============================================================================= 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 -3.142 -6.838 0.683 -99.200 -91.000 TRP6 21 1.020 -3.818 -4.636 0.172 -99.200 -91.000 TYR 36 0.840 -7.358 8.958 -3.126 -99.200 -91.000 TRP 40 1.040 -3.942 6.566 6.109 -99.200 -91.000 TRP6 40 1.020 -2.589 4.936 5.071 -99.200 -91.000 HIS 46 0.900 -7.254 4.281 -5.702 -99.200 -91.000 HIS 58 0.900 -0.459 -5.418 0.724 -99.200 -91.000 PHE 59 1.000 3.540 2.565 2.843 -99.200 -91.000 TYR 68 0.840 11.474 -6.791 -13.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yusA3 GLY 1 HA2 0.04 -0.07 0.18 -0.51 4.01 3.65 2yusA3 GLY 1 HA3 0.02 -0.00 0.14 -0.51 4.01 3.66 2yusA3 SER 2 H 0.03 0.11 0.07 -0.55 8.46 8.11 2yusA3 SER 2 HA 0.02 0.24 0.90 -0.75 4.49 4.89 2yusA3 SER 2 HB2 0.03 0.07 -0.04 -0.04 3.95 3.97 2yusA3 SER 2 HB3 0.03 0.01 -0.00 -0.04 3.93 3.92 2yusA3 SER 3 H 0.01 0.10 0.14 -0.55 8.46 8.15 2yusA3 SER 3 HA -0.00 0.13 0.39 -0.75 4.49 4.26 2yusA3 SER 3 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2yusA3 SER 3 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2yusA3 GLY 4 H 0.00 -0.03 -0.03 -0.55 8.43 7.82 2yusA3 GLY 4 HA2 -0.01 0.02 0.27 -0.51 4.01 3.79 2yusA3 GLY 4 HA3 -0.02 0.18 0.43 -0.51 4.01 4.09 2yusA3 SER 5 H -0.01 -0.13 0.05 -0.55 8.46 7.83 2yusA3 SER 5 HA -0.02 0.28 0.89 -0.75 4.49 4.89 2yusA3 SER 5 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.89 2yusA3 SER 5 HB3 -0.01 0.04 -0.12 -0.04 3.93 3.80 2yusA3 SER 6 H -0.00 -0.12 0.11 -0.55 8.46 7.89 2yusA3 SER 6 HA -0.01 -0.01 0.34 -0.75 4.49 4.06 2yusA3 SER 6 HB2 0.00 0.03 -0.03 -0.04 3.95 3.91 2yusA3 SER 6 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.85 2yusA3 GLY 7 H -0.01 0.01 0.08 -0.55 8.43 7.97 2yusA3 GLY 7 HA2 -0.02 0.15 0.35 -0.51 4.01 3.97 2yusA3 GLY 7 HA3 -0.01 -0.09 0.40 -0.51 4.01 3.79 2yusA3 THR 8 H -0.01 0.08 0.07 -0.55 8.28 7.87 2yusA3 THR 8 HA -0.01 0.27 0.84 -0.75 4.39 4.74 2yusA3 THR 8 HB -0.02 0.04 -0.08 -0.04 4.32 4.21 2yusA3 THR 8 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 2yusA3 LEU 9 H 0.01 0.18 0.07 -0.55 8.37 8.09 2yusA3 LEU 9 HA -0.00 0.07 0.40 -0.75 4.35 4.07 2yusA3 LEU 9 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 2yusA3 LEU 9 HB3 -0.02 0.08 -0.13 -0.04 1.64 1.53 2yusA3 LEU 9 HG 0.02 -0.07 -0.09 -0.04 1.64 1.47 2yusA3 LEU 9 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 2yusA3 LEU 9 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2yusA3 ALA 10 H -0.02 0.15 -0.03 -0.55 8.40 7.95 2yusA3 ALA 10 HA -0.05 0.08 0.61 -0.75 4.34 4.22 2yusA3 ALA 10 HB3 -0.05 0.03 -0.23 -0.04 1.41 1.12 2yusA3 LYS 11 H -0.10 0.10 0.09 -0.55 8.42 7.96 2yusA3 LYS 11 HA -0.03 0.16 0.61 -0.75 4.32 4.30 2yusA3 LYS 11 HB2 -0.14 -0.06 0.18 -0.04 1.87 1.80 2yusA3 LYS 11 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.69 2yusA3 LYS 11 HG2 -0.03 0.03 -0.00 -0.04 1.46 1.42 2yusA3 LYS 11 HG3 -0.04 -0.00 -0.10 -0.04 1.46 1.27 2yusA3 LYS 11 HD2 -0.12 -0.03 0.04 -0.04 1.69 1.53 2yusA3 LYS 11 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 2yusA3 LYS 11 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2yusA3 LYS 11 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2yusA3 SER 12 H -0.10 0.07 0.08 -0.55 8.46 7.96 2yusA3 SER 12 HA 0.00 0.18 0.91 -0.75 4.49 4.83 2yusA3 SER 12 HB2 -0.08 -0.00 0.05 -0.04 3.95 3.88 2yusA3 SER 12 HB3 -0.02 -0.06 -0.08 -0.04 3.93 3.74 2yusA3 LYS 13 H 0.03 0.12 0.05 -0.55 8.42 8.06 2yusA3 LYS 13 HA -0.02 0.11 0.33 -0.75 4.32 3.99 2yusA3 LYS 13 HB2 0.06 -0.01 0.04 -0.04 1.87 1.92 2yusA3 LYS 13 HB3 0.08 -0.10 0.06 -0.04 1.79 1.78 2yusA3 LYS 13 HG2 0.10 -0.03 -0.08 -0.04 1.46 1.41 2yusA3 LYS 13 HG3 0.04 0.14 -0.30 -0.04 1.46 1.29 2yusA3 LYS 13 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 2yusA3 LYS 13 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 2yusA3 LYS 13 HE2 -0.09 -0.04 -0.03 -0.04 2.99 2.79 2yusA3 LYS 13 HE3 0.14 -0.04 -0.04 -0.04 2.99 3.01 2yusA3 GLY 14 H 0.03 -0.11 -0.20 -0.55 8.43 7.60 2yusA3 GLY 14 HA2 0.01 -0.09 0.26 -0.51 4.01 3.68 2yusA3 GLY 14 HA3 0.01 0.38 0.81 -0.51 4.01 4.70 2yusA3 ALA 15 H 0.02 0.14 0.08 -0.55 8.40 8.09 2yusA3 ALA 15 HA 0.02 0.02 0.26 -0.75 4.34 3.89 2yusA3 ALA 15 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 2yusA3 SER 16 H 0.03 -0.06 -0.35 -0.55 8.46 7.53 2yusA3 SER 16 HA 0.06 0.16 0.36 -0.75 4.49 4.31 2yusA3 SER 16 HB2 0.06 -0.06 0.02 -0.04 3.95 3.93 2yusA3 SER 16 HB3 0.04 -0.05 0.16 -0.04 3.93 4.05 2yusA3 ALA 17 H 0.04 0.32 0.18 -0.55 8.40 8.40 2yusA3 ALA 17 HA 0.02 0.00 0.58 -0.75 4.34 4.19 2yusA3 ALA 17 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 2yusA3 GLY 18 H 0.01 0.18 0.16 -0.55 8.43 8.23 2yusA3 GLY 18 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 2yusA3 GLY 18 HA3 0.02 0.25 0.95 -0.51 4.01 4.72 2yusA3 ARG 19 H 0.01 0.19 0.09 -0.55 8.46 8.20 2yusA3 ARG 19 HA -0.03 0.16 0.62 -0.75 4.34 4.33 2yusA3 ARG 19 HB2 -0.03 0.02 0.21 -0.04 1.90 2.06 2yusA3 ARG 19 HB3 -0.01 -0.00 0.11 -0.04 1.80 1.85 2yusA3 ARG 19 HG2 0.00 -0.03 0.09 -0.04 1.67 1.70 2yusA3 ARG 19 HG3 0.00 0.03 0.00 -0.04 1.67 1.66 2yusA3 ARG 19 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 2yusA3 ARG 19 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 2yusA3 GLU 20 H 0.01 0.25 -0.90 -0.55 8.60 7.42 2yusA3 GLU 20 HA 0.02 0.21 0.84 -0.75 4.29 4.60 2yusA3 GLU 20 HB2 0.17 -0.03 0.04 -0.04 2.09 2.22 2yusA3 GLU 20 HB3 0.08 0.03 -0.15 -0.04 1.99 1.91 2yusA3 GLU 20 HG2 0.05 -0.06 -0.33 -0.04 2.34 1.97 2yusA3 GLU 20 HG3 0.09 0.03 -0.43 -0.04 2.34 2.00 2yusA3 TRP 21 H 0.32 0.15 0.06 -0.55 7.97 7.95 2yusA3 TRP 21 HA -0.09 -0.03 0.34 -0.75 4.62 4.09 2yusA3 TRP 21 HB2 -0.09 0.04 0.11 -0.04 3.23 3.24 2yusA3 TRP 21 HB3 -0.04 -0.02 -0.04 -0.04 3.23 3.09 2yusA3 TRP 21 HD1 -0.31 -0.00 0.07 -0.04 7.22 6.93 2yusA3 TRP 21 HE1 -0.23 0.01 -0.02 -0.04 10.20 9.92 2yusA3 TRP 21 HE3 0.03 -0.12 -0.29 -0.04 7.59 7.17 2yusA3 TRP 21 HZ2 0.03 -0.05 -0.25 -0.04 7.44 7.13 2yusA3 TRP 21 HZ3 0.13 0.06 -0.18 -0.04 7.13 7.10 2yusA3 TRP 21 HH2 0.13 -0.00 -0.09 -0.04 7.19 7.19 2yusA3 THR 22 H 0.02 0.05 0.22 -0.55 8.28 8.03 2yusA3 THR 22 HA 0.08 0.19 0.58 -0.75 4.39 4.49 2yusA3 THR 22 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 2yusA3 THR 22 HG23 -0.01 0.06 0.06 -0.04 1.22 1.29 2yusA3 GLU 23 H 0.06 0.22 0.15 -0.55 8.60 8.48 2yusA3 GLU 23 HA 0.08 0.04 0.35 -0.75 4.29 4.01 2yusA3 GLU 23 HB2 0.04 0.03 0.17 -0.04 2.09 2.30 2yusA3 GLU 23 HB3 0.04 0.01 0.07 -0.04 1.99 2.06 2yusA3 GLU 23 HG2 0.04 0.05 -0.01 -0.04 2.34 2.37 2yusA3 GLU 23 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 2yusA3 GLN 24 H 0.06 0.03 -0.33 -0.55 8.47 7.68 2yusA3 GLN 24 HA 0.06 0.10 0.39 -0.75 4.36 4.16 2yusA3 GLN 24 HB2 0.03 0.02 0.08 -0.04 2.15 2.24 2yusA3 GLN 24 HB3 0.03 -0.12 0.10 -0.04 2.02 2.00 2yusA3 GLN 24 HG2 0.03 0.05 -0.13 -0.04 2.40 2.30 2yusA3 GLN 24 HG3 0.03 0.01 -0.01 -0.04 2.39 2.39 2yusA3 GLN 24 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2yusA3 GLN 24 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2yusA3 GLU 25 H 0.08 0.01 -0.07 -0.55 8.60 8.07 2yusA3 GLU 25 HA 0.16 0.06 0.31 -0.75 4.29 4.07 2yusA3 GLU 25 HB2 0.31 -0.02 0.11 -0.04 2.09 2.45 2yusA3 GLU 25 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 2yusA3 GLU 25 HG2 -0.04 -0.08 0.13 -0.04 2.34 2.32 2yusA3 GLU 25 HG3 -0.31 0.02 0.05 -0.04 2.34 2.06 2yusA3 THR 26 H 0.38 0.43 -0.26 -0.55 8.28 8.28 2yusA3 THR 26 HA 0.33 -0.02 0.27 -0.75 4.39 4.22 2yusA3 THR 26 HB 0.15 0.12 0.09 -0.04 4.32 4.64 2yusA3 THR 26 HG23 0.05 0.02 -0.12 -0.04 1.22 1.12 2yusA3 LEU 27 H 0.13 0.42 -0.12 -0.55 8.37 8.25 2yusA3 LEU 27 HA 0.06 0.01 0.45 -0.75 4.35 4.12 2yusA3 LEU 27 HB2 0.08 0.09 0.21 -0.04 1.64 1.97 2yusA3 LEU 27 HB3 0.05 -0.08 0.07 -0.04 1.64 1.64 2yusA3 LEU 27 HG 0.06 0.24 0.21 -0.04 1.64 2.12 2yusA3 LEU 27 HD13 0.04 -0.05 -0.01 -0.04 0.93 0.86 2yusA3 LEU 27 HD23 0.02 -0.01 0.05 -0.04 0.89 0.91 2yusA3 LEU 28 H 0.16 0.64 -0.01 -0.55 8.37 8.60 2yusA3 LEU 28 HA 0.22 -0.04 0.33 -0.75 4.35 4.11 2yusA3 LEU 28 HB2 0.22 0.09 0.17 -0.04 1.64 2.07 2yusA3 LEU 28 HB3 0.27 -0.04 -0.11 -0.04 1.64 1.72 2yusA3 LEU 28 HG 0.08 -0.03 -0.02 -0.04 1.64 1.63 2yusA3 LEU 28 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2yusA3 LEU 28 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 2yusA3 LEU 29 H 0.31 0.74 -0.16 -0.55 8.37 8.71 2yusA3 LEU 29 HA 0.23 -0.06 0.28 -0.75 4.35 4.04 2yusA3 LEU 29 HB2 0.37 -0.11 0.01 -0.04 1.64 1.87 2yusA3 LEU 29 HB3 0.14 0.33 0.15 -0.04 1.64 2.21 2yusA3 LEU 29 HG -0.01 0.01 -0.38 -0.04 1.64 1.22 2yusA3 LEU 29 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 2yusA3 LEU 29 HD23 -0.15 -0.00 -0.08 -0.04 0.89 0.61 2yusA3 LEU 30 H 0.04 0.47 -0.13 -0.55 8.37 8.20 2yusA3 LEU 30 HA -0.12 0.02 0.40 -0.75 4.35 3.90 2yusA3 LEU 30 HB2 -0.01 0.13 0.23 -0.04 1.64 1.95 2yusA3 LEU 30 HB3 -0.06 -0.04 0.00 -0.04 1.64 1.50 2yusA3 LEU 30 HG -0.01 0.08 0.11 -0.04 1.64 1.78 2yusA3 LEU 30 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 2yusA3 LEU 30 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 2yusA3 GLU 31 H -0.02 0.57 0.03 -0.55 8.60 8.64 2yusA3 GLU 31 HA -0.13 -0.01 0.33 -0.75 4.29 3.72 2yusA3 GLU 31 HB2 0.13 0.15 0.10 -0.04 2.09 2.42 2yusA3 GLU 31 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 2yusA3 GLU 31 HG2 0.05 0.28 0.03 -0.04 2.34 2.66 2yusA3 GLU 31 HG3 0.11 -0.05 -0.04 -0.04 2.34 2.31 2yusA3 ALA 32 H -0.31 0.59 -0.49 -0.55 8.40 7.65 2yusA3 ALA 32 HA -0.97 -0.04 0.61 -0.75 4.34 3.19 2yusA3 ALA 32 HB3 -0.32 0.02 0.04 -0.04 1.41 1.11 2yusA3 LEU 33 H -0.26 0.62 0.09 -0.55 8.37 8.27 2yusA3 LEU 33 HA -0.48 0.02 0.32 -0.75 4.35 3.46 2yusA3 LEU 33 HB2 -0.27 0.05 0.21 -0.04 1.64 1.58 2yusA3 LEU 33 HB3 -0.47 -0.05 0.03 -0.04 1.64 1.11 2yusA3 LEU 33 HG -0.21 0.04 -0.04 -0.04 1.64 1.39 2yusA3 LEU 33 HD13 -0.56 -0.03 -0.08 -0.04 0.93 0.22 2yusA3 LEU 33 HD23 -0.68 -0.02 -0.01 -0.04 0.89 0.15 2yusA3 GLU 34 H -0.30 0.37 -0.54 -0.55 8.60 7.58 2yusA3 GLU 34 HA -0.20 0.16 0.71 -0.75 4.29 4.20 2yusA3 GLU 34 HB2 -0.13 -0.02 0.02 -0.04 2.09 1.92 2yusA3 GLU 34 HB3 -0.15 -0.01 -0.07 -0.04 1.99 1.71 2yusA3 GLU 34 HG2 -0.21 0.01 0.05 -0.04 2.34 2.15 2yusA3 GLU 34 HG3 -0.24 0.04 -0.10 -0.04 2.34 2.00 2yusA3 MET 35 H -0.43 0.17 -0.16 -0.55 8.47 7.51 2yusA3 MET 35 HA -0.21 0.17 0.86 -0.75 4.52 4.59 2yusA3 MET 35 HB2 -1.02 0.02 0.26 -0.04 2.15 1.36 2yusA3 MET 35 HB3 -0.48 -0.06 0.04 -0.04 2.03 1.48 2yusA3 MET 35 HG2 -0.19 0.01 -0.03 -0.04 2.63 2.38 2yusA3 MET 35 HG3 -0.31 0.18 0.06 -0.04 2.56 2.45 2yusA3 MET 35 HE3 -0.22 -0.00 -0.02 -0.04 2.10 1.81 2yusA3 TYR 36 H -0.69 0.41 0.22 -0.55 8.29 7.67 2yusA3 TYR 36 HA -0.19 0.07 0.76 -0.75 4.56 4.45 2yusA3 TYR 36 HB2 -0.23 0.00 0.14 -0.04 3.06 2.93 2yusA3 TYR 36 HB3 -0.15 0.04 0.24 -0.04 2.98 3.07 2yusA3 TYR 36 HD2 -0.10 0.02 -0.20 -0.04 7.15 6.83 2yusA3 TYR 36 HE2 0.08 0.02 -0.06 -0.04 6.85 6.84 2yusA3 LYS 37 H -0.27 0.18 -0.88 -0.55 8.42 6.90 2yusA3 LYS 37 HA -0.60 0.06 0.29 -0.75 4.32 3.32 2yusA3 LYS 37 HB2 -0.26 0.34 0.02 -0.04 1.87 1.93 2yusA3 LYS 37 HB3 -0.21 -0.20 0.04 -0.04 1.79 1.38 2yusA3 LYS 37 HG2 -0.21 -0.08 -0.23 -0.04 1.46 0.90 2yusA3 LYS 37 HG3 -0.30 0.03 0.01 -0.04 1.46 1.16 2yusA3 LYS 37 HD2 -0.13 0.07 0.02 -0.04 1.69 1.62 2yusA3 LYS 37 HD3 -0.11 -0.01 0.01 -0.04 1.68 1.53 2yusA3 LYS 37 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2yusA3 LYS 37 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 2yusA3 ASP 38 H -0.24 0.11 -0.13 -0.55 8.40 7.60 2yusA3 ASP 38 HA -0.20 0.11 0.48 -0.75 4.63 4.27 2yusA3 ASP 38 HB2 -0.05 -0.03 0.01 -0.04 2.71 2.59 2yusA3 ASP 38 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 2yusA3 ASP 39 H -0.17 0.06 -0.28 -0.55 8.40 7.45 2yusA3 ASP 39 HA -0.00 -0.00 0.47 -0.75 4.63 4.34 2yusA3 ASP 39 HB2 -0.04 0.02 0.23 -0.04 2.71 2.88 2yusA3 ASP 39 HB3 -0.05 -0.06 0.11 -0.04 2.70 2.65 2yusA3 TRP 40 H 0.19 0.51 0.40 -0.55 7.97 8.52 2yusA3 TRP 40 HA 0.06 0.18 0.48 -0.75 4.62 4.58 2yusA3 TRP 40 HB2 0.03 -0.06 0.13 -0.04 3.23 3.29 2yusA3 TRP 40 HB3 0.05 -0.13 0.06 -0.04 3.23 3.17 2yusA3 TRP 40 HD1 0.02 -0.03 0.24 -0.04 7.22 7.42 2yusA3 TRP 40 HE1 0.02 -0.08 0.11 -0.04 10.20 10.21 2yusA3 TRP 40 HE3 0.06 -0.17 -0.02 -0.04 7.59 7.42 2yusA3 TRP 40 HZ2 0.04 -0.03 -0.00 -0.04 7.44 7.40 2yusA3 TRP 40 HZ3 0.03 -0.05 -0.24 -0.04 7.13 6.82 2yusA3 TRP 40 HH2 0.01 0.02 -0.02 -0.04 7.19 7.16 2yusA3 ASN 41 H 0.19 0.15 -0.03 -0.55 8.53 8.29 2yusA3 ASN 41 HA 0.11 0.01 0.34 -0.75 4.76 4.46 2yusA3 ASN 41 HB2 0.07 0.00 0.12 -0.04 2.88 3.03 2yusA3 ASN 41 HB3 0.01 0.05 -0.05 -0.04 2.79 2.76 2yusA3 ASN 41 HD21 0.02 0.03 -0.07 -0.04 7.03 6.96 2yusA3 ASN 41 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2yusA3 LYS 42 H -0.01 0.15 -0.68 -0.55 8.42 7.32 2yusA3 LYS 42 HA -0.06 0.13 0.68 -0.75 4.32 4.31 2yusA3 LYS 42 HB2 -0.36 0.10 0.08 -0.04 1.87 1.65 2yusA3 LYS 42 HB3 -0.69 0.02 -0.05 -0.04 1.79 1.03 2yusA3 LYS 42 HG2 -0.17 0.01 -0.02 -0.04 1.46 1.24 2yusA3 LYS 42 HG3 -0.20 -0.03 -0.06 -0.04 1.46 1.13 2yusA3 LYS 42 HD2 -0.72 0.02 -0.03 -0.04 1.69 0.91 2yusA3 LYS 42 HD3 -0.24 0.00 -0.02 -0.04 1.68 1.38 2yusA3 LYS 42 HE2 -0.20 -0.02 -0.02 -0.04 2.99 2.71 2yusA3 LYS 42 HE3 -0.51 0.02 -0.00 -0.04 2.99 2.45 2yusA3 VAL 43 H 0.08 0.30 0.05 -0.55 8.24 8.12 2yusA3 VAL 43 HA 0.30 0.01 0.33 -0.75 4.13 4.02 2yusA3 VAL 43 HB 0.30 -0.02 0.20 -0.04 2.12 2.56 2yusA3 VAL 43 HG13 0.26 -0.01 -0.23 -0.04 0.97 0.95 2yusA3 VAL 43 HG23 -0.16 0.10 -0.07 -0.04 0.95 0.78 2yusA3 SER 44 H 0.21 0.42 -0.23 -0.55 8.46 8.32 2yusA3 SER 44 HA 0.18 0.04 0.19 -0.75 4.49 4.14 2yusA3 SER 44 HB2 0.09 0.04 0.19 -0.04 3.95 4.23 2yusA3 SER 44 HB3 0.15 -0.16 0.05 -0.04 3.93 3.93 2yusA3 GLU 45 H 0.10 0.28 -0.38 -0.55 8.60 8.05 2yusA3 GLU 45 HA 0.05 0.01 0.46 -0.75 4.29 4.05 2yusA3 GLU 45 HB2 0.03 0.11 0.16 -0.04 2.09 2.35 2yusA3 GLU 45 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 2yusA3 GLU 45 HG2 0.02 -0.06 0.03 -0.04 2.34 2.30 2yusA3 GLU 45 HG3 0.03 0.14 0.17 -0.04 2.34 2.63 2yusA3 HIS 46 H 0.22 0.53 -0.05 -0.55 8.41 8.56 2yusA3 HIS 46 HA 0.11 -0.03 0.29 -0.75 4.63 4.25 2yusA3 HIS 46 HB2 0.37 -0.08 0.02 -0.04 3.26 3.53 2yusA3 HIS 46 HB3 0.18 0.12 0.09 -0.04 3.20 3.54 2yusA3 HIS 46 HD2 0.07 -0.01 -0.28 -0.04 6.97 6.70 2yusA3 HIS 46 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 2yusA3 VAL 47 H 0.21 0.42 -0.39 -0.55 8.24 7.93 2yusA3 VAL 47 HA 0.11 -0.01 0.40 -0.75 4.13 3.88 2yusA3 VAL 47 HB 0.08 0.07 0.12 -0.04 2.12 2.35 2yusA3 VAL 47 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.66 2yusA3 VAL 47 HG23 0.30 0.02 -0.13 -0.04 0.95 1.11 2yusA3 GLY 48 H 0.03 0.39 0.00 -0.55 8.43 8.30 2yusA3 GLY 48 HA2 -0.01 0.11 0.37 -0.51 4.01 3.97 2yusA3 GLY 48 HA3 -0.03 0.16 0.87 -0.51 4.01 4.50 2yusA3 SER 49 H -0.09 0.15 -0.18 -0.55 8.46 7.80 2yusA3 SER 49 HA -0.07 0.24 0.87 -0.75 4.49 4.79 2yusA3 SER 49 HB2 -0.08 0.03 -0.03 -0.04 3.95 3.83 2yusA3 SER 49 HB3 -0.16 -0.04 0.09 -0.04 3.93 3.79 2yusA3 ARG 50 H -0.05 0.31 -0.26 -0.55 8.46 7.91 2yusA3 ARG 50 HA -0.11 0.10 0.74 -0.75 4.34 4.31 2yusA3 ARG 50 HB2 -0.05 -0.00 -0.02 -0.04 1.90 1.79 2yusA3 ARG 50 HB3 0.02 -0.00 -0.05 -0.04 1.80 1.73 2yusA3 ARG 50 HG2 -0.47 0.10 -0.67 -0.04 1.67 0.58 2yusA3 ARG 50 HG3 -0.99 -0.03 -0.15 -0.04 1.67 0.45 2yusA3 ARG 50 HD2 -0.54 -0.04 -0.05 -0.04 3.22 2.55 2yusA3 ARG 50 HD3 -0.38 0.05 0.11 -0.04 3.22 2.96 2yusA3 THR 51 H 0.02 0.11 0.10 -0.55 8.28 7.97 2yusA3 THR 51 HA 0.06 0.22 0.66 -0.75 4.39 4.58 2yusA3 THR 51 HB 0.02 0.11 0.04 -0.04 4.32 4.45 2yusA3 THR 51 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 2yusA3 GLN 52 H 0.09 0.20 0.11 -0.55 8.47 8.32 2yusA3 GLN 52 HA 0.24 0.10 0.29 -0.75 4.36 4.23 2yusA3 GLN 52 HB2 0.05 -0.06 0.14 -0.04 2.15 2.24 2yusA3 GLN 52 HB3 0.03 0.09 -0.03 -0.04 2.02 2.06 2yusA3 GLN 52 HG2 0.31 0.02 -0.31 -0.04 2.40 2.38 2yusA3 GLN 52 HG3 0.15 0.02 -0.02 -0.04 2.39 2.49 2yusA3 GLN 52 HE21 0.07 0.01 0.03 -0.04 6.97 7.04 2yusA3 GLN 52 HE22 0.07 0.03 0.02 -0.04 7.69 7.77 2yusA3 ASP 53 H 0.00 0.08 -0.11 -0.55 8.40 7.82 2yusA3 ASP 53 HA -0.12 0.09 0.30 -0.75 4.63 4.15 2yusA3 ASP 53 HB2 0.01 -0.11 0.06 -0.04 2.71 2.63 2yusA3 ASP 53 HB3 -0.03 0.09 0.02 -0.04 2.70 2.75 2yusA3 GLU 54 H 0.07 0.01 -0.20 -0.55 8.60 7.93 2yusA3 GLU 54 HA 0.16 0.03 0.34 -0.75 4.29 4.06 2yusA3 GLU 54 HB2 0.16 0.07 0.15 -0.04 2.09 2.42 2yusA3 GLU 54 HB3 0.33 0.03 0.01 -0.04 1.99 2.32 2yusA3 GLU 54 HG2 0.07 -0.05 0.08 -0.04 2.34 2.39 2yusA3 GLU 54 HG3 0.04 -0.01 0.08 -0.04 2.34 2.41 2yusA3 CYS 55 H 0.29 0.45 -0.16 -0.55 8.50 8.53 2yusA3 CYS 55 HA 0.55 -0.07 0.29 -0.75 4.58 4.60 2yusA3 CYS 55 HB2 0.38 0.18 0.09 -0.04 2.97 3.58 2yusA3 CYS 55 HB3 0.54 0.03 -0.10 -0.04 2.97 3.40 2yusA3 ILE 56 H -0.01 0.54 -0.12 -0.55 8.25 8.12 2yusA3 ILE 56 HA -0.05 0.01 0.35 -0.75 4.18 3.74 2yusA3 ILE 56 HB -0.32 0.11 0.13 -0.04 1.89 1.77 2yusA3 ILE 56 HG12 -3.19 0.03 0.02 -0.04 1.49 -1.70 2yusA3 ILE 56 HG13 -1.12 0.03 0.02 -0.04 1.21 0.10 2yusA3 ILE 56 HG23 -0.35 -0.01 -0.04 -0.04 0.93 0.49 2yusA3 ILE 56 HD13 -0.76 -0.06 -0.12 -0.04 0.88 -0.10 2yusA3 LEU 57 H 0.04 0.53 -0.15 -0.55 8.37 8.25 2yusA3 LEU 57 HA -0.00 0.04 0.43 -0.75 4.35 4.06 2yusA3 LEU 57 HB2 0.12 0.00 0.20 -0.04 1.64 1.92 2yusA3 LEU 57 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.62 2yusA3 LEU 57 HG 0.01 0.22 -0.11 -0.04 1.64 1.72 2yusA3 LEU 57 HD13 0.05 -0.05 -0.09 -0.04 0.93 0.79 2yusA3 LEU 57 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 2yusA3 HIS 58 H 0.17 0.58 0.07 -0.55 8.41 8.69 2yusA3 HIS 58 HA -0.25 -0.02 0.29 -0.75 4.63 3.90 2yusA3 HIS 58 HB2 -0.41 -0.06 0.03 -0.04 3.26 2.79 2yusA3 HIS 58 HB3 -0.73 0.09 0.04 -0.04 3.20 2.56 2yusA3 HIS 58 HD2 -0.50 0.03 0.03 -0.04 6.97 6.49 2yusA3 HIS 58 HE1 -0.32 -0.05 -0.05 -0.04 7.75 7.28 2yusA3 PHE 59 H 0.12 0.61 -0.32 -0.55 8.34 8.20 2yusA3 PHE 59 HA -0.22 -0.07 0.38 -0.75 4.62 3.96 2yusA3 PHE 59 HB2 0.07 -0.07 0.05 -0.04 3.15 3.17 2yusA3 PHE 59 HB3 0.10 0.23 0.09 -0.04 3.06 3.43 2yusA3 PHE 59 HD2 0.07 -0.01 0.04 -0.04 7.28 7.34 2yusA3 PHE 59 HE2 0.04 -0.04 -0.01 -0.04 7.38 7.32 2yusA3 PHE 59 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 2yusA3 LEU 60 H -0.07 0.52 -0.36 -0.55 8.37 7.91 2yusA3 LEU 60 HA -0.43 0.08 0.65 -0.75 4.35 3.89 2yusA3 LEU 60 HB2 -0.10 0.04 0.21 -0.04 1.64 1.75 2yusA3 LEU 60 HB3 -0.15 -0.09 0.21 -0.04 1.64 1.56 2yusA3 LEU 60 HG -0.06 0.13 0.08 -0.04 1.64 1.75 2yusA3 LEU 60 HD13 -0.04 -0.06 -0.01 -0.04 0.93 0.78 2yusA3 LEU 60 HD23 -0.15 -0.03 -0.00 -0.04 0.89 0.67 2yusA3 ARG 61 H -0.27 0.20 -0.66 -0.55 8.46 7.18 2yusA3 ARG 61 HA -0.12 0.12 0.90 -0.75 4.34 4.49 2yusA3 ARG 61 HB2 -0.27 0.16 0.16 -0.04 1.90 1.91 2yusA3 ARG 61 HB3 -0.10 -0.11 -0.02 -0.04 1.80 1.53 2yusA3 ARG 61 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.47 2yusA3 ARG 61 HG3 -0.07 0.22 -0.46 -0.04 1.67 1.32 2yusA3 ARG 61 HD2 0.07 -0.09 -0.24 -0.04 3.22 2.92 2yusA3 ARG 61 HD3 0.12 -0.05 -0.03 -0.04 3.22 3.22 2yusA3 LEU 62 H -0.30 0.15 0.14 -0.55 8.37 7.81 2yusA3 LEU 62 HA -0.16 -0.03 0.35 -0.75 4.35 3.76 2yusA3 LEU 62 HB2 -0.15 0.07 0.10 -0.04 1.64 1.61 2yusA3 LEU 62 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.50 2yusA3 LEU 62 HG -0.38 0.07 0.13 -0.04 1.64 1.42 2yusA3 LEU 62 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 2yusA3 LEU 62 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 2yusA3 PRO 63 HA -0.06 0.13 0.41 -0.51 4.44 4.41 2yusA3 PRO 63 HB2 -0.03 -0.14 0.15 -0.04 2.28 2.21 2yusA3 PRO 63 HB3 -0.04 0.05 0.14 -0.04 2.02 2.13 2yusA3 PRO 63 HG2 -0.04 0.05 -0.04 -0.04 2.03 1.96 2yusA3 PRO 63 HG3 -0.04 0.12 0.08 -0.04 2.03 2.16 2yusA3 PRO 63 HD2 -0.08 0.00 0.14 -0.04 3.68 3.70 2yusA3 PRO 63 HD3 -0.07 0.14 0.16 -0.04 3.65 3.84 2yusA3 ILE 64 H -0.03 0.13 0.04 -0.55 8.25 7.84 2yusA3 ILE 64 HA -0.03 0.21 0.81 -0.75 4.18 4.42 2yusA3 ILE 64 HB -0.02 -0.03 0.15 -0.04 1.89 1.94 2yusA3 ILE 64 HG12 -0.05 -0.05 -0.33 -0.04 1.49 1.02 2yusA3 ILE 64 HG13 -0.04 -0.04 -0.05 -0.04 1.21 1.04 2yusA3 ILE 64 HG23 -0.02 -0.01 0.07 -0.04 0.93 0.92 2yusA3 ILE 64 HD13 -0.06 0.05 -0.08 -0.04 0.88 0.75 2yusA3 GLU 65 H -0.02 0.31 -0.16 -0.55 8.60 8.19 2yusA3 GLU 65 HA 0.00 0.03 0.48 -0.75 4.29 4.04 2yusA3 GLU 65 HB2 -0.00 0.03 -0.35 -0.04 2.09 1.72 2yusA3 GLU 65 HB3 0.00 0.11 -0.06 -0.04 1.99 2.00 2yusA3 GLU 65 HG2 0.02 -0.23 0.19 -0.04 2.34 2.28 2yusA3 GLU 65 HG3 0.01 0.05 0.13 -0.04 2.34 2.49 2yusA3 ASP 66 H 0.03 0.05 0.15 -0.55 8.40 8.07 2yusA3 ASP 66 HA 0.01 0.14 0.42 -0.75 4.63 4.45 2yusA3 ASP 66 HB2 0.10 -0.02 0.13 -0.04 2.71 2.88 2yusA3 ASP 66 HB3 0.19 -0.14 0.07 -0.04 2.70 2.79 2yusA3 PRO 67 HA -0.07 0.30 0.48 -0.51 4.44 4.64 2yusA3 PRO 67 HB2 -0.22 0.08 0.05 -0.04 2.28 2.14 2yusA3 PRO 67 HB3 -0.13 -0.05 0.18 -0.04 2.02 1.98 2yusA3 PRO 67 HG2 -0.72 0.02 0.18 -0.04 2.03 1.47 2yusA3 PRO 67 HG3 -0.25 -0.15 0.21 -0.04 2.03 1.80 2yusA3 PRO 67 HD2 -0.11 0.08 0.29 -0.04 3.68 3.90 2yusA3 PRO 67 HD3 -0.09 0.19 0.29 -0.04 3.65 4.00 2yusA3 TYR 68 H -0.33 0.04 -0.04 -0.55 8.29 7.40 2yusA3 TYR 68 HA 0.01 0.01 0.29 -0.75 4.56 4.11 2yusA3 TYR 68 HB2 0.00 -0.04 0.03 -0.04 3.06 3.01 2yusA3 TYR 68 HB3 0.00 0.02 -0.00 -0.04 2.98 2.97 2yusA3 TYR 68 HD2 0.00 0.01 0.04 -0.04 7.15 7.16 2yusA3 TYR 68 HE2 0.00 0.01 0.03 -0.04 6.85 6.86 2yusA3 LEU 69 H 0.13 -0.01 -0.45 -0.55 8.37 7.49 2yusA3 LEU 69 HA 0.06 -0.07 0.35 -0.75 4.35 3.95 2yusA3 LEU 69 HB2 0.05 -0.12 0.03 -0.04 1.64 1.57 2yusA3 LEU 69 HB3 0.03 0.21 0.04 -0.04 1.64 1.88 2yusA3 LEU 69 HG 0.02 0.07 -0.26 -0.04 1.64 1.43 2yusA3 LEU 69 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 2yusA3 LEU 69 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2yusA3 GLU 70 H 0.04 0.08 0.35 -0.55 8.60 8.53 2yusA3 GLU 70 HA 0.02 0.25 0.92 -0.75 4.29 4.72 2yusA3 GLU 70 HB2 0.02 -0.12 0.09 -0.04 2.09 2.04 2yusA3 GLU 70 HB3 0.03 0.16 -0.04 -0.04 1.99 2.10 2yusA3 GLU 70 HG2 0.04 0.15 0.14 -0.04 2.34 2.63 2yusA3 GLU 70 HG3 0.03 -0.06 -0.15 -0.04 2.34 2.12 2yusA3 ASN 71 H 0.01 0.26 0.11 -0.55 8.53 8.36 2yusA3 ASN 71 HA 0.01 0.03 0.54 -0.75 4.76 4.59 2yusA3 ASN 71 HB2 0.01 0.15 -0.14 -0.04 2.88 2.86 2yusA3 ASN 71 HB3 0.01 0.01 -0.05 -0.04 2.79 2.71 2yusA3 ASN 71 HD21 0.01 0.03 -0.03 -0.04 7.03 6.99 2yusA3 ASN 71 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 2yusA3 SER 72 H 0.01 0.22 0.10 -0.55 8.46 8.24 2yusA3 SER 72 HA 0.01 0.15 0.76 -0.75 4.49 4.66 2yusA3 SER 72 HB2 0.01 0.05 -0.05 -0.04 3.95 3.92 2yusA3 SER 72 HB3 0.01 0.07 -0.15 -0.04 3.93 3.82 2yusA3 ASP 73 H 0.01 0.21 0.10 -0.55 8.40 8.18 2yusA3 ASP 73 HA 0.01 0.10 0.93 -0.75 4.63 4.92 2yusA3 ASP 73 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 2yusA3 ASP 73 HB3 0.01 0.13 0.02 -0.04 2.70 2.81 2yusA3 SER 74 H 0.01 0.09 0.14 -0.55 8.46 8.15 2yusA3 SER 74 HA 0.01 0.04 0.35 -0.75 4.49 4.14 2yusA3 SER 74 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 2yusA3 SER 74 HB3 0.01 0.05 0.08 -0.04 3.93 4.02 2yusA3 GLY 75 H 0.01 0.09 0.16 -0.55 8.43 8.14 2yusA3 GLY 75 HA2 0.01 0.23 0.91 -0.51 4.01 4.65 2yusA3 GLY 75 HA3 0.01 0.03 0.31 -0.51 4.01 3.84 2yusA3 PRO 76 HA 0.00 -0.00 0.44 -0.51 4.44 4.37 2yusA3 PRO 76 HB2 0.00 0.06 -0.13 -0.04 2.28 2.17 2yusA3 PRO 76 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 2yusA3 PRO 76 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 2yusA3 PRO 76 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 2yusA3 PRO 76 HD2 0.00 0.09 0.22 -0.04 3.68 3.96 2yusA3 PRO 76 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 2yusA3 SER 77 H 0.00 0.06 0.20 -0.55 8.46 8.17 2yusA3 SER 77 HA 0.00 0.21 0.82 -0.75 4.49 4.76 2yusA3 SER 77 HB2 0.00 -0.07 0.18 -0.04 3.95 4.02 2yusA3 SER 77 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 2yusA3 SER 78 H 0.00 0.07 0.19 -0.55 8.46 8.18 2yusA3 SER 78 HA 0.00 0.25 0.77 -0.75 4.49 4.76 2yusA3 SER 78 HB2 0.00 0.00 -0.16 -0.04 3.95 3.75 2yusA3 SER 78 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2yusA3 GLY 79 H 0.00 0.16 0.04 -0.55 8.43 8.08 2yusA3 GLY 79 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 2yusA3 GLY 79 HA3 0.00 0.24 0.68 -0.51 4.01 4.42