============================================================================= 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. PHE 9 1.000 17.509 -3.458 -5.697 -99.200 -91.000 TRP 39 1.040 1.747 -2.789 0.413 -99.200 -91.000 TRP6 39 1.020 1.927 -0.468 0.029 -99.200 -91.000 HIS 49 0.900 0.060 -12.399 -4.333 -99.200 -91.000 HIS 53 0.900 -7.705 -6.835 5.551 -99.200 -91.000 PHE 66 1.000 -5.668 -0.116 1.486 -99.200 -91.000 HIS 68 0.900 -15.039 -2.465 3.153 -99.200 -91.000 TYR 77 0.840 -2.635 2.105 4.933 -99.200 -91.000 TYR 93 0.840 -2.219 10.800 6.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl9A20 GLY 1 HA2 0.00 -0.03 0.11 -0.51 4.01 3.58 2dl9A20 GLY 1 HA3 0.01 -0.07 0.16 -0.51 4.01 3.60 2dl9A20 SER 2 H 0.00 0.10 0.04 -0.55 8.46 8.07 2dl9A20 SER 2 HA 0.00 0.08 0.78 -0.75 4.49 4.61 2dl9A20 SER 2 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 2dl9A20 SER 2 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 2dl9A20 SER 3 H 0.00 0.13 0.16 -0.55 8.46 8.21 2dl9A20 SER 3 HA 0.00 0.07 0.38 -0.75 4.49 4.18 2dl9A20 SER 3 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2dl9A20 SER 3 HB3 0.00 -0.08 0.11 -0.04 3.93 3.91 2dl9A20 GLY 4 H 0.00 0.03 0.15 -0.55 8.43 8.06 2dl9A20 GLY 4 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2dl9A20 GLY 4 HA3 0.00 0.25 0.93 -0.51 4.01 4.68 2dl9A20 SER 5 H 0.00 0.05 0.12 -0.55 8.46 8.09 2dl9A20 SER 5 HA 0.01 0.22 0.86 -0.75 4.49 4.83 2dl9A20 SER 5 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2dl9A20 SER 5 HB3 0.00 -0.02 0.25 -0.04 3.93 4.12 2dl9A20 SER 6 H 0.00 0.29 -0.03 -0.55 8.46 8.17 2dl9A20 SER 6 HA -0.01 0.07 0.51 -0.75 4.49 4.31 2dl9A20 SER 6 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 2dl9A20 SER 6 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 2dl9A20 GLY 7 H -0.01 0.40 0.08 -0.55 8.43 8.36 2dl9A20 GLY 7 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2dl9A20 GLY 7 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.76 2dl9A20 PRO 8 HA 0.00 0.13 0.29 -0.51 4.44 4.36 2dl9A20 PRO 8 HB2 0.09 -0.18 0.07 -0.04 2.28 2.22 2dl9A20 PRO 8 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 2dl9A20 PRO 8 HG2 0.03 0.10 -0.10 -0.04 2.03 2.02 2dl9A20 PRO 8 HG3 0.02 0.05 0.01 -0.04 2.03 2.07 2dl9A20 PRO 8 HD2 0.00 0.14 0.05 -0.04 3.68 3.83 2dl9A20 PRO 8 HD3 0.00 0.02 -0.18 -0.04 3.65 3.45 2dl9A20 PHE 9 H 0.33 0.11 0.02 -0.55 8.34 8.24 2dl9A20 PHE 9 HA -0.00 0.14 0.34 -0.75 4.62 4.35 2dl9A20 PHE 9 HB2 -0.01 -0.03 -0.04 -0.04 3.15 3.02 2dl9A20 PHE 9 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.98 2dl9A20 PHE 9 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.19 2dl9A20 PHE 9 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.29 2dl9A20 PHE 9 HZ -0.00 0.07 -0.28 -0.04 7.32 7.06 2dl9A20 ILE 10 H 0.11 -0.04 -0.36 -0.55 8.25 7.41 2dl9A20 ILE 10 HA 0.06 0.28 0.43 -0.75 4.18 4.20 2dl9A20 ILE 10 HB 0.03 -0.05 -0.00 -0.04 1.89 1.83 2dl9A20 ILE 10 HG12 -0.00 0.12 -0.11 -0.04 1.49 1.46 2dl9A20 ILE 10 HG13 0.05 -0.16 -0.08 -0.04 1.21 0.98 2dl9A20 ILE 10 HG23 0.02 -0.07 -0.32 -0.04 0.93 0.52 2dl9A20 ILE 10 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 2dl9A20 MET 11 H 0.05 0.36 0.18 -0.55 8.47 8.51 2dl9A20 MET 11 HA 0.01 0.06 0.20 -0.75 4.52 4.04 2dl9A20 MET 11 HB2 0.03 -0.07 -0.05 -0.04 2.15 2.02 2dl9A20 MET 11 HB3 0.02 -0.04 0.00 -0.04 2.03 1.97 2dl9A20 MET 11 HG2 0.04 0.08 -0.04 -0.04 2.63 2.67 2dl9A20 MET 11 HG3 0.03 -0.06 -0.05 -0.04 2.56 2.44 2dl9A20 MET 11 HE3 0.02 0.04 0.03 -0.04 2.10 2.14 2dl9A20 ASP 12 H 0.04 0.13 -0.55 -0.55 8.40 7.47 2dl9A20 ASP 12 HA 0.03 0.14 0.73 -0.75 4.63 4.77 2dl9A20 ASP 12 HB2 0.04 -0.11 -0.12 -0.04 2.71 2.48 2dl9A20 ASP 12 HB3 0.05 0.05 -0.22 -0.04 2.70 2.53 2dl9A20 ALA 13 H 0.03 0.14 0.09 -0.55 8.40 8.11 2dl9A20 ALA 13 HA 0.04 0.11 0.77 -0.75 4.34 4.52 2dl9A20 ALA 13 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 2dl9A20 PRO 14 HA 0.11 0.16 0.52 -0.51 4.44 4.72 2dl9A20 PRO 14 HB2 0.24 -0.03 -0.14 -0.04 2.28 2.32 2dl9A20 PRO 14 HB3 0.36 -0.01 -0.16 -0.04 2.02 2.16 2dl9A20 PRO 14 HG2 0.14 0.06 -0.07 -0.04 2.03 2.11 2dl9A20 PRO 14 HG3 0.24 -0.01 -0.06 -0.04 2.03 2.15 2dl9A20 PRO 14 HD2 0.04 -0.01 0.24 -0.04 3.68 3.91 2dl9A20 PRO 14 HD3 0.10 0.17 0.25 -0.04 3.65 4.12 2dl9A20 ARG 15 H 0.07 0.14 0.22 -0.55 8.46 8.34 2dl9A20 ARG 15 HA 0.06 0.16 0.97 -0.75 4.34 4.78 2dl9A20 ARG 15 HB2 0.04 0.07 -0.06 -0.04 1.90 1.90 2dl9A20 ARG 15 HB3 0.03 0.03 0.08 -0.04 1.80 1.89 2dl9A20 ARG 15 HG2 0.03 0.02 0.06 -0.04 1.67 1.74 2dl9A20 ARG 15 HG3 0.04 -0.01 0.17 -0.04 1.67 1.82 2dl9A20 ARG 15 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2dl9A20 ARG 15 HD3 0.03 0.04 0.01 -0.04 3.22 3.26 2dl9A20 ASP 16 H 0.07 0.10 0.21 -0.55 8.40 8.23 2dl9A20 ASP 16 HA 0.09 0.04 0.47 -0.75 4.63 4.47 2dl9A20 ASP 16 HB2 0.12 0.09 0.11 -0.04 2.71 3.00 2dl9A20 ASP 16 HB3 0.10 -0.11 0.25 -0.04 2.70 2.89 2dl9A20 LEU 17 H 0.02 0.53 0.36 -0.55 8.37 8.73 2dl9A20 LEU 17 HA -0.01 0.15 0.99 -0.75 4.35 4.72 2dl9A20 LEU 17 HB2 -0.05 0.14 0.04 -0.04 1.64 1.73 2dl9A20 LEU 17 HB3 -0.12 -0.06 0.10 -0.04 1.64 1.52 2dl9A20 LEU 17 HG -0.08 -0.03 -0.44 -0.04 1.64 1.05 2dl9A20 LEU 17 HD13 -0.05 0.02 0.04 -0.04 0.93 0.90 2dl9A20 LEU 17 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.60 2dl9A20 ASN 18 H -0.01 0.22 0.14 -0.55 8.53 8.33 2dl9A20 ASN 18 HA -0.00 0.11 1.05 -0.75 4.76 5.16 2dl9A20 ASN 18 HB2 0.02 0.02 0.03 -0.04 2.88 2.91 2dl9A20 ASN 18 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 2dl9A20 ASN 18 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 2dl9A20 ASN 18 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2dl9A20 ILE 19 H -0.05 0.47 0.24 -0.55 8.25 8.36 2dl9A20 ILE 19 HA -0.03 0.15 0.92 -0.75 4.18 4.46 2dl9A20 ILE 19 HB -0.08 -0.02 -0.17 -0.04 1.89 1.58 2dl9A20 ILE 19 HG12 -0.04 0.26 -0.14 -0.04 1.49 1.53 2dl9A20 ILE 19 HG13 -0.03 -0.08 0.08 -0.04 1.21 1.14 2dl9A20 ILE 19 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.62 2dl9A20 ILE 19 HD13 -0.05 -0.04 -0.34 -0.04 0.88 0.41 2dl9A20 SER 20 H -0.02 0.11 0.11 -0.55 8.46 8.12 2dl9A20 SER 20 HA -0.00 -0.00 0.60 -0.75 4.49 4.33 2dl9A20 SER 20 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2dl9A20 SER 20 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 2dl9A20 GLU 21 H 0.01 0.53 0.07 -0.55 8.60 8.65 2dl9A20 GLU 21 HA 0.01 0.06 0.25 -0.75 4.29 3.86 2dl9A20 GLU 21 HB2 0.02 -0.08 -0.23 -0.04 2.09 1.76 2dl9A20 GLU 21 HB3 0.02 -0.06 0.00 -0.04 1.99 1.91 2dl9A20 GLU 21 HG2 0.05 0.21 0.16 -0.04 2.34 2.72 2dl9A20 GLU 21 HG3 0.03 -0.16 0.03 -0.04 2.34 2.20 2dl9A20 GLY 22 H 0.07 0.75 0.22 -0.55 8.43 8.92 2dl9A20 GLY 22 HA2 0.12 0.00 0.31 -0.51 4.01 3.93 2dl9A20 GLY 22 HA3 0.04 0.02 0.45 -0.51 4.01 4.01 2dl9A20 ARG 23 H 0.04 0.04 -0.05 -0.55 8.46 7.94 2dl9A20 ARG 23 HA 0.03 0.20 0.89 -0.75 4.34 4.70 2dl9A20 ARG 23 HB2 -0.00 0.14 -0.11 -0.04 1.90 1.88 2dl9A20 ARG 23 HB3 -0.00 -0.03 0.07 -0.04 1.80 1.80 2dl9A20 ARG 23 HG2 0.01 0.11 -0.23 -0.04 1.67 1.52 2dl9A20 ARG 23 HG3 0.01 0.09 -0.56 -0.04 1.67 1.16 2dl9A20 ARG 23 HD2 -0.01 -0.14 0.00 -0.04 3.22 3.04 2dl9A20 ARG 23 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2dl9A20 MET 24 H 0.01 0.08 0.16 -0.55 8.47 8.18 2dl9A20 MET 24 HA 0.03 0.49 0.81 -0.75 4.52 5.09 2dl9A20 MET 24 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 2dl9A20 MET 24 HB3 0.00 -0.07 0.08 -0.04 2.03 2.00 2dl9A20 MET 24 HG2 0.00 -0.03 -0.11 -0.04 2.63 2.45 2dl9A20 MET 24 HG3 0.02 0.11 0.00 -0.04 2.56 2.65 2dl9A20 MET 24 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.01 2dl9A20 ALA 25 H 0.03 0.49 0.29 -0.55 8.40 8.67 2dl9A20 ALA 25 HA -0.07 0.20 0.88 -0.75 4.34 4.59 2dl9A20 ALA 25 HB3 -0.24 0.01 -0.09 -0.04 1.41 1.05 2dl9A20 GLU 26 H -0.11 0.26 0.13 -0.55 8.60 8.33 2dl9A20 GLU 26 HA -0.04 0.33 0.72 -0.75 4.29 4.54 2dl9A20 GLU 26 HB2 -0.04 -0.01 -0.10 -0.04 2.09 1.90 2dl9A20 GLU 26 HB3 -0.05 -0.01 -0.15 -0.04 1.99 1.74 2dl9A20 GLU 26 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.24 2dl9A20 GLU 26 HG3 -0.02 -0.08 -0.75 -0.04 2.34 1.44 2dl9A20 LEU 27 H -0.17 0.34 0.08 -0.55 8.37 8.08 2dl9A20 LEU 27 HA -0.07 0.18 0.91 -0.75 4.35 4.61 2dl9A20 LEU 27 HB2 -0.58 -0.08 0.17 -0.04 1.64 1.10 2dl9A20 LEU 27 HB3 0.02 0.08 -0.10 -0.04 1.64 1.59 2dl9A20 LEU 27 HG -0.35 -0.01 -0.23 -0.04 1.64 1.00 2dl9A20 LEU 27 HD13 -0.60 -0.00 -0.13 -0.04 0.93 0.16 2dl9A20 LEU 27 HD23 0.04 0.02 -0.12 -0.04 0.89 0.78 2dl9A20 LYS 28 H 0.03 0.18 0.09 -0.55 8.42 8.17 2dl9A20 LYS 28 HA 0.06 0.01 0.39 -0.75 4.32 4.03 2dl9A20 LYS 28 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 2dl9A20 LYS 28 HB3 0.05 0.04 -0.09 -0.04 1.79 1.74 2dl9A20 LYS 28 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2dl9A20 LYS 28 HG3 0.02 0.02 -0.00 -0.04 1.46 1.46 2dl9A20 LYS 28 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 2dl9A20 LYS 28 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.48 2dl9A20 LYS 28 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.84 2dl9A20 LYS 28 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2dl9A20 CYS 29 H 0.13 0.19 0.14 -0.55 8.50 8.40 2dl9A20 CYS 29 HA 0.13 0.35 0.70 -0.75 4.58 5.00 2dl9A20 CYS 29 HB2 0.42 -0.09 -0.23 -0.04 2.97 3.03 2dl9A20 CYS 29 HB3 0.47 0.24 0.15 -0.04 2.97 3.79 2dl9A20 ARG 30 H 0.07 0.66 0.23 -0.55 8.46 8.86 2dl9A20 ARG 30 HA 0.07 0.26 0.93 -0.75 4.34 4.84 2dl9A20 ARG 30 HB2 0.05 -0.22 0.04 -0.04 1.90 1.73 2dl9A20 ARG 30 HB3 0.05 0.05 -0.04 -0.04 1.80 1.82 2dl9A20 ARG 30 HG2 0.05 -0.04 -0.36 -0.04 1.67 1.28 2dl9A20 ARG 30 HG3 0.04 -0.01 -0.17 -0.04 1.67 1.49 2dl9A20 ARG 30 HD2 0.04 0.04 -0.02 -0.04 3.22 3.23 2dl9A20 ARG 30 HD3 0.05 0.06 -0.09 -0.04 3.22 3.20 2dl9A20 THR 31 H 0.06 0.36 0.25 -0.55 8.28 8.40 2dl9A20 THR 31 HA 0.05 0.12 0.87 -0.75 4.39 4.68 2dl9A20 THR 31 HB 0.03 0.03 -0.05 -0.04 4.32 4.30 2dl9A20 THR 31 HG23 0.01 0.02 -0.16 -0.04 1.22 1.04 2dl9A20 PRO 32 HA 0.07 0.08 0.43 -0.51 4.44 4.51 2dl9A20 PRO 32 HB2 0.12 0.10 0.00 -0.04 2.28 2.47 2dl9A20 PRO 32 HB3 0.20 0.04 0.10 -0.04 2.02 2.32 2dl9A20 PRO 32 HG2 0.03 0.01 -0.11 -0.04 2.03 1.92 2dl9A20 PRO 32 HG3 0.20 -0.03 -0.04 -0.04 2.03 2.12 2dl9A20 PRO 32 HD2 0.04 0.07 0.08 -0.04 3.68 3.83 2dl9A20 PRO 32 HD3 0.12 0.21 -0.02 -0.04 3.65 3.93 2dl9A20 PRO 33 HA 0.03 0.06 0.48 -0.51 4.44 4.50 2dl9A20 PRO 33 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2dl9A20 PRO 33 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2dl9A20 PRO 33 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2dl9A20 PRO 33 HG3 0.04 0.04 0.09 -0.04 2.03 2.15 2dl9A20 PRO 33 HD2 0.08 0.08 0.21 -0.04 3.68 4.01 2dl9A20 PRO 33 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 2dl9A20 MET 34 H 0.02 0.13 0.19 -0.55 8.47 8.27 2dl9A20 MET 34 HA 0.01 0.01 0.35 -0.75 4.52 4.14 2dl9A20 MET 34 HB2 0.01 0.21 0.06 -0.04 2.15 2.39 2dl9A20 MET 34 HB3 0.00 -0.03 0.22 -0.04 2.03 2.18 2dl9A20 MET 34 HG2 0.01 0.00 0.04 -0.04 2.63 2.63 2dl9A20 MET 34 HG3 0.01 -0.03 -0.22 -0.04 2.56 2.29 2dl9A20 MET 34 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2dl9A20 SER 35 H 0.01 0.14 -0.06 -0.55 8.46 8.02 2dl9A20 SER 35 HA -0.03 0.18 1.01 -0.75 4.49 4.89 2dl9A20 SER 35 HB2 -0.05 0.01 -0.04 -0.04 3.95 3.83 2dl9A20 SER 35 HB3 -0.01 -0.02 -0.34 -0.04 3.93 3.53 2dl9A20 SER 36 H -0.04 0.63 0.33 -0.55 8.46 8.83 2dl9A20 SER 36 HA 0.01 0.08 0.79 -0.75 4.49 4.62 2dl9A20 SER 36 HB2 -0.03 -0.02 0.19 -0.04 3.95 4.04 2dl9A20 SER 36 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 2dl9A20 VAL 37 H 0.04 0.13 0.22 -0.55 8.24 8.09 2dl9A20 VAL 37 HA -0.04 0.31 1.03 -0.75 4.13 4.68 2dl9A20 VAL 37 HB 0.10 -0.09 0.13 -0.04 2.12 2.22 2dl9A20 VAL 37 HG13 0.16 0.00 -0.19 -0.04 0.97 0.89 2dl9A20 VAL 37 HG23 0.05 0.06 -0.12 -0.04 0.95 0.90 2dl9A20 LYS 38 H -0.16 0.48 0.31 -0.55 8.42 8.50 2dl9A20 LYS 38 HA 0.11 0.21 0.85 -0.75 4.32 4.74 2dl9A20 LYS 38 HB2 -0.06 -0.05 -0.02 -0.04 1.87 1.70 2dl9A20 LYS 38 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 2dl9A20 LYS 38 HG2 0.03 0.15 -0.12 -0.04 1.46 1.48 2dl9A20 LYS 38 HG3 -0.02 -0.06 -0.49 -0.04 1.46 0.85 2dl9A20 LYS 38 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.50 2dl9A20 LYS 38 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 2dl9A20 LYS 38 HE2 0.03 0.12 -0.15 -0.04 2.99 2.95 2dl9A20 LYS 38 HE3 0.03 -0.07 -0.10 -0.04 2.99 2.81 2dl9A20 TRP 39 H 0.20 0.37 0.22 -0.55 7.97 8.21 2dl9A20 TRP 39 HA 0.05 0.23 0.91 -0.75 4.62 5.05 2dl9A20 TRP 39 HB2 0.01 -0.09 -0.05 -0.04 3.23 3.06 2dl9A20 TRP 39 HB3 0.12 0.06 -0.14 -0.04 3.23 3.22 2dl9A20 TRP 39 HD1 -0.01 -0.08 -0.49 -0.04 7.22 6.59 2dl9A20 TRP 39 HE1 -0.00 0.05 -0.37 -0.04 10.20 9.84 2dl9A20 TRP 39 HE3 0.18 -0.00 -0.29 -0.04 7.59 7.44 2dl9A20 TRP 39 HZ2 0.02 0.16 -0.11 -0.04 7.44 7.48 2dl9A20 TRP 39 HZ3 0.09 0.09 -0.20 -0.04 7.13 7.07 2dl9A20 TRP 39 HH2 0.03 0.02 -0.17 -0.04 7.19 7.03 2dl9A20 LEU 40 H 0.13 0.63 0.29 -0.55 8.37 8.86 2dl9A20 LEU 40 HA 0.08 0.23 1.13 -0.75 4.35 5.04 2dl9A20 LEU 40 HB2 0.02 -0.04 0.13 -0.04 1.64 1.70 2dl9A20 LEU 40 HB3 0.03 -0.05 0.21 -0.04 1.64 1.78 2dl9A20 LEU 40 HG 0.01 0.17 0.19 -0.04 1.64 1.97 2dl9A20 LEU 40 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2dl9A20 LEU 40 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.64 2dl9A20 LEU 41 H 0.02 0.69 0.44 -0.55 8.37 8.97 2dl9A20 LEU 41 HA -0.24 0.27 0.89 -0.75 4.35 4.52 2dl9A20 LEU 41 HB2 -0.03 -0.13 0.09 -0.04 1.64 1.53 2dl9A20 LEU 41 HB3 -0.10 0.07 0.09 -0.04 1.64 1.66 2dl9A20 LEU 41 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 2dl9A20 LEU 41 HD13 0.18 0.02 -0.25 -0.04 0.93 0.84 2dl9A20 LEU 41 HD23 0.05 0.06 -0.20 -0.04 0.89 0.76 2dl9A20 PRO 42 HA -0.09 0.11 0.47 -0.51 4.44 4.42 2dl9A20 PRO 42 HB2 -0.10 0.10 0.17 -0.04 2.28 2.41 2dl9A20 PRO 42 HB3 -0.16 -0.12 0.29 -0.04 2.02 1.98 2dl9A20 PRO 42 HG2 -0.19 0.12 -0.05 -0.04 2.03 1.87 2dl9A20 PRO 42 HG3 -0.37 -0.04 0.01 -0.04 2.03 1.59 2dl9A20 PRO 42 HD2 -0.42 0.04 0.19 -0.04 3.68 3.46 2dl9A20 PRO 42 HD3 -0.77 0.31 0.17 -0.04 3.65 3.33 2dl9A20 ASN 43 H -0.07 -0.08 -0.83 -0.55 8.53 7.00 2dl9A20 ASN 43 HA -0.02 0.23 0.79 -0.75 4.76 5.00 2dl9A20 ASN 43 HB2 -0.01 0.03 0.06 -0.04 2.88 2.93 2dl9A20 ASN 43 HB3 -0.03 -0.00 -0.03 -0.04 2.79 2.69 2dl9A20 ASN 43 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 2dl9A20 ASN 43 HD22 0.01 -0.02 -0.16 -0.04 7.74 7.54 2dl9A20 GLY 44 H -0.03 0.24 -0.05 -0.55 8.43 8.05 2dl9A20 GLY 44 HA2 -0.01 0.04 0.33 -0.51 4.01 3.86 2dl9A20 GLY 44 HA3 -0.00 0.21 0.89 -0.51 4.01 4.60 2dl9A20 THR 45 H -0.00 0.24 0.33 -0.55 8.28 8.30 2dl9A20 THR 45 HA 0.02 0.15 0.52 -0.75 4.39 4.32 2dl9A20 THR 45 HB 0.02 -0.08 -0.09 -0.04 4.32 4.13 2dl9A20 THR 45 HG23 0.03 0.03 0.10 -0.04 1.22 1.34 2dl9A20 VAL 46 H 0.03 0.26 0.22 -0.55 8.24 8.20 2dl9A20 VAL 46 HA 0.07 0.35 0.96 -0.75 4.13 4.76 2dl9A20 VAL 46 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 2dl9A20 VAL 46 HG13 0.05 0.03 -0.16 -0.04 0.97 0.84 2dl9A20 VAL 46 HG23 0.02 0.04 -0.21 -0.04 0.95 0.76 2dl9A20 LEU 47 H 0.12 0.54 0.33 -0.55 8.37 8.82 2dl9A20 LEU 47 HA 0.06 0.18 1.00 -0.75 4.35 4.83 2dl9A20 LEU 47 HB2 0.05 0.03 0.05 -0.04 1.64 1.73 2dl9A20 LEU 47 HB3 0.03 0.00 0.15 -0.04 1.64 1.78 2dl9A20 LEU 47 HG 0.01 -0.05 -0.20 -0.04 1.64 1.36 2dl9A20 LEU 47 HD13 -0.24 0.03 -0.04 -0.04 0.93 0.64 2dl9A20 LEU 47 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 2dl9A20 SER 48 H 0.06 0.22 0.28 -0.55 8.46 8.47 2dl9A20 SER 48 HA 0.12 0.26 0.64 -0.75 4.49 4.75 2dl9A20 SER 48 HB2 0.06 0.07 -0.28 -0.04 3.95 3.76 2dl9A20 SER 48 HB3 0.07 -0.18 0.04 -0.04 3.93 3.83 2dl9A20 HIS 49 H 0.16 0.30 0.21 -0.55 8.41 8.53 2dl9A20 HIS 49 HA 0.03 0.16 0.39 -0.75 4.63 4.46 2dl9A20 HIS 49 HB2 0.04 0.02 0.19 -0.04 3.26 3.46 2dl9A20 HIS 49 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 2dl9A20 HIS 49 HD2 0.03 0.04 0.03 -0.04 6.97 7.03 2dl9A20 HIS 49 HE1 0.01 -0.04 0.07 -0.04 7.75 7.74 2dl9A20 ALA 50 H 0.11 -0.13 -0.63 -0.55 8.40 7.21 2dl9A20 ALA 50 HA 0.06 0.10 0.49 -0.75 4.34 4.24 2dl9A20 ALA 50 HB3 0.04 -0.03 0.03 -0.04 1.41 1.41 2dl9A20 SER 51 H 0.06 -0.07 0.05 -0.55 8.46 7.95 2dl9A20 SER 51 HA 0.04 -0.05 0.39 -0.75 4.49 4.12 2dl9A20 SER 51 HB2 0.07 -0.04 0.19 -0.04 3.95 4.13 2dl9A20 SER 51 HB3 0.05 -0.24 0.32 -0.04 3.93 4.03 2dl9A20 ARG 52 H 0.03 0.03 0.18 -0.55 8.46 8.15 2dl9A20 ARG 52 HA 0.03 0.32 0.85 -0.75 4.34 4.79 2dl9A20 ARG 52 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 2dl9A20 ARG 52 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.77 2dl9A20 ARG 52 HG2 -0.00 -0.04 0.11 -0.04 1.67 1.70 2dl9A20 ARG 52 HG3 0.01 0.09 0.10 -0.04 1.67 1.83 2dl9A20 ARG 52 HD2 0.01 0.03 0.03 -0.04 3.22 3.24 2dl9A20 ARG 52 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 2dl9A20 HIS 53 H 0.10 -0.02 -0.25 -0.55 8.41 7.69 2dl9A20 HIS 53 HA -0.03 0.01 0.36 -0.75 4.63 4.22 2dl9A20 HIS 53 HB2 -0.05 -0.09 0.10 -0.04 3.26 3.19 2dl9A20 HIS 53 HB3 -0.10 0.43 0.01 -0.04 3.20 3.49 2dl9A20 HIS 53 HD2 -0.02 0.01 0.01 -0.04 6.97 6.92 2dl9A20 HIS 53 HE1 -0.08 0.01 0.03 -0.04 7.75 7.66 2dl9A20 PRO 54 HA 0.01 0.16 0.39 -0.51 4.44 4.49 2dl9A20 PRO 54 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 2dl9A20 PRO 54 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 2dl9A20 PRO 54 HG2 -0.10 -0.14 0.14 -0.04 2.03 1.89 2dl9A20 PRO 54 HG3 -0.11 0.07 0.09 -0.04 2.03 2.05 2dl9A20 PRO 54 HD2 -0.86 0.00 0.21 -0.04 3.68 2.99 2dl9A20 PRO 54 HD3 -0.21 0.23 0.20 -0.04 3.65 3.82 2dl9A20 ARG 55 H 0.18 0.08 -0.04 -0.55 8.46 8.13 2dl9A20 ARG 55 HA -0.04 -0.04 0.50 -0.75 4.34 4.01 2dl9A20 ARG 55 HB2 0.10 -0.06 0.12 -0.04 1.90 2.01 2dl9A20 ARG 55 HB3 -0.14 -0.02 -0.05 -0.04 1.80 1.55 2dl9A20 ARG 55 HG2 -0.56 -0.04 0.01 -0.04 1.67 1.03 2dl9A20 ARG 55 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 2dl9A20 ARG 55 HD2 -0.55 0.28 0.02 -0.04 3.22 2.93 2dl9A20 ARG 55 HD3 -0.27 0.00 0.01 -0.04 3.22 2.92 2dl9A20 ILE 56 H -0.29 -0.01 -0.10 -0.55 8.25 7.31 2dl9A20 ILE 56 HA -1.03 0.34 0.50 -0.75 4.18 3.24 2dl9A20 ILE 56 HB -0.71 -0.07 0.07 -0.04 1.89 1.14 2dl9A20 ILE 56 HG12 -0.88 0.06 -0.11 -0.04 1.49 0.52 2dl9A20 ILE 56 HG13 -0.73 -0.14 0.00 -0.04 1.21 0.30 2dl9A20 ILE 56 HG23 -0.56 0.01 -0.20 -0.04 0.93 0.13 2dl9A20 ILE 56 HD13 -0.46 0.00 -0.07 -0.04 0.88 0.32 2dl9A20 SER 57 H -0.42 0.78 0.33 -0.55 8.46 8.61 2dl9A20 SER 57 HA -0.14 0.22 0.82 -0.75 4.49 4.63 2dl9A20 SER 57 HB2 -0.14 -0.07 0.09 -0.04 3.95 3.79 2dl9A20 SER 57 HB3 -0.11 -0.05 -0.10 -0.04 3.93 3.63 2dl9A20 VAL 58 H -0.14 0.27 -0.03 -0.55 8.24 7.79 2dl9A20 VAL 58 HA -0.16 0.21 0.66 -0.75 4.13 4.09 2dl9A20 VAL 58 HB -0.10 0.01 -0.10 -0.04 2.12 1.89 2dl9A20 VAL 58 HG13 0.07 0.02 -0.28 -0.04 0.97 0.74 2dl9A20 VAL 58 HG23 0.03 -0.04 -0.33 -0.04 0.95 0.58 2dl9A20 LEU 59 H -0.12 0.70 0.34 -0.55 8.37 8.74 2dl9A20 LEU 59 HA -0.16 0.08 0.45 -0.75 4.35 3.97 2dl9A20 LEU 59 HB2 -0.03 -0.18 0.12 -0.04 1.64 1.50 2dl9A20 LEU 59 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 2dl9A20 LEU 59 HG -0.10 0.23 0.10 -0.04 1.64 1.84 2dl9A20 LEU 59 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 2dl9A20 LEU 59 HD23 -0.06 -0.00 -0.08 -0.04 0.89 0.71 2dl9A20 ASN 60 H -0.04 0.14 0.18 -0.55 8.53 8.27 2dl9A20 ASN 60 HA 0.15 0.11 0.36 -0.75 4.76 4.63 2dl9A20 ASN 60 HB2 0.28 0.05 0.15 -0.04 2.88 3.32 2dl9A20 ASN 60 HB3 0.09 -0.08 0.20 -0.04 2.79 2.96 2dl9A20 ASN 60 HD21 0.15 0.01 0.00 -0.04 7.03 7.14 2dl9A20 ASN 60 HD22 0.07 -0.00 -0.09 -0.04 7.74 7.68 2dl9A20 ASP 61 H 0.04 0.02 -0.09 -0.55 8.40 7.82 2dl9A20 ASP 61 HA 0.05 0.04 0.33 -0.75 4.63 4.30 2dl9A20 ASP 61 HB2 0.04 0.08 -0.06 -0.04 2.71 2.73 2dl9A20 ASP 61 HB3 0.03 -0.02 0.07 -0.04 2.70 2.75 2dl9A20 GLY 62 H 0.04 -0.02 -0.60 -0.55 8.43 7.31 2dl9A20 GLY 62 HA2 0.14 0.02 0.21 -0.51 4.01 3.87 2dl9A20 GLY 62 HA3 0.12 0.16 0.96 -0.51 4.01 4.73 2dl9A20 THR 63 H 0.05 0.06 0.14 -0.55 8.28 7.98 2dl9A20 THR 63 HA 0.14 0.36 1.03 -0.75 4.39 5.16 2dl9A20 THR 63 HB -0.02 -0.13 0.03 -0.04 4.32 4.17 2dl9A20 THR 63 HG23 -0.06 -0.05 -0.18 -0.04 1.22 0.90 2dl9A20 LEU 64 H -0.35 0.31 0.16 -0.55 8.37 7.96 2dl9A20 LEU 64 HA -0.51 0.22 0.77 -0.75 4.35 4.08 2dl9A20 LEU 64 HB2 -2.66 0.04 -0.07 -0.04 1.64 -1.10 2dl9A20 LEU 64 HB3 -0.97 -0.06 0.08 -0.04 1.64 0.65 2dl9A20 LEU 64 HG -0.87 0.05 -0.29 -0.04 1.64 0.48 2dl9A20 LEU 64 HD13 -0.68 0.00 -0.31 -0.04 0.93 -0.10 2dl9A20 LEU 64 HD23 -0.44 -0.01 -0.19 -0.04 0.89 0.21 2dl9A20 ASN 65 H -0.29 0.77 0.32 -0.55 8.53 8.78 2dl9A20 ASN 65 HA 0.01 0.24 0.94 -0.75 4.76 5.19 2dl9A20 ASN 65 HB2 -0.08 -0.07 0.04 -0.04 2.88 2.73 2dl9A20 ASN 65 HB3 -0.13 0.03 0.16 -0.04 2.79 2.81 2dl9A20 ASN 65 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 2dl9A20 ASN 65 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.58 2dl9A20 PHE 66 H 0.14 0.72 0.26 -0.55 8.34 8.90 2dl9A20 PHE 66 HA -0.15 0.30 0.69 -0.75 4.62 4.70 2dl9A20 PHE 66 HB2 -0.17 -0.06 0.04 -0.04 3.15 2.92 2dl9A20 PHE 66 HB3 -0.16 -0.08 -0.20 -0.04 3.06 2.57 2dl9A20 PHE 66 HD2 -0.25 -0.02 -0.43 -0.04 7.28 6.54 2dl9A20 PHE 66 HE2 -0.41 0.04 -0.25 -0.04 7.38 6.72 2dl9A20 PHE 66 HZ -0.83 0.00 -0.21 -0.04 7.32 6.25 2dl9A20 SER 67 H -0.04 0.46 0.17 -0.55 8.46 8.51 2dl9A20 SER 67 HA 0.05 0.04 0.35 -0.75 4.49 4.17 2dl9A20 SER 67 HB2 0.05 0.24 0.11 -0.04 3.95 4.31 2dl9A20 SER 67 HB3 0.18 -0.14 0.03 -0.04 3.93 3.96 2dl9A20 HIS 68 H -0.12 0.01 -0.26 -0.55 8.41 7.50 2dl9A20 HIS 68 HA 0.03 0.40 0.57 -0.75 4.63 4.88 2dl9A20 HIS 68 HB2 0.02 -0.06 -0.02 -0.04 3.26 3.17 2dl9A20 HIS 68 HB3 0.02 0.12 -0.29 -0.04 3.20 3.00 2dl9A20 HIS 68 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.87 2dl9A20 HIS 68 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2dl9A20 VAL 69 H 0.04 0.47 0.11 -0.55 8.24 8.31 2dl9A20 VAL 69 HA 0.01 0.05 0.43 -0.75 4.13 3.86 2dl9A20 VAL 69 HB -0.06 0.01 -0.06 -0.04 2.12 1.97 2dl9A20 VAL 69 HG13 -0.15 0.03 -0.12 -0.04 0.97 0.69 2dl9A20 VAL 69 HG23 -0.03 -0.05 -0.17 -0.04 0.95 0.66 2dl9A20 LEU 70 H 0.02 0.19 0.17 -0.55 8.37 8.21 2dl9A20 LEU 70 HA 0.04 0.19 0.86 -0.75 4.35 4.69 2dl9A20 LEU 70 HB2 0.04 -0.09 0.03 -0.04 1.64 1.57 2dl9A20 LEU 70 HB3 0.05 0.01 0.14 -0.04 1.64 1.80 2dl9A20 LEU 70 HG 0.03 0.02 -0.37 -0.04 1.64 1.28 2dl9A20 LEU 70 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2dl9A20 LEU 70 HD23 0.18 0.03 -0.10 -0.04 0.89 0.97 2dl9A20 LEU 71 H 0.03 0.22 0.14 -0.55 8.37 8.21 2dl9A20 LEU 71 HA 0.01 0.17 0.42 -0.75 4.35 4.20 2dl9A20 LEU 71 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 2dl9A20 LEU 71 HB3 0.02 0.09 0.14 -0.04 1.64 1.85 2dl9A20 LEU 71 HG 0.02 -0.07 0.06 -0.04 1.64 1.61 2dl9A20 LEU 71 HD13 0.02 0.02 0.06 -0.04 0.93 0.98 2dl9A20 LEU 71 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 2dl9A20 SER 72 H 0.02 -0.04 -0.44 -0.55 8.46 7.46 2dl9A20 SER 72 HA 0.01 0.23 0.63 -0.75 4.49 4.61 2dl9A20 SER 72 HB2 0.03 -0.07 0.01 -0.04 3.95 3.87 2dl9A20 SER 72 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2dl9A20 ASP 73 H 0.02 0.29 -0.34 -0.55 8.40 7.82 2dl9A20 ASP 73 HA 0.05 0.14 0.57 -0.75 4.63 4.63 2dl9A20 ASP 73 HB2 0.04 0.03 0.15 -0.04 2.71 2.89 2dl9A20 ASP 73 HB3 0.15 0.03 0.01 -0.04 2.70 2.85 2dl9A20 THR 74 H -0.01 0.06 -0.36 -0.55 8.28 7.42 2dl9A20 THR 74 HA -0.11 0.19 0.47 -0.75 4.39 4.18 2dl9A20 THR 74 HB -0.01 0.10 0.15 -0.04 4.32 4.51 2dl9A20 THR 74 HG23 -0.03 -0.03 0.04 -0.04 1.22 1.15 2dl9A20 GLY 75 H -0.42 0.32 0.31 -0.55 8.43 8.10 2dl9A20 GLY 75 HA2 -0.20 0.02 0.34 -0.51 4.01 3.66 2dl9A20 GLY 75 HA3 -0.20 0.09 0.59 -0.51 4.01 3.99 2dl9A20 VAL 76 H -0.21 0.24 0.21 -0.55 8.24 7.93 2dl9A20 VAL 76 HA 0.02 0.19 0.99 -0.75 4.13 4.57 2dl9A20 VAL 76 HB 0.02 0.01 0.05 -0.04 2.12 2.15 2dl9A20 VAL 76 HG13 0.11 0.00 -0.21 -0.04 0.97 0.83 2dl9A20 VAL 76 HG23 0.22 -0.01 -0.34 -0.04 0.95 0.78 2dl9A20 TYR 77 H 0.30 0.79 0.30 -0.55 8.29 9.12 2dl9A20 TYR 77 HA 0.15 0.33 1.05 -0.75 4.56 5.34 2dl9A20 TYR 77 HB2 0.22 0.01 0.10 -0.04 3.06 3.35 2dl9A20 TYR 77 HB3 0.50 -0.00 -0.07 -0.04 2.98 3.36 2dl9A20 TYR 77 HD2 0.08 0.02 -0.14 -0.04 7.15 7.07 2dl9A20 TYR 77 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.71 2dl9A20 THR 78 H 0.14 0.34 0.18 -0.55 8.28 8.40 2dl9A20 THR 78 HA 0.04 0.28 1.08 -0.75 4.39 5.04 2dl9A20 THR 78 HB 0.00 -0.08 0.16 -0.04 4.32 4.37 2dl9A20 THR 78 HG23 -0.04 0.02 -0.13 -0.04 1.22 1.02 2dl9A20 CYS 79 H -0.24 0.56 0.31 -0.55 8.50 8.59 2dl9A20 CYS 79 HA -1.02 0.12 0.85 -0.75 4.58 3.78 2dl9A20 CYS 79 HB2 -2.30 -0.02 0.01 -0.04 2.97 0.62 2dl9A20 CYS 79 HB3 -0.58 -0.06 0.12 -0.04 2.97 2.41 2dl9A20 MET 80 H -0.46 0.47 0.31 -0.55 8.47 8.23 2dl9A20 MET 80 HA -0.16 0.17 1.02 -0.75 4.52 4.80 2dl9A20 MET 80 HB2 -0.13 -0.06 0.04 -0.04 2.15 1.96 2dl9A20 MET 80 HB3 -0.10 0.01 0.03 -0.04 2.03 1.93 2dl9A20 MET 80 HG2 -0.11 0.04 -0.23 -0.04 2.63 2.29 2dl9A20 MET 80 HG3 -0.12 -0.01 -0.09 -0.04 2.56 2.30 2dl9A20 MET 80 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.95 2dl9A20 VAL 81 H -0.11 0.49 0.30 -0.55 8.24 8.38 2dl9A20 VAL 81 HA -0.10 0.32 0.98 -0.75 4.13 4.58 2dl9A20 VAL 81 HB -0.06 -0.10 0.06 -0.04 2.12 1.98 2dl9A20 VAL 81 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 2dl9A20 VAL 81 HG23 -0.10 0.05 -0.42 -0.04 0.95 0.44 2dl9A20 THR 82 H -0.08 0.44 0.25 -0.55 8.28 8.34 2dl9A20 THR 82 HA -0.12 0.16 1.15 -0.75 4.39 4.83 2dl9A20 THR 82 HB -0.06 -0.05 0.13 -0.04 4.32 4.30 2dl9A20 THR 82 HG23 -0.07 0.03 -0.02 -0.04 1.22 1.12 2dl9A20 ASN 83 H -0.19 0.45 0.35 -0.55 8.53 8.59 2dl9A20 ASN 83 HA -0.11 0.21 0.88 -0.75 4.76 4.99 2dl9A20 ASN 83 HB2 -0.27 0.03 -0.17 -0.04 2.88 2.42 2dl9A20 ASN 83 HB3 -0.43 -0.24 0.11 -0.04 2.79 2.20 2dl9A20 ASN 83 HD21 -0.07 -0.06 -0.05 -0.04 7.03 6.81 2dl9A20 ASN 83 HD22 0.02 0.24 -0.07 -0.04 7.74 7.88 2dl9A20 VAL 84 H -0.08 0.25 0.22 -0.55 8.24 8.08 2dl9A20 VAL 84 HA -0.06 0.15 0.59 -0.75 4.13 4.06 2dl9A20 VAL 84 HB -0.03 0.01 0.12 -0.04 2.12 2.18 2dl9A20 VAL 84 HG13 -0.02 -0.01 0.09 -0.04 0.97 1.00 2dl9A20 VAL 84 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 2dl9A20 ALA 85 H -0.15 -0.03 -0.10 -0.55 8.40 7.57 2dl9A20 ALA 85 HA 0.03 0.18 0.76 -0.75 4.34 4.56 2dl9A20 ALA 85 HB3 0.19 0.00 0.05 -0.04 1.41 1.61 2dl9A20 GLY 86 H -0.57 0.03 -0.02 -0.55 8.43 7.32 2dl9A20 GLY 86 HA2 -0.11 0.15 0.43 -0.51 4.01 3.97 2dl9A20 GLY 86 HA3 -0.17 0.05 0.31 -0.51 4.01 3.69 2dl9A20 ASN 87 H -0.07 0.24 0.23 -0.55 8.53 8.38 2dl9A20 ASN 87 HA -0.18 0.25 1.04 -0.75 4.76 5.11 2dl9A20 ASN 87 HB2 -0.10 -0.01 -0.02 -0.04 2.88 2.72 2dl9A20 ASN 87 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.75 2dl9A20 ASN 87 HD21 -0.04 -0.05 -0.17 -0.04 7.03 6.73 2dl9A20 ASN 87 HD22 -0.05 -0.02 -0.06 -0.04 7.74 7.57 2dl9A20 SER 88 H -0.07 0.75 0.45 -0.55 8.46 9.04 2dl9A20 SER 88 HA -0.00 0.13 0.68 -0.75 4.49 4.55 2dl9A20 SER 88 HB2 0.05 -0.05 -0.05 -0.04 3.95 3.85 2dl9A20 SER 88 HB3 0.02 0.06 0.14 -0.04 3.93 4.10 2dl9A20 ASN 89 H -0.02 0.25 0.26 -0.55 8.53 8.48 2dl9A20 ASN 89 HA -0.10 0.25 0.79 -0.75 4.76 4.94 2dl9A20 ASN 89 HB2 -0.06 0.03 0.08 -0.04 2.88 2.88 2dl9A20 ASN 89 HB3 -0.06 0.02 0.02 -0.04 2.79 2.72 2dl9A20 ASN 89 HD21 -0.02 0.03 -0.26 -0.04 7.03 6.73 2dl9A20 ASN 89 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 2dl9A20 ALA 90 H -0.12 0.62 0.38 -0.55 8.40 8.73 2dl9A20 ALA 90 HA -0.02 0.11 0.75 -0.75 4.34 4.42 2dl9A20 ALA 90 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 2dl9A20 SER 91 H 0.03 0.22 0.23 -0.55 8.46 8.40 2dl9A20 SER 91 HA 0.08 0.25 1.00 -0.75 4.49 5.06 2dl9A20 SER 91 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 2dl9A20 SER 91 HB3 0.08 -0.07 0.01 -0.04 3.93 3.90 2dl9A20 ALA 92 H 0.16 0.14 0.05 -0.55 8.40 8.20 2dl9A20 ALA 92 HA 0.13 -0.03 0.45 -0.75 4.34 4.14 2dl9A20 ALA 92 HB3 0.17 0.07 -0.32 -0.04 1.41 1.30 2dl9A20 TYR 93 H 0.20 0.10 0.20 -0.55 8.29 8.25 2dl9A20 TYR 93 HA 0.10 0.25 0.98 -0.75 4.56 5.13 2dl9A20 TYR 93 HB2 0.04 -0.02 0.11 -0.04 3.06 3.15 2dl9A20 TYR 93 HB3 0.03 -0.06 0.12 -0.04 2.98 3.03 2dl9A20 TYR 93 HD2 0.02 -0.09 -0.20 -0.04 7.15 6.84 2dl9A20 TYR 93 HE2 0.01 -0.06 -0.11 -0.04 6.85 6.66 2dl9A20 LEU 94 H -0.50 0.51 0.26 -0.55 8.37 8.09 2dl9A20 LEU 94 HA -0.07 0.40 1.11 -0.75 4.35 5.03 2dl9A20 LEU 94 HB2 -0.25 0.01 -0.10 -0.04 1.64 1.26 2dl9A20 LEU 94 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 2dl9A20 LEU 94 HG -0.17 -0.02 -0.47 -0.04 1.64 0.95 2dl9A20 LEU 94 HD13 -0.34 0.05 -0.09 -0.04 0.93 0.52 2dl9A20 LEU 94 HD23 -0.42 -0.02 -0.21 -0.04 0.89 0.21 2dl9A20 ASN 95 H 0.03 0.41 0.23 -0.55 8.53 8.65 2dl9A20 ASN 95 HA 0.06 0.10 0.81 -0.75 4.76 4.98 2dl9A20 ASN 95 HB2 0.25 0.01 -0.01 -0.04 2.88 3.10 2dl9A20 ASN 95 HB3 0.08 -0.04 0.13 -0.04 2.79 2.92 2dl9A20 ASN 95 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.97 2dl9A20 ASN 95 HD22 0.04 0.01 -0.11 -0.04 7.74 7.63 2dl9A20 VAL 96 H 0.01 0.18 0.15 -0.55 8.24 8.03 2dl9A20 VAL 96 HA -0.02 0.56 0.95 -0.75 4.13 4.86 2dl9A20 VAL 96 HB -0.01 -0.04 -0.01 -0.04 2.12 2.01 2dl9A20 VAL 96 HG13 -0.00 -0.07 -0.61 -0.04 0.97 0.24 2dl9A20 VAL 96 HG23 -0.06 0.02 -0.37 -0.04 0.95 0.50 2dl9A20 SER 97 H 0.00 0.33 0.11 -0.55 8.46 8.35 2dl9A20 SER 97 HA 0.01 0.15 0.97 -0.75 4.49 4.87 2dl9A20 SER 97 HB2 0.02 0.00 -0.09 -0.04 3.95 3.84 2dl9A20 SER 97 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2dl9A20 SER 98 H 0.01 0.14 0.15 -0.55 8.46 8.21 2dl9A20 SER 98 HA 0.01 -0.06 0.38 -0.75 4.49 4.07 2dl9A20 SER 98 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 2dl9A20 SER 98 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2dl9A20 GLY 99 H 0.01 0.06 0.20 -0.55 8.43 8.16 2dl9A20 GLY 99 HA2 0.01 0.22 0.88 -0.51 4.01 4.60 2dl9A20 GLY 99 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 2dl9A20 PRO 100 HA 0.00 0.10 0.40 -0.51 4.44 4.43 2dl9A20 PRO 100 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2dl9A20 PRO 100 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dl9A20 PRO 100 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 2dl9A20 PRO 100 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2dl9A20 PRO 100 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 2dl9A20 PRO 100 HD3 0.00 0.17 0.20 -0.04 3.65 3.99 2dl9A20 SER 101 H 0.00 0.03 -0.22 -0.55 8.46 7.72 2dl9A20 SER 101 HA 0.00 0.01 0.33 -0.75 4.49 4.07 2dl9A20 SER 101 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.89 2dl9A20 SER 101 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 2dl9A20 SER 102 H -0.00 0.16 0.12 -0.55 8.46 8.20 2dl9A20 SER 102 HA 0.00 0.14 0.94 -0.75 4.49 4.81 2dl9A20 SER 102 HB2 -0.00 -0.02 0.19 -0.04 3.95 4.08 2dl9A20 SER 102 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 2dl9A20 GLY 103 H -0.00 0.17 -0.03 -0.55 8.43 8.02 2dl9A20 GLY 103 HA2 -0.01 0.04 0.18 -0.51 4.01 3.71 2dl9A20 GLY 103 HA3 -0.00 0.16 0.37 -0.51 4.01 4.03