============================================================================= 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 -0.171 15.091 -1.583 -99.200 -91.000 HIS 17 0.900 -2.888 5.649 17.304 -99.200 -91.000 PHE 27 1.000 -5.824 -3.473 1.005 -99.200 -91.000 PHE 32 1.000 -13.317 -3.393 -5.639 -99.200 -91.000 HIS 40 0.900 -18.395 2.816 9.335 -99.200 -91.000 TRP 55 1.040 -4.824 5.298 3.718 -99.200 -91.000 TRP6 55 1.020 -5.382 3.040 4.114 -99.200 -91.000 PHE 56 1.000 -9.664 1.070 1.417 -99.200 -91.000 TYR 61 0.840 3.205 2.821 -4.552 -99.200 -91.000 HIS 62 0.900 5.677 1.635 2.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn0A16 GLY 1 HA2 -0.06 -0.10 0.22 -0.51 4.01 3.56 2dn0A16 GLY 1 HA3 -0.05 -0.02 0.12 -0.51 4.01 3.55 2dn0A16 SER 2 H -0.07 0.09 0.10 -0.55 8.46 8.04 2dn0A16 SER 2 HA -0.03 0.17 0.89 -0.75 4.49 4.76 2dn0A16 SER 2 HB2 -0.03 0.01 0.02 -0.04 3.95 3.90 2dn0A16 SER 2 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.85 2dn0A16 SER 3 H -0.03 0.15 0.16 -0.55 8.46 8.20 2dn0A16 SER 3 HA -0.05 0.22 0.84 -0.75 4.49 4.75 2dn0A16 SER 3 HB2 -0.02 -0.12 0.10 -0.04 3.95 3.87 2dn0A16 SER 3 HB3 -0.03 0.08 -0.08 -0.04 3.93 3.86 2dn0A16 GLY 4 H -0.01 0.09 0.05 -0.55 8.43 8.02 2dn0A16 GLY 4 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dn0A16 GLY 4 HA3 -0.00 0.27 0.95 -0.51 4.01 4.71 2dn0A16 SER 5 H 0.01 0.16 0.07 -0.55 8.46 8.15 2dn0A16 SER 5 HA 0.02 0.17 0.92 -0.75 4.49 4.85 2dn0A16 SER 5 HB2 0.03 0.12 -0.03 -0.04 3.95 4.03 2dn0A16 SER 5 HB3 0.02 -0.00 0.21 -0.04 3.93 4.12 2dn0A16 SER 6 H 0.01 0.31 -0.05 -0.55 8.46 8.18 2dn0A16 SER 6 HA 0.01 0.10 0.69 -0.75 4.49 4.53 2dn0A16 SER 6 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2dn0A16 SER 6 HB3 0.01 0.05 0.17 -0.04 3.93 4.11 2dn0A16 GLY 7 H 0.01 0.23 0.20 -0.55 8.43 8.33 2dn0A16 GLY 7 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 2dn0A16 GLY 7 HA3 0.01 0.16 0.52 -0.51 4.01 4.19 2dn0A16 ALA 8 H 0.02 0.13 -0.04 -0.55 8.40 7.96 2dn0A16 ALA 8 HA 0.03 0.04 0.21 -0.75 4.34 3.87 2dn0A16 ALA 8 HB3 0.02 -0.02 0.04 -0.04 1.41 1.40 2dn0A16 SER 9 H 0.03 -0.09 -0.85 -0.55 8.46 7.00 2dn0A16 SER 9 HA 0.02 0.16 0.48 -0.75 4.49 4.40 2dn0A16 SER 9 HB2 0.02 0.26 0.02 -0.04 3.95 4.20 2dn0A16 SER 9 HB3 0.03 -0.19 0.05 -0.04 3.93 3.78 2dn0A16 ILE 10 H 0.05 -0.02 -0.05 -0.55 8.25 7.69 2dn0A16 ILE 10 HA 0.10 0.17 0.79 -0.75 4.18 4.49 2dn0A16 ILE 10 HB 0.06 -0.01 -0.05 -0.04 1.89 1.85 2dn0A16 ILE 10 HG12 0.06 0.03 -0.06 -0.04 1.49 1.48 2dn0A16 ILE 10 HG13 0.04 -0.13 -0.14 -0.04 1.21 0.94 2dn0A16 ILE 10 HG23 0.16 -0.03 -0.06 -0.04 0.93 0.96 2dn0A16 ILE 10 HD13 0.02 0.03 -0.03 -0.04 0.88 0.87 2dn0A16 TYR 11 H 0.24 0.15 0.09 -0.55 8.29 8.22 2dn0A16 TYR 11 HA 0.03 0.04 0.28 -0.75 4.56 4.16 2dn0A16 TYR 11 HB2 0.01 -0.03 -0.34 -0.04 3.06 2.66 2dn0A16 TYR 11 HB3 0.02 0.04 0.15 -0.04 2.98 3.15 2dn0A16 TYR 11 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 2dn0A16 TYR 11 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 2dn0A16 LYS 12 H 0.05 0.04 -0.55 -0.55 8.42 7.41 2dn0A16 LYS 12 HA 0.05 -0.11 0.20 -0.75 4.32 3.71 2dn0A16 LYS 12 HB2 0.03 -0.06 0.04 -0.04 1.87 1.83 2dn0A16 LYS 12 HB3 0.03 0.34 -0.01 -0.04 1.79 2.11 2dn0A16 LYS 12 HG2 0.01 -0.15 -0.05 -0.04 1.46 1.23 2dn0A16 LYS 12 HG3 0.02 0.12 -0.21 -0.04 1.46 1.34 2dn0A16 LYS 12 HD2 0.01 0.11 0.02 -0.04 1.69 1.78 2dn0A16 LYS 12 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.54 2dn0A16 LYS 12 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 2dn0A16 LYS 12 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2dn0A16 ASN 13 H 0.04 -0.04 0.20 -0.55 8.53 8.18 2dn0A16 ASN 13 HA 0.04 0.23 0.75 -0.75 4.76 5.03 2dn0A16 ASN 13 HB2 0.03 -0.10 0.18 -0.04 2.88 2.95 2dn0A16 ASN 13 HB3 0.03 -0.01 -0.01 -0.04 2.79 2.76 2dn0A16 ASN 13 HD21 0.03 -0.07 0.04 -0.04 7.03 6.99 2dn0A16 ASN 13 HD22 0.04 0.01 0.01 -0.04 7.74 7.77 2dn0A16 LYS 14 H 0.03 -0.06 0.12 -0.55 8.42 7.95 2dn0A16 LYS 14 HA 0.03 0.12 0.55 -0.75 4.32 4.26 2dn0A16 LYS 14 HB2 0.02 0.00 0.03 -0.04 1.87 1.89 2dn0A16 LYS 14 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 2dn0A16 LYS 14 HG2 0.02 -0.09 0.09 -0.04 1.46 1.44 2dn0A16 LYS 14 HG3 0.01 0.03 -0.21 -0.04 1.46 1.26 2dn0A16 LYS 14 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 2dn0A16 LYS 14 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2dn0A16 LYS 14 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2dn0A16 LYS 14 HE3 0.01 0.00 -0.07 -0.04 2.99 2.88 2dn0A16 LYS 15 H 0.03 0.21 0.15 -0.55 8.42 8.25 2dn0A16 LYS 15 HA -0.00 0.11 0.62 -0.75 4.32 4.30 2dn0A16 LYS 15 HB2 0.05 0.02 -0.10 -0.04 1.87 1.80 2dn0A16 LYS 15 HB3 -0.01 -0.03 -0.12 -0.04 1.79 1.59 2dn0A16 LYS 15 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 2dn0A16 LYS 15 HG3 0.05 0.13 -0.51 -0.04 1.46 1.09 2dn0A16 LYS 15 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.61 2dn0A16 LYS 15 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.49 2dn0A16 LYS 15 HE2 0.06 -0.06 -0.07 -0.04 2.99 2.88 2dn0A16 LYS 15 HE3 0.01 0.00 -0.08 -0.04 2.99 2.89 2dn0A16 SER 16 H -0.04 0.21 0.09 -0.55 8.46 8.17 2dn0A16 SER 16 HA -0.07 0.05 0.48 -0.75 4.49 4.19 2dn0A16 SER 16 HB2 -0.09 0.09 0.16 -0.04 3.95 4.08 2dn0A16 SER 16 HB3 -0.14 -0.03 0.18 -0.04 3.93 3.89 2dn0A16 HIS 17 H 0.08 0.23 0.31 -0.55 8.41 8.48 2dn0A16 HIS 17 HA -0.02 0.07 0.38 -0.75 4.63 4.31 2dn0A16 HIS 17 HB2 -0.01 0.03 0.02 -0.04 3.26 3.26 2dn0A16 HIS 17 HB3 -0.01 0.09 0.18 -0.04 3.20 3.42 2dn0A16 HIS 17 HD2 -0.01 0.06 -0.05 -0.04 6.97 6.92 2dn0A16 HIS 17 HE1 -0.01 0.05 0.05 -0.04 7.75 7.79 2dn0A16 GLU 18 H -0.79 0.06 -0.29 -0.55 8.60 7.04 2dn0A16 GLU 18 HA -0.06 0.04 0.31 -0.75 4.29 3.82 2dn0A16 GLU 18 HB2 -0.25 -0.07 0.03 -0.04 2.09 1.76 2dn0A16 GLU 18 HB3 -0.12 0.11 -0.04 -0.04 1.99 1.89 2dn0A16 GLU 18 HG2 -0.11 0.05 0.03 -0.04 2.34 2.27 2dn0A16 GLU 18 HG3 -0.07 0.02 0.06 -0.04 2.34 2.31 2dn0A16 GLN 19 H -0.15 0.42 -0.35 -0.55 8.47 7.84 2dn0A16 GLN 19 HA -0.14 0.14 0.56 -0.75 4.36 4.17 2dn0A16 GLN 19 HB2 -0.14 0.09 0.15 -0.04 2.15 2.21 2dn0A16 GLN 19 HB3 -0.20 -0.04 -0.03 -0.04 2.02 1.70 2dn0A16 GLN 19 HG2 -0.14 0.03 0.17 -0.04 2.40 2.42 2dn0A16 GLN 19 HG3 -0.12 -0.01 0.06 -0.04 2.39 2.27 2dn0A16 GLN 19 HE21 -0.11 -0.03 0.17 -0.04 6.97 6.96 2dn0A16 GLN 19 HE22 -0.08 -0.03 0.09 -0.04 7.69 7.63 2dn0A16 LEU 20 H -0.10 0.24 -0.03 -0.55 8.37 7.93 2dn0A16 LEU 20 HA -0.28 0.00 0.32 -0.75 4.35 3.64 2dn0A16 LEU 20 HB2 0.01 -0.01 0.08 -0.04 1.64 1.67 2dn0A16 LEU 20 HB3 0.03 -0.04 0.15 -0.04 1.64 1.74 2dn0A16 LEU 20 HG 0.11 0.01 -0.01 -0.04 1.64 1.70 2dn0A16 LEU 20 HD13 0.17 -0.00 -0.13 -0.04 0.93 0.92 2dn0A16 LEU 20 HD23 0.24 0.00 -0.03 -0.04 0.89 1.06 2dn0A16 SER 21 H -0.01 0.46 -0.09 -0.55 8.46 8.27 2dn0A16 SER 21 HA 0.00 -0.00 0.32 -0.75 4.49 4.05 2dn0A16 SER 21 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2dn0A16 SER 21 HB3 0.03 -0.03 0.04 -0.04 3.93 3.92 2dn0A16 ALA 22 H -0.07 0.31 -0.33 -0.55 8.40 7.76 2dn0A16 ALA 22 HA -0.02 -0.03 0.35 -0.75 4.34 3.88 2dn0A16 ALA 22 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 2dn0A16 LEU 23 H -0.25 0.59 -0.05 -0.55 8.37 8.11 2dn0A16 LEU 23 HA -0.10 -0.05 0.37 -0.75 4.35 3.81 2dn0A16 LEU 23 HB2 -0.98 0.16 0.18 -0.04 1.64 0.96 2dn0A16 LEU 23 HB3 -1.19 -0.04 -0.01 -0.04 1.64 0.36 2dn0A16 LEU 23 HG -0.50 0.11 -0.01 -0.04 1.64 1.20 2dn0A16 LEU 23 HD13 -1.72 -0.02 -0.08 -0.04 0.93 -0.93 2dn0A16 LEU 23 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 2dn0A16 LYS 24 H -0.14 0.61 -0.06 -0.55 8.42 8.27 2dn0A16 LYS 24 HA 0.10 -0.02 0.39 -0.75 4.32 4.04 2dn0A16 LYS 24 HB2 0.03 0.14 0.16 -0.04 1.87 2.16 2dn0A16 LYS 24 HB3 0.07 -0.03 -0.03 -0.04 1.79 1.75 2dn0A16 LYS 24 HG2 0.14 -0.01 0.02 -0.04 1.46 1.56 2dn0A16 LYS 24 HG3 0.16 0.03 -0.05 -0.04 1.46 1.56 2dn0A16 LYS 24 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 2dn0A16 LYS 24 HD3 0.03 0.02 -0.04 -0.04 1.68 1.65 2dn0A16 LYS 24 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.90 2dn0A16 LYS 24 HE3 0.04 -0.00 -0.10 -0.04 2.99 2.89 2dn0A16 GLY 25 H 0.03 0.74 -0.09 -0.55 8.43 8.56 2dn0A16 GLY 25 HA2 0.07 -0.05 0.31 -0.51 4.01 3.82 2dn0A16 GLY 25 HA3 0.06 0.06 0.30 -0.51 4.01 3.91 2dn0A16 SER 26 H 0.13 0.43 -0.54 -0.55 8.46 7.93 2dn0A16 SER 26 HA 0.14 -0.02 0.56 -0.75 4.49 4.42 2dn0A16 SER 26 HB2 0.21 -0.09 0.07 -0.04 3.95 4.10 2dn0A16 SER 26 HB3 0.46 0.23 0.18 -0.04 3.93 4.75 2dn0A16 PHE 27 H 0.26 0.30 0.15 -0.55 8.34 8.49 2dn0A16 PHE 27 HA 0.28 0.29 0.43 -0.75 4.62 4.87 2dn0A16 PHE 27 HB2 -0.38 -0.08 0.12 -0.04 3.15 2.77 2dn0A16 PHE 27 HB3 -0.02 -0.11 0.19 -0.04 3.06 3.09 2dn0A16 PHE 27 HD2 0.04 -0.04 -0.24 -0.04 7.28 7.00 2dn0A16 PHE 27 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.37 2dn0A16 PHE 27 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 2dn0A16 CYS 28 H 0.30 0.51 -0.00 -0.55 8.50 8.76 2dn0A16 CYS 28 HA 0.28 -0.01 0.24 -0.75 4.58 4.34 2dn0A16 CYS 28 HB2 0.11 -0.05 -0.04 -0.04 2.97 2.94 2dn0A16 CYS 28 HB3 0.14 -0.09 -0.04 -0.04 2.97 2.95 2dn0A16 ARG 29 H 0.11 0.17 -0.81 -0.55 8.46 7.38 2dn0A16 ARG 29 HA 0.04 -0.01 0.57 -0.75 4.34 4.18 2dn0A16 ARG 29 HB2 0.06 0.13 0.24 -0.04 1.90 2.28 2dn0A16 ARG 29 HB3 0.02 -0.13 0.03 -0.04 1.80 1.68 2dn0A16 ARG 29 HG2 0.04 -0.08 -0.00 -0.04 1.67 1.59 2dn0A16 ARG 29 HG3 0.06 0.29 0.10 -0.04 1.67 2.08 2dn0A16 ARG 29 HD2 0.03 -0.06 0.02 -0.04 3.22 3.16 2dn0A16 ARG 29 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 2dn0A16 ASN 30 H 0.03 0.62 0.20 -0.55 8.53 8.83 2dn0A16 ASN 30 HA -0.06 0.12 0.92 -0.75 4.76 4.98 2dn0A16 ASN 30 HB2 -0.16 -0.09 0.08 -0.04 2.88 2.67 2dn0A16 ASN 30 HB3 -0.07 -0.07 -0.01 -0.04 2.79 2.61 2dn0A16 ASN 30 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.84 2dn0A16 ASN 30 HD22 -0.02 -0.17 -0.11 -0.04 7.74 7.39 2dn0A16 GLN 31 H -0.08 0.05 0.15 -0.55 8.47 8.05 2dn0A16 GLN 31 HA -0.39 0.15 0.41 -0.75 4.36 3.78 2dn0A16 GLN 31 HB2 0.19 -0.09 0.18 -0.04 2.15 2.39 2dn0A16 GLN 31 HB3 0.16 0.00 -0.00 -0.04 2.02 2.14 2dn0A16 GLN 31 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 2dn0A16 GLN 31 HG3 -0.04 0.04 0.06 -0.04 2.39 2.41 2dn0A16 GLN 31 HE21 0.02 0.05 0.02 -0.04 6.97 7.02 2dn0A16 GLN 31 HE22 0.04 -0.04 0.02 -0.04 7.69 7.66 2dn0A16 PHE 32 H -0.12 0.08 -0.02 -0.55 8.34 7.72 2dn0A16 PHE 32 HA 0.03 0.22 0.75 -0.75 4.62 4.85 2dn0A16 PHE 32 HB2 -0.07 0.04 0.06 -0.04 3.15 3.14 2dn0A16 PHE 32 HB3 0.00 0.03 -0.14 -0.04 3.06 2.91 2dn0A16 PHE 32 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.18 2dn0A16 PHE 32 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 2dn0A16 PHE 32 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 2dn0A16 PRO 33 HA -0.13 0.05 0.38 -0.51 4.44 4.24 2dn0A16 PRO 33 HB2 -0.11 -0.11 -0.02 -0.04 2.28 1.99 2dn0A16 PRO 33 HB3 -0.10 0.05 0.02 -0.04 2.02 1.94 2dn0A16 PRO 33 HG2 -0.27 0.04 -0.01 -0.04 2.03 1.75 2dn0A16 PRO 33 HG3 -0.80 0.07 -0.01 -0.04 2.03 1.25 2dn0A16 PRO 33 HD2 -0.25 0.13 0.21 -0.04 3.68 3.72 2dn0A16 PRO 33 HD3 -0.66 0.22 0.09 -0.04 3.65 3.26 2dn0A16 GLY 34 H -0.08 -0.07 0.07 -0.55 8.43 7.81 2dn0A16 GLY 34 HA2 -0.03 0.36 0.88 -0.51 4.01 4.71 2dn0A16 GLY 34 HA3 -0.06 -0.06 0.42 -0.51 4.01 3.79 2dn0A16 GLN 35 H -0.02 0.12 0.18 -0.55 8.47 8.20 2dn0A16 GLN 35 HA -0.00 0.24 0.75 -0.75 4.36 4.59 2dn0A16 GLN 35 HB2 -0.01 -0.04 0.20 -0.04 2.15 2.26 2dn0A16 GLN 35 HB3 -0.00 0.06 0.00 -0.04 2.02 2.04 2dn0A16 GLN 35 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 2dn0A16 GLN 35 HG3 0.01 0.01 -0.01 -0.04 2.39 2.35 2dn0A16 GLN 35 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 2dn0A16 GLN 35 HE22 0.00 0.03 0.01 -0.04 7.69 7.70 2dn0A16 SER 36 H -0.01 0.08 0.14 -0.55 8.46 8.13 2dn0A16 SER 36 HA 0.01 0.15 0.43 -0.75 4.49 4.33 2dn0A16 SER 36 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2dn0A16 SER 36 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.94 2dn0A16 GLU 37 H -0.01 0.00 -0.11 -0.55 8.60 7.94 2dn0A16 GLU 37 HA 0.05 0.13 0.31 -0.75 4.29 4.03 2dn0A16 GLU 37 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.11 2dn0A16 GLU 37 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2dn0A16 GLU 37 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 2dn0A16 GLU 37 HG3 0.07 0.06 -0.07 -0.04 2.34 2.36 2dn0A16 VAL 38 H -0.01 0.11 -0.45 -0.55 8.24 7.33 2dn0A16 VAL 38 HA -0.01 0.03 0.32 -0.75 4.13 3.72 2dn0A16 VAL 38 HB -0.01 0.09 0.09 -0.04 2.12 2.25 2dn0A16 VAL 38 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2dn0A16 VAL 38 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 2dn0A16 GLU 39 H 0.01 0.41 -0.11 -0.55 8.60 8.36 2dn0A16 GLU 39 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 2dn0A16 GLU 39 HB2 0.03 0.14 0.17 -0.04 2.09 2.39 2dn0A16 GLU 39 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 2dn0A16 GLU 39 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 2dn0A16 GLU 39 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 2dn0A16 HIS 40 H 0.11 0.38 -0.73 -0.55 8.41 7.63 2dn0A16 HIS 40 HA -0.01 0.04 0.54 -0.75 4.63 4.44 2dn0A16 HIS 40 HB2 -0.01 -0.05 0.06 -0.04 3.26 3.23 2dn0A16 HIS 40 HB3 -0.00 0.23 0.22 -0.04 3.20 3.61 2dn0A16 HIS 40 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 2dn0A16 HIS 40 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2dn0A16 LEU 41 H 0.01 0.52 0.21 -0.55 8.37 8.57 2dn0A16 LEU 41 HA -0.26 0.01 0.38 -0.75 4.35 3.73 2dn0A16 LEU 41 HB2 -0.01 0.01 0.15 -0.04 1.64 1.74 2dn0A16 LEU 41 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.49 2dn0A16 LEU 41 HG 0.07 0.10 0.04 -0.04 1.64 1.80 2dn0A16 LEU 41 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.98 2dn0A16 LEU 41 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80 2dn0A16 THR 42 H -0.04 0.73 -0.16 -0.55 8.28 8.26 2dn0A16 THR 42 HA -0.04 0.08 0.20 -0.75 4.39 3.87 2dn0A16 THR 42 HB -0.02 -0.00 -0.07 -0.04 4.32 4.19 2dn0A16 THR 42 HG23 -0.01 -0.05 -0.10 -0.04 1.22 1.02 2dn0A16 LYS 43 H -0.08 0.41 -0.65 -0.55 8.42 7.54 2dn0A16 LYS 43 HA -0.05 0.10 0.75 -0.75 4.32 4.37 2dn0A16 LYS 43 HB2 -0.04 0.17 0.18 -0.04 1.87 2.15 2dn0A16 LYS 43 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 2dn0A16 LYS 43 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2dn0A16 LYS 43 HG3 -0.01 0.14 0.04 -0.04 1.46 1.59 2dn0A16 LYS 43 HD2 0.01 -0.04 0.02 -0.04 1.69 1.65 2dn0A16 LYS 43 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 2dn0A16 LYS 43 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2dn0A16 LYS 43 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2dn0A16 VAL 44 H -0.23 0.46 0.16 -0.55 8.24 8.09 2dn0A16 VAL 44 HA -0.14 0.04 0.46 -0.75 4.13 3.73 2dn0A16 VAL 44 HB -0.26 -0.02 0.05 -0.04 2.12 1.85 2dn0A16 VAL 44 HG13 -0.13 -0.02 0.07 -0.04 0.97 0.85 2dn0A16 VAL 44 HG23 -0.85 -0.03 -0.13 -0.04 0.95 -0.11 2dn0A16 THR 45 H -0.12 0.30 -0.41 -0.55 8.28 7.50 2dn0A16 THR 45 HA -0.11 0.16 0.88 -0.75 4.39 4.57 2dn0A16 THR 45 HB -0.14 -0.07 0.02 -0.04 4.32 4.09 2dn0A16 THR 45 HG23 -0.19 -0.02 -0.19 -0.04 1.22 0.78 2dn0A16 GLY 46 H -0.08 0.15 -0.24 -0.55 8.43 7.71 2dn0A16 GLY 46 HA2 -0.04 0.12 0.49 -0.51 4.01 4.08 2dn0A16 GLY 46 HA3 -0.04 0.05 0.58 -0.51 4.01 4.08 2dn0A16 LEU 47 H -0.06 0.03 -0.86 -0.55 8.37 6.94 2dn0A16 LEU 47 HA -0.03 0.02 0.34 -0.75 4.35 3.93 2dn0A16 LEU 47 HB2 -0.04 -0.03 -0.13 -0.04 1.64 1.40 2dn0A16 LEU 47 HB3 -0.02 -0.08 -0.02 -0.04 1.64 1.48 2dn0A16 LEU 47 HG -0.07 0.13 -0.08 -0.04 1.64 1.57 2dn0A16 LEU 47 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.68 2dn0A16 LEU 47 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.80 2dn0A16 SER 48 H -0.01 0.09 0.18 -0.55 8.46 8.17 2dn0A16 SER 48 HA -0.01 0.18 0.43 -0.75 4.49 4.34 2dn0A16 SER 48 HB2 0.01 -0.15 0.12 -0.04 3.95 3.89 2dn0A16 SER 48 HB3 0.00 0.00 0.14 -0.04 3.93 4.04 2dn0A16 THR 49 H -0.00 0.22 0.19 -0.55 8.28 8.14 2dn0A16 THR 49 HA -0.00 0.11 0.34 -0.75 4.39 4.08 2dn0A16 THR 49 HB 0.00 -0.01 0.07 -0.04 4.32 4.33 2dn0A16 THR 49 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 2dn0A16 ARG 50 H 0.01 0.08 -0.28 -0.55 8.46 7.71 2dn0A16 ARG 50 HA 0.02 0.12 0.40 -0.75 4.34 4.13 2dn0A16 ARG 50 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 2dn0A16 ARG 50 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 2dn0A16 ARG 50 HG2 0.03 -0.00 -0.13 -0.04 1.67 1.53 2dn0A16 ARG 50 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 2dn0A16 ARG 50 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2dn0A16 ARG 50 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2dn0A16 GLU 51 H 0.02 0.11 -0.30 -0.55 8.60 7.89 2dn0A16 GLU 51 HA 0.06 0.06 0.43 -0.75 4.29 4.08 2dn0A16 GLU 51 HB2 0.01 0.06 0.09 -0.04 2.09 2.22 2dn0A16 GLU 51 HB3 0.03 0.04 -0.06 -0.04 1.99 1.95 2dn0A16 GLU 51 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2dn0A16 GLU 51 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 2dn0A16 VAL 52 H 0.04 0.59 -0.27 -0.55 8.24 8.05 2dn0A16 VAL 52 HA 0.12 0.04 0.33 -0.75 4.13 3.87 2dn0A16 VAL 52 HB 0.02 0.08 0.02 -0.04 2.12 2.20 2dn0A16 VAL 52 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.85 2dn0A16 VAL 52 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.60 2dn0A16 ARG 53 H 0.05 0.47 -0.17 -0.55 8.46 8.26 2dn0A16 ARG 53 HA -0.10 0.07 0.46 -0.75 4.34 4.02 2dn0A16 ARG 53 HB2 0.02 0.05 0.14 -0.04 1.90 2.07 2dn0A16 ARG 53 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 2dn0A16 ARG 53 HG2 -0.08 0.02 0.01 -0.04 1.67 1.59 2dn0A16 ARG 53 HG3 -0.05 -0.05 0.01 -0.04 1.67 1.55 2dn0A16 ARG 53 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 2dn0A16 ARG 53 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.09 2dn0A16 LYS 54 H 0.12 0.42 -0.27 -0.55 8.42 8.14 2dn0A16 LYS 54 HA 0.10 0.05 0.47 -0.75 4.32 4.19 2dn0A16 LYS 54 HB2 0.06 0.07 0.13 -0.04 1.87 2.09 2dn0A16 LYS 54 HB3 0.10 -0.01 0.20 -0.04 1.79 2.04 2dn0A16 LYS 54 HG2 0.04 -0.02 -0.22 -0.04 1.46 1.22 2dn0A16 LYS 54 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2dn0A16 LYS 54 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 2dn0A16 LYS 54 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 2dn0A16 LYS 54 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2dn0A16 LYS 54 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 2dn0A16 TRP 55 H 0.34 0.67 0.00 -0.55 7.97 8.43 2dn0A16 TRP 55 HA 0.04 -0.03 0.34 -0.75 4.62 4.22 2dn0A16 TRP 55 HB2 0.04 0.04 0.12 -0.04 3.23 3.39 2dn0A16 TRP 55 HB3 0.17 0.12 0.09 -0.04 3.23 3.58 2dn0A16 TRP 55 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 2dn0A16 TRP 55 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.07 2dn0A16 TRP 55 HE3 -0.04 0.09 -0.22 -0.04 7.59 7.37 2dn0A16 TRP 55 HZ2 -0.13 -0.01 -0.03 -0.04 7.44 7.23 2dn0A16 TRP 55 HZ3 -0.89 0.07 -0.13 -0.04 7.13 6.14 2dn0A16 TRP 55 HH2 -0.30 0.01 -0.07 -0.04 7.19 6.79 2dn0A16 PHE 56 H 0.88 0.29 -0.57 -0.55 8.34 8.39 2dn0A16 PHE 56 HA 0.18 -0.03 0.33 -0.75 4.62 4.34 2dn0A16 PHE 56 HB2 0.27 0.27 0.11 -0.04 3.15 3.76 2dn0A16 PHE 56 HB3 0.33 0.05 0.02 -0.04 3.06 3.42 2dn0A16 PHE 56 HD2 0.49 0.19 0.10 -0.04 7.28 8.03 2dn0A16 PHE 56 HE2 0.18 -0.00 -0.08 -0.04 7.38 7.44 2dn0A16 PHE 56 HZ 0.17 -0.04 0.02 -0.04 7.32 7.42 2dn0A16 SER 57 H 0.21 0.53 -0.15 -0.55 8.46 8.50 2dn0A16 SER 57 HA 0.12 0.03 0.42 -0.75 4.49 4.31 2dn0A16 SER 57 HB2 0.04 0.16 0.18 -0.04 3.95 4.28 2dn0A16 SER 57 HB3 0.00 -0.06 0.00 -0.04 3.93 3.84 2dn0A16 ASP 58 H -0.12 0.33 -0.17 -0.55 8.40 7.88 2dn0A16 ASP 58 HA -0.02 0.02 0.43 -0.75 4.63 4.30 2dn0A16 ASP 58 HB2 -0.40 0.07 0.18 -0.04 2.71 2.53 2dn0A16 ASP 58 HB3 -0.16 -0.02 -0.01 -0.04 2.70 2.47 2dn0A16 ARG 59 H -0.96 0.72 0.04 -0.55 8.46 7.70 2dn0A16 ARG 59 HA -0.62 -0.04 0.32 -0.75 4.34 3.25 2dn0A16 ARG 59 HB2 -2.97 -0.06 0.04 -0.04 1.90 -1.14 2dn0A16 ARG 59 HB3 -1.29 0.11 0.13 -0.04 1.80 0.71 2dn0A16 ARG 59 HG2 -0.60 -0.03 -0.05 -0.04 1.67 0.95 2dn0A16 ARG 59 HG3 -0.65 0.07 -0.27 -0.04 1.67 0.78 2dn0A16 ARG 59 HD2 -0.25 -0.04 -0.00 -0.04 3.22 2.89 2dn0A16 ARG 59 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 2dn0A16 ARG 60 H -0.41 0.48 -0.14 -0.55 8.46 7.84 2dn0A16 ARG 60 HA -0.25 0.08 0.41 -0.75 4.34 3.82 2dn0A16 ARG 60 HB2 0.17 0.01 0.00 -0.04 1.90 2.04 2dn0A16 ARG 60 HB3 -0.04 -0.01 0.10 -0.04 1.80 1.81 2dn0A16 ARG 60 HG2 0.34 -0.04 0.02 -0.04 1.67 1.95 2dn0A16 ARG 60 HG3 0.04 0.06 0.15 -0.04 1.67 1.89 2dn0A16 ARG 60 HD2 0.11 0.03 -0.53 -0.04 3.22 2.79 2dn0A16 ARG 60 HD3 0.16 -0.08 -0.06 -0.04 3.22 3.20 2dn0A16 TYR 61 H 0.04 0.44 -0.25 -0.55 8.29 7.96 2dn0A16 TYR 61 HA -0.03 -0.08 0.29 -0.75 4.56 3.99 2dn0A16 TYR 61 HB2 -0.03 0.04 0.15 -0.04 3.06 3.18 2dn0A16 TYR 61 HB3 -0.08 0.09 0.29 -0.04 2.98 3.25 2dn0A16 TYR 61 HD2 -0.01 0.00 -0.02 -0.04 7.15 7.09 2dn0A16 TYR 61 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.74 2dn0A16 HIS 62 H 0.02 0.57 -0.33 -0.55 8.41 8.13 2dn0A16 HIS 62 HA -0.37 -0.04 0.43 -0.75 4.63 3.89 2dn0A16 HIS 62 HB2 -0.10 -0.00 0.09 -0.04 3.26 3.20 2dn0A16 HIS 62 HB3 -0.15 0.10 0.11 -0.04 3.20 3.21 2dn0A16 HIS 62 HD2 -0.09 0.00 -0.11 -0.04 6.97 6.73 2dn0A16 HIS 62 HE1 -0.04 -0.04 0.00 -0.04 7.75 7.63 2dn0A16 CYS 63 H -0.07 0.37 -0.11 -0.55 8.50 8.14 2dn0A16 CYS 63 HA -0.13 0.02 0.88 -0.75 4.58 4.60 2dn0A16 CYS 63 HB2 -0.07 0.07 0.18 -0.04 2.97 3.11 2dn0A16 CYS 63 HB3 -0.05 -0.01 0.12 -0.04 2.97 2.99 2dn0A16 ARG 64 H -0.13 0.13 -0.04 -0.55 8.46 7.87 2dn0A16 ARG 64 HA -0.00 0.22 0.88 -0.75 4.34 4.69 2dn0A16 ARG 64 HB2 -0.09 -0.07 0.12 -0.04 1.90 1.82 2dn0A16 ARG 64 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.65 2dn0A16 ARG 64 HG2 0.02 -0.06 -0.18 -0.04 1.67 1.41 2dn0A16 ARG 64 HG3 -0.08 0.34 -0.19 -0.04 1.67 1.70 2dn0A16 ARG 64 HD2 0.10 -0.06 -0.00 -0.04 3.22 3.21 2dn0A16 ARG 64 HD3 -0.06 0.00 0.04 -0.04 3.22 3.16 2dn0A16 ASN 65 H -0.08 0.10 0.08 -0.55 8.53 8.08 2dn0A16 ASN 65 HA -0.02 0.28 0.84 -0.75 4.76 5.10 2dn0A16 ASN 65 HB2 -0.05 -0.03 0.12 -0.04 2.88 2.89 2dn0A16 ASN 65 HB3 -0.03 -0.01 0.20 -0.04 2.79 2.91 2dn0A16 ASN 65 HD21 -0.03 -0.04 -0.10 -0.04 7.03 6.81 2dn0A16 ASN 65 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.61 2dn0A16 LEU 66 H -0.04 0.16 -0.48 -0.55 8.37 7.46 2dn0A16 LEU 66 HA -0.04 0.04 0.56 -0.75 4.35 4.15 2dn0A16 LEU 66 HB2 -0.06 -0.08 0.02 -0.04 1.64 1.49 2dn0A16 LEU 66 HB3 -0.02 0.15 -0.06 -0.04 1.64 1.66 2dn0A16 LEU 66 HG -0.03 -0.18 0.13 -0.04 1.64 1.52 2dn0A16 LEU 66 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.85 2dn0A16 LEU 66 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.82 2dn0A16 LYS 67 H -0.02 0.01 0.13 -0.55 8.42 7.99 2dn0A16 LYS 67 HA -0.01 0.11 0.33 -0.75 4.32 4.00 2dn0A16 LYS 67 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2dn0A16 LYS 67 HB3 -0.01 0.00 0.07 -0.04 1.79 1.82 2dn0A16 LYS 67 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 2dn0A16 LYS 67 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2dn0A16 LYS 67 HD2 -0.01 0.05 0.06 -0.04 1.69 1.75 2dn0A16 LYS 67 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 2dn0A16 LYS 67 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 2dn0A16 LYS 67 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2dn0A16 GLY 68 H -0.00 0.19 0.11 -0.55 8.43 8.17 2dn0A16 GLY 68 HA2 0.00 -0.04 0.23 -0.51 4.01 3.70 2dn0A16 GLY 68 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 2dn0A16 SER 69 H 0.01 0.15 0.06 -0.55 8.46 8.13 2dn0A16 SER 69 HA 0.01 0.01 0.41 -0.75 4.49 4.16 2dn0A16 SER 69 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 2dn0A16 SER 69 HB3 0.01 0.15 0.02 -0.04 3.93 4.07 2dn0A16 ARG 70 H 0.01 0.06 0.13 -0.55 8.46 8.10 2dn0A16 ARG 70 HA 0.00 0.09 0.35 -0.75 4.34 4.03 2dn0A16 ARG 70 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 2dn0A16 ARG 70 HB3 0.01 -0.09 0.16 -0.04 1.80 1.83 2dn0A16 ARG 70 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.59 2dn0A16 ARG 70 HG3 0.00 0.04 -0.27 -0.04 1.67 1.41 2dn0A16 ARG 70 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2dn0A16 ARG 70 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 2dn0A16 SER 71 H 0.01 -0.01 -0.11 -0.55 8.46 7.81 2dn0A16 SER 71 HA 0.01 0.02 0.33 -0.75 4.49 4.09 2dn0A16 SER 71 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 2dn0A16 SER 71 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 2dn0A16 GLY 72 H 0.01 0.16 0.23 -0.55 8.43 8.29 2dn0A16 GLY 72 HA2 0.01 0.15 0.84 -0.51 4.01 4.51 2dn0A16 GLY 72 HA3 0.01 0.08 0.30 -0.51 4.01 3.88 2dn0A16 PRO 73 HA 0.00 0.03 0.44 -0.51 4.44 4.40 2dn0A16 PRO 73 HB2 -0.00 -0.01 -0.13 -0.04 2.28 2.10 2dn0A16 PRO 73 HB3 -0.00 0.04 0.05 -0.04 2.02 2.06 2dn0A16 PRO 73 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2dn0A16 PRO 73 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2dn0A16 PRO 73 HD2 0.00 0.14 0.26 -0.04 3.68 4.05 2dn0A16 PRO 73 HD3 -0.00 0.18 0.14 -0.04 3.65 3.92 2dn0A16 SER 74 H 0.01 0.08 0.15 -0.55 8.46 8.15 2dn0A16 SER 74 HA 0.00 0.21 0.90 -0.75 4.49 4.85 2dn0A16 SER 74 HB2 0.01 0.10 -0.01 -0.04 3.95 4.01 2dn0A16 SER 74 HB3 0.01 -0.08 0.16 -0.04 3.93 3.98 2dn0A16 SER 75 H 0.00 0.13 0.16 -0.55 8.46 8.21 2dn0A16 SER 75 HA 0.00 0.19 0.94 -0.75 4.49 4.87 2dn0A16 SER 75 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 2dn0A16 SER 75 HB3 0.00 0.05 -0.06 -0.04 3.93 3.89 2dn0A16 GLY 76 H 0.00 0.20 0.01 -0.55 8.43 8.10 2dn0A16 GLY 76 HA2 -0.00 0.18 0.39 -0.51 4.01 4.07 2dn0A16 GLY 76 HA3 -0.00 0.06 0.17 -0.51 4.01 3.72