============================================================================= 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 -14.726 2.873 -11.311 -99.200 -91.000 HIS 12 0.900 -17.310 -2.064 -12.151 -99.200 -91.000 PHE 23 1.000 0.175 10.365 -7.488 -99.200 -91.000 TYR 25 0.840 -4.814 3.142 -2.558 -99.200 -91.000 TRP 27 1.040 -2.407 -4.489 -1.979 -99.200 -91.000 TRP6 27 1.020 -4.004 -5.429 -0.518 -99.200 -91.000 TRP 36 1.040 -5.841 -1.935 1.410 -99.200 -91.000 TRP6 36 1.020 -3.777 -2.894 2.034 -99.200 -91.000 TRP 49 1.040 5.765 -12.976 -3.076 -99.200 -91.000 TRP6 49 1.020 4.121 -13.887 -1.650 -99.200 -91.000 TYR 52 0.840 -1.829 -4.947 -10.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA11 MET 1 HA 0.01 -0.08 0.13 -0.75 4.52 3.83 1ijcA11 MET 1 HB2 -0.00 -0.12 0.05 -0.04 2.15 2.04 1ijcA11 MET 1 HB3 -0.02 0.09 -0.03 -0.04 2.03 2.03 1ijcA11 MET 1 HG2 0.03 -0.23 0.15 -0.04 2.63 2.54 1ijcA11 MET 1 HG3 -0.01 0.47 0.04 -0.04 2.56 3.02 1ijcA11 MET 1 HE3 -0.02 -0.04 -0.54 -0.04 2.10 1.46 1ijcA11 GLU 2 H 0.03 0.04 0.16 -0.55 8.60 8.28 1ijcA11 GLU 2 HA 0.05 0.17 1.20 -0.75 4.29 4.96 1ijcA11 GLU 2 HB2 0.05 -0.08 0.03 -0.04 2.09 2.06 1ijcA11 GLU 2 HB3 0.10 0.00 -0.08 -0.04 1.99 1.97 1ijcA11 GLU 2 HG2 0.05 0.08 -1.08 -0.04 2.34 1.35 1ijcA11 GLU 2 HG3 0.04 -0.05 -0.14 -0.04 2.34 2.15 1ijcA11 CYS 3 H 0.09 0.51 0.29 -0.55 8.50 8.84 1ijcA11 CYS 3 HA 0.13 0.09 0.78 -0.75 4.58 4.82 1ijcA11 CYS 3 HB2 0.12 -0.03 -0.12 -0.04 2.97 2.89 1ijcA11 CYS 3 HB3 0.14 -0.03 -0.14 -0.04 2.97 2.90 1ijcA11 TYR 4 H 0.20 0.15 -0.02 -0.55 8.29 8.06 1ijcA11 TYR 4 HA 0.03 0.36 1.02 -0.75 4.56 5.22 1ijcA11 TYR 4 HB2 0.03 -0.33 -0.28 -0.04 3.06 2.43 1ijcA11 TYR 4 HB3 0.00 0.37 0.11 -0.04 2.98 3.42 1ijcA11 TYR 4 HD2 0.01 0.09 -0.16 -0.04 7.15 7.05 1ijcA11 TYR 4 HE2 0.22 -0.02 -0.06 -0.04 6.85 6.95 1ijcA11 ARG 5 H -0.08 0.46 0.14 -0.55 8.46 8.43 1ijcA11 ARG 5 HA 0.02 0.17 0.72 -0.75 4.34 4.50 1ijcA11 ARG 5 HB2 0.01 -0.04 -0.08 -0.04 1.90 1.75 1ijcA11 ARG 5 HB3 0.05 0.36 0.17 -0.04 1.80 2.35 1ijcA11 ARG 5 HG2 0.04 -0.10 -0.12 -0.04 1.67 1.44 1ijcA11 ARG 5 HG3 -0.05 0.11 -0.04 -0.04 1.67 1.66 1ijcA11 ARG 5 HD2 0.02 0.04 -0.08 -0.04 3.22 3.17 1ijcA11 ARG 5 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 1ijcA11 CYS 6 H 0.02 0.20 0.24 -0.55 8.50 8.41 1ijcA11 CYS 6 HA -0.05 -0.01 1.03 -0.75 4.58 4.80 1ijcA11 CYS 6 HB2 -0.03 -0.01 0.12 -0.04 2.97 3.01 1ijcA11 CYS 6 HB3 -0.01 -0.01 0.25 -0.04 2.97 3.16 1ijcA11 GLY 7 H -0.03 0.14 0.04 -0.55 8.43 8.03 1ijcA11 GLY 7 HA2 0.01 0.13 0.65 -0.51 4.01 4.28 1ijcA11 GLY 7 HA3 -0.00 -0.10 0.32 -0.51 4.01 3.71 1ijcA11 VAL 8 H 0.01 0.10 0.16 -0.55 8.24 7.96 1ijcA11 VAL 8 HA 0.01 0.12 0.41 -0.75 4.13 3.92 1ijcA11 VAL 8 HB 0.01 0.04 0.15 -0.04 2.12 2.28 1ijcA11 VAL 8 HG13 0.01 -0.07 0.13 -0.04 0.97 1.00 1ijcA11 VAL 8 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 1ijcA11 SER 9 H 0.00 0.03 -0.07 -0.55 8.46 7.88 1ijcA11 SER 9 HA 0.00 0.28 0.84 -0.75 4.49 4.86 1ijcA11 SER 9 HB2 0.00 0.01 0.01 -0.04 3.95 3.94 1ijcA11 SER 9 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 1ijcA11 GLY 10 H -0.00 0.35 -0.63 -0.55 8.43 7.60 1ijcA11 GLY 10 HA2 0.02 0.19 0.69 -0.51 4.01 4.40 1ijcA11 GLY 10 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 1ijcA11 CYS 11 H 0.01 0.17 0.14 -0.55 8.50 8.27 1ijcA11 CYS 11 HA -0.08 0.09 0.94 -0.75 4.58 4.77 1ijcA11 CYS 11 HB2 -0.08 -0.02 -0.13 -0.04 2.97 2.70 1ijcA11 CYS 11 HB3 -0.27 0.06 0.08 -0.04 2.97 2.80 1ijcA11 HIS 12 H -0.01 -0.03 0.02 -0.55 8.41 7.85 1ijcA11 HIS 12 HA -0.06 0.31 0.85 -0.75 4.63 4.98 1ijcA11 HIS 12 HB2 0.02 -0.07 0.13 -0.04 3.26 3.30 1ijcA11 HIS 12 HB3 0.10 0.02 0.19 -0.04 3.20 3.46 1ijcA11 HIS 12 HD2 0.04 -0.10 -0.06 -0.04 6.97 6.81 1ijcA11 HIS 12 HE1 0.07 0.02 -0.02 -0.04 7.75 7.77 1ijcA11 LEU 13 H -0.29 0.51 -0.09 -0.55 8.37 7.95 1ijcA11 LEU 13 HA -0.18 0.12 0.83 -0.75 4.35 4.36 1ijcA11 LEU 13 HB2 -0.12 0.05 -0.01 -0.04 1.64 1.52 1ijcA11 LEU 13 HB3 -0.09 0.02 -0.07 -0.04 1.64 1.47 1ijcA11 LEU 13 HG -0.06 0.01 -0.18 -0.04 1.64 1.36 1ijcA11 LEU 13 HD13 -0.07 0.06 -0.18 -0.04 0.93 0.69 1ijcA11 LEU 13 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1ijcA11 LYS 14 H -0.16 0.17 0.14 -0.55 8.42 8.02 1ijcA11 LYS 14 HA -0.11 0.37 0.94 -0.75 4.32 4.77 1ijcA11 LYS 14 HB2 0.14 0.04 -0.00 -0.04 1.87 2.00 1ijcA11 LYS 14 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.85 1ijcA11 LYS 14 HG2 0.02 -0.03 -0.38 -0.04 1.46 1.02 1ijcA11 LYS 14 HG3 0.08 0.00 -0.17 -0.04 1.46 1.33 1ijcA11 LYS 14 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1ijcA11 LYS 14 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.61 1ijcA11 LYS 14 HE2 0.10 0.01 -0.06 -0.04 2.99 3.00 1ijcA11 LYS 14 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 1ijcA11 ILE 15 H 0.02 0.51 0.21 -0.55 8.25 8.44 1ijcA11 ILE 15 HA 0.01 0.18 0.91 -0.75 4.18 4.53 1ijcA11 ILE 15 HB 0.02 0.03 -0.05 -0.04 1.89 1.85 1ijcA11 ILE 15 HG12 0.05 -0.09 -0.25 -0.04 1.49 1.16 1ijcA11 ILE 15 HG13 0.03 0.12 -0.51 -0.04 1.21 0.82 1ijcA11 ILE 15 HG23 0.04 -0.00 -0.07 -0.04 0.93 0.85 1ijcA11 ILE 15 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 1ijcA11 THR 16 H 0.02 0.16 0.11 -0.55 8.28 8.02 1ijcA11 THR 16 HA 0.03 0.15 0.80 -0.75 4.39 4.63 1ijcA11 THR 16 HB 0.02 -0.06 0.16 -0.04 4.32 4.40 1ijcA11 THR 16 HG23 0.02 0.06 -0.14 -0.04 1.22 1.12 1ijcA11 CYS 17 H 0.04 0.40 0.37 -0.55 8.50 8.76 1ijcA11 CYS 17 HA 0.03 -0.16 0.50 -0.75 4.58 4.20 1ijcA11 CYS 17 HB2 0.03 0.49 0.17 -0.04 2.97 3.62 1ijcA11 CYS 17 HB3 0.05 -0.24 0.03 -0.04 2.97 2.77 1ijcA11 SER 18 H 0.02 -0.03 0.23 -0.55 8.46 8.14 1ijcA11 SER 18 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1ijcA11 SER 18 HB2 0.01 0.03 0.17 -0.04 3.95 4.11 1ijcA11 SER 18 HB3 0.01 0.04 0.20 -0.04 3.93 4.14 1ijcA11 ALA 19 H 0.01 0.10 0.15 -0.55 8.40 8.11 1ijcA11 ALA 19 HA 0.00 0.19 0.27 -0.75 4.34 4.05 1ijcA11 ALA 19 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1ijcA11 GLU 20 H 0.01 -0.12 -0.68 -0.55 8.60 7.26 1ijcA11 GLU 20 HA 0.01 0.08 0.42 -0.75 4.29 4.05 1ijcA11 GLU 20 HB2 0.00 -0.07 0.04 -0.04 2.09 2.02 1ijcA11 GLU 20 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.90 1ijcA11 GLU 20 HG2 -0.00 0.05 0.04 -0.04 2.34 2.38 1ijcA11 GLU 20 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 1ijcA11 GLU 21 H 0.02 0.06 -0.16 -0.55 8.60 7.97 1ijcA11 GLU 21 HA 0.07 0.13 0.76 -0.75 4.29 4.51 1ijcA11 GLU 21 HB2 0.04 -0.01 -0.37 -0.04 2.09 1.72 1ijcA11 GLU 21 HB3 0.00 -0.11 -0.32 -0.04 1.99 1.52 1ijcA11 GLU 21 HG2 0.01 -0.11 0.02 -0.04 2.34 2.22 1ijcA11 GLU 21 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1ijcA11 THR 22 H 0.14 0.20 0.12 -0.55 8.28 8.19 1ijcA11 THR 22 HA 0.01 0.28 0.76 -0.75 4.39 4.68 1ijcA11 THR 22 HB -0.07 0.05 0.11 -0.04 4.32 4.36 1ijcA11 THR 22 HG23 -0.00 0.02 -0.33 -0.04 1.22 0.87 1ijcA11 PHE 23 H 0.20 0.22 0.11 -0.55 8.34 8.32 1ijcA11 PHE 23 HA 0.03 0.34 1.00 -0.75 4.62 5.24 1ijcA11 PHE 23 HB2 -0.02 0.44 -0.01 -0.04 3.15 3.53 1ijcA11 PHE 23 HB3 0.03 -0.14 -0.15 -0.04 3.06 2.76 1ijcA11 PHE 23 HD2 0.01 -0.04 -0.14 -0.04 7.28 7.07 1ijcA11 PHE 23 HE2 0.00 -0.01 -0.08 -0.04 7.38 7.25 1ijcA11 PHE 23 HZ -0.00 -0.03 -0.04 -0.04 7.32 7.21 1ijcA11 CYS 24 H 0.21 0.54 0.26 -0.55 8.50 8.97 1ijcA11 CYS 24 HA 0.22 0.29 1.00 -0.75 4.58 5.33 1ijcA11 CYS 24 HB2 0.09 0.02 0.01 -0.04 2.97 3.05 1ijcA11 CYS 24 HB3 0.11 0.03 -0.16 -0.04 2.97 2.90 1ijcA11 TYR 25 H 0.56 0.49 0.17 -0.55 8.29 8.95 1ijcA11 TYR 25 HA 0.07 0.20 0.89 -0.75 4.56 4.97 1ijcA11 TYR 25 HB2 0.05 -0.09 -0.12 -0.04 3.06 2.86 1ijcA11 TYR 25 HB3 0.05 -0.03 -0.06 -0.04 2.98 2.89 1ijcA11 TYR 25 HD2 0.07 0.16 -0.08 -0.04 7.15 7.25 1ijcA11 TYR 25 HE2 -0.01 -0.12 -0.25 -0.04 6.85 6.43 1ijcA11 LYS 26 H 0.02 0.59 0.24 -0.55 8.42 8.72 1ijcA11 LYS 26 HA -0.14 0.19 0.98 -0.75 4.32 4.59 1ijcA11 LYS 26 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.90 1ijcA11 LYS 26 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 1ijcA11 LYS 26 HG2 0.04 -0.07 -0.19 -0.04 1.46 1.20 1ijcA11 LYS 26 HG3 0.01 0.30 0.23 -0.04 1.46 1.96 1ijcA11 LYS 26 HD2 0.05 -0.20 0.08 -0.04 1.69 1.57 1ijcA11 LYS 26 HD3 0.06 0.27 0.16 -0.04 1.68 2.12 1ijcA11 LYS 26 HE2 0.13 -0.03 0.04 -0.04 2.99 3.09 1ijcA11 LYS 26 HE3 0.10 0.00 -0.00 -0.04 2.99 3.05 1ijcA11 TRP 27 H 0.07 0.44 -0.03 -0.55 7.97 7.90 1ijcA11 TRP 27 HA -0.16 0.27 0.97 -0.75 4.62 4.95 1ijcA11 TRP 27 HB2 0.18 0.02 0.00 -0.04 3.23 3.40 1ijcA11 TRP 27 HB3 0.23 -0.07 0.17 -0.04 3.23 3.52 1ijcA11 TRP 27 HD1 0.03 -0.01 -0.10 -0.04 7.22 7.10 1ijcA11 TRP 27 HE1 -0.06 -0.03 -0.05 -0.04 10.20 10.01 1ijcA11 TRP 27 HE3 -0.65 -0.27 -0.08 -0.04 7.59 6.54 1ijcA11 TRP 27 HZ2 -0.36 -0.05 -0.05 -0.04 7.44 6.95 1ijcA11 TRP 27 HZ3 -1.38 -0.06 -0.49 -0.04 7.13 5.16 1ijcA11 TRP 27 HH2 -0.74 -0.06 -0.04 -0.04 7.19 6.31 1ijcA11 LEU 28 H -0.79 0.28 0.21 -0.55 8.37 7.53 1ijcA11 LEU 28 HA -0.84 0.16 0.93 -0.75 4.35 3.84 1ijcA11 LEU 28 HB2 -0.09 0.07 -0.14 -0.04 1.64 1.43 1ijcA11 LEU 28 HB3 -0.08 -0.02 0.14 -0.04 1.64 1.63 1ijcA11 LEU 28 HG -0.22 -0.01 -0.20 -0.04 1.64 1.17 1ijcA11 LEU 28 HD13 -0.41 -0.06 -0.12 -0.04 0.93 0.30 1ijcA11 LEU 28 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.65 1ijcA11 ASN 29 H -1.06 0.44 0.10 -0.55 8.53 7.46 1ijcA11 ASN 29 HA -0.58 0.18 1.02 -0.75 4.76 4.62 1ijcA11 ASN 29 HB2 -1.54 0.15 0.12 -0.04 2.88 1.57 1ijcA11 ASN 29 HB3 -0.43 -0.28 0.38 -0.04 2.79 2.41 1ijcA11 ASN 29 HD21 0.34 0.07 0.04 -0.04 7.03 7.44 1ijcA11 ASN 29 HD22 0.15 0.05 0.02 -0.04 7.74 7.92 1ijcA11 LYS 30 H -0.26 0.66 0.15 -0.55 8.42 8.42 1ijcA11 LYS 30 HA -0.14 0.09 0.40 -0.75 4.32 3.92 1ijcA11 LYS 30 HB2 -0.09 0.21 0.33 -0.04 1.87 2.28 1ijcA11 LYS 30 HB3 -0.02 -0.02 0.28 -0.04 1.79 1.98 1ijcA11 LYS 30 HG2 -0.12 -0.05 -0.01 -0.04 1.46 1.23 1ijcA11 LYS 30 HG3 -0.10 0.08 0.04 -0.04 1.46 1.44 1ijcA11 LYS 30 HD2 -0.05 0.01 0.02 -0.04 1.69 1.61 1ijcA11 LYS 30 HD3 -0.01 -0.00 0.08 -0.04 1.68 1.71 1ijcA11 LYS 30 HE2 -0.05 0.00 0.05 -0.04 2.99 2.95 1ijcA11 LYS 30 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1ijcA11 ILE 31 H -0.14 0.11 -1.27 -0.55 8.25 6.41 1ijcA11 ILE 31 HA 0.01 0.27 0.94 -0.75 4.18 4.65 1ijcA11 ILE 31 HB -0.01 -0.15 0.08 -0.04 1.89 1.78 1ijcA11 ILE 31 HG12 0.08 0.16 -0.22 -0.04 1.49 1.47 1ijcA11 ILE 31 HG13 -0.01 -0.09 -0.17 -0.04 1.21 0.91 1ijcA11 ILE 31 HG23 0.04 0.03 -0.17 -0.04 0.93 0.79 1ijcA11 ILE 31 HD13 0.17 0.01 -0.03 -0.04 0.88 0.99 1ijcA11 SER 32 H -0.05 0.02 0.17 -0.55 8.46 8.05 1ijcA11 SER 32 HA -0.02 0.22 0.70 -0.75 4.49 4.64 1ijcA11 SER 32 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1ijcA11 SER 32 HB3 -0.02 -0.08 0.14 -0.04 3.93 3.93 1ijcA11 ASN 33 H -0.14 0.12 0.09 -0.55 8.53 8.05 1ijcA11 ASN 33 HA -0.16 0.07 0.28 -0.75 4.76 4.20 1ijcA11 ASN 33 HB2 -0.07 -0.03 -0.11 -0.04 2.88 2.62 1ijcA11 ASN 33 HB3 -0.06 0.59 0.59 -0.04 2.79 3.87 1ijcA11 ASN 33 HD21 -0.07 -0.01 0.05 -0.04 7.03 6.96 1ijcA11 ASN 33 HD22 -0.09 -0.02 0.04 -0.04 7.74 7.63 1ijcA11 GLU 34 H -0.22 -0.07 0.09 -0.55 8.60 7.85 1ijcA11 GLU 34 HA -0.13 0.26 0.89 -0.75 4.29 4.56 1ijcA11 GLU 34 HB2 -0.04 0.09 0.03 -0.04 2.09 2.13 1ijcA11 GLU 34 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 1ijcA11 GLU 34 HG2 0.08 -0.14 -0.01 -0.04 2.34 2.23 1ijcA11 GLU 34 HG3 0.08 0.05 -0.46 -0.04 2.34 1.97 1ijcA11 ARG 35 H -0.13 0.28 0.22 -0.55 8.46 8.28 1ijcA11 ARG 35 HA -0.61 0.05 0.89 -0.75 4.34 3.93 1ijcA11 ARG 35 HB2 -0.12 -0.03 0.13 -0.04 1.90 1.84 1ijcA11 ARG 35 HB3 -0.13 0.23 0.15 -0.04 1.80 2.01 1ijcA11 ARG 35 HG2 -0.29 0.02 0.06 -0.04 1.67 1.41 1ijcA11 ARG 35 HG3 -0.46 -0.20 -0.42 -0.04 1.67 0.55 1ijcA11 ARG 35 HD2 -0.17 0.07 -0.13 -0.04 3.22 2.96 1ijcA11 ARG 35 HD3 -0.12 0.04 -0.04 -0.04 3.22 3.06 1ijcA11 TRP 36 H 0.72 0.19 0.09 -0.55 7.97 8.42 1ijcA11 TRP 36 HA 0.11 0.20 0.84 -0.75 4.62 5.02 1ijcA11 TRP 36 HB2 0.25 -0.09 0.16 -0.04 3.23 3.51 1ijcA11 TRP 36 HB3 0.08 0.04 0.06 -0.04 3.23 3.37 1ijcA11 TRP 36 HD1 0.09 0.09 -0.04 -0.04 7.22 7.31 1ijcA11 TRP 36 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.07 1ijcA11 TRP 36 HE3 -1.45 -0.04 -0.05 -0.04 7.59 6.01 1ijcA11 TRP 36 HZ2 -0.27 0.01 -0.06 -0.04 7.44 7.09 1ijcA11 TRP 36 HZ3 -1.35 -0.00 -0.05 -0.04 7.13 5.68 1ijcA11 TRP 36 HH2 -0.53 0.00 -0.05 -0.04 7.19 6.57 1ijcA11 LEU 37 H 0.08 0.28 0.08 -0.55 8.37 8.28 1ijcA11 LEU 37 HA -0.25 0.33 1.11 -0.75 4.35 4.78 1ijcA11 LEU 37 HB2 0.01 -0.16 0.27 -0.04 1.64 1.71 1ijcA11 LEU 37 HB3 0.02 0.50 0.33 -0.04 1.64 2.44 1ijcA11 LEU 37 HG -0.03 -0.04 0.10 -0.04 1.64 1.63 1ijcA11 LEU 37 HD13 -0.03 -0.05 -0.16 -0.04 0.93 0.65 1ijcA11 LEU 37 HD23 0.02 0.05 -0.02 -0.04 0.89 0.91 1ijcA11 GLY 38 H -0.16 0.59 0.29 -0.55 8.43 8.61 1ijcA11 GLY 38 HA2 0.14 -0.02 0.20 -0.51 4.01 3.82 1ijcA11 GLY 38 HA3 0.30 0.07 0.37 -0.51 4.01 4.24 1ijcA11 CYS 39 H 0.19 0.12 0.12 -0.55 8.50 8.38 1ijcA11 CYS 39 HA 0.20 0.48 1.01 -0.75 4.58 5.51 1ijcA11 CYS 39 HB2 0.07 -0.09 0.07 -0.04 2.97 2.98 1ijcA11 CYS 39 HB3 0.08 0.13 -0.04 -0.04 2.97 3.09 1ijcA11 ALA 40 H 0.12 0.53 0.22 -0.55 8.40 8.72 1ijcA11 ALA 40 HA -0.14 0.15 0.78 -0.75 4.34 4.38 1ijcA11 ALA 40 HB3 -0.42 0.03 -0.09 -0.04 1.41 0.90 1ijcA11 LYS 41 H -0.12 0.13 0.14 -0.55 8.42 8.02 1ijcA11 LYS 41 HA 0.08 0.13 0.66 -0.75 4.32 4.43 1ijcA11 LYS 41 HB2 -0.08 -0.07 0.13 -0.04 1.87 1.81 1ijcA11 LYS 41 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.75 1ijcA11 LYS 41 HG2 -0.01 0.08 -0.05 -0.04 1.46 1.44 1ijcA11 LYS 41 HG3 0.00 -0.01 -0.27 -0.04 1.46 1.14 1ijcA11 LYS 41 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1ijcA11 LYS 41 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 1ijcA11 LYS 41 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 1ijcA11 LYS 41 HE3 -0.10 -0.04 0.08 -0.04 2.99 2.89 1ijcA11 THR 42 H -0.22 -0.01 -0.02 -0.55 8.28 7.49 1ijcA11 THR 42 HA -0.69 0.27 0.82 -0.75 4.39 4.04 1ijcA11 THR 42 HB -0.25 0.00 0.12 -0.04 4.32 4.15 1ijcA11 THR 42 HG23 -0.16 0.03 -0.09 -0.04 1.22 0.96 1ijcA11 CYS 43 H -0.39 0.18 0.11 -0.55 8.50 7.85 1ijcA11 CYS 43 HA -0.19 0.13 0.75 -0.75 4.58 4.51 1ijcA11 CYS 43 HB2 -0.21 0.06 -0.03 -0.04 2.97 2.75 1ijcA11 CYS 43 HB3 -0.16 0.06 0.09 -0.04 2.97 2.91 1ijcA11 THR 44 H -0.02 0.13 -0.03 -0.55 8.28 7.82 1ijcA11 THR 44 HA -0.06 0.26 0.76 -0.75 4.39 4.60 1ijcA11 THR 44 HB -0.13 0.00 -0.23 -0.04 4.32 3.92 1ijcA11 THR 44 HG23 0.11 -0.01 -0.10 -0.04 1.22 1.18 1ijcA11 GLU 45 H -0.00 0.04 -0.16 -0.55 8.60 7.94 1ijcA11 GLU 45 HA 0.03 0.06 0.17 -0.75 4.29 3.79 1ijcA11 GLU 45 HB2 0.01 -0.06 0.11 -0.04 2.09 2.11 1ijcA11 GLU 45 HB3 0.02 0.01 -0.00 -0.04 1.99 1.98 1ijcA11 GLU 45 HG2 0.00 0.51 0.36 -0.04 2.34 3.17 1ijcA11 GLU 45 HG3 0.03 -0.12 0.15 -0.04 2.34 2.36 1ijcA11 ILE 46 H 0.04 0.20 0.26 -0.55 8.25 8.20 1ijcA11 ILE 46 HA 0.05 0.21 0.80 -0.75 4.18 4.49 1ijcA11 ILE 46 HB 0.26 -0.12 0.14 -0.04 1.89 2.13 1ijcA11 ILE 46 HG12 0.05 0.02 -0.08 -0.04 1.49 1.43 1ijcA11 ILE 46 HG13 0.08 0.45 -0.51 -0.04 1.21 1.18 1ijcA11 ILE 46 HG23 0.10 -0.01 -0.04 -0.04 0.93 0.93 1ijcA11 ILE 46 HD13 0.06 -0.04 -0.04 -0.04 0.88 0.83 1ijcA11 ASP 47 H 0.05 0.22 -0.05 -0.55 8.40 8.07 1ijcA11 ASP 47 HA 0.09 0.18 0.86 -0.75 4.63 5.01 1ijcA11 ASP 47 HB2 0.06 -0.02 0.21 -0.04 2.71 2.92 1ijcA11 ASP 47 HB3 0.08 0.09 0.14 -0.04 2.70 2.98 1ijcA11 THR 48 H -0.02 0.61 0.10 -0.55 8.28 8.42 1ijcA11 THR 48 HA 0.05 0.22 0.84 -0.75 4.39 4.75 1ijcA11 THR 48 HB -0.29 0.02 0.20 -0.04 4.32 4.21 1ijcA11 THR 48 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.95 1ijcA11 TRP 49 H -0.81 -0.05 0.22 -0.55 7.97 6.79 1ijcA11 TRP 49 HA 0.02 0.29 0.92 -0.75 4.62 5.10 1ijcA11 TRP 49 HB2 0.01 0.06 0.00 -0.04 3.23 3.26 1ijcA11 TRP 49 HB3 0.02 0.06 0.05 -0.04 3.23 3.33 1ijcA11 TRP 49 HD1 0.03 0.05 0.02 -0.04 7.22 7.29 1ijcA11 TRP 49 HE1 0.04 0.04 0.04 -0.04 10.20 10.28 1ijcA11 TRP 49 HE3 0.01 0.09 -0.12 -0.04 7.59 7.54 1ijcA11 TRP 49 HZ2 0.04 0.03 0.02 -0.04 7.44 7.49 1ijcA11 TRP 49 HZ3 0.02 0.06 -0.01 -0.04 7.13 7.15 1ijcA11 TRP 49 HH2 0.03 0.03 0.00 -0.04 7.19 7.21 1ijcA11 ASN 50 H -1.03 -0.10 0.23 -0.55 8.53 7.08 1ijcA11 ASN 50 HA 0.01 0.30 0.89 -0.75 4.76 5.21 1ijcA11 ASN 50 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.78 1ijcA11 ASN 50 HB3 0.41 0.07 0.01 -0.04 2.79 3.24 1ijcA11 ASN 50 HD21 -0.49 0.02 -0.04 -0.04 7.03 6.48 1ijcA11 ASN 50 HD22 -0.18 -0.04 -0.15 -0.04 7.74 7.33 1ijcA11 VAL 51 H -0.51 -0.17 0.14 -0.55 8.24 7.16 1ijcA11 VAL 51 HA -0.23 0.36 1.05 -0.75 4.13 4.56 1ijcA11 VAL 51 HB -0.12 -0.08 0.15 -0.04 2.12 2.03 1ijcA11 VAL 51 HG13 0.41 0.06 0.01 -0.04 0.97 1.42 1ijcA11 VAL 51 HG23 -0.08 -0.02 -0.02 -0.04 0.95 0.79 1ijcA11 TYR 52 H -0.21 0.42 0.31 -0.55 8.29 8.26 1ijcA11 TYR 52 HA -0.02 0.17 0.89 -0.75 4.56 4.84 1ijcA11 TYR 52 HB2 -0.08 0.08 -0.08 -0.04 3.06 2.95 1ijcA11 TYR 52 HB3 -0.17 -0.01 0.04 -0.04 2.98 2.80 1ijcA11 TYR 52 HD2 -0.08 -0.03 -0.04 -0.04 7.15 6.96 1ijcA11 TYR 52 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.69 1ijcA11 ASN 53 H -0.03 0.25 -0.11 -0.55 8.53 8.09 1ijcA11 ASN 53 HA -0.16 0.37 1.02 -0.75 4.76 5.24 1ijcA11 ASN 53 HB2 0.40 0.04 0.03 -0.04 2.88 3.31 1ijcA11 ASN 53 HB3 0.10 -0.39 0.29 -0.04 2.79 2.75 1ijcA11 ASN 53 HD21 0.43 0.02 -0.21 -0.04 7.03 7.24 1ijcA11 ASN 53 HD22 0.65 -0.10 -0.07 -0.04 7.74 8.18 1ijcA11 LYS 54 H -0.27 0.57 0.16 -0.55 8.42 8.33 1ijcA11 LYS 54 HA -0.04 0.08 0.99 -0.75 4.32 4.60 1ijcA11 LYS 54 HB2 -0.03 0.01 -0.04 -0.04 1.87 1.78 1ijcA11 LYS 54 HB3 -0.24 0.08 0.10 -0.04 1.79 1.69 1ijcA11 LYS 54 HG2 0.05 0.06 -0.53 -0.04 1.46 1.00 1ijcA11 LYS 54 HG3 0.07 -0.00 -0.01 -0.04 1.46 1.47 1ijcA11 LYS 54 HD2 0.19 -0.02 -0.01 -0.04 1.69 1.82 1ijcA11 LYS 54 HD3 0.08 0.09 -0.04 -0.04 1.68 1.77 1ijcA11 LYS 54 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 1ijcA11 LYS 54 HE3 0.16 -0.02 -0.02 -0.04 2.99 3.06 1ijcA11 CYS 55 H 0.06 0.11 0.17 -0.55 8.50 8.29 1ijcA11 CYS 55 HA 0.16 0.35 0.88 -0.75 4.58 5.22 1ijcA11 CYS 55 HB2 0.14 0.05 -0.04 -0.04 2.97 3.08 1ijcA11 CYS 55 HB3 0.18 0.06 -0.04 -0.04 2.97 3.13 1ijcA11 CYS 56 H 0.22 0.22 0.24 -0.55 8.50 8.62 1ijcA11 CYS 56 HA 0.09 0.15 0.88 -0.75 4.58 4.96 1ijcA11 CYS 56 HB2 0.08 0.23 -0.00 -0.04 2.97 3.23 1ijcA11 CYS 56 HB3 0.04 -0.13 -0.02 -0.04 2.97 2.83 1ijcA11 THR 57 H -0.00 0.17 0.14 -0.55 8.28 8.04 1ijcA11 THR 57 HA -0.41 0.32 0.96 -0.75 4.39 4.49 1ijcA11 THR 57 HB -0.37 0.07 0.15 -0.04 4.32 4.13 1ijcA11 THR 57 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.16 1ijcA11 THR 58 H -0.04 -0.05 -0.24 -0.55 8.28 7.41 1ijcA11 THR 58 HA -0.05 0.26 0.89 -0.75 4.39 4.74 1ijcA11 THR 58 HB -0.02 -0.10 0.21 -0.04 4.32 4.38 1ijcA11 THR 58 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.07 1ijcA11 ASN 59 H -0.01 0.11 0.13 -0.55 8.53 8.21 1ijcA11 ASN 59 HA 0.01 0.25 0.83 -0.75 4.76 5.09 1ijcA11 ASN 59 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 1ijcA11 ASN 59 HB3 0.00 0.03 -0.06 -0.04 2.79 2.73 1ijcA11 ASN 59 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1ijcA11 ASN 59 HD22 0.02 0.01 0.05 -0.04 7.74 7.78 1ijcA11 LEU 60 H 0.04 0.38 0.21 -0.55 8.37 8.46 1ijcA11 LEU 60 HA 0.08 0.04 0.23 -0.75 4.35 3.95 1ijcA11 LEU 60 HB2 -0.07 0.03 -0.09 -0.04 1.64 1.47 1ijcA11 LEU 60 HB3 -0.19 -0.00 0.03 -0.04 1.64 1.43 1ijcA11 LEU 60 HG 0.05 -0.05 0.02 -0.04 1.64 1.62 1ijcA11 LEU 60 HD13 0.02 0.00 -0.07 -0.04 0.93 0.85 1ijcA11 LEU 60 HD23 0.29 0.03 -0.20 -0.04 0.89 0.96 1ijcA11 CYS 61 H 0.03 0.07 -0.89 -0.55 8.50 7.16 1ijcA11 CYS 61 HA -0.01 0.12 0.53 -0.75 4.58 4.47 1ijcA11 CYS 61 HB2 0.01 -0.01 -0.16 -0.04 2.97 2.77 1ijcA11 CYS 61 HB3 0.04 0.00 0.02 -0.04 2.97 2.99 1ijcA11 ASN 62 H 0.01 0.11 -1.22 -0.55 8.53 6.88 1ijcA11 ASN 62 HA 0.04 0.20 0.69 -0.75 4.76 4.94 1ijcA11 ASN 62 HB2 0.08 0.03 -0.30 -0.04 2.88 2.65 1ijcA11 ASN 62 HB3 0.13 -0.28 0.06 -0.04 2.79 2.66 1ijcA11 ASN 62 HD21 0.04 -0.13 -0.06 -0.04 7.03 6.84 1ijcA11 ASN 62 HD22 -0.04 -0.12 0.17 -0.04 7.74 7.72 1ijcA11 THR 63 H -0.06 0.19 -0.19 -0.55 8.28 7.67 1ijcA11 THR 63 HA -0.14 0.20 0.49 -0.75 4.39 4.19 1ijcA11 THR 63 HB -0.13 0.00 0.05 -0.04 4.32 4.19 1ijcA11 THR 63 HG23 -0.70 0.07 -0.02 -0.04 1.22 0.52