============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 12 0.840 3.495 -3.360 -7.152 -99.200 -91.000 TYR 20 0.840 -12.855 1.601 3.992 -99.200 -91.000 TYR 22 0.840 -3.869 -3.097 9.377 -99.200 -91.000 HIS 35 0.900 -9.245 11.471 4.510 -99.200 -91.000 TRP 49 1.040 -1.773 -9.162 4.049 -99.200 -91.000 TRP6 49 1.020 -1.745 -7.854 6.012 -99.200 -91.000 TYR 61 0.840 5.758 -7.401 3.916 -99.200 -91.000 TYR 66 0.840 -9.285 -2.516 5.469 -99.200 -91.000 PHE 69 1.000 -2.863 -1.049 -5.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl5A12 GLY 1 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 2dl5A12 GLY 1 HA3 -0.00 -0.01 0.09 -0.51 4.01 3.58 2dl5A12 SER 2 H -0.00 0.09 0.04 -0.55 8.46 8.05 2dl5A12 SER 2 HA -0.00 0.05 0.67 -0.75 4.49 4.46 2dl5A12 SER 2 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 2dl5A12 SER 2 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2dl5A12 SER 3 H -0.00 0.13 0.18 -0.55 8.46 8.21 2dl5A12 SER 3 HA -0.01 0.00 0.26 -0.75 4.49 3.99 2dl5A12 SER 3 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2dl5A12 SER 3 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 2dl5A12 GLY 4 H -0.01 0.01 0.16 -0.55 8.43 8.05 2dl5A12 GLY 4 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 2dl5A12 GLY 4 HA3 -0.00 0.23 0.95 -0.51 4.01 4.68 2dl5A12 SER 5 H -0.01 0.10 0.18 -0.55 8.46 8.18 2dl5A12 SER 5 HA -0.01 0.12 0.72 -0.75 4.49 4.56 2dl5A12 SER 5 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2dl5A12 SER 5 HB3 -0.01 0.10 -0.30 -0.04 3.93 3.69 2dl5A12 SER 6 H -0.01 0.14 0.10 -0.55 8.46 8.14 2dl5A12 SER 6 HA -0.01 0.04 0.51 -0.75 4.49 4.27 2dl5A12 SER 6 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 2dl5A12 SER 6 HB3 -0.01 0.00 0.10 -0.04 3.93 3.99 2dl5A12 GLY 7 H -0.01 0.07 0.16 -0.55 8.43 8.10 2dl5A12 GLY 7 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 2dl5A12 GLY 7 HA3 -0.02 0.03 0.37 -0.51 4.01 3.89 2dl5A12 THR 8 H -0.02 -0.05 -0.07 -0.55 8.28 7.60 2dl5A12 THR 8 HA -0.03 0.07 0.22 -0.75 4.39 3.89 2dl5A12 THR 8 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 2dl5A12 THR 8 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 2dl5A12 LEU 9 H -0.05 0.16 0.17 -0.55 8.37 8.10 2dl5A12 LEU 9 HA -0.07 0.15 0.88 -0.75 4.35 4.55 2dl5A12 LEU 9 HB2 -0.06 0.07 -0.05 -0.04 1.64 1.56 2dl5A12 LEU 9 HB3 -0.12 0.08 0.03 -0.04 1.64 1.59 2dl5A12 LEU 9 HG -0.14 -0.17 0.12 -0.04 1.64 1.41 2dl5A12 LEU 9 HD13 -0.02 0.02 0.08 -0.04 0.93 0.97 2dl5A12 LEU 9 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 2dl5A12 ARG 10 H -0.15 0.08 0.10 -0.55 8.46 7.94 2dl5A12 ARG 10 HA -0.06 0.03 0.27 -0.75 4.34 3.82 2dl5A12 ARG 10 HB2 -0.36 -0.01 0.03 -0.04 1.90 1.52 2dl5A12 ARG 10 HB3 -0.11 0.02 -0.10 -0.04 1.80 1.57 2dl5A12 ARG 10 HG2 0.47 0.01 -0.05 -0.04 1.67 2.06 2dl5A12 ARG 10 HG3 0.08 0.02 -0.00 -0.04 1.67 1.73 2dl5A12 ARG 10 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 2dl5A12 ARG 10 HD3 -0.19 0.00 -0.02 -0.04 3.22 2.97 2dl5A12 ASN 11 H -0.01 0.08 0.01 -0.55 8.53 8.07 2dl5A12 ASN 11 HA -0.10 0.25 0.89 -0.75 4.76 5.05 2dl5A12 ASN 11 HB2 -0.02 -0.03 0.04 -0.04 2.88 2.84 2dl5A12 ASN 11 HB3 0.03 -0.07 0.20 -0.04 2.79 2.91 2dl5A12 ASN 11 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2dl5A12 ASN 11 HD22 -0.02 0.03 0.04 -0.04 7.74 7.75 2dl5A12 TYR 12 H -0.29 0.16 -0.26 -0.55 8.29 7.35 2dl5A12 TYR 12 HA 0.03 -0.06 0.08 -0.75 4.56 3.86 2dl5A12 TYR 12 HB2 0.04 0.02 -0.00 -0.04 3.06 3.07 2dl5A12 TYR 12 HB3 0.03 0.06 0.11 -0.04 2.98 3.14 2dl5A12 TYR 12 HD2 0.07 0.07 -0.28 -0.04 7.15 6.96 2dl5A12 TYR 12 HE2 0.20 -0.08 -0.34 -0.04 6.85 6.59 2dl5A12 PRO 13 HA 0.11 0.30 0.49 -0.51 4.44 4.82 2dl5A12 PRO 13 HB2 0.01 -0.04 -0.08 -0.04 2.28 2.13 2dl5A12 PRO 13 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 2dl5A12 PRO 13 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 2dl5A12 PRO 13 HG3 0.03 -0.01 0.07 -0.04 2.03 2.08 2dl5A12 PRO 13 HD2 0.06 0.12 0.31 -0.04 3.68 4.13 2dl5A12 PRO 13 HD3 0.06 0.05 0.22 -0.04 3.65 3.94 2dl5A12 LEU 14 H -0.02 0.39 0.15 -0.55 8.37 8.35 2dl5A12 LEU 14 HA 0.02 0.15 0.74 -0.75 4.35 4.51 2dl5A12 LEU 14 HB2 0.14 -0.06 -0.03 -0.04 1.64 1.66 2dl5A12 LEU 14 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.50 2dl5A12 LEU 14 HG 0.22 0.46 -0.73 -0.04 1.64 1.55 2dl5A12 LEU 14 HD13 0.37 -0.07 -0.28 -0.04 0.93 0.91 2dl5A12 LEU 14 HD23 0.10 0.00 0.03 -0.04 0.89 0.97 2dl5A12 THR 15 H -0.05 0.19 0.15 -0.55 8.28 8.03 2dl5A12 THR 15 HA -0.11 0.20 0.86 -0.75 4.39 4.58 2dl5A12 THR 15 HB -0.05 -0.02 0.14 -0.04 4.32 4.35 2dl5A12 THR 15 HG23 -0.05 0.07 -0.00 -0.04 1.22 1.20 2dl5A12 CYS 16 H -0.15 0.35 0.25 -0.55 8.50 8.40 2dl5A12 CYS 16 HA -0.16 0.41 0.86 -0.75 4.58 4.93 2dl5A12 CYS 16 HB2 -0.15 -0.20 -0.14 -0.04 2.97 2.43 2dl5A12 CYS 16 HB3 -0.70 0.06 -0.26 -0.04 2.97 2.03 2dl5A12 LYS 17 H -0.02 0.28 0.14 -0.55 8.42 8.26 2dl5A12 LYS 17 HA -0.01 0.16 0.86 -0.75 4.32 4.56 2dl5A12 LYS 17 HB2 -0.00 0.06 -0.10 -0.04 1.87 1.78 2dl5A12 LYS 17 HB3 0.01 0.08 0.14 -0.04 1.79 1.97 2dl5A12 LYS 17 HG2 0.01 0.02 -0.08 -0.04 1.46 1.37 2dl5A12 LYS 17 HG3 -0.02 -0.02 -0.50 -0.04 1.46 0.88 2dl5A12 LYS 17 HD2 0.04 -0.07 -0.13 -0.04 1.69 1.50 2dl5A12 LYS 17 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.49 2dl5A12 LYS 17 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 2dl5A12 LYS 17 HE3 0.05 0.01 -0.05 -0.04 2.99 2.95 2dl5A12 VAL 18 H -0.01 0.55 0.07 -0.55 8.24 8.30 2dl5A12 VAL 18 HA 0.03 0.09 0.42 -0.75 4.13 3.92 2dl5A12 VAL 18 HB -0.01 -0.00 0.18 -0.04 2.12 2.24 2dl5A12 VAL 18 HG13 0.01 -0.04 -0.54 -0.04 0.97 0.35 2dl5A12 VAL 18 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 2dl5A12 VAL 19 H 0.04 0.46 0.39 -0.55 8.24 8.58 2dl5A12 VAL 19 HA -0.24 0.03 0.68 -0.75 4.13 3.85 2dl5A12 VAL 19 HB -0.40 -0.04 0.05 -0.04 2.12 1.69 2dl5A12 VAL 19 HG13 -0.06 0.03 0.02 -0.04 0.97 0.92 2dl5A12 VAL 19 HG23 0.20 0.02 0.06 -0.04 0.95 1.20 2dl5A12 TYR 20 H 0.09 0.24 0.02 -0.55 8.29 8.09 2dl5A12 TYR 20 HA -0.13 0.13 0.95 -0.75 4.56 4.76 2dl5A12 TYR 20 HB2 -0.19 -0.02 0.13 -0.04 3.06 2.94 2dl5A12 TYR 20 HB3 -0.48 0.07 0.00 -0.04 2.98 2.53 2dl5A12 TYR 20 HD2 0.03 0.02 0.02 -0.04 7.15 7.18 2dl5A12 TYR 20 HE2 0.04 0.00 -0.01 -0.04 6.85 6.83 2dl5A12 SER 21 H -0.07 0.13 0.06 -0.55 8.46 8.03 2dl5A12 SER 21 HA -0.01 -0.01 0.16 -0.75 4.49 3.87 2dl5A12 SER 21 HB2 -0.02 0.11 0.12 -0.04 3.95 4.12 2dl5A12 SER 21 HB3 -0.04 -0.19 0.18 -0.04 3.93 3.83 2dl5A12 TYR 22 H 0.07 0.47 0.04 -0.55 8.29 8.32 2dl5A12 TYR 22 HA -0.07 0.07 0.68 -0.75 4.56 4.49 2dl5A12 TYR 22 HB2 -0.13 0.13 -0.12 -0.04 3.06 2.89 2dl5A12 TYR 22 HB3 -0.00 -0.04 0.04 -0.04 2.98 2.94 2dl5A12 TYR 22 HD2 0.07 -0.00 -0.06 -0.04 7.15 7.12 2dl5A12 TYR 22 HE2 0.20 -0.05 -0.06 -0.04 6.85 6.90 2dl5A12 LYS 23 H -0.33 0.16 0.08 -0.55 8.42 7.77 2dl5A12 LYS 23 HA -0.13 0.07 0.66 -0.75 4.32 4.17 2dl5A12 LYS 23 HB2 -0.11 0.00 0.06 -0.04 1.87 1.78 2dl5A12 LYS 23 HB3 -0.20 -0.02 0.12 -0.04 1.79 1.66 2dl5A12 LYS 23 HG2 -0.08 -0.02 -0.09 -0.04 1.46 1.23 2dl5A12 LYS 23 HG3 -0.11 0.16 -0.43 -0.04 1.46 1.04 2dl5A12 LYS 23 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 2dl5A12 LYS 23 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.55 2dl5A12 LYS 23 HE2 -0.03 0.04 -0.05 -0.04 2.99 2.91 2dl5A12 LYS 23 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2dl5A12 ALA 24 H -0.05 0.11 0.18 -0.55 8.40 8.09 2dl5A12 ALA 24 HA 0.12 -0.02 0.37 -0.75 4.34 4.06 2dl5A12 ALA 24 HB3 0.12 0.04 -0.16 -0.04 1.41 1.37 2dl5A12 SER 25 H 0.11 0.07 0.22 -0.55 8.46 8.31 2dl5A12 SER 25 HA -0.00 0.17 0.59 -0.75 4.49 4.49 2dl5A12 SER 25 HB2 0.05 0.05 0.13 -0.04 3.95 4.14 2dl5A12 SER 25 HB3 0.08 -0.05 0.04 -0.04 3.93 3.96 2dl5A12 GLN 26 H 0.10 -0.03 0.06 -0.55 8.47 8.05 2dl5A12 GLN 26 HA 0.03 0.29 0.85 -0.75 4.36 4.77 2dl5A12 GLN 26 HB2 0.05 -0.05 0.10 -0.04 2.15 2.21 2dl5A12 GLN 26 HB3 0.03 -0.12 0.06 -0.04 2.02 1.95 2dl5A12 GLN 26 HG2 0.01 0.07 0.05 -0.04 2.40 2.49 2dl5A12 GLN 26 HG3 0.02 -0.00 -0.11 -0.04 2.39 2.26 2dl5A12 GLN 26 HE21 -0.01 0.04 0.00 -0.04 6.97 6.96 2dl5A12 GLN 26 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2dl5A12 PRO 27 HA 0.02 0.15 0.40 -0.51 4.44 4.50 2dl5A12 PRO 27 HB2 0.00 0.06 -0.00 -0.04 2.28 2.31 2dl5A12 PRO 27 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2dl5A12 PRO 27 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 2dl5A12 PRO 27 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 2dl5A12 PRO 27 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 2dl5A12 PRO 27 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2dl5A12 ASP 28 H 0.02 0.05 -0.16 -0.55 8.40 7.77 2dl5A12 ASP 28 HA -0.03 0.19 0.54 -0.75 4.63 4.58 2dl5A12 ASP 28 HB2 0.05 -0.06 0.02 -0.04 2.71 2.68 2dl5A12 ASP 28 HB3 0.03 0.00 0.09 -0.04 2.70 2.78 2dl5A12 GLU 29 H 0.06 0.08 -0.60 -0.55 8.60 7.59 2dl5A12 GLU 29 HA 0.14 -0.13 0.67 -0.75 4.29 4.22 2dl5A12 GLU 29 HB2 0.17 0.18 0.04 -0.04 2.09 2.45 2dl5A12 GLU 29 HB3 0.33 0.06 0.14 -0.04 1.99 2.47 2dl5A12 GLU 29 HG2 0.12 -0.11 0.01 -0.04 2.34 2.31 2dl5A12 GLU 29 HG3 0.31 -0.05 0.06 -0.04 2.34 2.62 2dl5A12 LEU 30 H 0.21 0.44 0.07 -0.55 8.37 8.54 2dl5A12 LEU 30 HA 0.06 0.20 0.84 -0.75 4.35 4.69 2dl5A12 LEU 30 HB2 0.04 -0.20 -0.25 -0.04 1.64 1.19 2dl5A12 LEU 30 HB3 0.09 -0.01 -0.11 -0.04 1.64 1.57 2dl5A12 LEU 30 HG 0.01 0.19 -0.01 -0.04 1.64 1.79 2dl5A12 LEU 30 HD13 0.04 -0.01 -0.29 -0.04 0.93 0.63 2dl5A12 LEU 30 HD23 0.00 0.04 -0.42 -0.04 0.89 0.47 2dl5A12 THR 31 H 0.07 0.19 0.04 -0.55 8.28 8.02 2dl5A12 THR 31 HA 0.12 -0.00 0.56 -0.75 4.39 4.31 2dl5A12 THR 31 HB 0.03 -0.01 0.14 -0.04 4.32 4.45 2dl5A12 THR 31 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 2dl5A12 ILE 32 H 0.16 0.43 0.40 -0.55 8.25 8.69 2dl5A12 ILE 32 HA 0.05 0.18 0.90 -0.75 4.18 4.55 2dl5A12 ILE 32 HB 0.05 -0.03 0.04 -0.04 1.89 1.92 2dl5A12 ILE 32 HG12 0.26 0.10 0.17 -0.04 1.49 1.97 2dl5A12 ILE 32 HG13 0.12 -0.19 -0.17 -0.04 1.21 0.93 2dl5A12 ILE 32 HG23 0.08 0.08 -0.18 -0.04 0.93 0.87 2dl5A12 ILE 32 HD13 0.07 0.03 -0.08 -0.04 0.88 0.85 2dl5A12 GLU 33 H 0.02 0.27 0.12 -0.55 8.60 8.47 2dl5A12 GLU 33 HA -0.00 -0.04 0.71 -0.75 4.29 4.21 2dl5A12 GLU 33 HB2 0.01 -0.01 -0.12 -0.04 2.09 1.93 2dl5A12 GLU 33 HB3 0.01 0.13 -0.06 -0.04 1.99 2.03 2dl5A12 GLU 33 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.28 2dl5A12 GLU 33 HG3 0.01 0.17 -0.27 -0.04 2.34 2.21 2dl5A12 GLU 34 H -0.05 0.03 0.05 -0.55 8.60 8.09 2dl5A12 GLU 34 HA -0.18 0.18 0.12 -0.75 4.29 3.65 2dl5A12 GLU 34 HB2 -0.17 -0.12 0.08 -0.04 2.09 1.85 2dl5A12 GLU 34 HB3 -0.12 -0.01 0.04 -0.04 1.99 1.85 2dl5A12 GLU 34 HG2 -1.32 0.01 -0.07 -0.04 2.34 0.92 2dl5A12 GLU 34 HG3 -0.48 0.21 0.08 -0.04 2.34 2.11 2dl5A12 HIS 35 H -0.29 0.49 0.26 -0.55 8.41 8.33 2dl5A12 HIS 35 HA -0.03 -0.01 0.31 -0.75 4.63 4.15 2dl5A12 HIS 35 HB2 -0.02 0.23 0.15 -0.04 3.26 3.57 2dl5A12 HIS 35 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.28 2dl5A12 HIS 35 HD2 -0.03 0.01 0.02 -0.04 6.97 6.92 2dl5A12 HIS 35 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 2dl5A12 GLU 36 H -0.00 0.16 0.01 -0.55 8.60 8.23 2dl5A12 GLU 36 HA 0.02 0.17 0.94 -0.75 4.29 4.67 2dl5A12 GLU 36 HB2 0.02 0.17 -0.14 -0.04 2.09 2.09 2dl5A12 GLU 36 HB3 0.01 -0.11 0.19 -0.04 1.99 2.04 2dl5A12 GLU 36 HG2 0.01 -0.02 -0.23 -0.04 2.34 2.06 2dl5A12 GLU 36 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2dl5A12 VAL 37 H 0.01 0.19 0.09 -0.55 8.24 7.98 2dl5A12 VAL 37 HA -0.02 0.25 0.83 -0.75 4.13 4.44 2dl5A12 VAL 37 HB -0.01 -0.05 0.19 -0.04 2.12 2.21 2dl5A12 VAL 37 HG13 -0.03 0.04 -0.05 -0.04 0.97 0.89 2dl5A12 VAL 37 HG23 0.00 -0.00 0.00 -0.04 0.95 0.91 2dl5A12 LEU 38 H -0.05 0.27 0.26 -0.55 8.37 8.31 2dl5A12 LEU 38 HA -0.03 0.26 0.86 -0.75 4.35 4.68 2dl5A12 LEU 38 HB2 -0.06 -0.05 -0.08 -0.04 1.64 1.40 2dl5A12 LEU 38 HB3 -0.03 -0.06 -0.10 -0.04 1.64 1.41 2dl5A12 LEU 38 HG -0.01 0.11 -0.27 -0.04 1.64 1.43 2dl5A12 LEU 38 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 2dl5A12 LEU 38 HD23 0.00 0.02 -0.26 -0.04 0.89 0.61 2dl5A12 GLU 39 H -0.06 0.25 0.11 -0.55 8.60 8.35 2dl5A12 GLU 39 HA -0.09 0.19 0.88 -0.75 4.29 4.52 2dl5A12 GLU 39 HB2 -0.04 0.06 -0.13 -0.04 2.09 1.94 2dl5A12 GLU 39 HB3 -0.04 -0.03 0.20 -0.04 1.99 2.07 2dl5A12 GLU 39 HG2 -0.04 -0.03 -0.24 -0.04 2.34 1.98 2dl5A12 GLU 39 HG3 -0.04 0.00 -0.13 -0.04 2.34 2.12 2dl5A12 VAL 40 H -0.18 0.75 0.23 -0.55 8.24 8.50 2dl5A12 VAL 40 HA -0.19 0.22 0.81 -0.75 4.13 4.22 2dl5A12 VAL 40 HB -0.29 -0.00 0.21 -0.04 2.12 1.99 2dl5A12 VAL 40 HG13 -0.72 0.03 -0.05 -0.04 0.97 0.19 2dl5A12 VAL 40 HG23 -0.24 -0.01 -0.09 -0.04 0.95 0.58 2dl5A12 ILE 41 H -0.17 0.30 0.43 -0.55 8.25 8.26 2dl5A12 ILE 41 HA -0.06 0.11 0.82 -0.75 4.18 4.29 2dl5A12 ILE 41 HB -0.00 0.02 0.02 -0.04 1.89 1.89 2dl5A12 ILE 41 HG12 -0.06 0.03 0.10 -0.04 1.49 1.52 2dl5A12 ILE 41 HG13 -0.03 -0.05 0.01 -0.04 1.21 1.09 2dl5A12 ILE 41 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.83 2dl5A12 ILE 41 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.78 2dl5A12 GLU 42 H -0.17 0.17 0.26 -0.55 8.60 8.32 2dl5A12 GLU 42 HA 0.19 0.31 0.91 -0.75 4.29 4.94 2dl5A12 GLU 42 HB2 0.06 -0.07 0.08 -0.04 2.09 2.11 2dl5A12 GLU 42 HB3 0.13 0.00 0.10 -0.04 1.99 2.18 2dl5A12 GLU 42 HG2 0.05 -0.01 -0.29 -0.04 2.34 2.05 2dl5A12 GLU 42 HG3 0.07 0.01 -0.05 -0.04 2.34 2.33 2dl5A12 ASP 43 H 0.25 0.24 0.12 -0.55 8.40 8.46 2dl5A12 ASP 43 HA 0.31 0.11 0.81 -0.75 4.63 5.10 2dl5A12 ASP 43 HB2 0.17 0.10 0.26 -0.04 2.71 3.20 2dl5A12 ASP 43 HB3 0.35 -0.03 0.09 -0.04 2.70 3.07 2dl5A12 GLY 44 H 0.17 -0.11 -0.53 -0.55 8.43 7.41 2dl5A12 GLY 44 HA2 0.42 -0.02 0.10 -0.51 4.01 4.00 2dl5A12 GLY 44 HA3 0.17 0.10 -0.02 -0.51 4.01 3.75 2dl5A12 ASP 45 H -0.81 -0.05 0.05 -0.55 8.40 7.05 2dl5A12 ASP 45 HA -0.12 0.23 0.77 -0.75 4.63 4.75 2dl5A12 ASP 45 HB2 -0.38 -0.01 -0.02 -0.04 2.71 2.27 2dl5A12 ASP 45 HB3 -0.69 -0.07 0.03 -0.04 2.70 1.92 2dl5A12 MET 46 H -0.29 -0.11 0.03 -0.55 8.47 7.55 2dl5A12 MET 46 HA -0.10 0.18 0.69 -0.75 4.52 4.53 2dl5A12 MET 46 HB2 -0.51 -0.02 -0.01 -0.04 2.15 1.57 2dl5A12 MET 46 HB3 -0.00 -0.02 -0.21 -0.04 2.03 1.76 2dl5A12 MET 46 HG2 -0.15 0.02 -0.05 -0.04 2.63 2.40 2dl5A12 MET 46 HG3 -0.00 -0.18 0.11 -0.04 2.56 2.45 2dl5A12 MET 46 HE3 -0.48 -0.00 -0.05 -0.04 2.10 1.53 2dl5A12 GLU 47 H 0.04 0.10 0.12 -0.55 8.60 8.31 2dl5A12 GLU 47 HA 0.04 0.20 0.42 -0.75 4.29 4.20 2dl5A12 GLU 47 HB2 0.05 -0.11 0.18 -0.04 2.09 2.18 2dl5A12 GLU 47 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 2dl5A12 GLU 47 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 2dl5A12 GLU 47 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 2dl5A12 ASP 48 H 0.22 0.05 -0.07 -0.55 8.40 8.06 2dl5A12 ASP 48 HA -0.04 0.19 0.61 -0.75 4.63 4.64 2dl5A12 ASP 48 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 2dl5A12 ASP 48 HB3 -0.16 -0.03 0.17 -0.04 2.70 2.64 2dl5A12 TRP 49 H 0.20 0.70 -0.86 -0.55 7.97 7.46 2dl5A12 TRP 49 HA -0.01 0.10 0.58 -0.75 4.62 4.54 2dl5A12 TRP 49 HB2 -0.10 -0.10 -0.14 -0.04 3.23 2.84 2dl5A12 TRP 49 HB3 -0.01 -0.05 -0.12 -0.04 3.23 3.01 2dl5A12 TRP 49 HD1 -0.06 -0.30 -0.69 -0.04 7.22 6.13 2dl5A12 TRP 49 HE1 -0.04 -0.02 -0.07 -0.04 10.20 10.02 2dl5A12 TRP 49 HE3 0.05 -0.06 -0.46 -0.04 7.59 7.09 2dl5A12 TRP 49 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2dl5A12 TRP 49 HZ3 0.03 0.07 -0.07 -0.04 7.13 7.12 2dl5A12 TRP 49 HH2 0.09 -0.00 -0.01 -0.04 7.19 7.22 2dl5A12 VAL 50 H 0.20 0.65 0.29 -0.55 8.24 8.83 2dl5A12 VAL 50 HA 0.19 0.19 0.53 -0.75 4.13 4.29 2dl5A12 VAL 50 HB 0.11 0.14 0.10 -0.04 2.12 2.43 2dl5A12 VAL 50 HG13 0.19 0.07 -0.22 -0.04 0.97 0.97 2dl5A12 VAL 50 HG23 0.17 -0.03 -0.14 -0.04 0.95 0.91 2dl5A12 LYS 51 H 0.09 0.27 0.11 -0.55 8.42 8.34 2dl5A12 LYS 51 HA 0.12 0.45 1.03 -0.75 4.32 5.17 2dl5A12 LYS 51 HB2 0.22 -0.13 0.02 -0.04 1.87 1.94 2dl5A12 LYS 51 HB3 0.02 -0.14 0.14 -0.04 1.79 1.77 2dl5A12 LYS 51 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.30 2dl5A12 LYS 51 HG3 -0.16 0.07 -0.16 -0.04 1.46 1.17 2dl5A12 LYS 51 HD2 0.09 -0.06 -0.09 -0.04 1.69 1.59 2dl5A12 LYS 51 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.55 2dl5A12 LYS 51 HE2 -0.08 0.03 -0.10 -0.04 2.99 2.80 2dl5A12 LYS 51 HE3 -0.23 0.06 -0.24 -0.04 2.99 2.53 2dl5A12 ALA 52 H 0.01 0.49 0.32 -0.55 8.40 8.68 2dl5A12 ALA 52 HA -0.07 0.26 0.88 -0.75 4.34 4.65 2dl5A12 ALA 52 HB3 -0.04 -0.03 -0.22 -0.04 1.41 1.08 2dl5A12 ARG 53 H -0.05 0.48 0.29 -0.55 8.46 8.64 2dl5A12 ARG 53 HA -0.02 0.42 0.98 -0.75 4.34 4.96 2dl5A12 ARG 53 HB2 -0.03 -0.03 -0.04 -0.04 1.90 1.76 2dl5A12 ARG 53 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 2dl5A12 ARG 53 HG2 -0.02 0.22 -0.25 -0.04 1.67 1.58 2dl5A12 ARG 53 HG3 -0.02 0.19 -0.24 -0.04 1.67 1.56 2dl5A12 ARG 53 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2dl5A12 ARG 53 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 2dl5A12 ASN 54 H -0.01 0.37 0.13 -0.55 8.53 8.47 2dl5A12 ASN 54 HA -0.01 0.23 0.68 -0.75 4.76 4.90 2dl5A12 ASN 54 HB2 -0.00 -0.17 0.20 -0.04 2.88 2.87 2dl5A12 ASN 54 HB3 0.00 0.11 0.06 -0.04 2.79 2.93 2dl5A12 ASN 54 HD21 0.01 0.10 0.03 -0.04 7.03 7.13 2dl5A12 ASN 54 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2dl5A12 LYS 55 H -0.00 0.18 0.17 -0.55 8.42 8.22 2dl5A12 LYS 55 HA -0.01 0.15 0.40 -0.75 4.32 4.11 2dl5A12 LYS 55 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 2dl5A12 LYS 55 HB3 -0.00 0.06 0.15 -0.04 1.79 1.95 2dl5A12 LYS 55 HG2 -0.00 -0.22 0.17 -0.04 1.46 1.37 2dl5A12 LYS 55 HG3 -0.00 0.05 -0.07 -0.04 1.46 1.40 2dl5A12 LYS 55 HD2 -0.00 0.04 0.08 -0.04 1.69 1.77 2dl5A12 LYS 55 HD3 0.00 0.00 0.05 -0.04 1.68 1.69 2dl5A12 LYS 55 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2dl5A12 LYS 55 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2dl5A12 VAL 56 H -0.00 0.01 -0.14 -0.55 8.24 7.56 2dl5A12 VAL 56 HA -0.00 0.13 0.42 -0.75 4.13 3.93 2dl5A12 VAL 56 HB -0.00 0.06 0.05 -0.04 2.12 2.18 2dl5A12 VAL 56 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 2dl5A12 VAL 56 HG23 -0.00 -0.04 0.02 -0.04 0.95 0.89 2dl5A12 GLY 57 H -0.01 0.07 -0.53 -0.55 8.43 7.41 2dl5A12 GLY 57 HA2 -0.01 0.11 0.21 -0.51 4.01 3.81 2dl5A12 GLY 57 HA3 -0.01 0.21 0.79 -0.51 4.01 4.49 2dl5A12 GLN 58 H -0.01 -0.06 -0.18 -0.55 8.47 7.67 2dl5A12 GLN 58 HA -0.02 0.08 0.39 -0.75 4.36 4.06 2dl5A12 GLN 58 HB2 -0.00 -0.13 0.12 -0.04 2.15 2.10 2dl5A12 GLN 58 HB3 -0.01 0.08 -0.06 -0.04 2.02 2.00 2dl5A12 GLN 58 HG2 -0.01 0.08 0.02 -0.04 2.40 2.45 2dl5A12 GLN 58 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.30 2dl5A12 GLN 58 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2dl5A12 GLN 58 HE22 -0.00 0.06 0.01 -0.04 7.69 7.72 2dl5A12 VAL 59 H -0.03 0.17 0.22 -0.55 8.24 8.05 2dl5A12 VAL 59 HA -0.04 0.25 0.97 -0.75 4.13 4.55 2dl5A12 VAL 59 HB -0.06 -0.01 0.13 -0.04 2.12 2.14 2dl5A12 VAL 59 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 2dl5A12 VAL 59 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.84 2dl5A12 GLY 60 H -0.06 0.35 0.21 -0.55 8.43 8.39 2dl5A12 GLY 60 HA2 -0.30 0.27 0.63 -0.51 4.01 4.10 2dl5A12 GLY 60 HA3 -0.06 0.06 -0.13 -0.51 4.01 3.37 2dl5A12 TYR 61 H -0.03 0.28 0.26 -0.55 8.29 8.25 2dl5A12 TYR 61 HA 0.16 0.29 0.86 -0.75 4.56 5.12 2dl5A12 TYR 61 HB2 0.11 -0.03 0.06 -0.04 3.06 3.17 2dl5A12 TYR 61 HB3 0.30 -0.03 -0.04 -0.04 2.98 3.16 2dl5A12 TYR 61 HD2 0.03 0.02 -0.18 -0.04 7.15 6.98 2dl5A12 TYR 61 HE2 0.00 0.03 -0.11 -0.04 6.85 6.73 2dl5A12 VAL 62 H 0.33 0.69 0.39 -0.55 8.24 9.10 2dl5A12 VAL 62 HA 0.13 0.16 0.86 -0.75 4.13 4.53 2dl5A12 VAL 62 HB -0.01 0.06 0.02 -0.04 2.12 2.15 2dl5A12 VAL 62 HG13 0.13 0.04 -0.22 -0.04 0.97 0.88 2dl5A12 VAL 62 HG23 0.06 0.02 -0.16 -0.04 0.95 0.84 2dl5A12 PRO 63 HA -1.01 0.25 0.58 -0.51 4.44 3.75 2dl5A12 PRO 63 HB2 -0.66 -0.07 0.00 -0.04 2.28 1.51 2dl5A12 PRO 63 HB3 -1.32 0.09 0.13 -0.04 2.02 0.89 2dl5A12 PRO 63 HG2 -0.26 0.03 0.08 -0.04 2.03 1.84 2dl5A12 PRO 63 HG3 -0.92 0.07 0.06 -0.04 2.03 1.20 2dl5A12 PRO 63 HD2 -0.44 0.15 0.21 -0.04 3.68 3.56 2dl5A12 PRO 63 HD3 -0.97 0.13 0.17 -0.04 3.65 2.94 2dl5A12 GLU 64 H -0.33 0.28 0.08 -0.55 8.60 8.08 2dl5A12 GLU 64 HA 0.03 0.10 0.47 -0.75 4.29 4.14 2dl5A12 GLU 64 HB2 -0.08 0.04 -0.00 -0.04 2.09 2.01 2dl5A12 GLU 64 HB3 -0.19 0.01 0.01 -0.04 1.99 1.79 2dl5A12 GLU 64 HG2 -0.09 -0.04 0.02 -0.04 2.34 2.19 2dl5A12 GLU 64 HG3 -0.54 0.04 -0.05 -0.04 2.34 1.75 2dl5A12 LYS 65 H -0.35 0.08 -0.09 -0.55 8.42 7.51 2dl5A12 LYS 65 HA -0.22 0.11 0.32 -0.75 4.32 3.78 2dl5A12 LYS 65 HB2 -0.44 0.05 0.07 -0.04 1.87 1.52 2dl5A12 LYS 65 HB3 -0.35 -0.01 0.10 -0.04 1.79 1.49 2dl5A12 LYS 65 HG2 -0.63 -0.06 -0.00 -0.04 1.46 0.73 2dl5A12 LYS 65 HG3 -1.13 0.06 -0.26 -0.04 1.46 0.09 2dl5A12 LYS 65 HD2 -1.21 0.02 -0.08 -0.04 1.69 0.37 2dl5A12 LYS 65 HD3 -0.70 0.03 -0.06 -0.04 1.68 0.91 2dl5A12 LYS 65 HE2 -0.27 0.01 -0.01 -0.04 2.99 2.69 2dl5A12 LYS 65 HE3 -0.31 0.00 0.01 -0.04 2.99 2.66 2dl5A12 TYR 66 H -0.17 0.03 -1.04 -0.55 8.29 6.57 2dl5A12 TYR 66 HA 0.05 0.18 0.84 -0.75 4.56 4.88 2dl5A12 TYR 66 HB2 -0.11 0.09 -0.03 -0.04 3.06 2.97 2dl5A12 TYR 66 HB3 0.07 0.01 0.08 -0.04 2.98 3.10 2dl5A12 TYR 66 HD2 -0.25 0.02 -0.04 -0.04 7.15 6.84 2dl5A12 TYR 66 HE2 -0.24 -0.02 -0.05 -0.04 6.85 6.51 2dl5A12 LEU 67 H 0.07 0.21 -0.08 -0.55 8.37 8.03 2dl5A12 LEU 67 HA 0.12 -0.01 0.54 -0.75 4.35 4.24 2dl5A12 LEU 67 HB2 0.30 0.03 0.16 -0.04 1.64 2.08 2dl5A12 LEU 67 HB3 0.26 -0.06 -0.11 -0.04 1.64 1.69 2dl5A12 LEU 67 HG 0.07 0.22 -0.12 -0.04 1.64 1.76 2dl5A12 LEU 67 HD13 0.15 -0.02 -0.22 -0.04 0.93 0.80 2dl5A12 LEU 67 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.68 2dl5A12 GLN 68 H 0.08 0.02 -0.00 -0.55 8.47 8.03 2dl5A12 GLN 68 HA 0.15 0.24 0.92 -0.75 4.36 4.91 2dl5A12 GLN 68 HB2 0.07 0.04 0.10 -0.04 2.15 2.31 2dl5A12 GLN 68 HB3 0.04 -0.14 0.35 -0.04 2.02 2.23 2dl5A12 GLN 68 HG2 0.07 0.08 -0.00 -0.04 2.40 2.52 2dl5A12 GLN 68 HG3 0.04 -0.04 0.02 -0.04 2.39 2.37 2dl5A12 GLN 68 HE21 0.04 -0.13 -0.27 -0.04 6.97 6.57 2dl5A12 GLN 68 HE22 0.08 0.48 -0.38 -0.04 7.69 7.83 2dl5A12 PHE 69 H 0.45 0.21 -0.06 -0.55 8.34 8.39 2dl5A12 PHE 69 HA 0.03 0.08 0.41 -0.75 4.62 4.39 2dl5A12 PHE 69 HB2 0.02 -0.01 0.04 -0.04 3.15 3.16 2dl5A12 PHE 69 HB3 0.03 0.11 -0.01 -0.04 3.06 3.16 2dl5A12 PHE 69 HD2 0.05 -0.01 -0.17 -0.04 7.28 7.11 2dl5A12 PHE 69 HE2 0.13 -0.04 -0.10 -0.04 7.38 7.33 2dl5A12 PHE 69 HZ 0.05 -0.02 -0.10 -0.04 7.32 7.21 2dl5A12 PRO 70 HA 0.05 0.08 0.42 -0.51 4.44 4.49 2dl5A12 PRO 70 HB2 0.04 -0.06 0.08 -0.04 2.28 2.30 2dl5A12 PRO 70 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 2dl5A12 PRO 70 HG2 0.09 -0.04 -0.10 -0.04 2.03 1.94 2dl5A12 PRO 70 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2dl5A12 PRO 70 HD2 0.13 -0.01 0.12 -0.04 3.68 3.88 2dl5A12 PRO 70 HD3 -0.08 0.49 0.23 -0.04 3.65 4.25 2dl5A12 THR 71 H 0.04 0.14 0.17 -0.55 8.28 8.08 2dl5A12 THR 71 HA 0.04 0.16 0.60 -0.75 4.39 4.44 2dl5A12 THR 71 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 2dl5A12 THR 71 HG23 0.03 0.00 0.00 -0.04 1.22 1.21 2dl5A12 SER 72 H 0.04 0.11 -0.06 -0.55 8.46 8.00 2dl5A12 SER 72 HA 0.04 0.03 0.35 -0.75 4.49 4.15 2dl5A12 SER 72 HB2 0.02 0.10 -0.41 -0.04 3.95 3.61 2dl5A12 SER 72 HB3 0.02 0.08 -0.21 -0.04 3.93 3.78 2dl5A12 SER 73 H 0.03 0.06 0.12 -0.55 8.46 8.12 2dl5A12 SER 73 HA 0.03 0.16 0.86 -0.75 4.49 4.79 2dl5A12 SER 73 HB2 0.04 0.13 0.11 -0.04 3.95 4.18 2dl5A12 SER 73 HB3 0.05 -0.05 0.09 -0.04 3.93 3.98 2dl5A12 GLY 74 H 0.02 -0.08 0.08 -0.55 8.43 7.90 2dl5A12 GLY 74 HA2 0.01 0.16 0.61 -0.51 4.01 4.29 2dl5A12 GLY 74 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 2dl5A12 PRO 75 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2dl5A12 PRO 75 HB2 0.01 0.06 -0.08 -0.04 2.28 2.22 2dl5A12 PRO 75 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2dl5A12 PRO 75 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 2dl5A12 PRO 75 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2dl5A12 PRO 75 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2dl5A12 PRO 75 HD3 0.01 0.15 0.18 -0.04 3.65 3.94 2dl5A12 SER 76 H 0.01 0.14 0.14 -0.55 8.46 8.20 2dl5A12 SER 76 HA 0.01 0.14 0.87 -0.75 4.49 4.76 2dl5A12 SER 76 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2dl5A12 SER 76 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 2dl5A12 SER 77 H 0.01 0.09 0.11 -0.55 8.46 8.12 2dl5A12 SER 77 HA 0.00 0.03 0.32 -0.75 4.49 4.10 2dl5A12 SER 77 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2dl5A12 SER 77 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2dl5A12 GLY 78 H 0.00 0.17 0.09 -0.55 8.43 8.14 2dl5A12 GLY 78 HA2 0.00 0.03 0.15 -0.51 4.01 3.68 2dl5A12 GLY 78 HA3 0.00 0.23 0.50 -0.51 4.01 4.24