============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 14 0.840 -8.155 -9.136 14.571 -99.200 -91.000 TYR 32 0.840 2.771 -1.515 1.250 -99.200 -91.000 TRP 36 1.040 -1.854 -6.790 11.995 -99.200 -91.000 TRP6 36 1.020 -3.228 -6.474 10.117 -99.200 -91.000 TYR 39 0.840 -1.966 -10.993 16.609 -99.200 -91.000 TRP 46 1.040 6.869 -7.287 8.079 -99.200 -91.000 TRP6 46 1.020 7.773 -5.432 6.958 -99.200 -91.000 HIS 51 0.900 -2.570 -12.103 0.583 -99.200 -91.000 TYR 58 0.840 -6.111 1.838 6.840 -99.200 -91.000 HIS 60 0.900 -3.206 4.662 -2.829 -99.200 -91.000 PHE 62 1.000 4.464 2.755 4.646 -99.200 -91.000 HIS 66 0.900 8.451 4.362 4.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dntA12 GLY 1 HA2 -0.01 -0.08 0.20 -0.51 4.01 3.62 2dntA12 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.62 2dntA12 SER 2 H -0.01 0.21 0.13 -0.55 8.46 8.23 2dntA12 SER 2 HA -0.01 0.19 0.82 -0.75 4.49 4.73 2dntA12 SER 2 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.83 2dntA12 SER 2 HB2 -0.02 0.09 -0.15 -0.04 3.95 3.84 2dntA12 SER 3 H -0.02 0.38 0.20 -0.55 8.46 8.48 2dntA12 SER 3 HA -0.04 0.01 0.38 -0.75 4.49 4.09 2dntA12 SER 3 HB3 -0.02 0.23 -0.17 -0.04 3.93 3.94 2dntA12 SER 3 HB2 -0.02 -0.13 0.12 -0.04 3.95 3.88 2dntA12 GLY 4 H -0.04 -0.00 0.14 -0.55 8.43 7.98 2dntA12 GLY 4 HA2 -0.02 0.21 0.90 -0.51 4.01 4.60 2dntA12 GLY 4 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.81 2dntA12 SER 5 H -0.01 -0.08 0.13 -0.55 8.46 7.95 2dntA12 SER 5 HA 0.03 -0.10 0.42 -0.75 4.49 4.09 2dntA12 SER 5 HB3 0.01 0.05 0.03 -0.04 3.93 3.98 2dntA12 SER 5 HB2 0.01 0.08 -0.50 -0.04 3.95 3.50 2dntA12 SER 6 H 0.03 -0.01 0.09 -0.55 8.46 8.03 2dntA12 SER 6 HA 0.02 -0.08 0.37 -0.75 4.49 4.05 2dntA12 SER 6 HB3 0.00 0.16 0.02 -0.04 3.93 4.07 2dntA12 SER 6 HB2 0.01 0.10 -0.42 -0.04 3.95 3.59 2dntA12 GLY 7 H 0.01 0.04 0.04 -0.55 8.43 7.98 2dntA12 GLY 7 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 2dntA12 GLY 7 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 2dntA12 MET 8 H 0.01 0.12 -0.02 -0.55 8.47 8.03 2dntA12 MET 8 HA 0.00 0.11 0.43 -0.75 4.52 4.31 2dntA12 MET 8 HB3 -0.00 -0.19 0.02 -0.04 2.03 1.82 2dntA12 MET 8 HG3 -0.00 -0.00 -0.04 -0.04 2.56 2.48 2dntA12 MET 8 HE3 -0.00 -0.00 0.06 -0.04 2.10 2.11 2dntA12 MET 8 HB2 -0.00 0.28 -0.22 -0.04 2.15 2.17 2dntA12 MET 8 HG2 -0.00 -0.05 -0.05 -0.04 2.63 2.49 2dntA12 ALA 9 H 0.00 -0.01 0.15 -0.55 8.40 7.99 2dntA12 ALA 9 HA 0.00 0.26 0.98 -0.75 4.34 4.83 2dntA12 ALA 9 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2dntA12 SER 10 H 0.00 -0.02 0.16 -0.55 8.46 8.05 2dntA12 SER 10 HA 0.01 0.10 0.34 -0.75 4.49 4.18 2dntA12 SER 10 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2dntA12 SER 10 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2dntA12 GLU 11 H 0.01 0.19 0.13 -0.55 8.60 8.39 2dntA12 GLU 11 HA 0.01 0.10 0.73 -0.75 4.29 4.38 2dntA12 GLU 11 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2dntA12 GLU 11 HG3 0.01 0.10 -0.59 -0.04 2.34 1.82 2dntA12 GLU 11 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 2dntA12 GLU 11 HG2 0.01 0.07 -0.04 -0.04 2.34 2.33 2dntA12 GLU 12 H 0.03 0.20 0.10 -0.55 8.60 8.38 2dntA12 GLU 12 HA 0.04 0.21 1.02 -0.75 4.29 4.80 2dntA12 GLU 12 HB3 0.09 0.06 0.08 -0.04 1.99 2.17 2dntA12 GLU 12 HG3 0.05 0.00 -0.04 -0.04 2.34 2.32 2dntA12 GLU 12 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 2dntA12 GLU 12 HG2 0.03 0.05 -0.11 -0.04 2.34 2.28 2dntA12 LEU 13 H 0.06 0.11 0.16 -0.55 8.37 8.16 2dntA12 LEU 13 HA 0.10 0.10 0.44 -0.75 4.35 4.23 2dntA12 LEU 13 HB3 0.06 0.03 0.12 -0.04 1.64 1.81 2dntA12 LEU 13 HG 0.07 -0.15 0.18 -0.04 1.64 1.70 2dntA12 LEU 13 HD13 -0.09 0.01 -0.00 -0.04 0.93 0.81 2dntA12 LEU 13 HD23 0.00 0.02 0.09 -0.04 0.89 0.96 2dntA12 LEU 13 HB2 0.17 0.03 0.02 -0.04 1.64 1.81 2dntA12 TYR 14 H 0.21 0.06 -0.02 -0.55 8.29 7.99 2dntA12 TYR 14 HA 0.09 0.25 0.73 -0.75 4.56 4.86 2dntA12 TYR 14 HB3 0.26 -0.02 0.09 -0.04 2.98 3.27 2dntA12 TYR 14 HD2 0.17 -0.09 -0.27 -0.04 7.15 6.92 2dntA12 TYR 14 HE2 0.11 0.04 0.03 -0.04 6.85 6.99 2dntA12 TYR 14 HB2 0.00 -0.05 -0.05 -0.04 3.06 2.92 2dntA12 GLU 15 H 0.39 0.24 0.16 -0.55 8.60 8.85 2dntA12 GLU 15 HA 0.23 0.16 0.84 -0.75 4.29 4.76 2dntA12 GLU 15 HB3 0.09 0.03 -0.19 -0.04 1.99 1.88 2dntA12 GLU 15 HG3 0.03 0.07 -0.19 -0.04 2.34 2.21 2dntA12 GLU 15 HB2 0.11 0.04 0.00 -0.04 2.09 2.20 2dntA12 GLU 15 HG2 0.11 -0.07 0.06 -0.04 2.34 2.40 2dntA12 VAL 16 H 0.15 0.15 0.09 -0.55 8.24 8.08 2dntA12 VAL 16 HA -0.66 0.13 0.56 -0.75 4.13 3.41 2dntA12 VAL 16 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 2dntA12 VAL 16 HG13 -0.58 -0.01 -0.19 -0.04 0.97 0.14 2dntA12 VAL 16 HG23 0.18 0.02 -0.04 -0.04 0.95 1.07 2dntA12 GLU 17 H -0.69 0.31 0.23 -0.55 8.60 7.91 2dntA12 GLU 17 HA -0.32 0.08 0.43 -0.75 4.29 3.73 2dntA12 GLU 17 HB3 -0.43 -0.03 0.04 -0.04 1.99 1.53 2dntA12 GLU 17 HG3 -0.18 0.02 -0.09 -0.04 2.34 2.05 2dntA12 GLU 17 HB2 -0.20 -0.01 0.01 -0.04 2.09 1.85 2dntA12 GLU 17 HG2 -0.25 0.01 -0.30 -0.04 2.34 1.76 2dntA12 ARG 18 H -0.59 0.14 0.15 -0.55 8.46 7.61 2dntA12 ARG 18 HA -0.48 0.04 0.28 -0.75 4.34 3.42 2dntA12 ARG 18 HB3 -0.22 0.24 -0.22 -0.04 1.80 1.56 2dntA12 ARG 18 HG3 -0.15 0.14 -0.62 -0.04 1.67 0.99 2dntA12 ARG 18 HD3 -0.05 0.06 -0.07 -0.04 3.22 3.11 2dntA12 ARG 18 HB2 -0.12 0.01 0.15 -0.04 1.90 1.90 2dntA12 ARG 18 HG2 -0.23 -0.17 -0.24 -0.04 1.67 0.99 2dntA12 ARG 18 HD2 -0.08 -0.00 -0.13 -0.04 3.22 2.97 2dntA12 ILE 19 H -0.14 0.16 0.10 -0.55 8.25 7.82 2dntA12 ILE 19 HA -0.41 0.26 0.84 -0.75 4.18 4.12 2dntA12 ILE 19 HB -0.53 0.02 0.07 -0.04 1.89 1.41 2dntA12 ILE 19 HG13 -0.33 0.00 -0.17 -0.04 1.21 0.66 2dntA12 ILE 19 HG23 -1.35 -0.03 -0.01 -0.04 0.93 -0.51 2dntA12 ILE 19 HD13 -0.33 0.02 -0.19 -0.04 0.88 0.34 2dntA12 ILE 19 HG12 -0.17 -0.13 -0.12 -0.04 1.49 1.02 2dntA12 VAL 20 H -0.36 1.07 0.50 -0.55 8.24 8.90 2dntA12 VAL 20 HA -0.02 0.17 0.84 -0.75 4.13 4.37 2dntA12 VAL 20 HB -0.16 -0.02 -0.06 -0.04 2.12 1.84 2dntA12 VAL 20 HG13 -0.07 -0.01 0.00 -0.04 0.97 0.86 2dntA12 VAL 20 HG23 -0.28 0.01 -0.15 -0.04 0.95 0.48 2dntA12 ASP 21 H -0.42 0.30 0.32 -0.55 8.40 8.05 2dntA12 ASP 21 HA 0.19 0.22 0.50 -0.75 4.63 4.78 2dntA12 ASP 21 HB3 -0.49 -0.09 -0.08 -0.04 2.70 2.00 2dntA12 ASP 21 HB2 -0.11 0.04 -0.33 -0.04 2.71 2.27 2dntA12 LYS 22 H 0.32 0.30 0.13 -0.55 8.42 8.61 2dntA12 LYS 22 HA 0.12 0.13 0.76 -0.75 4.32 4.58 2dntA12 LYS 22 HB3 0.22 -0.00 -0.09 -0.04 1.79 1.88 2dntA12 LYS 22 HG3 -2.53 -0.10 -0.08 -0.04 1.46 -1.29 2dntA12 LYS 22 HD3 0.21 0.02 -0.09 -0.04 1.68 1.77 2dntA12 LYS 22 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 2dntA12 LYS 22 HB2 -0.48 0.06 0.16 -0.04 1.87 1.57 2dntA12 LYS 22 HG2 -0.44 0.14 -0.07 -0.04 1.46 1.05 2dntA12 LYS 22 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 2dntA12 LYS 22 HE2 -0.20 -0.06 -0.13 -0.04 2.99 2.56 2dntA12 ARG 23 H 0.22 0.56 0.37 -0.55 8.46 9.06 2dntA12 ARG 23 HA 0.04 0.17 0.70 -0.75 4.34 4.50 2dntA12 ARG 23 HB3 -0.13 0.10 0.05 -0.04 1.80 1.78 2dntA12 ARG 23 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 2dntA12 ARG 23 HD3 0.00 -0.05 0.17 -0.04 3.22 3.30 2dntA12 ARG 23 HB2 -0.01 -0.09 -0.15 -0.04 1.90 1.61 2dntA12 ARG 23 HG2 0.10 0.20 0.21 -0.04 1.67 2.14 2dntA12 ARG 23 HD2 -0.05 0.08 0.12 -0.04 3.22 3.34 2dntA12 LYS 24 H -0.05 0.21 0.20 -0.55 8.42 8.22 2dntA12 LYS 24 HA -0.06 0.37 1.06 -0.75 4.32 4.94 2dntA12 LYS 24 HB3 -0.03 0.08 -0.09 -0.04 1.79 1.71 2dntA12 LYS 24 HG3 -0.03 -0.10 -0.34 -0.04 1.46 0.95 2dntA12 LYS 24 HD3 -0.00 0.23 -0.10 -0.04 1.68 1.76 2dntA12 LYS 24 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2dntA12 LYS 24 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.73 2dntA12 LYS 24 HG2 -0.03 -0.09 -0.80 -0.04 1.46 0.50 2dntA12 LYS 24 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 2dntA12 LYS 24 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.79 2dntA12 ASN 25 H -0.06 0.22 0.21 -0.55 8.53 8.35 2dntA12 ASN 25 HA -0.10 0.29 0.85 -0.75 4.76 5.03 2dntA12 ASN 25 HB3 -0.08 0.02 0.17 -0.04 2.79 2.85 2dntA12 ASN 25 HD21 -0.06 -0.13 0.04 -0.04 7.03 6.84 2dntA12 ASN 25 HD22 -0.06 0.06 -0.10 -0.04 7.74 7.60 2dntA12 ASN 25 HB2 -0.06 -0.23 0.11 -0.04 2.88 2.66 2dntA12 LYS 26 H -0.06 0.19 0.16 -0.55 8.42 8.15 2dntA12 LYS 26 HA -0.04 0.14 0.34 -0.75 4.32 4.00 2dntA12 LYS 26 HB3 -0.04 0.03 0.13 -0.04 1.79 1.87 2dntA12 LYS 26 HG3 -0.05 -0.20 0.14 -0.04 1.46 1.31 2dntA12 LYS 26 HD3 -0.03 0.07 -0.32 -0.04 1.68 1.36 2dntA12 LYS 26 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 2dntA12 LYS 26 HB2 -0.03 0.07 0.06 -0.04 1.87 1.93 2dntA12 LYS 26 HG2 -0.04 0.05 0.05 -0.04 1.46 1.48 2dntA12 LYS 26 HD2 -0.03 -0.08 -0.10 -0.04 1.69 1.44 2dntA12 LYS 26 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2dntA12 LYS 27 H -0.04 -0.07 -0.36 -0.55 8.42 7.40 2dntA12 LYS 27 HA -0.02 0.15 0.45 -0.75 4.32 4.14 2dntA12 LYS 27 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.77 2dntA12 LYS 27 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 2dntA12 LYS 27 HD3 -0.02 0.04 0.00 -0.04 1.68 1.67 2dntA12 LYS 27 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2dntA12 LYS 27 HB2 -0.03 -0.14 0.07 -0.04 1.87 1.73 2dntA12 LYS 27 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.44 2dntA12 LYS 27 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 2dntA12 LYS 27 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2dntA12 GLY 28 H -0.03 -0.07 -0.14 -0.55 8.43 7.64 2dntA12 GLY 28 HA2 -0.02 0.10 0.22 -0.51 4.01 3.81 2dntA12 GLY 28 HA3 -0.01 0.22 0.83 -0.51 4.01 4.54 2dntA12 LYS 29 H -0.03 -0.13 0.09 -0.55 8.42 7.80 2dntA12 LYS 29 HA -0.01 0.15 0.63 -0.75 4.32 4.34 2dntA12 LYS 29 HB3 -0.02 0.06 0.02 -0.04 1.79 1.80 2dntA12 LYS 29 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 2dntA12 LYS 29 HD3 -0.00 0.06 -0.09 -0.04 1.68 1.61 2dntA12 LYS 29 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2dntA12 LYS 29 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.80 2dntA12 LYS 29 HG2 -0.02 -0.05 -0.16 -0.04 1.46 1.19 2dntA12 LYS 29 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2dntA12 LYS 29 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 2dntA12 THR 30 H 0.02 0.12 0.22 -0.55 8.28 8.08 2dntA12 THR 30 HA -0.04 0.23 0.73 -0.75 4.39 4.55 2dntA12 THR 30 HB 0.07 -0.13 0.20 -0.04 4.32 4.42 2dntA12 THR 30 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 2dntA12 GLU 31 H -0.05 0.90 0.43 -0.55 8.60 9.34 2dntA12 GLU 31 HA 0.15 0.11 0.86 -0.75 4.29 4.65 2dntA12 GLU 31 HB3 0.48 -0.03 -0.24 -0.04 1.99 2.16 2dntA12 GLU 31 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.06 2dntA12 GLU 31 HB2 0.08 0.06 -0.03 -0.04 2.09 2.16 2dntA12 GLU 31 HG2 0.03 -0.04 -0.63 -0.04 2.34 1.67 2dntA12 TYR 32 H 0.27 0.76 0.17 -0.55 8.29 8.94 2dntA12 TYR 32 HA -0.13 0.19 1.18 -0.75 4.56 5.05 2dntA12 TYR 32 HB3 -0.31 0.00 -0.01 -0.04 2.98 2.62 2dntA12 TYR 32 HD2 -0.38 0.01 -0.04 -0.04 7.15 6.70 2dntA12 TYR 32 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 2dntA12 TYR 32 HB2 -0.07 0.13 0.19 -0.04 3.06 3.26 2dntA12 LEU 33 H -0.77 0.44 -0.05 -0.55 8.37 7.44 2dntA12 LEU 33 HA -1.07 0.23 0.64 -0.75 4.35 3.40 2dntA12 LEU 33 HB3 -0.95 -0.16 0.14 -0.04 1.64 0.63 2dntA12 LEU 33 HG -0.54 -0.04 -0.26 -0.04 1.64 0.76 2dntA12 LEU 33 HD13 -0.76 0.07 -0.25 -0.04 0.93 -0.06 2dntA12 LEU 33 HD23 -0.23 0.00 -0.17 -0.04 0.89 0.45 2dntA12 LEU 33 HB2 -3.36 -0.00 -0.07 -0.04 1.64 -1.84 2dntA12 VAL 34 H -0.28 0.49 0.47 -0.55 8.24 8.38 2dntA12 VAL 34 HA -0.51 0.34 1.21 -0.75 4.13 4.42 2dntA12 VAL 34 HB -0.46 -0.05 -0.07 -0.04 2.12 1.50 2dntA12 VAL 34 HG13 0.14 0.07 0.10 -0.04 0.97 1.24 2dntA12 VAL 34 HG23 -1.83 -0.04 -0.02 -0.04 0.95 -0.98 2dntA12 ARG 35 H -0.64 0.21 0.29 -0.55 8.46 7.77 2dntA12 ARG 35 HA -0.36 0.18 0.69 -0.75 4.34 4.09 2dntA12 ARG 35 HB3 -0.25 -0.01 0.01 -0.04 1.80 1.51 2dntA12 ARG 35 HG3 -0.13 -0.01 -0.00 -0.04 1.67 1.49 2dntA12 ARG 35 HD3 -0.01 0.14 0.00 -0.04 3.22 3.31 2dntA12 ARG 35 HB2 -0.31 0.01 0.12 -0.04 1.90 1.68 2dntA12 ARG 35 HG2 -0.06 0.10 0.10 -0.04 1.67 1.77 2dntA12 ARG 35 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.03 2dntA12 TRP 36 H 0.06 0.42 0.22 -0.55 7.97 8.13 2dntA12 TRP 36 HA 0.09 0.06 0.61 -0.75 4.62 4.62 2dntA12 TRP 36 HB3 0.15 -0.02 0.14 -0.04 3.23 3.46 2dntA12 TRP 36 HD1 -0.15 -0.02 -0.11 -0.04 7.22 6.89 2dntA12 TRP 36 HE1 -0.17 -0.06 0.10 -0.04 10.20 10.03 2dntA12 TRP 36 HE3 0.11 -0.01 0.02 -0.04 7.59 7.67 2dntA12 TRP 36 HZ2 -0.09 -0.04 -0.07 -0.04 7.44 7.21 2dntA12 TRP 36 HZ3 0.03 -0.12 -0.38 -0.04 7.13 6.62 2dntA12 TRP 36 HH2 -0.02 -0.03 -0.09 -0.04 7.19 7.00 2dntA12 TRP 36 HB2 0.19 0.02 -0.05 -0.04 3.23 3.35 2dntA12 LYS 37 H 0.42 0.12 0.19 -0.55 8.42 8.60 2dntA12 LYS 37 HA 0.14 0.09 0.52 -0.75 4.32 4.31 2dntA12 LYS 37 HB3 0.15 -0.01 0.17 -0.04 1.79 2.07 2dntA12 LYS 37 HG3 0.10 0.03 -0.24 -0.04 1.46 1.31 2dntA12 LYS 37 HD3 -0.12 -0.00 0.04 -0.04 1.68 1.55 2dntA12 LYS 37 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2dntA12 LYS 37 HB2 0.08 0.03 0.11 -0.04 1.87 2.05 2dntA12 LYS 37 HG2 0.35 -0.03 -0.04 -0.04 1.46 1.69 2dntA12 LYS 37 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2dntA12 LYS 37 HE2 -0.07 0.02 0.00 -0.04 2.99 2.90 2dntA12 GLY 38 H 0.07 0.14 0.10 -0.55 8.43 8.20 2dntA12 GLY 38 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 2dntA12 GLY 38 HA3 -0.12 0.15 0.59 -0.51 4.01 4.12 2dntA12 TYR 39 H 0.20 0.31 -0.80 -0.55 8.29 7.46 2dntA12 TYR 39 HA 0.05 0.02 0.59 -0.75 4.56 4.47 2dntA12 TYR 39 HB3 0.11 0.03 -0.20 -0.04 2.98 2.88 2dntA12 TYR 39 HD2 0.04 -0.00 -0.08 -0.04 7.15 7.07 2dntA12 TYR 39 HE2 -0.23 -0.02 -0.03 -0.04 6.85 6.53 2dntA12 TYR 39 HB2 0.19 0.02 -0.02 -0.04 3.06 3.21 2dntA12 ASP 40 H 0.13 0.10 0.13 -0.55 8.40 8.21 2dntA12 ASP 40 HA 0.07 0.17 0.39 -0.75 4.63 4.51 2dntA12 ASP 40 HB3 0.05 -0.11 0.22 -0.04 2.70 2.82 2dntA12 ASP 40 HB2 0.07 -0.08 0.06 -0.04 2.71 2.72 2dntA12 SER 41 H 0.05 0.16 0.17 -0.55 8.46 8.29 2dntA12 SER 41 HA 0.02 0.16 0.48 -0.75 4.49 4.40 2dntA12 SER 41 HB3 0.03 -0.05 0.15 -0.04 3.93 4.03 2dntA12 SER 41 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 2dntA12 GLU 42 H 0.06 0.07 0.01 -0.55 8.60 8.19 2dntA12 GLU 42 HA 0.08 0.14 0.35 -0.75 4.29 4.11 2dntA12 GLU 42 HB3 0.06 0.06 -0.01 -0.04 1.99 2.07 2dntA12 GLU 42 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2dntA12 GLU 42 HB2 0.05 -0.08 0.08 -0.04 2.09 2.11 2dntA12 GLU 42 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 2dntA12 ASP 43 H 0.10 -0.09 -1.13 -0.55 8.40 6.73 2dntA12 ASP 43 HA 0.10 0.16 0.61 -0.75 4.63 4.74 2dntA12 ASP 43 HB3 0.33 0.02 -0.04 -0.04 2.70 2.97 2dntA12 ASP 43 HB2 0.21 0.08 -0.10 -0.04 2.71 2.85 2dntA12 ASP 44 H 0.09 0.20 -0.26 -0.55 8.40 7.88 2dntA12 ASP 44 HA 0.20 -0.06 0.33 -0.75 4.63 4.33 2dntA12 ASP 44 HB3 -0.11 0.02 -0.05 -0.04 2.70 2.53 2dntA12 ASP 44 HB2 -0.02 0.00 -0.01 -0.04 2.71 2.65 2dntA12 THR 45 H 0.40 0.23 0.25 -0.55 8.28 8.61 2dntA12 THR 45 HA 0.17 0.23 0.89 -0.75 4.39 4.92 2dntA12 THR 45 HB -0.01 -0.06 0.06 -0.04 4.32 4.28 2dntA12 THR 45 HG23 -0.28 0.05 -0.09 -0.04 1.22 0.86 2dntA12 TRP 46 H 0.32 0.21 0.09 -0.55 7.97 8.04 2dntA12 TRP 46 HA 0.08 0.19 0.84 -0.75 4.62 4.97 2dntA12 TRP 46 HB3 -0.00 -0.06 -0.19 -0.04 3.23 2.94 2dntA12 TRP 46 HD1 0.01 0.05 -0.23 -0.04 7.22 7.01 2dntA12 TRP 46 HE1 0.01 0.07 -0.17 -0.04 10.20 10.07 2dntA12 TRP 46 HE3 -0.05 -0.08 -0.54 -0.04 7.59 6.88 2dntA12 TRP 46 HZ2 0.01 0.05 -0.12 -0.04 7.44 7.34 2dntA12 TRP 46 HZ3 -0.08 -0.09 -0.14 -0.04 7.13 6.78 2dntA12 TRP 46 HH2 0.01 0.01 -0.15 -0.04 7.19 7.01 2dntA12 TRP 46 HB2 0.00 0.01 0.06 -0.04 3.23 3.26 2dntA12 GLU 47 H 0.18 0.61 0.23 -0.55 8.60 9.08 2dntA12 GLU 47 HA 0.16 0.24 0.97 -0.75 4.29 4.90 2dntA12 GLU 47 HB3 0.23 0.02 -0.09 -0.04 1.99 2.11 2dntA12 GLU 47 HG3 0.38 -0.01 -0.08 -0.04 2.34 2.58 2dntA12 GLU 47 HB2 0.30 0.04 0.10 -0.04 2.09 2.49 2dntA12 GLU 47 HG2 0.17 -0.02 -0.26 -0.04 2.34 2.19 2dntA12 PRO 48 HA 0.14 0.29 0.78 -0.51 4.44 5.15 2dntA12 PRO 48 HB3 -0.04 0.12 0.11 -0.04 2.02 2.16 2dntA12 PRO 48 HG3 -0.33 0.10 0.08 -0.04 2.03 1.84 2dntA12 PRO 48 HD3 0.01 0.30 0.28 -0.04 3.65 4.20 2dntA12 PRO 48 HB2 -0.05 -0.12 0.04 -0.04 2.28 2.11 2dntA12 PRO 48 HG2 -0.78 -0.01 0.10 -0.04 2.03 1.30 2dntA12 PRO 48 HD2 0.09 0.08 0.22 -0.04 3.68 4.03 2dntA12 GLU 49 H 0.26 0.34 0.16 -0.55 8.60 8.82 2dntA12 GLU 49 HA 0.09 0.09 0.32 -0.75 4.29 4.05 2dntA12 GLU 49 HB3 0.15 -0.01 0.06 -0.04 1.99 2.14 2dntA12 GLU 49 HG3 0.06 0.03 -0.01 -0.04 2.34 2.39 2dntA12 GLU 49 HB2 0.38 0.04 0.12 -0.04 2.09 2.59 2dntA12 GLU 49 HG2 -0.07 0.01 0.02 -0.04 2.34 2.27 2dntA12 GLN 50 H 0.11 0.10 -0.14 -0.55 8.47 8.00 2dntA12 GLN 50 HA 0.09 0.06 0.25 -0.75 4.36 4.01 2dntA12 GLN 50 HB3 0.11 -0.02 -0.02 -0.04 2.02 2.06 2dntA12 GLN 50 HG3 0.10 0.02 0.07 -0.04 2.39 2.54 2dntA12 GLN 50 HE21 0.06 0.01 -0.01 -0.04 6.97 7.00 2dntA12 GLN 50 HE22 0.05 0.01 -0.00 -0.04 7.69 7.71 2dntA12 GLN 50 HB2 0.08 -0.00 0.08 -0.04 2.15 2.27 2dntA12 GLN 50 HG2 0.18 0.02 -0.13 -0.04 2.40 2.43 2dntA12 HIS 51 H 0.21 0.27 -0.66 -0.55 8.41 7.69 2dntA12 HIS 51 HA 0.04 0.08 0.62 -0.75 4.63 4.62 2dntA12 HIS 51 HB3 0.06 -0.05 0.02 -0.04 3.20 3.19 2dntA12 HIS 51 HD2 0.04 -0.05 -0.25 -0.04 6.97 6.66 2dntA12 HIS 51 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2dntA12 HIS 51 HB2 0.08 0.12 0.16 -0.04 3.26 3.58 2dntA12 LEU 52 H 0.15 0.40 -0.05 -0.55 8.37 8.33 2dntA12 LEU 52 HA 0.13 0.06 0.49 -0.75 4.35 4.27 2dntA12 LEU 52 HB3 0.03 -0.10 0.03 -0.04 1.64 1.56 2dntA12 LEU 52 HG 0.16 0.01 -0.28 -0.04 1.64 1.49 2dntA12 LEU 52 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2dntA12 LEU 52 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 2dntA12 LEU 52 HB2 0.02 -0.01 0.12 -0.04 1.64 1.74 2dntA12 VAL 53 H 0.07 0.64 -0.07 -0.55 8.24 8.32 2dntA12 VAL 53 HA 0.04 0.05 0.60 -0.75 4.13 4.07 2dntA12 VAL 53 HB 0.03 0.05 0.11 -0.04 2.12 2.26 2dntA12 VAL 53 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 2dntA12 VAL 53 HG23 0.04 0.02 -0.04 -0.04 0.95 0.93 2dntA12 ASN 54 H 0.02 0.17 0.18 -0.55 8.53 8.36 2dntA12 ASN 54 HA -0.01 0.02 0.37 -0.75 4.76 4.38 2dntA12 ASN 54 HB3 0.02 0.02 0.19 -0.04 2.79 2.98 2dntA12 ASN 54 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 2dntA12 ASN 54 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 2dntA12 ASN 54 HB2 0.02 0.09 -0.46 -0.04 2.88 2.50 2dntA12 CYS 55 H 0.02 0.24 -0.70 -0.55 8.50 7.51 2dntA12 CYS 55 HA -0.05 0.20 0.85 -0.75 4.58 4.83 2dntA12 CYS 55 HB3 0.25 -0.08 0.09 -0.04 2.97 3.18 2dntA12 CYS 55 HB2 0.11 0.07 -0.26 -0.04 2.97 2.85 2dntA12 GLU 56 H -0.02 0.07 -0.09 -0.55 8.60 8.02 2dntA12 GLU 56 HA 0.03 0.13 0.39 -0.75 4.29 4.08 2dntA12 GLU 56 HB3 0.10 0.07 -0.07 -0.04 1.99 2.04 2dntA12 GLU 56 HG3 0.06 0.06 0.04 -0.04 2.34 2.47 2dntA12 GLU 56 HB2 0.02 -0.05 0.11 -0.04 2.09 2.14 2dntA12 GLU 56 HG2 0.26 0.01 0.03 -0.04 2.34 2.60 2dntA12 GLU 57 H -0.16 0.10 -0.32 -0.55 8.60 7.67 2dntA12 GLU 57 HA -0.12 0.09 0.28 -0.75 4.29 3.79 2dntA12 GLU 57 HB3 -0.63 -0.05 0.05 -0.04 1.99 1.33 2dntA12 GLU 57 HG3 -0.14 0.03 0.00 -0.04 2.34 2.20 2dntA12 GLU 57 HB2 -0.26 0.03 0.06 -0.04 2.09 1.88 2dntA12 GLU 57 HG2 -0.19 0.03 -0.21 -0.04 2.34 1.93 2dntA12 TYR 58 H -0.56 0.14 -0.19 -0.55 8.29 7.13 2dntA12 TYR 58 HA -0.01 0.07 0.38 -0.75 4.56 4.24 2dntA12 TYR 58 HB3 -0.11 -0.09 -0.00 -0.04 2.98 2.74 2dntA12 TYR 58 HD2 -0.06 0.00 0.05 -0.04 7.15 7.10 2dntA12 TYR 58 HE2 -0.03 -0.04 0.06 -0.04 6.85 6.79 2dntA12 TYR 58 HB2 -0.12 0.08 0.09 -0.04 3.06 3.07 2dntA12 ILE 59 H 0.01 0.32 -0.14 -0.55 8.25 7.89 2dntA12 ILE 59 HA -0.15 -0.01 0.36 -0.75 4.18 3.62 2dntA12 ILE 59 HB -0.16 0.06 0.17 -0.04 1.89 1.91 2dntA12 ILE 59 HG13 -0.24 0.02 0.05 -0.04 1.21 1.01 2dntA12 ILE 59 HG23 -0.53 -0.00 -0.10 -0.04 0.93 0.26 2dntA12 ILE 59 HD13 -0.34 -0.03 -0.03 -0.04 0.88 0.44 2dntA12 ILE 59 HG12 -0.98 -0.02 0.01 -0.04 1.49 0.45 2dntA12 HIS 60 H 0.15 1.04 -0.02 -0.55 8.41 9.03 2dntA12 HIS 60 HA 0.04 -0.04 0.35 -0.75 4.63 4.23 2dntA12 HIS 60 HB3 -0.00 -0.02 -0.02 -0.04 3.20 3.11 2dntA12 HIS 60 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 2dntA12 HIS 60 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 2dntA12 HIS 60 HB2 -0.03 0.13 0.14 -0.04 3.26 3.46 2dntA12 ASP 61 H 0.12 0.70 -0.05 -0.55 8.40 8.63 2dntA12 ASP 61 HA 0.08 0.01 0.41 -0.75 4.63 4.36 2dntA12 ASP 61 HB3 0.12 -0.01 0.17 -0.04 2.70 2.94 2dntA12 ASP 61 HB2 0.08 0.05 0.15 -0.04 2.71 2.95 2dntA12 PHE 62 H 0.22 0.89 0.17 -0.55 8.34 9.06 2dntA12 PHE 62 HA -0.01 0.00 0.38 -0.75 4.62 4.25 2dntA12 PHE 62 HB3 -0.03 0.06 0.19 -0.04 3.06 3.23 2dntA12 PHE 62 HD2 -0.02 0.16 -0.12 -0.04 7.28 7.26 2dntA12 PHE 62 HE2 -0.16 0.01 -0.33 -0.04 7.38 6.86 2dntA12 PHE 62 HZ -0.50 -0.07 -0.28 -0.04 7.32 6.44 2dntA12 PHE 62 HB2 -0.04 -0.09 0.13 -0.04 3.15 3.10 2dntA12 ASN 63 H 0.27 1.05 -0.10 -0.55 8.53 9.20 2dntA12 ASN 63 HA 0.04 -0.07 0.33 -0.75 4.76 4.31 2dntA12 ASN 63 HB3 0.05 -0.02 -0.06 -0.04 2.79 2.72 2dntA12 ASN 63 HD21 -0.03 -0.01 -0.18 -0.04 7.03 6.77 2dntA12 ASN 63 HD22 0.22 -0.09 -0.07 -0.04 7.74 7.76 2dntA12 ASN 63 HB2 0.08 0.18 0.15 -0.04 2.88 3.25 2dntA12 ARG 64 H 0.04 0.55 -0.15 -0.55 8.46 8.35 2dntA12 ARG 64 HA 0.01 -0.05 0.31 -0.75 4.34 3.86 2dntA12 ARG 64 HB3 0.02 -0.08 -0.02 -0.04 1.80 1.67 2dntA12 ARG 64 HG3 0.06 -0.09 -0.00 -0.04 1.67 1.60 2dntA12 ARG 64 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 2dntA12 ARG 64 HB2 0.03 0.13 0.23 -0.04 1.90 2.24 2dntA12 ARG 64 HG2 0.06 0.07 0.14 -0.04 1.67 1.89 2dntA12 ARG 64 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 2dntA12 ARG 65 H -0.03 0.52 -0.00 -0.55 8.46 8.40 2dntA12 ARG 65 HA -0.02 -0.03 0.32 -0.75 4.34 3.86 2dntA12 ARG 65 HB3 -0.05 -0.03 -0.04 -0.04 1.80 1.65 2dntA12 ARG 65 HG3 0.00 -0.08 -0.00 -0.04 1.67 1.55 2dntA12 ARG 65 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2dntA12 ARG 65 HB2 -0.07 0.02 0.16 -0.04 1.90 1.97 2dntA12 ARG 65 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 2dntA12 ARG 65 HD2 -0.01 0.10 0.08 -0.04 3.22 3.35 2dntA12 HIS 66 H -0.19 0.67 -0.11 -0.55 8.41 8.23 2dntA12 HIS 66 HA -0.20 -0.07 0.42 -0.75 4.63 4.02 2dntA12 HIS 66 HB3 -0.22 -0.07 0.06 -0.04 3.20 2.93 2dntA12 HIS 66 HD2 -0.27 0.02 -0.03 -0.04 6.97 6.65 2dntA12 HIS 66 HE1 0.15 -0.06 0.04 -0.04 7.75 7.84 2dntA12 HIS 66 HB2 -0.67 0.16 0.14 -0.04 3.26 2.85 2dntA12 THR 67 H -0.00 0.66 0.09 -0.55 8.28 8.48 2dntA12 THR 67 HA -0.03 -0.09 0.42 -0.75 4.39 3.94 2dntA12 THR 67 HB 0.00 -0.15 0.19 -0.04 4.32 4.32 2dntA12 THR 67 HG23 0.03 -0.07 0.07 -0.04 1.22 1.22 2dntA12 GLU 68 H -0.01 -0.03 0.19 -0.55 8.60 8.21 2dntA12 GLU 68 HA -0.02 0.29 0.86 -0.75 4.29 4.67 2dntA12 GLU 68 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 2dntA12 GLU 68 HG3 -0.03 0.08 -0.08 -0.04 2.34 2.26 2dntA12 GLU 68 HB2 -0.01 -0.07 0.10 -0.04 2.09 2.07 2dntA12 GLU 68 HG2 -0.02 0.02 0.05 -0.04 2.34 2.34 2dntA12 LYS 69 H -0.01 0.30 0.25 -0.55 8.42 8.41 2dntA12 LYS 69 HA 0.00 0.08 0.46 -0.75 4.32 4.10 2dntA12 LYS 69 HB3 0.00 -0.06 -0.08 -0.04 1.79 1.61 2dntA12 LYS 69 HG3 0.01 -0.14 0.15 -0.04 1.46 1.43 2dntA12 LYS 69 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2dntA12 LYS 69 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2dntA12 LYS 69 HB2 0.00 0.21 -0.48 -0.04 1.87 1.57 2dntA12 LYS 69 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 2dntA12 LYS 69 HD2 0.01 0.34 0.20 -0.04 1.69 2.19 2dntA12 LYS 69 HE2 0.01 -0.05 0.04 -0.04 2.99 2.95 2dntA12 GLN 70 H 0.00 0.18 0.05 -0.55 8.47 8.16 2dntA12 GLN 70 HA -0.00 0.24 0.92 -0.75 4.36 4.77 2dntA12 GLN 70 HB3 0.00 0.02 0.07 -0.04 2.02 2.06 2dntA12 GLN 70 HG3 0.00 0.02 0.06 -0.04 2.39 2.44 2dntA12 GLN 70 HE21 0.00 0.01 0.10 -0.04 6.97 7.05 2dntA12 GLN 70 HE22 0.00 -0.01 0.05 -0.04 7.69 7.69 2dntA12 GLN 70 HB2 0.00 0.02 0.24 -0.04 2.15 2.37 2dntA12 GLN 70 HG2 0.00 -0.01 0.07 -0.04 2.40 2.42 2dntA12 LYS 71 H -0.00 0.25 -0.54 -0.55 8.42 7.57 2dntA12 LYS 71 HA 0.00 0.18 0.83 -0.75 4.32 4.58 2dntA12 LYS 71 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2dntA12 LYS 71 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 2dntA12 LYS 71 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2dntA12 LYS 71 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2dntA12 LYS 71 HB2 0.00 -0.00 -0.14 -0.04 1.87 1.69 2dntA12 LYS 71 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 2dntA12 LYS 71 HD2 0.00 0.06 0.07 -0.04 1.69 1.78 2dntA12 LYS 71 HE2 0.00 0.00 -0.20 -0.04 2.99 2.75 2dntA12 GLU 72 H -0.00 0.31 -0.03 -0.55 8.60 8.33 2dntA12 GLU 72 HA -0.00 0.06 0.37 -0.75 4.29 3.97 2dntA12 GLU 72 HB3 -0.00 0.26 -0.03 -0.04 1.99 2.18 2dntA12 GLU 72 HG3 -0.00 -0.05 -0.10 -0.04 2.34 2.14 2dntA12 GLU 72 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.05 2dntA12 GLU 72 HG2 -0.01 0.04 -0.18 -0.04 2.34 2.15 2dntA12 SER 73 H -0.00 0.23 0.09 -0.55 8.46 8.23 2dntA12 SER 73 HA -0.00 0.18 1.05 -0.75 4.49 4.97 2dntA12 SER 73 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 2dntA12 SER 73 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2dntA12 GLY 74 H -0.00 0.18 0.12 -0.55 8.43 8.18 2dntA12 GLY 74 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2dntA12 GLY 74 HA3 -0.00 0.25 0.76 -0.51 4.01 4.51 2dntA12 PRO 75 HA -0.00 0.05 0.54 -0.51 4.44 4.52 2dntA12 PRO 75 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 2dntA12 PRO 75 HG3 -0.00 -0.00 0.11 -0.04 2.03 2.09 2dntA12 PRO 75 HD3 -0.00 0.05 0.19 -0.04 3.65 3.84 2dntA12 PRO 75 HB2 -0.00 0.04 0.24 -0.04 2.28 2.51 2dntA12 PRO 75 HG2 -0.00 0.06 0.13 -0.04 2.03 2.18 2dntA12 PRO 75 HD2 -0.00 0.18 0.15 -0.04 3.68 3.96 2dntA12 SER 76 H -0.01 0.48 0.03 -0.55 8.46 8.42 2dntA12 SER 76 HA -0.01 0.03 0.29 -0.75 4.49 4.05 2dntA12 SER 76 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.89 2dntA12 SER 76 HB2 -0.01 0.23 0.01 -0.04 3.95 4.14 2dntA12 SER 77 H -0.01 0.25 0.08 -0.55 8.46 8.23 2dntA12 SER 77 HA -0.01 0.17 0.74 -0.75 4.49 4.64 2dntA12 SER 77 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2dntA12 SER 77 HB2 -0.01 0.01 -0.27 -0.04 3.95 3.64 2dntA12 GLY 78 H -0.01 0.34 0.01 -0.55 8.43 8.23 2dntA12 GLY 78 HA2 -0.01 0.12 0.21 -0.51 4.01 3.82 2dntA12 GLY 78 HA3 -0.02 0.15 0.26 -0.51 4.01 3.89