============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 21 1.040 -2.522 -6.905 0.299 -99.200 -91.000 TRP6 21 1.020 -3.321 -4.810 -0.435 -99.200 -91.000 TYR 36 0.840 -7.623 9.914 -2.603 -99.200 -91.000 TRP 40 1.040 -3.844 6.495 6.462 -99.200 -91.000 TRP6 40 1.020 -2.637 4.836 5.297 -99.200 -91.000 HIS 46 0.900 -7.010 3.987 -5.587 -99.200 -91.000 HIS 58 0.900 0.204 -5.099 0.573 -99.200 -91.000 PHE 59 1.000 3.553 2.610 3.093 -99.200 -91.000 TYR 68 0.840 16.289 -6.979 -8.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yusA5 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.59 2yusA5 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 2yusA5 SER 2 H -0.00 0.21 0.07 -0.55 8.46 8.19 2yusA5 SER 2 HA -0.00 0.12 0.98 -0.75 4.49 4.83 2yusA5 SER 2 HB2 -0.00 0.01 -0.07 -0.04 3.95 3.85 2yusA5 SER 2 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.94 2yusA5 SER 3 H -0.01 0.11 0.12 -0.55 8.46 8.14 2yusA5 SER 3 HA -0.01 0.05 0.41 -0.75 4.49 4.18 2yusA5 SER 3 HB2 -0.01 0.00 0.11 -0.04 3.95 4.02 2yusA5 SER 3 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2yusA5 GLY 4 H -0.01 0.09 0.04 -0.55 8.43 8.00 2yusA5 GLY 4 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2yusA5 GLY 4 HA3 -0.02 0.13 0.47 -0.51 4.01 4.08 2yusA5 SER 5 H -0.02 0.19 0.07 -0.55 8.46 8.15 2yusA5 SER 5 HA -0.03 0.15 1.03 -0.75 4.49 4.89 2yusA5 SER 5 HB2 -0.02 0.12 0.08 -0.04 3.95 4.08 2yusA5 SER 5 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 2yusA5 SER 6 H -0.04 0.16 0.10 -0.55 8.46 8.13 2yusA5 SER 6 HA -0.05 0.02 0.42 -0.75 4.49 4.13 2yusA5 SER 6 HB2 -0.07 -0.04 0.19 -0.04 3.95 3.99 2yusA5 SER 6 HB3 -0.07 -0.10 0.24 -0.04 3.93 3.96 2yusA5 GLY 7 H -0.04 -0.01 0.03 -0.55 8.43 7.86 2yusA5 GLY 7 HA2 -0.03 0.11 0.51 -0.51 4.01 4.09 2yusA5 GLY 7 HA3 -0.03 0.02 0.31 -0.51 4.01 3.79 2yusA5 THR 8 H -0.01 0.24 0.13 -0.55 8.28 8.09 2yusA5 THR 8 HA -0.01 0.04 0.66 -0.75 4.39 4.32 2yusA5 THR 8 HB -0.01 -0.00 0.02 -0.04 4.32 4.29 2yusA5 THR 8 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2yusA5 LEU 9 H -0.01 0.15 0.10 -0.55 8.37 8.07 2yusA5 LEU 9 HA -0.00 -0.00 0.31 -0.75 4.35 3.91 2yusA5 LEU 9 HB2 0.00 0.01 0.21 -0.04 1.64 1.82 2yusA5 LEU 9 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 2yusA5 LEU 9 HG -0.00 0.02 -0.85 -0.04 1.64 0.77 2yusA5 LEU 9 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2yusA5 LEU 9 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2yusA5 ALA 10 H -0.00 0.04 -0.54 -0.55 8.40 7.36 2yusA5 ALA 10 HA 0.00 0.08 0.53 -0.75 4.34 4.20 2yusA5 ALA 10 HB3 0.01 0.09 -0.03 -0.04 1.41 1.44 2yusA5 LYS 11 H 0.00 0.32 0.12 -0.55 8.42 8.31 2yusA5 LYS 11 HA 0.00 0.07 0.40 -0.75 4.32 4.04 2yusA5 LYS 11 HB2 -0.00 0.00 -0.02 -0.04 1.87 1.81 2yusA5 LYS 11 HB3 -0.00 0.16 -0.17 -0.04 1.79 1.74 2yusA5 LYS 11 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.25 2yusA5 LYS 11 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 2yusA5 LYS 11 HD2 -0.00 -0.01 -0.12 -0.04 1.69 1.51 2yusA5 LYS 11 HD3 -0.00 -0.01 -0.65 -0.04 1.68 0.97 2yusA5 LYS 11 HE2 0.00 0.00 -0.09 -0.04 2.99 2.86 2yusA5 LYS 11 HE3 0.00 -0.03 -0.09 -0.04 2.99 2.83 2yusA5 SER 12 H 0.01 0.20 0.00 -0.55 8.46 8.12 2yusA5 SER 12 HA -0.02 0.22 0.96 -0.75 4.49 4.89 2yusA5 SER 12 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 2yusA5 SER 12 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.86 2yusA5 LYS 13 H -0.02 0.22 0.01 -0.55 8.42 8.08 2yusA5 LYS 13 HA -0.00 0.04 0.37 -0.75 4.32 3.97 2yusA5 LYS 13 HB2 -0.01 -0.00 -0.00 -0.04 1.87 1.82 2yusA5 LYS 13 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 2yusA5 LYS 13 HG2 -0.03 0.00 0.17 -0.04 1.46 1.56 2yusA5 LYS 13 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.39 2yusA5 LYS 13 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2yusA5 LYS 13 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 2yusA5 LYS 13 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2yusA5 LYS 13 HE3 -0.01 0.08 0.05 -0.04 2.99 3.07 2yusA5 GLY 14 H -0.04 0.19 -0.01 -0.55 8.43 8.02 2yusA5 GLY 14 HA2 -0.03 0.12 0.24 -0.51 4.01 3.84 2yusA5 GLY 14 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 2yusA5 ALA 15 H -0.03 0.27 0.14 -0.55 8.40 8.24 2yusA5 ALA 15 HA -0.08 0.05 0.53 -0.75 4.34 4.09 2yusA5 ALA 15 HB3 -0.11 0.04 -0.11 -0.04 1.41 1.19 2yusA5 SER 16 H -0.05 0.06 0.16 -0.55 8.46 8.08 2yusA5 SER 16 HA 0.00 0.19 0.88 -0.75 4.49 4.81 2yusA5 SER 16 HB2 -0.03 -0.00 0.00 -0.04 3.95 3.88 2yusA5 SER 16 HB3 -0.04 -0.04 0.13 -0.04 3.93 3.95 2yusA5 ALA 17 H -0.03 -0.04 0.12 -0.55 8.40 7.90 2yusA5 ALA 17 HA 0.00 0.01 0.28 -0.75 4.34 3.88 2yusA5 ALA 17 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2yusA5 GLY 18 H 0.02 0.05 0.09 -0.55 8.43 8.04 2yusA5 GLY 18 HA2 0.07 -0.04 0.37 -0.51 4.01 3.90 2yusA5 GLY 18 HA3 0.08 0.15 0.46 -0.51 4.01 4.19 2yusA5 ARG 19 H 0.06 0.11 0.06 -0.55 8.46 8.15 2yusA5 ARG 19 HA 0.08 0.24 0.63 -0.75 4.34 4.54 2yusA5 ARG 19 HB2 0.04 -0.00 0.09 -0.04 1.90 1.99 2yusA5 ARG 19 HB3 0.04 -0.01 0.17 -0.04 1.80 1.97 2yusA5 ARG 19 HG2 0.04 0.01 0.15 -0.04 1.67 1.84 2yusA5 ARG 19 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 2yusA5 ARG 19 HD2 0.02 0.01 0.03 -0.04 3.22 3.25 2yusA5 ARG 19 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 2yusA5 GLU 20 H 0.19 0.30 -0.80 -0.55 8.60 7.75 2yusA5 GLU 20 HA 0.07 0.22 0.86 -0.75 4.29 4.69 2yusA5 GLU 20 HB2 0.23 -0.03 -0.06 -0.04 2.09 2.20 2yusA5 GLU 20 HB3 0.16 -0.01 0.13 -0.04 1.99 2.23 2yusA5 GLU 20 HG2 0.05 0.08 0.00 -0.04 2.34 2.43 2yusA5 GLU 20 HG3 0.08 -0.06 -0.17 -0.04 2.34 2.15 2yusA5 TRP 21 H 0.23 0.22 -0.07 -0.55 7.97 7.79 2yusA5 TRP 21 HA -0.09 0.17 0.76 -0.75 4.62 4.71 2yusA5 TRP 21 HB2 -0.13 0.15 -0.05 -0.04 3.23 3.16 2yusA5 TRP 21 HB3 -0.15 -0.12 0.06 -0.04 3.23 2.98 2yusA5 TRP 21 HD1 -0.17 -0.16 -0.56 -0.04 7.22 6.29 2yusA5 TRP 21 HE1 -0.12 -0.06 -0.08 -0.04 10.20 9.91 2yusA5 TRP 21 HE3 -0.11 -0.13 -0.24 -0.04 7.59 7.06 2yusA5 TRP 21 HZ2 0.08 -0.07 -0.21 -0.04 7.44 7.20 2yusA5 TRP 21 HZ3 0.06 0.18 -0.35 -0.04 7.13 6.98 2yusA5 TRP 21 HH2 0.13 -0.01 -0.09 -0.04 7.19 7.18 2yusA5 THR 22 H 0.25 0.12 0.15 -0.55 8.28 8.25 2yusA5 THR 22 HA 0.09 0.28 0.92 -0.75 4.39 4.93 2yusA5 THR 22 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 2yusA5 THR 22 HG23 -0.02 0.04 -0.25 -0.04 1.22 0.95 2yusA5 GLU 23 H 0.07 0.24 0.15 -0.55 8.60 8.51 2yusA5 GLU 23 HA 0.09 0.13 0.35 -0.75 4.29 4.11 2yusA5 GLU 23 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 2yusA5 GLU 23 HB3 0.05 -0.06 0.12 -0.04 1.99 2.06 2yusA5 GLU 23 HG2 0.04 0.02 0.00 -0.04 2.34 2.35 2yusA5 GLU 23 HG3 0.05 0.01 -0.20 -0.04 2.34 2.16 2yusA5 GLN 24 H 0.07 0.00 -0.38 -0.55 8.47 7.61 2yusA5 GLN 24 HA 0.07 0.13 0.49 -0.75 4.36 4.30 2yusA5 GLN 24 HB2 0.04 0.02 0.10 -0.04 2.15 2.26 2yusA5 GLN 24 HB3 0.04 -0.12 0.14 -0.04 2.02 2.04 2yusA5 GLN 24 HG2 0.04 0.03 -0.11 -0.04 2.40 2.32 2yusA5 GLN 24 HG3 0.04 0.03 0.04 -0.04 2.39 2.45 2yusA5 GLN 24 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 2yusA5 GLN 24 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2yusA5 GLU 25 H 0.08 0.03 0.02 -0.55 8.60 8.20 2yusA5 GLU 25 HA 0.14 0.06 0.35 -0.75 4.29 4.09 2yusA5 GLU 25 HB2 0.10 -0.16 0.22 -0.04 2.09 2.21 2yusA5 GLU 25 HB3 -0.10 0.06 -0.01 -0.04 1.99 1.90 2yusA5 GLU 25 HG2 -0.28 0.05 0.05 -0.04 2.34 2.13 2yusA5 GLU 25 HG3 -0.21 0.02 0.01 -0.04 2.34 2.12 2yusA5 THR 26 H 0.39 0.57 -0.26 -0.55 8.28 8.43 2yusA5 THR 26 HA 0.19 -0.03 0.29 -0.75 4.39 4.09 2yusA5 THR 26 HB 0.15 0.14 0.03 -0.04 4.32 4.60 2yusA5 THR 26 HG23 0.06 -0.00 -0.07 -0.04 1.22 1.17 2yusA5 LEU 27 H 0.16 0.41 -0.12 -0.55 8.37 8.27 2yusA5 LEU 27 HA 0.09 0.03 0.42 -0.75 4.35 4.13 2yusA5 LEU 27 HB2 0.10 0.18 0.32 -0.04 1.64 2.19 2yusA5 LEU 27 HB3 0.09 -0.06 0.02 -0.04 1.64 1.65 2yusA5 LEU 27 HG 0.07 0.03 0.14 -0.04 1.64 1.84 2yusA5 LEU 27 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 2yusA5 LEU 27 HD23 0.04 -0.01 0.06 -0.04 0.89 0.95 2yusA5 LEU 28 H 0.18 0.42 -0.07 -0.55 8.37 8.36 2yusA5 LEU 28 HA 0.37 -0.01 0.33 -0.75 4.35 4.28 2yusA5 LEU 28 HB2 0.22 0.06 0.17 -0.04 1.64 2.05 2yusA5 LEU 28 HB3 0.31 -0.01 -0.10 -0.04 1.64 1.79 2yusA5 LEU 28 HG 0.08 -0.05 0.02 -0.04 1.64 1.64 2yusA5 LEU 28 HD13 0.02 0.00 0.06 -0.04 0.93 0.97 2yusA5 LEU 28 HD23 -0.22 0.05 -0.00 -0.04 0.89 0.67 2yusA5 LEU 29 H 0.38 0.64 -0.05 -0.55 8.37 8.80 2yusA5 LEU 29 HA 0.30 -0.04 0.29 -0.75 4.35 4.15 2yusA5 LEU 29 HB2 0.73 -0.08 0.04 -0.04 1.64 2.29 2yusA5 LEU 29 HB3 0.20 0.19 0.14 -0.04 1.64 2.13 2yusA5 LEU 29 HG 0.10 -0.06 -0.06 -0.04 1.64 1.58 2yusA5 LEU 29 HD13 0.06 0.01 -0.27 -0.04 0.93 0.69 2yusA5 LEU 29 HD23 0.30 0.01 -0.07 -0.04 0.89 1.08 2yusA5 LEU 30 H 0.10 0.52 -0.11 -0.55 8.37 8.34 2yusA5 LEU 30 HA 0.02 -0.02 0.33 -0.75 4.35 3.92 2yusA5 LEU 30 HB2 0.04 0.14 0.17 -0.04 1.64 1.95 2yusA5 LEU 30 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2yusA5 LEU 30 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2yusA5 LEU 30 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.80 2yusA5 LEU 30 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 2yusA5 GLU 31 H 0.04 0.72 -0.05 -0.55 8.60 8.76 2yusA5 GLU 31 HA -0.06 -0.04 0.35 -0.75 4.29 3.79 2yusA5 GLU 31 HB2 0.10 0.05 0.10 -0.04 2.09 2.29 2yusA5 GLU 31 HB3 0.17 0.12 0.18 -0.04 1.99 2.42 2yusA5 GLU 31 HG2 0.21 -0.03 -0.03 -0.04 2.34 2.45 2yusA5 GLU 31 HG3 -0.02 -0.06 -0.16 -0.04 2.34 2.06 2yusA5 ALA 32 H -0.40 0.77 -0.13 -0.55 8.40 8.09 2yusA5 ALA 32 HA -0.59 -0.07 0.48 -0.75 4.34 3.41 2yusA5 ALA 32 HB3 -0.41 0.01 0.02 -0.04 1.41 1.00 2yusA5 LEU 33 H -0.17 0.76 -0.04 -0.55 8.37 8.37 2yusA5 LEU 33 HA -0.38 -0.02 0.16 -0.75 4.35 3.36 2yusA5 LEU 33 HB2 -0.11 0.13 0.13 -0.04 1.64 1.75 2yusA5 LEU 33 HB3 -0.29 -0.05 0.01 -0.04 1.64 1.26 2yusA5 LEU 33 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 2yusA5 LEU 33 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2yusA5 LEU 33 HD23 -0.58 -0.02 -0.04 -0.04 0.89 0.21 2yusA5 GLU 34 H -0.22 0.29 -1.02 -0.55 8.60 7.10 2yusA5 GLU 34 HA -0.15 0.08 0.66 -0.75 4.29 4.13 2yusA5 GLU 34 HB2 -0.15 0.29 0.15 -0.04 2.09 2.35 2yusA5 GLU 34 HB3 -0.11 -0.13 0.04 -0.04 1.99 1.74 2yusA5 GLU 34 HG2 -0.09 0.19 -0.13 -0.04 2.34 2.27 2yusA5 GLU 34 HG3 -0.06 -0.06 -0.05 -0.04 2.34 2.12 2yusA5 MET 35 H -0.32 0.32 0.06 -0.55 8.47 7.98 2yusA5 MET 35 HA -0.24 0.14 0.82 -0.75 4.52 4.49 2yusA5 MET 35 HB2 -0.78 -0.02 0.24 -0.04 2.15 1.56 2yusA5 MET 35 HB3 -0.69 -0.04 0.04 -0.04 2.03 1.30 2yusA5 MET 35 HG2 -0.21 -0.00 0.01 -0.04 2.63 2.38 2yusA5 MET 35 HG3 -0.26 0.11 0.03 -0.04 2.56 2.41 2yusA5 MET 35 HE3 -0.27 -0.00 -0.03 -0.04 2.10 1.76 2yusA5 TYR 36 H -0.50 0.45 0.18 -0.55 8.29 7.87 2yusA5 TYR 36 HA -0.17 0.09 0.69 -0.75 4.56 4.42 2yusA5 TYR 36 HB2 -0.19 0.03 0.02 -0.04 3.06 2.88 2yusA5 TYR 36 HB3 -0.15 0.03 0.21 -0.04 2.98 3.04 2yusA5 TYR 36 HD2 -0.07 0.02 -0.11 -0.04 7.15 6.95 2yusA5 TYR 36 HE2 0.03 0.03 -0.05 -0.04 6.85 6.81 2yusA5 LYS 37 H -0.24 0.24 -1.02 -0.55 8.42 6.84 2yusA5 LYS 37 HA -0.55 0.08 0.24 -0.75 4.32 3.33 2yusA5 LYS 37 HB2 -0.30 -0.03 -0.05 -0.04 1.87 1.45 2yusA5 LYS 37 HB3 -0.26 0.36 0.01 -0.04 1.79 1.86 2yusA5 LYS 37 HG2 -0.18 -0.03 -0.09 -0.04 1.46 1.12 2yusA5 LYS 37 HG3 -0.18 -0.09 -0.03 -0.04 1.46 1.12 2yusA5 LYS 37 HD2 -0.14 0.14 -0.04 -0.04 1.69 1.61 2yusA5 LYS 37 HD3 -0.10 -0.02 0.00 -0.04 1.68 1.52 2yusA5 LYS 37 HE2 -0.08 -0.09 -0.02 -0.04 2.99 2.76 2yusA5 LYS 37 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.83 2yusA5 ASP 38 H -0.26 0.09 -0.26 -0.55 8.40 7.42 2yusA5 ASP 38 HA -0.38 0.15 0.59 -0.75 4.63 4.24 2yusA5 ASP 38 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.61 2yusA5 ASP 38 HB3 -0.09 0.05 0.03 -0.04 2.70 2.66 2yusA5 ASP 39 H -0.18 0.02 -0.28 -0.55 8.40 7.42 2yusA5 ASP 39 HA -0.04 0.04 0.47 -0.75 4.63 4.34 2yusA5 ASP 39 HB2 0.03 0.02 0.20 -0.04 2.71 2.91 2yusA5 ASP 39 HB3 -0.13 -0.15 0.21 -0.04 2.70 2.59 2yusA5 TRP 40 H 0.03 0.74 0.28 -0.55 7.97 8.47 2yusA5 TRP 40 HA 0.02 0.13 0.28 -0.75 4.62 4.30 2yusA5 TRP 40 HB2 0.00 -0.04 0.09 -0.04 3.23 3.25 2yusA5 TRP 40 HB3 0.02 -0.10 0.02 -0.04 3.23 3.13 2yusA5 TRP 40 HD1 -0.00 -0.02 0.16 -0.04 7.22 7.31 2yusA5 TRP 40 HE1 -0.02 -0.05 0.07 -0.04 10.20 10.16 2yusA5 TRP 40 HE3 0.03 -0.15 -0.05 -0.04 7.59 7.38 2yusA5 TRP 40 HZ2 -0.11 -0.03 0.01 -0.04 7.44 7.27 2yusA5 TRP 40 HZ3 -0.00 -0.05 -0.35 -0.04 7.13 6.69 2yusA5 TRP 40 HH2 -0.24 0.03 -0.04 -0.04 7.19 6.90 2yusA5 ASN 41 H 0.13 0.11 -0.29 -0.55 8.53 7.93 2yusA5 ASN 41 HA 0.08 0.03 0.34 -0.75 4.76 4.46 2yusA5 ASN 41 HB2 0.01 0.05 0.05 -0.04 2.88 2.94 2yusA5 ASN 41 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 2yusA5 ASN 41 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.88 2yusA5 ASN 41 HD22 -0.11 0.02 -0.05 -0.04 7.74 7.56 2yusA5 LYS 42 H -0.11 0.21 -0.20 -0.55 8.42 7.77 2yusA5 LYS 42 HA -0.07 0.09 0.58 -0.75 4.32 4.16 2yusA5 LYS 42 HB2 -0.68 0.07 0.12 -0.04 1.87 1.34 2yusA5 LYS 42 HB3 -0.57 0.01 -0.05 -0.04 1.79 1.14 2yusA5 LYS 42 HG2 -0.21 -0.03 -0.03 -0.04 1.46 1.14 2yusA5 LYS 42 HG3 -0.53 0.04 0.01 -0.04 1.46 0.94 2yusA5 LYS 42 HD2 -0.18 0.00 -0.02 -0.04 1.69 1.45 2yusA5 LYS 42 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 2yusA5 LYS 42 HE2 -0.19 0.01 -0.01 -0.04 2.99 2.75 2yusA5 LYS 42 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 2yusA5 VAL 43 H 0.03 0.42 -0.10 -0.55 8.24 8.04 2yusA5 VAL 43 HA 0.18 -0.02 0.22 -0.75 4.13 3.76 2yusA5 VAL 43 HB 0.28 0.08 0.08 -0.04 2.12 2.51 2yusA5 VAL 43 HG13 0.26 -0.01 -0.19 -0.04 0.97 0.98 2yusA5 VAL 43 HG23 -0.24 0.05 -0.28 -0.04 0.95 0.44 2yusA5 SER 44 H 0.16 0.36 -0.68 -0.55 8.46 7.76 2yusA5 SER 44 HA 0.17 -0.01 0.22 -0.75 4.49 4.11 2yusA5 SER 44 HB2 0.08 0.13 0.10 -0.04 3.95 4.22 2yusA5 SER 44 HB3 0.13 -0.14 -0.02 -0.04 3.93 3.85 2yusA5 GLU 45 H 0.08 0.22 0.04 -0.55 8.60 8.39 2yusA5 GLU 45 HA 0.04 0.03 0.43 -0.75 4.29 4.04 2yusA5 GLU 45 HB2 0.03 0.02 0.23 -0.04 2.09 2.32 2yusA5 GLU 45 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.96 2yusA5 GLU 45 HG2 0.02 0.05 0.14 -0.04 2.34 2.51 2yusA5 GLU 45 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2yusA5 HIS 46 H 0.20 0.60 -0.22 -0.55 8.41 8.45 2yusA5 HIS 46 HA 0.09 -0.02 0.24 -0.75 4.63 4.20 2yusA5 HIS 46 HB2 0.23 -0.09 -0.05 -0.04 3.26 3.31 2yusA5 HIS 46 HB3 0.15 0.18 -0.03 -0.04 3.20 3.46 2yusA5 HIS 46 HD2 0.11 -0.05 -0.48 -0.04 6.97 6.51 2yusA5 HIS 46 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.63 2yusA5 VAL 47 H 0.23 0.29 -0.48 -0.55 8.24 7.72 2yusA5 VAL 47 HA 0.09 0.01 0.48 -0.75 4.13 3.96 2yusA5 VAL 47 HB 0.12 0.09 0.08 -0.04 2.12 2.36 2yusA5 VAL 47 HG13 0.01 -0.07 -0.15 -0.04 0.97 0.72 2yusA5 VAL 47 HG23 0.34 0.03 -0.08 -0.04 0.95 1.20 2yusA5 GLY 48 H 0.05 0.55 0.05 -0.55 8.43 8.53 2yusA5 GLY 48 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 2yusA5 GLY 48 HA3 -0.02 0.18 0.93 -0.51 4.01 4.59 2yusA5 SER 49 H -0.05 0.24 -0.23 -0.55 8.46 7.87 2yusA5 SER 49 HA -0.06 0.17 0.66 -0.75 4.49 4.50 2yusA5 SER 49 HB2 -0.08 0.02 0.09 -0.04 3.95 3.94 2yusA5 SER 49 HB3 -0.15 -0.03 0.16 -0.04 3.93 3.86 2yusA5 ARG 50 H -0.03 0.41 -0.69 -0.55 8.46 7.60 2yusA5 ARG 50 HA -0.10 0.09 0.62 -0.75 4.34 4.20 2yusA5 ARG 50 HB2 0.02 0.03 -0.10 -0.04 1.90 1.81 2yusA5 ARG 50 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 2yusA5 ARG 50 HG2 -0.31 -0.06 -0.81 -0.04 1.67 0.45 2yusA5 ARG 50 HG3 -0.50 -0.02 -0.14 -0.04 1.67 0.97 2yusA5 ARG 50 HD2 -0.62 -0.09 0.01 -0.04 3.22 2.49 2yusA5 ARG 50 HD3 -0.34 0.06 0.26 -0.04 3.22 3.17 2yusA5 THR 51 H 0.02 0.10 0.15 -0.55 8.28 7.99 2yusA5 THR 51 HA 0.05 0.29 0.91 -0.75 4.39 4.89 2yusA5 THR 51 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 2yusA5 THR 51 HG23 -0.00 0.07 -0.10 -0.04 1.22 1.15 2yusA5 GLN 52 H 0.07 0.22 0.12 -0.55 8.47 8.33 2yusA5 GLN 52 HA 0.20 0.13 0.26 -0.75 4.36 4.20 2yusA5 GLN 52 HB2 0.03 -0.07 0.12 -0.04 2.15 2.18 2yusA5 GLN 52 HB3 0.01 0.06 -0.07 -0.04 2.02 1.97 2yusA5 GLN 52 HG2 0.25 0.05 -0.32 -0.04 2.40 2.33 2yusA5 GLN 52 HG3 0.12 0.01 0.05 -0.04 2.39 2.53 2yusA5 GLN 52 HE21 0.19 -0.08 -0.23 -0.04 6.97 6.81 2yusA5 GLN 52 HE22 0.08 0.03 -0.04 -0.04 7.69 7.71 2yusA5 ASP 53 H -0.01 0.05 -0.24 -0.55 8.40 7.65 2yusA5 ASP 53 HA -0.14 0.10 0.33 -0.75 4.63 4.16 2yusA5 ASP 53 HB2 -0.01 -0.11 0.09 -0.04 2.71 2.64 2yusA5 ASP 53 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 2yusA5 GLU 54 H 0.05 0.03 -0.09 -0.55 8.60 8.04 2yusA5 GLU 54 HA 0.15 0.02 0.36 -0.75 4.29 4.07 2yusA5 GLU 54 HB2 0.12 -0.01 0.20 -0.04 2.09 2.35 2yusA5 GLU 54 HB3 0.19 0.07 0.05 -0.04 1.99 2.26 2yusA5 GLU 54 HG2 0.05 0.03 0.09 -0.04 2.34 2.47 2yusA5 GLU 54 HG3 0.02 -0.10 0.13 -0.04 2.34 2.36 2yusA5 CYS 55 H 0.24 0.40 -0.18 -0.55 8.50 8.42 2yusA5 CYS 55 HA 0.55 -0.04 0.26 -0.75 4.58 4.60 2yusA5 CYS 55 HB2 0.40 0.17 -0.03 -0.04 2.97 3.47 2yusA5 CYS 55 HB3 0.52 0.02 -0.11 -0.04 2.97 3.36 2yusA5 ILE 56 H -0.02 0.49 -0.32 -0.55 8.25 7.86 2yusA5 ILE 56 HA -0.03 0.03 0.45 -0.75 4.18 3.87 2yusA5 ILE 56 HB -0.34 0.09 0.18 -0.04 1.89 1.78 2yusA5 ILE 56 HG12 -3.57 -0.01 0.02 -0.04 1.49 -2.11 2yusA5 ILE 56 HG13 -1.23 0.12 0.07 -0.04 1.21 0.13 2yusA5 ILE 56 HG23 -0.34 -0.03 -0.05 -0.04 0.93 0.48 2yusA5 ILE 56 HD13 -0.89 -0.07 -0.11 -0.04 0.88 -0.23 2yusA5 LEU 57 H 0.06 0.56 0.06 -0.55 8.37 8.50 2yusA5 LEU 57 HA 0.05 0.02 0.41 -0.75 4.35 4.08 2yusA5 LEU 57 HB2 0.15 0.02 0.21 -0.04 1.64 1.98 2yusA5 LEU 57 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 2yusA5 LEU 57 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 2yusA5 LEU 57 HD13 0.00 -0.02 -0.29 -0.04 0.93 0.59 2yusA5 LEU 57 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.84 2yusA5 HIS 58 H 0.33 0.50 0.03 -0.55 8.41 8.72 2yusA5 HIS 58 HA -0.05 -0.03 0.27 -0.75 4.63 4.07 2yusA5 HIS 58 HB2 0.35 -0.06 -0.01 -0.04 3.26 3.50 2yusA5 HIS 58 HB3 -0.10 0.07 -0.02 -0.04 3.20 3.11 2yusA5 HIS 58 HD2 -1.53 0.01 -0.12 -0.04 6.97 5.28 2yusA5 HIS 58 HE1 -0.49 0.12 -0.09 -0.04 7.75 7.24 2yusA5 PHE 59 H 0.21 0.42 -0.36 -0.55 8.34 8.06 2yusA5 PHE 59 HA -0.26 -0.04 0.30 -0.75 4.62 3.86 2yusA5 PHE 59 HB2 0.08 -0.03 0.07 -0.04 3.15 3.23 2yusA5 PHE 59 HB3 0.13 0.14 0.15 -0.04 3.06 3.44 2yusA5 PHE 59 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.22 2yusA5 PHE 59 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.24 2yusA5 PHE 59 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 2yusA5 LEU 60 H 0.14 0.47 -0.11 -0.55 8.37 8.33 2yusA5 LEU 60 HA -0.28 -0.03 0.33 -0.75 4.35 3.62 2yusA5 LEU 60 HB2 0.00 0.12 0.17 -0.04 1.64 1.90 2yusA5 LEU 60 HB3 -0.03 -0.10 0.03 -0.04 1.64 1.49 2yusA5 LEU 60 HG 0.21 0.26 0.16 -0.04 1.64 2.22 2yusA5 LEU 60 HD13 0.02 -0.05 -0.05 -0.04 0.93 0.81 2yusA5 LEU 60 HD23 0.11 -0.03 0.02 -0.04 0.89 0.95 2yusA5 ARG 61 H -0.13 0.40 -0.44 -0.55 8.46 7.73 2yusA5 ARG 61 HA -0.10 -0.09 0.35 -0.75 4.34 3.75 2yusA5 ARG 61 HB2 -0.21 0.20 0.10 -0.04 1.90 1.95 2yusA5 ARG 61 HB3 -0.07 -0.16 -0.05 -0.04 1.80 1.48 2yusA5 ARG 61 HG2 -0.01 -0.07 -0.07 -0.04 1.67 1.48 2yusA5 ARG 61 HG3 0.00 0.19 -0.16 -0.04 1.67 1.66 2yusA5 ARG 61 HD2 0.10 -0.08 -0.13 -0.04 3.22 3.07 2yusA5 ARG 61 HD3 0.13 -0.02 -0.08 -0.04 3.22 3.21 2yusA5 LEU 62 H -0.38 0.39 -0.10 -0.55 8.37 7.72 2yusA5 LEU 62 HA -0.24 -0.12 0.27 -0.75 4.35 3.51 2yusA5 LEU 62 HB2 -0.43 0.13 -0.02 -0.04 1.64 1.27 2yusA5 LEU 62 HB3 -0.25 -0.04 -0.02 -0.04 1.64 1.29 2yusA5 LEU 62 HG -0.55 0.19 0.09 -0.04 1.64 1.33 2yusA5 LEU 62 HD13 -0.18 -0.05 -0.06 -0.04 0.93 0.60 2yusA5 LEU 62 HD23 -0.54 -0.04 -0.10 -0.04 0.89 0.17 2yusA5 PRO 63 HA -0.11 0.01 0.51 -0.51 4.44 4.35 2yusA5 PRO 63 HB2 -0.08 0.14 -0.08 -0.04 2.28 2.23 2yusA5 PRO 63 HB3 -0.08 -0.05 0.10 -0.04 2.02 1.95 2yusA5 PRO 63 HG2 -0.10 0.09 0.13 -0.04 2.03 2.11 2yusA5 PRO 63 HG3 -0.09 -0.08 0.13 -0.04 2.03 1.94 2yusA5 PRO 63 HD2 -0.16 0.08 0.19 -0.04 3.68 3.76 2yusA5 PRO 63 HD3 -0.13 0.04 0.17 -0.04 3.65 3.69 2yusA5 ILE 64 H -0.10 0.10 0.22 -0.55 8.25 7.92 2yusA5 ILE 64 HA -0.10 0.13 0.47 -0.75 4.18 3.93 2yusA5 ILE 64 HB -0.09 0.09 0.12 -0.04 1.89 1.97 2yusA5 ILE 64 HG12 -0.03 -0.05 -0.01 -0.04 1.49 1.36 2yusA5 ILE 64 HG13 -0.03 -0.01 -0.08 -0.04 1.21 1.04 2yusA5 ILE 64 HG23 -0.05 -0.04 0.06 -0.04 0.93 0.86 2yusA5 ILE 64 HD13 -0.04 0.01 0.03 -0.04 0.88 0.85 2yusA5 GLU 65 H -0.05 -0.04 -0.10 -0.55 8.60 7.86 2yusA5 GLU 65 HA -0.02 0.16 0.66 -0.75 4.29 4.34 2yusA5 GLU 65 HB2 -0.01 -0.12 0.15 -0.04 2.09 2.07 2yusA5 GLU 65 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 2yusA5 GLU 65 HG2 -0.03 -0.08 0.00 -0.04 2.34 2.19 2yusA5 GLU 65 HG3 -0.02 0.27 -0.22 -0.04 2.34 2.32 2yusA5 ASP 66 H -0.00 0.04 0.09 -0.55 8.40 7.98 2yusA5 ASP 66 HA 0.00 0.14 0.37 -0.75 4.63 4.38 2yusA5 ASP 66 HB2 0.07 -0.11 -0.04 -0.04 2.71 2.60 2yusA5 ASP 66 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 2yusA5 PRO 67 HA -0.09 0.13 0.46 -0.51 4.44 4.43 2yusA5 PRO 67 HB2 -0.28 -0.01 0.00 -0.04 2.28 1.95 2yusA5 PRO 67 HB3 -0.12 0.12 0.14 -0.04 2.02 2.12 2yusA5 PRO 67 HG2 -0.14 -0.01 0.06 -0.04 2.03 1.91 2yusA5 PRO 67 HG3 -0.08 0.04 0.08 -0.04 2.03 2.04 2yusA5 PRO 67 HD2 0.04 0.03 0.22 -0.04 3.68 3.94 2yusA5 PRO 67 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 2yusA5 TYR 68 H 0.08 0.08 -0.28 -0.55 8.29 7.62 2yusA5 TYR 68 HA -0.01 0.17 0.60 -0.75 4.56 4.57 2yusA5 TYR 68 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.08 2yusA5 TYR 68 HB3 -0.01 0.01 0.17 -0.04 2.98 3.12 2yusA5 TYR 68 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 2yusA5 TYR 68 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2yusA5 LEU 69 H 0.00 0.46 -0.44 -0.55 8.37 7.84 2yusA5 LEU 69 HA 0.04 0.17 0.82 -0.75 4.35 4.63 2yusA5 LEU 69 HB2 0.00 -0.11 0.06 -0.04 1.64 1.55 2yusA5 LEU 69 HB3 0.01 0.10 -0.14 -0.04 1.64 1.57 2yusA5 LEU 69 HG -0.02 0.05 -0.12 -0.04 1.64 1.51 2yusA5 LEU 69 HD13 -0.01 -0.06 -0.59 -0.04 0.93 0.23 2yusA5 LEU 69 HD23 -0.03 0.08 -0.08 -0.04 0.89 0.82 2yusA5 GLU 70 H 0.01 0.13 0.08 -0.55 8.60 8.27 2yusA5 GLU 70 HA 0.01 0.11 0.52 -0.75 4.29 4.17 2yusA5 GLU 70 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 2yusA5 GLU 70 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2yusA5 GLU 70 HG2 0.00 -0.01 0.19 -0.04 2.34 2.48 2yusA5 GLU 70 HG3 0.00 0.01 0.10 -0.04 2.34 2.41 2yusA5 ASN 71 H 0.00 0.39 0.17 -0.55 8.53 8.55 2yusA5 ASN 71 HA -0.01 0.11 0.94 -0.75 4.76 5.04 2yusA5 ASN 71 HB2 -0.02 0.03 -0.14 -0.04 2.88 2.71 2yusA5 ASN 71 HB3 -0.02 0.08 0.13 -0.04 2.79 2.94 2yusA5 ASN 71 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 2yusA5 ASN 71 HD22 -0.02 -0.06 -0.03 -0.04 7.74 7.59 2yusA5 SER 72 H -0.00 0.17 0.06 -0.55 8.46 8.15 2yusA5 SER 72 HA 0.00 0.13 0.44 -0.75 4.49 4.30 2yusA5 SER 72 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 2yusA5 SER 72 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2yusA5 ASP 73 H -0.00 0.04 -0.02 -0.55 8.40 7.86 2yusA5 ASP 73 HA -0.00 -0.01 0.28 -0.75 4.63 4.15 2yusA5 ASP 73 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.74 2yusA5 ASP 73 HB3 -0.01 -0.04 -0.11 -0.04 2.70 2.50 2yusA5 SER 74 H 0.00 0.09 -0.26 -0.55 8.46 7.75 2yusA5 SER 74 HA 0.00 0.10 0.55 -0.75 4.49 4.39 2yusA5 SER 74 HB2 0.00 0.26 -0.28 -0.04 3.95 3.89 2yusA5 SER 74 HB3 0.00 -0.06 -0.13 -0.04 3.93 3.70 2yusA5 GLY 75 H 0.00 0.17 -0.09 -0.55 8.43 7.98 2yusA5 GLY 75 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 2yusA5 GLY 75 HA3 0.00 0.18 0.73 -0.51 4.01 4.41 2yusA5 PRO 76 HA 0.00 0.08 0.45 -0.51 4.44 4.46 2yusA5 PRO 76 HB2 0.01 0.04 0.15 -0.04 2.28 2.44 2yusA5 PRO 76 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 2yusA5 PRO 76 HG2 0.01 0.03 0.05 -0.04 2.03 2.07 2yusA5 PRO 76 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 2yusA5 PRO 76 HD2 0.00 0.06 -0.28 -0.04 3.68 3.42 2yusA5 PRO 76 HD3 0.00 0.15 0.04 -0.04 3.65 3.80 2yusA5 SER 77 H 0.00 0.34 0.27 -0.55 8.46 8.53 2yusA5 SER 77 HA 0.01 0.16 0.66 -0.75 4.49 4.56 2yusA5 SER 77 HB2 0.00 -0.01 0.19 -0.04 3.95 4.10 2yusA5 SER 77 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 2yusA5 SER 78 H 0.01 0.26 -0.69 -0.55 8.46 7.49 2yusA5 SER 78 HA 0.00 0.13 0.75 -0.75 4.49 4.62 2yusA5 SER 78 HB2 0.00 0.05 -0.02 -0.04 3.95 3.95 2yusA5 SER 78 HB3 0.00 0.05 -0.16 -0.04 3.93 3.79 2yusA5 GLY 79 H 0.00 0.16 -0.02 -0.55 8.43 8.03 2yusA5 GLY 79 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 2yusA5 GLY 79 HA3 0.01 0.05 0.18 -0.51 4.01 3.74