============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 31 0.840 -6.024 -5.231 3.061 -99.200 -91.000 HIS 39 0.900 -11.538 -9.267 -0.627 -99.200 -91.000 HIS 59 0.900 2.241 10.717 3.053 -99.200 -91.000 HIS 84 0.900 -15.584 11.499 -17.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dydA12 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.63 2dydA12 GLY 1 HA3 0.00 -0.07 0.16 -0.51 4.01 3.59 2dydA12 PRO 2 HA 0.00 -0.03 0.41 -0.51 4.44 4.31 2dydA12 PRO 2 HB2 0.00 0.06 -0.15 -0.04 2.28 2.16 2dydA12 PRO 2 HB3 0.00 0.00 0.02 -0.04 2.02 2.00 2dydA12 PRO 2 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 2dydA12 PRO 2 HG3 0.00 0.00 0.04 -0.04 2.03 2.03 2dydA12 PRO 2 HD2 0.00 0.06 0.14 -0.04 3.68 3.83 2dydA12 PRO 2 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 2dydA12 LEU 3 H 0.00 0.07 0.15 -0.55 8.37 8.05 2dydA12 LEU 3 HA 0.00 0.15 0.55 -0.75 4.35 4.31 2dydA12 LEU 3 HB2 0.00 -0.12 0.17 -0.04 1.64 1.64 2dydA12 LEU 3 HB3 0.00 -0.00 0.01 -0.04 1.64 1.60 2dydA12 LEU 3 HG 0.00 0.08 -0.04 -0.04 1.64 1.64 2dydA12 LEU 3 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 2dydA12 LEU 3 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2dydA12 GLY 4 H -0.00 0.04 -0.05 -0.55 8.43 7.88 2dydA12 GLY 4 HA2 -0.00 0.23 0.73 -0.51 4.01 4.47 2dydA12 GLY 4 HA3 -0.00 -0.06 0.32 -0.51 4.01 3.76 2dydA12 SER 5 H -0.00 0.06 0.12 -0.55 8.46 8.09 2dydA12 SER 5 HA -0.00 0.15 0.55 -0.75 4.49 4.43 2dydA12 SER 5 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2dydA12 SER 5 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 2dydA12 PRO 6 HA -0.00 0.08 0.34 -0.51 4.44 4.35 2dydA12 PRO 6 HB2 -0.00 -0.09 0.15 -0.04 2.28 2.30 2dydA12 PRO 6 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2dydA12 PRO 6 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 2dydA12 PRO 6 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2dydA12 PRO 6 HD2 -0.00 0.07 0.22 -0.04 3.68 3.92 2dydA12 PRO 6 HD3 -0.00 0.20 0.26 -0.04 3.65 4.07 2dydA12 ILE 7 H -0.00 0.10 0.01 -0.55 8.25 7.81 2dydA12 ILE 7 HA -0.00 0.05 0.58 -0.75 4.18 4.06 2dydA12 ILE 7 HB -0.00 0.01 0.04 -0.04 1.89 1.90 2dydA12 ILE 7 HG12 -0.00 0.03 0.01 -0.04 1.49 1.49 2dydA12 ILE 7 HG13 -0.00 -0.08 -0.00 -0.04 1.21 1.09 2dydA12 ILE 7 HG23 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2dydA12 ILE 7 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 2dydA12 GLY 8 H -0.00 0.14 0.16 -0.55 8.43 8.19 2dydA12 GLY 8 HA2 -0.00 0.09 0.26 -0.51 4.01 3.85 2dydA12 GLY 8 HA3 -0.00 0.13 0.75 -0.51 4.01 4.38 2dydA12 ALA 9 H 0.00 0.18 0.10 -0.55 8.40 8.14 2dydA12 ALA 9 HA 0.00 0.13 0.36 -0.75 4.34 4.07 2dydA12 ALA 9 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 2dydA12 LEU 10 H 0.00 0.05 -0.26 -0.55 8.37 7.61 2dydA12 LEU 10 HA 0.00 0.11 0.36 -0.75 4.35 4.06 2dydA12 LEU 10 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 2dydA12 LEU 10 HB3 0.00 0.07 0.01 -0.04 1.64 1.69 2dydA12 LEU 10 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 2dydA12 LEU 10 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2dydA12 LEU 10 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 2dydA12 ALA 11 H 0.00 0.01 -0.35 -0.55 8.40 7.52 2dydA12 ALA 11 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2dydA12 ALA 11 HB3 0.00 -0.05 0.19 -0.04 1.41 1.50 2dydA12 SER 12 H 0.00 0.30 0.38 -0.55 8.46 8.60 2dydA12 SER 12 HA 0.00 0.17 0.47 -0.75 4.49 4.38 2dydA12 SER 12 HB2 0.00 -0.02 0.20 -0.04 3.95 4.09 2dydA12 SER 12 HB3 0.00 -0.01 0.01 -0.04 3.93 3.88 2dydA12 ALA 13 H 0.00 0.06 -0.03 -0.55 8.40 7.88 2dydA12 ALA 13 HA 0.00 0.12 0.42 -0.75 4.34 4.12 2dydA12 ALA 13 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2dydA12 LEU 14 H 0.00 0.01 -0.25 -0.55 8.37 7.58 2dydA12 LEU 14 HA 0.00 0.08 0.32 -0.75 4.35 4.00 2dydA12 LEU 14 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 2dydA12 LEU 14 HB3 0.00 0.04 -0.05 -0.04 1.64 1.59 2dydA12 LEU 14 HG 0.00 -0.04 0.00 -0.04 1.64 1.56 2dydA12 LEU 14 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2dydA12 LEU 14 HD23 -0.00 0.01 0.00 -0.04 0.89 0.87 2dydA12 ALA 15 H 0.00 0.14 -0.64 -0.55 8.40 7.36 2dydA12 ALA 15 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 2dydA12 ALA 15 HB3 0.00 0.06 0.09 -0.04 1.41 1.53 2dydA12 ASN 16 H 0.00 0.31 -0.38 -0.55 8.53 7.92 2dydA12 ASN 16 HA 0.00 -0.05 0.42 -0.75 4.76 4.38 2dydA12 ASN 16 HB2 0.00 0.17 0.23 -0.04 2.88 3.24 2dydA12 ASN 16 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 2dydA12 ASN 16 HD21 0.00 -0.05 0.01 -0.04 7.03 6.95 2dydA12 ASN 16 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2dydA12 SER 17 H 0.00 0.14 0.36 -0.55 8.46 8.42 2dydA12 SER 17 HA 0.00 0.15 0.69 -0.75 4.49 4.58 2dydA12 SER 17 HB2 0.00 -0.06 0.04 -0.04 3.95 3.89 2dydA12 SER 17 HB3 0.00 -0.06 0.12 -0.04 3.93 3.95 2dydA12 PRO 18 HA 0.00 0.15 0.41 -0.51 4.44 4.49 2dydA12 PRO 18 HB2 0.00 -0.15 0.11 -0.04 2.28 2.20 2dydA12 PRO 18 HB3 0.00 0.10 0.16 -0.04 2.02 2.24 2dydA12 PRO 18 HG2 -0.00 -0.13 0.07 -0.04 2.03 1.93 2dydA12 PRO 18 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 2dydA12 PRO 18 HD2 0.00 0.09 0.25 -0.04 3.68 3.98 2dydA12 PRO 18 HD3 0.00 0.24 0.23 -0.04 3.65 4.08 2dydA12 PRO 19 HA 0.01 0.13 0.46 -0.51 4.44 4.53 2dydA12 PRO 19 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 2dydA12 PRO 19 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 2dydA12 PRO 19 HG2 0.00 -0.02 0.17 -0.04 2.03 2.14 2dydA12 PRO 19 HG3 0.00 0.11 0.14 -0.04 2.03 2.25 2dydA12 PRO 19 HD2 0.00 0.08 0.28 -0.04 3.68 4.00 2dydA12 PRO 19 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 2dydA12 GLU 20 H 0.00 0.16 -0.15 -0.55 8.60 8.06 2dydA12 GLU 20 HA 0.00 0.07 0.36 -0.75 4.29 3.97 2dydA12 GLU 20 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.04 2dydA12 GLU 20 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2dydA12 GLU 20 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 2dydA12 GLU 20 HG3 -0.00 0.03 0.04 -0.04 2.34 2.37 2dydA12 THR 21 H 0.00 0.17 -0.49 -0.55 8.28 7.41 2dydA12 THR 21 HA -0.00 0.05 0.36 -0.75 4.39 4.04 2dydA12 THR 21 HB 0.00 0.27 0.03 -0.04 4.32 4.58 2dydA12 THR 21 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 2dydA12 GLN 22 H 0.00 0.30 -0.20 -0.55 8.47 8.03 2dydA12 GLN 22 HA 0.00 0.04 0.45 -0.75 4.36 4.10 2dydA12 GLN 22 HB2 0.01 0.01 0.08 -0.04 2.15 2.20 2dydA12 GLN 22 HB3 0.01 0.11 0.17 -0.04 2.02 2.26 2dydA12 GLN 22 HG2 0.01 -0.14 -0.02 -0.04 2.40 2.21 2dydA12 GLN 22 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 2dydA12 GLN 22 HE21 0.02 0.31 0.16 -0.04 6.97 7.42 2dydA12 GLN 22 HE22 0.01 -0.09 0.07 -0.04 7.69 7.64 2dydA12 ARG 23 H 0.00 0.79 -0.08 -0.55 8.46 8.62 2dydA12 ARG 23 HA 0.01 0.02 0.23 -0.75 4.34 3.85 2dydA12 ARG 23 HB2 0.00 0.04 -0.05 -0.04 1.90 1.85 2dydA12 ARG 23 HB3 -0.00 0.22 0.17 -0.04 1.80 2.15 2dydA12 ARG 23 HG2 0.00 0.03 -0.16 -0.04 1.67 1.50 2dydA12 ARG 23 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.55 2dydA12 ARG 23 HD2 -0.01 0.02 0.04 -0.04 3.22 3.24 2dydA12 ARG 23 HD3 -0.01 -0.03 -0.09 -0.04 3.22 3.04 2dydA12 MET 24 H -0.01 0.30 -0.05 -0.55 8.47 8.16 2dydA12 MET 24 HA -0.04 -0.02 0.37 -0.75 4.52 4.08 2dydA12 MET 24 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.13 2dydA12 MET 24 HB3 -0.03 0.08 0.04 -0.04 2.03 2.08 2dydA12 MET 24 HG2 -0.09 -0.04 0.02 -0.04 2.63 2.48 2dydA12 MET 24 HG3 -0.08 -0.02 -0.01 -0.04 2.56 2.40 2dydA12 MET 24 HE3 -0.03 0.00 -0.03 -0.04 2.10 2.01 2dydA12 MET 25 H -0.01 0.22 -0.41 -0.55 8.47 7.73 2dydA12 MET 25 HA -0.01 -0.02 0.42 -0.75 4.52 4.16 2dydA12 MET 25 HB2 0.00 0.08 0.37 -0.04 2.15 2.56 2dydA12 MET 25 HB3 0.00 -0.08 0.04 -0.04 2.03 1.95 2dydA12 MET 25 HG2 -0.01 -0.06 0.09 -0.04 2.63 2.61 2dydA12 MET 25 HG3 -0.00 0.03 0.03 -0.04 2.56 2.57 2dydA12 MET 25 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2dydA12 LEU 26 H 0.01 0.98 0.05 -0.55 8.37 8.87 2dydA12 LEU 26 HA 0.02 0.04 0.55 -0.75 4.35 4.21 2dydA12 LEU 26 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 2dydA12 LEU 26 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 2dydA12 LEU 26 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 2dydA12 LEU 26 HD13 0.01 -0.01 0.03 -0.04 0.93 0.93 2dydA12 LEU 26 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2dydA12 GLY 27 H 0.03 0.67 0.03 -0.55 8.43 8.62 2dydA12 GLY 27 HA2 0.14 -0.08 0.37 -0.51 4.01 3.93 2dydA12 GLY 27 HA3 0.08 0.08 0.32 -0.51 4.01 3.98 2dydA12 GLU 28 H 0.02 0.40 -0.70 -0.55 8.60 7.78 2dydA12 GLU 28 HA -0.00 -0.07 0.38 -0.75 4.29 3.85 2dydA12 GLU 28 HB2 -0.01 0.14 0.27 -0.04 2.09 2.46 2dydA12 GLU 28 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 2dydA12 GLU 28 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 2dydA12 GLU 28 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 2dydA12 ASN 29 H 0.04 0.37 -0.12 -0.55 8.53 8.28 2dydA12 ASN 29 HA 0.05 0.12 0.78 -0.75 4.76 4.95 2dydA12 ASN 29 HB2 0.02 -0.00 0.13 -0.04 2.88 2.99 2dydA12 ASN 29 HB3 0.03 0.01 0.13 -0.04 2.79 2.92 2dydA12 ASN 29 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 2dydA12 ASN 29 HD22 0.01 -0.04 0.01 -0.04 7.74 7.69 2dydA12 LEU 30 H 0.05 0.98 0.30 -0.55 8.37 9.15 2dydA12 LEU 30 HA 0.03 0.10 0.60 -0.75 4.35 4.33 2dydA12 LEU 30 HB2 0.05 -0.04 -0.05 -0.04 1.64 1.55 2dydA12 LEU 30 HB3 0.03 0.00 0.07 -0.04 1.64 1.71 2dydA12 LEU 30 HG 0.02 -0.11 0.03 -0.04 1.64 1.54 2dydA12 LEU 30 HD13 0.01 -0.06 0.07 -0.04 0.93 0.91 2dydA12 LEU 30 HD23 0.01 -0.03 0.08 -0.04 0.89 0.90 2dydA12 TYR 31 H 0.17 0.23 0.06 -0.55 8.29 8.20 2dydA12 TYR 31 HA 0.01 -0.12 0.42 -0.75 4.56 4.13 2dydA12 TYR 31 HB2 0.01 -0.19 0.10 -0.04 3.06 2.94 2dydA12 TYR 31 HB3 0.01 0.90 0.29 -0.04 2.98 4.15 2dydA12 TYR 31 HD2 0.02 0.08 -0.06 -0.04 7.15 7.15 2dydA12 TYR 31 HE2 0.03 -0.09 -0.10 -0.04 6.85 6.65 2dydA12 PRO 32 HA -0.22 -0.00 0.29 -0.51 4.44 4.00 2dydA12 PRO 32 HB2 0.02 0.07 -0.04 -0.04 2.28 2.29 2dydA12 PRO 32 HB3 0.04 -0.08 0.08 -0.04 2.02 2.03 2dydA12 PRO 32 HG2 0.10 0.09 0.20 -0.04 2.03 2.37 2dydA12 PRO 32 HG3 0.23 -0.09 0.12 -0.04 2.03 2.25 2dydA12 PRO 32 HD2 0.12 -0.07 -1.11 -0.04 3.68 2.59 2dydA12 PRO 32 HD3 0.40 0.51 0.05 -0.04 3.65 4.57 2dydA12 LEU 33 H -0.01 0.13 -0.79 -0.55 8.37 7.15 2dydA12 LEU 33 HA -0.04 0.03 0.50 -0.75 4.35 4.08 2dydA12 LEU 33 HB2 -0.00 0.04 0.12 -0.04 1.64 1.76 2dydA12 LEU 33 HB3 -0.01 0.08 0.10 -0.04 1.64 1.76 2dydA12 LEU 33 HG -0.02 -0.02 -0.03 -0.04 1.64 1.54 2dydA12 LEU 33 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2dydA12 LEU 33 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2dydA12 VAL 34 H -0.04 1.15 0.20 -0.55 8.24 9.00 2dydA12 VAL 34 HA -0.04 0.03 0.50 -0.75 4.13 3.87 2dydA12 VAL 34 HB -0.00 -0.18 0.03 -0.04 2.12 1.93 2dydA12 VAL 34 HG13 0.00 -0.08 -0.02 -0.04 0.97 0.84 2dydA12 VAL 34 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 2dydA12 ASP 35 H -0.25 0.60 0.22 -0.55 8.40 8.42 2dydA12 ASP 35 HA -0.23 -0.23 0.21 -0.75 4.63 3.63 2dydA12 ASP 35 HB2 -2.05 -0.21 -0.13 -0.04 2.71 0.27 2dydA12 ASP 35 HB3 -0.81 0.11 -0.03 -0.04 2.70 1.93 2dydA12 GLN 36 H -0.08 -0.05 0.30 -0.55 8.47 8.09 2dydA12 GLN 36 HA -0.06 0.19 0.51 -0.75 4.36 4.24 2dydA12 GLN 36 HB2 -0.02 -0.16 0.09 -0.04 2.15 2.01 2dydA12 GLN 36 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 2dydA12 GLN 36 HG2 -0.02 -0.07 0.09 -0.04 2.40 2.36 2dydA12 GLN 36 HG3 -0.04 0.53 0.26 -0.04 2.39 3.09 2dydA12 GLN 36 HE21 -0.01 0.17 0.01 -0.04 6.97 7.10 2dydA12 GLN 36 HE22 0.00 -0.11 0.05 -0.04 7.69 7.59 2dydA12 LEU 37 H -0.03 -0.05 0.03 -0.55 8.37 7.77 2dydA12 LEU 37 HA -0.01 0.22 0.59 -0.75 4.35 4.40 2dydA12 LEU 37 HB2 0.01 -0.06 0.11 -0.04 1.64 1.65 2dydA12 LEU 37 HB3 0.00 0.03 0.15 -0.04 1.64 1.79 2dydA12 LEU 37 HG -0.01 -0.01 0.04 -0.04 1.64 1.61 2dydA12 LEU 37 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 2dydA12 LEU 37 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.86 2dydA12 GLU 38 H 0.02 0.09 0.14 -0.55 8.60 8.31 2dydA12 GLU 38 HA 0.12 0.24 0.52 -0.75 4.29 4.41 2dydA12 GLU 38 HB2 0.04 -0.02 0.18 -0.04 2.09 2.25 2dydA12 GLU 38 HB3 0.14 -0.08 0.05 -0.04 1.99 2.05 2dydA12 GLU 38 HG2 0.12 0.04 0.06 -0.04 2.34 2.52 2dydA12 GLU 38 HG3 0.06 0.09 0.02 -0.04 2.34 2.46 2dydA12 HIS 39 H 0.39 0.29 0.13 -0.55 8.41 8.68 2dydA12 HIS 39 HA 0.26 0.02 0.25 -0.75 4.63 4.41 2dydA12 HIS 39 HB2 0.09 0.05 0.03 -0.04 3.26 3.39 2dydA12 HIS 39 HB3 0.21 0.11 0.11 -0.04 3.20 3.58 2dydA12 HIS 39 HD2 0.01 0.04 -0.10 -0.04 6.97 6.88 2dydA12 HIS 39 HE1 0.02 0.03 -0.01 -0.04 7.75 7.76 2dydA12 ASP 40 H -0.39 0.00 -0.70 -0.55 8.40 6.76 2dydA12 ASP 40 HA -0.36 0.09 0.30 -0.75 4.63 3.91 2dydA12 ASP 40 HB2 -0.10 -0.11 0.12 -0.04 2.71 2.57 2dydA12 ASP 40 HB3 -0.12 0.09 0.01 -0.04 2.70 2.64 2dydA12 GLN 41 H -0.04 0.14 0.04 -0.55 8.47 8.06 2dydA12 GLN 41 HA -0.01 0.23 0.87 -0.75 4.36 4.69 2dydA12 GLN 41 HB2 -0.00 -0.01 -0.01 -0.04 2.15 2.08 2dydA12 GLN 41 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 2dydA12 GLN 41 HG2 -0.01 0.07 0.01 -0.04 2.40 2.44 2dydA12 GLN 41 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.32 2dydA12 GLN 41 HE21 -0.00 0.06 -0.01 -0.04 6.97 6.98 2dydA12 GLN 41 HE22 0.00 -0.05 0.01 -0.04 7.69 7.62 2dydA12 ALA 42 H 0.02 0.47 -0.09 -0.55 8.40 8.26 2dydA12 ALA 42 HA 0.02 0.02 0.34 -0.75 4.34 3.97 2dydA12 ALA 42 HB3 0.02 -0.07 -0.57 -0.04 1.41 0.75 2dydA12 ALA 43 H 0.16 0.32 -0.30 -0.55 8.40 8.03 2dydA12 ALA 43 HA 0.48 0.03 0.36 -0.75 4.34 4.45 2dydA12 ALA 43 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 2dydA12 LYS 44 H 0.06 0.16 -0.60 -0.55 8.42 7.48 2dydA12 LYS 44 HA 0.03 0.06 0.35 -0.75 4.32 4.01 2dydA12 LYS 44 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2dydA12 LYS 44 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 2dydA12 LYS 44 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 2dydA12 LYS 44 HG3 -0.01 0.13 0.24 -0.04 1.46 1.78 2dydA12 LYS 44 HD2 -0.00 -0.04 0.01 -0.04 1.69 1.61 2dydA12 LYS 44 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 2dydA12 LYS 44 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2dydA12 LYS 44 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 2dydA12 VAL 45 H 0.04 0.44 -0.16 -0.55 8.24 8.00 2dydA12 VAL 45 HA 0.02 0.05 0.40 -0.75 4.13 3.85 2dydA12 VAL 45 HB 0.02 -0.09 -0.19 -0.04 2.12 1.82 2dydA12 VAL 45 HG13 0.01 0.08 0.03 -0.04 0.97 1.05 2dydA12 VAL 45 HG23 0.03 0.07 0.04 -0.04 0.95 1.04 2dydA12 THR 46 H 0.07 0.42 -0.08 -0.55 8.28 8.14 2dydA12 THR 46 HA 0.05 0.07 0.36 -0.75 4.39 4.11 2dydA12 THR 46 HB 0.11 0.08 0.08 -0.04 4.32 4.54 2dydA12 THR 46 HG23 0.09 0.02 -0.34 -0.04 1.22 0.96 2dydA12 GLY 47 H 0.14 0.30 -0.08 -0.55 8.43 8.24 2dydA12 GLY 47 HA2 0.07 0.10 0.45 -0.51 4.01 4.11 2dydA12 GLY 47 HA3 0.07 0.09 0.25 -0.51 4.01 3.90 2dydA12 MET 48 H 0.04 0.34 -0.39 -0.55 8.47 7.91 2dydA12 MET 48 HA 0.01 0.05 0.42 -0.75 4.52 4.25 2dydA12 MET 48 HB2 0.02 0.32 0.24 -0.04 2.15 2.69 2dydA12 MET 48 HB3 0.01 -0.11 0.00 -0.04 2.03 1.89 2dydA12 MET 48 HG2 0.02 -0.05 0.11 -0.04 2.63 2.67 2dydA12 MET 48 HG3 0.01 -0.05 0.10 -0.04 2.56 2.58 2dydA12 MET 48 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2dydA12 LEU 49 H 0.03 0.40 -0.26 -0.55 8.37 7.99 2dydA12 LEU 49 HA 0.02 -0.07 0.42 -0.75 4.35 3.96 2dydA12 LEU 49 HB2 0.03 0.29 0.01 -0.04 1.64 1.93 2dydA12 LEU 49 HB3 0.03 -0.15 -0.18 -0.04 1.64 1.30 2dydA12 LEU 49 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 2dydA12 LEU 49 HD13 0.01 -0.04 0.04 -0.04 0.93 0.89 2dydA12 LEU 49 HD23 0.02 0.02 0.10 -0.04 0.89 0.99 2dydA12 LEU 50 H 0.03 0.22 -1.05 -0.55 8.37 7.02 2dydA12 LEU 50 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 2dydA12 LEU 50 HB2 0.02 0.66 0.16 -0.04 1.64 2.45 2dydA12 LEU 50 HB3 0.02 -0.12 0.10 -0.04 1.64 1.59 2dydA12 LEU 50 HG 0.05 0.14 0.06 -0.04 1.64 1.85 2dydA12 LEU 50 HD13 0.05 -0.10 0.04 -0.04 0.93 0.87 2dydA12 LEU 50 HD23 0.03 -0.01 0.03 -0.04 0.89 0.91 2dydA12 GLU 51 H 0.01 0.30 -0.57 -0.55 8.60 7.80 2dydA12 GLU 51 HA 0.01 0.16 0.72 -0.75 4.29 4.42 2dydA12 GLU 51 HB2 0.00 -0.08 -0.07 -0.04 2.09 1.91 2dydA12 GLU 51 HB3 0.01 0.05 -0.54 -0.04 1.99 1.46 2dydA12 GLU 51 HG2 0.00 -0.06 -0.05 -0.04 2.34 2.19 2dydA12 GLU 51 HG3 0.01 0.20 0.03 -0.04 2.34 2.54 2dydA12 MET 52 H 0.01 0.06 -0.05 -0.55 8.47 7.95 2dydA12 MET 52 HA 0.00 0.10 0.50 -0.75 4.52 4.36 2dydA12 MET 52 HB2 0.01 -0.15 0.23 -0.04 2.15 2.20 2dydA12 MET 52 HB3 0.00 -0.00 0.03 -0.04 2.03 2.02 2dydA12 MET 52 HG2 0.01 0.16 -0.02 -0.04 2.63 2.74 2dydA12 MET 52 HG3 0.01 -0.08 -0.30 -0.04 2.56 2.14 2dydA12 MET 52 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 2dydA12 ASP 53 H 0.01 0.20 0.14 -0.55 8.40 8.21 2dydA12 ASP 53 HA 0.00 0.28 0.97 -0.75 4.63 5.13 2dydA12 ASP 53 HB2 -0.00 0.09 0.01 -0.04 2.71 2.77 2dydA12 ASP 53 HB3 -0.00 -0.28 0.12 -0.04 2.70 2.49 2dydA12 GLN 54 H 0.01 0.25 0.13 -0.55 8.47 8.32 2dydA12 GLN 54 HA 0.02 0.17 0.35 -0.75 4.36 4.15 2dydA12 GLN 54 HB2 0.01 0.03 0.16 -0.04 2.15 2.31 2dydA12 GLN 54 HB3 0.02 0.02 -0.01 -0.04 2.02 2.00 2dydA12 GLN 54 HG2 0.02 0.04 0.07 -0.04 2.40 2.48 2dydA12 GLN 54 HG3 0.01 0.04 0.03 -0.04 2.39 2.44 2dydA12 GLN 54 HE21 0.03 0.03 -0.05 -0.04 6.97 6.94 2dydA12 GLN 54 HE22 0.03 -0.07 -0.02 -0.04 7.69 7.59 2dydA12 THR 55 H 0.01 0.06 -0.19 -0.55 8.28 7.61 2dydA12 THR 55 HA 0.07 0.16 0.46 -0.75 4.39 4.33 2dydA12 THR 55 HB -0.02 0.05 0.07 -0.04 4.32 4.37 2dydA12 THR 55 HG23 -0.04 -0.04 -0.01 -0.04 1.22 1.09 2dydA12 GLU 56 H 0.00 0.01 -0.25 -0.55 8.60 7.81 2dydA12 GLU 56 HA 0.02 0.07 0.48 -0.75 4.29 4.10 2dydA12 GLU 56 HB2 0.01 -0.01 0.19 -0.04 2.09 2.24 2dydA12 GLU 56 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 2dydA12 GLU 56 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2dydA12 GLU 56 HG3 -0.04 -0.04 -0.03 -0.04 2.34 2.20 2dydA12 VAL 57 H 0.03 0.82 -0.02 -0.55 8.24 8.52 2dydA12 VAL 57 HA 0.04 -0.03 0.03 -0.75 4.13 3.42 2dydA12 VAL 57 HB 0.03 0.13 0.02 -0.04 2.12 2.25 2dydA12 VAL 57 HG13 0.03 -0.08 -0.03 -0.04 0.97 0.85 2dydA12 VAL 57 HG23 0.03 0.08 -0.03 -0.04 0.95 0.99 2dydA12 LEU 58 H 0.07 0.35 -0.34 -0.55 8.37 7.90 2dydA12 LEU 58 HA 0.03 0.08 0.34 -0.75 4.35 4.04 2dydA12 LEU 58 HB2 0.05 0.00 0.09 -0.04 1.64 1.74 2dydA12 LEU 58 HB3 0.12 0.08 0.16 -0.04 1.64 1.96 2dydA12 LEU 58 HG -0.03 -0.01 -0.21 -0.04 1.64 1.34 2dydA12 LEU 58 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2dydA12 LEU 58 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 2dydA12 HIS 59 H 0.22 0.40 -0.25 -0.55 8.41 8.23 2dydA12 HIS 59 HA 0.01 -0.00 0.49 -0.75 4.63 4.37 2dydA12 HIS 59 HB2 0.01 0.18 0.25 -0.04 3.26 3.66 2dydA12 HIS 59 HB3 0.01 -0.12 -0.02 -0.04 3.20 3.02 2dydA12 HIS 59 HD2 0.00 -0.08 -0.02 -0.04 6.97 6.83 2dydA12 HIS 59 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2dydA12 LEU 60 H 0.10 1.00 0.02 -0.55 8.37 8.95 2dydA12 LEU 60 HA 0.05 -0.09 0.32 -0.75 4.35 3.88 2dydA12 LEU 60 HB2 0.05 0.22 0.07 -0.04 1.64 1.94 2dydA12 LEU 60 HB3 0.05 0.05 -0.05 -0.04 1.64 1.64 2dydA12 LEU 60 HG 0.04 0.05 0.01 -0.04 1.64 1.70 2dydA12 LEU 60 HD13 0.03 0.01 -0.20 -0.04 0.93 0.73 2dydA12 LEU 60 HD23 0.05 0.02 0.02 -0.04 0.89 0.93 2dydA12 LEU 61 H 0.04 0.46 -0.26 -0.55 8.37 8.07 2dydA12 LEU 61 HA 0.03 0.13 0.56 -0.75 4.35 4.31 2dydA12 LEU 61 HB2 0.03 0.19 0.05 -0.04 1.64 1.87 2dydA12 LEU 61 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 2dydA12 LEU 61 HG 0.06 -0.04 -0.12 -0.04 1.64 1.49 2dydA12 LEU 61 HD13 0.10 -0.05 -0.33 -0.04 0.93 0.62 2dydA12 LEU 61 HD23 0.06 0.00 -0.43 -0.04 0.89 0.48 2dydA12 GLU 62 H 0.01 0.20 -0.87 -0.55 8.60 7.39 2dydA12 GLU 62 HA -0.01 0.10 0.67 -0.75 4.29 4.29 2dydA12 GLU 62 HB2 -0.07 0.11 0.17 -0.04 2.09 2.27 2dydA12 GLU 62 HB3 -0.05 -0.13 0.01 -0.04 1.99 1.78 2dydA12 GLU 62 HG2 -0.00 -0.07 -0.75 -0.04 2.34 1.48 2dydA12 GLU 62 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 2dydA12 SER 63 H -0.04 0.49 0.28 -0.55 8.46 8.65 2dydA12 SER 63 HA -0.04 0.16 0.73 -0.75 4.49 4.59 2dydA12 SER 63 HB2 0.01 -0.08 0.15 -0.04 3.95 4.00 2dydA12 SER 63 HB3 -0.03 -0.10 0.16 -0.04 3.93 3.93 2dydA12 PRO 64 HA -0.00 0.24 0.56 -0.51 4.44 4.72 2dydA12 PRO 64 HB2 -0.00 0.01 0.03 -0.04 2.28 2.29 2dydA12 PRO 64 HB3 -0.01 0.13 0.11 -0.04 2.02 2.22 2dydA12 PRO 64 HG2 0.00 -0.03 0.11 -0.04 2.03 2.08 2dydA12 PRO 64 HG3 -0.01 0.10 0.11 -0.04 2.03 2.20 2dydA12 PRO 64 HD2 -0.01 -0.00 0.29 -0.04 3.68 3.92 2dydA12 PRO 64 HD3 -0.02 0.29 0.29 -0.04 3.65 4.17 2dydA12 ASP 65 H 0.02 0.19 0.03 -0.55 8.40 8.09 2dydA12 ASP 65 HA 0.02 0.14 0.55 -0.75 4.63 4.58 2dydA12 ASP 65 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 2dydA12 ASP 65 HB3 0.02 0.04 0.11 -0.04 2.70 2.83 2dydA12 ALA 66 H 0.05 0.13 -0.47 -0.55 8.40 7.56 2dydA12 ALA 66 HA 0.07 0.03 0.31 -0.75 4.34 4.00 2dydA12 ALA 66 HB3 0.11 0.09 -0.24 -0.04 1.41 1.33 2dydA12 LEU 67 H 0.02 0.30 -0.39 -0.55 8.37 7.76 2dydA12 LEU 67 HA 0.02 0.03 0.38 -0.75 4.35 4.02 2dydA12 LEU 67 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 2dydA12 LEU 67 HB3 0.00 -0.08 0.04 -0.04 1.64 1.56 2dydA12 LEU 67 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 2dydA12 LEU 67 HD13 0.01 0.05 0.18 -0.04 0.93 1.13 2dydA12 LEU 67 HD23 -0.02 0.01 0.12 -0.04 0.89 0.96 2dydA12 LYS 68 H 0.01 0.27 -0.24 -0.55 8.42 7.91 2dydA12 LYS 68 HA 0.01 0.01 0.36 -0.75 4.32 3.95 2dydA12 LYS 68 HB2 0.01 0.17 0.13 -0.04 1.87 2.15 2dydA12 LYS 68 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.73 2dydA12 LYS 68 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 2dydA12 LYS 68 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 2dydA12 LYS 68 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2dydA12 LYS 68 HD3 0.00 -0.04 0.04 -0.04 1.68 1.65 2dydA12 LYS 68 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2dydA12 LYS 68 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 2dydA12 ALA 69 H 0.02 0.30 -0.45 -0.55 8.40 7.72 2dydA12 ALA 69 HA 0.00 0.05 0.40 -0.75 4.34 4.05 2dydA12 ALA 69 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 2dydA12 LYS 70 H 0.01 0.44 -0.00 -0.55 8.42 8.32 2dydA12 LYS 70 HA 0.01 0.07 0.60 -0.75 4.32 4.24 2dydA12 LYS 70 HB2 0.02 0.07 0.05 -0.04 1.87 1.96 2dydA12 LYS 70 HB3 0.01 -0.02 0.10 -0.04 1.79 1.85 2dydA12 LYS 70 HG2 0.02 0.16 0.10 -0.04 1.46 1.69 2dydA12 LYS 70 HG3 0.02 0.05 0.05 -0.04 1.46 1.53 2dydA12 LYS 70 HD2 0.00 -0.06 0.01 -0.04 1.69 1.61 2dydA12 LYS 70 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2dydA12 LYS 70 HE2 -0.00 0.02 -0.62 -0.04 2.99 2.34 2dydA12 LYS 70 HE3 -0.00 0.07 -0.06 -0.04 2.99 2.95 2dydA12 VAL 71 H 0.01 0.64 -0.04 -0.55 8.24 8.30 2dydA12 VAL 71 HA 0.01 -0.04 0.41 -0.75 4.13 3.75 2dydA12 VAL 71 HB 0.01 -0.05 -0.01 -0.04 2.12 2.02 2dydA12 VAL 71 HG13 0.01 -0.06 0.00 -0.04 0.97 0.88 2dydA12 VAL 71 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 2dydA12 ALA 72 H 0.01 0.44 -0.25 -0.55 8.40 8.05 2dydA12 ALA 72 HA 0.01 0.03 0.36 -0.75 4.34 3.98 2dydA12 ALA 72 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2dydA12 GLU 73 H 0.00 0.29 -0.26 -0.55 8.60 8.09 2dydA12 GLU 73 HA 0.00 0.07 0.50 -0.75 4.29 4.12 2dydA12 GLU 73 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 2dydA12 GLU 73 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2dydA12 GLU 73 HG2 0.00 0.16 0.15 -0.04 2.34 2.62 2dydA12 GLU 73 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2dydA12 ALA 74 H 0.00 0.88 0.09 -0.55 8.40 8.83 2dydA12 ALA 74 HA -0.00 0.03 0.45 -0.75 4.34 4.06 2dydA12 ALA 74 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2dydA12 MET 75 H 0.00 0.67 0.03 -0.55 8.47 8.63 2dydA12 MET 75 HA -0.00 -0.09 0.44 -0.75 4.52 4.11 2dydA12 MET 75 HB2 0.00 0.21 0.10 -0.04 2.15 2.42 2dydA12 MET 75 HB3 0.00 -0.08 0.05 -0.04 2.03 1.96 2dydA12 MET 75 HG2 0.00 -0.10 0.13 -0.04 2.63 2.63 2dydA12 MET 75 HG3 0.00 -0.03 0.02 -0.04 2.56 2.52 2dydA12 MET 75 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2dydA12 GLU 76 H 0.00 0.32 -0.65 -0.55 8.60 7.73 2dydA12 GLU 76 HA 0.00 0.03 0.35 -0.75 4.29 3.92 2dydA12 GLU 76 HB2 0.00 0.25 0.23 -0.04 2.09 2.53 2dydA12 GLU 76 HB3 -0.00 -0.13 -0.05 -0.04 1.99 1.76 2dydA12 GLU 76 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 2dydA12 GLU 76 HG3 0.01 0.03 0.08 -0.04 2.34 2.41 2dydA12 VAL 77 H -0.01 0.46 -0.15 -0.55 8.24 7.99 2dydA12 VAL 77 HA -0.02 -0.04 0.56 -0.75 4.13 3.87 2dydA12 VAL 77 HB -0.02 -0.00 0.11 -0.04 2.12 2.17 2dydA12 VAL 77 HG13 -0.01 0.03 0.11 -0.04 0.97 1.06 2dydA12 VAL 77 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 2dydA12 LEU 78 H -0.01 0.38 -0.09 -0.55 8.37 8.10 2dydA12 LEU 78 HA -0.01 0.18 0.73 -0.75 4.35 4.50 2dydA12 LEU 78 HB2 -0.01 0.00 -0.03 -0.04 1.64 1.56 2dydA12 LEU 78 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 2dydA12 LEU 78 HG -0.00 0.03 0.26 -0.04 1.64 1.88 2dydA12 LEU 78 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2dydA12 LEU 78 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 2dydA12 ARG 79 H -0.00 0.14 0.20 -0.55 8.46 8.24 2dydA12 ARG 79 HA -0.01 0.01 0.40 -0.75 4.34 3.98 2dydA12 ARG 79 HB2 -0.00 -0.10 0.11 -0.04 1.90 1.86 2dydA12 ARG 79 HB3 -0.00 -0.02 0.27 -0.04 1.80 2.01 2dydA12 ARG 79 HG2 0.00 -0.04 -0.18 -0.04 1.67 1.41 2dydA12 ARG 79 HG3 0.00 0.09 -0.55 -0.04 1.67 1.17 2dydA12 ARG 79 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.09 2dydA12 ARG 79 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 2dydA12 SER 80 H -0.00 0.18 -0.36 -0.55 8.46 7.74 2dydA12 SER 80 HA 0.00 0.15 0.87 -0.75 4.49 4.77 2dydA12 SER 80 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 2dydA12 SER 80 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2dydA12 ALA 81 H -0.01 0.28 -0.08 -0.55 8.40 8.05 2dydA12 ALA 81 HA -0.02 0.15 0.47 -0.75 4.34 4.18 2dydA12 ALA 81 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.37 2dydA12 GLN 82 H -0.04 0.22 -0.24 -0.55 8.47 7.86 2dydA12 GLN 82 HA -0.14 0.14 0.61 -0.75 4.36 4.21 2dydA12 GLN 82 HB2 -0.00 0.05 -0.23 -0.04 2.15 1.93 2dydA12 GLN 82 HB3 -0.04 -0.07 0.11 -0.04 2.02 1.97 2dydA12 GLN 82 HG2 -0.02 0.20 -0.09 -0.04 2.40 2.46 2dydA12 GLN 82 HG3 0.05 -0.07 -0.03 -0.04 2.39 2.31 2dydA12 GLN 82 HE21 0.21 -0.04 -0.02 -0.04 6.97 7.08 2dydA12 GLN 82 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 2dydA12 GLN 83 H -0.12 0.13 -0.07 -0.55 8.47 7.86 2dydA12 GLN 83 HA -0.07 0.02 0.36 -0.75 4.36 3.92 2dydA12 GLN 83 HB2 -0.08 0.00 0.09 -0.04 2.15 2.12 2dydA12 GLN 83 HB3 -0.06 0.01 -0.10 -0.04 2.02 1.83 2dydA12 GLN 83 HG2 -0.03 0.01 -0.04 -0.04 2.40 2.30 2dydA12 GLN 83 HG3 -0.04 -0.01 -0.01 -0.04 2.39 2.29 2dydA12 GLN 83 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 2dydA12 GLN 83 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 2dydA12 HIS 84 H 0.02 0.18 0.20 -0.55 8.41 8.27 2dydA12 HIS 84 HA -0.00 0.12 0.93 -0.75 4.63 4.92 2dydA12 HIS 84 HB2 -0.00 0.01 0.13 -0.04 3.26 3.36 2dydA12 HIS 84 HB3 -0.00 -0.04 -0.02 -0.04 3.20 3.10 2dydA12 HIS 84 HD2 -0.00 0.02 0.00 -0.04 6.97 6.94 2dydA12 HIS 84 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 2dydA12 THR 85 H 0.09 0.15 0.02 -0.55 8.28 7.99 2dydA12 THR 85 HA 0.04 0.21 0.55 -0.75 4.39 4.44 2dydA12 THR 85 HB 0.02 0.07 -0.18 -0.04 4.32 4.19 2dydA12 THR 85 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13