============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 18 0.900 2.416 -7.404 6.211 -99.200 -91.000 TYR 33 0.840 -2.248 -3.009 5.056 -99.200 -91.000 TYR 47 0.840 3.412 -9.271 -13.831 -99.200 -91.000 PHE 53 1.000 3.939 -17.497 0.638 -99.200 -91.000 TYR 59 0.840 8.032 -2.534 -1.326 -99.200 -91.000 PHE 70 1.000 -5.114 13.742 8.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2djpA12 GLY 1 HA2 -0.00 -0.03 0.12 -0.51 4.01 3.59 2djpA12 GLY 1 HA3 -0.00 -0.06 0.16 -0.51 4.01 3.60 2djpA12 SER 2 H 0.00 0.08 0.05 -0.55 8.46 8.04 2djpA12 SER 2 HA 0.00 0.09 0.56 -0.75 4.49 4.39 2djpA12 SER 2 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 2djpA12 SER 2 HB3 0.00 -0.02 0.21 -0.04 3.93 4.08 2djpA12 SER 3 H -0.00 0.37 0.22 -0.55 8.46 8.50 2djpA12 SER 3 HA -0.00 -0.03 0.44 -0.75 4.49 4.14 2djpA12 SER 3 HB2 -0.00 0.17 -0.08 -0.04 3.95 4.00 2djpA12 SER 3 HB3 -0.00 0.07 -0.19 -0.04 3.93 3.77 2djpA12 GLY 4 H -0.00 0.10 0.04 -0.55 8.43 8.02 2djpA12 GLY 4 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 2djpA12 GLY 4 HA3 -0.00 0.11 0.46 -0.51 4.01 4.06 2djpA12 SER 5 H -0.00 0.13 0.08 -0.55 8.46 8.12 2djpA12 SER 5 HA -0.00 0.13 0.76 -0.75 4.49 4.62 2djpA12 SER 5 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.96 2djpA12 SER 5 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 2djpA12 SER 6 H -0.01 0.23 0.16 -0.55 8.46 8.29 2djpA12 SER 6 HA -0.01 -0.00 0.30 -0.75 4.49 4.02 2djpA12 SER 6 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 2djpA12 SER 6 HB3 -0.02 0.05 0.11 -0.04 3.93 4.03 2djpA12 GLY 7 H -0.01 0.09 0.06 -0.55 8.43 8.02 2djpA12 GLY 7 HA2 -0.01 0.19 0.76 -0.51 4.01 4.45 2djpA12 GLY 7 HA3 -0.01 0.03 0.38 -0.51 4.01 3.91 2djpA12 CYS 8 H -0.01 0.23 0.01 -0.55 8.50 8.18 2djpA12 CYS 8 HA -0.01 0.17 0.81 -0.75 4.58 4.80 2djpA12 CYS 8 HB2 -0.02 -0.04 -0.04 -0.04 2.97 2.83 2djpA12 CYS 8 HB3 -0.02 0.07 0.06 -0.04 2.97 3.04 2djpA12 SER 9 H -0.01 0.12 0.13 -0.55 8.46 8.15 2djpA12 SER 9 HA -0.01 0.20 0.73 -0.75 4.49 4.67 2djpA12 SER 9 HB2 -0.00 0.07 0.03 -0.04 3.95 4.00 2djpA12 SER 9 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.90 2djpA12 PRO 10 HA -0.01 0.04 0.42 -0.51 4.44 4.38 2djpA12 PRO 10 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 2djpA12 PRO 10 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2djpA12 PRO 10 HG2 0.01 -0.02 0.13 -0.04 2.03 2.11 2djpA12 PRO 10 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2djpA12 PRO 10 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2djpA12 PRO 10 HD3 0.00 0.21 0.22 -0.04 3.65 4.04 2djpA12 VAL 11 H -0.01 0.14 0.20 -0.55 8.24 8.02 2djpA12 VAL 11 HA -0.00 -0.03 0.47 -0.75 4.13 3.81 2djpA12 VAL 11 HB -0.01 -0.00 0.14 -0.04 2.12 2.21 2djpA12 VAL 11 HG13 -0.01 -0.03 -0.12 -0.04 0.97 0.77 2djpA12 VAL 11 HG23 -0.01 0.01 0.06 -0.04 0.95 0.96 2djpA12 ARG 12 H 0.00 0.06 0.25 -0.55 8.46 8.21 2djpA12 ARG 12 HA 0.01 0.20 0.72 -0.75 4.34 4.52 2djpA12 ARG 12 HB2 0.00 -0.07 0.19 -0.04 1.90 1.99 2djpA12 ARG 12 HB3 0.01 -0.02 0.00 -0.04 1.80 1.74 2djpA12 ARG 12 HG2 0.01 0.04 0.01 -0.04 1.67 1.69 2djpA12 ARG 12 HG3 0.01 0.13 0.00 -0.04 1.67 1.77 2djpA12 ARG 12 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 2djpA12 ARG 12 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2djpA12 GLU 13 H -0.00 -0.02 0.13 -0.55 8.60 8.17 2djpA12 GLU 13 HA -0.00 0.11 0.59 -0.75 4.29 4.24 2djpA12 GLU 13 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 2djpA12 GLU 13 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 2djpA12 GLU 13 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2djpA12 GLU 13 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 2djpA12 ARG 14 H -0.01 0.22 0.22 -0.55 8.46 8.34 2djpA12 ARG 14 HA -0.02 0.09 0.66 -0.75 4.34 4.32 2djpA12 ARG 14 HB2 -0.00 0.14 0.02 -0.04 1.90 2.02 2djpA12 ARG 14 HB3 -0.01 -0.03 -0.04 -0.04 1.80 1.68 2djpA12 ARG 14 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.59 2djpA12 ARG 14 HG3 -0.00 0.13 -0.69 -0.04 1.67 1.06 2djpA12 ARG 14 HD2 0.01 0.05 -0.12 -0.04 3.22 3.12 2djpA12 ARG 14 HD3 0.02 0.04 -0.11 -0.04 3.22 3.12 2djpA12 ARG 15 H -0.03 0.23 0.13 -0.55 8.46 8.24 2djpA12 ARG 15 HA -0.02 0.35 0.83 -0.75 4.34 4.74 2djpA12 ARG 15 HB2 -0.07 -0.01 -0.02 -0.04 1.90 1.76 2djpA12 ARG 15 HB3 -0.04 -0.03 -0.18 -0.04 1.80 1.51 2djpA12 ARG 15 HG2 0.10 -0.02 -0.29 -0.04 1.67 1.42 2djpA12 ARG 15 HG3 0.01 0.06 -0.36 -0.04 1.67 1.33 2djpA12 ARG 15 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.09 2djpA12 ARG 15 HD3 0.08 0.08 -0.14 -0.04 3.22 3.21 2djpA12 LEU 16 H -0.04 0.36 0.25 -0.55 8.37 8.39 2djpA12 LEU 16 HA 0.01 0.18 0.96 -0.75 4.35 4.74 2djpA12 LEU 16 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 2djpA12 LEU 16 HB3 -0.10 0.02 0.13 -0.04 1.64 1.65 2djpA12 LEU 16 HG 0.15 -0.02 -0.51 -0.04 1.64 1.21 2djpA12 LEU 16 HD13 0.08 -0.00 0.00 -0.04 0.93 0.97 2djpA12 LEU 16 HD23 0.26 0.00 -0.08 -0.04 0.89 1.03 2djpA12 GLU 17 H 0.04 0.19 0.11 -0.55 8.60 8.39 2djpA12 GLU 17 HA 0.22 0.05 0.42 -0.75 4.29 4.22 2djpA12 GLU 17 HB2 0.01 0.02 0.08 -0.04 2.09 2.17 2djpA12 GLU 17 HB3 0.05 0.01 0.10 -0.04 1.99 2.11 2djpA12 GLU 17 HG2 0.11 -0.01 -0.21 -0.04 2.34 2.19 2djpA12 GLU 17 HG3 0.16 -0.00 -0.11 -0.04 2.34 2.35 2djpA12 HIS 18 H 0.23 0.42 0.22 -0.55 8.41 8.74 2djpA12 HIS 18 HA 0.09 0.15 0.91 -0.75 4.63 5.03 2djpA12 HIS 18 HB2 0.13 0.03 -0.04 -0.04 3.26 3.34 2djpA12 HIS 18 HB3 0.07 0.11 0.21 -0.04 3.20 3.54 2djpA12 HIS 18 HD2 0.20 0.04 -0.06 -0.04 6.97 7.10 2djpA12 HIS 18 HE1 0.05 -0.05 -0.11 -0.04 7.75 7.59 2djpA12 GLN 19 H -0.22 0.20 0.05 -0.55 8.47 7.96 2djpA12 GLN 19 HA -0.01 0.07 0.41 -0.75 4.36 4.08 2djpA12 GLN 19 HB2 -0.07 -0.00 0.10 -0.04 2.15 2.14 2djpA12 GLN 19 HB3 -0.12 -0.02 0.18 -0.04 2.02 2.01 2djpA12 GLN 19 HG2 -0.02 -0.03 -0.00 -0.04 2.40 2.31 2djpA12 GLN 19 HG3 -0.01 0.11 -0.12 -0.04 2.39 2.33 2djpA12 GLN 19 HE21 0.01 0.06 -0.06 -0.04 6.97 6.94 2djpA12 GLN 19 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.56 2djpA12 LEU 20 H 0.08 0.33 0.55 -0.55 8.37 8.78 2djpA12 LEU 20 HA 0.22 -0.14 0.33 -0.75 4.35 4.00 2djpA12 LEU 20 HB2 0.08 -0.15 0.12 -0.04 1.64 1.65 2djpA12 LEU 20 HB3 0.07 0.27 -0.01 -0.04 1.64 1.93 2djpA12 LEU 20 HG 0.08 0.03 -0.09 -0.04 1.64 1.61 2djpA12 LEU 20 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 2djpA12 LEU 20 HD23 -0.06 -0.02 -0.28 -0.04 0.89 0.49 2djpA12 GLU 21 H 0.13 -0.02 0.23 -0.55 8.60 8.40 2djpA12 GLU 21 HA 0.07 0.27 0.86 -0.75 4.29 4.73 2djpA12 GLU 21 HB2 0.08 -0.10 0.09 -0.04 2.09 2.11 2djpA12 GLU 21 HB3 0.05 0.03 -0.03 -0.04 1.99 2.01 2djpA12 GLU 21 HG2 0.02 0.04 0.01 -0.04 2.34 2.38 2djpA12 GLU 21 HG3 0.01 0.17 -0.02 -0.04 2.34 2.46 2djpA12 PRO 22 HA 0.02 0.06 0.45 -0.51 4.44 4.47 2djpA12 PRO 22 HB2 -0.06 0.01 0.17 -0.04 2.28 2.36 2djpA12 PRO 22 HB3 -0.03 0.07 0.13 -0.04 2.02 2.14 2djpA12 PRO 22 HG2 0.00 0.01 0.16 -0.04 2.03 2.17 2djpA12 PRO 22 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 2djpA12 PRO 22 HD2 0.04 0.08 0.20 -0.04 3.68 3.95 2djpA12 PRO 22 HD3 0.04 0.22 0.22 -0.04 3.65 4.09 2djpA12 GLY 23 H 0.28 0.26 0.37 -0.55 8.43 8.78 2djpA12 GLY 23 HA2 0.02 -0.00 0.32 -0.51 4.01 3.84 2djpA12 GLY 23 HA3 0.05 0.15 0.61 -0.51 4.01 4.31 2djpA12 ASP 24 H 0.25 0.33 0.16 -0.55 8.40 8.59 2djpA12 ASP 24 HA 0.10 0.08 0.48 -0.75 4.63 4.54 2djpA12 ASP 24 HB2 0.16 0.14 0.17 -0.04 2.71 3.13 2djpA12 ASP 24 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.67 2djpA12 THR 25 H 0.04 0.16 0.21 -0.55 8.28 8.15 2djpA12 THR 25 HA -0.01 0.23 0.92 -0.75 4.39 4.78 2djpA12 THR 25 HB 0.02 -0.09 0.09 -0.04 4.32 4.31 2djpA12 THR 25 HG23 0.10 0.10 -0.12 -0.04 1.22 1.26 2djpA12 LEU 26 H -0.07 0.25 0.15 -0.55 8.37 8.16 2djpA12 LEU 26 HA -0.06 0.12 0.37 -0.75 4.35 4.02 2djpA12 LEU 26 HB2 -0.04 -0.02 0.17 -0.04 1.64 1.71 2djpA12 LEU 26 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 2djpA12 LEU 26 HG -0.12 -0.00 0.08 -0.04 1.64 1.56 2djpA12 LEU 26 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 2djpA12 LEU 26 HD23 -0.07 0.02 0.03 -0.04 0.89 0.83 2djpA12 ALA 27 H -0.01 0.11 -0.18 -0.55 8.40 7.77 2djpA12 ALA 27 HA -0.00 0.02 0.38 -0.75 4.34 3.99 2djpA12 ALA 27 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2djpA12 GLY 28 H -0.00 0.17 -0.44 -0.55 8.43 7.61 2djpA12 GLY 28 HA2 -0.00 0.09 0.44 -0.51 4.01 4.02 2djpA12 GLY 28 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 2djpA12 LEU 29 H -0.03 0.31 0.02 -0.55 8.37 8.13 2djpA12 LEU 29 HA -0.02 0.07 0.34 -0.75 4.35 3.99 2djpA12 LEU 29 HB2 -0.03 0.00 0.05 -0.04 1.64 1.62 2djpA12 LEU 29 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.60 2djpA12 LEU 29 HG -0.07 -0.02 0.01 -0.04 1.64 1.52 2djpA12 LEU 29 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.67 2djpA12 LEU 29 HD23 -0.42 0.01 -0.06 -0.04 0.89 0.38 2djpA12 ALA 30 H 0.00 0.53 -0.18 -0.55 8.40 8.21 2djpA12 ALA 30 HA 0.03 -0.07 0.15 -0.75 4.34 3.70 2djpA12 ALA 30 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 2djpA12 LEU 31 H 0.01 0.35 -0.14 -0.55 8.37 8.04 2djpA12 LEU 31 HA 0.02 0.05 0.48 -0.75 4.35 4.14 2djpA12 LEU 31 HB2 -0.01 0.05 0.12 -0.04 1.64 1.77 2djpA12 LEU 31 HB3 -0.00 -0.00 0.02 -0.04 1.64 1.61 2djpA12 LEU 31 HG 0.00 -0.04 0.13 -0.04 1.64 1.69 2djpA12 LEU 31 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 2djpA12 LEU 31 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2djpA12 LYS 32 H -0.02 0.58 -0.01 -0.55 8.42 8.42 2djpA12 LYS 32 HA -0.10 -0.05 0.31 -0.75 4.32 3.73 2djpA12 LYS 32 HB2 -0.09 0.10 0.05 -0.04 1.87 1.89 2djpA12 LYS 32 HB3 -0.18 0.04 0.08 -0.04 1.79 1.69 2djpA12 LYS 32 HG2 -0.34 0.05 -0.00 -0.04 1.46 1.12 2djpA12 LYS 32 HG3 -0.13 -0.05 0.01 -0.04 1.46 1.24 2djpA12 LYS 32 HD2 -0.09 -0.08 -0.07 -0.04 1.69 1.40 2djpA12 LYS 32 HD3 -0.42 0.01 -0.08 -0.04 1.68 1.14 2djpA12 LYS 32 HE2 -0.43 0.05 -0.07 -0.04 2.99 2.50 2djpA12 LYS 32 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 2djpA12 TYR 33 H 0.10 0.28 -0.72 -0.55 8.29 7.40 2djpA12 TYR 33 HA -0.00 0.12 0.87 -0.75 4.56 4.80 2djpA12 TYR 33 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.08 2djpA12 TYR 33 HB3 -0.00 -0.01 -0.05 -0.04 2.98 2.88 2djpA12 TYR 33 HD2 -0.03 0.10 -0.05 -0.04 7.15 7.13 2djpA12 TYR 33 HE2 -0.07 -0.04 -0.08 -0.04 6.85 6.61 2djpA12 GLY 34 H 0.14 0.13 0.27 -0.55 8.43 8.43 2djpA12 GLY 34 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 2djpA12 GLY 34 HA3 0.05 0.10 0.75 -0.51 4.01 4.41 2djpA12 VAL 35 H 0.06 0.63 0.40 -0.55 8.24 8.79 2djpA12 VAL 35 HA 0.01 0.20 0.90 -0.75 4.13 4.48 2djpA12 VAL 35 HB -0.00 -0.18 0.21 -0.04 2.12 2.11 2djpA12 VAL 35 HG13 0.01 0.06 -0.11 -0.04 0.97 0.88 2djpA12 VAL 35 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.80 2djpA12 THR 36 H 0.00 0.14 0.20 -0.55 8.28 8.07 2djpA12 THR 36 HA 0.00 0.24 0.85 -0.75 4.39 4.73 2djpA12 THR 36 HB -0.00 0.02 0.14 -0.04 4.32 4.44 2djpA12 THR 36 HG23 0.00 0.07 -0.00 -0.04 1.22 1.25 2djpA12 MET 37 H -0.00 0.23 0.15 -0.55 8.47 8.30 2djpA12 MET 37 HA -0.02 0.12 0.34 -0.75 4.52 4.21 2djpA12 MET 37 HB2 -0.01 0.02 0.07 -0.04 2.15 2.18 2djpA12 MET 37 HB3 -0.02 -0.00 0.01 -0.04 2.03 1.98 2djpA12 MET 37 HG2 -0.01 -0.11 -0.52 -0.04 2.63 1.94 2djpA12 MET 37 HG3 -0.01 0.03 0.04 -0.04 2.56 2.58 2djpA12 MET 37 HE3 -0.01 -0.06 0.02 -0.04 2.10 2.01 2djpA12 GLU 38 H -0.01 0.07 -0.21 -0.55 8.60 7.91 2djpA12 GLU 38 HA -0.01 0.08 0.40 -0.75 4.29 4.00 2djpA12 GLU 38 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 2djpA12 GLU 38 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 2djpA12 GLU 38 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.22 2djpA12 GLU 38 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2djpA12 GLN 39 H -0.01 0.02 -0.21 -0.55 8.47 7.73 2djpA12 GLN 39 HA -0.00 0.06 0.33 -0.75 4.36 3.99 2djpA12 GLN 39 HB2 -0.01 0.04 0.23 -0.04 2.15 2.37 2djpA12 GLN 39 HB3 -0.01 0.11 0.01 -0.04 2.02 2.09 2djpA12 GLN 39 HG2 -0.00 0.05 0.06 -0.04 2.40 2.46 2djpA12 GLN 39 HG3 -0.00 -0.08 0.09 -0.04 2.39 2.36 2djpA12 GLN 39 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 2djpA12 GLN 39 HE22 -0.00 0.08 0.04 -0.04 7.69 7.76 2djpA12 ILE 40 H -0.02 0.36 -0.15 -0.55 8.25 7.89 2djpA12 ILE 40 HA -0.03 0.09 0.37 -0.75 4.18 3.86 2djpA12 ILE 40 HB -0.03 0.01 0.11 -0.04 1.89 1.94 2djpA12 ILE 40 HG12 -0.06 0.05 0.03 -0.04 1.49 1.48 2djpA12 ILE 40 HG13 -0.02 0.06 0.02 -0.04 1.21 1.23 2djpA12 ILE 40 HG23 -0.06 0.03 -0.08 -0.04 0.93 0.78 2djpA12 ILE 40 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 2djpA12 LYS 41 H -0.01 0.41 -0.14 -0.55 8.42 8.12 2djpA12 LYS 41 HA -0.01 0.02 0.38 -0.75 4.32 3.95 2djpA12 LYS 41 HB2 0.02 0.06 0.23 -0.04 1.87 2.14 2djpA12 LYS 41 HB3 0.07 -0.11 0.01 -0.04 1.79 1.72 2djpA12 LYS 41 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2djpA12 LYS 41 HG3 -0.02 0.08 0.11 -0.04 1.46 1.59 2djpA12 LYS 41 HD2 -0.02 -0.11 -0.09 -0.04 1.69 1.44 2djpA12 LYS 41 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.49 2djpA12 LYS 41 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2djpA12 LYS 41 HE3 0.05 -0.00 -0.05 -0.04 2.99 2.94 2djpA12 ARG 42 H 0.02 0.66 0.11 -0.55 8.46 8.70 2djpA12 ARG 42 HA 0.09 -0.04 0.39 -0.75 4.34 4.03 2djpA12 ARG 42 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 2djpA12 ARG 42 HB3 0.01 0.09 0.09 -0.04 1.80 1.94 2djpA12 ARG 42 HG2 0.01 0.07 -0.26 -0.04 1.67 1.45 2djpA12 ARG 42 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.64 2djpA12 ARG 42 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2djpA12 ARG 42 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2djpA12 ALA 43 H 0.02 0.62 -0.42 -0.55 8.40 8.07 2djpA12 ALA 43 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 2djpA12 ALA 43 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2djpA12 ASN 44 H 0.02 0.53 -0.12 -0.55 8.53 8.41 2djpA12 ASN 44 HA 0.02 0.17 0.88 -0.75 4.76 5.08 2djpA12 ASN 44 HB2 -0.07 -0.05 0.13 -0.04 2.88 2.85 2djpA12 ASN 44 HB3 -0.09 -0.05 0.18 -0.04 2.79 2.79 2djpA12 ASN 44 HD21 -0.11 -0.09 0.04 -0.04 7.03 6.83 2djpA12 ASN 44 HD22 -0.01 0.12 0.02 -0.04 7.74 7.83 2djpA12 ARG 45 H 0.07 0.32 -0.23 -0.55 8.46 8.07 2djpA12 ARG 45 HA 0.34 -0.10 0.26 -0.75 4.34 4.08 2djpA12 ARG 45 HB2 -0.05 0.07 -0.11 -0.04 1.90 1.76 2djpA12 ARG 45 HB3 -0.10 -0.03 0.16 -0.04 1.80 1.78 2djpA12 ARG 45 HG2 0.23 0.06 0.09 -0.04 1.67 2.01 2djpA12 ARG 45 HG3 0.08 0.04 -0.10 -0.04 1.67 1.64 2djpA12 ARG 45 HD2 0.27 -0.03 0.03 -0.04 3.22 3.44 2djpA12 ARG 45 HD3 0.12 -0.01 0.01 -0.04 3.22 3.30 2djpA12 LEU 46 H 0.02 0.22 -0.37 -0.55 8.37 7.69 2djpA12 LEU 46 HA -0.13 0.18 0.42 -0.75 4.35 4.07 2djpA12 LEU 46 HB2 -0.03 -0.13 0.06 -0.04 1.64 1.50 2djpA12 LEU 46 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.46 2djpA12 LEU 46 HG -0.10 0.13 0.00 -0.04 1.64 1.63 2djpA12 LEU 46 HD13 -0.11 -0.04 -0.05 -0.04 0.93 0.69 2djpA12 LEU 46 HD23 -0.12 0.01 0.05 -0.04 0.89 0.80 2djpA12 TYR 47 H 0.16 -0.04 -0.50 -0.55 8.29 7.36 2djpA12 TYR 47 HA -0.02 -0.05 0.31 -0.75 4.56 4.04 2djpA12 TYR 47 HB2 -0.01 0.02 -0.04 -0.04 3.06 2.99 2djpA12 TYR 47 HB3 -0.02 -0.09 0.01 -0.04 2.98 2.84 2djpA12 TYR 47 HD2 -0.01 -0.07 -0.11 -0.04 7.15 6.91 2djpA12 TYR 47 HE2 -0.01 0.00 0.03 -0.04 6.85 6.83 2djpA12 THR 48 H 0.01 0.16 0.26 -0.55 8.28 8.16 2djpA12 THR 48 HA -0.06 0.14 0.84 -0.75 4.39 4.56 2djpA12 THR 48 HB -0.05 -0.20 0.13 -0.04 4.32 4.16 2djpA12 THR 48 HG23 -0.15 0.01 -0.29 -0.04 1.22 0.75 2djpA12 ASN 49 H -0.00 0.15 0.14 -0.55 8.53 8.28 2djpA12 ASN 49 HA 0.03 0.04 0.36 -0.75 4.76 4.43 2djpA12 ASN 49 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 2djpA12 ASN 49 HB3 0.02 0.01 0.12 -0.04 2.79 2.90 2djpA12 ASN 49 HD21 0.00 0.01 0.07 -0.04 7.03 7.07 2djpA12 ASN 49 HD22 -0.01 0.03 0.05 -0.04 7.74 7.78 2djpA12 ASP 50 H 0.00 0.03 -0.23 -0.55 8.40 7.65 2djpA12 ASP 50 HA 0.02 0.14 0.86 -0.75 4.63 4.89 2djpA12 ASP 50 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2djpA12 ASP 50 HB3 0.03 0.02 0.03 -0.04 2.70 2.73 2djpA12 SER 51 H 0.05 0.08 0.13 -0.55 8.46 8.17 2djpA12 SER 51 HA 0.04 0.06 0.33 -0.75 4.49 4.16 2djpA12 SER 51 HB2 0.17 0.04 0.06 -0.04 3.95 4.18 2djpA12 SER 51 HB3 0.23 -0.14 0.14 -0.04 3.93 4.11 2djpA12 ILE 52 H -0.07 0.08 0.19 -0.55 8.25 7.90 2djpA12 ILE 52 HA -0.06 0.28 0.57 -0.75 4.18 4.22 2djpA12 ILE 52 HB -0.14 0.05 0.04 -0.04 1.89 1.80 2djpA12 ILE 52 HG12 -0.26 -0.06 0.09 -0.04 1.49 1.22 2djpA12 ILE 52 HG13 -0.51 0.04 -0.10 -0.04 1.21 0.61 2djpA12 ILE 52 HG23 -0.08 0.03 -0.00 -0.04 0.93 0.84 2djpA12 ILE 52 HD13 -0.27 0.00 -0.09 -0.04 0.88 0.48 2djpA12 PHE 53 H -0.06 -0.02 -0.16 -0.55 8.34 7.55 2djpA12 PHE 53 HA -0.00 0.08 0.21 -0.75 4.62 4.15 2djpA12 PHE 53 HB2 -0.00 -0.07 -0.05 -0.04 3.15 2.99 2djpA12 PHE 53 HB3 -0.00 0.10 -0.04 -0.04 3.06 3.08 2djpA12 PHE 53 HD2 0.00 0.03 -0.00 -0.04 7.28 7.27 2djpA12 PHE 53 HE2 0.01 -0.08 0.09 -0.04 7.38 7.36 2djpA12 PHE 53 HZ 0.01 0.25 0.01 -0.04 7.32 7.55 2djpA12 LEU 54 H 0.08 0.06 -1.11 -0.55 8.37 6.85 2djpA12 LEU 54 HA 0.05 -0.04 0.26 -0.75 4.35 3.86 2djpA12 LEU 54 HB2 -0.00 0.05 0.03 -0.04 1.64 1.69 2djpA12 LEU 54 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 2djpA12 LEU 54 HG 0.04 0.03 -0.11 -0.04 1.64 1.56 2djpA12 LEU 54 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2djpA12 LEU 54 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 2djpA12 LYS 55 H -0.00 0.42 -0.27 -0.55 8.42 8.01 2djpA12 LYS 55 HA -0.00 0.06 0.51 -0.75 4.32 4.13 2djpA12 LYS 55 HB2 -0.06 0.04 -0.05 -0.04 1.87 1.77 2djpA12 LYS 55 HB3 -0.05 -0.18 0.15 -0.04 1.79 1.68 2djpA12 LYS 55 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.35 2djpA12 LYS 55 HG3 -0.07 0.05 0.05 -0.04 1.46 1.46 2djpA12 LYS 55 HD2 -0.14 -0.01 0.04 -0.04 1.69 1.55 2djpA12 LYS 55 HD3 -0.10 -0.02 0.08 -0.04 1.68 1.60 2djpA12 LYS 55 HE2 -0.06 -0.03 0.01 -0.04 2.99 2.88 2djpA12 LYS 55 HE3 -0.09 0.05 0.02 -0.04 2.99 2.93 2djpA12 LYS 56 H -0.00 -0.02 0.17 -0.55 8.42 8.02 2djpA12 LYS 56 HA 0.04 0.31 0.94 -0.75 4.32 4.85 2djpA12 LYS 56 HB2 0.02 0.05 -0.02 -0.04 1.87 1.89 2djpA12 LYS 56 HB3 0.02 -0.08 0.12 -0.04 1.79 1.81 2djpA12 LYS 56 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.35 2djpA12 LYS 56 HG3 0.03 0.02 -0.12 -0.04 1.46 1.34 2djpA12 LYS 56 HD2 0.04 0.10 0.09 -0.04 1.69 1.88 2djpA12 LYS 56 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2djpA12 LYS 56 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2djpA12 LYS 56 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2djpA12 THR 57 H 0.00 0.03 0.21 -0.55 8.28 7.97 2djpA12 THR 57 HA 0.04 0.14 1.09 -0.75 4.39 4.91 2djpA12 THR 57 HB 0.13 -0.01 -0.12 -0.04 4.32 4.28 2djpA12 THR 57 HG23 0.05 0.01 -0.12 -0.04 1.22 1.13 2djpA12 LEU 58 H 0.05 0.43 0.29 -0.55 8.37 8.60 2djpA12 LEU 58 HA -0.39 0.18 0.98 -0.75 4.35 4.36 2djpA12 LEU 58 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 2djpA12 LEU 58 HB3 -0.12 0.08 -0.04 -0.04 1.64 1.52 2djpA12 LEU 58 HG -0.08 -0.01 -0.33 -0.04 1.64 1.18 2djpA12 LEU 58 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.64 2djpA12 LEU 58 HD23 -0.20 0.08 -0.07 -0.04 0.89 0.67 2djpA12 TYR 59 H -0.60 0.16 0.13 -0.55 8.29 7.43 2djpA12 TYR 59 HA -0.01 0.35 0.72 -0.75 4.56 4.87 2djpA12 TYR 59 HB2 -0.03 0.04 -0.09 -0.04 3.06 2.94 2djpA12 TYR 59 HB3 -0.02 -0.05 -0.16 -0.04 2.98 2.71 2djpA12 TYR 59 HD2 -0.00 0.00 -0.22 -0.04 7.15 6.89 2djpA12 TYR 59 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 2djpA12 ILE 60 H 0.01 0.33 0.29 -0.55 8.25 8.34 2djpA12 ILE 60 HA -0.12 0.22 0.94 -0.75 4.18 4.46 2djpA12 ILE 60 HB -0.57 -0.05 0.10 -0.04 1.89 1.33 2djpA12 ILE 60 HG12 -0.10 0.07 -0.22 -0.04 1.49 1.20 2djpA12 ILE 60 HG13 -0.37 -0.01 -0.10 -0.04 1.21 0.70 2djpA12 ILE 60 HG23 -0.65 0.01 -0.17 -0.04 0.93 0.09 2djpA12 ILE 60 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.55 2djpA12 PRO 61 HA -0.03 0.33 0.60 -0.51 4.44 4.82 2djpA12 PRO 61 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 2djpA12 PRO 61 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2djpA12 PRO 61 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.00 2djpA12 PRO 61 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.97 2djpA12 PRO 61 HD2 -0.10 0.03 0.21 -0.04 3.68 3.78 2djpA12 PRO 61 HD3 -0.03 0.25 0.13 -0.04 3.65 3.95 2djpA12 ILE 62 H -0.04 0.71 0.33 -0.55 8.25 8.70 2djpA12 ILE 62 HA -0.03 0.08 0.63 -0.75 4.18 4.10 2djpA12 ILE 62 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 2djpA12 ILE 62 HG12 -0.06 0.00 -0.14 -0.04 1.49 1.25 2djpA12 ILE 62 HG13 -0.06 0.12 -0.10 -0.04 1.21 1.13 2djpA12 ILE 62 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 2djpA12 ILE 62 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 2djpA12 LEU 63 H 0.00 0.23 0.09 -0.55 8.37 8.14 2djpA12 LEU 63 HA 0.01 0.22 0.90 -0.75 4.35 4.73 2djpA12 LEU 63 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2djpA12 LEU 63 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 2djpA12 LEU 63 HG 0.00 0.06 -0.08 -0.04 1.64 1.59 2djpA12 LEU 63 HD13 -0.01 -0.04 -0.32 -0.04 0.93 0.52 2djpA12 LEU 63 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2djpA12 THR 64 H 0.02 0.35 0.07 -0.55 8.28 8.17 2djpA12 THR 64 HA 0.02 0.13 0.93 -0.75 4.39 4.72 2djpA12 THR 64 HB 0.03 0.06 -0.10 -0.04 4.32 4.27 2djpA12 THR 64 HG23 0.03 0.04 -0.22 -0.04 1.22 1.03 2djpA12 GLU 65 H 0.01 0.15 0.09 -0.55 8.60 8.31 2djpA12 GLU 65 HA 0.01 0.06 0.39 -0.75 4.29 4.00 2djpA12 GLU 65 HB2 0.01 0.04 0.21 -0.04 2.09 2.31 2djpA12 GLU 65 HB3 0.01 -0.10 0.10 -0.04 1.99 1.96 2djpA12 GLU 65 HG2 0.01 0.02 0.07 -0.04 2.34 2.39 2djpA12 GLU 65 HG3 0.01 0.04 0.13 -0.04 2.34 2.47 2djpA12 PRO 66 HA 0.04 0.15 0.34 -0.51 4.44 4.47 2djpA12 PRO 66 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 2djpA12 PRO 66 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 2djpA12 PRO 66 HG2 0.01 -0.03 0.01 -0.04 2.03 1.99 2djpA12 PRO 66 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2djpA12 PRO 66 HD2 0.01 -0.05 0.21 -0.04 3.68 3.82 2djpA12 PRO 66 HD3 0.02 0.33 0.21 -0.04 3.65 4.17 2djpA12 ARG 67 H 0.02 -0.02 -0.47 -0.55 8.46 7.43 2djpA12 ARG 67 HA 0.02 0.10 0.41 -0.75 4.34 4.11 2djpA12 ARG 67 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 2djpA12 ARG 67 HB3 0.01 0.01 -0.01 -0.04 1.80 1.76 2djpA12 ARG 67 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2djpA12 ARG 67 HG3 0.01 -0.04 0.01 -0.04 1.67 1.61 2djpA12 ARG 67 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2djpA12 ARG 67 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2djpA12 ASP 68 H 0.01 0.09 -0.22 -0.55 8.40 7.74 2djpA12 ASP 68 HA 0.01 -0.05 0.45 -0.75 4.63 4.28 2djpA12 ASP 68 HB2 -0.00 -0.11 0.12 -0.04 2.71 2.67 2djpA12 ASP 68 HB3 -0.01 0.10 0.15 -0.04 2.70 2.90 2djpA12 LEU 69 H 0.02 0.07 0.24 -0.55 8.37 8.16 2djpA12 LEU 69 HA 0.06 0.05 0.27 -0.75 4.35 3.99 2djpA12 LEU 69 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 2djpA12 LEU 69 HB3 0.03 0.01 0.16 -0.04 1.64 1.79 2djpA12 LEU 69 HG 0.02 -0.01 -0.05 -0.04 1.64 1.56 2djpA12 LEU 69 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2djpA12 LEU 69 HD23 0.03 0.02 -0.56 -0.04 0.89 0.33 2djpA12 PHE 70 H 0.18 0.08 0.13 -0.55 8.34 8.17 2djpA12 PHE 70 HA 0.00 0.15 0.73 -0.75 4.62 4.76 2djpA12 PHE 70 HB2 0.00 0.04 0.06 -0.04 3.15 3.21 2djpA12 PHE 70 HB3 0.00 -0.04 0.04 -0.04 3.06 3.02 2djpA12 PHE 70 HD2 0.00 0.07 -0.26 -0.04 7.28 7.06 2djpA12 PHE 70 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 2djpA12 PHE 70 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.25 2djpA12 ASN 71 H -0.44 0.15 0.13 -0.55 8.53 7.82 2djpA12 ASN 71 HA -0.00 0.02 0.38 -0.75 4.76 4.40 2djpA12 ASN 71 HB2 -0.17 0.03 0.14 -0.04 2.88 2.84 2djpA12 ASN 71 HB3 -0.14 -0.02 0.15 -0.04 2.79 2.74 2djpA12 ASN 71 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 2djpA12 ASN 71 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2djpA12 SER 72 H 0.07 0.26 0.31 -0.55 8.46 8.55 2djpA12 SER 72 HA 0.09 0.03 0.46 -0.75 4.49 4.33 2djpA12 SER 72 HB2 0.08 -0.10 0.10 -0.04 3.95 3.99 2djpA12 SER 72 HB3 0.23 0.15 -0.33 -0.04 3.93 3.94 2djpA12 GLY 73 H 0.04 0.13 0.03 -0.55 8.43 8.08 2djpA12 GLY 73 HA2 0.03 0.14 0.52 -0.51 4.01 4.19 2djpA12 GLY 73 HA3 0.02 0.06 0.40 -0.51 4.01 3.99 2djpA12 PRO 74 HA 0.01 0.08 0.47 -0.51 4.44 4.49 2djpA12 PRO 74 HB2 0.00 0.08 0.18 -0.04 2.28 2.50 2djpA12 PRO 74 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 2djpA12 PRO 74 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 2djpA12 PRO 74 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2djpA12 PRO 74 HD2 0.02 0.16 0.03 -0.04 3.68 3.85 2djpA12 PRO 74 HD3 0.02 0.06 0.07 -0.04 3.65 3.77 2djpA12 SER 75 H 0.01 0.42 0.35 -0.55 8.46 8.70 2djpA12 SER 75 HA 0.01 0.03 0.28 -0.75 4.49 4.05 2djpA12 SER 75 HB2 0.00 -0.05 -0.30 -0.04 3.95 3.57 2djpA12 SER 75 HB3 0.00 0.13 0.25 -0.04 3.93 4.27 2djpA12 SER 76 H 0.01 0.14 -0.51 -0.55 8.46 7.55 2djpA12 SER 76 HA 0.01 0.14 0.65 -0.75 4.49 4.53 2djpA12 SER 76 HB2 0.01 -0.07 0.01 -0.04 3.95 3.87 2djpA12 SER 76 HB3 0.01 0.00 -0.07 -0.04 3.93 3.84 2djpA12 GLY 77 H 0.01 0.20 0.05 -0.55 8.43 8.14 2djpA12 GLY 77 HA2 0.01 0.08 0.10 -0.51 4.01 3.69 2djpA12 GLY 77 HA3 0.00 0.03 0.18 -0.51 4.01 3.72