============================================================================= 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 -1.743 3.205 -4.640 -99.200 -91.000 PHE 17 1.000 -12.371 5.327 -0.717 -99.200 -91.000 PHE 26 1.000 2.564 -0.861 5.987 -99.200 -91.000 TYR 31 0.840 4.386 -9.865 6.910 -99.200 -91.000 TRP 54 1.040 -0.074 1.632 -0.621 -99.200 -91.000 TRP6 54 1.020 -0.036 1.142 1.687 -99.200 -91.000 PHE 55 1.000 -1.289 -3.736 2.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djnA12 GLY 1 HA2 -0.03 -0.04 0.24 -0.51 4.01 3.68 2djnA12 GLY 1 HA3 -0.02 -0.01 0.15 -0.51 4.01 3.63 2djnA12 SER 2 H -0.03 0.13 0.11 -0.55 8.46 8.13 2djnA12 SER 2 HA -0.02 0.43 0.93 -0.75 4.49 5.08 2djnA12 SER 2 HB2 -0.03 0.06 -0.03 -0.04 3.95 3.90 2djnA12 SER 2 HB3 -0.03 -0.08 0.05 -0.04 3.93 3.83 2djnA12 SER 3 H -0.01 0.48 0.10 -0.55 8.46 8.48 2djnA12 SER 3 HA -0.01 0.11 0.92 -0.75 4.49 4.75 2djnA12 SER 3 HB2 -0.01 0.00 -0.05 -0.04 3.95 3.85 2djnA12 SER 3 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 2djnA12 GLY 4 H -0.01 0.12 0.11 -0.55 8.43 8.11 2djnA12 GLY 4 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 2djnA12 GLY 4 HA3 -0.01 0.16 0.56 -0.51 4.01 4.21 2djnA12 SER 5 H -0.01 -0.05 0.07 -0.55 8.46 7.92 2djnA12 SER 5 HA -0.01 0.32 0.88 -0.75 4.49 4.93 2djnA12 SER 5 HB2 -0.02 0.07 -0.21 -0.04 3.95 3.75 2djnA12 SER 5 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.84 2djnA12 SER 6 H -0.01 -0.01 0.12 -0.55 8.46 8.01 2djnA12 SER 6 HA -0.01 0.03 0.30 -0.75 4.49 4.06 2djnA12 SER 6 HB2 -0.00 0.04 0.12 -0.04 3.95 4.07 2djnA12 SER 6 HB3 -0.00 -0.07 -0.05 -0.04 3.93 3.77 2djnA12 GLY 7 H -0.01 -0.07 -0.47 -0.55 8.43 7.33 2djnA12 GLY 7 HA2 -0.01 -0.04 0.24 -0.51 4.01 3.68 2djnA12 GLY 7 HA3 -0.00 -0.00 0.27 -0.51 4.01 3.77 2djnA12 ARG 8 H -0.00 0.15 -0.06 -0.55 8.46 7.99 2djnA12 ARG 8 HA 0.01 0.09 0.78 -0.75 4.34 4.46 2djnA12 ARG 8 HB2 0.00 -0.07 0.01 -0.04 1.90 1.80 2djnA12 ARG 8 HB3 0.00 0.19 -0.25 -0.04 1.80 1.70 2djnA12 ARG 8 HG2 0.00 0.00 -0.07 -0.04 1.67 1.57 2djnA12 ARG 8 HG3 -0.00 -0.01 0.14 -0.04 1.67 1.76 2djnA12 ARG 8 HD2 0.00 -0.02 -0.52 -0.04 3.22 2.65 2djnA12 ARG 8 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.06 2djnA12 LYS 9 H 0.01 0.25 0.05 -0.55 8.42 8.18 2djnA12 LYS 9 HA 0.01 0.12 0.43 -0.75 4.32 4.13 2djnA12 LYS 9 HB2 0.01 0.20 -0.19 -0.04 1.87 1.86 2djnA12 LYS 9 HB3 0.02 -0.08 -0.21 -0.04 1.79 1.47 2djnA12 LYS 9 HG2 0.02 -0.01 -0.25 -0.04 1.46 1.18 2djnA12 LYS 9 HG3 0.02 -0.18 -0.28 -0.04 1.46 0.98 2djnA12 LYS 9 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2djnA12 LYS 9 HD3 0.01 0.06 0.12 -0.04 1.68 1.83 2djnA12 LYS 9 HE2 0.00 0.08 0.03 -0.04 2.99 3.06 2djnA12 LYS 9 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 2djnA12 PRO 10 HA 0.01 0.09 0.47 -0.51 4.44 4.51 2djnA12 PRO 10 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 2djnA12 PRO 10 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2djnA12 PRO 10 HG2 0.01 -0.03 0.13 -0.04 2.03 2.10 2djnA12 PRO 10 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2djnA12 PRO 10 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 2djnA12 PRO 10 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 2djnA12 ARG 11 H 0.02 0.16 -0.07 -0.55 8.46 8.01 2djnA12 ARG 11 HA 0.02 0.18 0.91 -0.75 4.34 4.70 2djnA12 ARG 11 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2djnA12 ARG 11 HB3 0.01 0.06 -0.00 -0.04 1.80 1.83 2djnA12 ARG 11 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 2djnA12 ARG 11 HG3 0.01 -0.04 -0.36 -0.04 1.67 1.24 2djnA12 ARG 11 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.14 2djnA12 ARG 11 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2djnA12 THR 12 H 0.04 0.19 -0.09 -0.55 8.28 7.88 2djnA12 THR 12 HA 0.05 0.13 0.51 -0.75 4.39 4.32 2djnA12 THR 12 HB 0.09 0.23 0.03 -0.04 4.32 4.63 2djnA12 THR 12 HG23 0.11 -0.04 0.02 -0.04 1.22 1.27 2djnA12 ILE 13 H 0.10 0.16 0.11 -0.55 8.25 8.08 2djnA12 ILE 13 HA 0.04 0.09 0.31 -0.75 4.18 3.87 2djnA12 ILE 13 HB 0.34 -0.01 0.01 -0.04 1.89 2.19 2djnA12 ILE 13 HG12 0.06 0.03 0.04 -0.04 1.49 1.58 2djnA12 ILE 13 HG13 0.07 -0.04 0.11 -0.04 1.21 1.31 2djnA12 ILE 13 HG23 0.14 -0.00 0.03 -0.04 0.93 1.06 2djnA12 ILE 13 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 2djnA12 TYR 14 H 0.23 0.02 -0.73 -0.55 8.29 7.26 2djnA12 TYR 14 HA 0.05 0.14 0.76 -0.75 4.56 4.76 2djnA12 TYR 14 HB2 0.16 -0.03 -0.09 -0.04 3.06 3.06 2djnA12 TYR 14 HB3 0.02 -0.01 -0.11 -0.04 2.98 2.84 2djnA12 TYR 14 HD2 0.05 -0.13 -0.33 -0.04 7.15 6.70 2djnA12 TYR 14 HE2 0.09 -0.04 -0.10 -0.04 6.85 6.76 2djnA12 SER 15 H 0.07 0.14 0.10 -0.55 8.46 8.23 2djnA12 SER 15 HA 0.07 0.17 0.42 -0.75 4.49 4.39 2djnA12 SER 15 HB2 0.07 0.15 0.15 -0.04 3.95 4.28 2djnA12 SER 15 HB3 0.12 -0.08 0.13 -0.04 3.93 4.07 2djnA12 SER 16 H 0.08 0.22 0.21 -0.55 8.46 8.43 2djnA12 SER 16 HA 0.06 0.15 0.44 -0.75 4.49 4.38 2djnA12 SER 16 HB2 0.06 0.06 0.08 -0.04 3.95 4.10 2djnA12 SER 16 HB3 0.06 0.10 0.17 -0.04 3.93 4.21 2djnA12 PHE 17 H 0.20 0.07 -0.13 -0.55 8.34 7.93 2djnA12 PHE 17 HA 0.00 0.13 0.45 -0.75 4.62 4.45 2djnA12 PHE 17 HB2 0.00 0.05 0.08 -0.04 3.15 3.25 2djnA12 PHE 17 HB3 0.01 -0.05 0.10 -0.04 3.06 3.07 2djnA12 PHE 17 HD2 -0.00 -0.02 -0.00 -0.04 7.28 7.21 2djnA12 PHE 17 HE2 -0.01 0.10 -0.02 -0.04 7.38 7.41 2djnA12 PHE 17 HZ -0.01 0.10 -0.09 -0.04 7.32 7.27 2djnA12 GLN 18 H 0.04 0.02 -0.24 -0.55 8.47 7.74 2djnA12 GLN 18 HA -0.51 0.10 0.43 -0.75 4.36 3.63 2djnA12 GLN 18 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 2djnA12 GLN 18 HB3 -0.00 0.01 -0.00 -0.04 2.02 1.98 2djnA12 GLN 18 HG2 -0.03 0.17 0.06 -0.04 2.40 2.56 2djnA12 GLN 18 HG3 0.12 -0.10 0.06 -0.04 2.39 2.43 2djnA12 GLN 18 HE21 0.08 0.35 -0.01 -0.04 6.97 7.35 2djnA12 GLN 18 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2djnA12 LEU 19 H -0.03 0.49 -0.33 -0.55 8.37 7.95 2djnA12 LEU 19 HA -0.22 0.02 0.42 -0.75 4.35 3.81 2djnA12 LEU 19 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 2djnA12 LEU 19 HB3 0.04 -0.00 -0.08 -0.04 1.64 1.55 2djnA12 LEU 19 HG 0.17 0.02 -0.18 -0.04 1.64 1.61 2djnA12 LEU 19 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 2djnA12 LEU 19 HD23 0.23 -0.02 -0.06 -0.04 0.89 1.00 2djnA12 ALA 20 H -0.06 0.60 -0.10 -0.55 8.40 8.29 2djnA12 ALA 20 HA -0.02 0.01 0.33 -0.75 4.34 3.90 2djnA12 ALA 20 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 2djnA12 ALA 21 H -0.24 0.33 -0.36 -0.55 8.40 7.59 2djnA12 ALA 21 HA -0.10 0.06 0.47 -0.75 4.34 4.01 2djnA12 ALA 21 HB3 -0.24 0.03 0.04 -0.04 1.41 1.20 2djnA12 LEU 22 H -0.34 0.42 -0.10 -0.55 8.37 7.80 2djnA12 LEU 22 HA -0.41 -0.02 0.37 -0.75 4.35 3.54 2djnA12 LEU 22 HB2 -0.79 0.02 0.29 -0.04 1.64 1.12 2djnA12 LEU 22 HB3 -2.45 -0.01 -0.02 -0.04 1.64 -0.88 2djnA12 LEU 22 HG -0.53 0.17 0.12 -0.04 1.64 1.35 2djnA12 LEU 22 HD13 -1.13 -0.05 -0.14 -0.04 0.93 -0.43 2djnA12 LEU 22 HD23 -0.59 -0.03 -0.01 -0.04 0.89 0.22 2djnA12 GLN 23 H -0.23 0.69 0.00 -0.55 8.47 8.38 2djnA12 GLN 23 HA 0.25 0.02 0.35 -0.75 4.36 4.22 2djnA12 GLN 23 HB2 0.02 0.12 0.04 -0.04 2.15 2.29 2djnA12 GLN 23 HB3 0.09 -0.01 -0.07 -0.04 2.02 1.99 2djnA12 GLN 23 HG2 0.26 -0.00 0.00 -0.04 2.40 2.62 2djnA12 GLN 23 HG3 0.20 -0.02 -0.01 -0.04 2.39 2.53 2djnA12 GLN 23 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.94 2djnA12 GLN 23 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 2djnA12 ARG 24 H -0.04 0.39 -0.35 -0.55 8.46 7.91 2djnA12 ARG 24 HA 0.03 -0.03 0.36 -0.75 4.34 3.95 2djnA12 ARG 24 HB2 -0.02 0.29 0.24 -0.04 1.90 2.37 2djnA12 ARG 24 HB3 -0.02 0.07 0.14 -0.04 1.80 1.95 2djnA12 ARG 24 HG2 0.01 -0.04 0.08 -0.04 1.67 1.68 2djnA12 ARG 24 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2djnA12 ARG 24 HD2 0.00 -0.02 -0.09 -0.04 3.22 3.08 2djnA12 ARG 24 HD3 0.02 0.00 -0.27 -0.04 3.22 2.93 2djnA12 ARG 25 H 0.01 0.58 -0.20 -0.55 8.46 8.30 2djnA12 ARG 25 HA 0.07 -0.02 0.52 -0.75 4.34 4.16 2djnA12 ARG 25 HB2 0.06 0.00 0.10 -0.04 1.90 2.03 2djnA12 ARG 25 HB3 0.31 0.09 0.07 -0.04 1.80 2.24 2djnA12 ARG 25 HG2 0.07 -0.07 -0.04 -0.04 1.67 1.59 2djnA12 ARG 25 HG3 0.17 0.07 -0.07 -0.04 1.67 1.80 2djnA12 ARG 25 HD2 0.05 -0.01 0.05 -0.04 3.22 3.27 2djnA12 ARG 25 HD3 0.03 0.00 -0.00 -0.04 3.22 3.21 2djnA12 PHE 26 H 0.16 0.57 -0.04 -0.55 8.34 8.47 2djnA12 PHE 26 HA 0.09 0.08 0.28 -0.75 4.62 4.31 2djnA12 PHE 26 HB2 0.03 -0.02 0.04 -0.04 3.15 3.16 2djnA12 PHE 26 HB3 0.05 0.08 0.10 -0.04 3.06 3.25 2djnA12 PHE 26 HD2 -0.19 0.00 -0.03 -0.04 7.28 7.03 2djnA12 PHE 26 HE2 -0.12 0.05 -0.01 -0.04 7.38 7.26 2djnA12 PHE 26 HZ -0.16 0.06 -0.40 -0.04 7.32 6.78 2djnA12 GLN 27 H 0.12 0.43 -0.39 -0.55 8.47 8.08 2djnA12 GLN 27 HA -0.12 0.02 0.36 -0.75 4.36 3.86 2djnA12 GLN 27 HB2 0.03 0.11 0.11 -0.04 2.15 2.35 2djnA12 GLN 27 HB3 -0.01 -0.06 -0.03 -0.04 2.02 1.89 2djnA12 GLN 27 HG2 0.10 0.18 -0.00 -0.04 2.40 2.64 2djnA12 GLN 27 HG3 0.04 -0.07 -0.02 -0.04 2.39 2.30 2djnA12 GLN 27 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2djnA12 GLN 27 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 2djnA12 LYS 28 H 0.02 0.29 -0.06 -0.55 8.42 8.11 2djnA12 LYS 28 HA -0.01 -0.05 0.37 -0.75 4.32 3.88 2djnA12 LYS 28 HB2 0.03 0.11 0.21 -0.04 1.87 2.18 2djnA12 LYS 28 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 2djnA12 LYS 28 HG2 0.01 0.03 0.12 -0.04 1.46 1.58 2djnA12 LYS 28 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2djnA12 LYS 28 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 2djnA12 LYS 28 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 2djnA12 LYS 28 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 2djnA12 LYS 28 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 2djnA12 THR 29 H 0.02 0.73 -0.25 -0.55 8.28 8.23 2djnA12 THR 29 HA -0.06 0.05 0.61 -0.75 4.39 4.24 2djnA12 THR 29 HB 0.02 0.06 -0.15 -0.04 4.32 4.20 2djnA12 THR 29 HG23 0.05 -0.04 -0.14 -0.04 1.22 1.05 2djnA12 GLN 30 H -0.24 0.11 0.12 -0.55 8.47 7.92 2djnA12 GLN 30 HA -0.16 0.18 0.58 -0.75 4.36 4.21 2djnA12 GLN 30 HB2 -0.70 -0.06 0.14 -0.04 2.15 1.49 2djnA12 GLN 30 HB3 -0.55 -0.03 0.05 -0.04 2.02 1.45 2djnA12 GLN 30 HG2 -0.50 -0.04 0.05 -0.04 2.40 1.87 2djnA12 GLN 30 HG3 -1.22 0.08 0.05 -0.04 2.39 1.26 2djnA12 GLN 30 HE21 -0.76 -0.05 -0.04 -0.04 6.97 6.08 2djnA12 GLN 30 HE22 -0.31 -0.01 0.02 -0.04 7.69 7.35 2djnA12 TYR 31 H -0.13 0.05 -0.13 -0.55 8.29 7.53 2djnA12 TYR 31 HA 0.08 0.17 0.88 -0.75 4.56 4.93 2djnA12 TYR 31 HB2 0.01 -0.03 0.10 -0.04 3.06 3.11 2djnA12 TYR 31 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 2djnA12 TYR 31 HD2 0.04 0.02 -0.02 -0.04 7.15 7.15 2djnA12 TYR 31 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2djnA12 LEU 32 H -0.01 0.21 0.05 -0.55 8.37 8.08 2djnA12 LEU 32 HA -0.04 0.11 0.64 -0.75 4.35 4.31 2djnA12 LEU 32 HB2 -0.40 0.02 0.04 -0.04 1.64 1.27 2djnA12 LEU 32 HB3 -0.21 -0.09 -0.15 -0.04 1.64 1.16 2djnA12 LEU 32 HG -0.51 0.15 -0.20 -0.04 1.64 1.04 2djnA12 LEU 32 HD13 -0.69 -0.01 -0.13 -0.04 0.93 0.06 2djnA12 LEU 32 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.65 2djnA12 ALA 33 H -0.03 0.11 0.12 -0.55 8.40 8.05 2djnA12 ALA 33 HA -0.01 0.20 0.45 -0.75 4.34 4.23 2djnA12 ALA 33 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 2djnA12 LEU 34 H -0.01 0.18 0.16 -0.55 8.37 8.15 2djnA12 LEU 34 HA -0.02 0.12 0.41 -0.75 4.35 4.11 2djnA12 LEU 34 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 2djnA12 LEU 34 HB3 -0.01 0.00 0.21 -0.04 1.64 1.80 2djnA12 LEU 34 HG -0.01 0.01 -0.31 -0.04 1.64 1.30 2djnA12 LEU 34 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2djnA12 LEU 34 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2djnA12 PRO 35 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2djnA12 PRO 35 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 2djnA12 PRO 35 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2djnA12 PRO 35 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 2djnA12 PRO 35 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 2djnA12 PRO 35 HD2 -0.01 -0.07 0.12 -0.04 3.68 3.67 2djnA12 PRO 35 HD3 -0.01 0.19 0.16 -0.04 3.65 3.94 2djnA12 GLU 36 H -0.03 0.05 -0.59 -0.55 8.60 7.48 2djnA12 GLU 36 HA -0.04 0.13 0.44 -0.75 4.29 4.07 2djnA12 GLU 36 HB2 -0.05 -0.08 0.08 -0.04 2.09 2.00 2djnA12 GLU 36 HB3 -0.06 0.10 -0.02 -0.04 1.99 1.97 2djnA12 GLU 36 HG2 -0.02 0.10 0.01 -0.04 2.34 2.38 2djnA12 GLU 36 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.19 2djnA12 ARG 37 H -0.07 0.63 -0.22 -0.55 8.46 8.24 2djnA12 ARG 37 HA -0.19 0.07 0.33 -0.75 4.34 3.79 2djnA12 ARG 37 HB2 -0.10 0.26 0.03 -0.04 1.90 2.04 2djnA12 ARG 37 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.72 2djnA12 ARG 37 HG2 -0.06 -0.12 -0.14 -0.04 1.67 1.31 2djnA12 ARG 37 HG3 -0.21 0.01 -0.06 -0.04 1.67 1.36 2djnA12 ARG 37 HD2 -0.03 -0.03 -0.05 -0.04 3.22 3.07 2djnA12 ARG 37 HD3 -0.04 -0.01 -0.09 -0.04 3.22 3.03 2djnA12 ALA 38 H -0.04 0.38 -0.26 -0.55 8.40 7.94 2djnA12 ALA 38 HA -0.02 -0.03 0.34 -0.75 4.34 3.87 2djnA12 ALA 38 HB3 -0.01 0.05 0.04 -0.04 1.41 1.44 2djnA12 GLU 39 H -0.03 0.36 -0.40 -0.55 8.60 7.98 2djnA12 GLU 39 HA -0.01 0.03 0.35 -0.75 4.29 3.89 2djnA12 GLU 39 HB2 -0.04 0.32 0.17 -0.04 2.09 2.50 2djnA12 GLU 39 HB3 -0.02 -0.03 -0.00 -0.04 1.99 1.89 2djnA12 GLU 39 HG2 -0.02 0.32 0.17 -0.04 2.34 2.77 2djnA12 GLU 39 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.30 2djnA12 LEU 40 H -0.06 0.43 -0.29 -0.55 8.37 7.91 2djnA12 LEU 40 HA -0.06 0.01 0.43 -0.75 4.35 3.97 2djnA12 LEU 40 HB2 -0.06 0.08 -0.00 -0.04 1.64 1.62 2djnA12 LEU 40 HB3 -0.09 -0.04 0.06 -0.04 1.64 1.54 2djnA12 LEU 40 HG -0.10 0.17 0.10 -0.04 1.64 1.77 2djnA12 LEU 40 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.79 2djnA12 LEU 40 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.75 2djnA12 ALA 41 H -0.03 0.41 -0.43 -0.55 8.40 7.81 2djnA12 ALA 41 HA 0.00 -0.16 0.49 -0.75 4.34 3.92 2djnA12 ALA 41 HB3 0.00 -0.07 -0.11 -0.04 1.41 1.19 2djnA12 ALA 42 H -0.01 0.35 -0.21 -0.55 8.40 7.99 2djnA12 ALA 42 HA 0.01 0.16 0.77 -0.75 4.34 4.53 2djnA12 ALA 42 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 2djnA12 SER 43 H -0.00 0.54 0.12 -0.55 8.46 8.57 2djnA12 SER 43 HA 0.05 0.17 0.73 -0.75 4.49 4.68 2djnA12 SER 43 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 2djnA12 SER 43 HB3 -0.01 -0.05 0.13 -0.04 3.93 3.96 2djnA12 LEU 44 H -0.03 0.24 0.09 -0.55 8.37 8.13 2djnA12 LEU 44 HA -0.09 0.05 0.41 -0.75 4.35 3.96 2djnA12 LEU 44 HB2 -0.07 0.07 0.14 -0.04 1.64 1.74 2djnA12 LEU 44 HB3 -0.20 -0.12 0.14 -0.04 1.64 1.42 2djnA12 LEU 44 HG -0.12 -0.02 0.28 -0.04 1.64 1.74 2djnA12 LEU 44 HD13 -0.21 -0.01 0.06 -0.04 0.93 0.73 2djnA12 LEU 44 HD23 -0.37 0.00 0.02 -0.04 0.89 0.50 2djnA12 GLY 45 H 0.03 0.03 -0.74 -0.55 8.43 7.21 2djnA12 GLY 45 HA2 0.04 0.12 0.13 -0.51 4.01 3.79 2djnA12 GLY 45 HA3 0.07 0.10 0.58 -0.51 4.01 4.25 2djnA12 LEU 46 H 0.02 0.01 -0.06 -0.55 8.37 7.80 2djnA12 LEU 46 HA 0.02 0.21 0.81 -0.75 4.35 4.64 2djnA12 LEU 46 HB2 0.04 0.02 -0.07 -0.04 1.64 1.58 2djnA12 LEU 46 HB3 0.08 -0.15 0.12 -0.04 1.64 1.65 2djnA12 LEU 46 HG 0.03 0.06 -0.35 -0.04 1.64 1.33 2djnA12 LEU 46 HD13 0.10 0.00 -0.08 -0.04 0.93 0.91 2djnA12 LEU 46 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2djnA12 THR 47 H 0.05 0.12 0.19 -0.55 8.28 8.09 2djnA12 THR 47 HA 0.02 0.32 0.98 -0.75 4.39 4.96 2djnA12 THR 47 HB 0.02 0.18 0.02 -0.04 4.32 4.50 2djnA12 THR 47 HG23 0.04 -0.05 0.08 -0.04 1.22 1.24 2djnA12 GLN 48 H 0.02 0.29 0.14 -0.55 8.47 8.37 2djnA12 GLN 48 HA 0.02 0.10 0.25 -0.75 4.36 3.98 2djnA12 GLN 48 HB2 0.02 -0.00 0.08 -0.04 2.15 2.20 2djnA12 GLN 48 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 2djnA12 GLN 48 HG2 -0.01 0.02 -0.08 -0.04 2.40 2.30 2djnA12 GLN 48 HG3 0.00 -0.01 0.07 -0.04 2.39 2.41 2djnA12 GLN 48 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2djnA12 GLN 48 HE22 -0.00 0.03 -0.00 -0.04 7.69 7.68 2djnA12 THR 49 H 0.04 0.08 -0.35 -0.55 8.28 7.50 2djnA12 THR 49 HA 0.05 0.10 0.36 -0.75 4.39 4.15 2djnA12 THR 49 HB 0.05 -0.02 0.02 -0.04 4.32 4.32 2djnA12 THR 49 HG23 0.05 0.02 -0.00 -0.04 1.22 1.24 2djnA12 GLN 50 H 0.08 0.36 -0.22 -0.55 8.47 8.15 2djnA12 GLN 50 HA 0.18 0.13 0.64 -0.75 4.36 4.56 2djnA12 GLN 50 HB2 0.13 -0.04 0.23 -0.04 2.15 2.43 2djnA12 GLN 50 HB3 0.29 0.04 0.02 -0.04 2.02 2.33 2djnA12 GLN 50 HG2 0.09 0.05 0.02 -0.04 2.40 2.53 2djnA12 GLN 50 HG3 0.06 -0.06 0.06 -0.04 2.39 2.40 2djnA12 GLN 50 HE21 -0.04 0.00 0.03 -0.04 6.97 6.92 2djnA12 GLN 50 HE22 -0.18 0.06 0.04 -0.04 7.69 7.56 2djnA12 VAL 51 H 0.12 0.51 0.01 -0.55 8.24 8.33 2djnA12 VAL 51 HA 0.19 0.05 0.35 -0.75 4.13 3.97 2djnA12 VAL 51 HB 0.04 -0.02 -0.08 -0.04 2.12 2.01 2djnA12 VAL 51 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2djnA12 VAL 51 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 2djnA12 LYS 52 H 0.12 0.46 -0.46 -0.55 8.42 7.99 2djnA12 LYS 52 HA 0.11 0.07 0.46 -0.75 4.32 4.21 2djnA12 LYS 52 HB2 0.08 0.11 0.14 -0.04 1.87 2.16 2djnA12 LYS 52 HB3 0.08 -0.03 -0.05 -0.04 1.79 1.76 2djnA12 LYS 52 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 2djnA12 LYS 52 HG3 0.03 0.01 -0.02 -0.04 1.46 1.45 2djnA12 LYS 52 HD2 0.04 0.01 -0.05 -0.04 1.69 1.66 2djnA12 LYS 52 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 2djnA12 LYS 52 HE2 0.03 -0.03 -0.13 -0.04 2.99 2.82 2djnA12 LYS 52 HE3 0.04 -0.07 -0.73 -0.04 2.99 2.19 2djnA12 ILE 53 H 0.16 0.34 -0.14 -0.55 8.25 8.06 2djnA12 ILE 53 HA 0.10 0.04 0.54 -0.75 4.18 4.11 2djnA12 ILE 53 HB 0.15 0.09 0.18 -0.04 1.89 2.27 2djnA12 ILE 53 HG12 0.07 -0.04 0.07 -0.04 1.49 1.55 2djnA12 ILE 53 HG13 0.10 0.16 0.20 -0.04 1.21 1.62 2djnA12 ILE 53 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.92 2djnA12 ILE 53 HD13 0.08 -0.01 0.07 -0.04 0.88 0.97 2djnA12 TRP 54 H 0.32 0.55 -0.10 -0.55 7.97 8.19 2djnA12 TRP 54 HA -0.16 0.02 0.33 -0.75 4.62 4.06 2djnA12 TRP 54 HB2 -0.24 0.05 0.06 -0.04 3.23 3.05 2djnA12 TRP 54 HB3 -0.03 0.08 0.02 -0.04 3.23 3.26 2djnA12 TRP 54 HD1 -1.55 -0.01 -0.07 -0.04 7.22 5.55 2djnA12 TRP 54 HE1 -0.48 -0.03 -0.07 -0.04 10.20 9.57 2djnA12 TRP 54 HE3 -0.82 0.10 -0.77 -0.04 7.59 6.06 2djnA12 TRP 54 HZ2 -0.35 -0.02 -0.06 -0.04 7.44 6.97 2djnA12 TRP 54 HZ3 -1.33 0.08 -0.10 -0.04 7.13 5.74 2djnA12 TRP 54 HH2 -0.58 0.02 -0.16 -0.04 7.19 6.43 2djnA12 PHE 55 H 0.54 0.26 -0.57 -0.55 8.34 8.01 2djnA12 PHE 55 HA 0.30 0.11 0.63 -0.75 4.62 4.90 2djnA12 PHE 55 HB2 0.20 0.12 0.18 -0.04 3.15 3.61 2djnA12 PHE 55 HB3 0.22 0.06 0.08 -0.04 3.06 3.38 2djnA12 PHE 55 HD2 0.26 0.24 0.07 -0.04 7.28 7.81 2djnA12 PHE 55 HE2 -0.04 0.09 -0.08 -0.04 7.38 7.31 2djnA12 PHE 55 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.17 2djnA12 GLN 56 H 0.20 0.24 -0.17 -0.55 8.47 8.21 2djnA12 GLN 56 HA 0.15 0.09 0.57 -0.75 4.36 4.41 2djnA12 GLN 56 HB2 0.12 0.08 0.16 -0.04 2.15 2.47 2djnA12 GLN 56 HB3 0.08 -0.05 0.32 -0.04 2.02 2.33 2djnA12 GLN 56 HG2 0.04 -0.01 -0.12 -0.04 2.40 2.27 2djnA12 GLN 56 HG3 0.07 -0.02 -0.01 -0.04 2.39 2.40 2djnA12 GLN 56 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 2djnA12 GLN 56 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2djnA12 ASN 57 H -0.02 0.57 0.17 -0.55 8.53 8.70 2djnA12 ASN 57 HA -0.06 0.02 0.36 -0.75 4.76 4.33 2djnA12 ASN 57 HB2 -0.15 0.11 0.07 -0.04 2.88 2.88 2djnA12 ASN 57 HB3 -0.16 0.01 -0.03 -0.04 2.79 2.57 2djnA12 ASN 57 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 2djnA12 ASN 57 HD22 -0.07 0.02 0.01 -0.04 7.74 7.65 2djnA12 LYS 58 H -0.28 0.16 -0.79 -0.55 8.42 6.95 2djnA12 LYS 58 HA -0.46 0.02 0.43 -0.75 4.32 3.55 2djnA12 LYS 58 HB2 -0.75 0.13 0.17 -0.04 1.87 1.37 2djnA12 LYS 58 HB3 -1.43 -0.02 -0.04 -0.04 1.79 0.26 2djnA12 LYS 58 HG2 -1.39 -0.10 0.03 -0.04 1.46 -0.04 2djnA12 LYS 58 HG3 -3.06 -0.00 0.05 -0.04 1.46 -1.59 2djnA12 LYS 58 HD2 -0.79 -0.01 0.04 -0.04 1.69 0.89 2djnA12 LYS 58 HD3 -1.05 -0.07 -0.02 -0.04 1.68 0.50 2djnA12 LYS 58 HE2 -1.22 -0.06 -0.04 -0.04 2.99 1.63 2djnA12 LYS 58 HE3 -2.81 0.06 -0.04 -0.04 2.99 0.16 2djnA12 ARG 59 H 0.05 0.43 -0.14 -0.55 8.46 8.24 2djnA12 ARG 59 HA 0.18 0.01 0.42 -0.75 4.34 4.20 2djnA12 ARG 59 HB2 0.12 0.13 0.29 -0.04 1.90 2.41 2djnA12 ARG 59 HB3 0.09 -0.08 0.01 -0.04 1.80 1.78 2djnA12 ARG 59 HG2 -0.08 -0.10 0.09 -0.04 1.67 1.54 2djnA12 ARG 59 HG3 0.29 0.19 0.21 -0.04 1.67 2.31 2djnA12 ARG 59 HD2 0.05 -0.12 -0.03 -0.04 3.22 3.08 2djnA12 ARG 59 HD3 0.01 0.19 -0.07 -0.04 3.22 3.31 2djnA12 SER 60 H 0.02 0.47 -0.15 -0.55 8.46 8.25 2djnA12 SER 60 HA 0.02 -0.02 0.33 -0.75 4.49 4.07 2djnA12 SER 60 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 2djnA12 SER 60 HB3 -0.03 0.11 0.10 -0.04 3.93 4.07 2djnA12 LYS 61 H -0.05 0.32 -0.29 -0.55 8.42 7.84 2djnA12 LYS 61 HA -0.04 0.02 0.36 -0.75 4.32 3.91 2djnA12 LYS 61 HB2 -0.11 0.18 0.17 -0.04 1.87 2.07 2djnA12 LYS 61 HB3 -0.07 -0.05 -0.05 -0.04 1.79 1.58 2djnA12 LYS 61 HG2 -0.08 -0.02 0.06 -0.04 1.46 1.38 2djnA12 LYS 61 HG3 -0.14 -0.06 0.04 -0.04 1.46 1.25 2djnA12 LYS 61 HD2 -0.08 -0.07 0.01 -0.04 1.69 1.52 2djnA12 LYS 61 HD3 -0.07 -0.05 0.01 -0.04 1.68 1.53 2djnA12 LYS 61 HE2 -0.04 -0.00 0.04 -0.04 2.99 2.95 2djnA12 LYS 61 HE3 -0.04 0.05 0.05 -0.04 2.99 3.01 2djnA12 ILE 62 H 0.02 0.33 -0.31 -0.55 8.25 7.73 2djnA12 ILE 62 HA 0.01 -0.09 0.30 -0.75 4.18 3.65 2djnA12 ILE 62 HB 0.01 0.15 0.14 -0.04 1.89 2.16 2djnA12 ILE 62 HG12 0.12 0.20 0.25 -0.04 1.49 2.02 2djnA12 ILE 62 HG13 -0.01 -0.12 0.10 -0.04 1.21 1.14 2djnA12 ILE 62 HG23 -0.02 -0.05 -0.05 -0.04 0.93 0.77 2djnA12 ILE 62 HD13 0.13 -0.04 0.00 -0.04 0.88 0.93 2djnA12 LYS 63 H 0.01 0.32 -0.37 -0.55 8.42 7.82 2djnA12 LYS 63 HA 0.00 -0.10 0.50 -0.75 4.32 3.97 2djnA12 LYS 63 HB2 0.01 0.22 0.15 -0.04 1.87 2.20 2djnA12 LYS 63 HB3 0.00 -0.06 -0.07 -0.04 1.79 1.62 2djnA12 LYS 63 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 2djnA12 LYS 63 HG3 0.02 0.02 0.03 -0.04 1.46 1.48 2djnA12 LYS 63 HD2 0.02 -0.05 -0.00 -0.04 1.69 1.61 2djnA12 LYS 63 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 2djnA12 LYS 63 HE2 0.01 0.06 -0.03 -0.04 2.99 2.99 2djnA12 LYS 63 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2djnA12 LYS 64 H -0.00 0.05 0.24 -0.55 8.42 8.14 2djnA12 LYS 64 HA -0.01 0.17 0.82 -0.75 4.32 4.55 2djnA12 LYS 64 HB2 -0.00 -0.08 0.20 -0.04 1.87 1.95 2djnA12 LYS 64 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.76 2djnA12 LYS 64 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 2djnA12 LYS 64 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2djnA12 LYS 64 HD2 -0.01 0.36 -0.08 -0.04 1.69 1.92 2djnA12 LYS 64 HD3 -0.01 -0.10 0.10 -0.04 1.68 1.63 2djnA12 LYS 64 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.87 2djnA12 LYS 64 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2djnA12 SER 65 H -0.01 0.19 0.17 -0.55 8.46 8.26 2djnA12 SER 65 HA -0.00 0.07 0.71 -0.75 4.49 4.51 2djnA12 SER 65 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.87 2djnA12 SER 65 HB3 -0.01 0.01 0.01 -0.04 3.93 3.91 2djnA12 GLY 66 H -0.00 0.05 0.11 -0.55 8.43 8.05 2djnA12 GLY 66 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 2djnA12 GLY 66 HA3 -0.00 -0.02 0.40 -0.51 4.01 3.88 2djnA12 PRO 67 HA -0.00 0.02 0.45 -0.51 4.44 4.40 2djnA12 PRO 67 HB2 -0.00 0.10 -0.07 -0.04 2.28 2.26 2djnA12 PRO 67 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 2djnA12 PRO 67 HG2 -0.00 0.04 0.02 -0.04 2.03 2.04 2djnA12 PRO 67 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 2djnA12 PRO 67 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 2djnA12 PRO 67 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 2djnA12 SER 68 H -0.01 0.08 0.16 -0.55 8.46 8.15 2djnA12 SER 68 HA -0.01 0.22 0.80 -0.75 4.49 4.75 2djnA12 SER 68 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 2djnA12 SER 68 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 2djnA12 SER 69 H -0.01 0.22 0.15 -0.55 8.46 8.27 2djnA12 SER 69 HA -0.01 0.13 0.66 -0.75 4.49 4.52 2djnA12 SER 69 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2djnA12 SER 69 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2djnA12 GLY 70 H -0.01 0.27 0.08 -0.55 8.43 8.23 2djnA12 GLY 70 HA2 -0.01 0.19 0.49 -0.51 4.01 4.18 2djnA12 GLY 70 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71