============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 -14.562 2.867 -11.899 -99.200 -91.000 HIS 12 0.900 -18.106 -2.726 -12.504 -99.200 -91.000 PHE 23 1.000 -0.015 10.396 -7.965 -99.200 -91.000 TYR 25 0.840 -5.116 2.966 -2.557 -99.200 -91.000 TRP 27 1.040 -2.259 -4.678 -2.271 -99.200 -91.000 TRP6 27 1.020 -3.932 -5.501 -0.827 -99.200 -91.000 TRP 36 1.040 -5.302 -1.895 1.256 -99.200 -91.000 TRP6 36 1.020 -3.377 -3.171 1.740 -99.200 -91.000 TRP 49 1.040 5.756 -13.286 -3.475 -99.200 -91.000 TRP6 49 1.020 4.390 -14.464 -1.955 -99.200 -91.000 TYR 52 0.840 -1.376 -4.858 -10.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA12 MET 1 HA 0.04 -0.09 0.16 -0.75 4.52 3.88 1ijcA12 MET 1 HB2 0.04 -0.00 -0.03 -0.04 2.15 2.12 1ijcA12 MET 1 HB3 0.07 0.08 -0.12 -0.04 2.03 2.01 1ijcA12 MET 1 HG2 0.03 -0.23 -0.00 -0.04 2.63 2.39 1ijcA12 MET 1 HG3 0.03 0.02 -0.43 -0.04 2.56 2.13 1ijcA12 MET 1 HE3 0.08 -0.02 -0.58 -0.04 2.10 1.54 1ijcA12 GLU 2 H 0.05 0.04 0.11 -0.55 8.60 8.25 1ijcA12 GLU 2 HA 0.07 0.27 1.14 -0.75 4.29 5.01 1ijcA12 GLU 2 HB2 0.06 -0.12 0.13 -0.04 2.09 2.12 1ijcA12 GLU 2 HB3 0.10 0.03 -0.01 -0.04 1.99 2.07 1ijcA12 GLU 2 HG2 0.06 -0.05 -0.11 -0.04 2.34 2.19 1ijcA12 GLU 2 HG3 0.06 0.22 -0.25 -0.04 2.34 2.33 1ijcA12 CYS 3 H 0.10 0.40 0.17 -0.55 8.50 8.62 1ijcA12 CYS 3 HA 0.12 0.13 0.81 -0.75 4.58 4.88 1ijcA12 CYS 3 HB2 0.12 -0.05 -0.17 -0.04 2.97 2.82 1ijcA12 CYS 3 HB3 0.12 -0.05 -0.08 -0.04 2.97 2.93 1ijcA12 TYR 4 H 0.17 0.15 0.06 -0.55 8.29 8.13 1ijcA12 TYR 4 HA 0.03 0.36 1.05 -0.75 4.56 5.25 1ijcA12 TYR 4 HB2 0.02 0.20 0.18 -0.04 3.06 3.42 1ijcA12 TYR 4 HB3 0.01 -0.13 0.14 -0.04 2.98 2.96 1ijcA12 TYR 4 HD2 0.05 0.05 -0.09 -0.04 7.15 7.12 1ijcA12 TYR 4 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.80 1ijcA12 ARG 5 H -0.10 0.52 0.17 -0.55 8.46 8.50 1ijcA12 ARG 5 HA -0.02 0.14 0.83 -0.75 4.34 4.54 1ijcA12 ARG 5 HB2 -0.01 0.03 -0.06 -0.04 1.90 1.82 1ijcA12 ARG 5 HB3 0.02 0.44 -0.04 -0.04 1.80 2.18 1ijcA12 ARG 5 HG2 0.04 -0.07 -0.11 -0.04 1.67 1.48 1ijcA12 ARG 5 HG3 -0.03 0.07 -0.02 -0.04 1.67 1.65 1ijcA12 ARG 5 HD2 -0.04 -0.06 -0.21 -0.04 3.22 2.87 1ijcA12 ARG 5 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 1ijcA12 CYS 6 H -0.04 0.18 0.18 -0.55 8.50 8.27 1ijcA12 CYS 6 HA -0.11 -0.02 0.98 -0.75 4.58 4.68 1ijcA12 CYS 6 HB2 -0.07 -0.05 0.10 -0.04 2.97 2.91 1ijcA12 CYS 6 HB3 -0.06 0.02 0.19 -0.04 2.97 3.08 1ijcA12 GLY 7 H -0.09 0.22 0.13 -0.55 8.43 8.15 1ijcA12 GLY 7 HA2 -0.03 0.12 0.49 -0.51 4.01 4.08 1ijcA12 GLY 7 HA3 -0.05 -0.15 0.39 -0.51 4.01 3.69 1ijcA12 VAL 8 H -0.03 0.07 0.17 -0.55 8.24 7.91 1ijcA12 VAL 8 HA -0.02 0.16 0.47 -0.75 4.13 3.98 1ijcA12 VAL 8 HB -0.01 0.03 0.15 -0.04 2.12 2.24 1ijcA12 VAL 8 HG13 -0.02 -0.04 0.13 -0.04 0.97 1.00 1ijcA12 VAL 8 HG23 -0.02 0.02 -0.07 -0.04 0.95 0.85 1ijcA12 SER 9 H -0.03 -0.06 0.04 -0.55 8.46 7.86 1ijcA12 SER 9 HA -0.04 0.30 0.86 -0.75 4.49 4.85 1ijcA12 SER 9 HB2 -0.02 -0.06 -0.02 -0.04 3.95 3.81 1ijcA12 SER 9 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 1ijcA12 GLY 10 H -0.06 -0.12 -0.12 -0.55 8.43 7.59 1ijcA12 GLY 10 HA2 -0.12 0.27 0.92 -0.51 4.01 4.57 1ijcA12 GLY 10 HA3 -0.08 -0.00 0.28 -0.51 4.01 3.69 1ijcA12 CYS 11 H -0.41 0.19 0.14 -0.55 8.50 7.86 1ijcA12 CYS 11 HA -0.17 0.12 0.96 -0.75 4.58 4.73 1ijcA12 CYS 11 HB2 -0.27 -0.01 -0.06 -0.04 2.97 2.60 1ijcA12 CYS 11 HB3 -0.27 0.08 0.06 -0.04 2.97 2.80 1ijcA12 HIS 12 H -0.25 -0.04 -0.03 -0.55 8.41 7.55 1ijcA12 HIS 12 HA -0.23 0.31 0.87 -0.75 4.63 4.83 1ijcA12 HIS 12 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.32 1ijcA12 HIS 12 HB3 0.10 0.05 0.14 -0.04 3.20 3.45 1ijcA12 HIS 12 HD2 0.17 0.19 -0.14 -0.04 6.97 7.14 1ijcA12 HIS 12 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 1ijcA12 LEU 13 H -0.35 0.48 -0.18 -0.55 8.37 7.77 1ijcA12 LEU 13 HA -0.19 0.11 0.82 -0.75 4.35 4.34 1ijcA12 LEU 13 HB2 -0.15 0.19 0.02 -0.04 1.64 1.66 1ijcA12 LEU 13 HB3 -0.10 0.01 -0.09 -0.04 1.64 1.41 1ijcA12 LEU 13 HG -0.09 0.00 -0.18 -0.04 1.64 1.33 1ijcA12 LEU 13 HD13 -0.11 0.10 -0.12 -0.04 0.93 0.75 1ijcA12 LEU 13 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1ijcA12 LYS 14 H -0.13 0.17 0.14 -0.55 8.42 8.04 1ijcA12 LYS 14 HA -0.01 0.40 0.99 -0.75 4.32 4.94 1ijcA12 LYS 14 HB2 0.30 0.04 0.03 -0.04 1.87 2.20 1ijcA12 LYS 14 HB3 0.06 -0.04 0.16 -0.04 1.79 1.92 1ijcA12 LYS 14 HG2 0.05 -0.03 -0.28 -0.04 1.46 1.17 1ijcA12 LYS 14 HG3 0.11 0.02 -0.11 -0.04 1.46 1.44 1ijcA12 LYS 14 HD2 0.06 -0.02 0.04 -0.04 1.69 1.73 1ijcA12 LYS 14 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1ijcA12 LYS 14 HE2 0.14 0.03 -0.02 -0.04 2.99 3.09 1ijcA12 LYS 14 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 1ijcA12 ILE 15 H 0.04 0.40 0.14 -0.55 8.25 8.29 1ijcA12 ILE 15 HA 0.02 0.17 0.80 -0.75 4.18 4.41 1ijcA12 ILE 15 HB 0.02 0.02 -0.03 -0.04 1.89 1.87 1ijcA12 ILE 15 HG12 0.07 -0.10 -0.22 -0.04 1.49 1.20 1ijcA12 ILE 15 HG13 0.05 0.21 -0.38 -0.04 1.21 1.05 1ijcA12 ILE 15 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1ijcA12 ILE 15 HD13 0.04 0.03 0.00 -0.04 0.88 0.90 1ijcA12 THR 16 H 0.03 0.15 0.15 -0.55 8.28 8.07 1ijcA12 THR 16 HA 0.05 0.22 1.01 -0.75 4.39 4.92 1ijcA12 THR 16 HB 0.03 -0.06 0.12 -0.04 4.32 4.37 1ijcA12 THR 16 HG23 0.03 0.06 -0.07 -0.04 1.22 1.19 1ijcA12 CYS 17 H 0.05 0.70 0.30 -0.55 8.50 9.01 1ijcA12 CYS 17 HA 0.04 -0.05 0.70 -0.75 4.58 4.52 1ijcA12 CYS 17 HB2 0.06 0.55 0.06 -0.04 2.97 3.60 1ijcA12 CYS 17 HB3 0.06 -0.29 -0.03 -0.04 2.97 2.67 1ijcA12 SER 18 H 0.02 -0.01 0.23 -0.55 8.46 8.15 1ijcA12 SER 18 HA 0.02 0.24 0.84 -0.75 4.49 4.83 1ijcA12 SER 18 HB2 0.00 -0.13 0.09 -0.04 3.95 3.87 1ijcA12 SER 18 HB3 0.01 -0.00 0.13 -0.04 3.93 4.02 1ijcA12 ALA 19 H 0.01 0.15 0.12 -0.55 8.40 8.13 1ijcA12 ALA 19 HA 0.01 0.11 0.24 -0.75 4.34 3.95 1ijcA12 ALA 19 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1ijcA12 GLU 20 H -0.01 -0.13 -0.76 -0.55 8.60 7.16 1ijcA12 GLU 20 HA -0.03 0.04 0.40 -0.75 4.29 3.95 1ijcA12 GLU 20 HB2 -0.03 -0.01 -0.05 -0.04 2.09 1.97 1ijcA12 GLU 20 HB3 -0.03 -0.00 0.05 -0.04 1.99 1.96 1ijcA12 GLU 20 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1ijcA12 GLU 20 HG3 -0.01 -0.08 -0.05 -0.04 2.34 2.16 1ijcA12 GLU 21 H -0.00 0.14 0.04 -0.55 8.60 8.23 1ijcA12 GLU 21 HA -0.02 0.10 0.59 -0.75 4.29 4.20 1ijcA12 GLU 21 HB2 0.03 -0.03 -0.05 -0.04 2.09 2.00 1ijcA12 GLU 21 HB3 -0.00 -0.08 -0.42 -0.04 1.99 1.45 1ijcA12 GLU 21 HG2 -0.02 0.06 -0.10 -0.04 2.34 2.24 1ijcA12 GLU 21 HG3 -0.02 -0.10 -0.13 -0.04 2.34 2.04 1ijcA12 THR 22 H 0.06 0.21 0.17 -0.55 8.28 8.17 1ijcA12 THR 22 HA 0.10 0.24 0.68 -0.75 4.39 4.66 1ijcA12 THR 22 HB 0.07 0.09 -0.28 -0.04 4.32 4.16 1ijcA12 THR 22 HG23 0.20 0.00 -0.10 -0.04 1.22 1.28 1ijcA12 PHE 23 H 0.24 0.20 0.28 -0.55 8.34 8.51 1ijcA12 PHE 23 HA 0.04 0.28 0.93 -0.75 4.62 5.11 1ijcA12 PHE 23 HB2 0.01 0.33 0.08 -0.04 3.15 3.53 1ijcA12 PHE 23 HB3 0.05 -0.14 -0.05 -0.04 3.06 2.87 1ijcA12 PHE 23 HD2 0.02 -0.10 -0.38 -0.04 7.28 6.78 1ijcA12 PHE 23 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 1ijcA12 PHE 23 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 1ijcA12 CYS 24 H 0.02 0.44 0.20 -0.55 8.50 8.61 1ijcA12 CYS 24 HA 0.20 0.38 1.06 -0.75 4.58 5.47 1ijcA12 CYS 24 HB2 0.02 -0.07 0.11 -0.04 2.97 2.99 1ijcA12 CYS 24 HB3 0.07 -0.01 0.02 -0.04 2.97 3.01 1ijcA12 TYR 25 H 0.53 0.51 0.18 -0.55 8.29 8.96 1ijcA12 TYR 25 HA 0.08 0.21 0.90 -0.75 4.56 4.99 1ijcA12 TYR 25 HB2 0.09 -0.09 -0.10 -0.04 3.06 2.92 1ijcA12 TYR 25 HB3 0.09 -0.01 -0.06 -0.04 2.98 2.95 1ijcA12 TYR 25 HD2 0.09 0.10 -0.16 -0.04 7.15 7.13 1ijcA12 TYR 25 HE2 0.05 -0.11 -0.27 -0.04 6.85 6.47 1ijcA12 LYS 26 H 0.03 0.55 0.23 -0.55 8.42 8.67 1ijcA12 LYS 26 HA -0.20 0.18 0.94 -0.75 4.32 4.49 1ijcA12 LYS 26 HB2 -0.16 0.02 0.04 -0.04 1.87 1.73 1ijcA12 LYS 26 HB3 -0.07 0.03 -0.03 -0.04 1.79 1.68 1ijcA12 LYS 26 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.45 1ijcA12 LYS 26 HG3 -0.09 -0.06 0.32 -0.04 1.46 1.59 1ijcA12 LYS 26 HD2 -0.02 -0.13 0.02 -0.04 1.69 1.52 1ijcA12 LYS 26 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 1ijcA12 LYS 26 HE2 -0.13 -0.04 0.04 -0.04 2.99 2.82 1ijcA12 LYS 26 HE3 -0.25 0.03 0.02 -0.04 2.99 2.74 1ijcA12 TRP 27 H 0.10 0.40 -0.11 -0.55 7.97 7.81 1ijcA12 TRP 27 HA -0.16 0.35 1.03 -0.75 4.62 5.08 1ijcA12 TRP 27 HB2 0.22 -0.02 -0.04 -0.04 3.23 3.34 1ijcA12 TRP 27 HB3 0.36 -0.00 0.09 -0.04 3.23 3.64 1ijcA12 TRP 27 HD1 0.13 -0.00 -0.12 -0.04 7.22 7.19 1ijcA12 TRP 27 HE1 0.05 -0.04 -0.08 -0.04 10.20 10.09 1ijcA12 TRP 27 HE3 -0.39 -0.42 -0.14 -0.04 7.59 6.61 1ijcA12 TRP 27 HZ2 -0.30 -0.04 -0.12 -0.04 7.44 6.94 1ijcA12 TRP 27 HZ3 -1.31 -0.08 -0.55 -0.04 7.13 5.15 1ijcA12 TRP 27 HH2 -0.78 -0.04 -0.11 -0.04 7.19 6.21 1ijcA12 LEU 28 H -0.93 0.22 0.16 -0.55 8.37 7.28 1ijcA12 LEU 28 HA -1.06 0.30 1.01 -0.75 4.35 3.83 1ijcA12 LEU 28 HB2 -0.39 0.06 -0.12 -0.04 1.64 1.14 1ijcA12 LEU 28 HB3 -0.36 -0.02 0.12 -0.04 1.64 1.34 1ijcA12 LEU 28 HG -0.35 -0.06 -0.28 -0.04 1.64 0.92 1ijcA12 LEU 28 HD13 -0.39 0.03 0.01 -0.04 0.93 0.54 1ijcA12 LEU 28 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.66 1ijcA12 ASN 29 H -1.04 0.65 0.19 -0.55 8.53 7.79 1ijcA12 ASN 29 HA -0.49 0.19 1.01 -0.75 4.76 4.72 1ijcA12 ASN 29 HB2 -0.86 0.11 -0.02 -0.04 2.88 2.07 1ijcA12 ASN 29 HB3 -0.36 -0.26 0.28 -0.04 2.79 2.42 1ijcA12 ASN 29 HD21 0.63 0.06 -0.03 -0.04 7.03 7.65 1ijcA12 ASN 29 HD22 0.13 0.05 -0.02 -0.04 7.74 7.86 1ijcA12 LYS 30 H -0.22 0.62 0.13 -0.55 8.42 8.39 1ijcA12 LYS 30 HA -0.13 0.14 0.56 -0.75 4.32 4.14 1ijcA12 LYS 30 HB2 -0.08 0.13 0.30 -0.04 1.87 2.18 1ijcA12 LYS 30 HB3 -0.03 -0.00 0.27 -0.04 1.79 1.99 1ijcA12 LYS 30 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.36 1ijcA12 LYS 30 HG3 -0.10 0.06 0.02 -0.04 1.46 1.40 1ijcA12 LYS 30 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.64 1ijcA12 LYS 30 HD3 -0.00 0.06 0.08 -0.04 1.68 1.77 1ijcA12 LYS 30 HE2 0.01 -0.02 0.10 -0.04 2.99 3.04 1ijcA12 LYS 30 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 1ijcA12 ILE 31 H -0.12 -0.19 -0.90 -0.55 8.25 6.49 1ijcA12 ILE 31 HA -0.00 0.29 0.90 -0.75 4.18 4.61 1ijcA12 ILE 31 HB -0.02 -0.09 -0.01 -0.04 1.89 1.73 1ijcA12 ILE 31 HG12 -0.04 -0.12 -0.55 -0.04 1.49 0.75 1ijcA12 ILE 31 HG13 -0.04 -0.04 -0.09 -0.04 1.21 1.00 1ijcA12 ILE 31 HG23 0.05 0.02 -0.06 -0.04 0.93 0.89 1ijcA12 ILE 31 HD13 0.15 0.04 0.00 -0.04 0.88 1.04 1ijcA12 SER 32 H -0.08 -0.13 0.09 -0.55 8.46 7.79 1ijcA12 SER 32 HA -0.02 0.31 0.92 -0.75 4.49 4.94 1ijcA12 SER 32 HB2 0.01 -0.09 0.07 -0.04 3.95 3.90 1ijcA12 SER 32 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 1ijcA12 ASN 33 H -0.14 0.13 0.17 -0.55 8.53 8.14 1ijcA12 ASN 33 HA -0.18 0.11 0.39 -0.75 4.76 4.33 1ijcA12 ASN 33 HB2 -0.07 -0.05 -0.34 -0.04 2.88 2.37 1ijcA12 ASN 33 HB3 -0.08 0.16 0.24 -0.04 2.79 3.07 1ijcA12 ASN 33 HD21 -0.08 -0.02 -0.01 -0.04 7.03 6.88 1ijcA12 ASN 33 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 1ijcA12 GLU 34 H -0.19 -0.17 -0.34 -0.55 8.60 7.36 1ijcA12 GLU 34 HA -0.13 0.18 0.48 -0.75 4.29 4.06 1ijcA12 GLU 34 HB2 0.05 -0.12 0.03 -0.04 2.09 2.01 1ijcA12 GLU 34 HB3 0.23 -0.01 -0.14 -0.04 1.99 2.02 1ijcA12 GLU 34 HG2 -0.17 0.00 -0.03 -0.04 2.34 2.09 1ijcA12 GLU 34 HG3 -0.07 0.09 0.02 -0.04 2.34 2.34 1ijcA12 ARG 35 H -0.11 0.23 0.16 -0.55 8.46 8.18 1ijcA12 ARG 35 HA -0.38 0.27 0.93 -0.75 4.34 4.41 1ijcA12 ARG 35 HB2 -0.09 -0.07 0.13 -0.04 1.90 1.83 1ijcA12 ARG 35 HB3 -0.22 0.06 0.13 -0.04 1.80 1.73 1ijcA12 ARG 35 HG2 -0.19 -0.09 -0.27 -0.04 1.67 1.08 1ijcA12 ARG 35 HG3 -0.10 0.04 0.10 -0.04 1.67 1.67 1ijcA12 ARG 35 HD2 -0.17 0.11 -0.07 -0.04 3.22 3.05 1ijcA12 ARG 35 HD3 -0.12 0.00 -0.00 -0.04 3.22 3.06 1ijcA12 TRP 36 H 0.77 0.33 0.05 -0.55 7.97 8.57 1ijcA12 TRP 36 HA 0.12 0.22 0.82 -0.75 4.62 5.03 1ijcA12 TRP 36 HB2 0.39 -0.09 0.11 -0.04 3.23 3.60 1ijcA12 TRP 36 HB3 0.43 0.03 0.07 -0.04 3.23 3.72 1ijcA12 TRP 36 HD1 0.12 0.09 -0.04 -0.04 7.22 7.35 1ijcA12 TRP 36 HE1 -0.07 0.03 -0.07 -0.04 10.20 10.05 1ijcA12 TRP 36 HE3 -2.12 -0.04 -0.10 -0.04 7.59 5.28 1ijcA12 TRP 36 HZ2 -0.28 0.02 -0.06 -0.04 7.44 7.08 1ijcA12 TRP 36 HZ3 -1.55 -0.01 -0.09 -0.04 7.13 5.45 1ijcA12 TRP 36 HH2 -0.52 0.01 -0.06 -0.04 7.19 6.57 1ijcA12 LEU 37 H 0.01 0.33 -0.06 -0.55 8.37 8.10 1ijcA12 LEU 37 HA -0.48 0.57 1.23 -0.75 4.35 4.93 1ijcA12 LEU 37 HB2 -0.06 -0.10 0.20 -0.04 1.64 1.64 1ijcA12 LEU 37 HB3 -0.05 0.25 0.16 -0.04 1.64 1.96 1ijcA12 LEU 37 HG -0.12 -0.03 0.11 -0.04 1.64 1.57 1ijcA12 LEU 37 HD13 -0.11 -0.06 -0.18 -0.04 0.93 0.54 1ijcA12 LEU 37 HD23 -0.02 0.09 -0.04 -0.04 0.89 0.88 1ijcA12 GLY 38 H -0.21 0.53 0.27 -0.55 8.43 8.47 1ijcA12 GLY 38 HA2 0.13 -0.03 0.17 -0.51 4.01 3.78 1ijcA12 GLY 38 HA3 0.31 0.10 0.46 -0.51 4.01 4.36 1ijcA12 CYS 39 H 0.20 0.14 0.10 -0.55 8.50 8.39 1ijcA12 CYS 39 HA 0.20 0.52 0.98 -0.75 4.58 5.52 1ijcA12 CYS 39 HB2 0.08 -0.06 0.04 -0.04 2.97 2.99 1ijcA12 CYS 39 HB3 0.09 0.05 -0.13 -0.04 2.97 2.94 1ijcA12 ALA 40 H 0.13 0.60 0.26 -0.55 8.40 8.84 1ijcA12 ALA 40 HA -0.13 0.14 0.79 -0.75 4.34 4.39 1ijcA12 ALA 40 HB3 -0.26 0.05 -0.07 -0.04 1.41 1.08 1ijcA12 LYS 41 H -0.14 0.11 0.16 -0.55 8.42 8.00 1ijcA12 LYS 41 HA -0.15 0.17 0.80 -0.75 4.32 4.38 1ijcA12 LYS 41 HB2 -0.14 -0.03 0.00 -0.04 1.87 1.67 1ijcA12 LYS 41 HB3 -0.12 0.25 0.17 -0.04 1.79 2.05 1ijcA12 LYS 41 HG2 -0.09 0.03 -0.04 -0.04 1.46 1.32 1ijcA12 LYS 41 HG3 -0.10 -0.14 0.05 -0.04 1.46 1.24 1ijcA12 LYS 41 HD2 -0.12 0.02 0.02 -0.04 1.69 1.58 1ijcA12 LYS 41 HD3 -0.10 0.02 0.01 -0.04 1.68 1.57 1ijcA12 LYS 41 HE2 -0.17 -0.20 0.16 -0.04 2.99 2.74 1ijcA12 LYS 41 HE3 -0.16 0.04 0.02 -0.04 2.99 2.85 1ijcA12 THR 42 H -0.17 -0.03 0.01 -0.55 8.28 7.54 1ijcA12 THR 42 HA -0.31 0.28 0.86 -0.75 4.39 4.47 1ijcA12 THR 42 HB -0.13 0.06 0.09 -0.04 4.32 4.30 1ijcA12 THR 42 HG23 -0.13 -0.03 -0.05 -0.04 1.22 0.97 1ijcA12 CYS 43 H -0.03 0.21 0.12 -0.55 8.50 8.25 1ijcA12 CYS 43 HA 0.13 0.15 0.86 -0.75 4.58 4.96 1ijcA12 CYS 43 HB2 0.28 0.08 -0.05 -0.04 2.97 3.23 1ijcA12 CYS 43 HB3 0.11 0.05 0.10 -0.04 2.97 3.18 1ijcA12 THR 44 H 0.09 0.14 -0.01 -0.55 8.28 7.94 1ijcA12 THR 44 HA -0.00 0.27 0.78 -0.75 4.39 4.68 1ijcA12 THR 44 HB -0.10 0.00 -0.22 -0.04 4.32 3.96 1ijcA12 THR 44 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 1ijcA12 GLU 45 H 0.10 0.02 -0.15 -0.55 8.60 8.02 1ijcA12 GLU 45 HA 0.16 0.06 0.18 -0.75 4.29 3.93 1ijcA12 GLU 45 HB2 0.10 -0.07 0.11 -0.04 2.09 2.20 1ijcA12 GLU 45 HB3 0.11 0.01 0.01 -0.04 1.99 2.08 1ijcA12 GLU 45 HG2 0.16 0.47 0.45 -0.04 2.34 3.38 1ijcA12 GLU 45 HG3 0.12 -0.13 0.17 -0.04 2.34 2.45 1ijcA12 ILE 46 H 0.22 0.16 0.25 -0.55 8.25 8.34 1ijcA12 ILE 46 HA 0.13 0.21 0.89 -0.75 4.18 4.66 1ijcA12 ILE 46 HB 0.42 -0.13 0.15 -0.04 1.89 2.28 1ijcA12 ILE 46 HG12 0.07 -0.04 -0.04 -0.04 1.49 1.43 1ijcA12 ILE 46 HG13 0.10 0.39 -0.55 -0.04 1.21 1.11 1ijcA12 ILE 46 HG23 0.18 -0.01 -0.08 -0.04 0.93 0.98 1ijcA12 ILE 46 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.78 1ijcA12 ASP 47 H 0.13 0.24 -0.03 -0.55 8.40 8.18 1ijcA12 ASP 47 HA 0.16 0.19 0.98 -0.75 4.63 5.21 1ijcA12 ASP 47 HB2 0.06 0.09 0.13 -0.04 2.71 2.95 1ijcA12 ASP 47 HB3 0.14 -0.03 0.06 -0.04 2.70 2.83 1ijcA12 THR 48 H 0.05 0.61 0.08 -0.55 8.28 8.47 1ijcA12 THR 48 HA 0.10 0.22 0.80 -0.75 4.39 4.75 1ijcA12 THR 48 HB -0.48 -0.08 0.26 -0.04 4.32 3.98 1ijcA12 THR 48 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 1ijcA12 TRP 49 H -0.77 -0.04 0.23 -0.55 7.97 6.84 1ijcA12 TRP 49 HA 0.02 0.30 0.92 -0.75 4.62 5.11 1ijcA12 TRP 49 HB2 0.02 0.05 0.01 -0.04 3.23 3.26 1ijcA12 TRP 49 HB3 0.02 0.07 0.05 -0.04 3.23 3.33 1ijcA12 TRP 49 HD1 0.04 0.05 -0.00 -0.04 7.22 7.27 1ijcA12 TRP 49 HE1 0.05 0.04 0.04 -0.04 10.20 10.28 1ijcA12 TRP 49 HE3 0.02 0.06 -0.14 -0.04 7.59 7.49 1ijcA12 TRP 49 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 1ijcA12 TRP 49 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1ijcA12 TRP 49 HH2 0.04 0.02 -0.00 -0.04 7.19 7.21 1ijcA12 ASN 50 H -0.70 -0.18 0.22 -0.55 8.53 7.32 1ijcA12 ASN 50 HA -0.01 0.32 0.93 -0.75 4.76 5.25 1ijcA12 ASN 50 HB2 -0.18 -0.14 -0.04 -0.04 2.88 2.48 1ijcA12 ASN 50 HB3 0.05 0.13 -0.02 -0.04 2.79 2.91 1ijcA12 ASN 50 HD21 -1.59 0.02 0.01 -0.04 7.03 5.43 1ijcA12 ASN 50 HD22 -0.27 0.08 -0.04 -0.04 7.74 7.47 1ijcA12 VAL 51 H -0.32 -0.17 0.18 -0.55 8.24 7.38 1ijcA12 VAL 51 HA -0.23 0.50 1.15 -0.75 4.13 4.80 1ijcA12 VAL 51 HB 0.00 -0.12 0.17 -0.04 2.12 2.13 1ijcA12 VAL 51 HG13 0.52 0.06 -0.12 -0.04 0.97 1.39 1ijcA12 VAL 51 HG23 0.25 0.01 0.01 -0.04 0.95 1.18 1ijcA12 TYR 52 H -0.27 0.44 0.34 -0.55 8.29 8.25 1ijcA12 TYR 52 HA 0.03 0.24 0.98 -0.75 4.56 5.05 1ijcA12 TYR 52 HB2 -0.04 0.07 -0.08 -0.04 3.06 2.97 1ijcA12 TYR 52 HB3 -0.13 -0.01 0.05 -0.04 2.98 2.85 1ijcA12 TYR 52 HD2 -0.02 -0.01 -0.14 -0.04 7.15 6.94 1ijcA12 TYR 52 HE2 0.00 -0.01 -0.14 -0.04 6.85 6.66 1ijcA12 ASN 53 H 0.29 0.35 0.02 -0.55 8.53 8.65 1ijcA12 ASN 53 HA -0.05 0.48 1.05 -0.75 4.76 5.49 1ijcA12 ASN 53 HB2 0.73 -0.01 -0.03 -0.04 2.88 3.53 1ijcA12 ASN 53 HB3 0.31 -0.25 0.20 -0.04 2.79 3.00 1ijcA12 ASN 53 HD21 0.18 0.57 -0.99 -0.04 7.03 6.75 1ijcA12 ASN 53 HD22 0.23 -0.12 -0.47 -0.04 7.74 7.34 1ijcA12 LYS 54 H -0.11 0.56 0.16 -0.55 8.42 8.47 1ijcA12 LYS 54 HA 0.15 0.10 0.99 -0.75 4.32 4.81 1ijcA12 LYS 54 HB2 0.36 0.03 -0.04 -0.04 1.87 2.18 1ijcA12 LYS 54 HB3 0.03 0.06 0.09 -0.04 1.79 1.92 1ijcA12 LYS 54 HG2 0.08 0.12 -0.45 -0.04 1.46 1.17 1ijcA12 LYS 54 HG3 0.13 0.01 -0.04 -0.04 1.46 1.51 1ijcA12 LYS 54 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1ijcA12 LYS 54 HD3 0.04 0.02 -0.21 -0.04 1.68 1.49 1ijcA12 LYS 54 HE2 0.25 -0.02 -0.02 -0.04 2.99 3.16 1ijcA12 LYS 54 HE3 0.09 0.03 -0.00 -0.04 2.99 3.06 1ijcA12 CYS 55 H 0.11 0.14 0.18 -0.55 8.50 8.37 1ijcA12 CYS 55 HA 0.13 0.29 0.87 -0.75 4.58 5.12 1ijcA12 CYS 55 HB2 0.14 0.06 -0.00 -0.04 2.97 3.12 1ijcA12 CYS 55 HB3 0.24 0.09 -0.01 -0.04 2.97 3.25 1ijcA12 CYS 56 H -0.03 0.26 0.26 -0.55 8.50 8.44 1ijcA12 CYS 56 HA -0.16 0.21 0.89 -0.75 4.58 4.77 1ijcA12 CYS 56 HB2 -0.03 0.14 -0.02 -0.04 2.97 3.02 1ijcA12 CYS 56 HB3 -0.09 -0.08 0.09 -0.04 2.97 2.85 1ijcA12 THR 57 H -0.21 0.15 0.17 -0.55 8.28 7.84 1ijcA12 THR 57 HA -0.45 0.27 0.86 -0.75 4.39 4.32 1ijcA12 THR 57 HB -0.51 0.07 0.09 -0.04 4.32 3.93 1ijcA12 THR 57 HG23 -0.35 -0.05 -0.17 -0.04 1.22 0.60 1ijcA12 THR 58 H -0.10 0.03 0.11 -0.55 8.28 7.76 1ijcA12 THR 58 HA -0.03 0.23 0.94 -0.75 4.39 4.78 1ijcA12 THR 58 HB -0.03 0.04 0.09 -0.04 4.32 4.38 1ijcA12 THR 58 HG23 -0.06 -0.08 0.02 -0.04 1.22 1.07 1ijcA12 ASN 59 H -0.01 0.11 0.13 -0.55 8.53 8.21 1ijcA12 ASN 59 HA 0.01 0.06 0.42 -0.75 4.76 4.49 1ijcA12 ASN 59 HB2 0.01 0.00 0.14 -0.04 2.88 2.98 1ijcA12 ASN 59 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 1ijcA12 ASN 59 HD21 -0.04 0.02 -0.21 -0.04 7.03 6.76 1ijcA12 ASN 59 HD22 -0.03 -0.04 -0.17 -0.04 7.74 7.45 1ijcA12 LEU 60 H 0.02 0.36 0.24 -0.55 8.37 8.45 1ijcA12 LEU 60 HA 0.00 0.02 0.30 -0.75 4.35 3.91 1ijcA12 LEU 60 HB2 -0.15 0.01 -0.11 -0.04 1.64 1.35 1ijcA12 LEU 60 HB3 -0.39 0.03 0.03 -0.04 1.64 1.26 1ijcA12 LEU 60 HG 0.02 -0.03 0.03 -0.04 1.64 1.61 1ijcA12 LEU 60 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1ijcA12 LEU 60 HD23 0.12 0.01 -0.15 -0.04 0.89 0.83 1ijcA12 CYS 61 H -0.01 0.20 -0.59 -0.55 8.50 7.55 1ijcA12 CYS 61 HA -0.04 0.09 0.40 -0.75 4.58 4.27 1ijcA12 CYS 61 HB2 -0.04 0.23 0.05 -0.04 2.97 3.17 1ijcA12 CYS 61 HB3 -0.03 -0.06 -0.02 -0.04 2.97 2.83 1ijcA12 ASN 62 H -0.00 0.04 -0.36 -0.55 8.53 7.66 1ijcA12 ASN 62 HA -0.00 0.17 0.88 -0.75 4.76 5.06 1ijcA12 ASN 62 HB2 0.00 -0.01 -0.06 -0.04 2.88 2.78 1ijcA12 ASN 62 HB3 0.01 0.08 -0.15 -0.04 2.79 2.69 1ijcA12 ASN 62 HD21 -0.02 0.01 -0.29 -0.04 7.03 6.69 1ijcA12 ASN 62 HD22 0.04 -0.08 -0.12 -0.04 7.74 7.54 1ijcA12 THR 63 H 0.01 0.15 -0.00 -0.55 8.28 7.90 1ijcA12 THR 63 HA 0.24 0.25 0.69 -0.75 4.39 4.82 1ijcA12 THR 63 HB -0.18 0.08 -0.17 -0.04 4.32 4.01 1ijcA12 THR 63 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17