============================================================================= 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 1.722 12.438 3.305 -99.200 -91.000 HIS 17 0.900 0.512 4.475 11.283 -99.200 -91.000 PHE 27 1.000 -5.356 -2.869 2.269 -99.200 -91.000 PHE 32 1.000 -12.693 -4.611 -5.461 -99.200 -91.000 HIS 40 0.900 -18.331 1.792 8.423 -99.200 -91.000 TRP 55 1.040 -4.724 4.733 3.748 -99.200 -91.000 TRP6 55 1.020 -5.423 2.487 3.938 -99.200 -91.000 PHE 56 1.000 -9.752 1.389 1.228 -99.200 -91.000 TYR 61 0.840 2.273 2.034 -7.198 -99.200 -91.000 HIS 62 0.900 3.216 1.859 -0.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn0A4 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 2dn0A4 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 2dn0A4 SER 2 H 0.00 0.21 0.13 -0.55 8.46 8.25 2dn0A4 SER 2 HA 0.00 0.09 0.63 -0.75 4.49 4.46 2dn0A4 SER 2 HB2 0.00 -0.05 -0.10 -0.04 3.95 3.76 2dn0A4 SER 2 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 2dn0A4 SER 3 H 0.00 0.15 0.16 -0.55 8.46 8.23 2dn0A4 SER 3 HA -0.00 0.22 0.94 -0.75 4.49 4.90 2dn0A4 SER 3 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 2dn0A4 SER 3 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 2dn0A4 GLY 4 H -0.00 0.20 0.15 -0.55 8.43 8.23 2dn0A4 GLY 4 HA2 0.00 0.16 0.94 -0.51 4.01 4.61 2dn0A4 GLY 4 HA3 -0.00 0.09 0.27 -0.51 4.01 3.85 2dn0A4 SER 5 H -0.00 0.13 0.12 -0.55 8.46 8.16 2dn0A4 SER 5 HA -0.01 -0.02 0.40 -0.75 4.49 4.10 2dn0A4 SER 5 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 2dn0A4 SER 5 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 2dn0A4 SER 6 H -0.01 0.00 0.21 -0.55 8.46 8.11 2dn0A4 SER 6 HA -0.02 0.23 0.73 -0.75 4.49 4.68 2dn0A4 SER 6 HB2 -0.02 -0.10 0.11 -0.04 3.95 3.90 2dn0A4 SER 6 HB3 -0.02 0.05 0.03 -0.04 3.93 3.95 2dn0A4 GLY 7 H -0.03 -0.13 0.10 -0.55 8.43 7.83 2dn0A4 GLY 7 HA2 -0.05 0.07 0.17 -0.51 4.01 3.70 2dn0A4 GLY 7 HA3 -0.04 0.21 0.63 -0.51 4.01 4.30 2dn0A4 ALA 8 H -0.03 0.03 0.10 -0.55 8.40 7.94 2dn0A4 ALA 8 HA -0.05 0.22 0.93 -0.75 4.34 4.68 2dn0A4 ALA 8 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 2dn0A4 SER 9 H -0.09 0.29 -0.06 -0.55 8.46 8.05 2dn0A4 SER 9 HA -0.09 0.20 0.82 -0.75 4.49 4.66 2dn0A4 SER 9 HB2 -0.08 -0.01 -0.17 -0.04 3.95 3.65 2dn0A4 SER 9 HB3 -0.13 0.04 0.04 -0.04 3.93 3.83 2dn0A4 ILE 10 H -0.11 0.09 -0.12 -0.55 8.25 7.56 2dn0A4 ILE 10 HA -0.31 0.15 0.73 -0.75 4.18 4.00 2dn0A4 ILE 10 HB -0.06 0.13 -0.03 -0.04 1.89 1.88 2dn0A4 ILE 10 HG12 -0.06 -0.08 0.01 -0.04 1.49 1.33 2dn0A4 ILE 10 HG13 -0.05 -0.02 0.00 -0.04 1.21 1.10 2dn0A4 ILE 10 HG23 -0.08 0.02 -0.01 -0.04 0.93 0.82 2dn0A4 ILE 10 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2dn0A4 TYR 11 H -0.17 0.15 0.16 -0.55 8.29 7.87 2dn0A4 TYR 11 HA 0.00 0.10 0.74 -0.75 4.56 4.65 2dn0A4 TYR 11 HB2 -0.00 0.01 0.05 -0.04 3.06 3.08 2dn0A4 TYR 11 HB3 -0.00 0.05 -0.01 -0.04 2.98 2.98 2dn0A4 TYR 11 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.08 2dn0A4 TYR 11 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 2dn0A4 LYS 12 H 0.13 0.08 0.19 -0.55 8.42 8.26 2dn0A4 LYS 12 HA 0.05 0.21 0.87 -0.75 4.32 4.70 2dn0A4 LYS 12 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 2dn0A4 LYS 12 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2dn0A4 LYS 12 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 2dn0A4 LYS 12 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 2dn0A4 LYS 12 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.52 2dn0A4 LYS 12 HD3 0.02 0.02 -0.30 -0.04 1.68 1.37 2dn0A4 LYS 12 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2dn0A4 LYS 12 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 2dn0A4 ASN 13 H 0.05 0.04 0.19 -0.55 8.53 8.27 2dn0A4 ASN 13 HA 0.01 0.21 0.82 -0.75 4.76 5.05 2dn0A4 ASN 13 HB2 -0.00 0.02 0.12 -0.04 2.88 2.97 2dn0A4 ASN 13 HB3 0.01 0.07 -0.02 -0.04 2.79 2.80 2dn0A4 ASN 13 HD21 0.00 0.03 -0.03 -0.04 7.03 7.00 2dn0A4 ASN 13 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2dn0A4 LYS 14 H -0.01 0.13 0.13 -0.55 8.42 8.11 2dn0A4 LYS 14 HA -0.07 0.06 0.43 -0.75 4.32 3.98 2dn0A4 LYS 14 HB2 -0.04 -0.09 0.10 -0.04 1.87 1.80 2dn0A4 LYS 14 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 2dn0A4 LYS 14 HG2 -0.02 0.02 -0.24 -0.04 1.46 1.17 2dn0A4 LYS 14 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.37 2dn0A4 LYS 14 HD2 -0.01 0.03 0.07 -0.04 1.69 1.73 2dn0A4 LYS 14 HD3 -0.01 -0.06 0.09 -0.04 1.68 1.66 2dn0A4 LYS 14 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2dn0A4 LYS 14 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 2dn0A4 LYS 15 H -0.09 0.00 0.22 -0.55 8.42 7.99 2dn0A4 LYS 15 HA -0.07 0.29 0.96 -0.75 4.32 4.75 2dn0A4 LYS 15 HB2 -0.18 0.04 0.17 -0.04 1.87 1.85 2dn0A4 LYS 15 HB3 -0.16 -0.20 0.08 -0.04 1.79 1.46 2dn0A4 LYS 15 HG2 -0.07 0.07 0.04 -0.04 1.46 1.45 2dn0A4 LYS 15 HG3 -0.12 0.13 -0.11 -0.04 1.46 1.32 2dn0A4 LYS 15 HD2 -0.12 0.04 0.02 -0.04 1.69 1.59 2dn0A4 LYS 15 HD3 -0.10 -0.14 0.03 -0.04 1.68 1.43 2dn0A4 LYS 15 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.98 2dn0A4 LYS 15 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 2dn0A4 SER 16 H -0.07 0.04 0.20 -0.55 8.46 8.08 2dn0A4 SER 16 HA 0.05 0.08 0.33 -0.75 4.49 4.20 2dn0A4 SER 16 HB2 -0.00 0.16 -0.17 -0.04 3.95 3.89 2dn0A4 SER 16 HB3 0.02 0.07 0.16 -0.04 3.93 4.14 2dn0A4 HIS 17 H -0.16 -0.07 -0.50 -0.55 8.41 7.14 2dn0A4 HIS 17 HA -0.04 -0.12 0.27 -0.75 4.63 3.98 2dn0A4 HIS 17 HB2 -0.02 0.26 -0.19 -0.04 3.26 3.28 2dn0A4 HIS 17 HB3 -0.02 -0.03 0.19 -0.04 3.20 3.30 2dn0A4 HIS 17 HD2 0.02 -0.02 -0.05 -0.04 6.97 6.88 2dn0A4 HIS 17 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 2dn0A4 GLU 18 H -0.05 0.21 -0.08 -0.55 8.60 8.14 2dn0A4 GLU 18 HA -0.01 0.21 0.59 -0.75 4.29 4.32 2dn0A4 GLU 18 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2dn0A4 GLU 18 HB3 -0.03 0.16 0.09 -0.04 1.99 2.18 2dn0A4 GLU 18 HG2 -0.06 -0.19 0.23 -0.04 2.34 2.27 2dn0A4 GLU 18 HG3 -0.06 0.03 -0.03 -0.04 2.34 2.23 2dn0A4 GLN 19 H -0.10 -0.00 0.09 -0.55 8.47 7.92 2dn0A4 GLN 19 HA -0.11 0.31 0.84 -0.75 4.36 4.65 2dn0A4 GLN 19 HB2 -0.14 -0.04 0.06 -0.04 2.15 1.98 2dn0A4 GLN 19 HB3 -0.18 -0.03 0.02 -0.04 2.02 1.80 2dn0A4 GLN 19 HG2 -0.09 0.12 0.08 -0.04 2.40 2.47 2dn0A4 GLN 19 HG3 -0.07 -0.01 -0.15 -0.04 2.39 2.12 2dn0A4 GLN 19 HE21 -0.05 0.44 0.09 -0.04 6.97 7.40 2dn0A4 GLN 19 HE22 -0.04 -0.08 -0.16 -0.04 7.69 7.36 2dn0A4 LEU 20 H -0.15 -0.05 -0.10 -0.55 8.37 7.52 2dn0A4 LEU 20 HA -0.55 0.08 0.32 -0.75 4.35 3.45 2dn0A4 LEU 20 HB2 -0.16 -0.11 0.10 -0.04 1.64 1.43 2dn0A4 LEU 20 HB3 0.08 0.10 -0.03 -0.04 1.64 1.75 2dn0A4 LEU 20 HG 0.15 0.01 0.02 -0.04 1.64 1.77 2dn0A4 LEU 20 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 2dn0A4 LEU 20 HD23 0.28 0.03 -0.13 -0.04 0.89 1.02 2dn0A4 SER 21 H -0.04 0.18 -0.47 -0.55 8.46 7.58 2dn0A4 SER 21 HA -0.01 0.05 0.29 -0.75 4.49 4.07 2dn0A4 SER 21 HB2 -0.00 0.12 0.05 -0.04 3.95 4.07 2dn0A4 SER 21 HB3 -0.04 0.03 -0.02 -0.04 3.93 3.86 2dn0A4 ALA 22 H -0.12 0.18 -0.32 -0.55 8.40 7.59 2dn0A4 ALA 22 HA -0.07 0.04 0.35 -0.75 4.34 3.90 2dn0A4 ALA 22 HB3 -0.13 0.03 0.03 -0.04 1.41 1.30 2dn0A4 LEU 23 H -0.38 0.37 -0.16 -0.55 8.37 7.66 2dn0A4 LEU 23 HA -0.31 -0.04 0.33 -0.75 4.35 3.58 2dn0A4 LEU 23 HB2 -1.45 0.14 0.13 -0.04 1.64 0.43 2dn0A4 LEU 23 HB3 -2.03 -0.01 -0.00 -0.04 1.64 -0.45 2dn0A4 LEU 23 HG -0.57 0.03 0.00 -0.04 1.64 1.06 2dn0A4 LEU 23 HD13 -1.43 -0.02 -0.07 -0.04 0.93 -0.64 2dn0A4 LEU 23 HD23 -0.34 -0.00 -0.00 -0.04 0.89 0.50 2dn0A4 LYS 24 H -0.23 0.58 -0.25 -0.55 8.42 7.97 2dn0A4 LYS 24 HA 0.29 -0.00 0.34 -0.75 4.32 4.19 2dn0A4 LYS 24 HB2 0.03 0.23 0.19 -0.04 1.87 2.29 2dn0A4 LYS 24 HB3 0.14 -0.02 -0.03 -0.04 1.79 1.83 2dn0A4 LYS 24 HG2 0.28 -0.03 -0.02 -0.04 1.46 1.65 2dn0A4 LYS 24 HG3 0.07 0.12 -0.10 -0.04 1.46 1.52 2dn0A4 LYS 24 HD2 0.16 -0.07 -0.09 -0.04 1.69 1.65 2dn0A4 LYS 24 HD3 0.08 -0.00 -0.05 -0.04 1.68 1.67 2dn0A4 LYS 24 HE2 0.15 0.03 -0.05 -0.04 2.99 3.07 2dn0A4 LYS 24 HE3 0.18 0.00 -0.04 -0.04 2.99 3.08 2dn0A4 GLY 25 H 0.01 0.50 -0.06 -0.55 8.43 8.34 2dn0A4 GLY 25 HA2 0.05 -0.01 0.33 -0.51 4.01 3.88 2dn0A4 GLY 25 HA3 0.04 0.04 0.33 -0.51 4.01 3.90 2dn0A4 SER 26 H 0.08 0.32 -0.23 -0.55 8.46 8.08 2dn0A4 SER 26 HA 0.11 -0.01 0.52 -0.75 4.49 4.35 2dn0A4 SER 26 HB2 0.21 -0.08 -0.02 -0.04 3.95 4.03 2dn0A4 SER 26 HB3 0.15 -0.04 0.06 -0.04 3.93 4.06 2dn0A4 PHE 27 H 0.27 0.63 0.08 -0.55 8.34 8.77 2dn0A4 PHE 27 HA 0.35 0.01 0.30 -0.75 4.62 4.54 2dn0A4 PHE 27 HB2 0.13 -0.08 0.05 -0.04 3.15 3.21 2dn0A4 PHE 27 HB3 0.15 0.04 0.15 -0.04 3.06 3.35 2dn0A4 PHE 27 HD2 0.23 -0.01 0.00 -0.04 7.28 7.47 2dn0A4 PHE 27 HE2 0.07 0.00 -0.01 -0.04 7.38 7.40 2dn0A4 PHE 27 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 2dn0A4 CYS 28 H 0.14 0.49 -0.49 -0.55 8.50 8.10 2dn0A4 CYS 28 HA -0.21 0.02 0.42 -0.75 4.58 4.06 2dn0A4 CYS 28 HB2 0.05 -0.04 0.01 -0.04 2.97 2.95 2dn0A4 CYS 28 HB3 0.03 0.04 0.05 -0.04 2.97 3.05 2dn0A4 ARG 29 H 0.05 0.27 0.01 -0.55 8.46 8.24 2dn0A4 ARG 29 HA 0.00 -0.06 0.38 -0.75 4.34 3.91 2dn0A4 ARG 29 HB2 0.04 0.04 0.20 -0.04 1.90 2.13 2dn0A4 ARG 29 HB3 0.05 -0.09 0.28 -0.04 1.80 2.01 2dn0A4 ARG 29 HG2 0.00 0.00 -0.20 -0.04 1.67 1.44 2dn0A4 ARG 29 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2dn0A4 ARG 29 HD2 0.04 -0.04 0.01 -0.04 3.22 3.19 2dn0A4 ARG 29 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 2dn0A4 ASN 30 H 0.06 0.25 0.00 -0.55 8.53 8.29 2dn0A4 ASN 30 HA -0.04 0.09 0.76 -0.75 4.76 4.82 2dn0A4 ASN 30 HB2 -0.02 -0.07 -0.02 -0.04 2.88 2.73 2dn0A4 ASN 30 HB3 0.01 -0.03 -0.15 -0.04 2.79 2.58 2dn0A4 ASN 30 HD21 -0.13 -0.19 -0.08 -0.04 7.03 6.59 2dn0A4 ASN 30 HD22 -0.35 -0.02 0.03 -0.04 7.74 7.37 2dn0A4 GLN 31 H -0.04 0.06 0.13 -0.55 8.47 8.08 2dn0A4 GLN 31 HA 0.05 0.18 0.38 -0.75 4.36 4.22 2dn0A4 GLN 31 HB2 0.20 -0.11 0.18 -0.04 2.15 2.37 2dn0A4 GLN 31 HB3 0.39 -0.01 0.02 -0.04 2.02 2.38 2dn0A4 GLN 31 HG2 0.07 0.05 0.08 -0.04 2.40 2.56 2dn0A4 GLN 31 HG3 0.04 0.03 0.13 -0.04 2.39 2.55 2dn0A4 GLN 31 HE21 0.05 0.01 0.08 -0.04 6.97 7.07 2dn0A4 GLN 31 HE22 0.09 0.03 0.08 -0.04 7.69 7.86 2dn0A4 PHE 32 H -0.30 0.06 -0.08 -0.55 8.34 7.48 2dn0A4 PHE 32 HA 0.16 0.24 0.77 -0.75 4.62 5.04 2dn0A4 PHE 32 HB2 0.00 0.06 0.01 -0.04 3.15 3.19 2dn0A4 PHE 32 HB3 0.09 0.06 -0.09 -0.04 3.06 3.08 2dn0A4 PHE 32 HD2 0.02 0.04 -0.14 -0.04 7.28 7.16 2dn0A4 PHE 32 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 2dn0A4 PHE 32 HZ 0.01 -0.01 0.00 -0.04 7.32 7.29 2dn0A4 PRO 33 HA -0.10 -0.01 0.40 -0.51 4.44 4.22 2dn0A4 PRO 33 HB2 -0.23 -0.03 -0.01 -0.04 2.28 1.97 2dn0A4 PRO 33 HB3 -0.33 0.02 0.03 -0.04 2.02 1.70 2dn0A4 PRO 33 HG2 -0.42 0.04 0.08 -0.04 2.03 1.68 2dn0A4 PRO 33 HG3 -1.96 0.04 0.05 -0.04 2.03 0.13 2dn0A4 PRO 33 HD2 -0.12 0.13 0.22 -0.04 3.68 3.87 2dn0A4 PRO 33 HD3 -0.55 0.23 0.12 -0.04 3.65 3.41 2dn0A4 GLY 34 H -0.06 -0.07 0.10 -0.55 8.43 7.85 2dn0A4 GLY 34 HA2 0.02 0.36 0.89 -0.51 4.01 4.76 2dn0A4 GLY 34 HA3 -0.03 -0.04 0.42 -0.51 4.01 3.85 2dn0A4 GLN 35 H -0.00 0.14 0.18 -0.55 8.47 8.25 2dn0A4 GLN 35 HA 0.00 0.24 0.75 -0.75 4.36 4.60 2dn0A4 GLN 35 HB2 0.00 -0.04 0.20 -0.04 2.15 2.26 2dn0A4 GLN 35 HB3 0.01 0.07 0.01 -0.04 2.02 2.06 2dn0A4 GLN 35 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 2dn0A4 GLN 35 HG3 0.01 0.05 0.03 -0.04 2.39 2.44 2dn0A4 GLN 35 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2dn0A4 GLN 35 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2dn0A4 SER 36 H -0.00 0.10 0.15 -0.55 8.46 8.15 2dn0A4 SER 36 HA 0.01 0.16 0.44 -0.75 4.49 4.35 2dn0A4 SER 36 HB2 -0.00 0.06 0.11 -0.04 3.95 4.08 2dn0A4 SER 36 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.96 2dn0A4 GLU 37 H 0.00 -0.05 -0.26 -0.55 8.60 7.75 2dn0A4 GLU 37 HA 0.07 0.16 0.35 -0.75 4.29 4.12 2dn0A4 GLU 37 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2dn0A4 GLU 37 HB3 -0.02 -0.18 0.11 -0.04 1.99 1.86 2dn0A4 GLU 37 HG2 0.03 0.08 -0.03 -0.04 2.34 2.38 2dn0A4 GLU 37 HG3 0.08 0.02 -0.18 -0.04 2.34 2.21 2dn0A4 VAL 38 H -0.01 0.17 -0.22 -0.55 8.24 7.63 2dn0A4 VAL 38 HA 0.01 0.00 0.31 -0.75 4.13 3.70 2dn0A4 VAL 38 HB 0.00 0.12 0.09 -0.04 2.12 2.29 2dn0A4 VAL 38 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2dn0A4 VAL 38 HG23 -0.05 0.05 0.04 -0.04 0.95 0.95 2dn0A4 GLU 39 H 0.03 0.33 -0.39 -0.55 8.60 8.01 2dn0A4 GLU 39 HA 0.02 -0.03 0.32 -0.75 4.29 3.85 2dn0A4 GLU 39 HB2 0.04 0.18 0.09 -0.04 2.09 2.36 2dn0A4 GLU 39 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 2dn0A4 GLU 39 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 2dn0A4 GLU 39 HG3 0.02 0.29 0.10 -0.04 2.34 2.70 2dn0A4 HIS 40 H 0.12 0.52 -0.29 -0.55 8.41 8.21 2dn0A4 HIS 40 HA 0.00 0.03 0.48 -0.75 4.63 4.39 2dn0A4 HIS 40 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 2dn0A4 HIS 40 HB3 0.01 0.15 0.23 -0.04 3.20 3.55 2dn0A4 HIS 40 HD2 0.00 0.00 0.07 -0.04 6.97 7.00 2dn0A4 HIS 40 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2dn0A4 LEU 41 H -0.00 0.42 -0.01 -0.55 8.37 8.23 2dn0A4 LEU 41 HA -0.29 0.02 0.41 -0.75 4.35 3.74 2dn0A4 LEU 41 HB2 0.02 0.06 0.16 -0.04 1.64 1.84 2dn0A4 LEU 41 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.48 2dn0A4 LEU 41 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 2dn0A4 LEU 41 HD13 0.30 -0.01 -0.08 -0.04 0.93 1.11 2dn0A4 LEU 41 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 2dn0A4 THR 42 H -0.02 0.75 0.00 -0.55 8.28 8.47 2dn0A4 THR 42 HA -0.02 -0.01 0.28 -0.75 4.39 3.88 2dn0A4 THR 42 HB -0.00 -0.01 -0.06 -0.04 4.32 4.21 2dn0A4 THR 42 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.10 2dn0A4 LYS 43 H -0.05 0.28 -0.78 -0.55 8.42 7.31 2dn0A4 LYS 43 HA -0.02 0.06 0.57 -0.75 4.32 4.18 2dn0A4 LYS 43 HB2 -0.00 0.17 0.17 -0.04 1.87 2.17 2dn0A4 LYS 43 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 2dn0A4 LYS 43 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.36 2dn0A4 LYS 43 HG3 0.01 0.15 0.05 -0.04 1.46 1.63 2dn0A4 LYS 43 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2dn0A4 LYS 43 HD3 0.02 -0.06 -0.00 -0.04 1.68 1.60 2dn0A4 LYS 43 HE2 0.06 0.22 -0.04 -0.04 2.99 3.19 2dn0A4 LYS 43 HE3 0.11 0.01 0.07 -0.04 2.99 3.14 2dn0A4 VAL 44 H -0.17 0.44 0.18 -0.55 8.24 8.14 2dn0A4 VAL 44 HA -0.08 0.01 0.39 -0.75 4.13 3.69 2dn0A4 VAL 44 HB -0.22 -0.06 0.16 -0.04 2.12 1.95 2dn0A4 VAL 44 HG13 -0.11 -0.02 -0.00 -0.04 0.97 0.80 2dn0A4 VAL 44 HG23 -0.57 -0.02 -0.00 -0.04 0.95 0.32 2dn0A4 THR 45 H -0.10 0.55 -0.21 -0.55 8.28 7.97 2dn0A4 THR 45 HA -0.08 0.16 0.81 -0.75 4.39 4.52 2dn0A4 THR 45 HB -0.11 -0.07 0.01 -0.04 4.32 4.11 2dn0A4 THR 45 HG23 -0.16 -0.00 -0.06 -0.04 1.22 0.96 2dn0A4 GLY 46 H -0.05 0.17 -0.03 -0.55 8.43 7.98 2dn0A4 GLY 46 HA2 -0.02 0.19 0.43 -0.51 4.01 4.10 2dn0A4 GLY 46 HA3 -0.03 0.14 0.85 -0.51 4.01 4.46 2dn0A4 LEU 47 H -0.04 -0.04 -0.10 -0.55 8.37 7.64 2dn0A4 LEU 47 HA -0.01 0.10 0.50 -0.75 4.35 4.20 2dn0A4 LEU 47 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.48 2dn0A4 LEU 47 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.55 2dn0A4 LEU 47 HG -0.05 0.02 -0.15 -0.04 1.64 1.43 2dn0A4 LEU 47 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 2dn0A4 LEU 47 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2dn0A4 SER 48 H 0.01 0.12 0.16 -0.55 8.46 8.21 2dn0A4 SER 48 HA 0.01 0.16 0.39 -0.75 4.49 4.29 2dn0A4 SER 48 HB2 0.02 -0.08 0.16 -0.04 3.95 4.01 2dn0A4 SER 48 HB3 0.02 -0.03 0.12 -0.04 3.93 3.99 2dn0A4 THR 49 H 0.01 0.23 0.20 -0.55 8.28 8.17 2dn0A4 THR 49 HA 0.02 0.11 0.38 -0.75 4.39 4.15 2dn0A4 THR 49 HB 0.02 0.00 0.06 -0.04 4.32 4.36 2dn0A4 THR 49 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 2dn0A4 ARG 50 H 0.03 0.07 -0.33 -0.55 8.46 7.67 2dn0A4 ARG 50 HA 0.04 0.13 0.50 -0.75 4.34 4.26 2dn0A4 ARG 50 HB2 0.02 0.02 0.06 -0.04 1.90 1.97 2dn0A4 ARG 50 HB3 0.03 0.01 -0.01 -0.04 1.80 1.78 2dn0A4 ARG 50 HG2 0.03 0.01 -0.04 -0.04 1.67 1.62 2dn0A4 ARG 50 HG3 0.03 0.03 0.06 -0.04 1.67 1.74 2dn0A4 ARG 50 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2dn0A4 ARG 50 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2dn0A4 GLU 51 H 0.04 0.11 -0.29 -0.55 8.60 7.92 2dn0A4 GLU 51 HA 0.07 0.09 0.43 -0.75 4.29 4.13 2dn0A4 GLU 51 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 2dn0A4 GLU 51 HB3 0.05 0.01 -0.04 -0.04 1.99 1.97 2dn0A4 GLU 51 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 2dn0A4 GLU 51 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 2dn0A4 VAL 52 H 0.07 0.49 -0.34 -0.55 8.24 7.91 2dn0A4 VAL 52 HA 0.12 0.05 0.41 -0.75 4.13 3.95 2dn0A4 VAL 52 HB 0.08 0.07 0.09 -0.04 2.12 2.32 2dn0A4 VAL 52 HG13 0.17 -0.02 -0.13 -0.04 0.97 0.95 2dn0A4 VAL 52 HG23 0.01 0.02 -0.20 -0.04 0.95 0.75 2dn0A4 ARG 53 H 0.11 0.43 -0.04 -0.55 8.46 8.41 2dn0A4 ARG 53 HA 0.11 0.04 0.38 -0.75 4.34 4.11 2dn0A4 ARG 53 HB2 0.06 0.03 0.17 -0.04 1.90 2.12 2dn0A4 ARG 53 HB3 0.05 0.02 -0.01 -0.04 1.80 1.82 2dn0A4 ARG 53 HG2 -0.06 -0.01 0.05 -0.04 1.67 1.61 2dn0A4 ARG 53 HG3 0.02 0.04 0.11 -0.04 1.67 1.79 2dn0A4 ARG 53 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2dn0A4 ARG 53 HD3 -0.01 0.03 0.00 -0.04 3.22 3.21 2dn0A4 LYS 54 H 0.14 0.40 -0.32 -0.55 8.42 8.09 2dn0A4 LYS 54 HA 0.10 0.02 0.34 -0.75 4.32 4.02 2dn0A4 LYS 54 HB2 0.07 0.15 0.15 -0.04 1.87 2.21 2dn0A4 LYS 54 HB3 0.12 0.02 0.12 -0.04 1.79 2.01 2dn0A4 LYS 54 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.42 2dn0A4 LYS 54 HG3 0.04 -0.03 -0.16 -0.04 1.46 1.27 2dn0A4 LYS 54 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2dn0A4 LYS 54 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2dn0A4 LYS 54 HE2 -0.02 -0.08 -0.07 -0.04 2.99 2.78 2dn0A4 LYS 54 HE3 -0.02 0.04 -0.09 -0.04 2.99 2.88 2dn0A4 TRP 55 H 0.32 0.40 -0.21 -0.55 7.97 7.93 2dn0A4 TRP 55 HA -0.02 -0.03 0.35 -0.75 4.62 4.16 2dn0A4 TRP 55 HB2 -0.02 0.04 0.16 -0.04 3.23 3.37 2dn0A4 TRP 55 HB3 0.01 0.18 0.16 -0.04 3.23 3.53 2dn0A4 TRP 55 HD1 -0.10 -0.01 0.02 -0.04 7.22 7.09 2dn0A4 TRP 55 HE1 -0.19 -0.04 -0.02 -0.04 10.20 9.91 2dn0A4 TRP 55 HE3 -0.93 0.03 -0.07 -0.04 7.59 6.59 2dn0A4 TRP 55 HZ2 -0.26 -0.00 -0.06 -0.04 7.44 7.09 2dn0A4 TRP 55 HZ3 -1.28 0.10 -0.07 -0.04 7.13 5.84 2dn0A4 TRP 55 HH2 -0.55 0.07 -0.16 -0.04 7.19 6.51 2dn0A4 PHE 56 H 0.79 0.33 -0.22 -0.55 8.34 8.69 2dn0A4 PHE 56 HA -0.27 -0.03 0.34 -0.75 4.62 3.91 2dn0A4 PHE 56 HB2 0.17 0.30 0.17 -0.04 3.15 3.75 2dn0A4 PHE 56 HB3 0.17 0.01 0.05 -0.04 3.06 3.25 2dn0A4 PHE 56 HD2 0.40 0.22 0.10 -0.04 7.28 7.95 2dn0A4 PHE 56 HE2 0.24 0.02 -0.07 -0.04 7.38 7.52 2dn0A4 PHE 56 HZ 0.15 -0.07 -0.03 -0.04 7.32 7.33 2dn0A4 SER 57 H 0.13 0.52 -0.34 -0.55 8.46 8.23 2dn0A4 SER 57 HA 0.06 -0.02 0.41 -0.75 4.49 4.19 2dn0A4 SER 57 HB2 0.06 -0.00 0.17 -0.04 3.95 4.14 2dn0A4 SER 57 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.96 2dn0A4 ASP 58 H -0.22 0.47 -0.02 -0.55 8.40 8.09 2dn0A4 ASP 58 HA -0.06 0.01 0.37 -0.75 4.63 4.19 2dn0A4 ASP 58 HB2 -0.24 -0.04 0.14 -0.04 2.71 2.53 2dn0A4 ASP 58 HB3 -0.73 -0.08 0.18 -0.04 2.70 2.04 2dn0A4 ARG 59 H -1.02 0.25 -0.03 -0.55 8.46 7.10 2dn0A4 ARG 59 HA -0.56 -0.00 0.32 -0.75 4.34 3.35 2dn0A4 ARG 59 HB2 -1.59 0.06 0.10 -0.04 1.90 0.44 2dn0A4 ARG 59 HB3 -0.97 0.06 -0.05 -0.04 1.80 0.80 2dn0A4 ARG 59 HG2 -1.07 -0.07 0.02 -0.04 1.67 0.51 2dn0A4 ARG 59 HG3 -1.55 -0.02 -0.03 -0.04 1.67 0.03 2dn0A4 ARG 59 HD2 -0.19 0.05 -0.03 -0.04 3.22 3.00 2dn0A4 ARG 59 HD3 -0.28 0.02 0.02 -0.04 3.22 2.94 2dn0A4 ARG 60 H -0.25 0.55 -0.21 -0.55 8.46 8.00 2dn0A4 ARG 60 HA 0.17 -0.01 0.41 -0.75 4.34 4.17 2dn0A4 ARG 60 HB2 0.09 0.11 0.22 -0.04 1.90 2.27 2dn0A4 ARG 60 HB3 0.12 -0.08 0.02 -0.04 1.80 1.83 2dn0A4 ARG 60 HG2 0.32 -0.02 0.06 -0.04 1.67 1.99 2dn0A4 ARG 60 HG3 0.23 0.09 0.13 -0.04 1.67 2.08 2dn0A4 ARG 60 HD2 0.36 -0.04 -0.06 -0.04 3.22 3.45 2dn0A4 ARG 60 HD3 0.16 -0.05 -0.12 -0.04 3.22 3.17 2dn0A4 TYR 61 H 0.16 0.75 0.05 -0.55 8.29 8.71 2dn0A4 TYR 61 HA 0.01 -0.08 0.34 -0.75 4.56 4.07 2dn0A4 TYR 61 HB2 0.02 0.12 0.18 -0.04 3.06 3.33 2dn0A4 TYR 61 HB3 0.09 0.03 0.04 -0.04 2.98 3.10 2dn0A4 TYR 61 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.02 2dn0A4 TYR 61 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.72 2dn0A4 HIS 62 H 0.29 0.36 -0.64 -0.55 8.41 7.87 2dn0A4 HIS 62 HA 0.00 0.03 0.53 -0.75 4.63 4.44 2dn0A4 HIS 62 HB2 -0.05 0.18 0.17 -0.04 3.26 3.53 2dn0A4 HIS 62 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.06 2dn0A4 HIS 62 HD2 -0.00 -0.03 -0.03 -0.04 6.97 6.86 2dn0A4 HIS 62 HE1 -0.02 -0.08 -0.07 -0.04 7.75 7.54 2dn0A4 CYS 63 H 0.11 0.47 0.14 -0.55 8.50 8.68 2dn0A4 CYS 63 HA 0.07 -0.02 0.41 -0.75 4.58 4.28 2dn0A4 CYS 63 HB2 0.16 -0.03 0.11 -0.04 2.97 3.16 2dn0A4 CYS 63 HB3 0.11 0.01 0.18 -0.04 2.97 3.23 2dn0A4 ARG 64 H 0.01 0.59 -0.06 -0.55 8.46 8.44 2dn0A4 ARG 64 HA -0.03 -0.05 0.38 -0.75 4.34 3.89 2dn0A4 ARG 64 HB2 -0.08 -0.14 0.06 -0.04 1.90 1.70 2dn0A4 ARG 64 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.73 2dn0A4 ARG 64 HG2 -0.15 0.10 -0.02 -0.04 1.67 1.56 2dn0A4 ARG 64 HG3 -0.28 0.11 -0.29 -0.04 1.67 1.17 2dn0A4 ARG 64 HD2 -0.10 -0.06 -0.07 -0.04 3.22 2.95 2dn0A4 ARG 64 HD3 -0.54 -0.01 -0.02 -0.04 3.22 2.61 2dn0A4 ASN 65 H -0.06 0.02 0.12 -0.55 8.53 8.06 2dn0A4 ASN 65 HA -0.05 -0.07 0.31 -0.75 4.76 4.19 2dn0A4 ASN 65 HB2 -0.17 0.17 -0.13 -0.04 2.88 2.71 2dn0A4 ASN 65 HB3 -0.09 -0.05 0.17 -0.04 2.79 2.79 2dn0A4 ASN 65 HD21 -0.06 -0.00 0.03 -0.04 7.03 6.96 2dn0A4 ASN 65 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.62 2dn0A4 LEU 66 H -0.03 0.08 -0.28 -0.55 8.37 7.60 2dn0A4 LEU 66 HA -0.03 0.04 0.87 -0.75 4.35 4.47 2dn0A4 LEU 66 HB2 -0.03 0.38 -0.12 -0.04 1.64 1.84 2dn0A4 LEU 66 HB3 -0.00 0.13 0.00 -0.04 1.64 1.73 2dn0A4 LEU 66 HG 0.01 0.14 -0.14 -0.04 1.64 1.60 2dn0A4 LEU 66 HD13 -0.01 -0.05 0.09 -0.04 0.93 0.93 2dn0A4 LEU 66 HD23 0.04 -0.04 -0.04 -0.04 0.89 0.81 2dn0A4 LYS 67 H -0.01 0.12 0.12 -0.55 8.42 8.09 2dn0A4 LYS 67 HA -0.01 0.04 0.56 -0.75 4.32 4.17 2dn0A4 LYS 67 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 2dn0A4 LYS 67 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 2dn0A4 LYS 67 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 2dn0A4 LYS 67 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2dn0A4 LYS 67 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2dn0A4 LYS 67 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2dn0A4 LYS 67 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2dn0A4 LYS 67 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 2dn0A4 GLY 68 H 0.00 0.06 0.18 -0.55 8.43 8.12 2dn0A4 GLY 68 HA2 0.01 -0.02 0.36 -0.51 4.01 3.84 2dn0A4 GLY 68 HA3 0.01 0.12 0.62 -0.51 4.01 4.24 2dn0A4 SER 69 H 0.00 0.08 0.16 -0.55 8.46 8.15 2dn0A4 SER 69 HA 0.01 0.16 0.68 -0.75 4.49 4.58 2dn0A4 SER 69 HB2 0.01 0.02 -0.09 -0.04 3.95 3.84 2dn0A4 SER 69 HB3 0.01 -0.03 0.10 -0.04 3.93 3.96 2dn0A4 ARG 70 H 0.01 0.23 0.16 -0.55 8.46 8.30 2dn0A4 ARG 70 HA 0.00 0.16 0.97 -0.75 4.34 4.72 2dn0A4 ARG 70 HB2 0.00 0.02 0.04 -0.04 1.90 1.92 2dn0A4 ARG 70 HB3 0.00 -0.01 -0.06 -0.04 1.80 1.69 2dn0A4 ARG 70 HG2 0.00 0.00 -0.40 -0.04 1.67 1.23 2dn0A4 ARG 70 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 2dn0A4 ARG 70 HD2 0.01 -0.03 0.07 -0.04 3.22 3.23 2dn0A4 ARG 70 HD3 0.00 -0.01 0.15 -0.04 3.22 3.33 2dn0A4 SER 71 H 0.00 0.17 0.15 -0.55 8.46 8.23 2dn0A4 SER 71 HA 0.00 0.16 0.90 -0.75 4.49 4.80 2dn0A4 SER 71 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 2dn0A4 SER 71 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 2dn0A4 GLY 72 H 0.00 0.18 0.00 -0.55 8.43 8.07 2dn0A4 GLY 72 HA2 0.00 0.14 0.57 -0.51 4.01 4.22 2dn0A4 GLY 72 HA3 0.00 0.02 0.28 -0.51 4.01 3.81 2dn0A4 PRO 73 HA 0.01 0.07 0.47 -0.51 4.44 4.48 2dn0A4 PRO 73 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2dn0A4 PRO 73 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2dn0A4 PRO 73 HG2 0.01 0.03 0.13 -0.04 2.03 2.15 2dn0A4 PRO 73 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dn0A4 PRO 73 HD2 0.00 0.15 0.06 -0.04 3.68 3.85 2dn0A4 PRO 73 HD3 0.00 0.06 -0.00 -0.04 3.65 3.67 2dn0A4 SER 74 H 0.02 0.23 0.30 -0.55 8.46 8.46 2dn0A4 SER 74 HA 0.01 0.10 0.80 -0.75 4.49 4.65 2dn0A4 SER 74 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dn0A4 SER 74 HB3 0.01 -0.00 0.17 -0.04 3.93 4.07 2dn0A4 SER 75 H 0.01 0.20 0.20 -0.55 8.46 8.33 2dn0A4 SER 75 HA 0.02 0.21 0.92 -0.75 4.49 4.89 2dn0A4 SER 75 HB2 0.02 -0.03 0.07 -0.04 3.95 3.96 2dn0A4 SER 75 HB3 0.02 0.04 -0.12 -0.04 3.93 3.82 2dn0A4 GLY 76 H 0.02 0.17 0.06 -0.55 8.43 8.13 2dn0A4 GLY 76 HA2 0.01 0.03 0.20 -0.51 4.01 3.74 2dn0A4 GLY 76 HA3 0.01 0.22 0.57 -0.51 4.01 4.29