG 90 HG3 0.04 0.18 0.21 -0.04 1.67 2.06 1ujrA7 ARG 90 HD2 0.11 -0.09 -0.27 -0.04 3.22 2.93 1ujrA7 ARG 90 HD3 0.12 -0.01 -0.11 -0.04 3.22 3.17 1ujrA7 LYS 91 H 0.00 0.13 0.24 -0.55 8.42 8.24 1ujrA7 LYS 91 HA 0.22 0.16 0.76 -0.75 4.32 4.70 1ujrA7 LYS 91 HB2 0.09 -0.06 0.20 -0.04 1.87 2.06 1ujrA7 LYS 91 HB3 0.35 -0.03 0.06 -0.04 1.79 2.12 1ujrA7 LYS 91 HG2 0.24 0.39 0.28 -0.04 1.46 2.33 1ujrA7 LYS 91 HG3 0.17 -0.06 0.07 -0.04 1.46 1.60 1ujrA7 LYS 91 HD2 0.45 0.05 0.04 -0.04 1.69 2.19 1ujrA7 LYS 91 HD3 0.20 0.04 0.08 -0.04 1.68 1.95 1ujrA7 LYS 91 HE2 0.18 -0.02 0.03 -0.04 2.99 3.15 1ujrA7 LYS 91 HE3 0.34 -0.07 0.02 -0.04 2.99 3.24 1ujrA7 ILE 92 H 0.34 0.93 0.50 -0.55 8.25 9.47 1ujrA7 ILE 92 HA 0.64 0.16 1.16 -0.75 4.18 5.38 1ujrA7 ILE 92 HB 0.56 0.01 0.09 -0.04 1.89 2.51 1ujrA7 ILE 92 HG12 0.28 0.12 -0.46 -0.04 1.49 1.40 1ujrA7 ILE 92 HG13 0.34 -0.00 -0.21 -0.04 1.21 1.30 1ujrA7 ILE 92 HG23 0.40 -0.04 -0.29 -0.04 0.93 0.97 1ujrA7 ILE 92 HD13 0.37 -0.04 -0.27 -0.04 0.88 0.91 1ujrA7 LYS 93 H 0.19 0.59 0.33 -0.55 8.42 8.97 1ujrA7 LYS 93 HA -0.29 0.17 0.77 -0.75 4.32 4.22 1ujrA7 LYS 93 HB2 -0.59 0.05 0.01 -0.04 1.87 1.30 1ujrA7 LYS 93 HB3 -0.95 0.07 -0.27 -0.04 1.79 0.60 1ujrA7 LYS 93 HG2 -1.12 -0.05 -0.18 -0.04 1.46 0.07 1ujrA7 LYS 93 HG3 -0.52 -0.06 -0.28 -0.04 1.46 0.56 1ujrA7 LYS 93 HD2 -0.76 0.07 -0.17 -0.04 1.69 0.79 1ujrA7 LYS 93 HD3 -1.72 0.02 -0.15 -0.04 1.68 -0.20 1ujrA7 LYS 93 HE2 -1.21 -0.03 -0.15 -0.04 2.99 1.56 1ujrA7 LYS 93 HE3 -0.78 -0.07 -0.19 -0.04 2.99 1.91 1ujrA7 ARG 94 H -0.50 0.22 0.12 -0.55 8.46 7.75 1ujrA7 ARG 94 HA -0.57 0.05 0.81 -0.75 4.34 3.87 1ujrA7 ARG 94 HB2 -1.01 -0.01 0.08 -0.04 1.90 0.92 1ujrA7 ARG 94 HB3 -0.51 0.04 0.11 -0.04 1.80 1.40 1ujrA7 ARG 94 HG2 -0.51 0.11 -0.14 -0.04 1.67 1.10 1ujrA7 ARG 94 HG3 -1.45 -0.11 -0.12 -0.04 1.67 -0.05 1ujrA7 ARG 94 HD2 -0.68 -0.05 -0.11 -0.04 3.22 2.33 1ujrA7 ARG 94 HD3 -0.86 0.01 -0.07 -0.04 3.22 2.25 1ujrA7 ASP 95 H -0.09 0.61 0.39 -0.55 8.40 8.76 1ujrA7 ASP 95 HA -0.30 0.20 0.85 -0.75 4.63 4.63 1ujrA7 ASP 95 HB2 -0.90 -0.03 -0.10 -0.04 2.71 1.64 1ujrA7 ASP 95 HB3 -0.36 -0.03 -0.12 -0.04 2.70 2.15 1ujrA7 ILE 96 H -0.13 0.14 0.14 -0.55 8.25 7.85 1ujrA7 ILE 96 HA 0.06 0.15 1.02 -0.75 4.18 4.66 1ujrA7 ILE 96 HB -0.05 -0.10 0.06 -0.04 1.89 1.77 1ujrA7 ILE 96 HG12 0.01 0.10 -0.11 -0.04 1.49 1.45 1ujrA7 ILE 96 HG13 -0.07 -0.12 -0.25 -0.04 1.21 0.73 1ujrA7 ILE 96 HG23 0.01 0.07 -0.33 -0.04 0.93 0.64 1ujrA7 ILE 96 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.74 1ujrA7 ILE 97 H 0.07 0.75 0.07 -0.55 8.25 8.59 1ujrA7 ILE 97 HA 0.06 0.11 0.81 -0.75 4.18 4.40 1ujrA7 ILE 97 HB 0.09 -0.04 -0.47 -0.04 1.89 1.44 1ujrA7 ILE 97 HG12 0.22 0.02 -0.55 -0.04 1.49 1.14 1ujrA7 ILE 97 HG13 0.19 -0.07 -0.25 -0.04 1.21 1.04 1ujrA7 ILE 97 HG23 0.05 -0.07 -0.31 -0.04 0.93 0.57 1ujrA7 ILE 97 HD13 0.14 0.00 -0.02 -0.04 0.88 0.95 1ujrA7 ASP 98 H 0.04 0.03 0.04 -0.55 8.40 7.97 1ujrA7 ASP 98 HA 0.02 0.35 0.32 -0.75 4.63 4.56 1ujrA7 ASP 98 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 1ujrA7 ASP 98 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 1ujrA7 ILE 99 H 0.02 0.17 0.06 -0.55 8.25 7.95 1ujrA7 ILE 99 HA -0.01 0.16 0.39 -0.75 4.18 3.96 1ujrA7 ILE 99 HB -0.00 0.09 0.03 -0.04 1.89 1.97 1ujrA7 ILE 99 HG12 0.01 -0.18 -0.45 -0.04 1.49 0.83 1ujrA7 ILE 99 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 1ujrA7 ILE 99 HG23 -0.00 0.02 0.06 -0.04 0.93 0.97 1ujrA7 ILE 99 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1ujrA7 PRO 100 HA 0.01 0.09 0.54 -0.51 4.44 4.57 1ujrA7 PRO 100 HB2 -0.00 -0.22 0.00 -0.04 2.28 2.02 1ujrA7 PRO 100 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 1ujrA7 PRO 100 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 1ujrA7 PRO 100 HG3 -0.04 0.12 0.05 -0.04 2.03 2.12 1ujrA7 PRO 100 HD2 -0.01 0.17 0.17 -0.04 3.68 3.97 1ujrA7 PRO 100 HD3 -0.04 0.22 0.14 -0.04 3.65 3.94 1ujrA7 LYS 101 H 0.01 -0.03 0.19 -0.55 8.42 8.04 1ujrA7 LYS 101 HA 0.01 0.28 0.81 -0.75 4.32 4.67 1ujrA7 LYS 101 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 1ujrA7 LYS 101 HB3 0.01 -0.11 0.14 -0.04 1.79 1.80 1ujrA7 LYS 101 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1ujrA7 LYS 101 HG3 0.01 0.05 -0.09 -0.04 1.46 1.38 1ujrA7 LYS 101 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 1ujrA7 LYS 101 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1ujrA7 LYS 101 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1ujrA7 LYS 101 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1ujrA7 LYS 102 H 0.01 -0.10 0.14 -0.55 8.42 7.92 1ujrA7 LYS 102 HA 0.00 0.27 0.64 -0.75 4.32 4.48 1ujrA7 LYS 102 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 1ujrA7 LYS 102 HB3 0.01 -0.11 0.09 -0.04 1.79 1.73 1ujrA7 LYS 102 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 1ujrA7 LYS 102 HG3 0.00 0.13 -0.00 -0.04 1.46 1.55 1ujrA7 LYS 102 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1ujrA7 LYS 102 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.57 1ujrA7 LYS 102 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.90 1ujrA7 LYS 102 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1ujrA7 GLY 103 H 0.00 -0.12 0.03 -0.55 8.43 7.79 1ujrA7 GLY 103 HA2 0.00 0.04 0.26 -0.51 4.01 3.80 1ujrA7 GLY 103 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 1ujrA7 VAL 104 H -0.00 -0.11 -0.45 -0.55 8.24 7.13 1ujrA7 VAL 104 HA -0.00 -0.03 0.31 -0.75 4.13 3.65 1ujrA7 VAL 104 HB -0.00 -0.04 -0.01 -0.04 2.12 2.03 1ujrA7 VAL 104 HG13 0.00 0.06 -0.19 -0.04 0.97 0.80 1ujrA7 VAL 104 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 1ujrA7 SER 105 H -0.00 0.20 0.30 -0.55 8.46 8.41 1ujrA7 SER 105 HA 0.00 0.07 0.51 -0.75 4.49 4.31 1ujrA7 SER 105 HB2 0.00 0.26 -0.15 -0.04 3.95 4.02 1ujrA7 SER 105 HB3 0.00 -0.09 -0.05 -0.04 3.93 3.75 1ujrA7 GLY 106 H 0.00 0.18 0.12 -0.55 8.43 8.18 1ujrA7 GLY 106 HA2 0.00 0.21 0.98 -0.51 4.01 4.69 1ujrA7 GLY 106 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1ujrA7 PRO 107 HA 0.00 0.09 0.53 -0.51 4.44 4.55 1ujrA7 PRO 107 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1ujrA7 PRO 107 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 1ujrA7 PRO 107 HG2 0.00 0.01 0.04 -0.04 2.03 2.05 1ujrA7 PRO 107 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1ujrA7 PRO 107 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 1ujrA7 PRO 107 HD3 0.00 0.31 0.16 -0.04 3.65 4.08 1ujrA7 SER 108 H 0.00 0.27 0.23 -0.55 8.46 8.42 1ujrA7 SER 108 HA 0.00 0.08 0.50 -0.75 4.49 4.31 1ujrA7 SER 108 HB2 0.00 0.16 -0.13 -0.04 3.95 3.94 1ujrA7 SER 108 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.80 1ujrA7 SER 109 H 0.00 0.12 0.15 -0.55 8.46 8.19 1ujrA7 SER 109 HA 0.00 0.14 0.72 -0.75 4.49 4.60 1ujrA7 SER 109 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1ujrA7 SER 109 HB3 0.00 0.09 -0.02 -0.04 3.93 3.96 1ujrA7 GLY 110 H 0.00 0.12 0.07 -0.55 8.43 8.08 1ujrA7 GLY 110 HA2 0.00 0.21 0.54 -0.51 4.01 4.25 1ujrA7 GLY 110 HA3 0.00 0.08 0.14 -0.51 4.01 3.73