============================================================================= 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 -13.803 2.437 -12.190 -99.200 -91.000 HIS 12 0.900 -15.535 -1.984 -13.846 -99.200 -91.000 PHE 23 1.000 0.063 10.261 -7.953 -99.200 -91.000 TYR 25 0.840 -4.782 3.177 -2.414 -99.200 -91.000 TRP 27 1.040 -2.409 -4.793 -2.104 -99.200 -91.000 TRP6 27 1.020 -4.105 -5.713 -0.747 -99.200 -91.000 TRP 36 1.040 -5.903 -2.707 1.259 -99.200 -91.000 TRP6 36 1.020 -3.807 -3.715 1.661 -99.200 -91.000 TRP 49 1.040 5.469 -13.033 -2.567 -99.200 -91.000 TRP6 49 1.020 4.124 -14.466 -1.261 -99.200 -91.000 TYR 52 0.840 -1.525 -5.205 -10.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA13 MET 1 HA -0.01 -0.09 0.16 -0.75 4.52 3.82 1ijcA13 MET 1 HB2 -0.03 -0.18 0.14 -0.04 2.15 2.05 1ijcA13 MET 1 HB3 -0.02 0.02 0.02 -0.04 2.03 2.00 1ijcA13 MET 1 HG2 -0.02 0.09 -0.21 -0.04 2.63 2.44 1ijcA13 MET 1 HG3 -0.04 -0.16 0.10 -0.04 2.56 2.43 1ijcA13 MET 1 HE3 -0.00 -0.05 -0.50 -0.04 2.10 1.50 1ijcA13 GLU 2 H -0.04 0.02 0.17 -0.55 8.60 8.20 1ijcA13 GLU 2 HA -0.03 0.07 1.04 -0.75 4.29 4.63 1ijcA13 GLU 2 HB2 -0.12 -0.05 0.01 -0.04 2.09 1.89 1ijcA13 GLU 2 HB3 -0.06 0.23 0.05 -0.04 1.99 2.17 1ijcA13 GLU 2 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 1ijcA13 GLU 2 HG3 -0.06 -0.08 0.13 -0.04 2.34 2.29 1ijcA13 CYS 3 H -0.03 0.34 0.14 -0.55 8.50 8.40 1ijcA13 CYS 3 HA -0.01 0.12 0.78 -0.75 4.58 4.72 1ijcA13 CYS 3 HB2 0.04 -0.02 -0.18 -0.04 2.97 2.76 1ijcA13 CYS 3 HB3 0.05 -0.12 -0.12 -0.04 2.97 2.73 1ijcA13 TYR 4 H 0.09 0.11 -0.06 -0.55 8.29 7.88 1ijcA13 TYR 4 HA -0.02 0.51 1.02 -0.75 4.56 5.33 1ijcA13 TYR 4 HB2 -0.04 -0.28 -0.28 -0.04 3.06 2.42 1ijcA13 TYR 4 HB3 -0.02 -0.13 -0.08 -0.04 2.98 2.71 1ijcA13 TYR 4 HD2 -0.05 0.13 -0.29 -0.04 7.15 6.90 1ijcA13 TYR 4 HE2 -0.12 -0.01 -0.56 -0.04 6.85 6.12 1ijcA13 ARG 5 H 0.14 0.39 0.08 -0.55 8.46 8.51 1ijcA13 ARG 5 HA 0.06 0.14 0.74 -0.75 4.34 4.52 1ijcA13 ARG 5 HB2 0.07 0.06 0.14 -0.04 1.90 2.13 1ijcA13 ARG 5 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.76 1ijcA13 ARG 5 HG2 0.09 -0.10 -0.28 -0.04 1.67 1.34 1ijcA13 ARG 5 HG3 0.06 0.02 -0.16 -0.04 1.67 1.55 1ijcA13 ARG 5 HD2 0.04 -0.04 -0.15 -0.04 3.22 3.04 1ijcA13 ARG 5 HD3 0.05 0.03 -0.42 -0.04 3.22 2.84 1ijcA13 CYS 6 H 0.06 0.23 0.23 -0.55 8.50 8.46 1ijcA13 CYS 6 HA 0.05 0.01 1.02 -0.75 4.58 4.90 1ijcA13 CYS 6 HB2 0.01 -0.06 0.06 -0.04 2.97 2.94 1ijcA13 CYS 6 HB3 0.02 0.08 0.22 -0.04 2.97 3.25 1ijcA13 GLY 7 H 0.04 0.11 0.07 -0.55 8.43 8.11 1ijcA13 GLY 7 HA2 0.04 0.14 0.46 -0.51 4.01 4.14 1ijcA13 GLY 7 HA3 0.04 -0.15 0.44 -0.51 4.01 3.83 1ijcA13 VAL 8 H 0.02 -0.04 0.23 -0.55 8.24 7.91 1ijcA13 VAL 8 HA 0.01 0.32 0.95 -0.75 4.13 4.66 1ijcA13 VAL 8 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 1ijcA13 VAL 8 HG13 0.02 0.03 0.09 -0.04 0.97 1.06 1ijcA13 VAL 8 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.90 1ijcA13 SER 9 H 0.01 -0.20 0.22 -0.55 8.46 7.94 1ijcA13 SER 9 HA -0.01 0.29 0.85 -0.75 4.49 4.87 1ijcA13 SER 9 HB2 0.00 -0.01 -0.08 -0.04 3.95 3.81 1ijcA13 SER 9 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1ijcA13 GLY 10 H 0.00 -0.07 0.10 -0.55 8.43 7.92 1ijcA13 GLY 10 HA2 -0.04 0.27 0.70 -0.51 4.01 4.43 1ijcA13 GLY 10 HA3 -0.00 0.02 0.29 -0.51 4.01 3.81 1ijcA13 CYS 11 H -0.05 0.22 0.07 -0.55 8.50 8.19 1ijcA13 CYS 11 HA 0.02 0.12 0.87 -0.75 4.58 4.84 1ijcA13 CYS 11 HB2 -0.06 0.00 -0.10 -0.04 2.97 2.77 1ijcA13 CYS 11 HB3 -0.03 -0.00 0.16 -0.04 2.97 3.06 1ijcA13 HIS 12 H 0.11 0.00 -0.09 -0.55 8.41 7.89 1ijcA13 HIS 12 HA -0.40 0.40 0.80 -0.75 4.63 4.68 1ijcA13 HIS 12 HB2 -0.02 -0.12 0.06 -0.04 3.26 3.14 1ijcA13 HIS 12 HB3 0.09 0.02 0.21 -0.04 3.20 3.48 1ijcA13 HIS 12 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 1ijcA13 HIS 12 HE1 -0.18 0.00 -0.01 -0.04 7.75 7.52 1ijcA13 LEU 13 H 0.28 0.52 -0.06 -0.55 8.37 8.57 1ijcA13 LEU 13 HA 0.16 0.11 0.82 -0.75 4.35 4.68 1ijcA13 LEU 13 HB2 0.13 0.17 -0.03 -0.04 1.64 1.87 1ijcA13 LEU 13 HB3 0.08 0.01 -0.12 -0.04 1.64 1.57 1ijcA13 LEU 13 HG 0.08 -0.11 -0.15 -0.04 1.64 1.42 1ijcA13 LEU 13 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 1ijcA13 LEU 13 HD23 0.11 -0.11 -0.48 -0.04 0.89 0.37 1ijcA13 LYS 14 H -0.00 0.16 0.14 -0.55 8.42 8.16 1ijcA13 LYS 14 HA -0.35 0.39 0.96 -0.75 4.32 4.57 1ijcA13 LYS 14 HB2 -0.44 0.05 0.02 -0.04 1.87 1.46 1ijcA13 LYS 14 HB3 -0.16 -0.03 0.14 -0.04 1.79 1.70 1ijcA13 LYS 14 HG2 -0.10 -0.02 -0.33 -0.04 1.46 0.97 1ijcA13 LYS 14 HG3 -0.15 0.01 -0.11 -0.04 1.46 1.16 1ijcA13 LYS 14 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.61 1ijcA13 LYS 14 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1ijcA13 LYS 14 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 1ijcA13 LYS 14 HE3 -0.14 0.03 -0.02 -0.04 2.99 2.82 1ijcA13 ILE 15 H -0.09 0.46 0.17 -0.55 8.25 8.24 1ijcA13 ILE 15 HA -0.02 0.20 0.90 -0.75 4.18 4.50 1ijcA13 ILE 15 HB 0.01 0.01 -0.08 -0.04 1.89 1.80 1ijcA13 ILE 15 HG12 0.01 -0.29 0.19 -0.04 1.49 1.36 1ijcA13 ILE 15 HG13 0.03 -0.00 -0.00 -0.04 1.21 1.19 1ijcA13 ILE 15 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 1ijcA13 ILE 15 HD13 0.02 0.05 -0.60 -0.04 0.88 0.31 1ijcA13 THR 16 H -0.00 0.15 0.16 -0.55 8.28 8.03 1ijcA13 THR 16 HA -0.02 0.17 0.84 -0.75 4.39 4.63 1ijcA13 THR 16 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 1ijcA13 THR 16 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1ijcA13 CYS 17 H 0.00 0.53 0.18 -0.55 8.50 8.67 1ijcA13 CYS 17 HA 0.03 -0.06 0.98 -0.75 4.58 4.77 1ijcA13 CYS 17 HB2 0.04 0.36 0.28 -0.04 2.97 3.60 1ijcA13 CYS 17 HB3 0.06 -0.22 0.02 -0.04 2.97 2.78 1ijcA13 SER 18 H 0.02 0.06 0.15 -0.55 8.46 8.14 1ijcA13 SER 18 HA 0.01 0.09 0.35 -0.75 4.49 4.18 1ijcA13 SER 18 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 1ijcA13 SER 18 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 1ijcA13 ALA 19 H 0.01 0.10 0.14 -0.55 8.40 8.10 1ijcA13 ALA 19 HA 0.02 0.17 0.27 -0.75 4.34 4.04 1ijcA13 ALA 19 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1ijcA13 GLU 20 H 0.01 -0.15 -0.88 -0.55 8.60 7.04 1ijcA13 GLU 20 HA 0.00 0.07 0.41 -0.75 4.29 4.02 1ijcA13 GLU 20 HB2 0.00 -0.08 0.01 -0.04 2.09 1.98 1ijcA13 GLU 20 HB3 0.00 0.02 -0.09 -0.04 1.99 1.88 1ijcA13 GLU 20 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1ijcA13 GLU 20 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1ijcA13 GLU 21 H 0.03 0.14 -0.18 -0.55 8.60 8.04 1ijcA13 GLU 21 HA 0.05 0.07 0.54 -0.75 4.29 4.19 1ijcA13 GLU 21 HB2 0.08 -0.04 -0.17 -0.04 2.09 1.91 1ijcA13 GLU 21 HB3 0.05 0.11 -0.50 -0.04 1.99 1.61 1ijcA13 GLU 21 HG2 0.02 -0.08 -0.06 -0.04 2.34 2.18 1ijcA13 GLU 21 HG3 0.03 -0.03 0.11 -0.04 2.34 2.41 1ijcA13 THR 22 H 0.16 0.23 0.11 -0.55 8.28 8.22 1ijcA13 THR 22 HA 0.07 0.34 0.81 -0.75 4.39 4.87 1ijcA13 THR 22 HB 0.07 0.05 0.07 -0.04 4.32 4.47 1ijcA13 THR 22 HG23 0.08 -0.03 -0.26 -0.04 1.22 0.97 1ijcA13 PHE 23 H 0.30 0.23 0.27 -0.55 8.34 8.59 1ijcA13 PHE 23 HA 0.04 0.29 0.94 -0.75 4.62 5.14 1ijcA13 PHE 23 HB2 0.03 0.34 0.09 -0.04 3.15 3.57 1ijcA13 PHE 23 HB3 0.06 -0.17 -0.03 -0.04 3.06 2.88 1ijcA13 PHE 23 HD2 0.03 -0.16 -0.16 -0.04 7.28 6.94 1ijcA13 PHE 23 HE2 0.01 -0.07 -0.10 -0.04 7.38 7.19 1ijcA13 PHE 23 HZ 0.01 -0.06 -0.05 -0.04 7.32 7.17 1ijcA13 CYS 24 H 0.05 0.36 0.12 -0.55 8.50 8.48 1ijcA13 CYS 24 HA 0.17 0.31 0.95 -0.75 4.58 5.25 1ijcA13 CYS 24 HB2 0.03 -0.07 0.04 -0.04 2.97 2.92 1ijcA13 CYS 24 HB3 0.06 -0.05 -0.08 -0.04 2.97 2.86 1ijcA13 TYR 25 H 0.42 0.65 0.24 -0.55 8.29 9.05 1ijcA13 TYR 25 HA 0.09 0.24 0.91 -0.75 4.56 5.04 1ijcA13 TYR 25 HB2 0.10 -0.08 -0.11 -0.04 3.06 2.93 1ijcA13 TYR 25 HB3 0.10 -0.02 -0.04 -0.04 2.98 2.98 1ijcA13 TYR 25 HD2 0.13 0.13 -0.10 -0.04 7.15 7.27 1ijcA13 TYR 25 HE2 0.09 -0.09 -0.24 -0.04 6.85 6.57 1ijcA13 LYS 26 H 0.04 0.65 0.25 -0.55 8.42 8.81 1ijcA13 LYS 26 HA -0.10 0.19 0.95 -0.75 4.32 4.60 1ijcA13 LYS 26 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1ijcA13 LYS 26 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1ijcA13 LYS 26 HG2 0.01 0.09 0.08 -0.04 1.46 1.59 1ijcA13 LYS 26 HG3 -0.09 -0.13 0.37 -0.04 1.46 1.56 1ijcA13 LYS 26 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1ijcA13 LYS 26 HD3 0.07 0.02 0.02 -0.04 1.68 1.75 1ijcA13 LYS 26 HE2 0.34 0.02 -0.04 -0.04 2.99 3.26 1ijcA13 LYS 26 HE3 -0.21 -0.02 0.04 -0.04 2.99 2.75 1ijcA13 TRP 27 H 0.21 0.45 -0.01 -0.55 7.97 8.08 1ijcA13 TRP 27 HA -0.14 0.23 0.92 -0.75 4.62 4.87 1ijcA13 TRP 27 HB2 0.24 0.02 -0.02 -0.04 3.23 3.43 1ijcA13 TRP 27 HB3 0.33 -0.01 0.16 -0.04 3.23 3.67 1ijcA13 TRP 27 HD1 0.06 -0.01 -0.11 -0.04 7.22 7.12 1ijcA13 TRP 27 HE1 -0.08 -0.06 -0.06 -0.04 10.20 9.96 1ijcA13 TRP 27 HE3 -0.86 -0.44 -0.04 -0.04 7.59 6.21 1ijcA13 TRP 27 HZ2 -0.46 -0.07 -0.07 -0.04 7.44 6.80 1ijcA13 TRP 27 HZ3 -1.72 -0.11 -0.61 -0.04 7.13 4.65 1ijcA13 TRP 27 HH2 -0.85 -0.07 -0.07 -0.04 7.19 6.16 1ijcA13 LEU 28 H -0.68 0.37 0.17 -0.55 8.37 7.68 1ijcA13 LEU 28 HA -0.89 0.21 0.98 -0.75 4.35 3.89 1ijcA13 LEU 28 HB2 -0.15 0.04 -0.11 -0.04 1.64 1.39 1ijcA13 LEU 28 HB3 -0.12 -0.01 0.10 -0.04 1.64 1.57 1ijcA13 LEU 28 HG -0.29 -0.02 -0.25 -0.04 1.64 1.03 1ijcA13 LEU 28 HD13 -0.33 0.02 -0.09 -0.04 0.93 0.50 1ijcA13 LEU 28 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.67 1ijcA13 ASN 29 H -1.08 0.44 0.07 -0.55 8.53 7.42 1ijcA13 ASN 29 HA -0.61 0.21 1.04 -0.75 4.76 4.65 1ijcA13 ASN 29 HB2 -1.37 0.14 0.03 -0.04 2.88 1.63 1ijcA13 ASN 29 HB3 -0.54 -0.20 0.21 -0.04 2.79 2.22 1ijcA13 ASN 29 HD21 -0.22 0.17 0.07 -0.04 7.03 7.01 1ijcA13 ASN 29 HD22 -0.11 0.06 0.00 -0.04 7.74 7.66 1ijcA13 LYS 30 H -0.29 0.62 0.23 -0.55 8.42 8.43 1ijcA13 LYS 30 HA -0.17 0.15 0.55 -0.75 4.32 4.09 1ijcA13 LYS 30 HB2 -0.15 0.08 0.25 -0.04 1.87 2.01 1ijcA13 LYS 30 HB3 -0.08 0.01 0.16 -0.04 1.79 1.84 1ijcA13 LYS 30 HG2 -0.15 -0.04 -0.04 -0.04 1.46 1.19 1ijcA13 LYS 30 HG3 -0.12 0.07 0.04 -0.04 1.46 1.41 1ijcA13 LYS 30 HD2 -0.08 -0.01 0.08 -0.04 1.69 1.64 1ijcA13 LYS 30 HD3 -0.09 0.00 0.01 -0.04 1.68 1.56 1ijcA13 LYS 30 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 1ijcA13 LYS 30 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1ijcA13 ILE 31 H -0.18 -0.11 -0.44 -0.55 8.25 6.97 1ijcA13 ILE 31 HA -0.04 0.28 0.86 -0.75 4.18 4.53 1ijcA13 ILE 31 HB -0.08 -0.10 0.07 -0.04 1.89 1.74 1ijcA13 ILE 31 HG12 -0.07 -0.00 -0.18 -0.04 1.49 1.19 1ijcA13 ILE 31 HG13 -0.13 -0.04 -0.02 -0.04 1.21 0.99 1ijcA13 ILE 31 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1ijcA13 ILE 31 HD13 0.10 0.03 0.01 -0.04 0.88 0.97 1ijcA13 SER 32 H -0.10 -0.05 0.01 -0.55 8.46 7.77 1ijcA13 SER 32 HA -0.02 0.30 0.84 -0.75 4.49 4.86 1ijcA13 SER 32 HB2 0.03 0.02 0.00 -0.04 3.95 3.97 1ijcA13 SER 32 HB3 0.02 -0.08 0.08 -0.04 3.93 3.91 1ijcA13 ASN 33 H -0.15 0.07 -0.22 -0.55 8.53 7.68 1ijcA13 ASN 33 HA -0.20 0.18 0.36 -0.75 4.76 4.34 1ijcA13 ASN 33 HB2 -0.09 -0.01 -0.15 -0.04 2.88 2.60 1ijcA13 ASN 33 HB3 -0.08 0.15 -0.11 -0.04 2.79 2.71 1ijcA13 ASN 33 HD21 -0.10 -0.03 0.00 -0.04 7.03 6.87 1ijcA13 ASN 33 HD22 -0.12 0.01 0.02 -0.04 7.74 7.62 1ijcA13 GLU 34 H -0.24 -0.18 -0.66 -0.55 8.60 6.98 1ijcA13 GLU 34 HA -0.12 0.20 0.74 -0.75 4.29 4.36 1ijcA13 GLU 34 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 1ijcA13 GLU 34 HB3 0.08 -0.08 -0.07 -0.04 1.99 1.88 1ijcA13 GLU 34 HG2 0.06 0.03 0.02 -0.04 2.34 2.40 1ijcA13 GLU 34 HG3 0.06 0.08 0.02 -0.04 2.34 2.46 1ijcA13 ARG 35 H -0.11 0.26 0.21 -0.55 8.46 8.27 1ijcA13 ARG 35 HA -0.50 0.31 1.08 -0.75 4.34 4.49 1ijcA13 ARG 35 HB2 -0.08 -0.06 0.00 -0.04 1.90 1.72 1ijcA13 ARG 35 HB3 -0.26 -0.01 0.05 -0.04 1.80 1.53 1ijcA13 ARG 35 HG2 -0.05 0.01 0.22 -0.04 1.67 1.81 1ijcA13 ARG 35 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.55 1ijcA13 ARG 35 HD2 -0.17 -0.01 -0.11 -0.04 3.22 2.89 1ijcA13 ARG 35 HD3 -0.23 -0.43 -0.28 -0.04 3.22 2.23 1ijcA13 TRP 36 H 0.69 0.33 0.16 -0.55 7.97 8.59 1ijcA13 TRP 36 HA 0.15 0.20 0.87 -0.75 4.62 5.08 1ijcA13 TRP 36 HB2 0.34 -0.08 0.19 -0.04 3.23 3.64 1ijcA13 TRP 36 HB3 0.28 0.03 0.05 -0.04 3.23 3.55 1ijcA13 TRP 36 HD1 0.12 0.10 -0.10 -0.04 7.22 7.30 1ijcA13 TRP 36 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.08 1ijcA13 TRP 36 HE3 -1.29 -0.03 -0.05 -0.04 7.59 6.18 1ijcA13 TRP 36 HZ2 -0.32 0.01 -0.06 -0.04 7.44 7.03 1ijcA13 TRP 36 HZ3 -1.59 -0.01 -0.06 -0.04 7.13 5.43 1ijcA13 TRP 36 HH2 -0.64 -0.01 -0.05 -0.04 7.19 6.45 1ijcA13 LEU 37 H 0.09 0.29 0.09 -0.55 8.37 8.29 1ijcA13 LEU 37 HA -0.38 0.50 1.19 -0.75 4.35 4.91 1ijcA13 LEU 37 HB2 0.00 -0.13 0.25 -0.04 1.64 1.72 1ijcA13 LEU 37 HB3 -0.01 0.24 0.16 -0.04 1.64 1.99 1ijcA13 LEU 37 HG -0.06 -0.03 0.07 -0.04 1.64 1.58 1ijcA13 LEU 37 HD13 -0.02 -0.05 -0.24 -0.04 0.93 0.57 1ijcA13 LEU 37 HD23 0.01 -0.06 0.01 -0.04 0.89 0.81 1ijcA13 GLY 38 H -0.83 0.58 0.28 -0.55 8.43 7.92 1ijcA13 GLY 38 HA2 0.06 0.05 0.43 -0.51 4.01 4.04 1ijcA13 GLY 38 HA3 0.24 0.05 0.25 -0.51 4.01 4.04 1ijcA13 CYS 39 H 0.19 0.13 0.11 -0.55 8.50 8.38 1ijcA13 CYS 39 HA 0.23 0.61 1.01 -0.75 4.58 5.68 1ijcA13 CYS 39 HB2 0.09 -0.08 0.06 -0.04 2.97 3.00 1ijcA13 CYS 39 HB3 0.10 0.16 -0.20 -0.04 2.97 2.99 1ijcA13 ALA 40 H 0.21 0.54 0.27 -0.55 8.40 8.88 1ijcA13 ALA 40 HA -0.03 0.18 0.86 -0.75 4.34 4.60 1ijcA13 ALA 40 HB3 -0.20 0.01 -0.09 -0.04 1.41 1.09 1ijcA13 LYS 41 H -0.10 0.00 0.16 -0.55 8.42 7.93 1ijcA13 LYS 41 HA -0.06 0.18 0.73 -0.75 4.32 4.42 1ijcA13 LYS 41 HB2 -0.12 0.00 0.03 -0.04 1.87 1.74 1ijcA13 LYS 41 HB3 -0.06 0.20 0.18 -0.04 1.79 2.06 1ijcA13 LYS 41 HG2 -0.13 -0.20 0.20 -0.04 1.46 1.29 1ijcA13 LYS 41 HG3 -0.10 0.01 0.05 -0.04 1.46 1.38 1ijcA13 LYS 41 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.59 1ijcA13 LYS 41 HD3 -0.05 0.09 0.03 -0.04 1.68 1.71 1ijcA13 LYS 41 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 1ijcA13 LYS 41 HE3 -0.04 0.07 -0.07 -0.04 2.99 2.90 1ijcA13 THR 42 H -0.22 -0.06 -0.02 -0.55 8.28 7.43 1ijcA13 THR 42 HA -0.61 0.28 0.83 -0.75 4.39 4.14 1ijcA13 THR 42 HB -0.19 -0.19 0.22 -0.04 4.32 4.12 1ijcA13 THR 42 HG23 -0.17 0.04 -0.04 -0.04 1.22 1.01 1ijcA13 CYS 43 H -0.17 0.20 0.13 -0.55 8.50 8.12 1ijcA13 CYS 43 HA 0.05 0.18 0.88 -0.75 4.58 4.93 1ijcA13 CYS 43 HB2 0.15 0.10 -0.06 -0.04 2.97 3.12 1ijcA13 CYS 43 HB3 0.01 0.04 0.08 -0.04 2.97 3.06 1ijcA13 THR 44 H 0.08 0.14 -0.02 -0.55 8.28 7.93 1ijcA13 THR 44 HA -0.02 0.27 0.80 -0.75 4.39 4.69 1ijcA13 THR 44 HB -0.15 0.00 -0.19 -0.04 4.32 3.94 1ijcA13 THR 44 HG23 0.13 -0.01 -0.16 -0.04 1.22 1.14 1ijcA13 GLU 45 H 0.07 0.02 -0.18 -0.55 8.60 7.97 1ijcA13 GLU 45 HA 0.09 0.07 0.12 -0.75 4.29 3.81 1ijcA13 GLU 45 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 1ijcA13 GLU 45 HB3 0.07 0.02 -0.01 -0.04 1.99 2.02 1ijcA13 GLU 45 HG2 0.05 0.65 0.37 -0.04 2.34 3.37 1ijcA13 GLU 45 HG3 0.07 -0.25 0.17 -0.04 2.34 2.29 1ijcA13 ILE 46 H 0.10 0.22 0.25 -0.55 8.25 8.26 1ijcA13 ILE 46 HA 0.11 0.21 0.83 -0.75 4.18 4.56 1ijcA13 ILE 46 HB 0.33 -0.14 0.14 -0.04 1.89 2.18 1ijcA13 ILE 46 HG12 0.08 -0.01 -0.10 -0.04 1.49 1.42 1ijcA13 ILE 46 HG13 0.12 0.33 -0.73 -0.04 1.21 0.88 1ijcA13 ILE 46 HG23 0.16 -0.01 -0.07 -0.04 0.93 0.96 1ijcA13 ILE 46 HD13 0.14 -0.04 -0.04 -0.04 0.88 0.90 1ijcA13 ASP 47 H 0.10 0.22 -0.03 -0.55 8.40 8.14 1ijcA13 ASP 47 HA 0.14 0.17 0.89 -0.75 4.63 5.09 1ijcA13 ASP 47 HB2 0.10 -0.01 0.23 -0.04 2.71 2.99 1ijcA13 ASP 47 HB3 0.12 0.08 0.11 -0.04 2.70 2.97 1ijcA13 THR 48 H 0.08 0.70 0.18 -0.55 8.28 8.69 1ijcA13 THR 48 HA 0.19 0.24 0.89 -0.75 4.39 4.95 1ijcA13 THR 48 HB 0.05 -0.13 0.26 -0.04 4.32 4.46 1ijcA13 THR 48 HG23 0.11 0.03 -0.12 -0.04 1.22 1.19 1ijcA13 TRP 49 H -0.31 -0.03 0.23 -0.55 7.97 7.30 1ijcA13 TRP 49 HA 0.03 0.29 0.90 -0.75 4.62 5.09 1ijcA13 TRP 49 HB2 0.02 0.05 0.01 -0.04 3.23 3.27 1ijcA13 TRP 49 HB3 0.03 0.07 0.05 -0.04 3.23 3.34 1ijcA13 TRP 49 HD1 0.05 0.02 0.08 -0.04 7.22 7.32 1ijcA13 TRP 49 HE1 0.05 0.05 0.05 -0.04 10.20 10.31 1ijcA13 TRP 49 HE3 0.02 0.06 -0.09 -0.04 7.59 7.53 1ijcA13 TRP 49 HZ2 0.05 0.03 0.02 -0.04 7.44 7.49 1ijcA13 TRP 49 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1ijcA13 TRP 49 HH2 0.04 0.03 0.00 -0.04 7.19 7.21 1ijcA13 ASN 50 H -0.97 -0.12 0.23 -0.55 8.53 7.12 1ijcA13 ASN 50 HA -0.14 0.31 0.91 -0.75 4.76 5.09 1ijcA13 ASN 50 HB2 -0.36 -0.16 0.05 -0.04 2.88 2.36 1ijcA13 ASN 50 HB3 -0.27 0.12 0.00 -0.04 2.79 2.60 1ijcA13 ASN 50 HD21 -2.53 0.03 0.03 -0.04 7.03 4.52 1ijcA13 ASN 50 HD22 -0.98 0.07 -0.01 -0.04 7.74 6.78 1ijcA13 VAL 51 H -0.38 -0.16 0.15 -0.55 8.24 7.30 1ijcA13 VAL 51 HA -0.22 0.37 1.05 -0.75 4.13 4.57 1ijcA13 VAL 51 HB -0.00 -0.11 0.16 -0.04 2.12 2.13 1ijcA13 VAL 51 HG13 0.58 0.08 -0.13 -0.04 0.97 1.45 1ijcA13 VAL 51 HG23 0.26 -0.01 -0.02 -0.04 0.95 1.15 1ijcA13 TYR 52 H -0.24 0.46 0.29 -0.55 8.29 8.25 1ijcA13 TYR 52 HA 0.01 0.23 0.94 -0.75 4.56 4.99 1ijcA13 TYR 52 HB2 -0.06 0.07 -0.05 -0.04 3.06 2.98 1ijcA13 TYR 52 HB3 -0.16 0.01 0.03 -0.04 2.98 2.82 1ijcA13 TYR 52 HD2 -0.08 -0.02 -0.02 -0.04 7.15 6.99 1ijcA13 TYR 52 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.70 1ijcA13 ASN 53 H 0.04 0.35 0.06 -0.55 8.53 8.43 1ijcA13 ASN 53 HA -0.15 0.40 1.04 -0.75 4.76 5.29 1ijcA13 ASN 53 HB2 0.55 -0.01 0.01 -0.04 2.88 3.38 1ijcA13 ASN 53 HB3 0.19 -0.23 0.23 -0.04 2.79 2.93 1ijcA13 ASN 53 HD21 0.54 0.01 -0.35 -0.04 7.03 7.18 1ijcA13 ASN 53 HD22 0.57 -0.08 -0.24 -0.04 7.74 7.95 1ijcA13 LYS 54 H -0.19 0.54 0.16 -0.55 8.42 8.37 1ijcA13 LYS 54 HA -0.00 0.10 0.98 -0.75 4.32 4.64 1ijcA13 LYS 54 HB2 -0.01 0.02 -0.04 -0.04 1.87 1.80 1ijcA13 LYS 54 HB3 -0.18 0.06 0.10 -0.04 1.79 1.73 1ijcA13 LYS 54 HG2 0.05 0.11 -0.35 -0.04 1.46 1.23 1ijcA13 LYS 54 HG3 0.08 0.00 -0.05 -0.04 1.46 1.45 1ijcA13 LYS 54 HD2 0.01 -0.08 0.01 -0.04 1.69 1.60 1ijcA13 LYS 54 HD3 0.04 0.02 -0.24 -0.04 1.68 1.45 1ijcA13 LYS 54 HE2 0.10 -0.02 -0.03 -0.04 2.99 2.99 1ijcA13 LYS 54 HE3 0.12 -0.03 -0.02 -0.04 2.99 3.02 1ijcA13 CYS 55 H 0.09 0.14 0.16 -0.55 8.50 8.34 1ijcA13 CYS 55 HA 0.18 0.27 0.86 -0.75 4.58 5.13 1ijcA13 CYS 55 HB2 0.23 0.07 0.00 -0.04 2.97 3.23 1ijcA13 CYS 55 HB3 0.31 0.12 0.04 -0.04 2.97 3.40 1ijcA13 CYS 56 H 0.10 0.22 0.21 -0.55 8.50 8.48 1ijcA13 CYS 56 HA -0.06 0.21 0.90 -0.75 4.58 4.88 1ijcA13 CYS 56 HB2 0.01 0.16 -0.06 -0.04 2.97 3.04 1ijcA13 CYS 56 HB3 -0.06 -0.06 0.00 -0.04 2.97 2.81 1ijcA13 THR 57 H -0.20 0.09 0.19 -0.55 8.28 7.81 1ijcA13 THR 57 HA -0.69 0.32 0.85 -0.75 4.39 4.11 1ijcA13 THR 57 HB -0.69 0.08 0.13 -0.04 4.32 3.80 1ijcA13 THR 57 HG23 -0.66 -0.04 -0.27 -0.04 1.22 0.21 1ijcA13 THR 58 H -0.13 -0.11 0.08 -0.55 8.28 7.57 1ijcA13 THR 58 HA -0.07 0.27 0.89 -0.75 4.39 4.72 1ijcA13 THR 58 HB -0.04 -0.15 0.26 -0.04 4.32 4.35 1ijcA13 THR 58 HG23 -0.05 0.03 -0.03 -0.04 1.22 1.12 1ijcA13 ASN 59 H -0.03 0.12 0.15 -0.55 8.53 8.22 1ijcA13 ASN 59 HA -0.04 0.27 0.85 -0.75 4.76 5.09 1ijcA13 ASN 59 HB2 -0.03 0.00 0.08 -0.04 2.88 2.89 1ijcA13 ASN 59 HB3 -0.03 0.02 -0.01 -0.04 2.79 2.74 1ijcA13 ASN 59 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.95 1ijcA13 ASN 59 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 1ijcA13 LEU 60 H -0.06 0.40 0.18 -0.55 8.37 8.33 1ijcA13 LEU 60 HA -0.08 -0.03 0.14 -0.75 4.35 3.63 1ijcA13 LEU 60 HB2 -0.06 0.03 -0.10 -0.04 1.64 1.46 1ijcA13 LEU 60 HB3 -0.27 0.04 0.01 -0.04 1.64 1.39 1ijcA13 LEU 60 HG -0.15 0.01 0.00 -0.04 1.64 1.46 1ijcA13 LEU 60 HD13 -0.11 -0.00 -0.07 -0.04 0.93 0.71 1ijcA13 LEU 60 HD23 -0.49 0.01 -0.10 -0.04 0.89 0.27 1ijcA13 CYS 61 H 0.01 0.02 -0.80 -0.55 8.50 7.17 1ijcA13 CYS 61 HA 0.03 0.16 0.56 -0.75 4.58 4.57 1ijcA13 CYS 61 HB2 -0.01 -0.01 0.06 -0.04 2.97 2.98 1ijcA13 CYS 61 HB3 -0.01 -0.11 -0.09 -0.04 2.97 2.73 1ijcA13 ASN 62 H 0.13 -0.10 -0.79 -0.55 8.53 7.22 1ijcA13 ASN 62 HA 0.06 0.20 0.67 -0.75 4.76 4.93 1ijcA13 ASN 62 HB2 0.11 -0.19 -0.02 -0.04 2.88 2.74 1ijcA13 ASN 62 HB3 0.17 0.13 0.15 -0.04 2.79 3.20 1ijcA13 ASN 62 HD21 0.02 -0.01 -0.14 -0.04 7.03 6.86 1ijcA13 ASN 62 HD22 -0.05 0.01 -0.64 -0.04 7.74 7.02 1ijcA13 THR 63 H 0.02 0.12 0.01 -0.55 8.28 7.88 1ijcA13 THR 63 HA -0.71 0.21 0.54 -0.75 4.39 3.67 1ijcA13 THR 63 HB -0.10 0.08 -0.11 -0.04 4.32 4.14 1ijcA13 THR 63 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.07