============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 4.839 8.646 -1.298 -99.200 -91.000 HIS 17 0.900 -0.616 4.371 13.915 -99.200 -91.000 PHE 27 1.000 -5.527 -3.522 0.673 -99.200 -91.000 PHE 32 1.000 -14.167 -5.323 -5.052 -99.200 -91.000 HIS 40 0.900 -17.930 2.308 8.620 -99.200 -91.000 TRP 55 1.040 -4.655 4.986 3.815 -99.200 -91.000 TRP6 55 1.020 -5.000 2.652 3.816 -99.200 -91.000 PHE 56 1.000 -9.613 1.195 0.701 -99.200 -91.000 TYR 61 0.840 0.475 3.460 -6.700 -99.200 -91.000 HIS 62 0.900 5.029 0.754 2.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn0A19 GLY 1 HA2 0.01 -0.07 0.14 -0.51 4.01 3.58 2dn0A19 GLY 1 HA3 0.01 0.01 0.11 -0.51 4.01 3.62 2dn0A19 SER 2 H 0.01 -0.02 0.07 -0.55 8.46 7.97 2dn0A19 SER 2 HA 0.01 0.25 0.88 -0.75 4.49 4.87 2dn0A19 SER 2 HB2 0.00 0.04 -0.10 -0.04 3.95 3.85 2dn0A19 SER 2 HB3 0.00 -0.07 0.06 -0.04 3.93 3.89 2dn0A19 SER 3 H 0.00 0.01 0.13 -0.55 8.46 8.05 2dn0A19 SER 3 HA 0.00 0.11 0.74 -0.75 4.49 4.59 2dn0A19 SER 3 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 2dn0A19 SER 3 HB3 0.00 0.02 0.03 -0.04 3.93 3.95 2dn0A19 GLY 4 H 0.01 0.15 0.08 -0.55 8.43 8.13 2dn0A19 GLY 4 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 2dn0A19 GLY 4 HA3 0.01 0.15 0.63 -0.51 4.01 4.28 2dn0A19 SER 5 H 0.01 0.13 0.04 -0.55 8.46 8.09 2dn0A19 SER 5 HA 0.01 0.21 0.84 -0.75 4.49 4.80 2dn0A19 SER 5 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2dn0A19 SER 5 HB3 0.02 0.04 -0.12 -0.04 3.93 3.83 2dn0A19 SER 6 H 0.02 0.22 0.03 -0.55 8.46 8.18 2dn0A19 SER 6 HA 0.02 -0.01 0.42 -0.75 4.49 4.17 2dn0A19 SER 6 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 2dn0A19 SER 6 HB3 0.02 0.02 0.17 -0.04 3.93 4.11 2dn0A19 GLY 7 H 0.02 0.17 0.16 -0.55 8.43 8.24 2dn0A19 GLY 7 HA2 0.04 0.12 0.54 -0.51 4.01 4.20 2dn0A19 GLY 7 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2dn0A19 ALA 8 H 0.03 0.11 0.08 -0.55 8.40 8.07 2dn0A19 ALA 8 HA 0.01 0.26 0.94 -0.75 4.34 4.79 2dn0A19 ALA 8 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 2dn0A19 SER 9 H 0.01 0.21 0.09 -0.55 8.46 8.22 2dn0A19 SER 9 HA 0.09 0.11 0.88 -0.75 4.49 4.81 2dn0A19 SER 9 HB2 0.10 0.04 -0.04 -0.04 3.95 4.01 2dn0A19 SER 9 HB3 -0.13 0.04 -0.04 -0.04 3.93 3.77 2dn0A19 ILE 10 H 0.07 0.11 0.06 -0.55 8.25 7.94 2dn0A19 ILE 10 HA -0.32 0.26 0.83 -0.75 4.18 4.20 2dn0A19 ILE 10 HB -0.04 -0.10 0.11 -0.04 1.89 1.81 2dn0A19 ILE 10 HG12 -0.05 0.03 -0.06 -0.04 1.49 1.36 2dn0A19 ILE 10 HG13 -0.08 0.08 -0.23 -0.04 1.21 0.94 2dn0A19 ILE 10 HG23 -0.14 -0.02 -0.09 -0.04 0.93 0.64 2dn0A19 ILE 10 HD13 -0.00 -0.02 -0.22 -0.04 0.88 0.59 2dn0A19 TYR 11 H 0.06 0.03 0.10 -0.55 8.29 7.93 2dn0A19 TYR 11 HA -0.01 -0.03 0.30 -0.75 4.56 4.07 2dn0A19 TYR 11 HB2 -0.06 0.02 0.17 -0.04 3.06 3.15 2dn0A19 TYR 11 HB3 -0.06 -0.03 -0.00 -0.04 2.98 2.85 2dn0A19 TYR 11 HD2 -0.05 -0.15 -0.24 -0.04 7.15 6.67 2dn0A19 TYR 11 HE2 -0.05 0.00 -0.14 -0.04 6.85 6.61 2dn0A19 LYS 12 H -0.05 0.01 -0.27 -0.55 8.42 7.56 2dn0A19 LYS 12 HA -0.04 0.25 0.92 -0.75 4.32 4.69 2dn0A19 LYS 12 HB2 -0.12 -0.10 0.02 -0.04 1.87 1.64 2dn0A19 LYS 12 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.74 2dn0A19 LYS 12 HG2 -0.14 0.03 -0.00 -0.04 1.46 1.31 2dn0A19 LYS 12 HG3 -0.37 0.32 -0.28 -0.04 1.46 1.08 2dn0A19 LYS 12 HD2 -0.16 -0.04 -0.02 -0.04 1.69 1.42 2dn0A19 LYS 12 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.49 2dn0A19 LYS 12 HE2 -0.10 0.02 -0.00 -0.04 2.99 2.86 2dn0A19 LYS 12 HE3 -0.17 0.04 0.00 -0.04 2.99 2.82 2dn0A19 ASN 13 H 0.03 0.36 0.01 -0.55 8.53 8.38 2dn0A19 ASN 13 HA 0.01 0.14 0.46 -0.75 4.76 4.62 2dn0A19 ASN 13 HB2 0.05 -0.07 -0.22 -0.04 2.88 2.59 2dn0A19 ASN 13 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.70 2dn0A19 ASN 13 HD21 0.03 -0.15 -0.22 -0.04 7.03 6.65 2dn0A19 ASN 13 HD22 0.01 0.01 -0.05 -0.04 7.74 7.68 2dn0A19 LYS 14 H 0.03 0.18 0.01 -0.55 8.42 8.09 2dn0A19 LYS 14 HA 0.05 0.22 0.93 -0.75 4.32 4.76 2dn0A19 LYS 14 HB2 0.03 0.02 -0.08 -0.04 1.87 1.79 2dn0A19 LYS 14 HB3 0.03 -0.02 0.18 -0.04 1.79 1.94 2dn0A19 LYS 14 HG2 0.05 -0.03 -0.06 -0.04 1.46 1.38 2dn0A19 LYS 14 HG3 0.06 0.06 0.02 -0.04 1.46 1.55 2dn0A19 LYS 14 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2dn0A19 LYS 14 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2dn0A19 LYS 14 HE2 0.04 0.01 -0.01 -0.04 2.99 3.00 2dn0A19 LYS 14 HE3 0.03 0.01 -0.05 -0.04 2.99 2.95 2dn0A19 LYS 15 H 0.05 0.17 -0.07 -0.55 8.42 8.01 2dn0A19 LYS 15 HA 0.03 0.08 0.51 -0.75 4.32 4.18 2dn0A19 LYS 15 HB2 0.04 0.02 -0.01 -0.04 1.87 1.88 2dn0A19 LYS 15 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 2dn0A19 LYS 15 HG2 0.06 0.00 -0.06 -0.04 1.46 1.41 2dn0A19 LYS 15 HG3 0.10 0.01 -0.07 -0.04 1.46 1.46 2dn0A19 LYS 15 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 2dn0A19 LYS 15 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 2dn0A19 LYS 15 HE2 0.13 -0.01 -0.06 -0.04 2.99 3.01 2dn0A19 LYS 15 HE3 0.24 0.01 -0.05 -0.04 2.99 3.15 2dn0A19 SER 16 H 0.02 0.13 0.18 -0.55 8.46 8.24 2dn0A19 SER 16 HA 0.09 0.15 0.56 -0.75 4.49 4.54 2dn0A19 SER 16 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 2dn0A19 SER 16 HB3 0.03 -0.10 0.08 -0.04 3.93 3.91 2dn0A19 HIS 17 H 0.26 0.24 0.20 -0.55 8.41 8.56 2dn0A19 HIS 17 HA -0.01 0.06 0.36 -0.75 4.63 4.28 2dn0A19 HIS 17 HB2 -0.01 0.00 0.14 -0.04 3.26 3.35 2dn0A19 HIS 17 HB3 -0.01 0.04 -0.01 -0.04 3.20 3.17 2dn0A19 HIS 17 HD2 0.00 0.01 -0.00 -0.04 6.97 6.94 2dn0A19 HIS 17 HE1 0.01 0.04 0.00 -0.04 7.75 7.77 2dn0A19 GLU 18 H 0.07 0.05 -0.28 -0.55 8.60 7.89 2dn0A19 GLU 18 HA 0.02 0.08 0.31 -0.75 4.29 3.94 2dn0A19 GLU 18 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 2dn0A19 GLU 18 HB3 0.00 -0.08 0.05 -0.04 1.99 1.93 2dn0A19 GLU 18 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 2dn0A19 GLU 18 HG3 -0.02 0.07 -0.34 -0.04 2.34 2.01 2dn0A19 GLN 19 H -0.03 0.13 -0.22 -0.55 8.47 7.80 2dn0A19 GLN 19 HA -0.08 0.14 0.54 -0.75 4.36 4.21 2dn0A19 GLN 19 HB2 -0.11 -0.06 0.02 -0.04 2.15 1.96 2dn0A19 GLN 19 HB3 -0.06 0.12 0.09 -0.04 2.02 2.13 2dn0A19 GLN 19 HG2 -0.06 0.14 0.16 -0.04 2.40 2.59 2dn0A19 GLN 19 HG3 -0.12 -0.03 -0.06 -0.04 2.39 2.14 2dn0A19 GLN 19 HE21 -0.07 -0.10 -0.00 -0.04 6.97 6.76 2dn0A19 GLN 19 HE22 -0.03 0.06 0.04 -0.04 7.69 7.73 2dn0A19 LEU 20 H -0.11 0.37 -0.06 -0.55 8.37 8.02 2dn0A19 LEU 20 HA -0.35 -0.02 0.29 -0.75 4.35 3.51 2dn0A19 LEU 20 HB2 -0.17 0.10 -0.05 -0.04 1.64 1.48 2dn0A19 LEU 20 HB3 -0.21 0.02 0.09 -0.04 1.64 1.50 2dn0A19 LEU 20 HG -0.12 -0.01 -0.13 -0.04 1.64 1.34 2dn0A19 LEU 20 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2dn0A19 LEU 20 HD23 -0.36 0.00 -0.08 -0.04 0.89 0.42 2dn0A19 SER 21 H -0.08 0.64 -0.22 -0.55 8.46 8.25 2dn0A19 SER 21 HA -0.06 -0.02 0.31 -0.75 4.49 3.96 2dn0A19 SER 21 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 2dn0A19 SER 21 HB3 -0.03 0.07 0.06 -0.04 3.93 3.98 2dn0A19 ALA 22 H -0.10 0.32 -0.22 -0.55 8.40 7.87 2dn0A19 ALA 22 HA -0.04 -0.02 0.38 -0.75 4.34 3.90 2dn0A19 ALA 22 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 2dn0A19 LEU 23 H -0.32 0.33 -0.08 -0.55 8.37 7.76 2dn0A19 LEU 23 HA -0.33 -0.03 0.36 -0.75 4.35 3.59 2dn0A19 LEU 23 HB2 -1.26 0.08 0.12 -0.04 1.64 0.54 2dn0A19 LEU 23 HB3 -1.90 -0.02 -0.02 -0.04 1.64 -0.34 2dn0A19 LEU 23 HG -0.43 0.03 -0.01 -0.04 1.64 1.19 2dn0A19 LEU 23 HD13 -0.89 -0.02 -0.07 -0.04 0.93 -0.10 2dn0A19 LEU 23 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 2dn0A19 LYS 24 H -0.35 0.69 -0.11 -0.55 8.42 8.10 2dn0A19 LYS 24 HA 0.12 -0.00 0.32 -0.75 4.32 4.01 2dn0A19 LYS 24 HB2 -0.06 0.13 0.11 -0.04 1.87 2.02 2dn0A19 LYS 24 HB3 0.02 -0.02 -0.04 -0.04 1.79 1.70 2dn0A19 LYS 24 HG2 0.13 0.01 -0.02 -0.04 1.46 1.53 2dn0A19 LYS 24 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 2dn0A19 LYS 24 HD2 -0.05 -0.05 -0.11 -0.04 1.69 1.44 2dn0A19 LYS 24 HD3 -0.04 -0.03 -0.13 -0.04 1.68 1.44 2dn0A19 LYS 24 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 2dn0A19 LYS 24 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2dn0A19 GLY 25 H -0.04 0.70 -0.09 -0.55 8.43 8.45 2dn0A19 GLY 25 HA2 0.05 0.00 0.47 -0.51 4.01 4.03 2dn0A19 GLY 25 HA3 0.02 0.03 0.33 -0.51 4.01 3.88 2dn0A19 SER 26 H 0.01 0.75 0.10 -0.55 8.46 8.77 2dn0A19 SER 26 HA 0.08 -0.09 0.29 -0.75 4.49 4.02 2dn0A19 SER 26 HB2 0.09 0.02 0.08 -0.04 3.95 4.10 2dn0A19 SER 26 HB3 0.15 0.12 0.04 -0.04 3.93 4.20 2dn0A19 PHE 27 H 0.16 0.27 -0.95 -0.55 8.34 7.27 2dn0A19 PHE 27 HA 0.18 0.11 0.40 -0.75 4.62 4.56 2dn0A19 PHE 27 HB2 -0.02 -0.03 0.08 -0.04 3.15 3.14 2dn0A19 PHE 27 HB3 0.05 0.10 0.15 -0.04 3.06 3.32 2dn0A19 PHE 27 HD2 -0.01 -0.04 -0.15 -0.04 7.28 7.03 2dn0A19 PHE 27 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 2dn0A19 PHE 27 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2dn0A19 CYS 28 H 0.25 0.29 0.12 -0.55 8.50 8.62 2dn0A19 CYS 28 HA 0.18 0.05 0.39 -0.75 4.58 4.45 2dn0A19 CYS 28 HB2 0.10 -0.05 0.02 -0.04 2.97 3.00 2dn0A19 CYS 28 HB3 0.16 -0.01 0.12 -0.04 2.97 3.20 2dn0A19 ARG 29 H 0.07 0.61 -0.10 -0.55 8.46 8.49 2dn0A19 ARG 29 HA 0.02 -0.03 0.30 -0.75 4.34 3.87 2dn0A19 ARG 29 HB2 0.03 -0.07 -0.07 -0.04 1.90 1.75 2dn0A19 ARG 29 HB3 0.03 0.04 -0.06 -0.04 1.80 1.77 2dn0A19 ARG 29 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 2dn0A19 ARG 29 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.59 2dn0A19 ARG 29 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2dn0A19 ARG 29 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2dn0A19 ASN 30 H 0.01 0.49 -0.40 -0.55 8.53 8.09 2dn0A19 ASN 30 HA -0.09 0.07 0.85 -0.75 4.76 4.83 2dn0A19 ASN 30 HB2 -0.25 0.02 -0.04 -0.04 2.88 2.57 2dn0A19 ASN 30 HB3 -0.12 -0.05 -0.08 -0.04 2.79 2.50 2dn0A19 ASN 30 HD21 -0.09 0.07 -0.71 -0.04 7.03 6.25 2dn0A19 ASN 30 HD22 0.07 -0.16 -0.14 -0.04 7.74 7.48 2dn0A19 GLN 31 H -0.09 0.08 0.09 -0.55 8.47 8.00 2dn0A19 GLN 31 HA -0.13 0.13 0.38 -0.75 4.36 3.99 2dn0A19 GLN 31 HB2 0.15 -0.11 0.16 -0.04 2.15 2.30 2dn0A19 GLN 31 HB3 0.24 -0.00 0.01 -0.04 2.02 2.23 2dn0A19 GLN 31 HG2 0.02 0.02 0.11 -0.04 2.40 2.51 2dn0A19 GLN 31 HG3 0.09 -0.05 0.06 -0.04 2.39 2.46 2dn0A19 GLN 31 HE21 0.05 -0.05 0.02 -0.04 6.97 6.95 2dn0A19 GLN 31 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2dn0A19 PHE 32 H -0.42 0.01 -0.20 -0.55 8.34 7.18 2dn0A19 PHE 32 HA -0.06 0.27 0.92 -0.75 4.62 5.00 2dn0A19 PHE 32 HB2 -0.09 0.05 -0.02 -0.04 3.15 3.05 2dn0A19 PHE 32 HB3 -0.07 0.04 -0.07 -0.04 3.06 2.92 2dn0A19 PHE 32 HD2 -0.06 0.02 -0.15 -0.04 7.28 7.06 2dn0A19 PHE 32 HE2 -0.03 -0.02 -0.02 -0.04 7.38 7.27 2dn0A19 PHE 32 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2dn0A19 PRO 33 HA -0.09 0.00 0.46 -0.51 4.44 4.30 2dn0A19 PRO 33 HB2 -0.23 -0.06 -0.01 -0.04 2.28 1.95 2dn0A19 PRO 33 HB3 -0.28 0.05 0.04 -0.04 2.02 1.79 2dn0A19 PRO 33 HG2 -0.38 0.00 0.12 -0.04 2.03 1.73 2dn0A19 PRO 33 HG3 -1.66 0.04 0.06 -0.04 2.03 0.43 2dn0A19 PRO 33 HD2 -0.11 0.08 0.23 -0.04 3.68 3.84 2dn0A19 PRO 33 HD3 -0.25 0.27 0.16 -0.04 3.65 3.79 2dn0A19 GLY 34 H -0.09 0.05 0.19 -0.55 8.43 8.03 2dn0A19 GLY 34 HA2 -0.00 0.28 0.60 -0.51 4.01 4.37 2dn0A19 GLY 34 HA3 -0.06 -0.03 0.42 -0.51 4.01 3.84 2dn0A19 GLN 35 H -0.01 0.19 0.17 -0.55 8.47 8.27 2dn0A19 GLN 35 HA -0.01 0.16 0.50 -0.75 4.36 4.26 2dn0A19 GLN 35 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 2dn0A19 GLN 35 HB3 -0.00 0.05 -0.01 -0.04 2.02 2.02 2dn0A19 GLN 35 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 2dn0A19 GLN 35 HG3 0.01 0.01 0.05 -0.04 2.39 2.41 2dn0A19 GLN 35 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2dn0A19 GLN 35 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 2dn0A19 SER 36 H -0.02 0.07 -0.01 -0.55 8.46 7.96 2dn0A19 SER 36 HA 0.01 0.16 0.46 -0.75 4.49 4.36 2dn0A19 SER 36 HB2 -0.02 0.08 -0.02 -0.04 3.95 3.95 2dn0A19 SER 36 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 2dn0A19 GLU 37 H -0.02 -0.02 -0.26 -0.55 8.60 7.76 2dn0A19 GLU 37 HA 0.06 0.11 0.31 -0.75 4.29 4.02 2dn0A19 GLU 37 HB2 -0.03 -0.11 0.12 -0.04 2.09 2.03 2dn0A19 GLU 37 HB3 0.03 0.13 -0.02 -0.04 1.99 2.08 2dn0A19 GLU 37 HG2 -0.01 0.18 0.06 -0.04 2.34 2.53 2dn0A19 GLU 37 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2dn0A19 VAL 38 H -0.01 0.39 -0.24 -0.55 8.24 7.83 2dn0A19 VAL 38 HA 0.01 0.02 0.32 -0.75 4.13 3.72 2dn0A19 VAL 38 HB -0.01 0.06 0.10 -0.04 2.12 2.24 2dn0A19 VAL 38 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 2dn0A19 VAL 38 HG23 -0.08 0.00 -0.02 -0.04 0.95 0.81 2dn0A19 GLU 39 H 0.02 0.35 -0.17 -0.55 8.60 8.25 2dn0A19 GLU 39 HA 0.01 -0.04 0.31 -0.75 4.29 3.82 2dn0A19 GLU 39 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 2dn0A19 GLU 39 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.96 2dn0A19 GLU 39 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 2dn0A19 GLU 39 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2dn0A19 HIS 40 H 0.11 0.47 -0.53 -0.55 8.41 7.92 2dn0A19 HIS 40 HA -0.01 0.01 0.47 -0.75 4.63 4.35 2dn0A19 HIS 40 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 2dn0A19 HIS 40 HB3 -0.00 0.16 0.23 -0.04 3.20 3.54 2dn0A19 HIS 40 HD2 -0.01 -0.00 0.04 -0.04 6.97 6.95 2dn0A19 HIS 40 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2dn0A19 LEU 41 H 0.04 0.74 0.10 -0.55 8.37 8.70 2dn0A19 LEU 41 HA -0.20 -0.01 0.45 -0.75 4.35 3.84 2dn0A19 LEU 41 HB2 0.02 0.01 0.22 -0.04 1.64 1.85 2dn0A19 LEU 41 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 2dn0A19 LEU 41 HG 0.11 0.20 0.00 -0.04 1.64 1.90 2dn0A19 LEU 41 HD13 0.20 -0.04 -0.16 -0.04 0.93 0.89 2dn0A19 LEU 41 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 2dn0A19 THR 42 H -0.01 0.47 0.04 -0.55 8.28 8.23 2dn0A19 THR 42 HA -0.02 0.07 0.24 -0.75 4.39 3.93 2dn0A19 THR 42 HB 0.01 -0.14 -0.07 -0.04 4.32 4.08 2dn0A19 THR 42 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 2dn0A19 LYS 43 H -0.07 0.18 -1.11 -0.55 8.42 6.86 2dn0A19 LYS 43 HA -0.04 0.04 0.54 -0.75 4.32 4.11 2dn0A19 LYS 43 HB2 -0.08 0.20 0.21 -0.04 1.87 2.16 2dn0A19 LYS 43 HB3 -0.05 -0.07 0.00 -0.04 1.79 1.64 2dn0A19 LYS 43 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.35 2dn0A19 LYS 43 HG3 -0.01 0.06 0.02 -0.04 1.46 1.49 2dn0A19 LYS 43 HD2 0.03 0.04 -0.03 -0.04 1.69 1.69 2dn0A19 LYS 43 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 2dn0A19 LYS 43 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2dn0A19 LYS 43 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dn0A19 VAL 44 H -0.22 0.57 0.25 -0.55 8.24 8.29 2dn0A19 VAL 44 HA -0.11 0.03 0.50 -0.75 4.13 3.79 2dn0A19 VAL 44 HB -0.23 -0.09 0.20 -0.04 2.12 1.95 2dn0A19 VAL 44 HG13 -0.10 -0.03 -0.01 -0.04 0.97 0.80 2dn0A19 VAL 44 HG23 -0.64 -0.03 0.06 -0.04 0.95 0.30 2dn0A19 THR 45 H -0.12 0.62 0.07 -0.55 8.28 8.29 2dn0A19 THR 45 HA -0.08 0.03 0.50 -0.75 4.39 4.09 2dn0A19 THR 45 HB -0.10 -0.07 0.01 -0.04 4.32 4.13 2dn0A19 THR 45 HG23 -0.15 -0.01 -0.04 -0.04 1.22 0.99 2dn0A19 GLY 46 H -0.06 0.24 -0.58 -0.55 8.43 7.48 2dn0A19 GLY 46 HA2 -0.03 0.15 0.33 -0.51 4.01 3.95 2dn0A19 GLY 46 HA3 -0.02 0.07 0.61 -0.51 4.01 4.15 2dn0A19 LEU 47 H -0.03 -0.04 -0.58 -0.55 8.37 7.18 2dn0A19 LEU 47 HA 0.01 0.04 0.42 -0.75 4.35 4.06 2dn0A19 LEU 47 HB2 0.01 -0.04 -0.14 -0.04 1.64 1.43 2dn0A19 LEU 47 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 2dn0A19 LEU 47 HG -0.02 0.05 -0.17 -0.04 1.64 1.46 2dn0A19 LEU 47 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2dn0A19 LEU 47 HD23 0.02 0.00 -0.07 -0.04 0.89 0.81 2dn0A19 SER 48 H 0.02 0.10 0.17 -0.55 8.46 8.20 2dn0A19 SER 48 HA 0.01 0.19 0.39 -0.75 4.49 4.33 2dn0A19 SER 48 HB2 0.03 -0.10 0.12 -0.04 3.95 3.96 2dn0A19 SER 48 HB3 0.02 -0.02 0.12 -0.04 3.93 4.00 2dn0A19 THR 49 H 0.02 0.23 0.16 -0.55 8.28 8.14 2dn0A19 THR 49 HA 0.02 0.09 0.34 -0.75 4.39 4.09 2dn0A19 THR 49 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 2dn0A19 THR 49 HG23 0.01 0.01 -0.11 -0.04 1.22 1.10 2dn0A19 ARG 50 H 0.03 0.11 -0.20 -0.55 8.46 7.84 2dn0A19 ARG 50 HA 0.04 0.11 0.37 -0.75 4.34 4.11 2dn0A19 ARG 50 HB2 0.03 0.04 0.08 -0.04 1.90 2.00 2dn0A19 ARG 50 HB3 0.04 -0.04 0.01 -0.04 1.80 1.77 2dn0A19 ARG 50 HG2 0.05 -0.00 -0.16 -0.04 1.67 1.52 2dn0A19 ARG 50 HG3 0.05 0.03 0.04 -0.04 1.67 1.75 2dn0A19 ARG 50 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2dn0A19 ARG 50 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 2dn0A19 GLU 51 H 0.05 0.11 -0.38 -0.55 8.60 7.83 2dn0A19 GLU 51 HA 0.10 0.06 0.43 -0.75 4.29 4.12 2dn0A19 GLU 51 HB2 0.05 0.08 0.05 -0.04 2.09 2.23 2dn0A19 GLU 51 HB3 0.07 -0.00 -0.04 -0.04 1.99 1.98 2dn0A19 GLU 51 HG2 0.06 0.04 0.02 -0.04 2.34 2.42 2dn0A19 GLU 51 HG3 0.05 -0.04 0.02 -0.04 2.34 2.32 2dn0A19 VAL 52 H 0.08 0.60 -0.27 -0.55 8.24 8.10 2dn0A19 VAL 52 HA 0.15 0.02 0.41 -0.75 4.13 3.95 2dn0A19 VAL 52 HB 0.06 0.11 0.10 -0.04 2.12 2.35 2dn0A19 VAL 52 HG13 0.13 -0.03 -0.07 -0.04 0.97 0.96 2dn0A19 VAL 52 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 2dn0A19 ARG 53 H 0.10 0.62 -0.03 -0.55 8.46 8.60 2dn0A19 ARG 53 HA 0.07 0.06 0.42 -0.75 4.34 4.12 2dn0A19 ARG 53 HB2 0.06 0.04 0.10 -0.04 1.90 2.06 2dn0A19 ARG 53 HB3 0.04 0.02 0.01 -0.04 1.80 1.82 2dn0A19 ARG 53 HG2 -0.06 0.03 0.02 -0.04 1.67 1.62 2dn0A19 ARG 53 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2dn0A19 ARG 53 HD2 0.02 -0.05 -0.15 -0.04 3.22 2.99 2dn0A19 ARG 53 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2dn0A19 LYS 54 H 0.17 0.31 -0.44 -0.55 8.42 7.90 2dn0A19 LYS 54 HA 0.15 0.06 0.40 -0.75 4.32 4.18 2dn0A19 LYS 54 HB2 0.12 0.19 0.16 -0.04 1.87 2.30 2dn0A19 LYS 54 HB3 0.17 0.03 0.13 -0.04 1.79 2.09 2dn0A19 LYS 54 HG2 0.12 0.02 0.04 -0.04 1.46 1.59 2dn0A19 LYS 54 HG3 0.10 -0.02 0.00 -0.04 1.46 1.49 2dn0A19 LYS 54 HD2 0.12 -0.04 -0.06 -0.04 1.69 1.67 2dn0A19 LYS 54 HD3 0.14 0.02 -0.49 -0.04 1.68 1.30 2dn0A19 LYS 54 HE2 0.10 -0.05 -0.03 -0.04 2.99 2.97 2dn0A19 LYS 54 HE3 0.11 0.08 -0.01 -0.04 2.99 3.12 2dn0A19 TRP 55 H 0.38 0.42 -0.14 -0.55 7.97 8.08 2dn0A19 TRP 55 HA 0.08 -0.04 0.34 -0.75 4.62 4.25 2dn0A19 TRP 55 HB2 0.07 0.03 0.13 -0.04 3.23 3.42 2dn0A19 TRP 55 HB3 0.14 0.13 0.12 -0.04 3.23 3.58 2dn0A19 TRP 55 HD1 -0.01 -0.03 -0.01 -0.04 7.22 7.13 2dn0A19 TRP 55 HE1 -0.09 -0.01 -0.05 -0.04 10.20 10.01 2dn0A19 TRP 55 HE3 -0.34 0.06 -0.23 -0.04 7.59 7.04 2dn0A19 TRP 55 HZ2 -0.17 -0.00 -0.09 -0.04 7.44 7.14 2dn0A19 TRP 55 HZ3 -0.53 0.13 -0.13 -0.04 7.13 6.56 2dn0A19 TRP 55 HH2 -0.27 0.07 -0.16 -0.04 7.19 6.80 2dn0A19 PHE 56 H 0.88 0.32 -0.25 -0.55 8.34 8.74 2dn0A19 PHE 56 HA 0.46 -0.01 0.29 -0.75 4.62 4.61 2dn0A19 PHE 56 HB2 0.23 0.19 0.09 -0.04 3.15 3.63 2dn0A19 PHE 56 HB3 0.22 0.03 -0.02 -0.04 3.06 3.24 2dn0A19 PHE 56 HD2 0.29 0.14 0.07 -0.04 7.28 7.74 2dn0A19 PHE 56 HE2 0.08 0.06 -0.07 -0.04 7.38 7.41 2dn0A19 PHE 56 HZ 0.10 -0.06 -0.13 -0.04 7.32 7.19 2dn0A19 SER 57 H 0.23 0.39 -0.50 -0.55 8.46 8.03 2dn0A19 SER 57 HA 0.00 0.00 0.39 -0.75 4.49 4.13 2dn0A19 SER 57 HB2 0.14 0.11 0.17 -0.04 3.95 4.32 2dn0A19 SER 57 HB3 0.14 -0.08 0.03 -0.04 3.93 3.98 2dn0A19 ASP 58 H -0.09 0.41 -0.00 -0.55 8.40 8.18 2dn0A19 ASP 58 HA 0.01 -0.02 0.36 -0.75 4.63 4.22 2dn0A19 ASP 58 HB2 -0.21 -0.04 0.15 -0.04 2.71 2.57 2dn0A19 ASP 58 HB3 -0.71 -0.03 0.14 -0.04 2.70 2.06 2dn0A19 ARG 59 H -0.89 0.31 -0.10 -0.55 8.46 7.22 2dn0A19 ARG 59 HA -0.52 -0.04 0.29 -0.75 4.34 3.32 2dn0A19 ARG 59 HB2 -1.44 -0.07 0.04 -0.04 1.90 0.39 2dn0A19 ARG 59 HB3 -0.56 0.14 0.08 -0.04 1.80 1.43 2dn0A19 ARG 59 HG2 -1.07 0.04 -0.03 -0.04 1.67 0.56 2dn0A19 ARG 59 HG3 -0.78 0.04 -0.15 -0.04 1.67 0.74 2dn0A19 ARG 59 HD2 -0.37 -0.03 0.01 -0.04 3.22 2.79 2dn0A19 ARG 59 HD3 -0.48 -0.06 -0.02 -0.04 3.22 2.61 2dn0A19 ARG 60 H -0.15 0.42 -0.24 -0.55 8.46 7.93 2dn0A19 ARG 60 HA -0.03 0.04 0.32 -0.75 4.34 3.91 2dn0A19 ARG 60 HB2 -0.13 0.14 0.17 -0.04 1.90 2.04 2dn0A19 ARG 60 HB3 -0.10 -0.04 -0.04 -0.04 1.80 1.58 2dn0A19 ARG 60 HG2 0.40 -0.00 0.06 -0.04 1.67 2.09 2dn0A19 ARG 60 HG3 0.13 -0.04 0.02 -0.04 1.67 1.74 2dn0A19 ARG 60 HD2 0.07 -0.03 -0.00 -0.04 3.22 3.22 2dn0A19 ARG 60 HD3 0.28 0.02 0.01 -0.04 3.22 3.49 2dn0A19 TYR 61 H -0.13 0.58 -0.00 -0.55 8.29 8.19 2dn0A19 TYR 61 HA -0.06 -0.05 0.32 -0.75 4.56 4.02 2dn0A19 TYR 61 HB2 -0.14 0.13 0.22 -0.04 3.06 3.22 2dn0A19 TYR 61 HB3 -0.13 -0.08 -0.03 -0.04 2.98 2.69 2dn0A19 TYR 61 HD2 -0.06 -0.02 -0.12 -0.04 7.15 6.91 2dn0A19 TYR 61 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.71 2dn0A19 HIS 62 H 0.03 0.66 -0.22 -0.55 8.41 8.34 2dn0A19 HIS 62 HA -0.10 -0.03 0.44 -0.75 4.63 4.18 2dn0A19 HIS 62 HB2 -0.20 -0.03 0.01 -0.04 3.26 3.00 2dn0A19 HIS 62 HB3 -0.18 0.08 0.05 -0.04 3.20 3.11 2dn0A19 HIS 62 HD2 -0.17 -0.01 0.00 -0.04 6.97 6.75 2dn0A19 HIS 62 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.60 2dn0A19 CYS 63 H -0.05 0.70 -0.06 -0.55 8.50 8.54 2dn0A19 CYS 63 HA -0.08 0.02 0.55 -0.75 4.58 4.32 2dn0A19 CYS 63 HB2 -0.10 -0.03 0.07 -0.04 2.97 2.87 2dn0A19 CYS 63 HB3 -0.06 0.02 0.16 -0.04 2.97 3.05 2dn0A19 ARG 64 H -0.07 0.36 -0.72 -0.55 8.46 7.48 2dn0A19 ARG 64 HA -0.02 0.10 0.58 -0.75 4.34 4.25 2dn0A19 ARG 64 HB2 -0.02 0.10 0.16 -0.04 1.90 2.11 2dn0A19 ARG 64 HB3 -0.00 -0.12 -0.02 -0.04 1.80 1.62 2dn0A19 ARG 64 HG2 0.01 0.18 -0.05 -0.04 1.67 1.77 2dn0A19 ARG 64 HG3 0.10 -0.05 0.10 -0.04 1.67 1.77 2dn0A19 ARG 64 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2dn0A19 ARG 64 HD3 -0.00 -0.07 -0.04 -0.04 3.22 3.06 2dn0A19 ASN 65 H -0.06 0.20 -0.00 -0.55 8.53 8.12 2dn0A19 ASN 65 HA -0.02 0.18 0.88 -0.75 4.76 5.05 2dn0A19 ASN 65 HB2 -0.02 -0.00 -0.06 -0.04 2.88 2.75 2dn0A19 ASN 65 HB3 -0.04 -0.01 0.20 -0.04 2.79 2.90 2dn0A19 ASN 65 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 2dn0A19 ASN 65 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.68 2dn0A19 LEU 66 H -0.02 0.33 -0.09 -0.55 8.37 8.03 2dn0A19 LEU 66 HA -0.03 0.03 0.71 -0.75 4.35 4.31 2dn0A19 LEU 66 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.48 2dn0A19 LEU 66 HB3 -0.02 0.08 -0.04 -0.04 1.64 1.61 2dn0A19 LEU 66 HG -0.08 0.17 -0.24 -0.04 1.64 1.45 2dn0A19 LEU 66 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 2dn0A19 LEU 66 HD23 -0.05 -0.02 0.09 -0.04 0.89 0.87 2dn0A19 LYS 67 H -0.01 0.07 0.10 -0.55 8.42 8.02 2dn0A19 LYS 67 HA -0.00 0.01 0.34 -0.75 4.32 3.92 2dn0A19 LYS 67 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.86 2dn0A19 LYS 67 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.87 2dn0A19 LYS 67 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 2dn0A19 LYS 67 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 2dn0A19 LYS 67 HD2 0.00 0.07 -0.65 -0.04 1.69 1.07 2dn0A19 LYS 67 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.51 2dn0A19 LYS 67 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2dn0A19 LYS 67 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 2dn0A19 GLY 68 H 0.00 0.08 0.09 -0.55 8.43 8.05 2dn0A19 GLY 68 HA2 0.01 -0.06 0.40 -0.51 4.01 3.85 2dn0A19 GLY 68 HA3 0.01 0.19 0.46 -0.51 4.01 4.16 2dn0A19 SER 69 H 0.01 0.14 0.14 -0.55 8.46 8.21 2dn0A19 SER 69 HA 0.01 0.19 0.96 -0.75 4.49 4.90 2dn0A19 SER 69 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 2dn0A19 SER 69 HB3 0.01 0.09 0.03 -0.04 3.93 4.02 2dn0A19 ARG 70 H 0.01 0.11 0.16 -0.55 8.46 8.19 2dn0A19 ARG 70 HA 0.02 0.09 0.57 -0.75 4.34 4.27 2dn0A19 ARG 70 HB2 0.01 -0.05 0.17 -0.04 1.90 2.00 2dn0A19 ARG 70 HB3 0.01 0.06 0.00 -0.04 1.80 1.84 2dn0A19 ARG 70 HG2 0.02 0.01 0.04 -0.04 1.67 1.69 2dn0A19 ARG 70 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 2dn0A19 ARG 70 HD2 0.02 0.06 0.00 -0.04 3.22 3.26 2dn0A19 ARG 70 HD3 0.02 -0.09 0.06 -0.04 3.22 3.17 2dn0A19 SER 71 H 0.02 0.20 0.25 -0.55 8.46 8.38 2dn0A19 SER 71 HA 0.01 0.18 0.85 -0.75 4.49 4.77 2dn0A19 SER 71 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2dn0A19 SER 71 HB3 0.01 -0.09 0.06 -0.04 3.93 3.88 2dn0A19 GLY 72 H 0.01 0.12 0.02 -0.55 8.43 8.03 2dn0A19 GLY 72 HA2 0.01 0.23 0.85 -0.51 4.01 4.59 2dn0A19 GLY 72 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2dn0A19 PRO 73 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2dn0A19 PRO 73 HB2 0.01 0.03 -0.07 -0.04 2.28 2.21 2dn0A19 PRO 73 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2dn0A19 PRO 73 HG2 0.01 0.05 0.02 -0.04 2.03 2.06 2dn0A19 PRO 73 HG3 0.01 0.04 0.00 -0.04 2.03 2.05 2dn0A19 PRO 73 HD2 0.01 0.20 0.06 -0.04 3.68 3.91 2dn0A19 PRO 73 HD3 0.01 0.04 -0.14 -0.04 3.65 3.52 2dn0A19 SER 74 H 0.01 0.18 0.18 -0.55 8.46 8.28 2dn0A19 SER 74 HA 0.00 0.15 0.77 -0.75 4.49 4.66 2dn0A19 SER 74 HB2 0.00 0.12 -0.11 -0.04 3.95 3.92 2dn0A19 SER 74 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 2dn0A19 SER 75 H 0.00 0.27 0.15 -0.55 8.46 8.34 2dn0A19 SER 75 HA 0.00 0.14 0.88 -0.75 4.49 4.76 2dn0A19 SER 75 HB2 0.00 0.01 -0.16 -0.04 3.95 3.76 2dn0A19 SER 75 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 2dn0A19 GLY 76 H 0.00 0.13 0.05 -0.55 8.43 8.06 2dn0A19 GLY 76 HA2 0.00 0.05 0.16 -0.51 4.01 3.72 2dn0A19 GLY 76 HA3 0.00 0.27 0.76 -0.51 4.01 4.53