============================================================================= 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 -1.711 3.133 -4.493 -99.200 -91.000 PHE 17 1.000 -12.402 5.797 -0.335 -99.200 -91.000 PHE 26 1.000 2.505 -1.533 6.430 -99.200 -91.000 TYR 31 0.840 4.345 -10.067 6.122 -99.200 -91.000 TRP 54 1.040 0.186 1.458 -0.706 -99.200 -91.000 TRP6 54 1.020 -0.067 0.843 1.558 -99.200 -91.000 PHE 55 1.000 -1.255 -3.841 2.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djnA13 GLY 1 HA2 -0.00 -0.05 0.12 -0.51 4.01 3.57 2djnA13 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 2djnA13 SER 2 H -0.00 0.17 0.07 -0.55 8.46 8.15 2djnA13 SER 2 HA -0.00 0.17 0.95 -0.75 4.49 4.85 2djnA13 SER 2 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 2djnA13 SER 2 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 2djnA13 SER 3 H -0.00 0.11 0.11 -0.55 8.46 8.13 2djnA13 SER 3 HA -0.00 0.11 0.47 -0.75 4.49 4.31 2djnA13 SER 3 HB2 -0.00 -0.07 0.19 -0.04 3.95 4.03 2djnA13 SER 3 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 2djnA13 GLY 4 H -0.00 -0.01 0.04 -0.55 8.43 7.92 2djnA13 GLY 4 HA2 -0.00 0.00 0.25 -0.51 4.01 3.75 2djnA13 GLY 4 HA3 -0.00 0.31 0.82 -0.51 4.01 4.63 2djnA13 SER 5 H 0.00 0.09 0.08 -0.55 8.46 8.09 2djnA13 SER 5 HA 0.00 0.22 0.90 -0.75 4.49 4.86 2djnA13 SER 5 HB2 0.00 -0.03 -0.09 -0.04 3.95 3.78 2djnA13 SER 5 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 2djnA13 SER 6 H 0.00 0.16 0.17 -0.55 8.46 8.24 2djnA13 SER 6 HA 0.01 0.06 0.52 -0.75 4.49 4.32 2djnA13 SER 6 HB2 0.01 0.12 -0.24 -0.04 3.95 3.79 2djnA13 SER 6 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 2djnA13 GLY 7 H 0.01 0.10 0.09 -0.55 8.43 8.08 2djnA13 GLY 7 HA2 0.00 0.18 0.65 -0.51 4.01 4.33 2djnA13 GLY 7 HA3 0.01 0.03 0.29 -0.51 4.01 3.83 2djnA13 ARG 8 H 0.01 0.19 0.10 -0.55 8.46 8.20 2djnA13 ARG 8 HA 0.01 0.18 0.94 -0.75 4.34 4.71 2djnA13 ARG 8 HB2 0.01 -0.01 0.15 -0.04 1.90 2.01 2djnA13 ARG 8 HB3 0.01 0.00 -0.00 -0.04 1.80 1.77 2djnA13 ARG 8 HG2 0.01 0.09 -0.11 -0.04 1.67 1.61 2djnA13 ARG 8 HG3 0.00 -0.01 -0.20 -0.04 1.67 1.42 2djnA13 ARG 8 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2djnA13 ARG 8 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 2djnA13 LYS 9 H 0.01 0.28 0.05 -0.55 8.42 8.21 2djnA13 LYS 9 HA 0.01 0.12 0.56 -0.75 4.32 4.26 2djnA13 LYS 9 HB2 0.02 0.09 -0.01 -0.04 1.87 1.93 2djnA13 LYS 9 HB3 0.01 0.11 -0.11 -0.04 1.79 1.76 2djnA13 LYS 9 HG2 0.02 -0.07 -0.19 -0.04 1.46 1.19 2djnA13 LYS 9 HG3 0.03 0.00 -0.29 -0.04 1.46 1.16 2djnA13 LYS 9 HD2 0.03 -0.00 -0.10 -0.04 1.69 1.57 2djnA13 LYS 9 HD3 0.02 0.03 -0.18 -0.04 1.68 1.51 2djnA13 LYS 9 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2djnA13 LYS 9 HE3 0.02 -0.04 -0.19 -0.04 2.99 2.74 2djnA13 PRO 10 HA 0.02 0.08 0.47 -0.51 4.44 4.50 2djnA13 PRO 10 HB2 0.01 0.03 0.01 -0.04 2.28 2.30 2djnA13 PRO 10 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 2djnA13 PRO 10 HG2 0.01 -0.04 0.17 -0.04 2.03 2.13 2djnA13 PRO 10 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2djnA13 PRO 10 HD2 0.01 0.16 0.25 -0.04 3.68 4.07 2djnA13 PRO 10 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 2djnA13 ARG 11 H 0.02 0.17 0.06 -0.55 8.46 8.16 2djnA13 ARG 11 HA 0.03 0.18 0.90 -0.75 4.34 4.70 2djnA13 ARG 11 HB2 0.02 -0.01 -0.00 -0.04 1.90 1.86 2djnA13 ARG 11 HB3 0.02 0.04 0.01 -0.04 1.80 1.83 2djnA13 ARG 11 HG2 0.01 0.06 -0.08 -0.04 1.67 1.62 2djnA13 ARG 11 HG3 0.01 -0.10 -0.31 -0.04 1.67 1.23 2djnA13 ARG 11 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2djnA13 ARG 11 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 2djnA13 THR 12 H 0.04 0.21 0.11 -0.55 8.28 8.09 2djnA13 THR 12 HA 0.05 0.21 0.79 -0.75 4.39 4.69 2djnA13 THR 12 HB 0.10 0.20 0.01 -0.04 4.32 4.60 2djnA13 THR 12 HG23 0.13 -0.03 0.05 -0.04 1.22 1.32 2djnA13 ILE 13 H 0.11 0.20 0.11 -0.55 8.25 8.12 2djnA13 ILE 13 HA 0.02 0.08 0.33 -0.75 4.18 3.86 2djnA13 ILE 13 HB 0.34 0.00 0.02 -0.04 1.89 2.21 2djnA13 ILE 13 HG12 0.09 0.04 0.03 -0.04 1.49 1.60 2djnA13 ILE 13 HG13 0.06 0.01 0.04 -0.04 1.21 1.27 2djnA13 ILE 13 HG23 0.06 0.00 0.03 -0.04 0.93 0.98 2djnA13 ILE 13 HD13 0.08 0.01 0.06 -0.04 0.88 0.99 2djnA13 TYR 14 H 0.23 0.02 -0.71 -0.55 8.29 7.28 2djnA13 TYR 14 HA 0.05 0.17 0.81 -0.75 4.56 4.83 2djnA13 TYR 14 HB2 0.13 -0.03 -0.11 -0.04 3.06 3.01 2djnA13 TYR 14 HB3 0.01 -0.00 -0.13 -0.04 2.98 2.81 2djnA13 TYR 14 HD2 0.08 -0.09 -0.25 -0.04 7.15 6.84 2djnA13 TYR 14 HE2 0.12 -0.03 -0.10 -0.04 6.85 6.80 2djnA13 SER 15 H 0.09 0.17 0.11 -0.55 8.46 8.29 2djnA13 SER 15 HA 0.07 0.13 0.47 -0.75 4.49 4.41 2djnA13 SER 15 HB2 0.10 0.01 0.20 -0.04 3.95 4.22 2djnA13 SER 15 HB3 0.10 -0.09 0.09 -0.04 3.93 4.00 2djnA13 SER 16 H 0.08 0.23 0.22 -0.55 8.46 8.44 2djnA13 SER 16 HA 0.07 0.10 0.36 -0.75 4.49 4.26 2djnA13 SER 16 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 2djnA13 SER 16 HB3 0.06 0.09 0.18 -0.04 3.93 4.22 2djnA13 PHE 17 H 0.20 0.04 -0.36 -0.55 8.34 7.67 2djnA13 PHE 17 HA -0.00 0.12 0.43 -0.75 4.62 4.41 2djnA13 PHE 17 HB2 0.00 0.03 0.07 -0.04 3.15 3.21 2djnA13 PHE 17 HB3 0.00 -0.07 0.09 -0.04 3.06 3.04 2djnA13 PHE 17 HD2 -0.01 -0.01 -0.19 -0.04 7.28 7.03 2djnA13 PHE 17 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.30 2djnA13 PHE 17 HZ -0.01 0.04 -0.07 -0.04 7.32 7.25 2djnA13 GLN 18 H 0.31 0.04 -0.09 -0.55 8.47 8.18 2djnA13 GLN 18 HA 0.16 0.09 0.39 -0.75 4.36 4.24 2djnA13 GLN 18 HB2 0.19 -0.02 0.11 -0.04 2.15 2.38 2djnA13 GLN 18 HB3 0.13 -0.01 0.01 -0.04 2.02 2.11 2djnA13 GLN 18 HG2 0.20 0.16 0.10 -0.04 2.40 2.82 2djnA13 GLN 18 HG3 0.21 -0.08 0.11 -0.04 2.39 2.58 2djnA13 GLN 18 HE21 -0.02 0.07 0.06 -0.04 6.97 7.03 2djnA13 GLN 18 HE22 0.16 -0.20 0.11 -0.04 7.69 7.71 2djnA13 LEU 19 H 0.04 0.59 -0.42 -0.55 8.37 8.04 2djnA13 LEU 19 HA -0.25 0.01 0.46 -0.75 4.35 3.81 2djnA13 LEU 19 HB2 0.04 0.09 0.02 -0.04 1.64 1.75 2djnA13 LEU 19 HB3 0.03 0.02 -0.08 -0.04 1.64 1.56 2djnA13 LEU 19 HG 0.15 -0.04 -0.26 -0.04 1.64 1.45 2djnA13 LEU 19 HD13 0.14 0.00 -0.10 -0.04 0.93 0.93 2djnA13 LEU 19 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 2djnA13 ALA 20 H -0.06 0.71 0.07 -0.55 8.40 8.58 2djnA13 ALA 20 HA -0.06 -0.00 0.34 -0.75 4.34 3.86 2djnA13 ALA 20 HB3 -0.13 0.03 0.12 -0.04 1.41 1.39 2djnA13 ALA 21 H -0.22 0.24 -0.80 -0.55 8.40 7.07 2djnA13 ALA 21 HA -0.13 0.09 0.65 -0.75 4.34 4.20 2djnA13 ALA 21 HB3 -0.20 0.02 0.03 -0.04 1.41 1.21 2djnA13 LEU 22 H -0.27 0.41 0.14 -0.55 8.37 8.11 2djnA13 LEU 22 HA -0.32 -0.01 0.46 -0.75 4.35 3.72 2djnA13 LEU 22 HB2 -0.81 -0.03 0.29 -0.04 1.64 1.06 2djnA13 LEU 22 HB3 -2.31 -0.04 -0.00 -0.04 1.64 -0.75 2djnA13 LEU 22 HG -0.42 0.23 0.15 -0.04 1.64 1.56 2djnA13 LEU 22 HD13 -1.06 -0.05 -0.12 -0.04 0.93 -0.35 2djnA13 LEU 22 HD23 -0.42 -0.03 0.02 -0.04 0.89 0.42 2djnA13 GLN 23 H -0.18 0.63 0.00 -0.55 8.47 8.38 2djnA13 GLN 23 HA 0.32 0.04 0.36 -0.75 4.36 4.32 2djnA13 GLN 23 HB2 0.03 0.06 -0.09 -0.04 2.15 2.11 2djnA13 GLN 23 HB3 0.10 0.04 -0.09 -0.04 2.02 2.04 2djnA13 GLN 23 HG2 0.29 0.02 -0.03 -0.04 2.40 2.64 2djnA13 GLN 23 HG3 0.22 -0.08 -0.04 -0.04 2.39 2.45 2djnA13 GLN 23 HE21 0.13 -0.08 -0.08 -0.04 6.97 6.90 2djnA13 GLN 23 HE22 0.06 0.01 -0.06 -0.04 7.69 7.66 2djnA13 ARG 24 H -0.03 0.26 -0.50 -0.55 8.46 7.63 2djnA13 ARG 24 HA 0.02 0.02 0.39 -0.75 4.34 4.02 2djnA13 ARG 24 HB2 -0.02 0.01 0.16 -0.04 1.90 2.01 2djnA13 ARG 24 HB3 -0.04 0.11 0.27 -0.04 1.80 2.09 2djnA13 ARG 24 HG2 -0.01 -0.01 -0.16 -0.04 1.67 1.45 2djnA13 ARG 24 HG3 -0.00 -0.05 -0.04 -0.04 1.67 1.54 2djnA13 ARG 24 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 2djnA13 ARG 24 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 2djnA13 ARG 25 H 0.02 0.53 -0.23 -0.55 8.46 8.22 2djnA13 ARG 25 HA 0.07 0.00 0.49 -0.75 4.34 4.15 2djnA13 ARG 25 HB2 0.07 -0.01 0.11 -0.04 1.90 2.03 2djnA13 ARG 25 HB3 0.21 0.11 0.16 -0.04 1.80 2.24 2djnA13 ARG 25 HG2 0.19 -0.08 -0.05 -0.04 1.67 1.68 2djnA13 ARG 25 HG3 0.31 0.07 -0.21 -0.04 1.67 1.80 2djnA13 ARG 25 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.19 2djnA13 ARG 25 HD3 0.07 0.03 0.08 -0.04 3.22 3.35 2djnA13 PHE 26 H 0.18 0.51 -0.12 -0.55 8.34 8.36 2djnA13 PHE 26 HA 0.16 0.16 0.37 -0.75 4.62 4.56 2djnA13 PHE 26 HB2 -0.09 -0.04 0.08 -0.04 3.15 3.06 2djnA13 PHE 26 HB3 0.03 0.09 0.11 -0.04 3.06 3.25 2djnA13 PHE 26 HD2 -0.09 0.04 -0.02 -0.04 7.28 7.16 2djnA13 PHE 26 HE2 -0.08 0.04 -0.02 -0.04 7.38 7.27 2djnA13 PHE 26 HZ -0.13 -0.02 -0.09 -0.04 7.32 7.04 2djnA13 GLN 27 H 0.11 0.41 -0.29 -0.55 8.47 8.15 2djnA13 GLN 27 HA -0.17 -0.01 0.26 -0.75 4.36 3.69 2djnA13 GLN 27 HB2 0.00 0.11 0.06 -0.04 2.15 2.28 2djnA13 GLN 27 HB3 -0.03 -0.06 -0.01 -0.04 2.02 1.88 2djnA13 GLN 27 HG2 0.04 -0.06 -0.00 -0.04 2.40 2.33 2djnA13 GLN 27 HG3 0.11 0.23 0.10 -0.04 2.39 2.78 2djnA13 GLN 27 HE21 0.06 -0.01 -0.12 -0.04 6.97 6.86 2djnA13 GLN 27 HE22 0.03 -0.06 -0.10 -0.04 7.69 7.51 2djnA13 LYS 28 H -0.00 0.25 -0.35 -0.55 8.42 7.76 2djnA13 LYS 28 HA -0.03 -0.04 0.38 -0.75 4.32 3.87 2djnA13 LYS 28 HB2 0.03 0.24 0.20 -0.04 1.87 2.29 2djnA13 LYS 28 HB3 0.00 -0.10 0.01 -0.04 1.79 1.65 2djnA13 LYS 28 HG2 0.00 0.08 0.09 -0.04 1.46 1.58 2djnA13 LYS 28 HG3 0.01 -0.07 0.05 -0.04 1.46 1.42 2djnA13 LYS 28 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 2djnA13 LYS 28 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2djnA13 LYS 28 HE2 -0.00 0.03 0.00 -0.04 2.99 2.97 2djnA13 LYS 28 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 2djnA13 THR 29 H -0.01 0.52 -0.09 -0.55 8.28 8.15 2djnA13 THR 29 HA -0.12 0.07 0.70 -0.75 4.39 4.30 2djnA13 THR 29 HB -0.01 0.01 -0.14 -0.04 4.32 4.15 2djnA13 THR 29 HG23 0.06 0.06 -0.12 -0.04 1.22 1.18 2djnA13 GLN 30 H -0.27 0.09 0.14 -0.55 8.47 7.89 2djnA13 GLN 30 HA -0.33 0.17 0.53 -0.75 4.36 3.98 2djnA13 GLN 30 HB2 -0.78 -0.07 0.14 -0.04 2.15 1.40 2djnA13 GLN 30 HB3 -0.63 -0.01 0.02 -0.04 2.02 1.36 2djnA13 GLN 30 HG2 -0.43 0.02 0.03 -0.04 2.40 1.97 2djnA13 GLN 30 HG3 -0.46 0.06 0.01 -0.04 2.39 1.96 2djnA13 GLN 30 HE21 -0.21 0.03 0.03 -0.04 6.97 6.78 2djnA13 GLN 30 HE22 -0.11 -0.02 0.02 -0.04 7.69 7.54 2djnA13 TYR 31 H -0.17 0.05 -0.04 -0.55 8.29 7.58 2djnA13 TYR 31 HA 0.10 0.18 0.92 -0.75 4.56 5.01 2djnA13 TYR 31 HB2 0.02 -0.03 0.00 -0.04 3.06 3.01 2djnA13 TYR 31 HB3 0.03 0.03 0.03 -0.04 2.98 3.02 2djnA13 TYR 31 HD2 0.06 0.04 -0.06 -0.04 7.15 7.15 2djnA13 TYR 31 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 2djnA13 LEU 32 H 0.01 0.15 0.11 -0.55 8.37 8.10 2djnA13 LEU 32 HA 0.00 0.20 0.81 -0.75 4.35 4.61 2djnA13 LEU 32 HB2 -0.27 0.01 0.04 -0.04 1.64 1.38 2djnA13 LEU 32 HB3 -0.11 -0.16 -0.02 -0.04 1.64 1.31 2djnA13 LEU 32 HG -0.28 0.12 -0.26 -0.04 1.64 1.18 2djnA13 LEU 32 HD13 -0.38 -0.00 -0.13 -0.04 0.93 0.38 2djnA13 LEU 32 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 2djnA13 ALA 33 H -0.01 0.08 0.12 -0.55 8.40 8.04 2djnA13 ALA 33 HA -0.00 0.25 0.58 -0.75 4.34 4.41 2djnA13 ALA 33 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 2djnA13 LEU 34 H -0.01 0.18 0.16 -0.55 8.37 8.16 2djnA13 LEU 34 HA -0.01 0.12 0.43 -0.75 4.35 4.13 2djnA13 LEU 34 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 2djnA13 LEU 34 HB3 -0.01 -0.00 0.22 -0.04 1.64 1.81 2djnA13 LEU 34 HG -0.01 0.02 -0.25 -0.04 1.64 1.36 2djnA13 LEU 34 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 2djnA13 LEU 34 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2djnA13 PRO 35 HA -0.01 0.12 0.40 -0.51 4.44 4.44 2djnA13 PRO 35 HB2 -0.00 0.09 -0.06 -0.04 2.28 2.26 2djnA13 PRO 35 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 2djnA13 PRO 35 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 2djnA13 PRO 35 HG3 -0.00 0.12 0.06 -0.04 2.03 2.16 2djnA13 PRO 35 HD2 -0.01 -0.08 0.16 -0.04 3.68 3.71 2djnA13 PRO 35 HD3 -0.00 0.19 0.17 -0.04 3.65 3.96 2djnA13 GLU 36 H -0.01 0.04 -0.42 -0.55 8.60 7.66 2djnA13 GLU 36 HA -0.01 0.13 0.37 -0.75 4.29 4.02 2djnA13 GLU 36 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.10 2djnA13 GLU 36 HB3 -0.04 -0.02 0.06 -0.04 1.99 1.96 2djnA13 GLU 36 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 2djnA13 GLU 36 HG3 -0.01 0.07 -0.06 -0.04 2.34 2.30 2djnA13 ARG 37 H -0.05 0.53 -0.22 -0.55 8.46 8.16 2djnA13 ARG 37 HA -0.13 0.06 0.33 -0.75 4.34 3.85 2djnA13 ARG 37 HB2 -0.10 0.10 0.04 -0.04 1.90 1.89 2djnA13 ARG 37 HB3 -0.05 0.09 0.11 -0.04 1.80 1.91 2djnA13 ARG 37 HG2 -0.04 -0.11 -0.26 -0.04 1.67 1.22 2djnA13 ARG 37 HG3 -0.12 0.02 -0.07 -0.04 1.67 1.46 2djnA13 ARG 37 HD2 -0.01 -0.09 -0.04 -0.04 3.22 3.04 2djnA13 ARG 37 HD3 -0.04 0.06 -0.06 -0.04 3.22 3.14 2djnA13 ALA 38 H -0.02 0.42 -0.20 -0.55 8.40 8.05 2djnA13 ALA 38 HA -0.00 -0.06 0.35 -0.75 4.34 3.87 2djnA13 ALA 38 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 2djnA13 GLU 39 H -0.01 0.35 -0.70 -0.55 8.60 7.69 2djnA13 GLU 39 HA 0.00 0.01 0.42 -0.75 4.29 3.96 2djnA13 GLU 39 HB2 -0.01 0.10 0.20 -0.04 2.09 2.33 2djnA13 GLU 39 HB3 -0.01 0.13 0.14 -0.04 1.99 2.21 2djnA13 GLU 39 HG2 0.00 0.01 -0.00 -0.04 2.34 2.30 2djnA13 GLU 39 HG3 0.01 -0.07 0.03 -0.04 2.34 2.26 2djnA13 LEU 40 H -0.02 0.50 -0.11 -0.55 8.37 8.21 2djnA13 LEU 40 HA 0.00 0.04 0.49 -0.75 4.35 4.13 2djnA13 LEU 40 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 2djnA13 LEU 40 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.62 2djnA13 LEU 40 HG -0.04 0.15 0.13 -0.04 1.64 1.84 2djnA13 LEU 40 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 2djnA13 LEU 40 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 2djnA13 ALA 41 H 0.00 0.32 -0.29 -0.55 8.40 7.89 2djnA13 ALA 41 HA 0.03 -0.16 0.31 -0.75 4.34 3.77 2djnA13 ALA 41 HB3 0.02 -0.06 -0.19 -0.04 1.41 1.14 2djnA13 ALA 42 H 0.01 0.61 -0.05 -0.55 8.40 8.43 2djnA13 ALA 42 HA 0.01 0.11 0.57 -0.75 4.34 4.27 2djnA13 ALA 42 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2djnA13 SER 43 H 0.02 0.56 -0.04 -0.55 8.46 8.45 2djnA13 SER 43 HA 0.04 0.08 0.52 -0.75 4.49 4.38 2djnA13 SER 43 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 2djnA13 SER 43 HB3 0.03 -0.08 0.22 -0.04 3.93 4.06 2djnA13 LEU 44 H 0.06 0.30 0.05 -0.55 8.37 8.23 2djnA13 LEU 44 HA 0.30 0.03 0.39 -0.75 4.35 4.31 2djnA13 LEU 44 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 2djnA13 LEU 44 HB3 0.13 -0.14 0.15 -0.04 1.64 1.75 2djnA13 LEU 44 HG 0.01 0.01 0.24 -0.04 1.64 1.86 2djnA13 LEU 44 HD13 -0.09 -0.05 0.07 -0.04 0.93 0.82 2djnA13 LEU 44 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 2djnA13 GLY 45 H 0.05 0.02 -1.07 -0.55 8.43 6.88 2djnA13 GLY 45 HA2 0.02 0.10 0.24 -0.51 4.01 3.86 2djnA13 GLY 45 HA3 0.01 0.03 0.55 -0.51 4.01 4.09 2djnA13 LEU 46 H 0.04 0.07 0.04 -0.55 8.37 7.97 2djnA13 LEU 46 HA 0.03 0.19 0.86 -0.75 4.35 4.68 2djnA13 LEU 46 HB2 0.07 -0.01 -0.07 -0.04 1.64 1.59 2djnA13 LEU 46 HB3 0.10 -0.17 0.13 -0.04 1.64 1.66 2djnA13 LEU 46 HG 0.08 0.11 -0.39 -0.04 1.64 1.39 2djnA13 LEU 46 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.92 2djnA13 LEU 46 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.90 2djnA13 THR 47 H 0.06 0.13 0.18 -0.55 8.28 8.10 2djnA13 THR 47 HA 0.03 0.30 0.94 -0.75 4.39 4.91 2djnA13 THR 47 HB 0.02 0.18 0.00 -0.04 4.32 4.49 2djnA13 THR 47 HG23 0.04 -0.04 0.03 -0.04 1.22 1.21 2djnA13 GLN 48 H 0.03 0.28 0.15 -0.55 8.47 8.38 2djnA13 GLN 48 HA 0.03 0.09 0.31 -0.75 4.36 4.03 2djnA13 GLN 48 HB2 0.02 -0.00 0.13 -0.04 2.15 2.26 2djnA13 GLN 48 HB3 0.02 0.07 -0.02 -0.04 2.02 2.05 2djnA13 GLN 48 HG2 0.00 0.02 -0.02 -0.04 2.40 2.36 2djnA13 GLN 48 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 2djnA13 GLN 48 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 2djnA13 GLN 48 HE22 0.00 0.04 0.02 -0.04 7.69 7.70 2djnA13 THR 49 H 0.04 0.11 -0.22 -0.55 8.28 7.67 2djnA13 THR 49 HA 0.06 0.10 0.36 -0.75 4.39 4.15 2djnA13 THR 49 HB 0.05 0.01 -0.03 -0.04 4.32 4.31 2djnA13 THR 49 HG23 0.05 0.02 0.03 -0.04 1.22 1.28 2djnA13 GLN 50 H 0.09 0.31 -0.54 -0.55 8.47 7.78 2djnA13 GLN 50 HA 0.18 0.16 0.69 -0.75 4.36 4.64 2djnA13 GLN 50 HB2 0.12 -0.02 0.25 -0.04 2.15 2.47 2djnA13 GLN 50 HB3 0.27 0.04 -0.00 -0.04 2.02 2.29 2djnA13 GLN 50 HG2 0.10 0.06 -0.00 -0.04 2.40 2.51 2djnA13 GLN 50 HG3 0.06 -0.06 0.02 -0.04 2.39 2.37 2djnA13 GLN 50 HE21 0.10 -0.02 -0.00 -0.04 6.97 7.00 2djnA13 GLN 50 HE22 -0.27 0.06 0.03 -0.04 7.69 7.46 2djnA13 VAL 51 H 0.12 0.54 0.10 -0.55 8.24 8.45 2djnA13 VAL 51 HA 0.17 0.05 0.35 -0.75 4.13 3.95 2djnA13 VAL 51 HB 0.05 -0.01 -0.02 -0.04 2.12 2.10 2djnA13 VAL 51 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 2djnA13 VAL 51 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.76 2djnA13 LYS 52 H 0.13 0.44 -0.45 -0.55 8.42 7.98 2djnA13 LYS 52 HA 0.13 0.07 0.47 -0.75 4.32 4.24 2djnA13 LYS 52 HB2 0.09 0.11 0.11 -0.04 1.87 2.14 2djnA13 LYS 52 HB3 0.09 0.01 -0.07 -0.04 1.79 1.77 2djnA13 LYS 52 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2djnA13 LYS 52 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.43 2djnA13 LYS 52 HD2 0.04 0.03 -0.06 -0.04 1.69 1.66 2djnA13 LYS 52 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2djnA13 LYS 52 HE2 0.02 -0.09 -0.17 -0.04 2.99 2.70 2djnA13 LYS 52 HE3 0.04 0.02 -0.29 -0.04 2.99 2.72 2djnA13 ILE 53 H 0.16 0.31 -0.12 -0.55 8.25 8.04 2djnA13 ILE 53 HA 0.10 0.04 0.35 -0.75 4.18 3.92 2djnA13 ILE 53 HB 0.18 0.07 0.14 -0.04 1.89 2.24 2djnA13 ILE 53 HG12 0.08 -0.05 0.08 -0.04 1.49 1.55 2djnA13 ILE 53 HG13 0.10 0.15 0.21 -0.04 1.21 1.63 2djnA13 ILE 53 HG23 0.08 -0.01 -0.03 -0.04 0.93 0.93 2djnA13 ILE 53 HD13 0.08 -0.02 0.07 -0.04 0.88 0.97 2djnA13 TRP 54 H 0.35 0.42 -0.46 -0.55 7.97 7.73 2djnA13 TRP 54 HA -0.06 0.02 0.40 -0.75 4.62 4.23 2djnA13 TRP 54 HB2 -0.15 0.06 0.04 -0.04 3.23 3.14 2djnA13 TRP 54 HB3 0.01 0.06 0.11 -0.04 3.23 3.37 2djnA13 TRP 54 HD1 -1.00 -0.01 -0.08 -0.04 7.22 6.10 2djnA13 TRP 54 HE1 -0.40 -0.03 -0.09 -0.04 10.20 9.64 2djnA13 TRP 54 HE3 -0.54 0.07 -0.16 -0.04 7.59 6.92 2djnA13 TRP 54 HZ2 -0.30 -0.01 -0.11 -0.04 7.44 6.98 2djnA13 TRP 54 HZ3 -1.56 0.10 -0.07 -0.04 7.13 5.55 2djnA13 TRP 54 HH2 -0.46 0.05 -0.25 -0.04 7.19 6.48 2djnA13 PHE 55 H 0.78 0.47 -0.04 -0.55 8.34 9.00 2djnA13 PHE 55 HA 0.00 -0.00 0.36 -0.75 4.62 4.22 2djnA13 PHE 55 HB2 0.23 0.11 0.23 -0.04 3.15 3.68 2djnA13 PHE 55 HB3 0.23 0.07 0.05 -0.04 3.06 3.37 2djnA13 PHE 55 HD2 0.38 0.25 0.13 -0.04 7.28 8.01 2djnA13 PHE 55 HE2 0.07 0.07 -0.06 -0.04 7.38 7.42 2djnA13 PHE 55 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.26 2djnA13 GLN 56 H 0.17 0.33 -0.62 -0.55 8.47 7.80 2djnA13 GLN 56 HA 0.09 0.05 0.44 -0.75 4.36 4.19 2djnA13 GLN 56 HB2 0.11 0.05 0.04 -0.04 2.15 2.30 2djnA13 GLN 56 HB3 0.04 0.10 0.05 -0.04 2.02 2.17 2djnA13 GLN 56 HG2 0.03 -0.00 -0.07 -0.04 2.40 2.32 2djnA13 GLN 56 HG3 0.08 -0.01 0.04 -0.04 2.39 2.45 2djnA13 GLN 56 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2djnA13 GLN 56 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 2djnA13 ASN 57 H -0.15 0.45 -0.11 -0.55 8.53 8.17 2djnA13 ASN 57 HA -0.14 0.03 0.46 -0.75 4.76 4.36 2djnA13 ASN 57 HB2 -0.44 0.04 0.25 -0.04 2.88 2.69 2djnA13 ASN 57 HB3 -0.24 -0.06 0.01 -0.04 2.79 2.46 2djnA13 ASN 57 HD21 -0.08 -0.08 -0.02 -0.04 7.03 6.81 2djnA13 ASN 57 HD22 0.03 -0.08 -0.08 -0.04 7.74 7.57 2djnA13 LYS 58 H -0.83 0.52 0.02 -0.55 8.42 7.57 2djnA13 LYS 58 HA -0.58 0.04 0.18 -0.75 4.32 3.21 2djnA13 LYS 58 HB2 -1.78 -0.04 0.01 -0.04 1.87 0.02 2djnA13 LYS 58 HB3 -1.53 0.07 0.04 -0.04 1.79 0.33 2djnA13 LYS 58 HG2 -2.18 0.02 -0.11 -0.04 1.46 -0.85 2djnA13 LYS 58 HG3 -0.70 -0.01 -0.31 -0.04 1.46 0.39 2djnA13 LYS 58 HD2 -0.32 0.10 -0.04 -0.04 1.69 1.39 2djnA13 LYS 58 HD3 -0.64 -0.04 -0.06 -0.04 1.68 0.90 2djnA13 LYS 58 HE2 -0.12 -0.03 -0.05 -0.04 2.99 2.75 2djnA13 LYS 58 HE3 -0.99 -0.06 -0.08 -0.04 2.99 1.82 2djnA13 ARG 59 H -0.39 0.39 -0.33 -0.55 8.46 7.58 2djnA13 ARG 59 HA 0.14 -0.02 0.30 -0.75 4.34 4.00 2djnA13 ARG 59 HB2 0.02 0.17 0.06 -0.04 1.90 2.12 2djnA13 ARG 59 HB3 0.08 -0.07 0.00 -0.04 1.80 1.78 2djnA13 ARG 59 HG2 0.30 -0.09 0.08 -0.04 1.67 1.92 2djnA13 ARG 59 HG3 0.25 0.27 0.16 -0.04 1.67 2.31 2djnA13 ARG 59 HD2 0.17 0.01 -0.02 -0.04 3.22 3.35 2djnA13 ARG 59 HD3 0.24 -0.00 -0.00 -0.04 3.22 3.41 2djnA13 SER 60 H -0.13 0.47 -0.61 -0.55 8.46 7.64 2djnA13 SER 60 HA -0.03 0.02 0.60 -0.75 4.49 4.33 2djnA13 SER 60 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.96 2djnA13 SER 60 HB3 -0.09 0.16 0.17 -0.04 3.93 4.12 2djnA13 LYS 61 H -0.17 0.44 -0.05 -0.55 8.42 8.09 2djnA13 LYS 61 HA -0.07 0.16 0.80 -0.75 4.32 4.45 2djnA13 LYS 61 HB2 -0.10 -0.03 -0.11 -0.04 1.87 1.59 2djnA13 LYS 61 HB3 -0.17 -0.04 0.03 -0.04 1.79 1.56 2djnA13 LYS 61 HG2 -0.09 -0.08 -0.00 -0.04 1.46 1.25 2djnA13 LYS 61 HG3 -0.08 0.02 -0.07 -0.04 1.46 1.29 2djnA13 LYS 61 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.55 2djnA13 LYS 61 HD3 -0.05 0.10 -0.01 -0.04 1.68 1.68 2djnA13 LYS 61 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.84 2djnA13 LYS 61 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.89 2djnA13 ILE 62 H -0.06 0.21 -0.35 -0.55 8.25 7.50 2djnA13 ILE 62 HA -0.08 -0.03 0.30 -0.75 4.18 3.62 2djnA13 ILE 62 HB 0.03 -0.08 0.06 -0.04 1.89 1.85 2djnA13 ILE 62 HG12 0.20 -0.12 -0.31 -0.04 1.49 1.21 2djnA13 ILE 62 HG13 0.01 0.24 -0.01 -0.04 1.21 1.41 2djnA13 ILE 62 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.90 2djnA13 ILE 62 HD13 0.12 0.00 0.04 -0.04 0.88 1.00 2djnA13 LYS 63 H -0.02 0.10 -0.14 -0.55 8.42 7.80 2djnA13 LYS 63 HA -0.01 0.14 0.54 -0.75 4.32 4.23 2djnA13 LYS 63 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 2djnA13 LYS 63 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.83 2djnA13 LYS 63 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.31 2djnA13 LYS 63 HG3 -0.01 0.08 -0.16 -0.04 1.46 1.33 2djnA13 LYS 63 HD2 -0.01 0.22 0.11 -0.04 1.69 1.98 2djnA13 LYS 63 HD3 -0.00 0.06 0.10 -0.04 1.68 1.80 2djnA13 LYS 63 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 2djnA13 LYS 63 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2djnA13 LYS 64 H -0.02 0.34 0.18 -0.55 8.42 8.37 2djnA13 LYS 64 HA -0.04 0.00 0.33 -0.75 4.32 3.86 2djnA13 LYS 64 HB2 -0.03 -0.07 -0.05 -0.04 1.87 1.68 2djnA13 LYS 64 HB3 -0.04 0.10 0.07 -0.04 1.79 1.88 2djnA13 LYS 64 HG2 -0.01 0.13 0.12 -0.04 1.46 1.66 2djnA13 LYS 64 HG3 -0.01 -0.09 -0.22 -0.04 1.46 1.10 2djnA13 LYS 64 HD2 -0.01 -0.09 -0.11 -0.04 1.69 1.44 2djnA13 LYS 64 HD3 -0.02 0.08 -0.03 -0.04 1.68 1.67 2djnA13 LYS 64 HE2 0.00 0.07 -0.25 -0.04 2.99 2.77 2djnA13 LYS 64 HE3 -0.00 0.09 -0.17 -0.04 2.99 2.88 2djnA13 SER 65 H -0.02 0.10 0.13 -0.55 8.46 8.13 2djnA13 SER 65 HA -0.01 0.12 0.60 -0.75 4.49 4.45 2djnA13 SER 65 HB2 -0.01 -0.04 0.22 -0.04 3.95 4.07 2djnA13 SER 65 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 2djnA13 GLY 66 H -0.01 0.27 -0.01 -0.55 8.43 8.14 2djnA13 GLY 66 HA2 -0.00 0.14 0.54 -0.51 4.01 4.18 2djnA13 GLY 66 HA3 -0.00 -0.05 0.22 -0.51 4.01 3.67 2djnA13 PRO 67 HA -0.00 0.00 0.46 -0.51 4.44 4.39 2djnA13 PRO 67 HB2 -0.00 0.05 -0.05 -0.04 2.28 2.24 2djnA13 PRO 67 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2djnA13 PRO 67 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 2djnA13 PRO 67 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 2djnA13 PRO 67 HD2 -0.00 0.15 0.02 -0.04 3.68 3.81 2djnA13 PRO 67 HD3 -0.01 0.08 -0.00 -0.04 3.65 3.68 2djnA13 SER 68 H -0.00 0.11 0.23 -0.55 8.46 8.25 2djnA13 SER 68 HA -0.00 0.21 0.81 -0.75 4.49 4.76 2djnA13 SER 68 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2djnA13 SER 68 HB3 0.00 0.10 0.04 -0.04 3.93 4.04 2djnA13 SER 69 H 0.00 0.19 0.07 -0.55 8.46 8.18 2djnA13 SER 69 HA -0.00 0.17 0.50 -0.75 4.49 4.41 2djnA13 SER 69 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 2djnA13 SER 69 HB3 -0.00 0.03 0.10 -0.04 3.93 4.02 2djnA13 GLY 70 H -0.00 0.36 -0.92 -0.55 8.43 7.32 2djnA13 GLY 70 HA2 -0.00 0.03 0.10 -0.51 4.01 3.63 2djnA13 GLY 70 HA3 -0.00 0.09 0.12 -0.51 4.01 3.70