============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 15 0.840 -8.220 -5.569 -4.934 -99.200 -91.000 TRP 28 1.040 -3.483 13.574 0.844 -99.200 -91.000 TRP6 28 1.020 -2.001 11.947 -0.005 -99.200 -91.000 TRP 30 1.040 -0.132 12.706 5.074 -99.200 -91.000 TRP6 30 1.020 1.491 13.166 6.724 -99.200 -91.000 HIS 48 0.900 5.588 -2.572 6.545 -99.200 -91.000 TRP 51 1.040 2.222 1.588 9.626 -99.200 -91.000 TRP6 51 1.020 2.364 3.905 9.209 -99.200 -91.000 TRP 56 1.040 3.145 9.329 -3.419 -99.200 -91.000 TRP6 56 1.020 0.848 9.032 -3.870 -99.200 -91.000 TYR 64 0.840 1.745 8.140 2.093 -99.200 -91.000 PHE 72 1.000 -8.522 0.774 5.284 -99.200 -91.000 TYR 80 0.840 -4.656 -1.791 -9.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dk3A4 GLY 1 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 2dk3A4 GLY 1 HA3 0.00 -0.07 0.13 -0.51 4.01 3.57 2dk3A4 SER 2 H 0.00 0.10 0.08 -0.55 8.46 8.09 2dk3A4 SER 2 HA 0.00 -0.00 0.33 -0.75 4.49 4.06 2dk3A4 SER 2 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 2dk3A4 SER 2 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 2dk3A4 SER 3 H 0.00 0.13 0.11 -0.55 8.46 8.16 2dk3A4 SER 3 HA 0.00 0.03 0.52 -0.75 4.49 4.29 2dk3A4 SER 3 HB2 0.00 0.28 -0.28 -0.04 3.95 3.91 2dk3A4 SER 3 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.82 2dk3A4 GLY 4 H 0.00 0.16 0.09 -0.55 8.43 8.14 2dk3A4 GLY 4 HA2 0.00 0.09 0.67 -0.51 4.01 4.26 2dk3A4 GLY 4 HA3 0.00 0.01 0.31 -0.51 4.01 3.83 2dk3A4 SER 5 H 0.00 0.20 0.17 -0.55 8.46 8.29 2dk3A4 SER 5 HA 0.01 0.12 0.86 -0.75 4.49 4.72 2dk3A4 SER 5 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 2dk3A4 SER 5 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2dk3A4 SER 6 H 0.01 0.16 0.10 -0.55 8.46 8.18 2dk3A4 SER 6 HA 0.01 0.06 0.44 -0.75 4.49 4.24 2dk3A4 SER 6 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 2dk3A4 SER 6 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2dk3A4 GLY 7 H 0.01 0.08 0.14 -0.55 8.43 8.11 2dk3A4 GLY 7 HA2 0.01 0.09 0.51 -0.51 4.01 4.11 2dk3A4 GLY 7 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2dk3A4 VAL 8 H 0.02 0.25 0.22 -0.55 8.24 8.17 2dk3A4 VAL 8 HA 0.02 0.09 0.87 -0.75 4.13 4.36 2dk3A4 VAL 8 HB 0.02 0.02 -0.18 -0.04 2.12 1.94 2dk3A4 VAL 8 HG13 0.02 0.04 0.01 -0.04 0.97 0.99 2dk3A4 VAL 8 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.89 2dk3A4 ARG 9 H 0.04 0.11 0.10 -0.55 8.46 8.16 2dk3A4 ARG 9 HA 0.04 0.02 0.35 -0.75 4.34 3.99 2dk3A4 ARG 9 HB2 0.16 -0.15 0.20 -0.04 1.90 2.07 2dk3A4 ARG 9 HB3 0.08 0.06 0.14 -0.04 1.80 2.04 2dk3A4 ARG 9 HG2 0.06 -0.01 0.01 -0.04 1.67 1.68 2dk3A4 ARG 9 HG3 0.10 0.02 -0.15 -0.04 1.67 1.60 2dk3A4 ARG 9 HD2 0.08 -0.01 0.02 -0.04 3.22 3.26 2dk3A4 ARG 9 HD3 0.06 0.02 0.04 -0.04 3.22 3.29 2dk3A4 SER 10 H 0.12 0.09 0.18 -0.55 8.46 8.30 2dk3A4 SER 10 HA 0.10 -0.05 0.37 -0.75 4.49 4.15 2dk3A4 SER 10 HB2 0.15 -0.02 -0.04 -0.04 3.95 4.00 2dk3A4 SER 10 HB3 0.07 0.33 -0.12 -0.04 3.93 4.17 2dk3A4 GLN 11 H -0.06 0.00 -0.06 -0.55 8.47 7.80 2dk3A4 GLN 11 HA 0.04 0.26 0.50 -0.75 4.36 4.41 2dk3A4 GLN 11 HB2 0.06 0.05 -0.01 -0.04 2.15 2.21 2dk3A4 GLN 11 HB3 0.02 0.16 0.08 -0.04 2.02 2.24 2dk3A4 GLN 11 HG2 -0.04 0.00 0.08 -0.04 2.40 2.40 2dk3A4 GLN 11 HG3 -0.12 -0.29 0.17 -0.04 2.39 2.11 2dk3A4 GLN 11 HE21 -0.09 -0.07 0.04 -0.04 6.97 6.81 2dk3A4 GLN 11 HE22 -0.05 0.05 0.02 -0.04 7.69 7.67 2dk3A4 VAL 12 H -0.14 0.04 0.05 -0.55 8.24 7.64 2dk3A4 VAL 12 HA 0.17 0.20 0.52 -0.75 4.13 4.27 2dk3A4 VAL 12 HB -0.16 0.04 0.14 -0.04 2.12 2.09 2dk3A4 VAL 12 HG13 -0.39 -0.01 -0.00 -0.04 0.97 0.53 2dk3A4 VAL 12 HG23 -0.08 -0.01 -0.01 -0.04 0.95 0.80 2dk3A4 LEU 13 H -0.05 0.00 -0.36 -0.55 8.37 7.41 2dk3A4 LEU 13 HA 0.05 0.02 0.34 -0.75 4.35 4.01 2dk3A4 LEU 13 HB2 0.06 0.19 0.01 -0.04 1.64 1.86 2dk3A4 LEU 13 HB3 0.07 0.04 0.08 -0.04 1.64 1.79 2dk3A4 LEU 13 HG 0.16 -0.18 0.07 -0.04 1.64 1.65 2dk3A4 LEU 13 HD13 0.26 0.01 0.09 -0.04 0.93 1.26 2dk3A4 LEU 13 HD23 0.22 -0.02 0.09 -0.04 0.89 1.14 2dk3A4 LYS 14 H 0.04 0.16 -0.99 -0.55 8.42 7.08 2dk3A4 LYS 14 HA -0.07 0.11 0.54 -0.75 4.32 4.15 2dk3A4 LYS 14 HB2 -0.35 0.12 0.07 -0.04 1.87 1.67 2dk3A4 LYS 14 HB3 -0.24 -0.03 0.08 -0.04 1.79 1.56 2dk3A4 LYS 14 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.34 2dk3A4 LYS 14 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 2dk3A4 LYS 14 HD2 -0.00 0.03 0.08 -0.04 1.69 1.75 2dk3A4 LYS 14 HD3 -0.00 0.14 0.20 -0.04 1.68 1.97 2dk3A4 LYS 14 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.91 2dk3A4 LYS 14 HE3 -0.14 -0.02 0.03 -0.04 2.99 2.83 2dk3A4 TYR 15 H 0.19 0.39 -0.11 -0.55 8.29 8.20 2dk3A4 TYR 15 HA 0.04 0.18 0.73 -0.75 4.56 4.75 2dk3A4 TYR 15 HB2 -0.03 -0.01 0.10 -0.04 3.06 3.08 2dk3A4 TYR 15 HB3 0.08 -0.04 0.12 -0.04 2.98 3.09 2dk3A4 TYR 15 HD2 0.07 -0.04 0.19 -0.04 7.15 7.32 2dk3A4 TYR 15 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 2dk3A4 MET 16 H 0.07 0.20 -0.23 -0.55 8.47 7.96 2dk3A4 MET 16 HA -0.02 -0.01 0.32 -0.75 4.52 4.06 2dk3A4 MET 16 HB2 0.03 0.16 0.18 -0.04 2.15 2.47 2dk3A4 MET 16 HB3 0.01 -0.09 0.07 -0.04 2.03 1.97 2dk3A4 MET 16 HG2 0.03 0.15 -0.17 -0.04 2.63 2.59 2dk3A4 MET 16 HG3 0.03 -0.08 -0.07 -0.04 2.56 2.40 2dk3A4 MET 16 HE3 -0.05 0.09 -0.25 -0.04 2.10 1.85 2dk3A4 VAL 17 H 0.00 0.35 0.43 -0.55 8.24 8.47 2dk3A4 VAL 17 HA 0.02 0.15 0.82 -0.75 4.13 4.37 2dk3A4 VAL 17 HB 0.03 0.03 -0.10 -0.04 2.12 2.04 2dk3A4 VAL 17 HG13 0.02 0.00 -0.29 -0.04 0.97 0.66 2dk3A4 VAL 17 HG23 0.07 -0.02 -0.02 -0.04 0.95 0.94 2dk3A4 PRO 18 HA -0.01 -0.08 -0.17 -0.51 4.44 3.66 2dk3A4 PRO 18 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 2dk3A4 PRO 18 HB3 0.02 -0.02 -0.73 -0.04 2.02 1.24 2dk3A4 PRO 18 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 2dk3A4 PRO 18 HG3 0.02 -0.01 -0.04 -0.04 2.03 1.96 2dk3A4 PRO 18 HD2 0.02 0.13 0.07 -0.04 3.68 3.86 2dk3A4 PRO 18 HD3 0.03 0.07 -0.17 -0.04 3.65 3.54 2dk3A4 GLY 19 H -0.03 0.40 0.26 -0.55 8.43 8.51 2dk3A4 GLY 19 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 2dk3A4 GLY 19 HA3 0.02 0.14 0.83 -0.51 4.01 4.49 2dk3A4 ALA 20 H -0.02 0.27 0.13 -0.55 8.40 8.23 2dk3A4 ALA 20 HA 0.17 0.16 0.70 -0.75 4.34 4.61 2dk3A4 ALA 20 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 2dk3A4 ARG 21 H -0.48 0.12 0.17 -0.55 8.46 7.72 2dk3A4 ARG 21 HA -0.15 0.29 1.00 -0.75 4.34 4.73 2dk3A4 ARG 21 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.83 2dk3A4 ARG 21 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 2dk3A4 ARG 21 HG2 0.16 -0.05 -0.09 -0.04 1.67 1.65 2dk3A4 ARG 21 HG3 0.17 0.01 -0.03 -0.04 1.67 1.78 2dk3A4 ARG 21 HD2 -0.02 0.11 -0.01 -0.04 3.22 3.26 2dk3A4 ARG 21 HD3 0.04 0.00 -0.07 -0.04 3.22 3.15 2dk3A4 VAL 22 H -0.20 0.56 0.15 -0.55 8.24 8.20 2dk3A4 VAL 22 HA -0.19 0.17 0.79 -0.75 4.13 4.14 2dk3A4 VAL 22 HB -0.15 0.05 0.08 -0.04 2.12 2.07 2dk3A4 VAL 22 HG13 -0.22 0.01 -0.35 -0.04 0.97 0.37 2dk3A4 VAL 22 HG23 -0.38 -0.06 -0.31 -0.04 0.95 0.16 2dk3A4 ILE 23 H -0.05 0.70 0.15 -0.55 8.25 8.50 2dk3A4 ILE 23 HA 0.18 0.01 0.77 -0.75 4.18 4.40 2dk3A4 ILE 23 HB -0.04 0.03 0.14 -0.04 1.89 1.98 2dk3A4 ILE 23 HG12 -0.04 0.11 -0.36 -0.04 1.49 1.16 2dk3A4 ILE 23 HG13 -0.03 -0.03 -0.34 -0.04 1.21 0.77 2dk3A4 ILE 23 HG23 -0.00 -0.04 -0.18 -0.04 0.93 0.66 2dk3A4 ILE 23 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 2dk3A4 ARG 24 H -0.15 0.10 0.14 -0.55 8.46 8.00 2dk3A4 ARG 24 HA 0.21 0.04 0.45 -0.75 4.34 4.29 2dk3A4 ARG 24 HB2 -0.80 0.12 0.06 -0.04 1.90 1.24 2dk3A4 ARG 24 HB3 -2.28 -0.09 0.12 -0.04 1.80 -0.49 2dk3A4 ARG 24 HG2 -0.67 -0.05 0.11 -0.04 1.67 1.02 2dk3A4 ARG 24 HG3 -0.35 0.03 0.07 -0.04 1.67 1.38 2dk3A4 ARG 24 HD2 -1.33 -0.03 -0.01 -0.04 3.22 1.82 2dk3A4 ARG 24 HD3 -0.48 -0.02 0.01 -0.04 3.22 2.68 2dk3A4 GLY 25 H 0.39 0.55 0.27 -0.55 8.43 9.09 2dk3A4 GLY 25 HA2 0.07 0.20 0.70 -0.51 4.01 4.47 2dk3A4 GLY 25 HA3 0.16 0.03 0.18 -0.51 4.01 3.87 2dk3A4 LEU 26 H 0.12 0.18 0.15 -0.55 8.37 8.27 2dk3A4 LEU 26 HA 0.10 0.18 0.57 -0.75 4.35 4.44 2dk3A4 LEU 26 HB2 0.09 -0.02 0.11 -0.04 1.64 1.78 2dk3A4 LEU 26 HB3 0.06 0.04 0.08 -0.04 1.64 1.78 2dk3A4 LEU 26 HG 0.05 -0.03 0.04 -0.04 1.64 1.65 2dk3A4 LEU 26 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 2dk3A4 LEU 26 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 2dk3A4 ASP 27 H 0.17 0.20 -0.09 -0.55 8.40 8.13 2dk3A4 ASP 27 HA 0.08 0.20 0.53 -0.75 4.63 4.68 2dk3A4 ASP 27 HB2 0.14 0.07 -0.43 -0.04 2.71 2.45 2dk3A4 ASP 27 HB3 0.05 -0.01 0.03 -0.04 2.70 2.73 2dk3A4 TRP 28 H 0.31 0.31 -1.03 -0.55 7.97 7.02 2dk3A4 TRP 28 HA 0.25 0.02 0.59 -0.75 4.62 4.73 2dk3A4 TRP 28 HB2 0.11 0.03 0.05 -0.04 3.23 3.39 2dk3A4 TRP 28 HB3 0.07 0.10 0.16 -0.04 3.23 3.52 2dk3A4 TRP 28 HD1 0.07 0.14 0.01 -0.04 7.22 7.40 2dk3A4 TRP 28 HE1 0.08 0.10 -0.52 -0.04 10.20 9.82 2dk3A4 TRP 28 HE3 0.18 0.08 0.06 -0.04 7.59 7.86 2dk3A4 TRP 28 HZ2 -0.22 -0.09 0.11 -0.04 7.44 7.20 2dk3A4 TRP 28 HZ3 0.08 -0.01 -0.10 -0.04 7.13 7.06 2dk3A4 TRP 28 HH2 -0.67 -0.03 -0.02 -0.04 7.19 6.43 2dk3A4 LYS 29 H -0.29 0.35 0.08 -0.55 8.42 8.00 2dk3A4 LYS 29 HA -0.19 0.19 0.58 -0.75 4.32 4.14 2dk3A4 LYS 29 HB2 -0.45 0.00 0.18 -0.04 1.87 1.56 2dk3A4 LYS 29 HB3 -0.28 0.01 0.01 -0.04 1.79 1.49 2dk3A4 LYS 29 HG2 -0.49 -0.01 0.04 -0.04 1.46 0.96 2dk3A4 LYS 29 HG3 -0.96 -0.02 0.05 -0.04 1.46 0.49 2dk3A4 LYS 29 HD2 -2.93 -0.02 -0.25 -0.04 1.69 -1.54 2dk3A4 LYS 29 HD3 -0.96 0.01 0.07 -0.04 1.68 0.76 2dk3A4 LYS 29 HE2 -0.69 -0.02 0.00 -0.04 2.99 2.24 2dk3A4 LYS 29 HE3 -1.78 -0.01 -0.01 -0.04 2.99 1.15 2dk3A4 TRP 30 H -0.57 0.08 -0.80 -0.55 7.97 6.14 2dk3A4 TRP 30 HA -0.18 0.22 0.86 -0.75 4.62 4.77 2dk3A4 TRP 30 HB2 -1.18 0.03 -0.02 -0.04 3.23 2.01 2dk3A4 TRP 30 HB3 -0.31 -0.07 0.12 -0.04 3.23 2.93 2dk3A4 TRP 30 HD1 -1.06 -0.03 -0.03 -0.04 7.22 6.06 2dk3A4 TRP 30 HE1 -0.18 -0.03 0.01 -0.04 10.20 9.96 2dk3A4 TRP 30 HE3 -0.14 -0.01 0.01 -0.04 7.59 7.41 2dk3A4 TRP 30 HZ2 -0.09 -0.03 0.00 -0.04 7.44 7.28 2dk3A4 TRP 30 HZ3 -0.08 0.01 -0.01 -0.04 7.13 7.01 2dk3A4 TRP 30 HH2 -0.07 0.00 -0.01 -0.04 7.19 7.07 2dk3A4 ARG 31 H 0.28 0.09 0.07 -0.55 8.46 8.35 2dk3A4 ARG 31 HA 0.29 0.26 0.75 -0.75 4.34 4.88 2dk3A4 ARG 31 HB2 0.14 0.04 -0.07 -0.04 1.90 1.97 2dk3A4 ARG 31 HB3 0.12 -0.04 0.11 -0.04 1.80 1.95 2dk3A4 ARG 31 HG2 0.09 0.04 -0.04 -0.04 1.67 1.72 2dk3A4 ARG 31 HG3 0.12 0.04 -0.22 -0.04 1.67 1.57 2dk3A4 ARG 31 HD2 0.19 -0.08 0.03 -0.04 3.22 3.31 2dk3A4 ARG 31 HD3 0.11 0.05 -0.03 -0.04 3.22 3.30 2dk3A4 ASP 32 H 0.13 0.18 0.05 -0.55 8.40 8.21 2dk3A4 ASP 32 HA 0.04 0.03 0.37 -0.75 4.63 4.30 2dk3A4 ASP 32 HB2 -0.03 -0.02 -0.06 -0.04 2.71 2.56 2dk3A4 ASP 32 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 2dk3A4 GLN 33 H 0.22 0.35 0.35 -0.55 8.47 8.84 2dk3A4 GLN 33 HA -0.05 0.20 0.59 -0.75 4.36 4.35 2dk3A4 GLN 33 HB2 -0.09 -0.07 0.07 -0.04 2.15 2.02 2dk3A4 GLN 33 HB3 -0.14 0.06 -0.05 -0.04 2.02 1.85 2dk3A4 GLN 33 HG2 0.16 0.21 -0.05 -0.04 2.40 2.68 2dk3A4 GLN 33 HG3 -0.11 -0.01 -0.05 -0.04 2.39 2.18 2dk3A4 GLN 33 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.86 2dk3A4 GLN 33 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 2dk3A4 ASP 34 H -0.61 0.05 0.05 -0.55 8.40 7.34 2dk3A4 ASP 34 HA -0.77 -0.01 0.33 -0.75 4.63 3.43 2dk3A4 ASP 34 HB2 -0.07 0.03 -0.14 -0.04 2.71 2.49 2dk3A4 ASP 34 HB3 -2.21 -0.04 0.04 -0.04 2.70 0.45 2dk3A4 GLY 35 H -0.19 -0.06 -0.48 -0.55 8.43 7.15 2dk3A4 GLY 35 HA2 -0.04 0.06 0.17 -0.51 4.01 3.70 2dk3A4 GLY 35 HA3 -0.01 0.19 0.67 -0.51 4.01 4.35 2dk3A4 SER 36 H -0.02 0.18 0.08 -0.55 8.46 8.15 2dk3A4 SER 36 HA -0.04 0.03 0.57 -0.75 4.49 4.30 2dk3A4 SER 36 HB2 -0.01 0.03 0.07 -0.04 3.95 3.99 2dk3A4 SER 36 HB3 -0.02 0.03 -0.00 -0.04 3.93 3.90 2dk3A4 PRO 37 HA -0.03 0.00 0.34 -0.51 4.44 4.24 2dk3A4 PRO 37 HB2 -0.02 0.08 0.04 -0.04 2.28 2.33 2dk3A4 PRO 37 HB3 -0.02 0.00 0.11 -0.04 2.02 2.08 2dk3A4 PRO 37 HG2 -0.01 0.10 -0.05 -0.04 2.03 2.03 2dk3A4 PRO 37 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dk3A4 PRO 37 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 2dk3A4 PRO 37 HD3 -0.01 0.06 0.18 -0.04 3.65 3.85 2dk3A4 GLN 38 H -0.05 0.05 0.13 -0.55 8.47 8.05 2dk3A4 GLN 38 HA -0.11 -0.05 0.41 -0.75 4.36 3.86 2dk3A4 GLN 38 HB2 -0.06 -0.02 0.17 -0.04 2.15 2.21 2dk3A4 GLN 38 HB3 -0.09 0.08 0.06 -0.04 2.02 2.04 2dk3A4 GLN 38 HG2 -0.07 -0.07 0.13 -0.04 2.40 2.35 2dk3A4 GLN 38 HG3 -0.08 0.03 0.07 -0.04 2.39 2.36 2dk3A4 GLN 38 HE21 -0.10 0.00 0.03 -0.04 6.97 6.86 2dk3A4 GLN 38 HE22 -0.21 -0.01 0.00 -0.04 7.69 7.43 2dk3A4 GLY 39 H -0.09 0.02 0.18 -0.55 8.43 8.00 2dk3A4 GLY 39 HA2 -0.01 0.21 0.90 -0.51 4.01 4.60 2dk3A4 GLY 39 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 2dk3A4 GLU 40 H 0.08 0.25 0.19 -0.55 8.60 8.57 2dk3A4 GLU 40 HA 0.14 0.09 0.92 -0.75 4.29 4.69 2dk3A4 GLU 40 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 2dk3A4 GLU 40 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 2dk3A4 GLU 40 HG2 0.01 -0.00 -0.07 -0.04 2.34 2.23 2dk3A4 GLU 40 HG3 0.01 -0.06 -0.66 -0.04 2.34 1.59 2dk3A4 GLY 41 H 0.12 0.62 0.38 -0.55 8.43 9.01 2dk3A4 GLY 41 HA2 0.08 0.12 0.87 -0.51 4.01 4.57 2dk3A4 GLY 41 HA3 -0.94 -0.07 0.28 -0.51 4.01 2.77 2dk3A4 THR 42 H -0.50 0.12 -0.11 -0.55 8.28 7.24 2dk3A4 THR 42 HA -0.19 0.21 0.91 -0.75 4.39 4.57 2dk3A4 THR 42 HB -0.10 0.03 0.07 -0.04 4.32 4.27 2dk3A4 THR 42 HG23 -0.06 0.06 -0.18 -0.04 1.22 1.00 2dk3A4 VAL 43 H -0.21 0.27 0.03 -0.55 8.24 7.78 2dk3A4 VAL 43 HA -0.19 -0.04 0.51 -0.75 4.13 3.66 2dk3A4 VAL 43 HB -0.10 0.15 0.17 -0.04 2.12 2.30 2dk3A4 VAL 43 HG13 -0.04 -0.05 -0.30 -0.04 0.97 0.54 2dk3A4 VAL 43 HG23 -0.16 -0.03 -0.13 -0.04 0.95 0.59 2dk3A4 THR 44 H -0.06 0.49 0.35 -0.55 8.28 8.51 2dk3A4 THR 44 HA -0.03 0.21 0.88 -0.75 4.39 4.70 2dk3A4 THR 44 HB -0.04 0.08 -0.04 -0.04 4.32 4.28 2dk3A4 THR 44 HG23 -0.01 -0.02 -0.28 -0.04 1.22 0.86 2dk3A4 GLY 45 H 0.00 0.28 0.22 -0.55 8.43 8.39 2dk3A4 GLY 45 HA2 0.05 0.27 0.93 -0.51 4.01 4.75 2dk3A4 GLY 45 HA3 0.08 -0.07 0.30 -0.51 4.01 3.82 2dk3A4 GLU 46 H 0.10 0.17 0.15 -0.55 8.60 8.47 2dk3A4 GLU 46 HA 0.05 0.21 0.71 -0.75 4.29 4.50 2dk3A4 GLU 46 HB2 0.08 -0.05 0.16 -0.04 2.09 2.24 2dk3A4 GLU 46 HB3 0.07 0.10 -0.04 -0.04 1.99 2.07 2dk3A4 GLU 46 HG2 0.03 0.09 0.07 -0.04 2.34 2.49 2dk3A4 GLU 46 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 2dk3A4 LEU 47 H 0.04 0.38 0.16 -0.55 8.37 8.39 2dk3A4 LEU 47 HA -0.04 -0.02 -0.05 -0.75 4.35 3.48 2dk3A4 LEU 47 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 2dk3A4 LEU 47 HB3 0.03 0.16 0.18 -0.04 1.64 1.98 2dk3A4 LEU 47 HG 0.01 -0.20 -0.37 -0.04 1.64 1.03 2dk3A4 LEU 47 HD13 -0.03 -0.03 -0.24 -0.04 0.93 0.59 2dk3A4 LEU 47 HD23 0.05 0.04 -0.00 -0.04 0.89 0.93 2dk3A4 HIS 48 H -0.38 0.70 0.30 -0.55 8.41 8.49 2dk3A4 HIS 48 HA 0.08 0.17 0.99 -0.75 4.63 5.11 2dk3A4 HIS 48 HB2 0.07 -0.02 0.03 -0.04 3.26 3.31 2dk3A4 HIS 48 HB3 0.06 0.09 0.07 -0.04 3.20 3.38 2dk3A4 HIS 48 HD2 0.07 0.10 0.13 -0.04 6.97 7.23 2dk3A4 HIS 48 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 2dk3A4 ASN 49 H 0.14 0.26 0.13 -0.55 8.53 8.51 2dk3A4 ASN 49 HA 0.11 0.07 0.30 -0.75 4.76 4.49 2dk3A4 ASN 49 HB2 0.28 0.14 -0.27 -0.04 2.88 2.98 2dk3A4 ASN 49 HB3 0.20 0.02 0.20 -0.04 2.79 3.17 2dk3A4 ASN 49 HD21 0.18 -0.06 -0.20 -0.04 7.03 6.91 2dk3A4 ASN 49 HD22 0.08 0.04 -0.02 -0.04 7.74 7.80 2dk3A4 GLY 50 H 0.06 0.06 -0.69 -0.55 8.43 7.32 2dk3A4 GLY 50 HA2 -0.06 0.07 0.04 -0.51 4.01 3.56 2dk3A4 GLY 50 HA3 -0.09 0.09 0.51 -0.51 4.01 4.01 2dk3A4 TRP 51 H -0.03 0.11 -0.29 -0.55 7.97 7.21 2dk3A4 TRP 51 HA -0.09 0.14 0.77 -0.75 4.62 4.69 2dk3A4 TRP 51 HB2 -0.33 0.26 0.04 -0.04 3.23 3.16 2dk3A4 TRP 51 HB3 -0.21 -0.05 -0.08 -0.04 3.23 2.85 2dk3A4 TRP 51 HD1 -0.00 0.16 -0.33 -0.04 7.22 7.01 2dk3A4 TRP 51 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 2dk3A4 TRP 51 HE3 -0.02 -0.09 -0.40 -0.04 7.59 7.04 2dk3A4 TRP 51 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2dk3A4 TRP 51 HZ3 -0.06 0.31 -0.26 -0.04 7.13 7.08 2dk3A4 TRP 51 HH2 0.03 0.02 -0.02 -0.04 7.19 7.18 2dk3A4 ILE 52 H 0.03 0.35 0.15 -0.55 8.25 8.23 2dk3A4 ILE 52 HA -0.00 0.21 0.70 -0.75 4.18 4.34 2dk3A4 ILE 52 HB 0.01 -0.00 -0.05 -0.04 1.89 1.80 2dk3A4 ILE 52 HG12 0.02 0.07 -0.11 -0.04 1.49 1.44 2dk3A4 ILE 52 HG13 -0.01 0.03 -0.13 -0.04 1.21 1.07 2dk3A4 ILE 52 HG23 0.02 -0.01 -0.00 -0.04 0.93 0.89 2dk3A4 ILE 52 HD13 -0.02 -0.02 -0.43 -0.04 0.88 0.37 2dk3A4 ASP 53 H 0.09 0.15 -0.00 -0.55 8.40 8.09 2dk3A4 ASP 53 HA 0.16 0.31 0.67 -0.75 4.63 5.02 2dk3A4 ASP 53 HB2 0.08 -0.03 -0.03 -0.04 2.71 2.69 2dk3A4 ASP 53 HB3 0.07 0.02 -0.15 -0.04 2.70 2.61 2dk3A4 VAL 54 H 0.09 0.44 0.23 -0.55 8.24 8.45 2dk3A4 VAL 54 HA -0.18 0.00 0.82 -0.75 4.13 4.01 2dk3A4 VAL 54 HB -0.30 0.03 -0.28 -0.04 2.12 1.53 2dk3A4 VAL 54 HG13 -0.44 0.02 0.00 -0.04 0.97 0.51 2dk3A4 VAL 54 HG23 -0.99 0.05 -0.44 -0.04 0.95 -0.48 2dk3A4 THR 55 H -0.19 0.47 0.08 -0.55 8.28 8.09 2dk3A4 THR 55 HA -0.00 0.08 0.78 -0.75 4.39 4.49 2dk3A4 THR 55 HB -0.04 0.11 0.16 -0.04 4.32 4.50 2dk3A4 THR 55 HG23 0.04 0.04 -0.12 -0.04 1.22 1.13 2dk3A4 TRP 56 H 0.11 0.30 0.01 -0.55 7.97 7.84 2dk3A4 TRP 56 HA 0.01 -0.03 0.44 -0.75 4.62 4.29 2dk3A4 TRP 56 HB2 0.05 0.04 -0.00 -0.04 3.23 3.27 2dk3A4 TRP 56 HB3 0.03 0.10 0.18 -0.04 3.23 3.50 2dk3A4 TRP 56 HD1 0.10 0.39 0.10 -0.04 7.22 7.77 2dk3A4 TRP 56 HE1 0.11 0.02 -0.05 -0.04 10.20 10.23 2dk3A4 TRP 56 HE3 -0.02 0.15 -0.15 -0.04 7.59 7.53 2dk3A4 TRP 56 HZ2 -0.15 0.02 -0.13 -0.04 7.44 7.13 2dk3A4 TRP 56 HZ3 -0.12 0.01 -0.05 -0.04 7.13 6.94 2dk3A4 TRP 56 HH2 -0.12 -0.05 -0.19 -0.04 7.19 6.79 2dk3A4 ASP 57 H 0.25 0.18 0.23 -0.55 8.40 8.52 2dk3A4 ASP 57 HA 0.09 0.10 0.40 -0.75 4.63 4.47 2dk3A4 ASP 57 HB2 0.08 0.02 0.16 -0.04 2.71 2.94 2dk3A4 ASP 57 HB3 0.11 0.02 0.15 -0.04 2.70 2.93 2dk3A4 ALA 58 H 0.18 0.18 -0.08 -0.55 8.40 8.13 2dk3A4 ALA 58 HA 0.06 0.01 0.35 -0.75 4.34 4.00 2dk3A4 ALA 58 HB3 0.06 0.07 -0.01 -0.04 1.41 1.49 2dk3A4 GLY 59 H 0.17 0.03 -0.54 -0.55 8.43 7.54 2dk3A4 GLY 59 HA2 0.09 -0.00 0.24 -0.51 4.01 3.82 2dk3A4 GLY 59 HA3 0.07 0.21 0.92 -0.51 4.01 4.69 2dk3A4 GLY 60 H 0.14 0.15 -0.04 -0.55 8.43 8.14 2dk3A4 GLY 60 HA2 0.09 0.00 0.36 -0.51 4.01 3.95 2dk3A4 GLY 60 HA3 0.12 0.16 0.56 -0.51 4.01 4.34 2dk3A4 SER 61 H 0.08 0.14 0.15 -0.55 8.46 8.29 2dk3A4 SER 61 HA 0.16 0.36 0.91 -0.75 4.49 5.17 2dk3A4 SER 61 HB2 0.04 -0.08 -0.18 -0.04 3.95 3.70 2dk3A4 SER 61 HB3 0.05 -0.01 0.03 -0.04 3.93 3.96 2dk3A4 ASN 62 H 0.19 0.30 0.27 -0.55 8.53 8.74 2dk3A4 ASN 62 HA 0.03 0.08 0.46 -0.75 4.76 4.57 2dk3A4 ASN 62 HB2 -0.01 0.14 -0.42 -0.04 2.88 2.55 2dk3A4 ASN 62 HB3 -0.17 -0.01 -0.16 -0.04 2.79 2.40 2dk3A4 ASN 62 HD21 -0.39 -0.02 -0.07 -0.04 7.03 6.52 2dk3A4 ASN 62 HD22 -0.27 -0.00 0.00 -0.04 7.74 7.43 2dk3A4 SER 63 H 0.00 0.18 0.10 -0.55 8.46 8.19 2dk3A4 SER 63 HA 0.27 0.20 0.59 -0.75 4.49 4.80 2dk3A4 SER 63 HB2 0.19 0.02 -0.01 -0.04 3.95 4.11 2dk3A4 SER 63 HB3 0.44 -0.00 -0.19 -0.04 3.93 4.13 2dk3A4 TYR 64 H 0.39 0.55 0.28 -0.55 8.29 8.96 2dk3A4 TYR 64 HA 0.13 0.20 0.94 -0.75 4.56 5.07 2dk3A4 TYR 64 HB2 0.08 0.01 0.02 -0.04 3.06 3.13 2dk3A4 TYR 64 HB3 0.08 -0.03 -0.06 -0.04 2.98 2.93 2dk3A4 TYR 64 HD2 0.04 0.05 -0.10 -0.04 7.15 7.10 2dk3A4 TYR 64 HE2 -0.29 0.02 -0.07 -0.04 6.85 6.47 2dk3A4 ARG 65 H -0.16 0.19 0.16 -0.55 8.46 8.10 2dk3A4 ARG 65 HA -1.41 0.13 0.62 -0.75 4.34 2.92 2dk3A4 ARG 65 HB2 -0.20 0.03 0.25 -0.04 1.90 1.94 2dk3A4 ARG 65 HB3 -0.36 -0.01 0.15 -0.04 1.80 1.55 2dk3A4 ARG 65 HG2 -1.09 0.01 0.12 -0.04 1.67 0.66 2dk3A4 ARG 65 HG3 -0.47 0.06 0.08 -0.04 1.67 1.30 2dk3A4 ARG 65 HD2 -0.16 -0.10 0.03 -0.04 3.22 2.95 2dk3A4 ARG 65 HD3 0.04 0.06 0.01 -0.04 3.22 3.30 2dk3A4 MET 66 H -0.52 0.43 0.33 -0.55 8.47 8.16 2dk3A4 MET 66 HA 0.03 0.12 1.02 -0.75 4.52 4.94 2dk3A4 MET 66 HB2 -0.06 -0.01 0.01 -0.04 2.15 2.05 2dk3A4 MET 66 HB3 0.13 0.00 0.18 -0.04 2.03 2.30 2dk3A4 MET 66 HG2 0.06 0.01 -0.26 -0.04 2.63 2.40 2dk3A4 MET 66 HG3 0.06 0.03 -0.07 -0.04 2.56 2.54 2dk3A4 MET 66 HE3 0.04 -0.02 -0.12 -0.04 2.10 1.96 2dk3A4 GLY 67 H -0.40 0.11 -0.02 -0.55 8.43 7.58 2dk3A4 GLY 67 HA2 -0.52 -0.02 0.26 -0.51 4.01 3.22 2dk3A4 GLY 67 HA3 -0.20 0.25 0.68 -0.51 4.01 4.22 2dk3A4 ALA 68 H -0.41 0.23 0.28 -0.55 8.40 7.95 2dk3A4 ALA 68 HA -0.03 0.22 0.46 -0.75 4.34 4.24 2dk3A4 ALA 68 HB3 -0.22 0.03 0.15 -0.04 1.41 1.33 2dk3A4 GLU 69 H -0.21 -0.09 -0.23 -0.55 8.60 7.52 2dk3A4 GLU 69 HA -0.04 0.30 0.89 -0.75 4.29 4.69 2dk3A4 GLU 69 HB2 -0.07 -0.06 0.04 -0.04 2.09 1.95 2dk3A4 GLU 69 HB3 -0.03 0.06 0.16 -0.04 1.99 2.14 2dk3A4 GLU 69 HG2 0.06 0.12 -0.09 -0.04 2.34 2.38 2dk3A4 GLU 69 HG3 0.07 -0.11 -0.16 -0.04 2.34 2.10 2dk3A4 GLY 70 H -0.19 0.53 -0.39 -0.55 8.43 7.83 2dk3A4 GLY 70 HA2 -0.28 0.01 0.27 -0.51 4.01 3.51 2dk3A4 GLY 70 HA3 -0.14 0.14 0.43 -0.51 4.01 3.93 2dk3A4 LYS 71 H -0.33 -0.12 -0.29 -0.55 8.42 7.14 2dk3A4 LYS 71 HA -0.17 0.21 0.84 -0.75 4.32 4.44 2dk3A4 LYS 71 HB2 -0.14 -0.13 -0.01 -0.04 1.87 1.55 2dk3A4 LYS 71 HB3 -0.06 0.04 -0.07 -0.04 1.79 1.66 2dk3A4 LYS 71 HG2 -0.10 0.17 -0.59 -0.04 1.46 0.90 2dk3A4 LYS 71 HG3 -0.06 -0.00 -0.10 -0.04 1.46 1.25 2dk3A4 LYS 71 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.55 2dk3A4 LYS 71 HD3 -0.06 0.11 0.07 -0.04 1.68 1.76 2dk3A4 LYS 71 HE2 -0.05 0.09 -0.04 -0.04 2.99 2.96 2dk3A4 LYS 71 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2dk3A4 PHE 72 H -0.03 0.22 0.01 -0.55 8.34 7.99 2dk3A4 PHE 72 HA -0.02 0.08 0.81 -0.75 4.62 4.74 2dk3A4 PHE 72 HB2 0.02 -0.02 0.20 -0.04 3.15 3.30 2dk3A4 PHE 72 HB3 0.02 0.18 0.09 -0.04 3.06 3.31 2dk3A4 PHE 72 HD2 -0.01 0.03 0.01 -0.04 7.28 7.27 2dk3A4 PHE 72 HE2 -0.01 0.11 0.04 -0.04 7.38 7.48 2dk3A4 PHE 72 HZ -0.01 -0.04 0.06 -0.04 7.32 7.29 2dk3A4 ASP 73 H 0.12 0.80 0.35 -0.55 8.40 9.11 2dk3A4 ASP 73 HA 0.26 -0.02 0.39 -0.75 4.63 4.51 2dk3A4 ASP 73 HB2 0.25 -0.02 0.04 -0.04 2.71 2.95 2dk3A4 ASP 73 HB3 0.41 -0.05 -0.04 -0.04 2.70 2.98 2dk3A4 LEU 74 H 0.19 0.07 -0.04 -0.55 8.37 8.04 2dk3A4 LEU 74 HA 0.20 0.26 0.80 -0.75 4.35 4.86 2dk3A4 LEU 74 HB2 0.05 -0.03 -0.09 -0.04 1.64 1.54 2dk3A4 LEU 74 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.59 2dk3A4 LEU 74 HG 0.13 -0.11 -0.22 -0.04 1.64 1.41 2dk3A4 LEU 74 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.70 2dk3A4 LEU 74 HD23 -0.03 0.02 -0.26 -0.04 0.89 0.58 2dk3A4 LYS 75 H 0.02 0.40 0.22 -0.55 8.42 8.50 2dk3A4 LYS 75 HA -0.06 0.04 0.52 -0.75 4.32 4.06 2dk3A4 LYS 75 HB2 -0.06 -0.10 0.14 -0.04 1.87 1.81 2dk3A4 LYS 75 HB3 0.01 0.01 -0.30 -0.04 1.79 1.46 2dk3A4 LYS 75 HG2 0.01 0.23 -0.39 -0.04 1.46 1.27 2dk3A4 LYS 75 HG3 -0.04 0.22 -0.33 -0.04 1.46 1.28 2dk3A4 LYS 75 HD2 0.00 -0.16 -0.07 -0.04 1.69 1.42 2dk3A4 LYS 75 HD3 -0.01 0.19 -0.09 -0.04 1.68 1.73 2dk3A4 LYS 75 HE2 -0.04 0.18 -0.05 -0.04 2.99 3.04 2dk3A4 LYS 75 HE3 -0.04 -0.10 -0.00 -0.04 2.99 2.80 2dk3A4 LEU 76 H -0.11 0.08 0.14 -0.55 8.37 7.94 2dk3A4 LEU 76 HA -0.23 0.17 0.59 -0.75 4.35 4.13 2dk3A4 LEU 76 HB2 -0.13 -0.03 0.12 -0.04 1.64 1.56 2dk3A4 LEU 76 HB3 -0.13 0.15 0.11 -0.04 1.64 1.73 2dk3A4 LEU 76 HG -0.18 -0.17 0.10 -0.04 1.64 1.35 2dk3A4 LEU 76 HD13 -0.42 0.04 0.06 -0.04 0.93 0.56 2dk3A4 LEU 76 HD23 -0.26 0.05 0.02 -0.04 0.89 0.66 2dk3A4 ALA 77 H -0.20 0.23 0.02 -0.55 8.40 7.90 2dk3A4 ALA 77 HA -0.05 0.13 0.32 -0.75 4.34 3.99 2dk3A4 ALA 77 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.19 2dk3A4 PRO 78 HA -0.01 0.06 0.40 -0.51 4.44 4.37 2dk3A4 PRO 78 HB2 -0.01 0.04 0.16 -0.04 2.28 2.42 2dk3A4 PRO 78 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2dk3A4 PRO 78 HG2 -0.01 0.04 0.07 -0.04 2.03 2.10 2dk3A4 PRO 78 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 2dk3A4 PRO 78 HD2 -0.01 0.07 0.07 -0.04 3.68 3.76 2dk3A4 PRO 78 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 2dk3A4 GLY 79 H 0.02 0.28 0.32 -0.55 8.43 8.50 2dk3A4 GLY 79 HA2 0.00 -0.00 0.24 -0.51 4.01 3.74 2dk3A4 GLY 79 HA3 0.01 0.22 0.89 -0.51 4.01 4.62 2dk3A4 TYR 80 H 0.09 0.21 0.15 -0.55 8.29 8.19 2dk3A4 TYR 80 HA -0.04 0.16 0.96 -0.75 4.56 4.89 2dk3A4 TYR 80 HB2 -0.04 0.01 -0.10 -0.04 3.06 2.89 2dk3A4 TYR 80 HB3 -0.07 0.01 0.11 -0.04 2.98 2.99 2dk3A4 TYR 80 HD2 -0.08 0.05 -0.28 -0.04 7.15 6.81 2dk3A4 TYR 80 HE2 0.03 0.11 -0.09 -0.04 6.85 6.85 2dk3A4 SER 81 H -0.47 0.13 0.13 -0.55 8.46 7.71 2dk3A4 SER 81 HA -0.09 0.17 0.85 -0.75 4.49 4.67 2dk3A4 SER 81 HB2 -0.18 -0.01 0.17 -0.04 3.95 3.89 2dk3A4 SER 81 HB3 -0.07 0.04 0.00 -0.04 3.93 3.85 2dk3A4 GLY 82 H -0.51 0.14 0.20 -0.55 8.43 7.71 2dk3A4 GLY 82 HA2 -0.00 0.02 0.31 -0.51 4.01 3.84 2dk3A4 GLY 82 HA3 0.11 0.17 0.50 -0.51 4.01 4.28 2dk3A4 PRO 83 HA -0.01 0.04 0.45 -0.51 4.44 4.42 2dk3A4 PRO 83 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 2dk3A4 PRO 83 HB3 0.05 0.05 0.04 -0.04 2.02 2.12 2dk3A4 PRO 83 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2dk3A4 PRO 83 HG3 0.06 0.07 0.05 -0.04 2.03 2.17 2dk3A4 PRO 83 HD2 0.13 0.14 0.24 -0.04 3.68 4.15 2dk3A4 PRO 83 HD3 0.22 0.12 0.18 -0.04 3.65 4.13 2dk3A4 SER 84 H -0.02 0.16 0.13 -0.55 8.46 8.19 2dk3A4 SER 84 HA -0.01 0.17 0.92 -0.75 4.49 4.82 2dk3A4 SER 84 HB2 -0.04 0.03 0.01 -0.04 3.95 3.92 2dk3A4 SER 84 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.99 2dk3A4 SER 85 H -0.01 0.19 0.06 -0.55 8.46 8.16 2dk3A4 SER 85 HA -0.00 0.06 0.50 -0.75 4.49 4.29 2dk3A4 SER 85 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2dk3A4 SER 85 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 2dk3A4 GLY 86 H -0.00 0.20 0.10 -0.55 8.43 8.18 2dk3A4 GLY 86 HA2 -0.00 0.25 0.70 -0.51 4.01 4.44 2dk3A4 GLY 86 HA3 -0.00 0.07 0.15 -0.51 4.01 3.71