============================================================================= 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 -3.513 -7.276 1.071 -99.200 -91.000 TRP6 21 1.020 -3.942 -5.026 0.504 -99.200 -91.000 TYR 36 0.840 -7.791 9.629 -2.787 -99.200 -91.000 TRP 40 1.040 -3.578 6.468 6.184 -99.200 -91.000 TRP6 40 1.020 -2.537 4.635 5.123 -99.200 -91.000 HIS 46 0.900 -7.357 4.515 -5.871 -99.200 -91.000 HIS 58 0.900 -0.787 -5.179 0.445 -99.200 -91.000 PHE 59 1.000 3.730 2.138 2.977 -99.200 -91.000 TYR 68 0.840 11.506 6.134 -4.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yusA20 GLY 1 HA2 -0.00 -0.00 0.19 -0.51 4.01 3.68 2yusA20 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2yusA20 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.10 2yusA20 SER 2 HA 0.00 0.18 0.79 -0.75 4.49 4.71 2yusA20 SER 2 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 2yusA20 SER 2 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 2yusA20 SER 3 H 0.01 0.01 0.09 -0.55 8.46 8.03 2yusA20 SER 3 HA 0.02 -0.07 0.33 -0.75 4.49 4.01 2yusA20 SER 3 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 2yusA20 SER 3 HB3 0.02 0.06 0.05 -0.04 3.93 4.02 2yusA20 GLY 4 H 0.01 0.02 0.10 -0.55 8.43 8.02 2yusA20 GLY 4 HA2 0.01 -0.06 0.35 -0.51 4.01 3.81 2yusA20 GLY 4 HA3 0.01 0.24 0.45 -0.51 4.01 4.20 2yusA20 SER 5 H 0.01 0.15 0.09 -0.55 8.46 8.16 2yusA20 SER 5 HA 0.01 -0.07 0.39 -0.75 4.49 4.07 2yusA20 SER 5 HB2 0.01 -0.00 0.13 -0.04 3.95 4.05 2yusA20 SER 5 HB3 0.01 0.05 0.16 -0.04 3.93 4.11 2yusA20 SER 6 H 0.01 -0.00 0.30 -0.55 8.46 8.22 2yusA20 SER 6 HA 0.00 0.24 0.86 -0.75 4.49 4.84 2yusA20 SER 6 HB2 0.01 0.21 0.11 -0.04 3.95 4.24 2yusA20 SER 6 HB3 0.01 -0.25 0.16 -0.04 3.93 3.80 2yusA20 GLY 7 H 0.01 -0.01 0.04 -0.55 8.43 7.92 2yusA20 GLY 7 HA2 0.00 0.09 0.29 -0.51 4.01 3.88 2yusA20 GLY 7 HA3 0.00 0.19 0.62 -0.51 4.01 4.31 2yusA20 THR 8 H 0.00 0.18 0.03 -0.55 8.28 7.94 2yusA20 THR 8 HA 0.00 0.11 0.35 -0.75 4.39 4.10 2yusA20 THR 8 HB 0.00 -0.09 0.13 -0.04 4.32 4.32 2yusA20 THR 8 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 2yusA20 LEU 9 H 0.01 -0.02 -0.17 -0.55 8.37 7.64 2yusA20 LEU 9 HA 0.01 0.00 0.23 -0.75 4.35 3.83 2yusA20 LEU 9 HB2 0.01 -0.05 -0.18 -0.04 1.64 1.38 2yusA20 LEU 9 HB3 0.01 0.17 0.07 -0.04 1.64 1.85 2yusA20 LEU 9 HG 0.01 0.01 0.04 -0.04 1.64 1.65 2yusA20 LEU 9 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 2yusA20 LEU 9 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2yusA20 ALA 10 H 0.01 -0.05 -0.37 -0.55 8.40 7.44 2yusA20 ALA 10 HA 0.00 0.11 0.45 -0.75 4.34 4.15 2yusA20 ALA 10 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 2yusA20 LYS 11 H 0.00 0.34 0.27 -0.55 8.42 8.48 2yusA20 LYS 11 HA 0.01 -0.00 0.41 -0.75 4.32 3.98 2yusA20 LYS 11 HB2 0.01 0.14 -0.42 -0.04 1.87 1.56 2yusA20 LYS 11 HB3 0.01 0.00 -0.20 -0.04 1.79 1.55 2yusA20 LYS 11 HG2 0.01 -0.05 0.11 -0.04 1.46 1.49 2yusA20 LYS 11 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2yusA20 LYS 11 HD2 0.01 0.15 -0.47 -0.04 1.69 1.34 2yusA20 LYS 11 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2yusA20 LYS 11 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 2yusA20 LYS 11 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.79 2yusA20 SER 12 H 0.01 0.12 0.08 -0.55 8.46 8.12 2yusA20 SER 12 HA 0.00 -0.00 0.39 -0.75 4.49 4.12 2yusA20 SER 12 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2yusA20 SER 12 HB3 0.00 -0.02 0.11 -0.04 3.93 3.99 2yusA20 LYS 13 H 0.00 0.07 0.28 -0.55 8.42 8.23 2yusA20 LYS 13 HA 0.00 0.03 0.41 -0.75 4.32 4.01 2yusA20 LYS 13 HB2 0.00 -0.05 0.18 -0.04 1.87 1.96 2yusA20 LYS 13 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 2yusA20 LYS 13 HG2 0.00 0.08 0.20 -0.04 1.46 1.71 2yusA20 LYS 13 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 2yusA20 LYS 13 HD2 0.00 0.00 0.08 -0.04 1.69 1.74 2yusA20 LYS 13 HD3 0.00 0.04 0.07 -0.04 1.68 1.75 2yusA20 LYS 13 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2yusA20 LYS 13 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2yusA20 GLY 14 H 0.00 0.14 0.23 -0.55 8.43 8.26 2yusA20 GLY 14 HA2 -0.00 0.17 0.99 -0.51 4.01 4.65 2yusA20 GLY 14 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 2yusA20 ALA 15 H -0.01 0.24 0.08 -0.55 8.40 8.17 2yusA20 ALA 15 HA -0.01 0.20 0.90 -0.75 4.34 4.69 2yusA20 ALA 15 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2yusA20 SER 16 H -0.01 0.18 -0.37 -0.55 8.46 7.71 2yusA20 SER 16 HA -0.03 0.20 0.53 -0.75 4.49 4.44 2yusA20 SER 16 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.87 2yusA20 SER 16 HB3 -0.05 0.09 0.11 -0.04 3.93 4.05 2yusA20 ALA 17 H -0.02 0.35 -0.82 -0.55 8.40 7.37 2yusA20 ALA 17 HA -0.02 0.02 0.22 -0.75 4.34 3.81 2yusA20 ALA 17 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.32 2yusA20 GLY 18 H -0.01 -0.07 -0.43 -0.55 8.43 7.37 2yusA20 GLY 18 HA2 -0.00 -0.04 0.25 -0.51 4.01 3.71 2yusA20 GLY 18 HA3 -0.01 0.11 0.38 -0.51 4.01 3.99 2yusA20 ARG 19 H -0.00 -0.01 -0.04 -0.55 8.46 7.85 2yusA20 ARG 19 HA -0.05 0.09 0.31 -0.75 4.34 3.94 2yusA20 ARG 19 HB2 0.04 -0.01 0.17 -0.04 1.90 2.05 2yusA20 ARG 19 HB3 0.05 0.01 0.04 -0.04 1.80 1.86 2yusA20 ARG 19 HG2 -0.01 0.06 0.04 -0.04 1.67 1.71 2yusA20 ARG 19 HG3 0.00 -0.11 0.06 -0.04 1.67 1.58 2yusA20 ARG 19 HD2 0.05 0.02 0.02 -0.04 3.22 3.26 2yusA20 ARG 19 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2yusA20 GLU 20 H -0.07 0.29 0.31 -0.55 8.60 8.58 2yusA20 GLU 20 HA 0.14 0.02 0.71 -0.75 4.29 4.41 2yusA20 GLU 20 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 2yusA20 GLU 20 HB3 0.07 -0.01 0.00 -0.04 1.99 2.01 2yusA20 GLU 20 HG2 0.06 0.14 -0.10 -0.04 2.34 2.40 2yusA20 GLU 20 HG3 0.02 -0.01 -0.69 -0.04 2.34 1.62 2yusA20 TRP 21 H 0.39 0.14 0.12 -0.55 7.97 8.07 2yusA20 TRP 21 HA -0.09 0.08 0.64 -0.75 4.62 4.49 2yusA20 TRP 21 HB2 0.01 0.04 0.10 -0.04 3.23 3.34 2yusA20 TRP 21 HB3 -0.17 -0.02 -0.01 -0.04 3.23 2.99 2yusA20 TRP 21 HD1 -0.07 -0.01 -0.05 -0.04 7.22 7.06 2yusA20 TRP 21 HE1 -0.06 -0.01 -0.07 -0.04 10.20 10.01 2yusA20 TRP 21 HE3 -0.34 -0.09 -0.12 -0.04 7.59 7.00 2yusA20 TRP 21 HZ2 0.01 -0.06 -0.30 -0.04 7.44 7.05 2yusA20 TRP 21 HZ3 0.06 0.04 -0.20 -0.04 7.13 6.99 2yusA20 TRP 21 HH2 0.10 -0.01 -0.10 -0.04 7.19 7.14 2yusA20 THR 22 H 0.09 0.10 0.25 -0.55 8.28 8.17 2yusA20 THR 22 HA 0.11 0.30 0.95 -0.75 4.39 5.01 2yusA20 THR 22 HB 0.04 -0.03 0.15 -0.04 4.32 4.43 2yusA20 THR 22 HG23 0.01 0.07 -0.15 -0.04 1.22 1.11 2yusA20 GLU 23 H 0.08 0.26 0.16 -0.55 8.60 8.56 2yusA20 GLU 23 HA 0.12 0.09 0.33 -0.75 4.29 4.07 2yusA20 GLU 23 HB2 0.06 0.06 0.05 -0.04 2.09 2.22 2yusA20 GLU 23 HB3 0.06 0.07 0.14 -0.04 1.99 2.22 2yusA20 GLU 23 HG2 0.05 -0.02 0.12 -0.04 2.34 2.44 2yusA20 GLU 23 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.29 2yusA20 GLN 24 H 0.06 0.02 -0.47 -0.55 8.47 7.53 2yusA20 GLN 24 HA 0.05 0.11 0.41 -0.75 4.36 4.17 2yusA20 GLN 24 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 2yusA20 GLN 24 HB3 0.01 -0.04 0.07 -0.04 2.02 2.01 2yusA20 GLN 24 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 2yusA20 GLN 24 HG3 0.01 0.04 -0.06 -0.04 2.39 2.33 2yusA20 GLN 24 HE21 -0.01 0.04 0.01 -0.04 6.97 6.96 2yusA20 GLN 24 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2yusA20 GLU 25 H 0.07 0.09 -0.03 -0.55 8.60 8.19 2yusA20 GLU 25 HA 0.07 0.12 0.46 -0.75 4.29 4.19 2yusA20 GLU 25 HB2 0.20 -0.07 0.21 -0.04 2.09 2.39 2yusA20 GLU 25 HB3 -0.08 0.03 0.00 -0.04 1.99 1.90 2yusA20 GLU 25 HG2 -0.09 -0.07 0.13 -0.04 2.34 2.27 2yusA20 GLU 25 HG3 -0.41 0.06 0.08 -0.04 2.34 2.03 2yusA20 THR 26 H 0.34 0.48 -0.06 -0.55 8.28 8.48 2yusA20 THR 26 HA 0.46 0.03 0.27 -0.75 4.39 4.40 2yusA20 THR 26 HB 0.18 0.06 0.03 -0.04 4.32 4.55 2yusA20 THR 26 HG23 0.11 0.01 -0.09 -0.04 1.22 1.21 2yusA20 LEU 27 H 0.15 0.45 -0.30 -0.55 8.37 8.12 2yusA20 LEU 27 HA 0.10 0.02 0.37 -0.75 4.35 4.09 2yusA20 LEU 27 HB2 0.08 0.14 0.14 -0.04 1.64 1.96 2yusA20 LEU 27 HB3 0.07 -0.04 0.03 -0.04 1.64 1.65 2yusA20 LEU 27 HG 0.09 0.09 0.13 -0.04 1.64 1.90 2yusA20 LEU 27 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2yusA20 LEU 27 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2yusA20 LEU 28 H 0.13 0.40 -0.14 -0.55 8.37 8.22 2yusA20 LEU 28 HA 0.13 -0.01 0.39 -0.75 4.35 4.10 2yusA20 LEU 28 HB2 0.12 0.09 0.28 -0.04 1.64 2.10 2yusA20 LEU 28 HB3 0.06 -0.04 -0.05 -0.04 1.64 1.57 2yusA20 LEU 28 HG 0.02 0.09 0.14 -0.04 1.64 1.84 2yusA20 LEU 28 HD13 -0.04 -0.04 0.08 -0.04 0.93 0.90 2yusA20 LEU 28 HD23 -0.19 -0.01 0.05 -0.04 0.89 0.69 2yusA20 LEU 29 H 0.29 0.69 -0.10 -0.55 8.37 8.71 2yusA20 LEU 29 HA 0.28 -0.02 0.29 -0.75 4.35 4.14 2yusA20 LEU 29 HB2 0.53 -0.08 -0.00 -0.04 1.64 2.05 2yusA20 LEU 29 HB3 0.32 0.20 0.09 -0.04 1.64 2.20 2yusA20 LEU 29 HG 0.20 0.02 -0.33 -0.04 1.64 1.49 2yusA20 LEU 29 HD13 0.36 -0.02 -0.09 -0.04 0.93 1.14 2yusA20 LEU 29 HD23 0.17 0.00 -0.11 -0.04 0.89 0.92 2yusA20 LEU 30 H 0.16 0.51 -0.23 -0.55 8.37 8.27 2yusA20 LEU 30 HA 0.07 0.03 0.38 -0.75 4.35 4.08 2yusA20 LEU 30 HB2 0.09 0.13 0.16 -0.04 1.64 1.98 2yusA20 LEU 30 HB3 0.06 -0.03 -0.06 -0.04 1.64 1.57 2yusA20 LEU 30 HG 0.11 0.01 -0.01 -0.04 1.64 1.71 2yusA20 LEU 30 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.88 2yusA20 LEU 30 HD23 0.11 0.00 -0.03 -0.04 0.89 0.93 2yusA20 GLU 31 H 0.12 0.59 -0.15 -0.55 8.60 8.61 2yusA20 GLU 31 HA -0.00 0.01 0.39 -0.75 4.29 3.93 2yusA20 GLU 31 HB2 0.33 0.20 0.25 -0.04 2.09 2.83 2yusA20 GLU 31 HB3 0.22 -0.09 0.00 -0.04 1.99 2.08 2yusA20 GLU 31 HG2 0.09 0.21 0.02 -0.04 2.34 2.62 2yusA20 GLU 31 HG3 0.12 -0.06 -0.04 -0.04 2.34 2.32 2yusA20 ALA 32 H 0.04 0.69 -0.08 -0.55 8.40 8.50 2yusA20 ALA 32 HA -0.68 -0.04 0.48 -0.75 4.34 3.34 2yusA20 ALA 32 HB3 -0.07 0.04 0.00 -0.04 1.41 1.34 2yusA20 LEU 33 H -0.09 0.50 -0.37 -0.55 8.37 7.87 2yusA20 LEU 33 HA -0.30 0.01 0.20 -0.75 4.35 3.50 2yusA20 LEU 33 HB2 -0.06 0.13 0.18 -0.04 1.64 1.85 2yusA20 LEU 33 HB3 -0.14 -0.06 0.04 -0.04 1.64 1.44 2yusA20 LEU 33 HG -0.12 0.08 -0.03 -0.04 1.64 1.52 2yusA20 LEU 33 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 2yusA20 LEU 33 HD23 -0.58 -0.03 0.01 -0.04 0.89 0.25 2yusA20 GLU 34 H -0.19 0.24 -0.93 -0.55 8.60 7.17 2yusA20 GLU 34 HA -0.12 0.13 0.73 -0.75 4.29 4.28 2yusA20 GLU 34 HB2 -0.13 0.26 0.15 -0.04 2.09 2.33 2yusA20 GLU 34 HB3 -0.11 -0.08 0.01 -0.04 1.99 1.77 2yusA20 GLU 34 HG2 -0.05 -0.01 0.00 -0.04 2.34 2.24 2yusA20 GLU 34 HG3 -0.05 0.15 -0.05 -0.04 2.34 2.34 2yusA20 MET 35 H -0.35 0.19 -0.00 -0.55 8.47 7.77 2yusA20 MET 35 HA -0.23 0.18 0.85 -0.75 4.52 4.56 2yusA20 MET 35 HB2 -1.01 -0.04 0.20 -0.04 2.15 1.26 2yusA20 MET 35 HB3 -0.62 -0.04 0.04 -0.04 2.03 1.37 2yusA20 MET 35 HG2 -0.23 0.01 -0.02 -0.04 2.63 2.35 2yusA20 MET 35 HG3 -0.31 0.09 -0.00 -0.04 2.56 2.30 2yusA20 MET 35 HE3 -0.46 -0.00 -0.04 -0.04 2.10 1.55 2yusA20 TYR 36 H -0.55 0.46 0.20 -0.55 8.29 7.85 2yusA20 TYR 36 HA -0.16 0.07 0.76 -0.75 4.56 4.48 2yusA20 TYR 36 HB2 -0.20 0.04 0.04 -0.04 3.06 2.90 2yusA20 TYR 36 HB3 -0.15 0.04 0.22 -0.04 2.98 3.05 2yusA20 TYR 36 HD2 -0.11 0.04 -0.14 -0.04 7.15 6.89 2yusA20 TYR 36 HE2 -0.05 0.03 -0.05 -0.04 6.85 6.74 2yusA20 LYS 37 H -0.19 0.22 -0.90 -0.55 8.42 6.98 2yusA20 LYS 37 HA -0.40 0.07 0.25 -0.75 4.32 3.49 2yusA20 LYS 37 HB2 -0.20 -0.04 -0.04 -0.04 1.87 1.54 2yusA20 LYS 37 HB3 -0.18 0.39 0.02 -0.04 1.79 1.99 2yusA20 LYS 37 HG2 -0.13 -0.01 -0.12 -0.04 1.46 1.15 2yusA20 LYS 37 HG3 -0.12 -0.11 -0.03 -0.04 1.46 1.16 2yusA20 LYS 37 HD2 -0.07 -0.07 -0.01 -0.04 1.69 1.50 2yusA20 LYS 37 HD3 -0.08 0.01 -0.00 -0.04 1.68 1.56 2yusA20 LYS 37 HE2 -0.11 0.16 -0.05 -0.04 2.99 2.95 2yusA20 LYS 37 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.83 2yusA20 ASP 38 H -0.19 0.05 -0.28 -0.55 8.40 7.44 2yusA20 ASP 38 HA -0.28 0.18 0.64 -0.75 4.63 4.41 2yusA20 ASP 38 HB2 0.01 -0.01 0.02 -0.04 2.71 2.68 2yusA20 ASP 38 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 2yusA20 ASP 39 H -0.12 0.02 -0.19 -0.55 8.40 7.57 2yusA20 ASP 39 HA -0.00 0.01 0.43 -0.75 4.63 4.31 2yusA20 ASP 39 HB2 0.03 0.03 0.21 -0.04 2.71 2.93 2yusA20 ASP 39 HB3 -0.10 -0.15 0.20 -0.04 2.70 2.60 2yusA20 TRP 40 H 0.16 0.61 0.50 -0.55 7.97 8.69 2yusA20 TRP 40 HA 0.03 0.14 0.34 -0.75 4.62 4.38 2yusA20 TRP 40 HB2 0.01 -0.04 0.13 -0.04 3.23 3.29 2yusA20 TRP 40 HB3 0.02 -0.11 0.04 -0.04 3.23 3.15 2yusA20 TRP 40 HD1 -0.00 -0.01 0.19 -0.04 7.22 7.35 2yusA20 TRP 40 HE1 -0.03 -0.04 0.08 -0.04 10.20 10.17 2yusA20 TRP 40 HE3 0.05 -0.14 -0.02 -0.04 7.59 7.43 2yusA20 TRP 40 HZ2 -0.14 -0.00 0.02 -0.04 7.44 7.27 2yusA20 TRP 40 HZ3 0.03 -0.04 -0.24 -0.04 7.13 6.84 2yusA20 TRP 40 HH2 -0.20 0.04 -0.02 -0.04 7.19 6.97 2yusA20 ASN 41 H 0.13 0.10 -0.25 -0.55 8.53 7.97 2yusA20 ASN 41 HA 0.08 0.04 0.35 -0.75 4.76 4.48 2yusA20 ASN 41 HB2 0.01 0.05 0.04 -0.04 2.88 2.94 2yusA20 ASN 41 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 2yusA20 ASN 41 HD21 -0.05 0.03 -0.15 -0.04 7.03 6.81 2yusA20 ASN 41 HD22 -0.13 0.02 -0.05 -0.04 7.74 7.55 2yusA20 LYS 42 H -0.11 0.18 -0.21 -0.55 8.42 7.73 2yusA20 LYS 42 HA -0.09 0.11 0.57 -0.75 4.32 4.15 2yusA20 LYS 42 HB2 -0.71 0.06 0.12 -0.04 1.87 1.30 2yusA20 LYS 42 HB3 -0.75 0.02 -0.04 -0.04 1.79 0.98 2yusA20 LYS 42 HG2 -0.21 0.01 0.02 -0.04 1.46 1.24 2yusA20 LYS 42 HG3 -0.32 -0.02 0.00 -0.04 1.46 1.08 2yusA20 LYS 42 HD2 -0.66 0.01 -0.01 -0.04 1.69 0.98 2yusA20 LYS 42 HD3 -0.21 0.02 -0.01 -0.04 1.68 1.44 2yusA20 LYS 42 HE2 -0.32 -0.02 -0.00 -0.04 2.99 2.61 2yusA20 LYS 42 HE3 -1.33 0.01 -0.00 -0.04 2.99 1.62 2yusA20 VAL 43 H 0.01 0.37 -0.14 -0.55 8.24 7.94 2yusA20 VAL 43 HA 0.20 -0.01 0.26 -0.75 4.13 3.83 2yusA20 VAL 43 HB 0.24 0.06 0.12 -0.04 2.12 2.50 2yusA20 VAL 43 HG13 0.21 -0.01 -0.22 -0.04 0.97 0.91 2yusA20 VAL 43 HG23 -0.27 0.04 -0.21 -0.04 0.95 0.47 2yusA20 SER 44 H 0.18 0.43 -0.43 -0.55 8.46 8.08 2yusA20 SER 44 HA 0.18 -0.01 0.18 -0.75 4.49 4.08 2yusA20 SER 44 HB2 0.10 0.15 0.18 -0.04 3.95 4.33 2yusA20 SER 44 HB3 0.16 -0.13 -0.04 -0.04 3.93 3.88 2yusA20 GLU 45 H 0.08 0.28 -0.22 -0.55 8.60 8.19 2yusA20 GLU 45 HA 0.04 0.08 0.54 -0.75 4.29 4.20 2yusA20 GLU 45 HB2 0.03 0.04 0.27 -0.04 2.09 2.39 2yusA20 GLU 45 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 2yusA20 GLU 45 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2yusA20 GLU 45 HG3 0.00 -0.04 0.05 -0.04 2.34 2.32 2yusA20 HIS 46 H 0.20 0.60 -0.02 -0.55 8.41 8.66 2yusA20 HIS 46 HA 0.10 -0.02 0.26 -0.75 4.63 4.21 2yusA20 HIS 46 HB2 0.28 -0.08 -0.02 -0.04 3.26 3.40 2yusA20 HIS 46 HB3 0.15 0.12 0.00 -0.04 3.20 3.43 2yusA20 HIS 46 HD2 0.07 0.17 -0.12 -0.04 6.97 7.05 2yusA20 HIS 46 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2yusA20 VAL 47 H 0.16 0.29 -0.64 -0.55 8.24 7.50 2yusA20 VAL 47 HA -0.00 -0.01 0.41 -0.75 4.13 3.77 2yusA20 VAL 47 HB 0.07 0.11 0.03 -0.04 2.12 2.28 2yusA20 VAL 47 HG13 -0.06 -0.05 -0.15 -0.04 0.97 0.67 2yusA20 VAL 47 HG23 0.26 -0.02 -0.12 -0.04 0.95 1.04 2yusA20 GLY 48 H 0.01 0.38 -0.02 -0.55 8.43 8.26 2yusA20 GLY 48 HA2 -0.02 0.09 0.37 -0.51 4.01 3.93 2yusA20 GLY 48 HA3 -0.05 0.11 0.89 -0.51 4.01 4.45 2yusA20 SER 49 H -0.11 0.19 -0.07 -0.55 8.46 7.92 2yusA20 SER 49 HA -0.07 0.19 0.74 -0.75 4.49 4.60 2yusA20 SER 49 HB2 -0.14 -0.00 0.14 -0.04 3.95 3.90 2yusA20 SER 49 HB3 -0.13 -0.01 0.20 -0.04 3.93 3.96 2yusA20 ARG 50 H -0.05 0.48 -0.45 -0.55 8.46 7.89 2yusA20 ARG 50 HA -0.09 0.06 0.70 -0.75 4.34 4.26 2yusA20 ARG 50 HB2 -0.00 0.06 -0.06 -0.04 1.90 1.85 2yusA20 ARG 50 HB3 0.05 -0.04 -0.05 -0.04 1.80 1.72 2yusA20 ARG 50 HG2 -0.39 -0.08 -0.82 -0.04 1.67 0.35 2yusA20 ARG 50 HG3 -0.68 -0.02 -0.17 -0.04 1.67 0.76 2yusA20 ARG 50 HD2 -1.43 -0.05 -0.08 -0.04 3.22 1.62 2yusA20 ARG 50 HD3 -0.36 -0.03 0.13 -0.04 3.22 2.91 2yusA20 THR 51 H 0.05 0.09 0.12 -0.55 8.28 7.98 2yusA20 THR 51 HA 0.06 0.27 0.78 -0.75 4.39 4.74 2yusA20 THR 51 HB 0.03 0.09 0.05 -0.04 4.32 4.45 2yusA20 THR 51 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.13 2yusA20 GLN 52 H 0.08 0.21 0.14 -0.55 8.47 8.35 2yusA20 GLN 52 HA 0.22 0.13 0.31 -0.75 4.36 4.27 2yusA20 GLN 52 HB2 0.04 -0.09 0.14 -0.04 2.15 2.20 2yusA20 GLN 52 HB3 0.03 0.06 -0.04 -0.04 2.02 2.04 2yusA20 GLN 52 HG2 0.22 0.08 -0.29 -0.04 2.40 2.37 2yusA20 GLN 52 HG3 0.12 0.01 0.10 -0.04 2.39 2.58 2yusA20 GLN 52 HE21 0.05 -0.01 0.08 -0.04 6.97 7.06 2yusA20 GLN 52 HE22 0.04 0.02 0.04 -0.04 7.69 7.74 2yusA20 ASP 53 H 0.01 0.08 -0.13 -0.55 8.40 7.81 2yusA20 ASP 53 HA -0.11 0.10 0.33 -0.75 4.63 4.19 2yusA20 ASP 53 HB2 0.02 -0.09 0.06 -0.04 2.71 2.66 2yusA20 ASP 53 HB3 -0.02 0.08 0.02 -0.04 2.70 2.74 2yusA20 GLU 54 H 0.08 -0.00 -0.19 -0.55 8.60 7.94 2yusA20 GLU 54 HA 0.17 0.03 0.33 -0.75 4.29 4.06 2yusA20 GLU 54 HB2 0.17 -0.04 0.17 -0.04 2.09 2.35 2yusA20 GLU 54 HB3 0.34 0.06 -0.01 -0.04 1.99 2.34 2yusA20 GLU 54 HG2 0.08 -0.06 0.07 -0.04 2.34 2.39 2yusA20 GLU 54 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 2yusA20 CYS 55 H 0.27 0.61 -0.18 -0.55 8.50 8.66 2yusA20 CYS 55 HA 0.63 -0.05 0.26 -0.75 4.58 4.67 2yusA20 CYS 55 HB2 0.41 0.14 0.04 -0.04 2.97 3.52 2yusA20 CYS 55 HB3 0.52 0.01 -0.13 -0.04 2.97 3.32 2yusA20 ILE 56 H 0.04 0.58 -0.11 -0.55 8.25 8.21 2yusA20 ILE 56 HA -0.01 0.01 0.35 -0.75 4.18 3.78 2yusA20 ILE 56 HB -0.28 0.14 0.20 -0.04 1.89 1.91 2yusA20 ILE 56 HG12 -2.81 0.01 0.03 -0.04 1.49 -1.32 2yusA20 ILE 56 HG13 -1.19 0.08 0.06 -0.04 1.21 0.11 2yusA20 ILE 56 HG23 -0.26 -0.01 -0.13 -0.04 0.93 0.49 2yusA20 ILE 56 HD13 -0.80 -0.05 -0.06 -0.04 0.88 -0.08 2yusA20 LEU 57 H 0.02 0.51 -0.08 -0.55 8.37 8.28 2yusA20 LEU 57 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 2yusA20 LEU 57 HB2 0.09 0.05 0.18 -0.04 1.64 1.92 2yusA20 LEU 57 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 2yusA20 LEU 57 HG 0.02 0.28 -0.01 -0.04 1.64 1.89 2yusA20 LEU 57 HD13 0.06 -0.05 -0.07 -0.04 0.93 0.83 2yusA20 LEU 57 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2yusA20 HIS 58 H 0.08 0.57 0.00 -0.55 8.41 8.51 2yusA20 HIS 58 HA -0.47 -0.05 0.32 -0.75 4.63 3.68 2yusA20 HIS 58 HB2 -1.14 -0.06 0.05 -0.04 3.26 2.07 2yusA20 HIS 58 HB3 -0.70 0.17 0.07 -0.04 3.20 2.70 2yusA20 HIS 58 HD2 -1.11 -0.00 0.04 -0.04 6.97 5.85 2yusA20 HIS 58 HE1 -0.02 -0.09 -0.07 -0.04 7.75 7.53 2yusA20 PHE 59 H 0.14 0.47 -0.43 -0.55 8.34 7.97 2yusA20 PHE 59 HA -0.19 -0.03 0.42 -0.75 4.62 4.07 2yusA20 PHE 59 HB2 0.12 -0.08 0.06 -0.04 3.15 3.20 2yusA20 PHE 59 HB3 0.12 0.25 0.20 -0.04 3.06 3.59 2yusA20 PHE 59 HD2 0.05 -0.02 -0.06 -0.04 7.28 7.22 2yusA20 PHE 59 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 2yusA20 PHE 59 HZ 0.02 -0.07 -0.00 -0.04 7.32 7.23 2yusA20 LEU 60 H 0.10 0.46 0.09 -0.55 8.37 8.47 2yusA20 LEU 60 HA -0.18 -0.01 0.34 -0.75 4.35 3.74 2yusA20 LEU 60 HB2 -0.02 0.12 0.23 -0.04 1.64 1.93 2yusA20 LEU 60 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 2yusA20 LEU 60 HG 0.01 -0.10 0.01 -0.04 1.64 1.52 2yusA20 LEU 60 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 2yusA20 LEU 60 HD23 0.18 -0.04 -0.05 -0.04 0.89 0.93 2yusA20 ARG 61 H -0.19 0.34 -0.50 -0.55 8.46 7.55 2yusA20 ARG 61 HA -0.13 -0.06 0.38 -0.75 4.34 3.77 2yusA20 ARG 61 HB2 -0.32 0.23 0.15 -0.04 1.90 1.92 2yusA20 ARG 61 HB3 -0.15 -0.11 -0.00 -0.04 1.80 1.50 2yusA20 ARG 61 HG2 -0.12 0.15 -0.10 -0.04 1.67 1.55 2yusA20 ARG 61 HG3 -0.11 -0.12 -0.03 -0.04 1.67 1.37 2yusA20 ARG 61 HD2 -0.07 0.06 -0.03 -0.04 3.22 3.13 2yusA20 ARG 61 HD3 -0.04 -0.08 -0.07 -0.04 3.22 2.99 2yusA20 LEU 62 H -0.36 0.26 -0.05 -0.55 8.37 7.67 2yusA20 LEU 62 HA -0.21 -0.14 0.35 -0.75 4.35 3.58 2yusA20 LEU 62 HB2 -0.49 0.19 0.09 -0.04 1.64 1.38 2yusA20 LEU 62 HB3 -0.23 -0.01 0.10 -0.04 1.64 1.46 2yusA20 LEU 62 HG -0.40 0.12 0.22 -0.04 1.64 1.54 2yusA20 LEU 62 HD13 -0.08 -0.04 0.03 -0.04 0.93 0.81 2yusA20 LEU 62 HD23 -0.23 -0.06 0.03 -0.04 0.89 0.59 2yusA20 PRO 63 HA -0.10 0.14 0.48 -0.51 4.44 4.45 2yusA20 PRO 63 HB2 -0.06 -0.12 0.13 -0.04 2.28 2.19 2yusA20 PRO 63 HB3 -0.06 0.05 0.16 -0.04 2.02 2.13 2yusA20 PRO 63 HG2 -0.07 -0.02 0.06 -0.04 2.03 1.96 2yusA20 PRO 63 HG3 -0.05 0.01 0.09 -0.04 2.03 2.04 2yusA20 PRO 63 HD2 -0.12 0.10 0.22 -0.04 3.68 3.84 2yusA20 PRO 63 HD3 -0.11 0.10 0.18 -0.04 3.65 3.78 2yusA20 ILE 64 H -0.07 0.09 0.15 -0.55 8.25 7.87 2yusA20 ILE 64 HA -0.09 0.09 0.28 -0.75 4.18 3.72 2yusA20 ILE 64 HB -0.06 0.00 0.10 -0.04 1.89 1.89 2yusA20 ILE 64 HG12 -0.07 0.02 -0.44 -0.04 1.49 0.97 2yusA20 ILE 64 HG13 -0.05 -0.01 -0.03 -0.04 1.21 1.08 2yusA20 ILE 64 HG23 -0.05 0.01 0.11 -0.04 0.93 0.95 2yusA20 ILE 64 HD13 -0.04 -0.02 -0.00 -0.04 0.88 0.77 2yusA20 GLU 65 H -0.07 -0.13 -0.93 -0.55 8.60 6.92 2yusA20 GLU 65 HA -0.07 -0.08 0.34 -0.75 4.29 3.73 2yusA20 GLU 65 HB2 -0.04 0.05 0.07 -0.04 2.09 2.13 2yusA20 GLU 65 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2yusA20 GLU 65 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.25 2yusA20 GLU 65 HG3 -0.03 -0.06 -0.01 -0.04 2.34 2.20 2yusA20 ASP 66 H -0.17 0.04 0.32 -0.55 8.40 8.04 2yusA20 ASP 66 HA 0.02 0.29 0.80 -0.75 4.63 4.98 2yusA20 ASP 66 HB2 -0.17 -0.02 0.18 -0.04 2.71 2.66 2yusA20 ASP 66 HB3 -0.02 -0.18 0.10 -0.04 2.70 2.56 2yusA20 PRO 67 HA 0.24 0.12 0.34 -0.51 4.44 4.62 2yusA20 PRO 67 HB2 0.08 0.04 0.04 -0.04 2.28 2.39 2yusA20 PRO 67 HB3 0.13 0.06 0.07 -0.04 2.02 2.25 2yusA20 PRO 67 HG2 0.10 -0.10 0.00 -0.04 2.03 1.99 2yusA20 PRO 67 HG3 0.11 0.09 0.05 -0.04 2.03 2.25 2yusA20 PRO 67 HD2 0.20 0.07 0.20 -0.04 3.68 4.12 2yusA20 PRO 67 HD3 0.41 0.25 0.18 -0.04 3.65 4.44 2yusA20 TYR 68 H 0.01 0.01 -0.94 -0.55 8.29 6.82 2yusA20 TYR 68 HA 0.02 0.03 0.14 -0.75 4.56 3.99 2yusA20 TYR 68 HB2 0.00 0.26 0.00 -0.04 3.06 3.29 2yusA20 TYR 68 HB3 0.00 -0.08 0.10 -0.04 2.98 2.96 2yusA20 TYR 68 HD2 0.01 -0.09 -0.20 -0.04 7.15 6.83 2yusA20 TYR 68 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.78 2yusA20 LEU 69 H 0.07 -0.01 -0.30 -0.55 8.37 7.58 2yusA20 LEU 69 HA 0.03 0.03 0.27 -0.75 4.35 3.93 2yusA20 LEU 69 HB2 0.04 -0.04 0.07 -0.04 1.64 1.67 2yusA20 LEU 69 HB3 0.02 0.02 -0.07 -0.04 1.64 1.57 2yusA20 LEU 69 HG 0.01 0.01 -0.03 -0.04 1.64 1.60 2yusA20 LEU 69 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2yusA20 LEU 69 HD23 -0.04 0.01 -0.00 -0.04 0.89 0.82 2yusA20 GLU 70 H 0.02 0.10 0.21 -0.55 8.60 8.38 2yusA20 GLU 70 HA 0.01 0.01 0.36 -0.75 4.29 3.92 2yusA20 GLU 70 HB2 0.02 0.24 0.20 -0.04 2.09 2.51 2yusA20 GLU 70 HB3 0.01 -0.04 0.17 -0.04 1.99 2.09 2yusA20 GLU 70 HG2 0.01 -0.12 -0.36 -0.04 2.34 1.83 2yusA20 GLU 70 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 2yusA20 ASN 71 H 0.05 0.15 0.10 -0.55 8.53 8.28 2yusA20 ASN 71 HA 0.05 0.15 0.87 -0.75 4.76 5.07 2yusA20 ASN 71 HB2 0.13 0.00 -0.20 -0.04 2.88 2.78 2yusA20 ASN 71 HB3 0.16 0.07 0.00 -0.04 2.79 2.98 2yusA20 ASN 71 HD21 0.06 0.10 0.06 -0.04 7.03 7.22 2yusA20 ASN 71 HD22 0.09 -0.03 0.05 -0.04 7.74 7.81 2yusA20 SER 72 H 0.05 0.09 0.11 -0.55 8.46 8.16 2yusA20 SER 72 HA 0.01 0.01 0.37 -0.75 4.49 4.13 2yusA20 SER 72 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 2yusA20 SER 72 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 2yusA20 ASP 73 H 0.00 0.20 0.33 -0.55 8.40 8.38 2yusA20 ASP 73 HA -0.02 0.03 0.62 -0.75 4.63 4.51 2yusA20 ASP 73 HB2 -0.01 0.11 -0.24 -0.04 2.71 2.53 2yusA20 ASP 73 HB3 -0.01 0.08 0.07 -0.04 2.70 2.80 2yusA20 SER 74 H -0.02 0.07 0.15 -0.55 8.46 8.12 2yusA20 SER 74 HA -0.01 0.07 0.39 -0.75 4.49 4.19 2yusA20 SER 74 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 2yusA20 SER 74 HB3 -0.01 -0.11 0.18 -0.04 3.93 3.94 2yusA20 GLY 75 H -0.01 0.05 0.07 -0.55 8.43 8.00 2yusA20 GLY 75 HA2 -0.01 0.02 0.29 -0.51 4.01 3.79 2yusA20 GLY 75 HA3 -0.01 0.17 0.56 -0.51 4.01 4.22 2yusA20 PRO 76 HA -0.01 0.10 0.50 -0.51 4.44 4.52 2yusA20 PRO 76 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 2yusA20 PRO 76 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 2yusA20 PRO 76 HG2 -0.01 0.07 0.18 -0.04 2.03 2.23 2yusA20 PRO 76 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 2yusA20 PRO 76 HD2 -0.01 0.19 0.19 -0.04 3.68 4.01 2yusA20 PRO 76 HD3 -0.01 -0.01 0.22 -0.04 3.65 3.80 2yusA20 SER 77 H -0.01 0.20 0.02 -0.55 8.46 8.12 2yusA20 SER 77 HA -0.01 0.11 0.40 -0.75 4.49 4.24 2yusA20 SER 77 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.88 2yusA20 SER 77 HB3 -0.00 0.21 -0.11 -0.04 3.93 3.98 2yusA20 SER 78 H -0.00 0.23 -0.02 -0.55 8.46 8.12 2yusA20 SER 78 HA -0.01 0.00 0.47 -0.75 4.49 4.20 2yusA20 SER 78 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.90 2yusA20 SER 78 HB3 -0.01 0.18 0.04 -0.04 3.93 4.10 2yusA20 GLY 79 H -0.00 0.14 0.03 -0.55 8.43 8.05 2yusA20 GLY 79 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 2yusA20 GLY 79 HA3 -0.00 0.05 0.21 -0.51 4.01 3.75