============================================================================= 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 -3.845 -7.142 1.217 -99.200 -91.000 TRP6 21 1.020 -4.023 -4.940 0.387 -99.200 -91.000 TYR 36 0.840 -7.306 9.342 -2.673 -99.200 -91.000 TRP 40 1.040 -3.706 6.112 6.437 -99.200 -91.000 TRP6 40 1.020 -2.436 4.641 5.100 -99.200 -91.000 HIS 46 0.900 -7.447 4.291 -5.869 -99.200 -91.000 HIS 58 0.900 -0.428 -4.995 0.139 -99.200 -91.000 PHE 59 1.000 3.250 2.442 3.590 -99.200 -91.000 TYR 68 0.840 17.018 9.603 -7.042 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yusA18 GLY 1 HA2 -0.00 -0.02 0.21 -0.51 4.01 3.69 2yusA18 GLY 1 HA3 -0.00 -0.08 0.14 -0.51 4.01 3.56 2yusA18 SER 2 H -0.00 0.10 0.07 -0.55 8.46 8.08 2yusA18 SER 2 HA -0.00 -0.03 0.34 -0.75 4.49 4.04 2yusA18 SER 2 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2yusA18 SER 2 HB3 -0.00 -0.10 0.04 -0.04 3.93 3.83 2yusA18 SER 3 H -0.00 -0.04 0.15 -0.55 8.46 8.02 2yusA18 SER 3 HA -0.00 0.26 0.94 -0.75 4.49 4.94 2yusA18 SER 3 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 2yusA18 SER 3 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 2yusA18 GLY 4 H -0.00 0.08 0.21 -0.55 8.43 8.17 2yusA18 GLY 4 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 2yusA18 GLY 4 HA3 -0.00 0.27 0.80 -0.51 4.01 4.57 2yusA18 SER 5 H -0.00 0.15 0.13 -0.55 8.46 8.19 2yusA18 SER 5 HA -0.00 0.06 0.63 -0.75 4.49 4.43 2yusA18 SER 5 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 2yusA18 SER 5 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 2yusA18 SER 6 H -0.00 0.12 0.19 -0.55 8.46 8.22 2yusA18 SER 6 HA -0.00 0.09 0.33 -0.75 4.49 4.16 2yusA18 SER 6 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2yusA18 SER 6 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2yusA18 GLY 7 H -0.00 0.02 -0.13 -0.55 8.43 7.77 2yusA18 GLY 7 HA2 -0.00 0.00 0.20 -0.51 4.01 3.70 2yusA18 GLY 7 HA3 -0.00 0.24 0.94 -0.51 4.01 4.67 2yusA18 THR 8 H -0.00 0.23 0.16 -0.55 8.28 8.12 2yusA18 THR 8 HA -0.00 0.16 0.97 -0.75 4.39 4.76 2yusA18 THR 8 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 2yusA18 THR 8 HG23 -0.00 -0.00 -0.01 -0.04 1.22 1.17 2yusA18 LEU 9 H -0.00 0.19 0.18 -0.55 8.37 8.19 2yusA18 LEU 9 HA -0.00 0.22 0.91 -0.75 4.35 4.72 2yusA18 LEU 9 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 2yusA18 LEU 9 HB3 -0.00 0.03 -0.16 -0.04 1.64 1.46 2yusA18 LEU 9 HG -0.00 -0.01 -0.22 -0.04 1.64 1.37 2yusA18 LEU 9 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2yusA18 LEU 9 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2yusA18 ALA 10 H -0.00 0.30 0.21 -0.55 8.40 8.36 2yusA18 ALA 10 HA 0.00 0.09 0.52 -0.75 4.34 4.19 2yusA18 ALA 10 HB3 0.00 0.03 -0.06 -0.04 1.41 1.33 2yusA18 LYS 11 H 0.00 0.09 0.16 -0.55 8.42 8.12 2yusA18 LYS 11 HA 0.00 0.17 0.50 -0.75 4.32 4.24 2yusA18 LYS 11 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2yusA18 LYS 11 HB3 0.00 -0.03 0.12 -0.04 1.79 1.83 2yusA18 LYS 11 HG2 0.00 0.05 0.03 -0.04 1.46 1.51 2yusA18 LYS 11 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 2yusA18 LYS 11 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 2yusA18 LYS 11 HD3 0.00 0.00 0.07 -0.04 1.68 1.72 2yusA18 LYS 11 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2yusA18 LYS 11 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 2yusA18 SER 12 H 0.00 0.19 0.08 -0.55 8.46 8.19 2yusA18 SER 12 HA 0.00 0.16 0.71 -0.75 4.49 4.61 2yusA18 SER 12 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2yusA18 SER 12 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 2yusA18 LYS 13 H 0.00 0.20 -0.60 -0.55 8.42 7.47 2yusA18 LYS 13 HA 0.01 0.14 0.38 -0.75 4.32 4.09 2yusA18 LYS 13 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 2yusA18 LYS 13 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2yusA18 LYS 13 HG2 0.01 0.00 -0.05 -0.04 1.46 1.38 2yusA18 LYS 13 HG3 0.01 0.05 -0.17 -0.04 1.46 1.31 2yusA18 LYS 13 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2yusA18 LYS 13 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2yusA18 LYS 13 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2yusA18 LYS 13 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2yusA18 GLY 14 H 0.01 0.08 -0.06 -0.55 8.43 7.92 2yusA18 GLY 14 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2yusA18 GLY 14 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2yusA18 ALA 15 H 0.01 0.06 -0.17 -0.55 8.40 7.75 2yusA18 ALA 15 HA 0.01 0.02 0.23 -0.75 4.34 3.84 2yusA18 ALA 15 HB3 0.01 0.08 -0.07 -0.04 1.41 1.39 2yusA18 SER 16 H 0.01 -0.04 -0.41 -0.55 8.46 7.48 2yusA18 SER 16 HA 0.02 -0.06 0.15 -0.75 4.49 3.85 2yusA18 SER 16 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 2yusA18 SER 16 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.85 2yusA18 ALA 17 H 0.02 0.38 -0.31 -0.55 8.40 7.94 2yusA18 ALA 17 HA 0.01 0.17 0.88 -0.75 4.34 4.65 2yusA18 ALA 17 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2yusA18 GLY 18 H 0.02 0.12 0.04 -0.55 8.43 8.07 2yusA18 GLY 18 HA2 0.02 0.21 0.85 -0.51 4.01 4.59 2yusA18 GLY 18 HA3 0.02 0.01 0.30 -0.51 4.01 3.84 2yusA18 ARG 19 H 0.03 0.29 -0.06 -0.55 8.46 8.18 2yusA18 ARG 19 HA 0.07 -0.04 0.36 -0.75 4.34 3.98 2yusA18 ARG 19 HB2 0.05 -0.00 0.20 -0.04 1.90 2.11 2yusA18 ARG 19 HB3 0.09 0.18 0.13 -0.04 1.80 2.16 2yusA18 ARG 19 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.63 2yusA18 ARG 19 HG3 0.04 0.07 -0.05 -0.04 1.67 1.69 2yusA18 ARG 19 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 2yusA18 ARG 19 HD3 0.06 -0.02 0.04 -0.04 3.22 3.26 2yusA18 GLU 20 H 0.11 0.16 0.31 -0.55 8.60 8.64 2yusA18 GLU 20 HA 0.08 0.07 0.35 -0.75 4.29 4.03 2yusA18 GLU 20 HB2 0.24 -0.03 0.10 -0.04 2.09 2.36 2yusA18 GLU 20 HB3 0.27 -0.03 0.10 -0.04 1.99 2.29 2yusA18 GLU 20 HG2 0.08 0.18 0.13 -0.04 2.34 2.70 2yusA18 GLU 20 HG3 0.10 -0.04 0.06 -0.04 2.34 2.42 2yusA18 TRP 21 H 0.24 -0.01 -0.64 -0.55 7.97 7.01 2yusA18 TRP 21 HA -0.09 0.19 0.79 -0.75 4.62 4.76 2yusA18 TRP 21 HB2 -0.17 -0.02 -0.09 -0.04 3.23 2.91 2yusA18 TRP 21 HB3 -0.29 -0.00 0.01 -0.04 3.23 2.90 2yusA18 TRP 21 HD1 -0.07 -0.14 -0.58 -0.04 7.22 6.38 2yusA18 TRP 21 HE1 -0.03 -0.04 -0.06 -0.04 10.20 10.02 2yusA18 TRP 21 HE3 -0.44 -0.05 -0.17 -0.04 7.59 6.89 2yusA18 TRP 21 HZ2 0.05 -0.06 -0.41 -0.04 7.44 6.97 2yusA18 TRP 21 HZ3 0.09 0.14 -0.27 -0.04 7.13 7.04 2yusA18 TRP 21 HH2 0.14 0.01 -0.08 -0.04 7.19 7.22 2yusA18 THR 22 H 0.10 0.11 0.13 -0.55 8.28 8.07 2yusA18 THR 22 HA 0.08 0.30 0.90 -0.75 4.39 4.92 2yusA18 THR 22 HB 0.02 -0.05 0.15 -0.04 4.32 4.40 2yusA18 THR 22 HG23 -0.02 0.09 -0.22 -0.04 1.22 1.03 2yusA18 GLU 23 H 0.06 0.23 0.15 -0.55 8.60 8.49 2yusA18 GLU 23 HA 0.11 0.13 0.37 -0.75 4.29 4.15 2yusA18 GLU 23 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 2yusA18 GLU 23 HB3 0.05 -0.04 0.12 -0.04 1.99 2.08 2yusA18 GLU 23 HG2 0.06 -0.00 -0.09 -0.04 2.34 2.27 2yusA18 GLU 23 HG3 0.06 0.05 0.04 -0.04 2.34 2.44 2yusA18 GLN 24 H 0.05 0.07 -0.13 -0.55 8.47 7.92 2yusA18 GLN 24 HA 0.06 0.13 0.40 -0.75 4.36 4.19 2yusA18 GLN 24 HB2 0.02 0.02 0.12 -0.04 2.15 2.26 2yusA18 GLN 24 HB3 0.01 -0.06 0.09 -0.04 2.02 2.01 2yusA18 GLN 24 HG2 -0.00 0.06 -0.01 -0.04 2.40 2.41 2yusA18 GLN 24 HG3 0.02 0.00 -0.04 -0.04 2.39 2.33 2yusA18 GLN 24 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 2yusA18 GLN 24 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2yusA18 GLU 25 H 0.03 0.05 -0.12 -0.55 8.60 8.01 2yusA18 GLU 25 HA 0.05 0.07 0.32 -0.75 4.29 3.98 2yusA18 GLU 25 HB2 0.01 -0.12 0.14 -0.04 2.09 2.08 2yusA18 GLU 25 HB3 -0.28 0.07 -0.04 -0.04 1.99 1.70 2yusA18 GLU 25 HG2 -0.38 0.02 -0.02 -0.04 2.34 1.91 2yusA18 GLU 25 HG3 -0.17 -0.02 0.04 -0.04 2.34 2.15 2yusA18 THR 26 H 0.30 0.42 -0.40 -0.55 8.28 8.04 2yusA18 THR 26 HA 0.58 0.00 0.33 -0.75 4.39 4.54 2yusA18 THR 26 HB 0.21 0.17 0.13 -0.04 4.32 4.79 2yusA18 THR 26 HG23 0.18 -0.01 -0.06 -0.04 1.22 1.29 2yusA18 LEU 27 H 0.17 0.45 -0.07 -0.55 8.37 8.37 2yusA18 LEU 27 HA 0.11 0.03 0.44 -0.75 4.35 4.17 2yusA18 LEU 27 HB2 0.09 0.10 0.26 -0.04 1.64 2.06 2yusA18 LEU 27 HB3 0.08 -0.04 0.00 -0.04 1.64 1.65 2yusA18 LEU 27 HG 0.08 0.03 0.07 -0.04 1.64 1.78 2yusA18 LEU 27 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.90 2yusA18 LEU 27 HD23 0.05 -0.00 0.02 -0.04 0.89 0.92 2yusA18 LEU 28 H 0.15 0.57 -0.03 -0.55 8.37 8.51 2yusA18 LEU 28 HA 0.20 0.00 0.35 -0.75 4.35 4.14 2yusA18 LEU 28 HB2 0.14 0.02 0.13 -0.04 1.64 1.89 2yusA18 LEU 28 HB3 0.15 0.00 -0.07 -0.04 1.64 1.68 2yusA18 LEU 28 HG 0.05 -0.05 -0.00 -0.04 1.64 1.60 2yusA18 LEU 28 HD13 -0.03 0.01 0.03 -0.04 0.93 0.89 2yusA18 LEU 28 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 2yusA18 LEU 29 H 0.32 0.70 -0.10 -0.55 8.37 8.74 2yusA18 LEU 29 HA 0.31 -0.05 0.30 -0.75 4.35 4.17 2yusA18 LEU 29 HB2 0.63 -0.04 0.07 -0.04 1.64 2.25 2yusA18 LEU 29 HB3 0.37 0.18 0.12 -0.04 1.64 2.27 2yusA18 LEU 29 HG 0.27 -0.02 -0.29 -0.04 1.64 1.56 2yusA18 LEU 29 HD13 0.47 0.03 -0.03 -0.04 0.93 1.35 2yusA18 LEU 29 HD23 0.18 0.01 -0.10 -0.04 0.89 0.93 2yusA18 LEU 30 H 0.18 0.46 -0.21 -0.55 8.37 8.25 2yusA18 LEU 30 HA 0.08 -0.01 0.31 -0.75 4.35 3.98 2yusA18 LEU 30 HB2 0.08 0.19 0.17 -0.04 1.64 2.03 2yusA18 LEU 30 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 2yusA18 LEU 30 HG 0.10 0.10 0.08 -0.04 1.64 1.88 2yusA18 LEU 30 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 2yusA18 LEU 30 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.88 2yusA18 GLU 31 H 0.08 0.49 -0.19 -0.55 8.60 8.44 2yusA18 GLU 31 HA -0.05 -0.01 0.35 -0.75 4.29 3.82 2yusA18 GLU 31 HB2 0.12 0.06 0.16 -0.04 2.09 2.39 2yusA18 GLU 31 HB3 0.10 0.01 0.17 -0.04 1.99 2.23 2yusA18 GLU 31 HG2 0.16 -0.02 -0.01 -0.04 2.34 2.43 2yusA18 GLU 31 HG3 -0.10 -0.05 -0.07 -0.04 2.34 2.08 2yusA18 ALA 32 H -0.24 0.51 -0.05 -0.55 8.40 8.08 2yusA18 ALA 32 HA -0.82 -0.05 0.44 -0.75 4.34 3.16 2yusA18 ALA 32 HB3 -0.25 0.02 0.03 -0.04 1.41 1.18 2yusA18 LEU 33 H -0.10 0.74 -0.20 -0.55 8.37 8.27 2yusA18 LEU 33 HA -0.29 -0.03 0.13 -0.75 4.35 3.41 2yusA18 LEU 33 HB2 -0.01 0.15 0.12 -0.04 1.64 1.86 2yusA18 LEU 33 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 2yusA18 LEU 33 HG 0.05 0.01 -0.11 -0.04 1.64 1.54 2yusA18 LEU 33 HD13 0.28 -0.02 -0.18 -0.04 0.93 0.97 2yusA18 LEU 33 HD23 -0.41 -0.02 -0.02 -0.04 0.89 0.40 2yusA18 GLU 34 H -0.21 0.35 -0.95 -0.55 8.60 7.25 2yusA18 GLU 34 HA -0.12 0.08 0.67 -0.75 4.29 4.17 2yusA18 GLU 34 HB2 -0.16 0.20 0.17 -0.04 2.09 2.26 2yusA18 GLU 34 HB3 -0.10 -0.09 0.05 -0.04 1.99 1.80 2yusA18 GLU 34 HG2 -0.07 0.33 -0.00 -0.04 2.34 2.55 2yusA18 GLU 34 HG3 -0.05 -0.09 -0.01 -0.04 2.34 2.15 2yusA18 MET 35 H -0.39 0.28 0.09 -0.55 8.47 7.90 2yusA18 MET 35 HA -0.18 0.16 0.82 -0.75 4.52 4.57 2yusA18 MET 35 HB2 -1.07 -0.05 0.20 -0.04 2.15 1.19 2yusA18 MET 35 HB3 -0.31 -0.04 0.04 -0.04 2.03 1.68 2yusA18 MET 35 HG2 -0.17 0.02 -0.02 -0.04 2.63 2.41 2yusA18 MET 35 HG3 -0.31 0.10 0.02 -0.04 2.56 2.33 2yusA18 MET 35 HE3 -0.34 -0.00 -0.04 -0.04 2.10 1.68 2yusA18 TYR 36 H -0.70 0.48 0.17 -0.55 8.29 7.69 2yusA18 TYR 36 HA -0.17 0.07 0.69 -0.75 4.56 4.39 2yusA18 TYR 36 HB2 -0.18 0.01 -0.07 -0.04 3.06 2.79 2yusA18 TYR 36 HB3 -0.13 0.02 0.16 -0.04 2.98 2.98 2yusA18 TYR 36 HD2 -0.08 0.02 -0.32 -0.04 7.15 6.74 2yusA18 TYR 36 HE2 -0.02 0.04 -0.06 -0.04 6.85 6.77 2yusA18 LYS 37 H -0.22 0.25 -1.01 -0.55 8.42 6.88 2yusA18 LYS 37 HA -0.49 0.07 0.26 -0.75 4.32 3.40 2yusA18 LYS 37 HB2 -0.21 0.32 0.02 -0.04 1.87 1.95 2yusA18 LYS 37 HB3 -0.21 -0.17 -0.01 -0.04 1.79 1.35 2yusA18 LYS 37 HG2 -0.28 -0.09 -0.23 -0.04 1.46 0.81 2yusA18 LYS 37 HG3 -0.30 0.05 0.05 -0.04 1.46 1.22 2yusA18 LYS 37 HD2 -0.11 0.10 0.04 -0.04 1.69 1.68 2yusA18 LYS 37 HD3 -0.11 -0.08 -0.02 -0.04 1.68 1.43 2yusA18 LYS 37 HE2 -0.07 -0.06 -0.03 -0.04 2.99 2.79 2yusA18 LYS 37 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 2yusA18 ASP 38 H -0.28 0.06 -0.33 -0.55 8.40 7.30 2yusA18 ASP 38 HA -0.52 0.18 0.68 -0.75 4.63 4.21 2yusA18 ASP 38 HB2 -0.10 -0.03 -0.03 -0.04 2.71 2.51 2yusA18 ASP 38 HB3 -0.13 0.05 0.02 -0.04 2.70 2.61 2yusA18 ASP 39 H -0.19 0.04 -0.17 -0.55 8.40 7.53 2yusA18 ASP 39 HA -0.05 0.04 0.46 -0.75 4.63 4.31 2yusA18 ASP 39 HB2 -0.03 0.05 0.20 -0.04 2.71 2.88 2yusA18 ASP 39 HB3 -0.09 -0.15 0.21 -0.04 2.70 2.62 2yusA18 TRP 40 H -0.02 0.69 0.40 -0.55 7.97 8.50 2yusA18 TRP 40 HA 0.04 0.15 0.29 -0.75 4.62 4.34 2yusA18 TRP 40 HB2 0.01 -0.05 0.10 -0.04 3.23 3.25 2yusA18 TRP 40 HB3 0.03 -0.09 0.06 -0.04 3.23 3.18 2yusA18 TRP 40 HD1 -0.01 -0.07 0.15 -0.04 7.22 7.26 2yusA18 TRP 40 HE1 -0.05 -0.05 0.09 -0.04 10.20 10.15 2yusA18 TRP 40 HE3 0.03 -0.14 -0.04 -0.04 7.59 7.39 2yusA18 TRP 40 HZ2 -0.24 -0.03 0.03 -0.04 7.44 7.16 2yusA18 TRP 40 HZ3 -0.05 -0.02 -0.20 -0.04 7.13 6.82 2yusA18 TRP 40 HH2 -0.60 0.02 -0.01 -0.04 7.19 6.56 2yusA18 ASN 41 H 0.13 0.10 -0.38 -0.55 8.53 7.83 2yusA18 ASN 41 HA 0.09 0.04 0.35 -0.75 4.76 4.49 2yusA18 ASN 41 HB2 0.02 0.05 0.04 -0.04 2.88 2.94 2yusA18 ASN 41 HB3 0.04 0.01 0.09 -0.04 2.79 2.89 2yusA18 ASN 41 HD21 -0.02 -0.10 -0.03 -0.04 7.03 6.84 2yusA18 ASN 41 HD22 -0.11 0.10 0.04 -0.04 7.74 7.74 2yusA18 LYS 42 H -0.08 0.25 -0.15 -0.55 8.42 7.89 2yusA18 LYS 42 HA -0.09 0.10 0.52 -0.75 4.32 4.10 2yusA18 LYS 42 HB2 -0.67 0.08 0.11 -0.04 1.87 1.34 2yusA18 LYS 42 HB3 -1.10 0.02 -0.02 -0.04 1.79 0.65 2yusA18 LYS 42 HG2 -0.23 0.01 0.01 -0.04 1.46 1.21 2yusA18 LYS 42 HG3 -0.31 -0.02 0.00 -0.04 1.46 1.09 2yusA18 LYS 42 HD2 -0.85 0.01 -0.02 -0.04 1.69 0.80 2yusA18 LYS 42 HD3 -0.26 0.02 -0.01 -0.04 1.68 1.38 2yusA18 LYS 42 HE2 -0.80 -0.00 -0.00 -0.04 2.99 2.14 2yusA18 LYS 42 HE3 -0.36 0.03 -0.02 -0.04 2.99 2.60 2yusA18 VAL 43 H 0.12 0.25 -0.39 -0.55 8.24 7.67 2yusA18 VAL 43 HA 0.31 0.01 0.32 -0.75 4.13 4.02 2yusA18 VAL 43 HB 0.39 0.10 0.16 -0.04 2.12 2.73 2yusA18 VAL 43 HG13 0.40 -0.01 -0.16 -0.04 0.97 1.16 2yusA18 VAL 43 HG23 -0.10 0.06 -0.28 -0.04 0.95 0.59 2yusA18 SER 44 H 0.20 0.51 -0.21 -0.55 8.46 8.41 2yusA18 SER 44 HA 0.18 0.09 0.36 -0.75 4.49 4.37 2yusA18 SER 44 HB2 0.09 0.09 0.13 -0.04 3.95 4.21 2yusA18 SER 44 HB3 0.15 -0.14 -0.36 -0.04 3.93 3.54 2yusA18 GLU 45 H 0.11 0.15 -0.47 -0.55 8.60 7.84 2yusA18 GLU 45 HA 0.04 0.10 0.55 -0.75 4.29 4.23 2yusA18 GLU 45 HB2 0.02 -0.04 0.07 -0.04 2.09 2.11 2yusA18 GLU 45 HB3 0.03 -0.00 0.18 -0.04 1.99 2.16 2yusA18 GLU 45 HG2 0.04 0.02 -0.18 -0.04 2.34 2.18 2yusA18 GLU 45 HG3 0.03 0.02 -0.11 -0.04 2.34 2.24 2yusA18 HIS 46 H 0.24 0.51 -0.15 -0.55 8.41 8.46 2yusA18 HIS 46 HA 0.11 0.04 0.40 -0.75 4.63 4.42 2yusA18 HIS 46 HB2 0.35 -0.02 0.06 -0.04 3.26 3.60 2yusA18 HIS 46 HB3 0.19 0.07 0.12 -0.04 3.20 3.55 2yusA18 HIS 46 HD2 0.09 0.02 -0.30 -0.04 6.97 6.74 2yusA18 HIS 46 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 2yusA18 VAL 47 H 0.20 0.35 -0.22 -0.55 8.24 8.02 2yusA18 VAL 47 HA 0.04 -0.01 0.32 -0.75 4.13 3.73 2yusA18 VAL 47 HB 0.05 0.02 0.10 -0.04 2.12 2.25 2yusA18 VAL 47 HG13 -0.09 -0.04 -0.10 -0.04 0.97 0.70 2yusA18 VAL 47 HG23 0.27 0.08 0.02 -0.04 0.95 1.28 2yusA18 GLY 48 H 0.01 0.30 -0.23 -0.55 8.43 7.96 2yusA18 GLY 48 HA2 -0.03 0.12 0.28 -0.51 4.01 3.87 2yusA18 GLY 48 HA3 -0.06 0.16 0.83 -0.51 4.01 4.43 2yusA18 SER 49 H -0.11 0.16 -0.17 -0.55 8.46 7.79 2yusA18 SER 49 HA -0.07 0.25 0.88 -0.75 4.49 4.79 2yusA18 SER 49 HB2 -0.09 0.01 -0.04 -0.04 3.95 3.79 2yusA18 SER 49 HB3 -0.16 -0.02 0.13 -0.04 3.93 3.84 2yusA18 ARG 50 H -0.05 0.29 -0.22 -0.55 8.46 7.92 2yusA18 ARG 50 HA -0.11 0.11 0.86 -0.75 4.34 4.45 2yusA18 ARG 50 HB2 -0.03 -0.00 0.04 -0.04 1.90 1.87 2yusA18 ARG 50 HB3 0.02 0.02 -0.04 -0.04 1.80 1.76 2yusA18 ARG 50 HG2 -0.44 -0.12 -0.57 -0.04 1.67 0.51 2yusA18 ARG 50 HG3 -0.86 -0.00 -0.11 -0.04 1.67 0.65 2yusA18 ARG 50 HD2 -1.72 -0.02 -0.05 -0.04 3.22 1.39 2yusA18 ARG 50 HD3 -0.42 -0.01 0.13 -0.04 3.22 2.88 2yusA18 THR 51 H 0.03 0.10 0.10 -0.55 8.28 7.96 2yusA18 THR 51 HA 0.05 0.22 0.53 -0.75 4.39 4.44 2yusA18 THR 51 HB 0.03 -0.08 0.15 -0.04 4.32 4.38 2yusA18 THR 51 HG23 0.01 0.06 -0.00 -0.04 1.22 1.25 2yusA18 GLN 52 H 0.06 0.18 0.14 -0.55 8.47 8.30 2yusA18 GLN 52 HA 0.16 0.17 0.36 -0.75 4.36 4.30 2yusA18 GLN 52 HB2 0.02 -0.09 0.15 -0.04 2.15 2.19 2yusA18 GLN 52 HB3 0.06 0.06 -0.02 -0.04 2.02 2.07 2yusA18 GLN 52 HG2 0.11 -0.01 -0.07 -0.04 2.40 2.39 2yusA18 GLN 52 HG3 0.14 0.15 -0.01 -0.04 2.39 2.63 2yusA18 GLN 52 HE21 0.07 0.12 0.07 -0.04 6.97 7.19 2yusA18 GLN 52 HE22 0.04 0.03 0.04 -0.04 7.69 7.76 2yusA18 ASP 53 H -0.01 0.09 -0.04 -0.55 8.40 7.89 2yusA18 ASP 53 HA -0.17 0.12 0.36 -0.75 4.63 4.19 2yusA18 ASP 53 HB2 -0.00 -0.08 0.08 -0.04 2.71 2.67 2yusA18 ASP 53 HB3 -0.05 0.09 0.02 -0.04 2.70 2.72 2yusA18 GLU 54 H 0.06 0.02 -0.22 -0.55 8.60 7.92 2yusA18 GLU 54 HA 0.17 0.04 0.31 -0.75 4.29 4.06 2yusA18 GLU 54 HB2 0.16 -0.04 0.08 -0.04 2.09 2.25 2yusA18 GLU 54 HB3 0.38 0.09 -0.02 -0.04 1.99 2.40 2yusA18 GLU 54 HG2 0.08 -0.07 0.06 -0.04 2.34 2.37 2yusA18 GLU 54 HG3 0.08 0.06 0.07 -0.04 2.34 2.51 2yusA18 CYS 55 H 0.22 0.49 -0.41 -0.55 8.50 8.26 2yusA18 CYS 55 HA 0.61 -0.03 0.31 -0.75 4.58 4.72 2yusA18 CYS 55 HB2 0.28 0.17 0.10 -0.04 2.97 3.48 2yusA18 CYS 55 HB3 0.47 -0.01 -0.11 -0.04 2.97 3.28 2yusA18 ILE 56 H -0.14 0.50 -0.08 -0.55 8.25 7.98 2yusA18 ILE 56 HA -0.42 0.04 0.38 -0.75 4.18 3.43 2yusA18 ILE 56 HB -0.37 0.05 0.17 -0.04 1.89 1.70 2yusA18 ILE 56 HG12 -2.99 0.01 0.03 -0.04 1.49 -1.50 2yusA18 ILE 56 HG13 -1.06 0.16 0.10 -0.04 1.21 0.37 2yusA18 ILE 56 HG23 -0.41 -0.02 -0.02 -0.04 0.93 0.44 2yusA18 ILE 56 HD13 -0.66 -0.07 -0.17 -0.04 0.88 -0.05 2yusA18 LEU 57 H -0.04 0.54 -0.14 -0.55 8.37 8.19 2yusA18 LEU 57 HA -0.03 0.02 0.37 -0.75 4.35 3.96 2yusA18 LEU 57 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 2yusA18 LEU 57 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 2yusA18 LEU 57 HG -0.01 0.22 -0.10 -0.04 1.64 1.71 2yusA18 LEU 57 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.82 2yusA18 LEU 57 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 2yusA18 HIS 58 H -0.06 0.52 0.00 -0.55 8.41 8.33 2yusA18 HIS 58 HA -0.49 -0.05 0.30 -0.75 4.63 3.63 2yusA18 HIS 58 HB2 -1.83 -0.04 0.07 -0.04 3.26 1.41 2yusA18 HIS 58 HB3 -0.92 0.14 0.05 -0.04 3.20 2.43 2yusA18 HIS 58 HD2 -0.73 -0.03 0.01 -0.04 6.97 6.19 2yusA18 HIS 58 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 2yusA18 PHE 59 H 0.07 0.39 -0.58 -0.55 8.34 7.65 2yusA18 PHE 59 HA -0.21 -0.03 0.35 -0.75 4.62 3.98 2yusA18 PHE 59 HB2 0.13 -0.07 0.02 -0.04 3.15 3.20 2yusA18 PHE 59 HB3 0.07 0.21 0.19 -0.04 3.06 3.49 2yusA18 PHE 59 HD2 0.05 -0.00 -0.04 -0.04 7.28 7.25 2yusA18 PHE 59 HE2 0.05 -0.05 -0.07 -0.04 7.38 7.27 2yusA18 PHE 59 HZ 0.05 -0.06 -0.05 -0.04 7.32 7.22 2yusA18 LEU 60 H 0.12 0.51 0.08 -0.55 8.37 8.53 2yusA18 LEU 60 HA -0.33 -0.05 0.31 -0.75 4.35 3.53 2yusA18 LEU 60 HB2 -0.08 0.13 0.15 -0.04 1.64 1.80 2yusA18 LEU 60 HB3 -0.08 -0.07 0.02 -0.04 1.64 1.46 2yusA18 LEU 60 HG 0.14 0.19 0.12 -0.04 1.64 2.05 2yusA18 LEU 60 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.78 2yusA18 LEU 60 HD23 0.07 -0.03 0.03 -0.04 0.89 0.92 2yusA18 ARG 61 H -0.24 0.21 -0.65 -0.55 8.46 7.22 2yusA18 ARG 61 HA -0.17 -0.06 0.42 -0.75 4.34 3.78 2yusA18 ARG 61 HB2 -0.30 0.23 0.17 -0.04 1.90 1.95 2yusA18 ARG 61 HB3 -0.18 -0.09 -0.02 -0.04 1.80 1.47 2yusA18 ARG 61 HG2 -0.10 -0.10 -0.02 -0.04 1.67 1.40 2yusA18 ARG 61 HG3 -0.11 -0.03 -0.03 -0.04 1.67 1.46 2yusA18 ARG 61 HD2 -0.13 0.08 -0.09 -0.04 3.22 3.04 2yusA18 ARG 61 HD3 -0.18 0.02 -0.09 -0.04 3.22 2.93 2yusA18 LEU 62 H -0.39 0.24 0.11 -0.55 8.37 7.78 2yusA18 LEU 62 HA -0.20 -0.10 0.32 -0.75 4.35 3.61 2yusA18 LEU 62 HB2 -0.32 0.10 0.02 -0.04 1.64 1.40 2yusA18 LEU 62 HB3 -0.17 -0.00 0.01 -0.04 1.64 1.44 2yusA18 LEU 62 HG -0.60 0.14 0.12 -0.04 1.64 1.25 2yusA18 LEU 62 HD13 -0.17 -0.04 -0.05 -0.04 0.93 0.64 2yusA18 LEU 62 HD23 -0.18 -0.03 0.02 -0.04 0.89 0.65 2yusA18 PRO 63 HA -0.13 0.05 0.50 -0.51 4.44 4.35 2yusA18 PRO 63 HB2 -0.07 0.09 -0.01 -0.04 2.28 2.24 2yusA18 PRO 63 HB3 -0.08 -0.02 0.11 -0.04 2.02 1.99 2yusA18 PRO 63 HG2 -0.06 0.02 0.09 -0.04 2.03 2.03 2yusA18 PRO 63 HG3 -0.06 -0.03 0.07 -0.04 2.03 1.97 2yusA18 PRO 63 HD2 -0.11 0.03 0.18 -0.04 3.68 3.74 2yusA18 PRO 63 HD3 -0.10 0.08 0.16 -0.04 3.65 3.74 2yusA18 ILE 64 H -0.13 0.10 0.17 -0.55 8.25 7.84 2yusA18 ILE 64 HA -0.08 -0.01 0.29 -0.75 4.18 3.63 2yusA18 ILE 64 HB -0.06 0.01 0.14 -0.04 1.89 1.94 2yusA18 ILE 64 HG12 0.01 0.17 -0.15 -0.04 1.49 1.48 2yusA18 ILE 64 HG13 0.05 -0.09 0.07 -0.04 1.21 1.20 2yusA18 ILE 64 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2yusA18 ILE 64 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 2yusA18 GLU 65 H 0.07 0.02 0.10 -0.55 8.60 8.25 2yusA18 GLU 65 HA 0.02 0.00 0.37 -0.75 4.29 3.92 2yusA18 GLU 65 HB2 0.07 -0.02 0.12 -0.04 2.09 2.23 2yusA18 GLU 65 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2yusA18 GLU 65 HG2 0.01 0.09 0.00 -0.04 2.34 2.40 2yusA18 GLU 65 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2yusA18 ASP 66 H -0.01 0.04 0.15 -0.55 8.40 8.03 2yusA18 ASP 66 HA -0.07 0.17 0.57 -0.75 4.63 4.55 2yusA18 ASP 66 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.62 2yusA18 ASP 66 HB3 -0.08 -0.08 -0.01 -0.04 2.70 2.49 2yusA18 PRO 67 HA 0.01 0.11 0.42 -0.51 4.44 4.47 2yusA18 PRO 67 HB2 -0.27 0.02 -0.01 -0.04 2.28 1.98 2yusA18 PRO 67 HB3 -0.07 0.04 0.09 -0.04 2.02 2.04 2yusA18 PRO 67 HG2 -0.70 -0.05 0.11 -0.04 2.03 1.35 2yusA18 PRO 67 HG3 -0.29 0.05 0.08 -0.04 2.03 1.83 2yusA18 PRO 67 HD2 -0.18 0.06 0.18 -0.04 3.68 3.69 2yusA18 PRO 67 HD3 -0.12 0.25 0.20 -0.04 3.65 3.93 2yusA18 TYR 68 H -0.40 0.14 -0.11 -0.55 8.29 7.37 2yusA18 TYR 68 HA -0.00 0.09 0.39 -0.75 4.56 4.28 2yusA18 TYR 68 HB2 -0.00 -0.05 -0.01 -0.04 3.06 2.95 2yusA18 TYR 68 HB3 -0.00 0.20 0.03 -0.04 2.98 3.16 2yusA18 TYR 68 HD2 -0.00 0.06 -0.16 -0.04 7.15 7.00 2yusA18 TYR 68 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2yusA18 LEU 69 H 0.04 0.29 -0.03 -0.55 8.37 8.13 2yusA18 LEU 69 HA 0.04 0.10 0.78 -0.75 4.35 4.52 2yusA18 LEU 69 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.52 2yusA18 LEU 69 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 2yusA18 LEU 69 HG -0.04 0.06 0.11 -0.04 1.64 1.73 2yusA18 LEU 69 HD13 -0.17 0.04 -0.21 -0.04 0.93 0.55 2yusA18 LEU 69 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 2yusA18 GLU 70 H 0.04 0.16 0.11 -0.55 8.60 8.35 2yusA18 GLU 70 HA 0.02 0.04 0.31 -0.75 4.29 3.90 2yusA18 GLU 70 HB2 0.01 0.25 0.10 -0.04 2.09 2.42 2yusA18 GLU 70 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 2yusA18 GLU 70 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2yusA18 GLU 70 HG3 0.01 -0.09 -0.26 -0.04 2.34 1.96 2yusA18 ASN 71 H 0.04 -0.01 -0.16 -0.55 8.53 7.86 2yusA18 ASN 71 HA 0.02 0.16 0.62 -0.75 4.76 4.82 2yusA18 ASN 71 HB2 0.03 0.09 -0.04 -0.04 2.88 2.92 2yusA18 ASN 71 HB3 0.05 -0.02 -0.06 -0.04 2.79 2.72 2yusA18 ASN 71 HD21 0.04 0.06 -0.06 -0.04 7.03 7.03 2yusA18 ASN 71 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 2yusA18 SER 72 H 0.01 0.20 0.18 -0.55 8.46 8.30 2yusA18 SER 72 HA 0.01 0.15 0.90 -0.75 4.49 4.79 2yusA18 SER 72 HB2 0.01 0.01 -0.09 -0.04 3.95 3.84 2yusA18 SER 72 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 2yusA18 ASP 73 H 0.00 0.07 0.13 -0.55 8.40 8.05 2yusA18 ASP 73 HA -0.00 0.07 0.46 -0.75 4.63 4.41 2yusA18 ASP 73 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 2yusA18 ASP 73 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 2yusA18 SER 74 H -0.00 0.10 0.18 -0.55 8.46 8.19 2yusA18 SER 74 HA 0.00 0.23 0.88 -0.75 4.49 4.85 2yusA18 SER 74 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2yusA18 SER 74 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 2yusA18 GLY 75 H 0.00 0.24 0.15 -0.55 8.43 8.27 2yusA18 GLY 75 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.78 2yusA18 GLY 75 HA3 -0.00 0.16 0.55 -0.51 4.01 4.21 2yusA18 PRO 76 HA 0.00 -0.01 0.50 -0.51 4.44 4.42 2yusA18 PRO 76 HB2 0.00 0.14 0.02 -0.04 2.28 2.39 2yusA18 PRO 76 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2yusA18 PRO 76 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2yusA18 PRO 76 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2yusA18 PRO 76 HD2 0.00 0.13 0.20 -0.04 3.68 3.97 2yusA18 PRO 76 HD3 -0.00 0.10 0.19 -0.04 3.65 3.90 2yusA18 SER 77 H 0.00 0.05 0.19 -0.55 8.46 8.15 2yusA18 SER 77 HA 0.00 0.10 0.40 -0.75 4.49 4.24 2yusA18 SER 77 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2yusA18 SER 77 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2yusA18 SER 78 H 0.00 0.18 0.14 -0.55 8.46 8.24 2yusA18 SER 78 HA 0.00 0.15 0.93 -0.75 4.49 4.82 2yusA18 SER 78 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 2yusA18 SER 78 HB3 0.00 0.09 -0.06 -0.04 3.93 3.93 2yusA18 GLY 79 H 0.00 0.17 0.02 -0.55 8.43 8.08 2yusA18 GLY 79 HA2 0.00 0.27 0.76 -0.51 4.01 4.53 2yusA18 GLY 79 HA3 0.00 0.05 0.14 -0.51 4.01 3.69