============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 15 1.000 -6.028 1.252 1.037 -99.200 -91.000 TYR 26 0.840 5.247 -2.912 6.217 -99.200 -91.000 TRP 27 1.040 6.302 7.010 2.369 -99.200 -91.000 TRP6 27 1.020 5.444 7.323 0.194 -99.200 -91.000 TRP 59 1.040 -2.268 3.722 -0.191 -99.200 -91.000 TRP6 59 1.020 -0.124 3.860 0.783 -99.200 -91.000 TYR 67 0.840 3.026 12.639 -0.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2da4A12 GLY 1 HA2 0.00 -0.01 0.10 -0.51 4.01 3.59 2da4A12 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 2da4A12 SER 2 H 0.01 0.13 0.04 -0.55 8.46 8.09 2da4A12 SER 2 HA 0.01 0.05 0.59 -0.75 4.49 4.38 2da4A12 SER 2 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 2da4A12 SER 2 HB3 0.01 0.05 0.02 -0.04 3.93 3.97 2da4A12 SER 3 H 0.01 0.08 0.13 -0.55 8.46 8.13 2da4A12 SER 3 HA 0.00 -0.02 0.34 -0.75 4.49 4.05 2da4A12 SER 3 HB2 0.00 -0.01 0.16 -0.04 3.95 4.07 2da4A12 SER 3 HB3 0.00 -0.00 0.20 -0.04 3.93 4.08 2da4A12 GLY 4 H 0.00 0.06 0.21 -0.55 8.43 8.16 2da4A12 GLY 4 HA2 0.00 -0.07 0.40 -0.51 4.01 3.83 2da4A12 GLY 4 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 2da4A12 SER 5 H 0.00 0.12 0.09 -0.55 8.46 8.12 2da4A12 SER 5 HA 0.00 0.14 0.83 -0.75 4.49 4.71 2da4A12 SER 5 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 2da4A12 SER 5 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2da4A12 SER 6 H 0.00 0.18 0.07 -0.55 8.46 8.17 2da4A12 SER 6 HA 0.00 0.06 0.30 -0.75 4.49 4.10 2da4A12 SER 6 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2da4A12 SER 6 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 2da4A12 GLY 7 H 0.00 0.08 -0.21 -0.55 8.43 7.75 2da4A12 GLY 7 HA2 0.00 0.08 0.22 -0.51 4.01 3.81 2da4A12 GLY 7 HA3 0.00 0.05 0.54 -0.51 4.01 4.09 2da4A12 ALA 8 H 0.00 0.16 0.10 -0.55 8.40 8.11 2da4A12 ALA 8 HA 0.00 0.12 0.77 -0.75 4.34 4.48 2da4A12 ALA 8 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2da4A12 LEU 9 H 0.00 0.12 0.15 -0.55 8.37 8.09 2da4A12 LEU 9 HA 0.00 0.12 0.59 -0.75 4.35 4.31 2da4A12 LEU 9 HB2 0.00 -0.08 -0.02 -0.04 1.64 1.51 2da4A12 LEU 9 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 2da4A12 LEU 9 HG 0.00 -0.03 0.07 -0.04 1.64 1.63 2da4A12 LEU 9 HD13 0.00 0.02 -0.37 -0.04 0.93 0.54 2da4A12 LEU 9 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2da4A12 GLN 10 H 0.00 0.05 0.09 -0.55 8.47 8.06 2da4A12 GLN 10 HA 0.00 0.23 0.92 -0.75 4.36 4.76 2da4A12 GLN 10 HB2 0.00 0.06 -0.09 -0.04 2.15 2.08 2da4A12 GLN 10 HB3 0.00 -0.07 0.15 -0.04 2.02 2.06 2da4A12 GLN 10 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.31 2da4A12 GLN 10 HG3 -0.00 0.01 -0.19 -0.04 2.39 2.17 2da4A12 GLN 10 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2da4A12 GLN 10 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2da4A12 ASP 11 H 0.00 0.15 0.18 -0.55 8.40 8.18 2da4A12 ASP 11 HA 0.00 0.14 0.76 -0.75 4.63 4.77 2da4A12 ASP 11 HB2 -0.00 0.06 0.05 -0.04 2.71 2.78 2da4A12 ASP 11 HB3 -0.00 0.07 -0.15 -0.04 2.70 2.58 2da4A12 ARG 12 H 0.01 0.17 0.12 -0.55 8.46 8.21 2da4A12 ARG 12 HA 0.01 0.22 0.91 -0.75 4.34 4.73 2da4A12 ARG 12 HB2 0.02 0.02 -0.04 -0.04 1.90 1.85 2da4A12 ARG 12 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 2da4A12 ARG 12 HG2 0.01 0.04 -0.19 -0.04 1.67 1.50 2da4A12 ARG 12 HG3 0.01 -0.03 -0.18 -0.04 1.67 1.44 2da4A12 ARG 12 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 2da4A12 ARG 12 HD3 0.01 0.00 -0.06 -0.04 3.22 3.14 2da4A12 THR 13 H 0.01 0.16 0.11 -0.55 8.28 8.01 2da4A12 THR 13 HA -0.03 0.15 0.84 -0.75 4.39 4.59 2da4A12 THR 13 HB -0.04 -0.02 0.17 -0.04 4.32 4.39 2da4A12 THR 13 HG23 -0.16 0.00 -0.10 -0.04 1.22 0.93 2da4A12 GLN 14 H -0.02 0.20 0.14 -0.55 8.47 8.24 2da4A12 GLN 14 HA 0.14 0.15 0.75 -0.75 4.36 4.64 2da4A12 GLN 14 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 2da4A12 GLN 14 HB3 0.09 0.05 0.03 -0.04 2.02 2.15 2da4A12 GLN 14 HG2 0.04 -0.04 -0.22 -0.04 2.40 2.14 2da4A12 GLN 14 HG3 0.04 0.02 -0.04 -0.04 2.39 2.37 2da4A12 GLN 14 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 2da4A12 GLN 14 HE22 0.04 0.03 -0.05 -0.04 7.69 7.67 2da4A12 PHE 15 H 0.37 0.14 0.13 -0.55 8.34 8.43 2da4A12 PHE 15 HA -0.02 0.11 0.61 -0.75 4.62 4.57 2da4A12 PHE 15 HB2 0.04 0.01 0.09 -0.04 3.15 3.25 2da4A12 PHE 15 HB3 -0.09 -0.02 -0.06 -0.04 3.06 2.85 2da4A12 PHE 15 HD2 -0.02 -0.04 -0.02 -0.04 7.28 7.16 2da4A12 PHE 15 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 2da4A12 PHE 15 HZ -0.01 0.06 -0.08 -0.04 7.32 7.24 2da4A12 SER 16 H 0.03 0.15 0.17 -0.55 8.46 8.26 2da4A12 SER 16 HA 0.03 0.16 0.51 -0.75 4.49 4.44 2da4A12 SER 16 HB2 0.00 -0.00 0.19 -0.04 3.95 4.10 2da4A12 SER 16 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 2da4A12 ASP 17 H 0.03 0.22 0.18 -0.55 8.40 8.28 2da4A12 ASP 17 HA 0.03 0.10 0.33 -0.75 4.63 4.34 2da4A12 ASP 17 HB2 0.01 -0.05 0.12 -0.04 2.71 2.75 2da4A12 ASP 17 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 2da4A12 ARG 18 H 0.01 0.05 -0.28 -0.55 8.46 7.69 2da4A12 ARG 18 HA 0.01 0.10 0.38 -0.75 4.34 4.07 2da4A12 ARG 18 HB2 0.01 -0.08 0.07 -0.04 1.90 1.86 2da4A12 ARG 18 HB3 0.00 0.09 -0.03 -0.04 1.80 1.81 2da4A12 ARG 18 HG2 0.01 0.04 0.02 -0.04 1.67 1.69 2da4A12 ARG 18 HG3 0.01 -0.05 0.04 -0.04 1.67 1.62 2da4A12 ARG 18 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 2da4A12 ARG 18 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2da4A12 ASP 19 H 0.02 0.01 -0.15 -0.55 8.40 7.74 2da4A12 ASP 19 HA 0.00 0.08 0.37 -0.75 4.63 4.33 2da4A12 ASP 19 HB2 0.10 -0.03 0.18 -0.04 2.71 2.92 2da4A12 ASP 19 HB3 0.14 0.03 -0.00 -0.04 2.70 2.82 2da4A12 LEU 20 H 0.02 0.65 -0.22 -0.55 8.37 8.28 2da4A12 LEU 20 HA -0.29 -0.04 0.32 -0.75 4.35 3.59 2da4A12 LEU 20 HB2 0.01 0.15 0.03 -0.04 1.64 1.79 2da4A12 LEU 20 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 2da4A12 LEU 20 HG 0.09 -0.06 -0.19 -0.04 1.64 1.43 2da4A12 LEU 20 HD13 0.10 0.03 -0.11 -0.04 0.93 0.90 2da4A12 LEU 20 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2da4A12 ALA 21 H -0.01 0.57 -0.17 -0.55 8.40 8.24 2da4A12 ALA 21 HA 0.01 -0.04 0.30 -0.75 4.34 3.86 2da4A12 ALA 21 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 2da4A12 THR 22 H -0.02 0.39 -0.39 -0.55 8.28 7.71 2da4A12 THR 22 HA 0.07 0.01 0.43 -0.75 4.39 4.15 2da4A12 THR 22 HB -0.05 0.13 0.19 -0.04 4.32 4.55 2da4A12 THR 22 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.14 2da4A12 LEU 23 H -0.19 0.38 0.07 -0.55 8.37 8.08 2da4A12 LEU 23 HA -0.19 -0.01 0.38 -0.75 4.35 3.78 2da4A12 LEU 23 HB2 -0.75 0.08 0.21 -0.04 1.64 1.14 2da4A12 LEU 23 HB3 -1.36 -0.02 -0.04 -0.04 1.64 0.17 2da4A12 LEU 23 HG -0.53 0.04 0.01 -0.04 1.64 1.12 2da4A12 LEU 23 HD13 -1.90 -0.01 -0.06 -0.04 0.93 -1.08 2da4A12 LEU 23 HD23 -0.48 -0.01 -0.04 -0.04 0.89 0.31 2da4A12 LYS 24 H -0.08 0.60 -0.04 -0.55 8.42 8.34 2da4A12 LYS 24 HA 0.31 -0.04 0.30 -0.75 4.32 4.14 2da4A12 LYS 24 HB2 0.06 -0.00 -0.04 -0.04 1.87 1.85 2da4A12 LYS 24 HB3 0.06 0.11 -0.08 -0.04 1.79 1.85 2da4A12 LYS 24 HG2 0.02 -0.04 0.00 -0.04 1.46 1.41 2da4A12 LYS 24 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2da4A12 LYS 24 HD2 0.03 0.04 -0.10 -0.04 1.69 1.62 2da4A12 LYS 24 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2da4A12 LYS 24 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2da4A12 LYS 24 HE3 0.02 0.00 -0.10 -0.04 2.99 2.87 2da4A12 LYS 25 H 0.11 0.44 -0.55 -0.55 8.42 7.86 2da4A12 LYS 25 HA 0.09 -0.03 0.39 -0.75 4.32 4.01 2da4A12 LYS 25 HB2 0.07 0.20 0.22 -0.04 1.87 2.32 2da4A12 LYS 25 HB3 0.13 0.17 0.21 -0.04 1.79 2.26 2da4A12 LYS 25 HG2 -0.08 -0.04 -0.08 -0.04 1.46 1.22 2da4A12 LYS 25 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2da4A12 LYS 25 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2da4A12 LYS 25 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2da4A12 LYS 25 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2da4A12 LYS 25 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2da4A12 TYR 26 H 0.38 0.54 -0.05 -0.55 8.29 8.61 2da4A12 TYR 26 HA 0.07 0.05 0.48 -0.75 4.56 4.41 2da4A12 TYR 26 HB2 0.08 0.18 0.18 -0.04 3.06 3.46 2da4A12 TYR 26 HB3 0.07 -0.08 -0.02 -0.04 2.98 2.91 2da4A12 TYR 26 HD2 0.02 0.17 0.05 -0.04 7.15 7.34 2da4A12 TYR 26 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 2da4A12 TRP 27 H 0.46 0.51 -0.18 -0.55 7.97 8.22 2da4A12 TRP 27 HA 0.16 -0.16 0.31 -0.75 4.62 4.17 2da4A12 TRP 27 HB2 0.30 -0.02 0.00 -0.04 3.23 3.48 2da4A12 TRP 27 HB3 0.19 0.32 0.14 -0.04 3.23 3.83 2da4A12 TRP 27 HD1 0.07 0.09 -0.52 -0.04 7.22 6.82 2da4A12 TRP 27 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 2da4A12 TRP 27 HE3 0.13 0.03 -0.08 -0.04 7.59 7.62 2da4A12 TRP 27 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.34 2da4A12 TRP 27 HZ3 -0.15 0.14 0.03 -0.04 7.13 7.11 2da4A12 TRP 27 HH2 0.09 0.02 -0.04 -0.04 7.19 7.21 2da4A12 ASP 28 H 0.31 0.46 -0.53 -0.55 8.40 8.09 2da4A12 ASP 28 HA 0.27 -0.01 0.37 -0.75 4.63 4.51 2da4A12 ASP 28 HB2 0.14 -0.04 0.12 -0.04 2.71 2.88 2da4A12 ASP 28 HB3 0.10 0.39 0.16 -0.04 2.70 3.30 2da4A12 ASN 29 H 0.07 0.61 -0.47 -0.55 8.53 8.19 2da4A12 ASN 29 HA -0.01 0.15 0.70 -0.75 4.76 4.84 2da4A12 ASN 29 HB2 0.01 0.17 0.19 -0.04 2.88 3.21 2da4A12 ASN 29 HB3 -0.01 -0.05 0.22 -0.04 2.79 2.91 2da4A12 ASN 29 HD21 -0.07 0.07 0.05 -0.04 7.03 7.04 2da4A12 ASN 29 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.61 2da4A12 GLY 30 H -0.13 0.45 -0.53 -0.55 8.43 7.67 2da4A12 GLY 30 HA2 -0.38 -0.00 0.32 -0.51 4.01 3.44 2da4A12 GLY 30 HA3 -0.17 0.07 0.43 -0.51 4.01 3.84 2da4A12 MET 31 H -0.14 0.25 -0.33 -0.55 8.47 7.70 2da4A12 MET 31 HA -0.04 0.09 0.25 -0.75 4.52 4.06 2da4A12 MET 31 HB2 0.13 0.26 -0.40 -0.04 2.15 2.10 2da4A12 MET 31 HB3 0.18 -0.05 -0.28 -0.04 2.03 1.83 2da4A12 MET 31 HG2 0.08 0.05 -0.01 -0.04 2.63 2.71 2da4A12 MET 31 HG3 0.15 0.00 -0.08 -0.04 2.56 2.59 2da4A12 MET 31 HE3 0.40 0.01 -0.23 -0.04 2.10 2.24 2da4A12 THR 32 H -0.85 0.05 -0.59 -0.55 8.28 6.34 2da4A12 THR 32 HA -0.42 -0.00 0.21 -0.75 4.39 3.42 2da4A12 THR 32 HB -3.76 -0.01 0.01 -0.04 4.32 0.52 2da4A12 THR 32 HG23 -0.66 -0.02 -0.14 -0.04 1.22 0.36 2da4A12 SER 33 H -0.26 0.40 -0.64 -0.55 8.46 7.42 2da4A12 SER 33 HA -0.10 -0.03 0.44 -0.75 4.49 4.05 2da4A12 SER 33 HB2 -0.10 0.16 0.03 -0.04 3.95 4.00 2da4A12 SER 33 HB3 -0.06 -0.17 -0.02 -0.04 3.93 3.64 2da4A12 LEU 34 H -0.03 0.02 0.21 -0.55 8.37 8.02 2da4A12 LEU 34 HA 0.01 0.23 0.79 -0.75 4.35 4.62 2da4A12 LEU 34 HB2 -0.01 -0.05 0.17 -0.04 1.64 1.71 2da4A12 LEU 34 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 2da4A12 LEU 34 HG 0.01 0.09 -0.03 -0.04 1.64 1.67 2da4A12 LEU 34 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 2da4A12 LEU 34 HD23 0.04 0.01 0.08 -0.04 0.89 0.97 2da4A12 GLY 35 H -0.02 -0.00 0.11 -0.55 8.43 7.97 2da4A12 GLY 35 HA2 -0.01 0.06 0.36 -0.51 4.01 3.92 2da4A12 GLY 35 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 2da4A12 SER 36 H -0.00 0.17 0.19 -0.55 8.46 8.27 2da4A12 SER 36 HA 0.00 0.08 0.44 -0.75 4.49 4.25 2da4A12 SER 36 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 2da4A12 SER 36 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2da4A12 VAL 37 H -0.01 0.05 -0.32 -0.55 8.24 7.42 2da4A12 VAL 37 HA -0.00 0.04 0.29 -0.75 4.13 3.70 2da4A12 VAL 37 HB -0.01 0.08 -0.04 -0.04 2.12 2.11 2da4A12 VAL 37 HG13 -0.01 0.00 0.02 -0.04 0.97 0.94 2da4A12 VAL 37 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.70 2da4A12 CYS 38 H -0.01 0.53 -0.63 -0.55 8.50 7.85 2da4A12 CYS 38 HA 0.01 0.10 0.80 -0.75 4.58 4.73 2da4A12 CYS 38 HB2 -0.01 0.07 -0.21 -0.04 2.97 2.78 2da4A12 CYS 38 HB3 0.01 0.01 -0.03 -0.04 2.97 2.91 2da4A12 ARG 39 H 0.01 0.36 0.05 -0.55 8.46 8.32 2da4A12 ARG 39 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 2da4A12 ARG 39 HB2 0.01 0.09 0.11 -0.04 1.90 2.07 2da4A12 ARG 39 HB3 0.01 0.03 0.17 -0.04 1.80 1.96 2da4A12 ARG 39 HG2 0.01 -0.01 -0.13 -0.04 1.67 1.50 2da4A12 ARG 39 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2da4A12 ARG 39 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 2da4A12 ARG 39 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2da4A12 GLU 40 H 0.01 0.42 -0.53 -0.55 8.60 7.95 2da4A12 GLU 40 HA 0.01 0.00 0.37 -0.75 4.29 3.92 2da4A12 GLU 40 HB2 0.02 0.11 0.04 -0.04 2.09 2.22 2da4A12 GLU 40 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.93 2da4A12 GLU 40 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 2da4A12 GLU 40 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2da4A12 LYS 41 H 0.03 0.37 -0.04 -0.55 8.42 8.23 2da4A12 LYS 41 HA 0.09 0.02 0.45 -0.75 4.32 4.13 2da4A12 LYS 41 HB2 0.08 0.18 0.21 -0.04 1.87 2.30 2da4A12 LYS 41 HB3 0.21 -0.07 0.02 -0.04 1.79 1.91 2da4A12 LYS 41 HG2 0.06 -0.01 0.10 -0.04 1.46 1.58 2da4A12 LYS 41 HG3 0.09 0.06 0.08 -0.04 1.46 1.65 2da4A12 LYS 41 HD2 0.26 -0.04 0.06 -0.04 1.69 1.93 2da4A12 LYS 41 HD3 0.12 -0.03 0.05 -0.04 1.68 1.77 2da4A12 LYS 41 HE2 0.04 0.06 0.04 -0.04 2.99 3.09 2da4A12 LYS 41 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2da4A12 ILE 42 H 0.01 0.54 -0.17 -0.55 8.25 8.09 2da4A12 ILE 42 HA -0.09 -0.02 0.34 -0.75 4.18 3.65 2da4A12 ILE 42 HB 0.01 0.20 0.12 -0.04 1.89 2.17 2da4A12 ILE 42 HG12 0.04 -0.04 -0.07 -0.04 1.49 1.38 2da4A12 ILE 42 HG13 0.03 0.09 -0.08 -0.04 1.21 1.20 2da4A12 ILE 42 HG23 0.00 -0.06 -0.04 -0.04 0.93 0.79 2da4A12 ILE 42 HD13 0.04 -0.00 -0.09 -0.04 0.88 0.78 2da4A12 GLU 43 H -0.01 0.55 -0.30 -0.55 8.60 8.30 2da4A12 GLU 43 HA -0.01 -0.08 0.39 -0.75 4.29 3.83 2da4A12 GLU 43 HB2 0.00 0.33 0.16 -0.04 2.09 2.54 2da4A12 GLU 43 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 2da4A12 GLU 43 HG2 0.00 0.08 0.10 -0.04 2.34 2.49 2da4A12 GLU 43 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 2da4A12 ALA 44 H -0.03 0.53 -0.51 -0.55 8.40 7.85 2da4A12 ALA 44 HA -0.00 0.09 0.67 -0.75 4.34 4.33 2da4A12 ALA 44 HB3 0.07 0.05 0.14 -0.04 1.41 1.63 2da4A12 VAL 45 H -0.31 0.46 0.15 -0.55 8.24 7.99 2da4A12 VAL 45 HA -0.33 0.03 0.35 -0.75 4.13 3.42 2da4A12 VAL 45 HB -1.42 0.03 0.10 -0.04 2.12 0.79 2da4A12 VAL 45 HG13 -0.26 0.03 -0.05 -0.04 0.97 0.66 2da4A12 VAL 45 HG23 -0.40 -0.00 -0.04 -0.04 0.95 0.47 2da4A12 ALA 46 H -0.12 0.41 -0.69 -0.55 8.40 7.46 2da4A12 ALA 46 HA -0.06 0.04 0.55 -0.75 4.34 4.12 2da4A12 ALA 46 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2da4A12 THR 47 H -0.04 0.38 -0.05 -0.55 8.28 8.02 2da4A12 THR 47 HA -0.01 0.01 0.49 -0.75 4.39 4.12 2da4A12 THR 47 HB -0.01 0.11 0.24 -0.04 4.32 4.63 2da4A12 THR 47 HG23 -0.00 0.03 0.09 -0.04 1.22 1.30 2da4A12 GLU 48 H -0.04 0.45 -0.31 -0.55 8.60 8.16 2da4A12 GLU 48 HA 0.00 0.10 0.53 -0.75 4.29 4.17 2da4A12 GLU 48 HB2 0.02 -0.02 0.00 -0.04 2.09 2.06 2da4A12 GLU 48 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 2da4A12 GLU 48 HG2 0.06 -0.03 -0.05 -0.04 2.34 2.27 2da4A12 GLU 48 HG3 0.01 0.01 -0.28 -0.04 2.34 2.04 2da4A12 LEU 49 H -0.04 0.28 -0.23 -0.55 8.37 7.83 2da4A12 LEU 49 HA -0.01 0.12 0.61 -0.75 4.35 4.30 2da4A12 LEU 49 HB2 -0.03 0.09 0.12 -0.04 1.64 1.77 2da4A12 LEU 49 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.60 2da4A12 LEU 49 HG -0.05 0.02 0.02 -0.04 1.64 1.59 2da4A12 LEU 49 HD13 -0.08 -0.04 0.02 -0.04 0.93 0.78 2da4A12 LEU 49 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 2da4A12 ASN 50 H -0.02 0.11 -0.62 -0.55 8.53 7.46 2da4A12 ASN 50 HA -0.01 0.03 0.24 -0.75 4.76 4.27 2da4A12 ASN 50 HB2 -0.01 0.03 -0.21 -0.04 2.88 2.65 2da4A12 ASN 50 HB3 -0.01 0.19 0.17 -0.04 2.79 3.10 2da4A12 ASN 50 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 2da4A12 ASN 50 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.68 2da4A12 VAL 51 H -0.01 0.61 0.01 -0.55 8.24 8.29 2da4A12 VAL 51 HA -0.01 0.14 0.89 -0.75 4.13 4.40 2da4A12 VAL 51 HB 0.02 -0.06 -0.03 -0.04 2.12 2.01 2da4A12 VAL 51 HG13 -0.02 0.05 -0.27 -0.04 0.97 0.69 2da4A12 VAL 51 HG23 0.02 -0.02 -0.09 -0.04 0.95 0.82 2da4A12 ASP 52 H 0.00 0.16 0.09 -0.55 8.40 8.11 2da4A12 ASP 52 HA 0.01 0.06 0.35 -0.75 4.63 4.29 2da4A12 ASP 52 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 2da4A12 ASP 52 HB3 0.02 -0.08 0.09 -0.04 2.70 2.69 2da4A12 CYS 53 H 0.01 0.18 0.17 -0.55 8.50 8.32 2da4A12 CYS 53 HA 0.01 0.13 0.34 -0.75 4.58 4.31 2da4A12 CYS 53 HB2 0.01 -0.06 0.11 -0.04 2.97 3.00 2da4A12 CYS 53 HB3 0.01 0.03 -0.01 -0.04 2.97 2.96 2da4A12 GLU 54 H 0.03 0.11 -0.20 -0.55 8.60 7.99 2da4A12 GLU 54 HA 0.05 0.04 0.29 -0.75 4.29 3.92 2da4A12 GLU 54 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2da4A12 GLU 54 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.95 2da4A12 GLU 54 HG2 0.05 0.04 -0.20 -0.04 2.34 2.19 2da4A12 GLU 54 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.32 2da4A12 ILE 55 H 0.06 0.24 -0.45 -0.55 8.25 7.55 2da4A12 ILE 55 HA 0.14 0.01 0.31 -0.75 4.18 3.88 2da4A12 ILE 55 HB 0.09 0.23 -0.04 -0.04 1.89 2.13 2da4A12 ILE 55 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 2da4A12 ILE 55 HG13 0.05 -0.10 0.04 -0.04 1.21 1.15 2da4A12 ILE 55 HG23 0.24 -0.01 -0.12 -0.04 0.93 1.00 2da4A12 ILE 55 HD13 0.01 -0.03 0.04 -0.04 0.88 0.85 2da4A12 VAL 56 H 0.08 0.52 -0.25 -0.55 8.24 8.04 2da4A12 VAL 56 HA 0.09 0.05 0.53 -0.75 4.13 4.05 2da4A12 VAL 56 HB 0.02 0.05 0.16 -0.04 2.12 2.32 2da4A12 VAL 56 HG13 0.01 -0.03 -0.14 -0.04 0.97 0.77 2da4A12 VAL 56 HG23 -0.05 -0.00 -0.12 -0.04 0.95 0.74 2da4A12 ARG 57 H 0.08 0.44 0.05 -0.55 8.46 8.47 2da4A12 ARG 57 HA 0.10 0.06 0.31 -0.75 4.34 4.06 2da4A12 ARG 57 HB2 0.05 -0.03 0.02 -0.04 1.90 1.91 2da4A12 ARG 57 HB3 0.06 0.03 -0.02 -0.04 1.80 1.83 2da4A12 ARG 57 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.64 2da4A12 ARG 57 HG3 0.05 0.05 0.09 -0.04 1.67 1.81 2da4A12 ARG 57 HD2 0.03 0.00 0.02 -0.04 3.22 3.22 2da4A12 ARG 57 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 2da4A12 THR 58 H 0.13 0.58 -0.52 -0.55 8.28 7.92 2da4A12 THR 58 HA 0.07 0.03 0.48 -0.75 4.39 4.21 2da4A12 THR 58 HB 0.15 0.09 0.03 -0.04 4.32 4.56 2da4A12 THR 58 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.18 2da4A12 TRP 59 H 0.31 0.38 -0.09 -0.55 7.97 8.02 2da4A12 TRP 59 HA 0.00 -0.02 0.41 -0.75 4.62 4.26 2da4A12 TRP 59 HB2 -0.10 0.03 0.18 -0.04 3.23 3.30 2da4A12 TRP 59 HB3 -0.12 0.09 0.26 -0.04 3.23 3.42 2da4A12 TRP 59 HD1 -0.37 0.00 0.03 -0.04 7.22 6.84 2da4A12 TRP 59 HE1 -0.29 -0.03 -0.02 -0.04 10.20 9.82 2da4A12 TRP 59 HE3 -0.02 0.10 -0.20 -0.04 7.59 7.43 2da4A12 TRP 59 HZ2 -0.18 -0.01 -0.06 -0.04 7.44 7.14 2da4A12 TRP 59 HZ3 0.22 0.01 -0.18 -0.04 7.13 7.14 2da4A12 TRP 59 HH2 0.03 -0.01 -0.18 -0.04 7.19 6.98 2da4A12 ILE 60 H 0.35 0.63 -0.26 -0.55 8.25 8.42 2da4A12 ILE 60 HA -0.17 -0.04 0.29 -0.75 4.18 3.50 2da4A12 ILE 60 HB 0.12 0.11 0.07 -0.04 1.89 2.15 2da4A12 ILE 60 HG12 0.53 -0.10 -0.15 -0.04 1.49 1.73 2da4A12 ILE 60 HG13 0.44 0.13 -0.15 -0.04 1.21 1.59 2da4A12 ILE 60 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 2da4A12 ILE 60 HD13 0.13 0.05 -0.13 -0.04 0.88 0.89 2da4A12 GLY 61 H 0.02 0.37 -0.10 -0.55 8.43 8.17 2da4A12 GLY 61 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 2da4A12 GLY 61 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2da4A12 ASN 62 H -0.12 0.45 -0.32 -0.55 8.53 8.00 2da4A12 ASN 62 HA -0.10 -0.01 0.33 -0.75 4.76 4.22 2da4A12 ASN 62 HB2 -0.36 0.26 0.18 -0.04 2.88 2.91 2da4A12 ASN 62 HB3 -0.16 -0.08 0.03 -0.04 2.79 2.54 2da4A12 ASN 62 HD21 0.04 -0.04 -0.00 -0.04 7.03 6.98 2da4A12 ASN 62 HD22 0.07 -0.04 -0.08 -0.04 7.74 7.65 2da4A12 ARG 63 H -0.49 0.55 -0.25 -0.55 8.46 7.71 2da4A12 ARG 63 HA -0.49 -0.02 0.47 -0.75 4.34 3.56 2da4A12 ARG 63 HB2 -1.00 0.04 0.14 -0.04 1.90 1.04 2da4A12 ARG 63 HB3 -0.27 0.09 0.18 -0.04 1.80 1.76 2da4A12 ARG 63 HG2 -0.94 -0.01 -0.03 -0.04 1.67 0.65 2da4A12 ARG 63 HG3 -0.99 -0.08 -0.06 -0.04 1.67 0.50 2da4A12 ARG 63 HD2 -0.83 -0.02 -0.00 -0.04 3.22 2.33 2da4A12 ARG 63 HD3 -0.64 0.01 0.02 -0.04 3.22 2.57 2da4A12 ARG 64 H 0.03 0.42 0.04 -0.55 8.46 8.39 2da4A12 ARG 64 HA 0.29 -0.05 0.38 -0.75 4.34 4.21 2da4A12 ARG 64 HB2 0.05 0.16 0.21 -0.04 1.90 2.28 2da4A12 ARG 64 HB3 0.07 -0.01 0.00 -0.04 1.80 1.82 2da4A12 ARG 64 HG2 0.13 -0.02 0.01 -0.04 1.67 1.76 2da4A12 ARG 64 HG3 0.34 -0.05 0.06 -0.04 1.67 1.98 2da4A12 ARG 64 HD2 0.03 0.11 -0.06 -0.04 3.22 3.26 2da4A12 ARG 64 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 2da4A12 ARG 65 H -0.04 0.54 -0.35 -0.55 8.46 8.06 2da4A12 ARG 65 HA 0.00 0.01 0.44 -0.75 4.34 4.03 2da4A12 ARG 65 HB2 -0.03 0.04 0.06 -0.04 1.90 1.93 2da4A12 ARG 65 HB3 -0.06 0.09 0.05 -0.04 1.80 1.84 2da4A12 ARG 65 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 2da4A12 ARG 65 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.60 2da4A12 ARG 65 HD2 -0.03 0.02 -0.12 -0.04 3.22 3.05 2da4A12 ARG 65 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2da4A12 LYS 66 H -0.14 0.45 -0.04 -0.55 8.42 8.14 2da4A12 LYS 66 HA -0.09 -0.00 0.45 -0.75 4.32 3.92 2da4A12 LYS 66 HB2 -0.37 0.10 0.31 -0.04 1.87 1.87 2da4A12 LYS 66 HB3 -0.26 -0.07 0.02 -0.04 1.79 1.44 2da4A12 LYS 66 HG2 -0.13 -0.06 0.04 -0.04 1.46 1.28 2da4A12 LYS 66 HG3 -0.15 0.14 0.11 -0.04 1.46 1.52 2da4A12 LYS 66 HD2 -0.32 -0.02 -0.07 -0.04 1.69 1.25 2da4A12 LYS 66 HD3 -0.20 -0.06 -0.01 -0.04 1.68 1.37 2da4A12 LYS 66 HE2 -0.12 0.05 -0.04 -0.04 2.99 2.84 2da4A12 LYS 66 HE3 -0.15 -0.06 -0.07 -0.04 2.99 2.67 2da4A12 TYR 67 H -0.19 0.68 0.04 -0.55 8.29 8.26 2da4A12 TYR 67 HA -0.05 -0.05 0.38 -0.75 4.56 4.09 2da4A12 TYR 67 HB2 0.00 0.08 0.17 -0.04 3.06 3.28 2da4A12 TYR 67 HB3 0.00 0.11 0.09 -0.04 2.98 3.14 2da4A12 TYR 67 HD2 -0.04 -0.01 -0.05 -0.04 7.15 7.02 2da4A12 TYR 67 HE2 -0.55 -0.02 -0.04 -0.04 6.85 6.20 2da4A12 ARG 68 H 0.12 0.45 -0.15 -0.55 8.46 8.32 2da4A12 ARG 68 HA 0.06 -0.02 -0.05 -0.75 4.34 3.57 2da4A12 ARG 68 HB2 0.06 0.07 0.13 -0.04 1.90 2.12 2da4A12 ARG 68 HB3 0.03 0.07 0.10 -0.04 1.80 1.96 2da4A12 ARG 68 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 2da4A12 ARG 68 HG3 0.02 -0.01 -0.19 -0.04 1.67 1.45 2da4A12 ARG 68 HD2 0.04 -0.01 -0.21 -0.04 3.22 3.00 2da4A12 ARG 68 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 2da4A12 LEU 69 H 0.01 0.59 -0.15 -0.55 8.37 8.28 2da4A12 LEU 69 HA 0.00 -0.05 0.32 -0.75 4.35 3.88 2da4A12 LEU 69 HB2 -0.02 0.26 0.26 -0.04 1.64 2.09 2da4A12 LEU 69 HB3 -0.01 -0.08 -0.00 -0.04 1.64 1.50 2da4A12 LEU 69 HG -0.01 0.10 0.09 -0.04 1.64 1.78 2da4A12 LEU 69 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2da4A12 LEU 69 HD23 -0.01 -0.03 0.04 -0.04 0.89 0.86 2da4A12 MET 70 H 0.03 0.37 -0.54 -0.55 8.47 7.78 2da4A12 MET 70 HA 0.01 0.06 0.67 -0.75 4.52 4.51 2da4A12 MET 70 HB2 0.02 -0.02 0.08 -0.04 2.15 2.18 2da4A12 MET 70 HB3 0.05 0.04 0.12 -0.04 2.03 2.20 2da4A12 MET 70 HG2 0.02 -0.03 -0.01 -0.04 2.63 2.58 2da4A12 MET 70 HG3 0.01 -0.01 0.11 -0.04 2.56 2.63 2da4A12 MET 70 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.10 2da4A12 GLY 71 H 0.04 0.38 -0.04 -0.55 8.43 8.26 2da4A12 GLY 71 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 2da4A12 GLY 71 HA3 0.02 0.10 0.81 -0.51 4.01 4.43 2da4A12 ILE 72 H 0.06 0.27 0.01 -0.55 8.25 8.03 2da4A12 ILE 72 HA 0.00 0.02 0.39 -0.75 4.18 3.85 2da4A12 ILE 72 HB 0.11 -0.03 0.11 -0.04 1.89 2.04 2da4A12 ILE 72 HG12 -0.02 0.00 -0.03 -0.04 1.49 1.40 2da4A12 ILE 72 HG13 0.04 0.03 -0.01 -0.04 1.21 1.23 2da4A12 ILE 72 HG23 -0.23 -0.01 -0.17 -0.04 0.93 0.48 2da4A12 ILE 72 HD13 0.04 -0.01 0.00 -0.04 0.88 0.88 2da4A12 GLU 73 H 0.01 0.25 0.19 -0.55 8.60 8.50 2da4A12 GLU 73 HA 0.05 0.13 0.70 -0.75 4.29 4.42 2da4A12 GLU 73 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2da4A12 GLU 73 HB3 0.02 0.05 0.04 -0.04 1.99 2.05 2da4A12 GLU 73 HG2 0.01 0.13 0.17 -0.04 2.34 2.62 2da4A12 GLU 73 HG3 0.01 -0.06 0.15 -0.04 2.34 2.40 2da4A12 VAL 74 H 0.07 0.28 -0.12 -0.55 8.24 7.92 2da4A12 VAL 74 HA 0.02 -0.00 0.29 -0.75 4.13 3.68 2da4A12 VAL 74 HB 0.13 -0.04 -0.05 -0.04 2.12 2.13 2da4A12 VAL 74 HG13 0.06 0.02 -0.03 -0.04 0.97 0.97 2da4A12 VAL 74 HG23 0.23 0.02 0.04 -0.04 0.95 1.20 2da4A12 SER 75 H -0.00 0.13 0.05 -0.55 8.46 8.09 2da4A12 SER 75 HA -0.03 -0.04 0.46 -0.75 4.49 4.13 2da4A12 SER 75 HB2 -0.00 0.23 -0.22 -0.04 3.95 3.92 2da4A12 SER 75 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 2da4A12 GLY 76 H -0.06 0.08 0.08 -0.55 8.43 7.98 2da4A12 GLY 76 HA2 -0.04 0.10 0.41 -0.51 4.01 3.96 2da4A12 GLY 76 HA3 -0.06 0.02 0.28 -0.51 4.01 3.74 2da4A12 PRO 77 HA -0.01 0.06 0.39 -0.51 4.44 4.37 2da4A12 PRO 77 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 2da4A12 PRO 77 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 2da4A12 PRO 77 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 2da4A12 PRO 77 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2da4A12 PRO 77 HD2 -0.03 0.06 0.17 -0.04 3.68 3.84 2da4A12 PRO 77 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 2da4A12 SER 78 H -0.02 0.27 0.23 -0.55 8.46 8.40 2da4A12 SER 78 HA -0.02 0.07 0.39 -0.75 4.49 4.18 2da4A12 SER 78 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 2da4A12 SER 78 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2da4A12 SER 79 H -0.01 0.08 -0.11 -0.55 8.46 7.87 2da4A12 SER 79 HA -0.01 0.21 0.88 -0.75 4.49 4.83 2da4A12 SER 79 HB2 -0.01 0.06 0.06 -0.04 3.95 4.02 2da4A12 SER 79 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.87 2da4A12 GLY 80 H -0.01 0.25 -0.17 -0.55 8.43 7.95 2da4A12 GLY 80 HA2 -0.01 0.11 0.23 -0.51 4.01 3.83 2da4A12 GLY 80 HA3 -0.01 0.07 0.14 -0.51 4.01 3.70