============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 14 0.840 -1.469 3.044 -4.405 -99.200 -91.000 PHE 17 1.000 -12.494 6.145 -0.052 -99.200 -91.000 PHE 26 1.000 2.348 -2.161 6.416 -99.200 -91.000 TYR 31 0.840 4.195 -10.455 5.237 -99.200 -91.000 TRP 54 1.040 0.132 1.559 -0.521 -99.200 -91.000 TRP6 54 1.020 0.252 1.031 1.774 -99.200 -91.000 PHE 55 1.000 -1.055 -3.796 2.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djnA17 GLY 1 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.63 2djnA17 GLY 1 HA3 -0.01 -0.00 0.22 -0.51 4.01 3.71 2djnA17 SER 2 H -0.01 0.15 0.02 -0.55 8.46 8.07 2djnA17 SER 2 HA -0.02 0.23 0.74 -0.75 4.49 4.69 2djnA17 SER 2 HB2 -0.02 -0.00 0.15 -0.04 3.95 4.03 2djnA17 SER 2 HB3 -0.02 0.06 0.04 -0.04 3.93 3.98 2djnA17 SER 3 H -0.01 0.19 -0.59 -0.55 8.46 7.50 2djnA17 SER 3 HA -0.01 -0.03 0.34 -0.75 4.49 4.03 2djnA17 SER 3 HB2 -0.01 0.06 0.00 -0.04 3.95 3.97 2djnA17 SER 3 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2djnA17 GLY 4 H -0.01 0.07 0.22 -0.55 8.43 8.16 2djnA17 GLY 4 HA2 -0.02 0.14 0.77 -0.51 4.01 4.39 2djnA17 GLY 4 HA3 -0.02 0.02 0.41 -0.51 4.01 3.91 2djnA17 SER 5 H -0.01 0.14 0.13 -0.55 8.46 8.17 2djnA17 SER 5 HA -0.01 -0.02 0.28 -0.75 4.49 3.99 2djnA17 SER 5 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 2djnA17 SER 5 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 2djnA17 SER 6 H -0.01 -0.15 -0.50 -0.55 8.46 7.25 2djnA17 SER 6 HA -0.00 0.25 0.88 -0.75 4.49 4.86 2djnA17 SER 6 HB2 -0.01 0.17 -0.17 -0.04 3.95 3.91 2djnA17 SER 6 HB3 -0.01 -0.12 0.01 -0.04 3.93 3.77 2djnA17 GLY 7 H -0.01 0.02 0.03 -0.55 8.43 7.93 2djnA17 GLY 7 HA2 0.00 0.10 0.30 -0.51 4.01 3.89 2djnA17 GLY 7 HA3 0.00 -0.08 0.37 -0.51 4.01 3.79 2djnA17 ARG 8 H 0.00 0.03 0.01 -0.55 8.46 7.94 2djnA17 ARG 8 HA 0.01 -0.01 0.24 -0.75 4.34 3.83 2djnA17 ARG 8 HB2 0.00 -0.06 -0.41 -0.04 1.90 1.39 2djnA17 ARG 8 HB3 0.00 0.25 0.11 -0.04 1.80 2.12 2djnA17 ARG 8 HG2 0.01 -0.00 0.09 -0.04 1.67 1.72 2djnA17 ARG 8 HG3 0.01 -0.06 0.01 -0.04 1.67 1.59 2djnA17 ARG 8 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2djnA17 ARG 8 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 2djnA17 LYS 9 H 0.01 -0.06 -0.19 -0.55 8.42 7.63 2djnA17 LYS 9 HA 0.01 0.28 0.71 -0.75 4.32 4.57 2djnA17 LYS 9 HB2 0.01 -0.00 -0.02 -0.04 1.87 1.82 2djnA17 LYS 9 HB3 0.01 0.08 -0.10 -0.04 1.79 1.74 2djnA17 LYS 9 HG2 0.02 -0.10 -0.04 -0.04 1.46 1.30 2djnA17 LYS 9 HG3 0.02 -0.11 -0.52 -0.04 1.46 0.80 2djnA17 LYS 9 HD2 0.02 0.04 -0.23 -0.04 1.69 1.48 2djnA17 LYS 9 HD3 0.01 0.05 -0.14 -0.04 1.68 1.56 2djnA17 LYS 9 HE2 0.01 0.06 -0.05 -0.04 2.99 2.96 2djnA17 LYS 9 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2djnA17 PRO 10 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2djnA17 PRO 10 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 2djnA17 PRO 10 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 2djnA17 PRO 10 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 2djnA17 PRO 10 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2djnA17 PRO 10 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2djnA17 PRO 10 HD3 0.01 0.27 0.23 -0.04 3.65 4.12 2djnA17 ARG 11 H 0.02 0.11 -0.29 -0.55 8.46 7.74 2djnA17 ARG 11 HA 0.02 0.17 0.65 -0.75 4.34 4.44 2djnA17 ARG 11 HB2 0.01 -0.02 0.02 -0.04 1.90 1.86 2djnA17 ARG 11 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2djnA17 ARG 11 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 2djnA17 ARG 11 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 2djnA17 ARG 11 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2djnA17 ARG 11 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 2djnA17 THR 12 H 0.04 0.24 -0.74 -0.55 8.28 7.28 2djnA17 THR 12 HA 0.05 -0.03 0.26 -0.75 4.39 3.92 2djnA17 THR 12 HB 0.10 0.23 0.04 -0.04 4.32 4.64 2djnA17 THR 12 HG23 0.12 -0.05 0.04 -0.04 1.22 1.28 2djnA17 ILE 13 H 0.09 0.09 0.14 -0.55 8.25 8.02 2djnA17 ILE 13 HA 0.01 0.10 0.33 -0.75 4.18 3.87 2djnA17 ILE 13 HB 0.33 -0.02 0.02 -0.04 1.89 2.17 2djnA17 ILE 13 HG12 0.07 -0.07 0.13 -0.04 1.49 1.58 2djnA17 ILE 13 HG13 0.08 0.03 0.05 -0.04 1.21 1.32 2djnA17 ILE 13 HG23 0.06 0.00 0.02 -0.04 0.93 0.97 2djnA17 ILE 13 HD13 0.03 0.02 0.04 -0.04 0.88 0.92 2djnA17 TYR 14 H 0.24 -0.02 -0.91 -0.55 8.29 7.04 2djnA17 TYR 14 HA 0.07 0.14 0.75 -0.75 4.56 4.78 2djnA17 TYR 14 HB2 0.19 -0.05 -0.11 -0.04 3.06 3.05 2djnA17 TYR 14 HB3 0.08 -0.01 -0.11 -0.04 2.98 2.90 2djnA17 TYR 14 HD2 0.11 -0.11 -0.27 -0.04 7.15 6.84 2djnA17 TYR 14 HE2 0.14 -0.05 -0.12 -0.04 6.85 6.77 2djnA17 SER 15 H 0.12 0.14 0.09 -0.55 8.46 8.26 2djnA17 SER 15 HA 0.09 0.18 0.45 -0.75 4.49 4.46 2djnA17 SER 15 HB2 0.12 0.01 0.15 -0.04 3.95 4.19 2djnA17 SER 15 HB3 0.12 -0.11 0.06 -0.04 3.93 3.96 2djnA17 SER 16 H 0.09 0.24 0.21 -0.55 8.46 8.46 2djnA17 SER 16 HA 0.07 0.10 0.38 -0.75 4.49 4.30 2djnA17 SER 16 HB2 0.06 0.05 0.04 -0.04 3.95 4.06 2djnA17 SER 16 HB3 0.06 0.10 0.17 -0.04 3.93 4.22 2djnA17 PHE 17 H 0.21 0.10 -0.13 -0.55 8.34 7.97 2djnA17 PHE 17 HA 0.01 0.09 0.37 -0.75 4.62 4.33 2djnA17 PHE 17 HB2 0.01 0.04 0.09 -0.04 3.15 3.24 2djnA17 PHE 17 HB3 0.01 -0.05 0.07 -0.04 3.06 3.05 2djnA17 PHE 17 HD2 0.00 -0.02 -0.12 -0.04 7.28 7.10 2djnA17 PHE 17 HE2 -0.00 0.04 -0.04 -0.04 7.38 7.34 2djnA17 PHE 17 HZ -0.00 0.04 -0.05 -0.04 7.32 7.27 2djnA17 GLN 18 H 0.25 0.03 -0.29 -0.55 8.47 7.91 2djnA17 GLN 18 HA 0.02 0.08 0.39 -0.75 4.36 4.09 2djnA17 GLN 18 HB2 0.17 0.02 0.10 -0.04 2.15 2.41 2djnA17 GLN 18 HB3 0.13 -0.01 -0.03 -0.04 2.02 2.07 2djnA17 GLN 18 HG2 0.19 0.09 0.05 -0.04 2.40 2.68 2djnA17 GLN 18 HG3 0.27 -0.06 0.05 -0.04 2.39 2.62 2djnA17 GLN 18 HE21 0.08 0.29 0.00 -0.04 6.97 7.31 2djnA17 GLN 18 HE22 0.04 -0.01 -0.04 -0.04 7.69 7.64 2djnA17 LEU 19 H 0.05 0.69 -0.22 -0.55 8.37 8.34 2djnA17 LEU 19 HA -0.18 -0.02 0.37 -0.75 4.35 3.77 2djnA17 LEU 19 HB2 0.06 0.11 0.09 -0.04 1.64 1.86 2djnA17 LEU 19 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.56 2djnA17 LEU 19 HG 0.20 -0.00 -0.22 -0.04 1.64 1.58 2djnA17 LEU 19 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.95 2djnA17 LEU 19 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 2djnA17 ALA 20 H -0.06 0.76 0.02 -0.55 8.40 8.57 2djnA17 ALA 20 HA -0.06 -0.02 0.32 -0.75 4.34 3.83 2djnA17 ALA 20 HB3 -0.13 0.04 0.09 -0.04 1.41 1.36 2djnA17 ALA 21 H -0.26 0.35 -0.39 -0.55 8.40 7.55 2djnA17 ALA 21 HA -0.14 0.05 0.49 -0.75 4.34 3.98 2djnA17 ALA 21 HB3 -0.23 0.03 0.05 -0.04 1.41 1.22 2djnA17 LEU 22 H -0.26 0.57 0.08 -0.55 8.37 8.21 2djnA17 LEU 22 HA -0.30 -0.04 0.38 -0.75 4.35 3.64 2djnA17 LEU 22 HB2 -0.62 0.04 0.27 -0.04 1.64 1.29 2djnA17 LEU 22 HB3 -1.75 -0.03 -0.02 -0.04 1.64 -0.20 2djnA17 LEU 22 HG -0.33 0.12 0.08 -0.04 1.64 1.48 2djnA17 LEU 22 HD13 -0.74 -0.04 -0.16 -0.04 0.93 -0.06 2djnA17 LEU 22 HD23 -0.38 -0.03 0.01 -0.04 0.89 0.45 2djnA17 GLN 23 H -0.25 0.68 -0.06 -0.55 8.47 8.29 2djnA17 GLN 23 HA 0.09 0.01 0.38 -0.75 4.36 4.08 2djnA17 GLN 23 HB2 -0.00 0.12 -0.00 -0.04 2.15 2.22 2djnA17 GLN 23 HB3 0.06 0.00 -0.08 -0.04 2.02 1.96 2djnA17 GLN 23 HG2 0.37 -0.01 -0.01 -0.04 2.40 2.71 2djnA17 GLN 23 HG3 0.22 -0.03 -0.04 -0.04 2.39 2.50 2djnA17 GLN 23 HE21 0.05 -0.00 -0.11 -0.04 6.97 6.87 2djnA17 GLN 23 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.62 2djnA17 ARG 24 H -0.06 0.42 -0.24 -0.55 8.46 8.03 2djnA17 ARG 24 HA 0.01 -0.03 0.36 -0.75 4.34 3.93 2djnA17 ARG 24 HB2 -0.05 0.29 0.27 -0.04 1.90 2.37 2djnA17 ARG 24 HB3 -0.04 0.05 0.12 -0.04 1.80 1.88 2djnA17 ARG 24 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.61 2djnA17 ARG 24 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.65 2djnA17 ARG 24 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.11 2djnA17 ARG 24 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 2djnA17 ARG 25 H -0.02 0.55 -0.38 -0.55 8.46 8.07 2djnA17 ARG 25 HA 0.05 -0.00 0.52 -0.75 4.34 4.16 2djnA17 ARG 25 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 2djnA17 ARG 25 HB3 0.17 0.16 0.18 -0.04 1.80 2.27 2djnA17 ARG 25 HG2 0.12 -0.08 -0.05 -0.04 1.67 1.62 2djnA17 ARG 25 HG3 0.21 0.06 -0.21 -0.04 1.67 1.69 2djnA17 ARG 25 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2djnA17 ARG 25 HD3 0.04 0.03 0.06 -0.04 3.22 3.30 2djnA17 PHE 26 H 0.14 0.48 0.07 -0.55 8.34 8.48 2djnA17 PHE 26 HA 0.18 0.23 0.40 -0.75 4.62 4.67 2djnA17 PHE 26 HB2 -0.29 -0.04 0.12 -0.04 3.15 2.90 2djnA17 PHE 26 HB3 0.01 0.03 0.11 -0.04 3.06 3.17 2djnA17 PHE 26 HD2 -0.38 -0.01 -0.09 -0.04 7.28 6.76 2djnA17 PHE 26 HE2 0.01 0.05 0.03 -0.04 7.38 7.43 2djnA17 PHE 26 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2djnA17 GLN 27 H 0.17 0.52 -0.28 -0.55 8.47 8.33 2djnA17 GLN 27 HA 0.09 -0.03 0.26 -0.75 4.36 3.92 2djnA17 GLN 27 HB2 0.05 0.18 0.06 -0.04 2.15 2.40 2djnA17 GLN 27 HB3 0.04 -0.07 -0.02 -0.04 2.02 1.93 2djnA17 GLN 27 HG2 0.12 -0.07 -0.02 -0.04 2.40 2.40 2djnA17 GLN 27 HG3 0.10 0.25 -0.05 -0.04 2.39 2.64 2djnA17 GLN 27 HE21 0.03 0.12 0.03 -0.04 6.97 7.11 2djnA17 GLN 27 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 2djnA17 LYS 28 H 0.03 0.30 -0.36 -0.55 8.42 7.85 2djnA17 LYS 28 HA -0.00 -0.04 0.44 -0.75 4.32 3.96 2djnA17 LYS 28 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 2djnA17 LYS 28 HB3 0.03 0.17 0.19 -0.04 1.79 2.13 2djnA17 LYS 28 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.30 2djnA17 LYS 28 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2djnA17 LYS 28 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2djnA17 LYS 28 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2djnA17 LYS 28 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2djnA17 LYS 28 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 2djnA17 THR 29 H -0.02 0.48 -0.04 -0.55 8.28 8.15 2djnA17 THR 29 HA -0.07 0.05 0.70 -0.75 4.39 4.32 2djnA17 THR 29 HB -0.00 0.01 -0.13 -0.04 4.32 4.16 2djnA17 THR 29 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 2djnA17 GLN 30 H -0.08 0.08 0.16 -0.55 8.47 8.09 2djnA17 GLN 30 HA -1.07 0.15 0.55 -0.75 4.36 3.24 2djnA17 GLN 30 HB2 0.10 -0.06 0.15 -0.04 2.15 2.29 2djnA17 GLN 30 HB3 0.20 -0.01 0.02 -0.04 2.02 2.20 2djnA17 GLN 30 HG2 0.06 -0.00 0.03 -0.04 2.40 2.44 2djnA17 GLN 30 HG3 -0.65 0.05 0.01 -0.04 2.39 1.77 2djnA17 GLN 30 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2djnA17 GLN 30 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2djnA17 TYR 31 H 0.23 0.02 -0.06 -0.55 8.29 7.93 2djnA17 TYR 31 HA 0.11 0.21 0.86 -0.75 4.56 4.99 2djnA17 TYR 31 HB2 0.00 -0.03 0.01 -0.04 3.06 3.00 2djnA17 TYR 31 HB3 0.01 -0.02 -0.04 -0.04 2.98 2.90 2djnA17 TYR 31 HD2 0.02 -0.12 -0.20 -0.04 7.15 6.81 2djnA17 TYR 31 HE2 0.04 0.01 -0.05 -0.04 6.85 6.82 2djnA17 LEU 32 H -0.00 0.20 0.11 -0.55 8.37 8.13 2djnA17 LEU 32 HA -0.01 0.16 0.87 -0.75 4.35 4.62 2djnA17 LEU 32 HB2 -0.30 -0.02 0.04 -0.04 1.64 1.32 2djnA17 LEU 32 HB3 -0.16 -0.10 -0.14 -0.04 1.64 1.19 2djnA17 LEU 32 HG -0.38 0.07 -0.44 -0.04 1.64 0.85 2djnA17 LEU 32 HD13 -0.69 -0.00 -0.13 -0.04 0.93 0.07 2djnA17 LEU 32 HD23 0.02 0.07 -0.11 -0.04 0.89 0.83 2djnA17 ALA 33 H -0.01 0.16 0.09 -0.55 8.40 8.09 2djnA17 ALA 33 HA 0.01 0.16 0.39 -0.75 4.34 4.15 2djnA17 ALA 33 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2djnA17 LEU 34 H -0.00 0.18 0.17 -0.55 8.37 8.17 2djnA17 LEU 34 HA -0.02 0.11 0.45 -0.75 4.35 4.15 2djnA17 LEU 34 HB2 -0.00 0.05 0.14 -0.04 1.64 1.79 2djnA17 LEU 34 HB3 -0.00 0.00 0.22 -0.04 1.64 1.82 2djnA17 LEU 34 HG -0.01 0.02 -0.29 -0.04 1.64 1.33 2djnA17 LEU 34 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2djnA17 LEU 34 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2djnA17 PRO 35 HA -0.01 0.10 0.38 -0.51 4.44 4.40 2djnA17 PRO 35 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.29 2djnA17 PRO 35 HB3 -0.01 0.07 0.08 -0.04 2.02 2.11 2djnA17 PRO 35 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.98 2djnA17 PRO 35 HG3 -0.01 0.10 0.04 -0.04 2.03 2.13 2djnA17 PRO 35 HD2 -0.01 -0.08 0.11 -0.04 3.68 3.67 2djnA17 PRO 35 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2djnA17 GLU 36 H -0.03 0.04 -0.92 -0.55 8.60 7.15 2djnA17 GLU 36 HA -0.03 0.17 0.53 -0.75 4.29 4.21 2djnA17 GLU 36 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 2djnA17 GLU 36 HB3 -0.05 0.10 -0.03 -0.04 1.99 1.98 2djnA17 GLU 36 HG2 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2djnA17 GLU 36 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.25 2djnA17 ARG 37 H -0.07 0.64 -0.10 -0.55 8.46 8.38 2djnA17 ARG 37 HA -0.18 0.08 0.38 -0.75 4.34 3.87 2djnA17 ARG 37 HB2 -0.14 0.12 0.06 -0.04 1.90 1.90 2djnA17 ARG 37 HB3 -0.07 0.07 0.16 -0.04 1.80 1.92 2djnA17 ARG 37 HG2 -0.07 -0.11 -0.27 -0.04 1.67 1.19 2djnA17 ARG 37 HG3 -0.16 0.00 -0.06 -0.04 1.67 1.41 2djnA17 ARG 37 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 2djnA17 ARG 37 HD3 -0.07 0.05 -0.01 -0.04 3.22 3.15 2djnA17 ALA 38 H -0.04 0.45 -0.10 -0.55 8.40 8.16 2djnA17 ALA 38 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 2djnA17 ALA 38 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 2djnA17 GLU 39 H -0.03 0.21 -0.79 -0.55 8.60 7.44 2djnA17 GLU 39 HA -0.01 0.04 0.34 -0.75 4.29 3.91 2djnA17 GLU 39 HB2 -0.02 0.19 0.19 -0.04 2.09 2.41 2djnA17 GLU 39 HB3 -0.03 0.06 0.07 -0.04 1.99 2.06 2djnA17 GLU 39 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 2djnA17 GLU 39 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 2djnA17 LEU 40 H -0.04 0.44 -0.15 -0.55 8.37 8.06 2djnA17 LEU 40 HA -0.02 0.04 0.47 -0.75 4.35 4.08 2djnA17 LEU 40 HB2 -0.05 0.06 0.07 -0.04 1.64 1.67 2djnA17 LEU 40 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 2djnA17 LEU 40 HG -0.08 0.16 0.12 -0.04 1.64 1.79 2djnA17 LEU 40 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 2djnA17 LEU 40 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2djnA17 ALA 41 H -0.02 0.36 -0.30 -0.55 8.40 7.89 2djnA17 ALA 41 HA 0.02 -0.17 0.36 -0.75 4.34 3.79 2djnA17 ALA 41 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.16 2djnA17 ALA 42 H 0.00 0.52 -0.19 -0.55 8.40 8.18 2djnA17 ALA 42 HA 0.01 0.12 0.67 -0.75 4.34 4.38 2djnA17 ALA 42 HB3 0.00 -0.01 0.05 -0.04 1.41 1.42 2djnA17 SER 43 H 0.01 0.37 -0.11 -0.55 8.46 8.19 2djnA17 SER 43 HA 0.03 0.13 0.69 -0.75 4.49 4.59 2djnA17 SER 43 HB2 0.01 0.04 0.10 -0.04 3.95 4.07 2djnA17 SER 43 HB3 0.01 -0.11 0.18 -0.04 3.93 3.97 2djnA17 LEU 44 H 0.04 0.41 0.17 -0.55 8.37 8.45 2djnA17 LEU 44 HA 0.22 0.06 0.45 -0.75 4.35 4.32 2djnA17 LEU 44 HB2 0.05 0.02 0.10 -0.04 1.64 1.77 2djnA17 LEU 44 HB3 0.11 -0.11 0.12 -0.04 1.64 1.73 2djnA17 LEU 44 HG -0.01 0.02 0.23 -0.04 1.64 1.84 2djnA17 LEU 44 HD13 -0.08 0.00 0.06 -0.04 0.93 0.87 2djnA17 LEU 44 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.77 2djnA17 GLY 45 H 0.04 0.07 -0.68 -0.55 8.43 7.32 2djnA17 GLY 45 HA2 0.02 0.10 0.19 -0.51 4.01 3.82 2djnA17 GLY 45 HA3 0.03 0.09 0.62 -0.51 4.01 4.24 2djnA17 LEU 46 H 0.04 0.02 0.04 -0.55 8.37 7.92 2djnA17 LEU 46 HA 0.03 0.20 0.81 -0.75 4.35 4.64 2djnA17 LEU 46 HB2 0.06 -0.03 -0.06 -0.04 1.64 1.57 2djnA17 LEU 46 HB3 0.09 -0.14 0.14 -0.04 1.64 1.68 2djnA17 LEU 46 HG 0.07 0.05 -0.34 -0.04 1.64 1.38 2djnA17 LEU 46 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.92 2djnA17 LEU 46 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 2djnA17 THR 47 H 0.04 0.11 0.20 -0.55 8.28 8.08 2djnA17 THR 47 HA 0.02 0.32 0.91 -0.75 4.39 4.89 2djnA17 THR 47 HB 0.02 0.19 0.05 -0.04 4.32 4.53 2djnA17 THR 47 HG23 0.03 -0.03 0.07 -0.04 1.22 1.25 2djnA17 GLN 48 H 0.01 0.29 0.16 -0.55 8.47 8.39 2djnA17 GLN 48 HA 0.01 0.09 0.32 -0.75 4.36 4.02 2djnA17 GLN 48 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 2djnA17 GLN 48 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 2djnA17 GLN 48 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2djnA17 GLN 48 HG3 -0.00 0.01 0.06 -0.04 2.39 2.42 2djnA17 GLN 48 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 2djnA17 GLN 48 HE22 -0.00 0.04 0.01 -0.04 7.69 7.69 2djnA17 THR 49 H 0.03 0.05 -0.43 -0.55 8.28 7.39 2djnA17 THR 49 HA 0.05 0.14 0.50 -0.75 4.39 4.33 2djnA17 THR 49 HB 0.04 0.01 -0.02 -0.04 4.32 4.31 2djnA17 THR 49 HG23 0.04 0.03 0.04 -0.04 1.22 1.29 2djnA17 GLN 50 H 0.08 0.38 -0.29 -0.55 8.47 8.10 2djnA17 GLN 50 HA 0.18 0.18 0.68 -0.75 4.36 4.65 2djnA17 GLN 50 HB2 0.11 -0.02 0.26 -0.04 2.15 2.46 2djnA17 GLN 50 HB3 0.25 0.06 -0.01 -0.04 2.02 2.29 2djnA17 GLN 50 HG2 0.06 0.07 0.01 -0.04 2.40 2.50 2djnA17 GLN 50 HG3 0.04 -0.07 0.05 -0.04 2.39 2.37 2djnA17 GLN 50 HE21 -0.20 -0.00 0.03 -0.04 6.97 6.75 2djnA17 GLN 50 HE22 -0.33 0.08 0.04 -0.04 7.69 7.44 2djnA17 VAL 51 H 0.11 0.45 0.05 -0.55 8.24 8.30 2djnA17 VAL 51 HA 0.18 0.08 0.35 -0.75 4.13 3.98 2djnA17 VAL 51 HB 0.01 0.00 0.01 -0.04 2.12 2.10 2djnA17 VAL 51 HG13 -0.15 0.03 -0.10 -0.04 0.97 0.71 2djnA17 VAL 51 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.79 2djnA17 LYS 52 H 0.10 0.19 -0.57 -0.55 8.42 7.59 2djnA17 LYS 52 HA 0.07 0.09 0.48 -0.75 4.32 4.21 2djnA17 LYS 52 HB2 0.06 0.08 0.17 -0.04 1.87 2.13 2djnA17 LYS 52 HB3 0.06 0.00 -0.02 -0.04 1.79 1.79 2djnA17 LYS 52 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2djnA17 LYS 52 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 2djnA17 LYS 52 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 2djnA17 LYS 52 HD3 0.02 0.05 -0.08 -0.04 1.68 1.63 2djnA17 LYS 52 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2djnA17 LYS 52 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2djnA17 ILE 53 H 0.14 0.32 -0.12 -0.55 8.25 8.03 2djnA17 ILE 53 HA 0.08 0.02 0.37 -0.75 4.18 3.89 2djnA17 ILE 53 HB 0.18 0.09 0.12 -0.04 1.89 2.24 2djnA17 ILE 53 HG12 0.06 -0.04 0.09 -0.04 1.49 1.56 2djnA17 ILE 53 HG13 0.09 0.05 0.20 -0.04 1.21 1.51 2djnA17 ILE 53 HG23 0.07 -0.01 0.01 -0.04 0.93 0.96 2djnA17 ILE 53 HD13 0.07 -0.03 0.09 -0.04 0.88 0.97 2djnA17 TRP 54 H 0.36 0.30 -0.66 -0.55 7.97 7.42 2djnA17 TRP 54 HA -0.08 0.04 0.43 -0.75 4.62 4.24 2djnA17 TRP 54 HB2 -0.15 0.07 0.03 -0.04 3.23 3.14 2djnA17 TRP 54 HB3 0.08 0.10 0.08 -0.04 3.23 3.45 2djnA17 TRP 54 HD1 -1.75 -0.00 -0.09 -0.04 7.22 5.34 2djnA17 TRP 54 HE1 -0.44 -0.04 -0.08 -0.04 10.20 9.60 2djnA17 TRP 54 HE3 -0.54 0.11 -0.47 -0.04 7.59 6.64 2djnA17 TRP 54 HZ2 -0.28 -0.03 -0.07 -0.04 7.44 7.02 2djnA17 TRP 54 HZ3 -1.29 0.08 -0.07 -0.04 7.13 5.80 2djnA17 TRP 54 HH2 -0.49 0.02 -0.09 -0.04 7.19 6.59 2djnA17 PHE 55 H 0.71 0.47 -0.02 -0.55 8.34 8.95 2djnA17 PHE 55 HA 0.29 0.04 0.46 -0.75 4.62 4.64 2djnA17 PHE 55 HB2 0.17 0.07 0.26 -0.04 3.15 3.60 2djnA17 PHE 55 HB3 0.17 0.05 0.06 -0.04 3.06 3.31 2djnA17 PHE 55 HD2 0.33 0.22 0.10 -0.04 7.28 7.89 2djnA17 PHE 55 HE2 -0.04 0.05 -0.07 -0.04 7.38 7.27 2djnA17 PHE 55 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.23 2djnA17 GLN 56 H 0.17 0.63 -0.16 -0.55 8.47 8.57 2djnA17 GLN 56 HA 0.02 0.07 0.43 -0.75 4.36 4.13 2djnA17 GLN 56 HB2 0.05 0.06 0.03 -0.04 2.15 2.25 2djnA17 GLN 56 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 2djnA17 GLN 56 HG2 0.00 0.02 -0.10 -0.04 2.40 2.28 2djnA17 GLN 56 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 2djnA17 GLN 56 HE21 0.00 0.04 -0.08 -0.04 6.97 6.89 2djnA17 GLN 56 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.60 2djnA17 ASN 57 H -0.05 0.57 -0.05 -0.55 8.53 8.45 2djnA17 ASN 57 HA -0.09 0.01 0.36 -0.75 4.76 4.29 2djnA17 ASN 57 HB2 -0.20 0.24 0.27 -0.04 2.88 3.15 2djnA17 ASN 57 HB3 -0.21 -0.06 -0.01 -0.04 2.79 2.47 2djnA17 ASN 57 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 2djnA17 ASN 57 HD22 -0.08 -0.02 0.01 -0.04 7.74 7.62 2djnA17 LYS 58 H -0.45 0.52 -0.26 -0.55 8.42 7.69 2djnA17 LYS 58 HA -0.47 -0.02 0.39 -0.75 4.32 3.46 2djnA17 LYS 58 HB2 -1.25 0.23 0.17 -0.04 1.87 0.97 2djnA17 LYS 58 HB3 -0.85 0.09 0.10 -0.04 1.79 1.09 2djnA17 LYS 58 HG2 -1.27 0.01 -0.03 -0.04 1.46 0.13 2djnA17 LYS 58 HG3 -0.64 -0.04 -0.04 -0.04 1.46 0.70 2djnA17 LYS 58 HD2 -0.65 -0.03 -0.02 -0.04 1.69 0.95 2djnA17 LYS 58 HD3 -0.66 -0.04 0.01 -0.04 1.68 0.95 2djnA17 LYS 58 HE2 -1.79 0.09 0.03 -0.04 2.99 1.28 2djnA17 LYS 58 HE3 -3.37 0.01 -0.05 -0.04 2.99 -0.46 2djnA17 ARG 59 H -0.16 0.52 -0.13 -0.55 8.46 8.14 2djnA17 ARG 59 HA 0.05 -0.02 0.37 -0.75 4.34 3.99 2djnA17 ARG 59 HB2 0.03 0.17 0.22 -0.04 1.90 2.28 2djnA17 ARG 59 HB3 0.07 -0.06 0.05 -0.04 1.80 1.82 2djnA17 ARG 59 HG2 0.42 -0.02 0.11 -0.04 1.67 2.14 2djnA17 ARG 59 HG3 0.16 0.00 0.07 -0.04 1.67 1.86 2djnA17 ARG 59 HD2 0.19 0.01 0.09 -0.04 3.22 3.46 2djnA17 ARG 59 HD3 0.27 -0.05 0.04 -0.04 3.22 3.43 2djnA17 SER 60 H -0.10 0.27 -0.93 -0.55 8.46 7.15 2djnA17 SER 60 HA -0.02 0.07 0.65 -0.75 4.49 4.43 2djnA17 SER 60 HB2 -0.05 0.02 0.07 -0.04 3.95 3.96 2djnA17 SER 60 HB3 -0.07 0.05 0.07 -0.04 3.93 3.94 2djnA17 LYS 61 H -0.14 0.41 0.11 -0.55 8.42 8.25 2djnA17 LYS 61 HA -0.07 0.08 0.59 -0.75 4.32 4.16 2djnA17 LYS 61 HB2 -0.11 -0.08 0.10 -0.04 1.87 1.73 2djnA17 LYS 61 HB3 -0.15 0.01 0.10 -0.04 1.79 1.70 2djnA17 LYS 61 HG2 -0.26 -0.11 0.02 -0.04 1.46 1.06 2djnA17 LYS 61 HG3 -0.20 0.31 0.07 -0.04 1.46 1.59 2djnA17 LYS 61 HD2 -0.10 -0.02 -0.35 -0.04 1.69 1.18 2djnA17 LYS 61 HD3 -0.13 -0.07 -0.05 -0.04 1.68 1.38 2djnA17 LYS 61 HE2 -0.24 -0.02 -0.06 -0.04 2.99 2.63 2djnA17 LYS 61 HE3 -0.13 0.00 -0.15 -0.04 2.99 2.66 2djnA17 ILE 62 H -0.09 0.44 -0.18 -0.55 8.25 7.87 2djnA17 ILE 62 HA -0.05 -0.09 0.32 -0.75 4.18 3.60 2djnA17 ILE 62 HB 0.01 0.16 0.06 -0.04 1.89 2.08 2djnA17 ILE 62 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 2djnA17 ILE 62 HG13 -0.09 0.20 -0.19 -0.04 1.21 1.09 2djnA17 ILE 62 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 2djnA17 ILE 62 HD13 0.24 -0.01 -0.06 -0.04 0.88 1.01 2djnA17 LYS 63 H -0.03 0.05 0.23 -0.55 8.42 8.11 2djnA17 LYS 63 HA -0.01 0.05 0.46 -0.75 4.32 4.06 2djnA17 LYS 63 HB2 -0.02 0.02 0.17 -0.04 1.87 2.00 2djnA17 LYS 63 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.78 2djnA17 LYS 63 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.28 2djnA17 LYS 63 HG3 -0.01 0.17 -0.08 -0.04 1.46 1.50 2djnA17 LYS 63 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 2djnA17 LYS 63 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.56 2djnA17 LYS 63 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 2djnA17 LYS 63 HE3 -0.02 0.08 0.01 -0.04 2.99 3.02 2djnA17 LYS 64 H -0.00 0.15 0.21 -0.55 8.42 8.22 2djnA17 LYS 64 HA 0.01 0.00 0.38 -0.75 4.32 3.96 2djnA17 LYS 64 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 2djnA17 LYS 64 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.71 2djnA17 LYS 64 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 2djnA17 LYS 64 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2djnA17 LYS 64 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.51 2djnA17 LYS 64 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2djnA17 LYS 64 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 2djnA17 LYS 64 HE3 0.01 -0.05 0.03 -0.04 2.99 2.95 2djnA17 SER 65 H 0.01 0.08 0.15 -0.55 8.46 8.15 2djnA17 SER 65 HA 0.00 0.06 0.46 -0.75 4.49 4.26 2djnA17 SER 65 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 2djnA17 SER 65 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 2djnA17 GLY 66 H 0.00 0.16 -0.01 -0.55 8.43 8.03 2djnA17 GLY 66 HA2 0.00 -0.05 0.30 -0.51 4.01 3.76 2djnA17 GLY 66 HA3 0.00 0.16 0.63 -0.51 4.01 4.29 2djnA17 PRO 67 HA -0.00 -0.03 0.49 -0.51 4.44 4.39 2djnA17 PRO 67 HB2 -0.00 0.12 0.05 -0.04 2.28 2.41 2djnA17 PRO 67 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.04 2djnA17 PRO 67 HG2 -0.00 0.08 0.09 -0.04 2.03 2.15 2djnA17 PRO 67 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 2djnA17 PRO 67 HD2 0.00 0.21 -0.19 -0.04 3.68 3.66 2djnA17 PRO 67 HD3 0.00 0.08 0.06 -0.04 3.65 3.75 2djnA17 SER 68 H -0.00 0.07 0.24 -0.55 8.46 8.22 2djnA17 SER 68 HA -0.00 0.02 0.33 -0.75 4.49 4.08 2djnA17 SER 68 HB2 -0.00 0.00 0.19 -0.04 3.95 4.09 2djnA17 SER 68 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 2djnA17 SER 69 H -0.01 0.03 0.16 -0.55 8.46 8.09 2djnA17 SER 69 HA -0.01 0.22 0.63 -0.75 4.49 4.58 2djnA17 SER 69 HB2 -0.01 -0.08 0.12 -0.04 3.95 3.94 2djnA17 SER 69 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 2djnA17 GLY 70 H -0.01 0.15 0.06 -0.55 8.43 8.08 2djnA17 GLY 70 HA2 -0.00 0.26 0.73 -0.51 4.01 4.49 2djnA17 GLY 70 HA3 -0.01 0.07 0.15 -0.51 4.01 3.71