============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 12 1.040 0.996 1.544 -4.519 -99.200 -91.000 TRP6 12 1.020 1.528 2.245 -2.330 -99.200 -91.000 HIS 22 0.900 8.046 -0.391 9.768 -99.200 -91.000 TRP 31 1.040 -5.227 4.548 6.518 -99.200 -91.000 TRP6 31 1.020 -3.841 2.812 5.724 -99.200 -91.000 HIS 48 0.900 -0.078 -1.026 -3.994 -99.200 -91.000 TYR 49 0.840 -2.153 -2.485 4.931 -99.200 -91.000 PHE 51 1.000 -3.614 -5.368 -5.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dinA20 GLY 1 HA2 0.01 -0.15 0.22 -0.51 4.01 3.58 2dinA20 GLY 1 HA3 0.01 0.01 0.15 -0.51 4.01 3.66 2dinA20 SER 2 H 0.01 0.00 0.02 -0.55 8.46 7.95 2dinA20 SER 2 HA 0.01 0.12 0.40 -0.75 4.49 4.27 2dinA20 SER 2 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 2dinA20 SER 2 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2dinA20 SER 3 H 0.00 0.07 0.11 -0.55 8.46 8.10 2dinA20 SER 3 HA 0.00 0.19 0.53 -0.75 4.49 4.47 2dinA20 SER 3 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 2dinA20 SER 3 HB3 0.00 0.05 0.10 -0.04 3.93 4.05 2dinA20 GLY 4 H 0.00 0.05 0.00 -0.55 8.43 7.94 2dinA20 GLY 4 HA2 0.00 0.24 0.81 -0.51 4.01 4.55 2dinA20 GLY 4 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 2dinA20 SER 5 H 0.00 0.33 -0.09 -0.55 8.46 8.16 2dinA20 SER 5 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 2dinA20 SER 5 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2dinA20 SER 5 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 2dinA20 SER 6 H 0.00 0.31 0.30 -0.55 8.46 8.53 2dinA20 SER 6 HA -0.00 0.09 0.31 -0.75 4.49 4.13 2dinA20 SER 6 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.01 2dinA20 SER 6 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 2dinA20 GLY 7 H 0.00 0.00 -0.12 -0.55 8.43 7.77 2dinA20 GLY 7 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 2dinA20 GLY 7 HA3 -0.01 0.11 0.27 -0.51 4.01 3.88 2dinA20 LYS 8 H -0.01 0.07 -0.07 -0.55 8.42 7.87 2dinA20 LYS 8 HA -0.01 0.27 0.77 -0.75 4.32 4.60 2dinA20 LYS 8 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 2dinA20 LYS 8 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.69 2dinA20 LYS 8 HG2 -0.00 -0.06 -0.00 -0.04 1.46 1.35 2dinA20 LYS 8 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2dinA20 LYS 8 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2dinA20 LYS 8 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2dinA20 LYS 8 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2dinA20 LYS 8 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2dinA20 LYS 9 H -0.02 0.25 -0.54 -0.55 8.42 7.57 2dinA20 LYS 9 HA -0.02 0.06 0.47 -0.75 4.32 4.08 2dinA20 LYS 9 HB2 -0.01 0.16 -0.11 -0.04 1.87 1.87 2dinA20 LYS 9 HB3 -0.01 -0.07 -0.15 -0.04 1.79 1.52 2dinA20 LYS 9 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.26 2dinA20 LYS 9 HG3 -0.01 0.11 -0.37 -0.04 1.46 1.15 2dinA20 LYS 9 HD2 -0.01 0.03 0.02 -0.04 1.69 1.70 2dinA20 LYS 9 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 2dinA20 LYS 9 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 2dinA20 LYS 9 HE3 -0.02 -0.11 0.08 -0.04 2.99 2.90 2dinA20 THR 10 H -0.04 0.13 0.05 -0.55 8.28 7.87 2dinA20 THR 10 HA -0.09 0.04 0.35 -0.75 4.39 3.94 2dinA20 THR 10 HB -0.10 -0.04 0.14 -0.04 4.32 4.27 2dinA20 THR 10 HG23 -0.27 0.02 -0.10 -0.04 1.22 0.83 2dinA20 GLU 11 H -0.08 0.13 0.27 -0.55 8.60 8.38 2dinA20 GLU 11 HA 0.04 0.11 0.79 -0.75 4.29 4.47 2dinA20 GLU 11 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.15 2dinA20 GLU 11 HB3 0.04 0.05 -0.03 -0.04 1.99 2.02 2dinA20 GLU 11 HG2 0.00 0.23 -0.02 -0.04 2.34 2.51 2dinA20 GLU 11 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 2dinA20 TRP 12 H 0.24 0.15 0.11 -0.55 7.97 7.92 2dinA20 TRP 12 HA -0.14 0.06 0.53 -0.75 4.62 4.32 2dinA20 TRP 12 HB2 -0.31 0.03 0.05 -0.04 3.23 2.96 2dinA20 TRP 12 HB3 -0.10 -0.00 -0.12 -0.04 3.23 2.98 2dinA20 TRP 12 HD1 -0.59 0.04 0.01 -0.04 7.22 6.64 2dinA20 TRP 12 HE1 -0.22 -0.01 -0.08 -0.04 10.20 9.85 2dinA20 TRP 12 HE3 0.04 -0.09 -0.38 -0.04 7.59 7.13 2dinA20 TRP 12 HZ2 0.03 -0.11 -0.47 -0.04 7.44 6.84 2dinA20 TRP 12 HZ3 0.12 0.20 -0.09 -0.04 7.13 7.31 2dinA20 TRP 12 HH2 0.12 -0.03 -0.06 -0.04 7.19 7.18 2dinA20 SER 13 H 0.08 0.10 0.19 -0.55 8.46 8.28 2dinA20 SER 13 HA 0.10 0.27 0.83 -0.75 4.49 4.94 2dinA20 SER 13 HB2 0.01 0.15 0.09 -0.04 3.95 4.15 2dinA20 SER 13 HB3 0.04 -0.20 0.11 -0.04 3.93 3.84 2dinA20 ARG 14 H 0.09 0.25 0.14 -0.55 8.46 8.39 2dinA20 ARG 14 HA 0.12 0.10 0.31 -0.75 4.34 4.12 2dinA20 ARG 14 HB2 0.07 0.07 0.14 -0.04 1.90 2.14 2dinA20 ARG 14 HB3 0.06 -0.04 0.09 -0.04 1.80 1.88 2dinA20 ARG 14 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 2dinA20 ARG 14 HG3 0.07 -0.01 -0.18 -0.04 1.67 1.51 2dinA20 ARG 14 HD2 0.07 -0.02 0.08 -0.04 3.22 3.31 2dinA20 ARG 14 HD3 0.06 0.03 0.05 -0.04 3.22 3.31 2dinA20 GLU 15 H 0.08 -0.04 -0.68 -0.55 8.60 7.41 2dinA20 GLU 15 HA 0.08 0.12 0.55 -0.75 4.29 4.28 2dinA20 GLU 15 HB2 0.05 -0.08 0.12 -0.04 2.09 2.14 2dinA20 GLU 15 HB3 0.05 0.08 -0.00 -0.04 1.99 2.07 2dinA20 GLU 15 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 2dinA20 GLU 15 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 2dinA20 GLU 16 H 0.09 0.04 0.08 -0.55 8.60 8.26 2dinA20 GLU 16 HA 0.13 0.08 0.34 -0.75 4.29 4.09 2dinA20 GLU 16 HB2 0.17 -0.19 0.22 -0.04 2.09 2.25 2dinA20 GLU 16 HB3 0.13 0.03 -0.01 -0.04 1.99 2.10 2dinA20 GLU 16 HG2 -0.05 0.00 0.14 -0.04 2.34 2.38 2dinA20 GLU 16 HG3 -0.22 -0.01 0.11 -0.04 2.34 2.18 2dinA20 GLU 17 H 0.32 0.41 -0.70 -0.55 8.60 8.08 2dinA20 GLU 17 HA 0.36 0.01 0.39 -0.75 4.29 4.29 2dinA20 GLU 17 HB2 0.20 0.14 0.01 -0.04 2.09 2.40 2dinA20 GLU 17 HB3 0.16 0.01 -0.06 -0.04 1.99 2.06 2dinA20 GLU 17 HG2 0.41 -0.03 -0.13 -0.04 2.34 2.54 2dinA20 GLU 17 HG3 0.42 0.00 -0.32 -0.04 2.34 2.41 2dinA20 GLU 18 H 0.15 0.42 0.09 -0.55 8.60 8.72 2dinA20 GLU 18 HA 0.11 0.01 0.38 -0.75 4.29 4.03 2dinA20 GLU 18 HB2 0.09 0.05 0.25 -0.04 2.09 2.44 2dinA20 GLU 18 HB3 0.06 -0.03 0.04 -0.04 1.99 2.02 2dinA20 GLU 18 HG2 0.06 -0.04 0.10 -0.04 2.34 2.43 2dinA20 GLU 18 HG3 0.09 0.32 0.28 -0.04 2.34 2.99 2dinA20 LYS 19 H 0.14 0.40 -0.24 -0.55 8.42 8.16 2dinA20 LYS 19 HA 0.11 0.01 0.40 -0.75 4.32 4.09 2dinA20 LYS 19 HB2 0.09 -0.01 0.07 -0.04 1.87 1.98 2dinA20 LYS 19 HB3 0.09 -0.01 0.03 -0.04 1.79 1.86 2dinA20 LYS 19 HG2 0.23 0.27 -0.01 -0.04 1.46 1.91 2dinA20 LYS 19 HG3 0.15 -0.07 -0.19 -0.04 1.46 1.31 2dinA20 LYS 19 HD2 0.10 -0.09 -0.07 -0.04 1.69 1.59 2dinA20 LYS 19 HD3 0.11 -0.04 0.08 -0.04 1.68 1.79 2dinA20 LYS 19 HE2 0.07 0.02 0.01 -0.04 2.99 3.04 2dinA20 LYS 19 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2dinA20 LEU 20 H 0.25 0.40 -0.31 -0.55 8.37 8.16 2dinA20 LEU 20 HA 0.23 -0.05 0.48 -0.75 4.35 4.25 2dinA20 LEU 20 HB2 0.50 0.13 0.22 -0.04 1.64 2.45 2dinA20 LEU 20 HB3 0.21 0.07 0.27 -0.04 1.64 2.15 2dinA20 LEU 20 HG 0.23 -0.02 -0.11 -0.04 1.64 1.70 2dinA20 LEU 20 HD13 0.43 0.02 0.08 -0.04 0.93 1.42 2dinA20 LEU 20 HD23 -0.51 -0.04 -0.04 -0.04 0.89 0.26 2dinA20 LEU 21 H 0.18 0.65 0.01 -0.55 8.37 8.67 2dinA20 LEU 21 HA 0.25 -0.01 0.33 -0.75 4.35 4.17 2dinA20 LEU 21 HB2 0.13 0.14 0.09 -0.04 1.64 1.96 2dinA20 LEU 21 HB3 0.13 -0.01 -0.01 -0.04 1.64 1.72 2dinA20 LEU 21 HG 0.09 -0.01 -0.06 -0.04 1.64 1.63 2dinA20 LEU 21 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.95 2dinA20 LEU 21 HD23 0.16 0.03 -0.07 -0.04 0.89 0.97 2dinA20 HIS 22 H 0.19 0.35 -0.47 -0.55 8.41 7.94 2dinA20 HIS 22 HA 0.01 0.06 0.46 -0.75 4.63 4.41 2dinA20 HIS 22 HB2 0.03 0.04 0.09 -0.04 3.26 3.39 2dinA20 HIS 22 HB3 0.03 0.06 0.19 -0.04 3.20 3.44 2dinA20 HIS 22 HD2 0.01 0.01 -0.00 -0.04 6.97 6.94 2dinA20 HIS 22 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2dinA20 LEU 23 H 0.13 0.67 0.12 -0.55 8.37 8.74 2dinA20 LEU 23 HA -0.10 -0.01 0.39 -0.75 4.35 3.88 2dinA20 LEU 23 HB2 0.06 0.15 0.23 -0.04 1.64 2.04 2dinA20 LEU 23 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 2dinA20 LEU 23 HG 0.10 -0.02 0.07 -0.04 1.64 1.75 2dinA20 LEU 23 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.94 2dinA20 LEU 23 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2dinA20 ALA 24 H -0.12 0.69 -0.04 -0.55 8.40 8.38 2dinA20 ALA 24 HA -0.69 -0.04 0.19 -0.75 4.34 3.04 2dinA20 ALA 24 HB3 -0.89 0.00 0.00 -0.04 1.41 0.48 2dinA20 LYS 25 H -0.18 0.32 -0.59 -0.55 8.42 7.42 2dinA20 LYS 25 HA -0.10 -0.02 0.43 -0.75 4.32 3.87 2dinA20 LYS 25 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.92 2dinA20 LYS 25 HB3 -0.13 0.17 0.19 -0.04 1.79 1.98 2dinA20 LYS 25 HG2 -0.09 0.01 -0.18 -0.04 1.46 1.16 2dinA20 LYS 25 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.36 2dinA20 LYS 25 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.54 2dinA20 LYS 25 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 2dinA20 LYS 25 HE2 -0.23 0.12 -0.05 -0.04 2.99 2.78 2dinA20 LYS 25 HE3 -0.10 -0.03 -0.11 -0.04 2.99 2.71 2dinA20 LEU 26 H -0.24 0.49 -0.06 -0.55 8.37 8.01 2dinA20 LEU 26 HA -0.17 -0.02 0.43 -0.75 4.35 3.83 2dinA20 LEU 26 HB2 -0.20 0.03 0.22 -0.04 1.64 1.66 2dinA20 LEU 26 HB3 -0.15 -0.09 0.01 -0.04 1.64 1.37 2dinA20 LEU 26 HG -0.50 0.15 0.04 -0.04 1.64 1.29 2dinA20 LEU 26 HD13 -0.25 -0.05 -0.24 -0.04 0.93 0.34 2dinA20 LEU 26 HD23 -0.17 -0.02 -0.00 -0.04 0.89 0.65 2dinA20 MET 27 H -0.26 0.71 -0.11 -0.55 8.47 8.26 2dinA20 MET 27 HA -0.21 0.19 0.81 -0.75 4.52 4.57 2dinA20 MET 27 HB2 -0.24 -0.07 0.10 -0.04 2.15 1.89 2dinA20 MET 27 HB3 -0.19 -0.07 0.00 -0.04 2.03 1.73 2dinA20 MET 27 HG2 -0.12 0.14 -0.25 -0.04 2.63 2.36 2dinA20 MET 27 HG3 -0.14 -0.04 -0.31 -0.04 2.56 2.02 2dinA20 MET 27 HE3 -0.07 -0.00 -0.07 -0.04 2.10 1.91 2dinA20 PRO 28 HA -0.96 0.12 0.50 -0.51 4.44 3.59 2dinA20 PRO 28 HB2 -0.07 -0.07 0.00 -0.04 2.28 2.10 2dinA20 PRO 28 HB3 -0.17 0.17 0.13 -0.04 2.02 2.11 2dinA20 PRO 28 HG2 -0.12 -0.09 0.05 -0.04 2.03 1.83 2dinA20 PRO 28 HG3 -0.09 0.09 0.06 -0.04 2.03 2.04 2dinA20 PRO 28 HD2 -0.18 0.05 0.11 -0.04 3.68 3.61 2dinA20 PRO 28 HD3 -0.20 0.45 -0.26 -0.04 3.65 3.59 2dinA20 THR 29 H -0.28 0.21 -0.25 -0.55 8.28 7.42 2dinA20 THR 29 HA -0.09 0.18 0.81 -0.75 4.39 4.53 2dinA20 THR 29 HB -0.01 -0.01 0.19 -0.04 4.32 4.45 2dinA20 THR 29 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.14 2dinA20 GLN 30 H -0.61 0.41 -0.63 -0.55 8.47 7.09 2dinA20 GLN 30 HA -0.08 0.19 0.78 -0.75 4.36 4.50 2dinA20 GLN 30 HB2 -0.22 0.15 0.03 -0.04 2.15 2.07 2dinA20 GLN 30 HB3 -0.10 -0.07 0.16 -0.04 2.02 1.97 2dinA20 GLN 30 HG2 -0.14 -0.07 -0.38 -0.04 2.40 1.77 2dinA20 GLN 30 HG3 -0.09 0.04 -0.06 -0.04 2.39 2.24 2dinA20 GLN 30 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 2dinA20 GLN 30 HE22 -0.04 -0.08 0.04 -0.04 7.69 7.57 2dinA20 TRP 31 H -0.23 0.27 -0.12 -0.55 7.97 7.33 2dinA20 TRP 31 HA 0.01 0.13 0.37 -0.75 4.62 4.38 2dinA20 TRP 31 HB2 0.02 -0.03 0.05 -0.04 3.23 3.23 2dinA20 TRP 31 HB3 0.04 -0.03 0.08 -0.04 3.23 3.28 2dinA20 TRP 31 HD1 0.02 -0.07 0.03 -0.04 7.22 7.15 2dinA20 TRP 31 HE1 0.02 0.00 0.14 -0.04 10.20 10.33 2dinA20 TRP 31 HE3 0.02 -0.13 -0.10 -0.04 7.59 7.34 2dinA20 TRP 31 HZ2 0.04 0.01 0.09 -0.04 7.44 7.54 2dinA20 TRP 31 HZ3 -0.13 0.04 -0.18 -0.04 7.13 6.83 2dinA20 TRP 31 HH2 -0.43 0.00 0.03 -0.04 7.19 6.74 2dinA20 ARG 32 H 0.18 0.16 -0.27 -0.55 8.46 7.98 2dinA20 ARG 32 HA 0.12 -0.02 0.39 -0.75 4.34 4.07 2dinA20 ARG 32 HB2 0.07 0.02 0.02 -0.04 1.90 1.97 2dinA20 ARG 32 HB3 0.06 0.08 0.02 -0.04 1.80 1.92 2dinA20 ARG 32 HG2 0.11 -0.10 0.03 -0.04 1.67 1.67 2dinA20 ARG 32 HG3 0.07 0.07 0.02 -0.04 1.67 1.80 2dinA20 ARG 32 HD2 0.05 0.04 0.03 -0.04 3.22 3.29 2dinA20 ARG 32 HD3 0.05 0.06 0.06 -0.04 3.22 3.35 2dinA20 THR 33 H 0.04 0.40 -0.66 -0.55 8.28 7.51 2dinA20 THR 33 HA 0.02 0.16 0.79 -0.75 4.39 4.61 2dinA20 THR 33 HB -0.04 0.16 0.12 -0.04 4.32 4.53 2dinA20 THR 33 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 2dinA20 ILE 34 H 0.04 0.33 0.10 -0.55 8.25 8.17 2dinA20 ILE 34 HA 0.04 0.10 0.49 -0.75 4.18 4.05 2dinA20 ILE 34 HB 0.14 -0.02 0.04 -0.04 1.89 2.02 2dinA20 ILE 34 HG12 -0.07 -0.01 -0.05 -0.04 1.49 1.32 2dinA20 ILE 34 HG13 -0.11 0.07 -0.04 -0.04 1.21 1.09 2dinA20 ILE 34 HG23 0.12 -0.01 -0.01 -0.04 0.93 0.98 2dinA20 ILE 34 HD13 -0.36 0.02 -0.27 -0.04 0.88 0.23 2dinA20 ALA 35 H 0.11 0.33 -0.37 -0.55 8.40 7.93 2dinA20 ALA 35 HA 0.12 -0.03 0.35 -0.75 4.34 4.02 2dinA20 ALA 35 HB3 0.09 -0.06 0.06 -0.04 1.41 1.46 2dinA20 PRO 36 HA 0.02 0.07 0.35 -0.51 4.44 4.37 2dinA20 PRO 36 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2dinA20 PRO 36 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2dinA20 PRO 36 HG2 0.02 0.24 0.04 -0.04 2.03 2.29 2dinA20 PRO 36 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 2dinA20 PRO 36 HD2 0.05 -0.10 -0.62 -0.04 3.68 2.97 2dinA20 PRO 36 HD3 0.05 0.13 0.06 -0.04 3.65 3.85 2dinA20 ILE 37 H 0.04 0.09 -0.88 -0.55 8.25 6.95 2dinA20 ILE 37 HA 0.02 0.14 0.65 -0.75 4.18 4.23 2dinA20 ILE 37 HB 0.05 0.03 0.08 -0.04 1.89 2.00 2dinA20 ILE 37 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.39 2dinA20 ILE 37 HG13 0.02 0.18 0.01 -0.04 1.21 1.39 2dinA20 ILE 37 HG23 0.04 -0.02 0.00 -0.04 0.93 0.91 2dinA20 ILE 37 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.70 2dinA20 ILE 38 H 0.05 0.30 -0.08 -0.55 8.25 7.97 2dinA20 ILE 38 HA 0.03 0.15 0.79 -0.75 4.18 4.39 2dinA20 ILE 38 HB 0.09 -0.00 0.18 -0.04 1.89 2.11 2dinA20 ILE 38 HG12 0.12 0.00 -0.08 -0.04 1.49 1.50 2dinA20 ILE 38 HG13 0.13 0.15 0.02 -0.04 1.21 1.48 2dinA20 ILE 38 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.83 2dinA20 ILE 38 HD13 0.33 -0.02 -0.04 -0.04 0.88 1.10 2dinA20 GLY 39 H 0.00 0.67 0.17 -0.55 8.43 8.73 2dinA20 GLY 39 HA2 -0.03 0.03 0.28 -0.51 4.01 3.77 2dinA20 GLY 39 HA3 -0.07 0.17 0.87 -0.51 4.01 4.47 2dinA20 ARG 40 H -0.05 0.05 0.00 -0.55 8.46 7.91 2dinA20 ARG 40 HA -0.07 0.22 0.81 -0.75 4.34 4.54 2dinA20 ARG 40 HB2 -0.08 0.02 0.00 -0.04 1.90 1.80 2dinA20 ARG 40 HB3 -0.02 -0.15 0.13 -0.04 1.80 1.72 2dinA20 ARG 40 HG2 -0.24 0.06 -0.06 -0.04 1.67 1.39 2dinA20 ARG 40 HG3 -0.45 0.05 -0.18 -0.04 1.67 1.06 2dinA20 ARG 40 HD2 -1.13 0.04 -0.14 -0.04 3.22 1.95 2dinA20 ARG 40 HD3 -0.48 -0.05 -0.11 -0.04 3.22 2.54 2dinA20 THR 41 H 0.01 0.11 0.16 -0.55 8.28 8.01 2dinA20 THR 41 HA 0.05 0.25 0.69 -0.75 4.39 4.62 2dinA20 THR 41 HB 0.03 0.05 0.12 -0.04 4.32 4.47 2dinA20 THR 41 HG23 0.00 0.06 0.03 -0.04 1.22 1.27 2dinA20 ALA 42 H 0.09 0.26 0.12 -0.55 8.40 8.31 2dinA20 ALA 42 HA 0.23 0.13 0.24 -0.75 4.34 4.18 2dinA20 ALA 42 HB3 0.16 0.03 -0.12 -0.04 1.41 1.43 2dinA20 ALA 43 H 0.02 0.07 -0.33 -0.55 8.40 7.61 2dinA20 ALA 43 HA -0.12 0.10 0.35 -0.75 4.34 3.92 2dinA20 ALA 43 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 2dinA20 GLN 44 H 0.05 0.14 -0.20 -0.55 8.47 7.92 2dinA20 GLN 44 HA 0.14 0.07 0.46 -0.75 4.36 4.28 2dinA20 GLN 44 HB2 0.19 -0.01 0.12 -0.04 2.15 2.42 2dinA20 GLN 44 HB3 0.26 0.06 0.04 -0.04 2.02 2.34 2dinA20 GLN 44 HG2 0.04 -0.17 0.19 -0.04 2.40 2.42 2dinA20 GLN 44 HG3 0.02 0.08 0.08 -0.04 2.39 2.53 2dinA20 GLN 44 HE21 0.02 -0.03 0.04 -0.04 6.97 6.95 2dinA20 GLN 44 HE22 0.01 0.07 -0.03 -0.04 7.69 7.70 2dinA20 CYS 45 H 0.24 0.46 -0.08 -0.55 8.50 8.57 2dinA20 CYS 45 HA 0.66 0.00 0.27 -0.75 4.58 4.76 2dinA20 CYS 45 HB2 0.37 0.03 -0.02 -0.04 2.97 3.30 2dinA20 CYS 45 HB3 0.56 0.03 -0.06 -0.04 2.97 3.46 2dinA20 LEU 46 H -0.27 0.45 -0.52 -0.55 8.37 7.49 2dinA20 LEU 46 HA -1.24 0.05 0.53 -0.75 4.35 2.93 2dinA20 LEU 46 HB2 -2.27 -0.04 0.08 -0.04 1.64 -0.63 2dinA20 LEU 46 HB3 -0.64 0.08 0.15 -0.04 1.64 1.19 2dinA20 LEU 46 HG -0.39 0.01 -0.24 -0.04 1.64 0.98 2dinA20 LEU 46 HD13 -0.49 -0.00 0.06 -0.04 0.93 0.46 2dinA20 LEU 46 HD23 -0.41 -0.01 -0.01 -0.04 0.89 0.41 2dinA20 GLU 47 H -0.16 0.61 0.09 -0.55 8.60 8.59 2dinA20 GLU 47 HA -0.08 -0.01 0.39 -0.75 4.29 3.84 2dinA20 GLU 47 HB2 -0.04 0.09 0.20 -0.04 2.09 2.29 2dinA20 GLU 47 HB3 0.04 -0.07 0.25 -0.04 1.99 2.17 2dinA20 GLU 47 HG2 -0.02 -0.00 -0.17 -0.04 2.34 2.11 2dinA20 GLU 47 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 2dinA20 HIS 48 H 0.04 0.58 -0.00 -0.55 8.41 8.49 2dinA20 HIS 48 HA -0.32 0.01 0.34 -0.75 4.63 3.91 2dinA20 HIS 48 HB2 -0.53 -0.01 0.03 -0.04 3.26 2.71 2dinA20 HIS 48 HB3 -1.40 0.02 -0.01 -0.04 3.20 1.77 2dinA20 HIS 48 HD2 -1.71 0.02 -0.16 -0.04 6.97 5.07 2dinA20 HIS 48 HE1 -0.11 0.02 -0.02 -0.04 7.75 7.59 2dinA20 TYR 49 H -0.09 0.38 -0.25 -0.55 8.29 7.78 2dinA20 TYR 49 HA -0.17 -0.04 0.31 -0.75 4.56 3.90 2dinA20 TYR 49 HB2 0.12 0.07 0.18 -0.04 3.06 3.39 2dinA20 TYR 49 HB3 -0.02 0.08 0.29 -0.04 2.98 3.29 2dinA20 TYR 49 HD2 0.18 -0.03 -0.03 -0.04 7.15 7.23 2dinA20 TYR 49 HE2 0.13 0.01 -0.04 -0.04 6.85 6.91 2dinA20 GLU 50 H 0.01 0.59 0.01 -0.55 8.60 8.65 2dinA20 GLU 50 HA -0.37 -0.03 0.39 -0.75 4.29 3.53 2dinA20 GLU 50 HB2 -0.07 0.16 0.16 -0.04 2.09 2.30 2dinA20 GLU 50 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.83 2dinA20 GLU 50 HG2 0.11 0.02 0.13 -0.04 2.34 2.56 2dinA20 GLU 50 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.26 2dinA20 PHE 51 H -0.03 0.55 -0.28 -0.55 8.34 8.02 2dinA20 PHE 51 HA -0.16 -0.06 0.40 -0.75 4.62 4.05 2dinA20 PHE 51 HB2 -0.14 -0.06 0.10 -0.04 3.15 3.01 2dinA20 PHE 51 HB3 -0.30 0.21 0.23 -0.04 3.06 3.15 2dinA20 PHE 51 HD2 -0.31 0.05 -0.10 -0.04 7.28 6.88 2dinA20 PHE 51 HE2 -0.10 -0.01 -0.04 -0.04 7.38 7.18 2dinA20 PHE 51 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 2dinA20 LEU 52 H -0.22 0.71 -0.16 -0.55 8.37 8.15 2dinA20 LEU 52 HA -0.34 -0.03 0.45 -0.75 4.35 3.68 2dinA20 LEU 52 HB2 -0.25 0.18 0.20 -0.04 1.64 1.73 2dinA20 LEU 52 HB3 -0.16 -0.07 0.00 -0.04 1.64 1.37 2dinA20 LEU 52 HG -0.51 0.27 -0.07 -0.04 1.64 1.29 2dinA20 LEU 52 HD13 -0.14 -0.05 -0.11 -0.04 0.93 0.59 2dinA20 LEU 52 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.59 2dinA20 LEU 53 H -0.37 0.46 0.00 -0.55 8.37 7.92 2dinA20 LEU 53 HA -0.19 0.02 0.36 -0.75 4.35 3.79 2dinA20 LEU 53 HB2 -0.28 0.17 0.21 -0.04 1.64 1.71 2dinA20 LEU 53 HB3 -0.18 -0.02 0.01 -0.04 1.64 1.41 2dinA20 LEU 53 HG -0.33 -0.02 0.01 -0.04 1.64 1.26 2dinA20 LEU 53 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 2dinA20 LEU 53 HD23 -1.05 -0.01 -0.08 -0.04 0.89 -0.29 2dinA20 ASP 54 H -0.25 0.45 -0.15 -0.55 8.40 7.90 2dinA20 ASP 54 HA -0.15 0.04 0.48 -0.75 4.63 4.24 2dinA20 ASP 54 HB2 -0.17 0.03 0.11 -0.04 2.71 2.64 2dinA20 ASP 54 HB3 -0.26 0.08 0.07 -0.04 2.70 2.54 2dinA20 LYS 55 H -0.48 0.55 -0.11 -0.55 8.42 7.83 2dinA20 LYS 55 HA -0.34 -0.05 0.43 -0.75 4.32 3.60 2dinA20 LYS 55 HB2 -1.23 0.01 0.16 -0.04 1.87 0.77 2dinA20 LYS 55 HB3 -0.52 0.08 0.26 -0.04 1.79 1.57 2dinA20 LYS 55 HG2 -0.17 0.03 -0.21 -0.04 1.46 1.07 2dinA20 LYS 55 HG3 -0.23 -0.07 0.05 -0.04 1.46 1.18 2dinA20 LYS 55 HD2 0.12 -0.05 -0.03 -0.04 1.69 1.70 2dinA20 LYS 55 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.51 2dinA20 LYS 55 HE2 0.08 -0.05 -0.04 -0.04 2.99 2.94 2dinA20 LYS 55 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.91 2dinA20 ALA 56 H -0.21 0.67 -0.24 -0.55 8.40 8.07 2dinA20 ALA 56 HA -0.09 0.04 0.50 -0.75 4.34 4.03 2dinA20 ALA 56 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 2dinA20 ALA 57 H -0.13 0.29 -0.17 -0.55 8.40 7.85 2dinA20 ALA 57 HA -0.06 0.05 0.45 -0.75 4.34 4.02 2dinA20 ALA 57 HB3 -0.08 -0.03 0.12 -0.04 1.41 1.38 2dinA20 GLN 58 H -0.11 0.59 -0.05 -0.55 8.47 8.35 2dinA20 GLN 58 HA -0.06 -0.01 0.42 -0.75 4.36 3.96 2dinA20 GLN 58 HB2 -0.06 -0.10 0.01 -0.04 2.15 1.96 2dinA20 GLN 58 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.93 2dinA20 GLN 58 HG2 -0.15 0.19 0.25 -0.04 2.40 2.65 2dinA20 GLN 58 HG3 -0.09 -0.00 0.05 -0.04 2.39 2.30 2dinA20 GLN 58 HE21 -0.15 0.09 -0.17 -0.04 6.97 6.70 2dinA20 GLN 58 HE22 -0.15 -0.07 -0.07 -0.04 7.69 7.36 2dinA20 ARG 59 H -0.08 0.41 -0.14 -0.55 8.46 8.10 2dinA20 ARG 59 HA -0.04 -0.15 0.41 -0.75 4.34 3.81 2dinA20 ARG 59 HB2 -0.03 -0.17 0.06 -0.04 1.90 1.73 2dinA20 ARG 59 HB3 -0.06 0.09 0.19 -0.04 1.80 1.97 2dinA20 ARG 59 HG2 -0.06 0.17 0.21 -0.04 1.67 1.94 2dinA20 ARG 59 HG3 -0.04 0.12 -0.19 -0.04 1.67 1.53 2dinA20 ARG 59 HD2 -0.03 -0.14 0.00 -0.04 3.22 3.02 2dinA20 ARG 59 HD3 -0.06 -0.04 -0.07 -0.04 3.22 3.00 2dinA20 ASP 60 H -0.02 -0.00 0.21 -0.55 8.40 8.04 2dinA20 ASP 60 HA -0.02 0.17 0.41 -0.75 4.63 4.44 2dinA20 ASP 60 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 2dinA20 ASP 60 HB3 -0.01 -0.12 0.17 -0.04 2.70 2.69 2dinA20 SER 61 H -0.01 -0.02 -0.02 -0.55 8.46 7.86 2dinA20 SER 61 HA -0.01 -0.09 0.34 -0.75 4.49 3.97 2dinA20 SER 61 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.97 2dinA20 SER 61 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2dinA20 GLY 62 H -0.01 -0.12 0.15 -0.55 8.43 7.91 2dinA20 GLY 62 HA2 -0.01 0.08 0.61 -0.51 4.01 4.18 2dinA20 GLY 62 HA3 -0.01 0.18 0.42 -0.51 4.01 4.09 2dinA20 PRO 63 HA -0.00 0.09 0.41 -0.51 4.44 4.43 2dinA20 PRO 63 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2dinA20 PRO 63 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2dinA20 PRO 63 HG2 -0.01 -0.00 0.02 -0.04 2.03 2.00 2dinA20 PRO 63 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2dinA20 PRO 63 HD2 -0.01 0.23 0.25 -0.04 3.68 4.11 2dinA20 PRO 63 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2dinA20 SER 64 H -0.00 -0.10 -0.59 -0.55 8.46 7.22 2dinA20 SER 64 HA -0.00 0.01 0.36 -0.75 4.49 4.11 2dinA20 SER 64 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.88 2dinA20 SER 64 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 2dinA20 SER 65 H -0.00 0.11 0.12 -0.55 8.46 8.14 2dinA20 SER 65 HA 0.00 0.13 0.69 -0.75 4.49 4.56 2dinA20 SER 65 HB2 0.00 0.05 0.13 -0.04 3.95 4.09 2dinA20 SER 65 HB3 0.00 -0.02 0.25 -0.04 3.93 4.11 2dinA20 GLY 66 H 0.00 0.32 -0.08 -0.55 8.43 8.13 2dinA20 GLY 66 HA2 0.00 0.05 0.14 -0.51 4.01 3.70 2dinA20 GLY 66 HA3 0.00 0.08 0.17 -0.51 4.01 3.76