============================================================================= 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 3.398 -3.479 -7.984 -99.200 -91.000 TYR 20 0.840 -12.977 1.385 4.363 -99.200 -91.000 TYR 22 0.840 -4.292 -2.982 9.664 -99.200 -91.000 HIS 35 0.900 -8.829 11.871 4.419 -99.200 -91.000 TRP 49 1.040 -1.226 -9.353 4.426 -99.200 -91.000 TRP6 49 1.020 -1.291 -7.676 6.085 -99.200 -91.000 TYR 61 0.840 5.731 -7.491 4.511 -99.200 -91.000 TYR 66 0.840 -8.001 -2.499 5.970 -99.200 -91.000 PHE 69 1.000 -2.881 -1.247 -5.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl5A13 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 2dl5A13 GLY 1 HA3 -0.00 0.01 0.16 -0.51 4.01 3.67 2dl5A13 SER 2 H -0.00 0.12 0.03 -0.55 8.46 8.06 2dl5A13 SER 2 HA -0.00 -0.02 0.26 -0.75 4.49 3.98 2dl5A13 SER 2 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 2dl5A13 SER 2 HB3 -0.00 0.13 0.00 -0.04 3.93 4.02 2dl5A13 SER 3 H -0.00 0.10 -0.39 -0.55 8.46 7.62 2dl5A13 SER 3 HA -0.00 0.18 0.92 -0.75 4.49 4.84 2dl5A13 SER 3 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2dl5A13 SER 3 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 2dl5A13 GLY 4 H 0.00 0.30 -0.05 -0.55 8.43 8.13 2dl5A13 GLY 4 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 2dl5A13 GLY 4 HA3 -0.00 0.18 0.74 -0.51 4.01 4.42 2dl5A13 SER 5 H -0.00 0.19 0.08 -0.55 8.46 8.19 2dl5A13 SER 5 HA 0.00 0.15 0.93 -0.75 4.49 4.82 2dl5A13 SER 5 HB2 0.00 0.08 0.02 -0.04 3.95 4.01 2dl5A13 SER 5 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 2dl5A13 SER 6 H -0.00 0.11 0.11 -0.55 8.46 8.13 2dl5A13 SER 6 HA -0.01 0.06 0.37 -0.75 4.49 4.16 2dl5A13 SER 6 HB2 -0.00 0.01 0.11 -0.04 3.95 4.02 2dl5A13 SER 6 HB3 -0.00 0.00 0.04 -0.04 3.93 3.92 2dl5A13 GLY 7 H -0.01 0.15 0.13 -0.55 8.43 8.15 2dl5A13 GLY 7 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.79 2dl5A13 GLY 7 HA3 -0.01 0.18 0.96 -0.51 4.01 4.63 2dl5A13 THR 8 H -0.02 0.27 0.11 -0.55 8.28 8.09 2dl5A13 THR 8 HA -0.02 0.12 0.80 -0.75 4.39 4.54 2dl5A13 THR 8 HB -0.03 0.08 0.04 -0.04 4.32 4.37 2dl5A13 THR 8 HG23 -0.03 -0.01 -0.30 -0.04 1.22 0.84 2dl5A13 LEU 9 H -0.03 0.11 0.13 -0.55 8.37 8.04 2dl5A13 LEU 9 HA -0.04 0.15 0.71 -0.75 4.35 4.42 2dl5A13 LEU 9 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 2dl5A13 LEU 9 HB3 -0.05 0.04 0.08 -0.04 1.64 1.67 2dl5A13 LEU 9 HG -0.02 0.03 -0.08 -0.04 1.64 1.53 2dl5A13 LEU 9 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 2dl5A13 LEU 9 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2dl5A13 ARG 10 H -0.13 0.21 0.19 -0.55 8.46 8.18 2dl5A13 ARG 10 HA -0.16 0.17 0.83 -0.75 4.34 4.43 2dl5A13 ARG 10 HB2 -0.58 -0.01 0.02 -0.04 1.90 1.29 2dl5A13 ARG 10 HB3 -1.03 -0.01 -0.08 -0.04 1.80 0.64 2dl5A13 ARG 10 HG2 -0.07 0.07 -0.66 -0.04 1.67 0.97 2dl5A13 ARG 10 HG3 0.03 0.02 -0.14 -0.04 1.67 1.54 2dl5A13 ARG 10 HD2 0.39 -0.02 -0.09 -0.04 3.22 3.46 2dl5A13 ARG 10 HD3 0.07 -0.01 -0.00 -0.04 3.22 3.23 2dl5A13 ASN 11 H -0.18 0.17 -0.01 -0.55 8.53 7.96 2dl5A13 ASN 11 HA -0.12 0.21 0.92 -0.75 4.76 5.02 2dl5A13 ASN 11 HB2 -0.05 -0.04 -0.03 -0.04 2.88 2.72 2dl5A13 ASN 11 HB3 -0.04 -0.01 0.17 -0.04 2.79 2.87 2dl5A13 ASN 11 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.89 2dl5A13 ASN 11 HD22 0.00 0.10 -0.08 -0.04 7.74 7.73 2dl5A13 TYR 12 H -0.28 0.12 -0.22 -0.55 8.29 7.36 2dl5A13 TYR 12 HA 0.01 -0.02 0.12 -0.75 4.56 3.92 2dl5A13 TYR 12 HB2 0.03 -0.01 0.04 -0.04 3.06 3.07 2dl5A13 TYR 12 HB3 0.02 0.07 0.11 -0.04 2.98 3.14 2dl5A13 TYR 12 HD2 0.04 0.04 -0.13 -0.04 7.15 7.05 2dl5A13 TYR 12 HE2 0.16 -0.01 -0.12 -0.04 6.85 6.83 2dl5A13 PRO 13 HA 0.15 0.23 0.45 -0.51 4.44 4.75 2dl5A13 PRO 13 HB2 0.02 -0.04 -0.10 -0.04 2.28 2.13 2dl5A13 PRO 13 HB3 0.03 -0.00 0.04 -0.04 2.02 2.05 2dl5A13 PRO 13 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 2dl5A13 PRO 13 HG3 0.03 -0.00 0.06 -0.04 2.03 2.07 2dl5A13 PRO 13 HD2 0.05 0.11 0.30 -0.04 3.68 4.10 2dl5A13 PRO 13 HD3 0.06 0.05 0.21 -0.04 3.65 3.92 2dl5A13 LEU 14 H 0.04 0.49 0.17 -0.55 8.37 8.52 2dl5A13 LEU 14 HA -0.01 0.16 0.81 -0.75 4.35 4.56 2dl5A13 LEU 14 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 2dl5A13 LEU 14 HB3 -0.20 0.01 -0.06 -0.04 1.64 1.35 2dl5A13 LEU 14 HG 0.12 0.20 -0.75 -0.04 1.64 1.18 2dl5A13 LEU 14 HD13 0.14 -0.10 -0.15 -0.04 0.93 0.78 2dl5A13 LEU 14 HD23 0.01 0.02 0.07 -0.04 0.89 0.95 2dl5A13 THR 15 H -0.06 0.19 0.14 -0.55 8.28 8.00 2dl5A13 THR 15 HA -0.08 0.16 0.83 -0.75 4.39 4.54 2dl5A13 THR 15 HB -0.04 -0.01 0.13 -0.04 4.32 4.36 2dl5A13 THR 15 HG23 -0.02 0.06 -0.03 -0.04 1.22 1.18 2dl5A13 CYS 16 H -0.10 0.42 0.29 -0.55 8.50 8.57 2dl5A13 CYS 16 HA -0.11 0.37 0.81 -0.75 4.58 4.90 2dl5A13 CYS 16 HB2 0.00 -0.18 -0.13 -0.04 2.97 2.63 2dl5A13 CYS 16 HB3 -0.41 0.06 -0.22 -0.04 2.97 2.35 2dl5A13 LYS 17 H 0.04 0.23 0.10 -0.55 8.42 8.23 2dl5A13 LYS 17 HA 0.03 0.13 0.87 -0.75 4.32 4.61 2dl5A13 LYS 17 HB2 0.03 0.07 -0.12 -0.04 1.87 1.81 2dl5A13 LYS 17 HB3 0.05 0.08 0.15 -0.04 1.79 2.03 2dl5A13 LYS 17 HG2 0.06 0.03 -0.08 -0.04 1.46 1.42 2dl5A13 LYS 17 HG3 0.05 -0.01 -0.41 -0.04 1.46 1.06 2dl5A13 LYS 17 HD2 0.06 -0.09 -0.12 -0.04 1.69 1.50 2dl5A13 LYS 17 HD3 0.04 0.05 -0.06 -0.04 1.68 1.67 2dl5A13 LYS 17 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 2dl5A13 LYS 17 HE3 0.08 0.03 -0.04 -0.04 2.99 3.02 2dl5A13 VAL 18 H 0.05 0.41 0.03 -0.55 8.24 8.19 2dl5A13 VAL 18 HA 0.10 0.10 0.38 -0.75 4.13 3.95 2dl5A13 VAL 18 HB 0.05 -0.05 0.08 -0.04 2.12 2.17 2dl5A13 VAL 18 HG13 0.10 -0.03 -0.56 -0.04 0.97 0.43 2dl5A13 VAL 18 HG23 0.07 0.07 -0.03 -0.04 0.95 1.02 2dl5A13 VAL 19 H 0.11 0.46 0.37 -0.55 8.24 8.63 2dl5A13 VAL 19 HA -0.03 0.05 0.77 -0.75 4.13 4.17 2dl5A13 VAL 19 HB 0.15 -0.04 0.06 -0.04 2.12 2.26 2dl5A13 VAL 19 HG13 0.06 0.01 0.01 -0.04 0.97 1.01 2dl5A13 VAL 19 HG23 0.17 0.04 0.11 -0.04 0.95 1.22 2dl5A13 TYR 20 H 0.20 0.22 0.03 -0.55 8.29 8.19 2dl5A13 TYR 20 HA -0.07 0.14 0.97 -0.75 4.56 4.86 2dl5A13 TYR 20 HB2 -0.30 0.03 0.17 -0.04 3.06 2.91 2dl5A13 TYR 20 HB3 -0.35 0.06 0.01 -0.04 2.98 2.65 2dl5A13 TYR 20 HD2 -0.17 -0.07 -0.19 -0.04 7.15 6.68 2dl5A13 TYR 20 HE2 -0.09 -0.01 -0.03 -0.04 6.85 6.68 2dl5A13 SER 21 H -0.02 0.15 0.04 -0.55 8.46 8.09 2dl5A13 SER 21 HA 0.13 -0.03 0.18 -0.75 4.49 4.02 2dl5A13 SER 21 HB2 0.05 0.10 0.11 -0.04 3.95 4.17 2dl5A13 SER 21 HB3 0.00 -0.10 0.16 -0.04 3.93 3.95 2dl5A13 TYR 22 H 0.21 0.41 0.05 -0.55 8.29 8.41 2dl5A13 TYR 22 HA 0.15 0.08 0.73 -0.75 4.56 4.76 2dl5A13 TYR 22 HB2 0.22 0.14 -0.14 -0.04 3.06 3.24 2dl5A13 TYR 22 HB3 0.04 -0.05 0.07 -0.04 2.98 3.00 2dl5A13 TYR 22 HD2 -0.01 -0.00 -0.11 -0.04 7.15 6.99 2dl5A13 TYR 22 HE2 0.04 -0.08 -0.05 -0.04 6.85 6.72 2dl5A13 LYS 23 H -0.33 0.16 0.11 -0.55 8.42 7.80 2dl5A13 LYS 23 HA -0.07 0.09 0.74 -0.75 4.32 4.33 2dl5A13 LYS 23 HB2 -0.17 -0.02 0.12 -0.04 1.87 1.76 2dl5A13 LYS 23 HB3 -0.11 0.09 -0.08 -0.04 1.79 1.65 2dl5A13 LYS 23 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.29 2dl5A13 LYS 23 HG3 -0.04 0.01 -0.01 -0.04 1.46 1.38 2dl5A13 LYS 23 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 2dl5A13 LYS 23 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 2dl5A13 LYS 23 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2dl5A13 LYS 23 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dl5A13 ALA 24 H -0.01 0.12 0.16 -0.55 8.40 8.12 2dl5A13 ALA 24 HA 0.10 0.04 0.53 -0.75 4.34 4.26 2dl5A13 ALA 24 HB3 0.09 0.03 -0.15 -0.04 1.41 1.34 2dl5A13 SER 25 H 0.06 0.07 0.21 -0.55 8.46 8.25 2dl5A13 SER 25 HA -0.01 0.22 0.77 -0.75 4.49 4.72 2dl5A13 SER 25 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2dl5A13 SER 25 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2dl5A13 GLN 26 H 0.05 -0.06 0.11 -0.55 8.47 8.03 2dl5A13 GLN 26 HA 0.00 0.32 0.92 -0.75 4.36 4.86 2dl5A13 GLN 26 HB2 -0.00 -0.08 0.10 -0.04 2.15 2.14 2dl5A13 GLN 26 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.07 2dl5A13 GLN 26 HG2 0.02 -0.07 -0.13 -0.04 2.40 2.18 2dl5A13 GLN 26 HG3 -0.02 0.02 -0.00 -0.04 2.39 2.35 2dl5A13 GLN 26 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.86 2dl5A13 GLN 26 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 2dl5A13 PRO 27 HA -0.01 0.14 0.39 -0.51 4.44 4.45 2dl5A13 PRO 27 HB2 -0.02 0.06 0.02 -0.04 2.28 2.31 2dl5A13 PRO 27 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2dl5A13 PRO 27 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 2dl5A13 PRO 27 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 2dl5A13 PRO 27 HD2 -0.01 0.05 0.25 -0.04 3.68 3.92 2dl5A13 PRO 27 HD3 -0.01 0.23 0.21 -0.04 3.65 4.04 2dl5A13 ASP 28 H -0.03 -0.01 -0.32 -0.55 8.40 7.50 2dl5A13 ASP 28 HA -0.10 0.21 0.66 -0.75 4.63 4.65 2dl5A13 ASP 28 HB2 -0.02 -0.06 0.03 -0.04 2.71 2.61 2dl5A13 ASP 28 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.72 2dl5A13 GLU 29 H -0.01 0.09 -0.36 -0.55 8.60 7.77 2dl5A13 GLU 29 HA 0.05 0.04 0.68 -0.75 4.29 4.30 2dl5A13 GLU 29 HB2 0.09 0.07 0.13 -0.04 2.09 2.33 2dl5A13 GLU 29 HB3 0.22 -0.01 0.14 -0.04 1.99 2.29 2dl5A13 GLU 29 HG2 0.15 0.17 0.08 -0.04 2.34 2.70 2dl5A13 GLU 29 HG3 -0.04 -0.08 -0.01 -0.04 2.34 2.16 2dl5A13 LEU 30 H 0.18 0.37 0.09 -0.55 8.37 8.46 2dl5A13 LEU 30 HA 0.04 0.18 0.78 -0.75 4.35 4.61 2dl5A13 LEU 30 HB2 0.04 -0.18 -0.34 -0.04 1.64 1.12 2dl5A13 LEU 30 HB3 0.09 -0.00 -0.15 -0.04 1.64 1.54 2dl5A13 LEU 30 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 2dl5A13 LEU 30 HD13 0.04 -0.03 -0.29 -0.04 0.93 0.61 2dl5A13 LEU 30 HD23 -0.01 0.04 -0.36 -0.04 0.89 0.52 2dl5A13 THR 31 H 0.06 0.18 0.03 -0.55 8.28 7.99 2dl5A13 THR 31 HA 0.12 0.02 0.55 -0.75 4.39 4.32 2dl5A13 THR 31 HB 0.04 0.00 0.15 -0.04 4.32 4.47 2dl5A13 THR 31 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 2dl5A13 ILE 32 H 0.17 0.48 0.41 -0.55 8.25 8.76 2dl5A13 ILE 32 HA 0.08 0.17 0.89 -0.75 4.18 4.56 2dl5A13 ILE 32 HB 0.10 -0.05 0.00 -0.04 1.89 1.91 2dl5A13 ILE 32 HG12 0.26 0.11 0.15 -0.04 1.49 1.97 2dl5A13 ILE 32 HG13 0.22 -0.24 -0.14 -0.04 1.21 1.01 2dl5A13 ILE 32 HG23 0.09 0.05 -0.24 -0.04 0.93 0.79 2dl5A13 ILE 32 HD13 0.15 0.03 -0.10 -0.04 0.88 0.91 2dl5A13 GLU 33 H 0.07 0.26 0.09 -0.55 8.60 8.48 2dl5A13 GLU 33 HA 0.06 -0.05 0.69 -0.75 4.29 4.24 2dl5A13 GLU 33 HB2 0.05 -0.02 -0.12 -0.04 2.09 1.96 2dl5A13 GLU 33 HB3 0.04 0.13 -0.08 -0.04 1.99 2.04 2dl5A13 GLU 33 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 2dl5A13 GLU 33 HG3 0.04 0.07 -0.33 -0.04 2.34 2.09 2dl5A13 GLU 34 H -0.01 0.02 0.03 -0.55 8.60 8.10 2dl5A13 GLU 34 HA -0.10 0.21 0.15 -0.75 4.29 3.79 2dl5A13 GLU 34 HB2 -0.17 -0.08 0.05 -0.04 2.09 1.84 2dl5A13 GLU 34 HB3 -0.21 -0.01 0.02 -0.04 1.99 1.75 2dl5A13 GLU 34 HG2 -1.19 0.01 -0.02 -0.04 2.34 1.10 2dl5A13 GLU 34 HG3 -0.37 0.15 0.08 -0.04 2.34 2.16 2dl5A13 HIS 35 H -0.17 0.41 0.24 -0.55 8.41 8.34 2dl5A13 HIS 35 HA 0.02 -0.01 0.33 -0.75 4.63 4.21 2dl5A13 HIS 35 HB2 0.01 0.25 0.18 -0.04 3.26 3.67 2dl5A13 HIS 35 HB3 0.01 -0.04 0.20 -0.04 3.20 3.32 2dl5A13 HIS 35 HD2 -0.00 0.02 -0.13 -0.04 6.97 6.82 2dl5A13 HIS 35 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 2dl5A13 GLU 36 H 0.06 0.10 -0.01 -0.55 8.60 8.20 2dl5A13 GLU 36 HA 0.06 0.16 0.91 -0.75 4.29 4.67 2dl5A13 GLU 36 HB2 0.05 0.25 -0.11 -0.04 2.09 2.25 2dl5A13 GLU 36 HB3 0.05 -0.14 0.15 -0.04 1.99 2.02 2dl5A13 GLU 36 HG2 0.05 -0.08 -0.01 -0.04 2.34 2.25 2dl5A13 GLU 36 HG3 0.04 0.02 -0.26 -0.04 2.34 2.09 2dl5A13 VAL 37 H 0.04 0.19 0.07 -0.55 8.24 7.99 2dl5A13 VAL 37 HA 0.02 0.19 0.73 -0.75 4.13 4.32 2dl5A13 VAL 37 HB 0.02 -0.04 0.19 -0.04 2.12 2.24 2dl5A13 VAL 37 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.95 2dl5A13 VAL 37 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 2dl5A13 LEU 38 H 0.00 0.29 0.28 -0.55 8.37 8.39 2dl5A13 LEU 38 HA 0.00 0.25 0.89 -0.75 4.35 4.73 2dl5A13 LEU 38 HB2 -0.00 -0.05 -0.07 -0.04 1.64 1.47 2dl5A13 LEU 38 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.50 2dl5A13 LEU 38 HG 0.03 0.15 -0.26 -0.04 1.64 1.52 2dl5A13 LEU 38 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 2dl5A13 LEU 38 HD23 0.03 0.02 -0.24 -0.04 0.89 0.65 2dl5A13 GLU 39 H -0.02 0.32 0.16 -0.55 8.60 8.52 2dl5A13 GLU 39 HA -0.05 0.19 0.95 -0.75 4.29 4.62 2dl5A13 GLU 39 HB2 -0.02 0.05 -0.07 -0.04 2.09 2.01 2dl5A13 GLU 39 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.09 2dl5A13 GLU 39 HG2 -0.02 -0.03 -0.26 -0.04 2.34 1.99 2dl5A13 GLU 39 HG3 -0.02 0.01 -0.13 -0.04 2.34 2.15 2dl5A13 VAL 40 H -0.11 0.69 0.23 -0.55 8.24 8.50 2dl5A13 VAL 40 HA -0.08 0.14 0.72 -0.75 4.13 4.16 2dl5A13 VAL 40 HB -0.14 0.04 0.25 -0.04 2.12 2.22 2dl5A13 VAL 40 HG13 -0.13 0.05 -0.08 -0.04 0.97 0.76 2dl5A13 VAL 40 HG23 -0.15 -0.03 -0.07 -0.04 0.95 0.65 2dl5A13 ILE 41 H -0.11 0.24 0.39 -0.55 8.25 8.22 2dl5A13 ILE 41 HA -0.10 0.10 0.80 -0.75 4.18 4.23 2dl5A13 ILE 41 HB -0.04 0.01 0.02 -0.04 1.89 1.84 2dl5A13 ILE 41 HG12 -0.05 0.02 0.05 -0.04 1.49 1.47 2dl5A13 ILE 41 HG13 -0.06 -0.02 -0.07 -0.04 1.21 1.02 2dl5A13 ILE 41 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 2dl5A13 ILE 41 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.75 2dl5A13 GLU 42 H -0.18 0.25 0.23 -0.55 8.60 8.35 2dl5A13 GLU 42 HA -0.28 0.26 0.83 -0.75 4.29 4.34 2dl5A13 GLU 42 HB2 -0.03 -0.05 0.03 -0.04 2.09 2.00 2dl5A13 GLU 42 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 2dl5A13 GLU 42 HG2 -0.03 0.02 -0.31 -0.04 2.34 1.98 2dl5A13 GLU 42 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2dl5A13 ASP 43 H -0.01 0.24 0.11 -0.55 8.40 8.19 2dl5A13 ASP 43 HA 0.05 0.10 0.89 -0.75 4.63 4.92 2dl5A13 ASP 43 HB2 0.11 0.20 0.28 -0.04 2.71 3.25 2dl5A13 ASP 43 HB3 0.23 -0.03 0.09 -0.04 2.70 2.95 2dl5A13 GLY 44 H 0.07 -0.09 -0.53 -0.55 8.43 7.34 2dl5A13 GLY 44 HA2 0.21 0.00 0.15 -0.51 4.01 3.87 2dl5A13 GLY 44 HA3 0.05 0.01 0.02 -0.51 4.01 3.58 2dl5A13 ASP 45 H -0.50 0.04 0.06 -0.55 8.40 7.44 2dl5A13 ASP 45 HA -0.06 0.12 0.45 -0.75 4.63 4.38 2dl5A13 ASP 45 HB2 -0.42 -0.07 0.10 -0.04 2.71 2.28 2dl5A13 ASP 45 HB3 -0.15 0.02 -0.03 -0.04 2.70 2.49 2dl5A13 MET 46 H -0.22 -0.07 -0.09 -0.55 8.47 7.54 2dl5A13 MET 46 HA -0.02 0.16 0.73 -0.75 4.52 4.64 2dl5A13 MET 46 HB2 -0.15 -0.01 0.03 -0.04 2.15 1.98 2dl5A13 MET 46 HB3 0.23 -0.13 -0.06 -0.04 2.03 2.03 2dl5A13 MET 46 HG2 0.22 -0.02 0.01 -0.04 2.63 2.80 2dl5A13 MET 46 HG3 0.07 -0.14 0.15 -0.04 2.56 2.60 2dl5A13 MET 46 HE3 -0.13 -0.00 -0.03 -0.04 2.10 1.90 2dl5A13 GLU 47 H 0.04 0.06 0.15 -0.55 8.60 8.30 2dl5A13 GLU 47 HA 0.04 0.24 0.47 -0.75 4.29 4.28 2dl5A13 GLU 47 HB2 0.02 -0.12 0.21 -0.04 2.09 2.16 2dl5A13 GLU 47 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 2dl5A13 GLU 47 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2dl5A13 GLU 47 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2dl5A13 ASP 48 H 0.05 0.01 0.05 -0.55 8.40 7.96 2dl5A13 ASP 48 HA -0.08 0.07 0.37 -0.75 4.63 4.25 2dl5A13 ASP 48 HB2 -0.05 0.03 0.11 -0.04 2.71 2.75 2dl5A13 ASP 48 HB3 0.04 -0.06 0.08 -0.04 2.70 2.71 2dl5A13 TRP 49 H 0.26 -0.11 -0.62 -0.55 7.97 6.95 2dl5A13 TRP 49 HA -0.06 0.05 0.58 -0.75 4.62 4.44 2dl5A13 TRP 49 HB2 -0.15 -0.07 -0.08 -0.04 3.23 2.88 2dl5A13 TRP 49 HB3 -0.09 -0.03 -0.05 -0.04 3.23 3.02 2dl5A13 TRP 49 HD1 -0.09 -0.08 -0.09 -0.04 7.22 6.93 2dl5A13 TRP 49 HE1 -0.06 0.02 -0.07 -0.04 10.20 10.05 2dl5A13 TRP 49 HE3 -0.00 -0.04 -0.50 -0.04 7.59 7.00 2dl5A13 TRP 49 HZ2 -0.05 0.02 -0.05 -0.04 7.44 7.31 2dl5A13 TRP 49 HZ3 -0.10 0.21 -0.17 -0.04 7.13 7.04 2dl5A13 TRP 49 HH2 -0.08 0.00 -0.03 -0.04 7.19 7.04 2dl5A13 VAL 50 H 0.29 0.28 0.26 -0.55 8.24 8.52 2dl5A13 VAL 50 HA 0.13 0.09 0.19 -0.75 4.13 3.79 2dl5A13 VAL 50 HB 0.12 0.13 0.16 -0.04 2.12 2.49 2dl5A13 VAL 50 HG13 0.11 0.00 -0.28 -0.04 0.97 0.76 2dl5A13 VAL 50 HG23 0.15 0.03 -0.09 -0.04 0.95 1.00 2dl5A13 LYS 51 H 0.07 0.43 0.14 -0.55 8.42 8.51 2dl5A13 LYS 51 HA 0.16 0.43 1.04 -0.75 4.32 5.19 2dl5A13 LYS 51 HB2 0.16 -0.20 0.02 -0.04 1.87 1.80 2dl5A13 LYS 51 HB3 0.01 -0.12 0.09 -0.04 1.79 1.73 2dl5A13 LYS 51 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 2dl5A13 LYS 51 HG3 0.01 0.09 -0.05 -0.04 1.46 1.48 2dl5A13 LYS 51 HD2 0.08 -0.08 -0.06 -0.04 1.69 1.59 2dl5A13 LYS 51 HD3 -0.00 0.01 -0.07 -0.04 1.68 1.58 2dl5A13 LYS 51 HE2 -0.12 0.09 -0.13 -0.04 2.99 2.78 2dl5A13 LYS 51 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.82 2dl5A13 ALA 52 H 0.03 0.43 0.33 -0.55 8.40 8.64 2dl5A13 ALA 52 HA -0.02 0.13 0.76 -0.75 4.34 4.45 2dl5A13 ALA 52 HB3 0.01 0.00 -0.20 -0.04 1.41 1.19 2dl5A13 ARG 53 H -0.02 0.35 0.24 -0.55 8.46 8.47 2dl5A13 ARG 53 HA -0.01 0.37 0.89 -0.75 4.34 4.84 2dl5A13 ARG 53 HB2 -0.02 0.00 -0.10 -0.04 1.90 1.74 2dl5A13 ARG 53 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 2dl5A13 ARG 53 HG2 -0.01 0.21 -0.31 -0.04 1.67 1.52 2dl5A13 ARG 53 HG3 -0.01 0.11 -0.19 -0.04 1.67 1.53 2dl5A13 ARG 53 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2dl5A13 ARG 53 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2dl5A13 ASN 54 H -0.00 0.35 0.07 -0.55 8.53 8.41 2dl5A13 ASN 54 HA 0.01 0.24 0.74 -0.75 4.76 4.99 2dl5A13 ASN 54 HB2 0.01 -0.13 0.16 -0.04 2.88 2.88 2dl5A13 ASN 54 HB3 0.02 0.11 0.04 -0.04 2.79 2.92 2dl5A13 ASN 54 HD21 0.02 0.09 0.00 -0.04 7.03 7.11 2dl5A13 ASN 54 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 2dl5A13 LYS 55 H 0.01 0.21 0.17 -0.55 8.42 8.25 2dl5A13 LYS 55 HA 0.00 0.14 0.38 -0.75 4.32 4.08 2dl5A13 LYS 55 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 2dl5A13 LYS 55 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 2dl5A13 LYS 55 HG2 0.01 -0.20 0.16 -0.04 1.46 1.39 2dl5A13 LYS 55 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 2dl5A13 LYS 55 HD2 0.02 0.04 0.08 -0.04 1.69 1.78 2dl5A13 LYS 55 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 2dl5A13 LYS 55 HE2 0.01 0.02 0.02 -0.04 2.99 3.01 2dl5A13 LYS 55 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dl5A13 VAL 56 H 0.01 0.02 -0.22 -0.55 8.24 7.50 2dl5A13 VAL 56 HA 0.00 0.14 0.43 -0.75 4.13 3.95 2dl5A13 VAL 56 HB 0.00 0.06 0.09 -0.04 2.12 2.23 2dl5A13 VAL 56 HG13 0.01 0.02 0.02 -0.04 0.97 0.97 2dl5A13 VAL 56 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 2dl5A13 GLY 57 H -0.00 0.30 -0.60 -0.55 8.43 7.58 2dl5A13 GLY 57 HA2 -0.01 0.09 0.23 -0.51 4.01 3.81 2dl5A13 GLY 57 HA3 -0.01 0.17 0.67 -0.51 4.01 4.33 2dl5A13 GLN 58 H -0.00 -0.06 -0.26 -0.55 8.47 7.59 2dl5A13 GLN 58 HA -0.02 0.10 0.44 -0.75 4.36 4.13 2dl5A13 GLN 58 HB2 -0.00 -0.13 0.11 -0.04 2.15 2.09 2dl5A13 GLN 58 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 2dl5A13 GLN 58 HG2 -0.01 0.08 0.00 -0.04 2.40 2.42 2dl5A13 GLN 58 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 2dl5A13 GLN 58 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2dl5A13 GLN 58 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2dl5A13 VAL 59 H -0.04 0.19 0.26 -0.55 8.24 8.10 2dl5A13 VAL 59 HA -0.04 0.41 1.10 -0.75 4.13 4.85 2dl5A13 VAL 59 HB -0.06 -0.02 0.18 -0.04 2.12 2.17 2dl5A13 VAL 59 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 2dl5A13 VAL 59 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 2dl5A13 GLY 60 H -0.05 0.32 0.22 -0.55 8.43 8.38 2dl5A13 GLY 60 HA2 -0.34 0.24 0.73 -0.51 4.01 4.13 2dl5A13 GLY 60 HA3 -0.11 0.09 -0.04 -0.51 4.01 3.45 2dl5A13 TYR 61 H -0.09 0.30 0.24 -0.55 8.29 8.19 2dl5A13 TYR 61 HA 0.14 0.35 1.00 -0.75 4.56 5.29 2dl5A13 TYR 61 HB2 -0.19 -0.04 0.08 -0.04 3.06 2.87 2dl5A13 TYR 61 HB3 0.06 -0.05 -0.02 -0.04 2.98 2.93 2dl5A13 TYR 61 HD2 -0.09 0.05 -0.15 -0.04 7.15 6.92 2dl5A13 TYR 61 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 2dl5A13 VAL 62 H 0.40 0.61 0.34 -0.55 8.24 9.04 2dl5A13 VAL 62 HA 0.21 0.16 0.83 -0.75 4.13 4.58 2dl5A13 VAL 62 HB -0.06 0.05 -0.05 -0.04 2.12 2.02 2dl5A13 VAL 62 HG13 0.12 0.05 -0.28 -0.04 0.97 0.82 2dl5A13 VAL 62 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 2dl5A13 PRO 63 HA -0.93 0.10 0.46 -0.51 4.44 3.55 2dl5A13 PRO 63 HB2 -0.56 -0.06 0.05 -0.04 2.28 1.67 2dl5A13 PRO 63 HB3 -1.23 0.05 0.07 -0.04 2.02 0.87 2dl5A13 PRO 63 HG2 -1.20 0.02 0.13 -0.04 2.03 0.94 2dl5A13 PRO 63 HG3 -1.73 0.08 0.07 -0.04 2.03 0.41 2dl5A13 PRO 63 HD2 -0.62 0.15 0.18 -0.04 3.68 3.34 2dl5A13 PRO 63 HD3 -1.04 0.13 0.14 -0.04 3.65 2.84 2dl5A13 GLU 64 H -0.25 0.47 0.34 -0.55 8.60 8.61 2dl5A13 GLU 64 HA 0.04 0.00 0.29 -0.75 4.29 3.86 2dl5A13 GLU 64 HB2 -0.11 0.19 0.12 -0.04 2.09 2.25 2dl5A13 GLU 64 HB3 -0.19 -0.04 0.10 -0.04 1.99 1.82 2dl5A13 GLU 64 HG2 -0.50 0.01 -0.13 -0.04 2.34 1.68 2dl5A13 GLU 64 HG3 -0.16 -0.07 -0.02 -0.04 2.34 2.05 2dl5A13 LYS 65 H -0.16 0.08 -0.19 -0.55 8.42 7.59 2dl5A13 LYS 65 HA -0.11 0.07 0.32 -0.75 4.32 3.85 2dl5A13 LYS 65 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.76 2dl5A13 LYS 65 HB3 -0.12 0.04 -0.00 -0.04 1.79 1.67 2dl5A13 LYS 65 HG2 -0.12 0.04 0.05 -0.04 1.46 1.39 2dl5A13 LYS 65 HG3 -0.16 -0.05 0.05 -0.04 1.46 1.26 2dl5A13 LYS 65 HD2 -0.10 0.03 -0.00 -0.04 1.69 1.58 2dl5A13 LYS 65 HD3 -0.10 -0.00 0.01 -0.04 1.68 1.55 2dl5A13 LYS 65 HE2 -0.08 -0.00 -0.01 -0.04 2.99 2.86 2dl5A13 LYS 65 HE3 -0.16 -0.05 -0.01 -0.04 2.99 2.74 2dl5A13 TYR 66 H 0.18 0.19 -0.40 -0.55 8.29 7.70 2dl5A13 TYR 66 HA -0.12 -0.01 0.43 -0.75 4.56 4.10 2dl5A13 TYR 66 HB2 -0.14 0.19 0.10 -0.04 3.06 3.16 2dl5A13 TYR 66 HB3 0.00 -0.01 0.00 -0.04 2.98 2.93 2dl5A13 TYR 66 HD2 -0.05 0.08 -0.08 -0.04 7.15 7.05 2dl5A13 TYR 66 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 2dl5A13 LEU 67 H 0.10 0.31 -0.16 -0.55 8.37 8.07 2dl5A13 LEU 67 HA 0.13 -0.10 0.37 -0.75 4.35 3.99 2dl5A13 LEU 67 HB2 0.31 0.12 0.03 -0.04 1.64 2.05 2dl5A13 LEU 67 HB3 0.20 -0.15 -0.11 -0.04 1.64 1.54 2dl5A13 LEU 67 HG 0.09 0.08 -0.18 -0.04 1.64 1.58 2dl5A13 LEU 67 HD13 0.18 -0.01 -0.23 -0.04 0.93 0.84 2dl5A13 LEU 67 HD23 0.08 -0.03 -0.20 -0.04 0.89 0.70 2dl5A13 GLN 68 H 0.12 -0.03 0.00 -0.55 8.47 8.02 2dl5A13 GLN 68 HA 0.12 0.25 0.94 -0.75 4.36 4.92 2dl5A13 GLN 68 HB2 0.08 0.03 0.13 -0.04 2.15 2.35 2dl5A13 GLN 68 HB3 0.07 -0.11 0.36 -0.04 2.02 2.30 2dl5A13 GLN 68 HG2 0.07 0.08 0.02 -0.04 2.40 2.53 2dl5A13 GLN 68 HG3 0.06 -0.05 0.04 -0.04 2.39 2.40 2dl5A13 GLN 68 HE21 0.05 -0.14 -0.22 -0.04 6.97 6.63 2dl5A13 GLN 68 HE22 0.08 0.43 -0.24 -0.04 7.69 7.93 2dl5A13 PHE 69 H 0.41 0.25 -0.05 -0.55 8.34 8.39 2dl5A13 PHE 69 HA 0.03 0.10 0.36 -0.75 4.62 4.36 2dl5A13 PHE 69 HB2 0.01 0.04 0.07 -0.04 3.15 3.24 2dl5A13 PHE 69 HB3 0.02 -0.10 0.02 -0.04 3.06 2.97 2dl5A13 PHE 69 HD2 0.04 -0.03 -0.13 -0.04 7.28 7.11 2dl5A13 PHE 69 HE2 0.12 -0.02 -0.10 -0.04 7.38 7.34 2dl5A13 PHE 69 HZ 0.10 0.01 -0.08 -0.04 7.32 7.31 2dl5A13 PRO 70 HA 0.04 0.12 0.38 -0.51 4.44 4.48 2dl5A13 PRO 70 HB2 0.02 -0.02 0.05 -0.04 2.28 2.30 2dl5A13 PRO 70 HB3 0.00 0.06 0.15 -0.04 2.02 2.18 2dl5A13 PRO 70 HG2 0.04 -0.02 0.00 -0.04 2.03 2.02 2dl5A13 PRO 70 HG3 -0.03 0.02 0.11 -0.04 2.03 2.08 2dl5A13 PRO 70 HD2 -0.00 -0.01 0.16 -0.04 3.68 3.79 2dl5A13 PRO 70 HD3 -0.14 0.46 0.21 -0.04 3.65 4.14 2dl5A13 THR 71 H 0.17 -0.06 -0.72 -0.55 8.28 7.12 2dl5A13 THR 71 HA 0.06 -0.05 0.27 -0.75 4.39 3.91 2dl5A13 THR 71 HB 0.06 0.05 -0.03 -0.04 4.32 4.36 2dl5A13 THR 71 HG23 0.02 0.02 -0.25 -0.04 1.22 0.96 2dl5A13 SER 72 H 0.03 0.03 0.15 -0.55 8.46 8.12 2dl5A13 SER 72 HA 0.02 0.12 0.58 -0.75 4.49 4.45 2dl5A13 SER 72 HB2 0.02 0.01 0.16 -0.04 3.95 4.09 2dl5A13 SER 72 HB3 0.01 -0.05 0.18 -0.04 3.93 4.03 2dl5A13 SER 73 H 0.02 0.26 0.25 -0.55 8.46 8.44 2dl5A13 SER 73 HA 0.00 0.10 0.82 -0.75 4.49 4.67 2dl5A13 SER 73 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 2dl5A13 SER 73 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 2dl5A13 GLY 74 H 0.00 0.14 0.16 -0.55 8.43 8.19 2dl5A13 GLY 74 HA2 0.00 0.17 0.89 -0.51 4.01 4.57 2dl5A13 GLY 74 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2dl5A13 PRO 75 HA 0.00 0.09 0.36 -0.51 4.44 4.38 2dl5A13 PRO 75 HB2 0.00 -0.16 0.13 -0.04 2.28 2.21 2dl5A13 PRO 75 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2dl5A13 PRO 75 HG2 0.00 0.11 -0.02 -0.04 2.03 2.07 2dl5A13 PRO 75 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2dl5A13 PRO 75 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 2dl5A13 PRO 75 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2dl5A13 SER 76 H -0.00 0.08 0.12 -0.55 8.46 8.11 2dl5A13 SER 76 HA -0.00 0.12 0.37 -0.75 4.49 4.22 2dl5A13 SER 76 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2dl5A13 SER 76 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.94 2dl5A13 SER 77 H -0.00 -0.02 -0.12 -0.55 8.46 7.78 2dl5A13 SER 77 HA -0.00 0.01 0.32 -0.75 4.49 4.06 2dl5A13 SER 77 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 2dl5A13 SER 77 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 2dl5A13 GLY 78 H -0.00 0.21 0.22 -0.55 8.43 8.31 2dl5A13 GLY 78 HA2 -0.00 0.12 0.41 -0.51 4.01 4.02 2dl5A13 GLY 78 HA3 -0.00 0.14 0.14 -0.51 4.01 3.77