============================================================================= 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 -3.333 -7.154 0.924 -99.200 -91.000 TRP6 21 1.020 -3.913 -4.944 0.336 -99.200 -91.000 TYR 36 0.840 -7.647 9.528 -2.732 -99.200 -91.000 TRP 40 1.040 -3.696 6.335 6.321 -99.200 -91.000 TRP6 40 1.020 -2.558 4.571 5.244 -99.200 -91.000 HIS 46 0.900 -7.101 4.091 -5.559 -99.200 -91.000 HIS 58 0.900 -0.425 -4.821 0.337 -99.200 -91.000 PHE 59 1.000 3.418 2.060 3.316 -99.200 -91.000 TYR 68 0.840 17.720 -6.392 -6.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yusA19 GLY 1 HA2 0.02 -0.05 0.17 -0.51 4.01 3.64 2yusA19 GLY 1 HA3 0.01 -0.02 0.09 -0.51 4.01 3.58 2yusA19 SER 2 H 0.02 0.10 0.01 -0.55 8.46 8.05 2yusA19 SER 2 HA 0.06 0.13 0.58 -0.75 4.49 4.50 2yusA19 SER 2 HB2 0.03 -0.01 0.10 -0.04 3.95 4.02 2yusA19 SER 2 HB3 0.02 -0.03 0.18 -0.04 3.93 4.06 2yusA19 SER 3 H 0.04 0.42 0.12 -0.55 8.46 8.50 2yusA19 SER 3 HA 0.00 -0.03 0.29 -0.75 4.49 3.99 2yusA19 SER 3 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 2yusA19 SER 3 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 2yusA19 GLY 4 H -0.02 0.10 0.10 -0.55 8.43 8.06 2yusA19 GLY 4 HA2 -0.05 0.20 0.82 -0.51 4.01 4.47 2yusA19 GLY 4 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 2yusA19 SER 5 H -0.08 0.40 0.01 -0.55 8.46 8.24 2yusA19 SER 5 HA -0.04 0.10 0.67 -0.75 4.49 4.47 2yusA19 SER 5 HB2 -0.03 -0.06 -0.32 -0.04 3.95 3.50 2yusA19 SER 5 HB3 -0.04 0.07 -0.11 -0.04 3.93 3.81 2yusA19 SER 6 H -0.04 0.08 0.15 -0.55 8.46 8.11 2yusA19 SER 6 HA -0.07 0.28 0.86 -0.75 4.49 4.80 2yusA19 SER 6 HB2 -0.03 -0.06 0.11 -0.04 3.95 3.93 2yusA19 SER 6 HB3 -0.04 0.04 0.03 -0.04 3.93 3.92 2yusA19 GLY 7 H -0.03 0.13 0.07 -0.55 8.43 8.05 2yusA19 GLY 7 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.78 2yusA19 GLY 7 HA3 -0.01 0.21 0.73 -0.51 4.01 4.43 2yusA19 THR 8 H 0.01 0.14 0.11 -0.55 8.28 7.99 2yusA19 THR 8 HA 0.01 0.22 0.92 -0.75 4.39 4.79 2yusA19 THR 8 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 2yusA19 THR 8 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 2yusA19 LEU 9 H 0.03 0.30 0.14 -0.55 8.37 8.30 2yusA19 LEU 9 HA 0.02 0.15 0.91 -0.75 4.35 4.68 2yusA19 LEU 9 HB2 0.03 0.04 -0.14 -0.04 1.64 1.53 2yusA19 LEU 9 HB3 0.04 0.06 -0.03 -0.04 1.64 1.67 2yusA19 LEU 9 HG 0.02 -0.20 0.10 -0.04 1.64 1.52 2yusA19 LEU 9 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2yusA19 LEU 9 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2yusA19 ALA 10 H 0.02 0.14 0.13 -0.55 8.40 8.15 2yusA19 ALA 10 HA 0.02 0.04 0.34 -0.75 4.34 3.99 2yusA19 ALA 10 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 2yusA19 LYS 11 H 0.02 0.11 -0.07 -0.55 8.42 7.93 2yusA19 LYS 11 HA 0.02 0.15 0.47 -0.75 4.32 4.21 2yusA19 LYS 11 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 2yusA19 LYS 11 HB3 0.02 0.02 0.18 -0.04 1.79 1.97 2yusA19 LYS 11 HG2 0.03 0.03 -0.09 -0.04 1.46 1.38 2yusA19 LYS 11 HG3 0.03 0.04 -0.21 -0.04 1.46 1.27 2yusA19 LYS 11 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2yusA19 LYS 11 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 2yusA19 LYS 11 HE2 0.03 -0.05 0.00 -0.04 2.99 2.94 2yusA19 LYS 11 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2yusA19 SER 12 H 0.02 0.47 -0.51 -0.55 8.46 7.89 2yusA19 SER 12 HA 0.01 0.18 0.68 -0.75 4.49 4.61 2yusA19 SER 12 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 2yusA19 SER 12 HB3 0.01 -0.02 0.10 -0.04 3.93 3.99 2yusA19 LYS 13 H 0.01 0.13 0.13 -0.55 8.42 8.14 2yusA19 LYS 13 HA 0.01 0.07 0.37 -0.75 4.32 4.01 2yusA19 LYS 13 HB2 0.01 0.01 0.04 -0.04 1.87 1.90 2yusA19 LYS 13 HB3 0.01 -0.01 0.14 -0.04 1.79 1.90 2yusA19 LYS 13 HG2 0.02 0.02 0.18 -0.04 1.46 1.64 2yusA19 LYS 13 HG3 0.02 -0.06 0.10 -0.04 1.46 1.48 2yusA19 LYS 13 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2yusA19 LYS 13 HD3 0.02 -0.01 0.08 -0.04 1.68 1.72 2yusA19 LYS 13 HE2 0.02 0.04 0.08 -0.04 2.99 3.10 2yusA19 LYS 13 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 2yusA19 GLY 14 H 0.02 -0.05 -0.39 -0.55 8.43 7.46 2yusA19 GLY 14 HA2 0.02 -0.00 0.15 -0.51 4.01 3.67 2yusA19 GLY 14 HA3 0.02 0.15 0.32 -0.51 4.01 3.99 2yusA19 ALA 15 H 0.03 0.14 0.06 -0.55 8.40 8.09 2yusA19 ALA 15 HA 0.03 0.08 0.54 -0.75 4.34 4.23 2yusA19 ALA 15 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2yusA19 SER 16 H 0.02 0.30 0.10 -0.55 8.46 8.34 2yusA19 SER 16 HA 0.02 0.18 0.63 -0.75 4.49 4.56 2yusA19 SER 16 HB2 0.02 -0.06 0.10 -0.04 3.95 3.96 2yusA19 SER 16 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2yusA19 ALA 17 H 0.02 0.07 0.09 -0.55 8.40 8.03 2yusA19 ALA 17 HA 0.02 0.08 0.40 -0.75 4.34 4.08 2yusA19 ALA 17 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2yusA19 GLY 18 H 0.03 -0.00 -0.37 -0.55 8.43 7.54 2yusA19 GLY 18 HA2 0.03 0.08 0.22 -0.51 4.01 3.83 2yusA19 GLY 18 HA3 0.03 0.10 0.33 -0.51 4.01 3.97 2yusA19 ARG 19 H 0.04 0.24 -0.00 -0.55 8.46 8.18 2yusA19 ARG 19 HA 0.07 0.14 0.93 -0.75 4.34 4.73 2yusA19 ARG 19 HB2 0.04 0.05 0.06 -0.04 1.90 2.01 2yusA19 ARG 19 HB3 0.03 0.03 0.21 -0.04 1.80 2.02 2yusA19 ARG 19 HG2 0.04 -0.02 -0.16 -0.04 1.67 1.49 2yusA19 ARG 19 HG3 0.06 0.04 0.06 -0.04 1.67 1.79 2yusA19 ARG 19 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 2yusA19 ARG 19 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2yusA19 GLU 20 H 0.12 0.26 0.01 -0.55 8.60 8.44 2yusA19 GLU 20 HA 0.10 0.18 0.69 -0.75 4.29 4.51 2yusA19 GLU 20 HB2 0.25 -0.00 0.05 -0.04 2.09 2.34 2yusA19 GLU 20 HB3 0.12 0.02 -0.04 -0.04 1.99 2.04 2yusA19 GLU 20 HG2 0.13 0.02 0.02 -0.04 2.34 2.47 2yusA19 GLU 20 HG3 0.30 -0.00 -0.21 -0.04 2.34 2.39 2yusA19 TRP 21 H 0.22 0.10 0.03 -0.55 7.97 7.77 2yusA19 TRP 21 HA -0.10 0.18 0.79 -0.75 4.62 4.74 2yusA19 TRP 21 HB2 -0.29 0.01 -0.04 -0.04 3.23 2.86 2yusA19 TRP 21 HB3 -0.32 0.00 -0.07 -0.04 3.23 2.80 2yusA19 TRP 21 HD1 -0.11 -0.06 -0.64 -0.04 7.22 6.37 2yusA19 TRP 21 HE1 -0.02 -0.02 -0.07 -0.04 10.20 10.05 2yusA19 TRP 21 HE3 -0.26 -0.07 -0.23 -0.04 7.59 7.00 2yusA19 TRP 21 HZ2 0.09 -0.07 -0.26 -0.04 7.44 7.16 2yusA19 TRP 21 HZ3 0.18 0.12 -0.24 -0.04 7.13 7.14 2yusA19 TRP 21 HH2 0.18 0.03 -0.08 -0.04 7.19 7.27 2yusA19 THR 22 H -0.05 0.14 0.12 -0.55 8.28 7.94 2yusA19 THR 22 HA 0.06 0.25 0.83 -0.75 4.39 4.76 2yusA19 THR 22 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 2yusA19 THR 22 HG23 -0.03 0.07 -0.06 -0.04 1.22 1.15 2yusA19 GLU 23 H 0.06 0.23 0.15 -0.55 8.60 8.49 2yusA19 GLU 23 HA 0.11 0.11 0.33 -0.75 4.29 4.08 2yusA19 GLU 23 HB2 0.05 -0.04 0.14 -0.04 2.09 2.20 2yusA19 GLU 23 HB3 0.06 0.07 0.02 -0.04 1.99 2.09 2yusA19 GLU 23 HG2 0.04 0.06 0.06 -0.04 2.34 2.46 2yusA19 GLU 23 HG3 0.06 0.04 0.06 -0.04 2.34 2.47 2yusA19 GLN 24 H 0.04 0.06 -0.23 -0.55 8.47 7.80 2yusA19 GLN 24 HA 0.06 0.10 0.37 -0.75 4.36 4.13 2yusA19 GLN 24 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 2yusA19 GLN 24 HB3 0.00 -0.09 0.09 -0.04 2.02 1.99 2yusA19 GLN 24 HG2 0.02 0.05 -0.09 -0.04 2.40 2.34 2yusA19 GLN 24 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2yusA19 GLN 24 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2yusA19 GLN 24 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2yusA19 GLU 25 H 0.02 0.02 -0.11 -0.55 8.60 7.99 2yusA19 GLU 25 HA 0.08 0.10 0.37 -0.75 4.29 4.09 2yusA19 GLU 25 HB2 -0.09 -0.09 0.17 -0.04 2.09 2.05 2yusA19 GLU 25 HB3 -0.38 0.05 -0.03 -0.04 1.99 1.59 2yusA19 GLU 25 HG2 -0.48 0.01 0.03 -0.04 2.34 1.86 2yusA19 GLU 25 HG3 -0.30 0.03 -0.02 -0.04 2.34 2.01 2yusA19 THR 26 H 0.32 0.59 -0.18 -0.55 8.28 8.47 2yusA19 THR 26 HA 0.64 0.02 0.29 -0.75 4.39 4.58 2yusA19 THR 26 HB 0.22 0.07 0.08 -0.04 4.32 4.64 2yusA19 THR 26 HG23 0.21 -0.00 -0.11 -0.04 1.22 1.28 2yusA19 LEU 27 H 0.18 0.67 -0.07 -0.55 8.37 8.60 2yusA19 LEU 27 HA 0.11 -0.01 0.40 -0.75 4.35 4.10 2yusA19 LEU 27 HB2 0.10 0.11 0.19 -0.04 1.64 2.00 2yusA19 LEU 27 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 2yusA19 LEU 27 HG 0.10 0.12 0.13 -0.04 1.64 1.95 2yusA19 LEU 27 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.82 2yusA19 LEU 27 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 2yusA19 LEU 28 H 0.17 0.65 -0.06 -0.55 8.37 8.59 2yusA19 LEU 28 HA 0.28 -0.03 0.37 -0.75 4.35 4.21 2yusA19 LEU 28 HB2 0.22 0.09 0.22 -0.04 1.64 2.14 2yusA19 LEU 28 HB3 0.28 0.01 -0.07 -0.04 1.64 1.81 2yusA19 LEU 28 HG 0.08 0.12 0.06 -0.04 1.64 1.87 2yusA19 LEU 28 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 2yusA19 LEU 28 HD23 -0.04 0.00 0.04 -0.04 0.89 0.86 2yusA19 LEU 29 H 0.34 0.70 -0.08 -0.55 8.37 8.78 2yusA19 LEU 29 HA 0.22 -0.01 0.34 -0.75 4.35 4.14 2yusA19 LEU 29 HB2 0.53 -0.05 0.08 -0.04 1.64 2.16 2yusA19 LEU 29 HB3 0.30 0.20 0.14 -0.04 1.64 2.23 2yusA19 LEU 29 HG 0.13 -0.02 -0.25 -0.04 1.64 1.46 2yusA19 LEU 29 HD13 0.32 -0.02 -0.01 -0.04 0.93 1.18 2yusA19 LEU 29 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 2yusA19 LEU 30 H 0.14 0.47 -0.24 -0.55 8.37 8.19 2yusA19 LEU 30 HA 0.03 0.02 0.39 -0.75 4.35 4.03 2yusA19 LEU 30 HB2 0.06 0.14 0.17 -0.04 1.64 1.98 2yusA19 LEU 30 HB3 0.03 -0.06 0.01 -0.04 1.64 1.57 2yusA19 LEU 30 HG 0.08 0.17 0.06 -0.04 1.64 1.92 2yusA19 LEU 30 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 2yusA19 LEU 30 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 2yusA19 GLU 31 H 0.06 0.64 -0.04 -0.55 8.60 8.71 2yusA19 GLU 31 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 2yusA19 GLU 31 HB2 0.24 0.16 0.21 -0.04 2.09 2.65 2yusA19 GLU 31 HB3 0.07 -0.08 0.02 -0.04 1.99 1.96 2yusA19 GLU 31 HG2 0.09 0.22 0.04 -0.04 2.34 2.64 2yusA19 GLU 31 HG3 0.13 -0.06 -0.04 -0.04 2.34 2.32 2yusA19 ALA 32 H -0.34 0.70 -0.08 -0.55 8.40 8.13 2yusA19 ALA 32 HA -0.61 -0.06 0.45 -0.75 4.34 3.36 2yusA19 ALA 32 HB3 -0.56 0.04 0.01 -0.04 1.41 0.86 2yusA19 LEU 33 H -0.18 0.61 -0.26 -0.55 8.37 8.00 2yusA19 LEU 33 HA -0.32 0.00 0.14 -0.75 4.35 3.41 2yusA19 LEU 33 HB2 -0.09 0.18 0.19 -0.04 1.64 1.89 2yusA19 LEU 33 HB3 -0.15 -0.07 0.01 -0.04 1.64 1.39 2yusA19 LEU 33 HG -0.14 0.11 -0.01 -0.04 1.64 1.55 2yusA19 LEU 33 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.84 2yusA19 LEU 33 HD23 -0.55 -0.02 0.01 -0.04 0.89 0.29 2yusA19 GLU 34 H -0.20 0.27 -1.03 -0.55 8.60 7.09 2yusA19 GLU 34 HA -0.13 0.08 0.63 -0.75 4.29 4.13 2yusA19 GLU 34 HB2 -0.14 0.32 0.19 -0.04 2.09 2.41 2yusA19 GLU 34 HB3 -0.11 -0.09 -0.00 -0.04 1.99 1.75 2yusA19 GLU 34 HG2 -0.07 -0.04 -0.00 -0.04 2.34 2.19 2yusA19 GLU 34 HG3 -0.07 0.14 -0.02 -0.04 2.34 2.35 2yusA19 MET 35 H -0.33 0.24 0.10 -0.55 8.47 7.93 2yusA19 MET 35 HA -0.21 0.13 0.74 -0.75 4.52 4.43 2yusA19 MET 35 HB2 -0.93 -0.04 0.21 -0.04 2.15 1.35 2yusA19 MET 35 HB3 -0.55 -0.04 0.04 -0.04 2.03 1.45 2yusA19 MET 35 HG2 -0.20 -0.00 0.01 -0.04 2.63 2.40 2yusA19 MET 35 HG3 -0.25 0.05 0.02 -0.04 2.56 2.34 2yusA19 MET 35 HE3 -0.25 0.04 -0.06 -0.04 2.10 1.78 2yusA19 TYR 36 H -0.56 0.43 0.15 -0.55 8.29 7.77 2yusA19 TYR 36 HA -0.16 0.06 0.70 -0.75 4.56 4.41 2yusA19 TYR 36 HB2 -0.21 0.04 0.00 -0.04 3.06 2.85 2yusA19 TYR 36 HB3 -0.15 0.06 0.21 -0.04 2.98 3.05 2yusA19 TYR 36 HD2 -0.10 0.03 -0.13 -0.04 7.15 6.91 2yusA19 TYR 36 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 2yusA19 LYS 37 H -0.20 0.26 -1.04 -0.55 8.42 6.89 2yusA19 LYS 37 HA -0.39 0.09 0.28 -0.75 4.32 3.55 2yusA19 LYS 37 HB2 -0.18 0.33 0.07 -0.04 1.87 2.04 2yusA19 LYS 37 HB3 -0.17 -0.18 0.01 -0.04 1.79 1.41 2yusA19 LYS 37 HG2 -0.21 -0.09 -0.28 -0.04 1.46 0.84 2yusA19 LYS 37 HG3 -0.23 0.04 0.03 -0.04 1.46 1.26 2yusA19 LYS 37 HD2 -0.10 0.08 0.03 -0.04 1.69 1.66 2yusA19 LYS 37 HD3 -0.09 -0.06 -0.01 -0.04 1.68 1.47 2yusA19 LYS 37 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2yusA19 LYS 37 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 2yusA19 ASP 38 H -0.21 0.04 -0.31 -0.55 8.40 7.37 2yusA19 ASP 38 HA -0.42 0.20 0.72 -0.75 4.63 4.38 2yusA19 ASP 38 HB2 -0.03 -0.04 -0.02 -0.04 2.71 2.57 2yusA19 ASP 38 HB3 -0.07 0.05 0.02 -0.04 2.70 2.66 2yusA19 ASP 39 H -0.15 0.01 -0.20 -0.55 8.40 7.51 2yusA19 ASP 39 HA -0.03 0.01 0.42 -0.75 4.63 4.28 2yusA19 ASP 39 HB2 0.03 0.02 0.20 -0.04 2.71 2.93 2yusA19 ASP 39 HB3 -0.11 -0.15 0.19 -0.04 2.70 2.59 2yusA19 TRP 40 H 0.09 0.60 0.49 -0.55 7.97 8.60 2yusA19 TRP 40 HA 0.01 0.15 0.32 -0.75 4.62 4.35 2yusA19 TRP 40 HB2 -0.01 -0.06 0.12 -0.04 3.23 3.24 2yusA19 TRP 40 HB3 0.01 -0.09 0.00 -0.04 3.23 3.11 2yusA19 TRP 40 HD1 -0.02 -0.04 0.17 -0.04 7.22 7.28 2yusA19 TRP 40 HE1 -0.06 -0.04 0.08 -0.04 10.20 10.13 2yusA19 TRP 40 HE3 0.01 -0.10 -0.04 -0.04 7.59 7.42 2yusA19 TRP 40 HZ2 -0.21 -0.01 0.02 -0.04 7.44 7.19 2yusA19 TRP 40 HZ3 -0.05 -0.01 -0.31 -0.04 7.13 6.72 2yusA19 TRP 40 HH2 -0.40 0.03 -0.02 -0.04 7.19 6.75 2yusA19 ASN 41 H 0.13 0.11 -0.17 -0.55 8.53 8.06 2yusA19 ASN 41 HA 0.08 0.03 0.34 -0.75 4.76 4.46 2yusA19 ASN 41 HB2 0.01 0.05 0.04 -0.04 2.88 2.94 2yusA19 ASN 41 HB3 0.04 0.02 0.10 -0.04 2.79 2.91 2yusA19 ASN 41 HD21 -0.05 0.02 -0.16 -0.04 7.03 6.80 2yusA19 ASN 41 HD22 -0.12 0.03 -0.06 -0.04 7.74 7.55 2yusA19 LYS 42 H -0.12 0.16 -0.27 -0.55 8.42 7.64 2yusA19 LYS 42 HA -0.09 0.08 0.57 -0.75 4.32 4.12 2yusA19 LYS 42 HB2 -0.70 0.06 0.11 -0.04 1.87 1.29 2yusA19 LYS 42 HB3 -0.75 0.02 -0.07 -0.04 1.79 0.96 2yusA19 LYS 42 HG2 -0.20 0.00 0.01 -0.04 1.46 1.23 2yusA19 LYS 42 HG3 -0.31 -0.02 -0.01 -0.04 1.46 1.08 2yusA19 LYS 42 HD2 -1.23 0.02 -0.02 -0.04 1.69 0.42 2yusA19 LYS 42 HD3 -0.25 0.01 -0.03 -0.04 1.68 1.38 2yusA19 LYS 42 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 2yusA19 LYS 42 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.77 2yusA19 VAL 43 H -0.02 0.40 -0.09 -0.55 8.24 7.98 2yusA19 VAL 43 HA 0.16 -0.03 0.24 -0.75 4.13 3.75 2yusA19 VAL 43 HB 0.23 0.08 0.11 -0.04 2.12 2.50 2yusA19 VAL 43 HG13 0.23 -0.00 -0.17 -0.04 0.97 0.99 2yusA19 VAL 43 HG23 -0.26 0.03 -0.20 -0.04 0.95 0.47 2yusA19 SER 44 H 0.14 0.25 -0.92 -0.55 8.46 7.38 2yusA19 SER 44 HA 0.18 0.14 0.45 -0.75 4.49 4.50 2yusA19 SER 44 HB2 0.09 0.04 0.04 -0.04 3.95 4.08 2yusA19 SER 44 HB3 0.14 -0.16 -0.10 -0.04 3.93 3.77 2yusA19 GLU 45 H 0.07 0.20 0.13 -0.55 8.60 8.45 2yusA19 GLU 45 HA 0.04 0.05 0.40 -0.75 4.29 4.03 2yusA19 GLU 45 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2yusA19 GLU 45 HB3 0.02 -0.02 0.18 -0.04 1.99 2.12 2yusA19 GLU 45 HG2 -0.01 0.02 0.20 -0.04 2.34 2.51 2yusA19 GLU 45 HG3 0.07 0.08 -0.30 -0.04 2.34 2.15 2yusA19 HIS 46 H 0.19 0.58 -0.33 -0.55 8.41 8.30 2yusA19 HIS 46 HA 0.09 -0.01 0.26 -0.75 4.63 4.22 2yusA19 HIS 46 HB2 0.25 -0.09 -0.10 -0.04 3.26 3.28 2yusA19 HIS 46 HB3 0.16 0.16 -0.06 -0.04 3.20 3.41 2yusA19 HIS 46 HD2 0.11 -0.02 -0.45 -0.04 6.97 6.57 2yusA19 HIS 46 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.63 2yusA19 VAL 47 H 0.22 0.33 -0.39 -0.55 8.24 7.86 2yusA19 VAL 47 HA 0.12 -0.01 0.44 -0.75 4.13 3.93 2yusA19 VAL 47 HB 0.12 0.10 0.19 -0.04 2.12 2.49 2yusA19 VAL 47 HG13 -0.03 -0.07 -0.11 -0.04 0.97 0.71 2yusA19 VAL 47 HG23 0.35 0.06 0.03 -0.04 0.95 1.34 2yusA19 GLY 48 H 0.04 0.47 -0.02 -0.55 8.43 8.37 2yusA19 GLY 48 HA2 -0.01 0.12 0.32 -0.51 4.01 3.93 2yusA19 GLY 48 HA3 -0.04 0.08 0.76 -0.51 4.01 4.30 2yusA19 SER 49 H -0.08 0.17 -0.06 -0.55 8.46 7.94 2yusA19 SER 49 HA -0.03 0.23 0.83 -0.75 4.49 4.76 2yusA19 SER 49 HB2 -0.11 -0.01 0.13 -0.04 3.95 3.91 2yusA19 SER 49 HB3 -0.08 -0.00 0.21 -0.04 3.93 4.02 2yusA19 ARG 50 H -0.01 0.30 -0.44 -0.55 8.46 7.76 2yusA19 ARG 50 HA -0.01 0.10 0.88 -0.75 4.34 4.55 2yusA19 ARG 50 HB2 0.05 0.02 0.06 -0.04 1.90 1.98 2yusA19 ARG 50 HB3 0.18 0.02 -0.04 -0.04 1.80 1.92 2yusA19 ARG 50 HG2 -0.35 -0.08 -0.51 -0.04 1.67 0.69 2yusA19 ARG 50 HG3 -0.80 -0.01 -0.10 -0.04 1.67 0.72 2yusA19 ARG 50 HD2 -0.26 -0.02 -0.06 -0.04 3.22 2.85 2yusA19 ARG 50 HD3 -0.12 0.00 0.12 -0.04 3.22 3.19 2yusA19 THR 51 H 0.06 0.12 0.07 -0.55 8.28 7.97 2yusA19 THR 51 HA 0.07 0.16 0.40 -0.75 4.39 4.26 2yusA19 THR 51 HB 0.04 -0.06 0.14 -0.04 4.32 4.40 2yusA19 THR 51 HG23 0.03 0.04 0.02 -0.04 1.22 1.26 2yusA19 GLN 52 H 0.07 0.15 0.13 -0.55 8.47 8.28 2yusA19 GLN 52 HA 0.22 0.19 0.31 -0.75 4.36 4.33 2yusA19 GLN 52 HB2 0.03 -0.10 0.12 -0.04 2.15 2.16 2yusA19 GLN 52 HB3 0.09 0.04 -0.07 -0.04 2.02 2.04 2yusA19 GLN 52 HG2 0.12 -0.06 -0.17 -0.04 2.40 2.24 2yusA19 GLN 52 HG3 0.16 0.29 -0.09 -0.04 2.39 2.71 2yusA19 GLN 52 HE21 0.06 0.23 0.17 -0.04 6.97 7.39 2yusA19 GLN 52 HE22 0.04 -0.01 0.08 -0.04 7.69 7.76 2yusA19 ASP 53 H -0.01 0.08 -0.08 -0.55 8.40 7.84 2yusA19 ASP 53 HA -0.19 0.11 0.33 -0.75 4.63 4.13 2yusA19 ASP 53 HB2 -0.00 -0.11 0.08 -0.04 2.71 2.64 2yusA19 ASP 53 HB3 -0.05 0.09 0.01 -0.04 2.70 2.70 2yusA19 GLU 54 H 0.07 0.03 -0.21 -0.55 8.60 7.95 2yusA19 GLU 54 HA 0.15 0.03 0.31 -0.75 4.29 4.03 2yusA19 GLU 54 HB2 0.21 0.07 0.02 -0.04 2.09 2.35 2yusA19 GLU 54 HB3 0.37 0.06 -0.02 -0.04 1.99 2.36 2yusA19 GLU 54 HG2 0.09 -0.08 0.06 -0.04 2.34 2.37 2yusA19 GLU 54 HG3 0.09 -0.03 0.07 -0.04 2.34 2.43 2yusA19 CYS 55 H 0.26 0.48 -0.41 -0.55 8.50 8.29 2yusA19 CYS 55 HA 0.52 -0.05 0.28 -0.75 4.58 4.58 2yusA19 CYS 55 HB2 0.40 0.24 0.08 -0.04 2.97 3.64 2yusA19 CYS 55 HB3 0.50 -0.02 -0.08 -0.04 2.97 3.33 2yusA19 ILE 56 H -0.03 0.51 -0.19 -0.55 8.25 7.99 2yusA19 ILE 56 HA 0.04 0.04 0.44 -0.75 4.18 3.95 2yusA19 ILE 56 HB -0.35 0.06 0.17 -0.04 1.89 1.73 2yusA19 ILE 56 HG12 -3.34 0.01 0.02 -0.04 1.49 -1.87 2yusA19 ILE 56 HG13 -1.37 0.09 0.04 -0.04 1.21 -0.06 2yusA19 ILE 56 HG23 -0.28 -0.02 -0.08 -0.04 0.93 0.51 2yusA19 ILE 56 HD13 -0.96 -0.06 -0.10 -0.04 0.88 -0.28 2yusA19 LEU 57 H 0.00 0.46 -0.06 -0.55 8.37 8.22 2yusA19 LEU 57 HA -0.00 0.02 0.37 -0.75 4.35 3.98 2yusA19 LEU 57 HB2 0.07 0.09 0.18 -0.04 1.64 1.95 2yusA19 LEU 57 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.59 2yusA19 LEU 57 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 2yusA19 LEU 57 HD13 -0.01 0.05 -0.18 -0.04 0.93 0.75 2yusA19 LEU 57 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2yusA19 HIS 58 H 0.02 0.57 -0.02 -0.55 8.41 8.44 2yusA19 HIS 58 HA -0.42 -0.02 0.29 -0.75 4.63 3.73 2yusA19 HIS 58 HB2 -1.58 -0.06 0.01 -0.04 3.26 1.59 2yusA19 HIS 58 HB3 -1.02 0.13 0.04 -0.04 3.20 2.30 2yusA19 HIS 58 HD2 -0.63 -0.01 0.01 -0.04 6.97 6.29 2yusA19 HIS 58 HE1 -0.04 -0.07 -0.05 -0.04 7.75 7.55 2yusA19 PHE 59 H -0.02 0.39 -0.45 -0.55 8.34 7.71 2yusA19 PHE 59 HA -0.41 -0.04 0.36 -0.75 4.62 3.78 2yusA19 PHE 59 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.11 2yusA19 PHE 59 HB3 0.05 0.16 0.21 -0.04 3.06 3.44 2yusA19 PHE 59 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.19 2yusA19 PHE 59 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.24 2yusA19 PHE 59 HZ 0.01 -0.04 -0.08 -0.04 7.32 7.17 2yusA19 LEU 60 H 0.13 0.59 -0.00 -0.55 8.37 8.55 2yusA19 LEU 60 HA -0.23 -0.04 0.31 -0.75 4.35 3.63 2yusA19 LEU 60 HB2 -0.04 0.16 0.16 -0.04 1.64 1.89 2yusA19 LEU 60 HB3 -0.05 -0.07 0.00 -0.04 1.64 1.49 2yusA19 LEU 60 HG 0.18 0.23 0.10 -0.04 1.64 2.10 2yusA19 LEU 60 HD13 -0.00 -0.06 -0.08 -0.04 0.93 0.75 2yusA19 LEU 60 HD23 0.10 -0.03 0.01 -0.04 0.89 0.93 2yusA19 ARG 61 H -0.19 0.29 -0.49 -0.55 8.46 7.52 2yusA19 ARG 61 HA -0.12 -0.07 0.34 -0.75 4.34 3.73 2yusA19 ARG 61 HB2 -0.19 0.32 0.14 -0.04 1.90 2.13 2yusA19 ARG 61 HB3 -0.11 -0.09 -0.05 -0.04 1.80 1.51 2yusA19 ARG 61 HG2 -0.04 -0.10 -0.02 -0.04 1.67 1.47 2yusA19 ARG 61 HG3 -0.06 -0.04 -0.00 -0.04 1.67 1.53 2yusA19 ARG 61 HD2 -0.10 0.21 -0.03 -0.04 3.22 3.26 2yusA19 ARG 61 HD3 -0.03 -0.15 -0.12 -0.04 3.22 2.88 2yusA19 LEU 62 H -0.39 0.29 -0.08 -0.55 8.37 7.65 2yusA19 LEU 62 HA -0.20 -0.11 0.31 -0.75 4.35 3.60 2yusA19 LEU 62 HB2 -0.57 0.09 -0.03 -0.04 1.64 1.09 2yusA19 LEU 62 HB3 -0.25 -0.07 0.02 -0.04 1.64 1.30 2yusA19 LEU 62 HG -0.51 0.17 0.23 -0.04 1.64 1.48 2yusA19 LEU 62 HD13 -0.16 -0.04 -0.01 -0.04 0.93 0.68 2yusA19 LEU 62 HD23 -0.26 -0.05 0.01 -0.04 0.89 0.55 2yusA19 PRO 63 HA -0.10 0.07 0.50 -0.51 4.44 4.40 2yusA19 PRO 63 HB2 -0.08 0.08 0.01 -0.04 2.28 2.25 2yusA19 PRO 63 HB3 -0.07 -0.05 0.10 -0.04 2.02 1.96 2yusA19 PRO 63 HG2 -0.09 0.00 0.16 -0.04 2.03 2.05 2yusA19 PRO 63 HG3 -0.07 0.00 0.10 -0.04 2.03 2.02 2yusA19 PRO 63 HD2 -0.13 0.03 0.20 -0.04 3.68 3.74 2yusA19 PRO 63 HD3 -0.10 0.10 0.16 -0.04 3.65 3.77 2yusA19 ILE 64 H -0.10 0.21 0.19 -0.55 8.25 8.01 2yusA19 ILE 64 HA -0.09 0.08 0.72 -0.75 4.18 4.14 2yusA19 ILE 64 HB -0.12 0.13 0.03 -0.04 1.89 1.89 2yusA19 ILE 64 HG12 -0.03 -0.01 -0.27 -0.04 1.49 1.14 2yusA19 ILE 64 HG13 -0.02 -0.04 -0.02 -0.04 1.21 1.08 2yusA19 ILE 64 HG23 -0.06 -0.00 0.11 -0.04 0.93 0.94 2yusA19 ILE 64 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2yusA19 GLU 65 H -0.04 0.18 0.11 -0.55 8.60 8.31 2yusA19 GLU 65 HA -0.03 0.01 0.27 -0.75 4.29 3.78 2yusA19 GLU 65 HB2 -0.02 -0.05 -0.08 -0.04 2.09 1.90 2yusA19 GLU 65 HB3 -0.02 0.11 0.08 -0.04 1.99 2.12 2yusA19 GLU 65 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.32 2yusA19 GLU 65 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 2yusA19 ASP 66 H -0.06 0.18 -0.45 -0.55 8.40 7.52 2yusA19 ASP 66 HA -0.03 0.19 0.75 -0.75 4.63 4.78 2yusA19 ASP 66 HB2 -0.03 0.19 -0.25 -0.04 2.71 2.57 2yusA19 ASP 66 HB3 -0.05 -0.09 -0.19 -0.04 2.70 2.33 2yusA19 PRO 67 HA -0.25 0.15 0.48 -0.51 4.44 4.31 2yusA19 PRO 67 HB2 -0.22 0.02 -0.01 -0.04 2.28 2.03 2yusA19 PRO 67 HB3 -0.10 0.21 0.07 -0.04 2.02 2.16 2yusA19 PRO 67 HG2 0.12 -0.07 0.12 -0.04 2.03 2.16 2yusA19 PRO 67 HG3 0.05 0.05 0.05 -0.04 2.03 2.14 2yusA19 PRO 67 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 2yusA19 PRO 67 HD3 -0.02 0.19 0.07 -0.04 3.65 3.84 2yusA19 TYR 68 H 0.05 0.14 -0.10 -0.55 8.29 7.84 2yusA19 TYR 68 HA -0.01 0.21 0.82 -0.75 4.56 4.82 2yusA19 TYR 68 HB2 -0.01 -0.04 0.16 -0.04 3.06 3.13 2yusA19 TYR 68 HB3 -0.01 0.07 0.05 -0.04 2.98 3.05 2yusA19 TYR 68 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.01 2yusA19 TYR 68 HE2 -0.00 -0.02 -0.04 -0.04 6.85 6.74 2yusA19 LEU 69 H 0.00 0.26 -0.10 -0.55 8.37 7.99 2yusA19 LEU 69 HA 0.02 0.04 0.50 -0.75 4.35 4.16 2yusA19 LEU 69 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 2yusA19 LEU 69 HB3 -0.02 0.01 0.13 -0.04 1.64 1.73 2yusA19 LEU 69 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 2yusA19 LEU 69 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2yusA19 LEU 69 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 2yusA19 GLU 70 H 0.03 0.20 0.24 -0.55 8.60 8.52 2yusA19 GLU 70 HA 0.02 0.01 0.30 -0.75 4.29 3.86 2yusA19 GLU 70 HB2 0.01 -0.03 0.17 -0.04 2.09 2.19 2yusA19 GLU 70 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.93 2yusA19 GLU 70 HG2 0.00 -0.04 -0.45 -0.04 2.34 1.80 2yusA19 GLU 70 HG3 0.01 0.17 0.05 -0.04 2.34 2.53 2yusA19 ASN 71 H 0.07 0.20 -0.63 -0.55 8.53 7.61 2yusA19 ASN 71 HA 0.03 0.13 0.93 -0.75 4.76 5.10 2yusA19 ASN 71 HB2 0.09 0.10 -0.22 -0.04 2.88 2.81 2yusA19 ASN 71 HB3 0.19 -0.04 -0.08 -0.04 2.79 2.82 2yusA19 ASN 71 HD21 0.05 0.05 -0.02 -0.04 7.03 7.07 2yusA19 ASN 71 HD22 0.05 -0.04 0.04 -0.04 7.74 7.75 2yusA19 SER 72 H 0.01 0.14 0.13 -0.55 8.46 8.19 2yusA19 SER 72 HA -0.05 0.18 0.73 -0.75 4.49 4.59 2yusA19 SER 72 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.92 2yusA19 SER 72 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2yusA19 ASP 73 H -0.08 0.21 0.10 -0.55 8.40 8.08 2yusA19 ASP 73 HA -0.05 0.11 0.91 -0.75 4.63 4.84 2yusA19 ASP 73 HB2 -0.17 0.07 -0.07 -0.04 2.71 2.50 2yusA19 ASP 73 HB3 -0.20 0.01 0.07 -0.04 2.70 2.55 2yusA19 SER 74 H -0.02 0.10 0.11 -0.55 8.46 8.10 2yusA19 SER 74 HA -0.03 0.23 0.94 -0.75 4.49 4.88 2yusA19 SER 74 HB2 -0.01 0.01 0.14 -0.04 3.95 4.04 2yusA19 SER 74 HB3 -0.01 0.02 0.00 -0.04 3.93 3.89 2yusA19 GLY 75 H -0.01 0.06 0.20 -0.55 8.43 8.13 2yusA19 GLY 75 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 2yusA19 GLY 75 HA3 -0.01 0.28 0.97 -0.51 4.01 4.74 2yusA19 PRO 76 HA 0.00 0.09 0.36 -0.51 4.44 4.38 2yusA19 PRO 76 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 2yusA19 PRO 76 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2yusA19 PRO 76 HG2 -0.00 0.05 -0.02 -0.04 2.03 2.02 2yusA19 PRO 76 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2yusA19 PRO 76 HD2 -0.00 0.19 0.24 -0.04 3.68 4.06 2yusA19 PRO 76 HD3 -0.00 0.11 0.17 -0.04 3.65 3.89 2yusA19 SER 77 H -0.00 -0.02 -0.97 -0.55 8.46 6.92 2yusA19 SER 77 HA -0.00 -0.02 0.25 -0.75 4.49 3.97 2yusA19 SER 77 HB2 -0.00 -0.02 -0.09 -0.04 3.95 3.80 2yusA19 SER 77 HB3 -0.00 0.02 -0.11 -0.04 3.93 3.80 2yusA19 SER 78 H -0.00 0.06 0.20 -0.55 8.46 8.18 2yusA19 SER 78 HA 0.00 0.11 0.86 -0.75 4.49 4.71 2yusA19 SER 78 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2yusA19 SER 78 HB3 0.00 -0.07 0.02 -0.04 3.93 3.84 2yusA19 GLY 79 H 0.00 0.13 0.07 -0.55 8.43 8.08 2yusA19 GLY 79 HA2 -0.00 0.16 0.35 -0.51 4.01 4.01 2yusA19 GLY 79 HA3 0.00 0.05 0.18 -0.51 4.01 3.73