============================================================================= 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 -14.775 2.518 -11.494 -99.200 -91.000 HIS 12 0.900 -17.001 -2.258 -12.761 -99.200 -91.000 PHE 23 1.000 0.189 10.359 -7.535 -99.200 -91.000 TYR 25 0.840 -4.871 3.048 -2.510 -99.200 -91.000 TRP 27 1.040 -2.462 -4.480 -1.949 -99.200 -91.000 TRP6 27 1.020 -4.038 -5.473 -0.500 -99.200 -91.000 TRP 36 1.040 -5.981 -2.371 1.410 -99.200 -91.000 TRP6 36 1.020 -3.837 -3.271 1.815 -99.200 -91.000 TRP 49 1.040 5.513 -13.286 -3.500 -99.200 -91.000 TRP6 49 1.020 4.250 -14.719 -2.116 -99.200 -91.000 TYR 52 0.840 -1.532 -4.729 -10.307 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA15 MET 1 HA 0.02 -0.08 0.16 -0.75 4.52 3.86 1ijcA15 MET 1 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.13 1ijcA15 MET 1 HB3 0.02 -0.00 -0.15 -0.04 2.03 1.86 1ijcA15 MET 1 HG2 0.02 -0.09 -0.10 -0.04 2.63 2.41 1ijcA15 MET 1 HG3 -0.00 -0.09 -0.13 -0.04 2.56 2.29 1ijcA15 MET 1 HE3 0.01 -0.07 -0.46 -0.04 2.10 1.53 1ijcA15 GLU 2 H 0.03 0.08 0.11 -0.55 8.60 8.27 1ijcA15 GLU 2 HA 0.06 0.30 1.15 -0.75 4.29 5.04 1ijcA15 GLU 2 HB2 0.04 -0.04 -0.07 -0.04 2.09 1.99 1ijcA15 GLU 2 HB3 0.07 -0.08 0.05 -0.04 1.99 1.99 1ijcA15 GLU 2 HG2 0.09 -0.05 -0.19 -0.04 2.34 2.16 1ijcA15 GLU 2 HG3 0.06 0.22 -0.61 -0.04 2.34 1.97 1ijcA15 CYS 3 H 0.09 0.49 0.23 -0.55 8.50 8.76 1ijcA15 CYS 3 HA 0.11 0.10 0.83 -0.75 4.58 4.87 1ijcA15 CYS 3 HB2 0.12 -0.04 -0.15 -0.04 2.97 2.86 1ijcA15 CYS 3 HB3 0.14 -0.05 -0.00 -0.04 2.97 3.01 1ijcA15 TYR 4 H 0.19 0.14 0.05 -0.55 8.29 8.12 1ijcA15 TYR 4 HA 0.03 0.39 1.08 -0.75 4.56 5.31 1ijcA15 TYR 4 HB2 0.03 -0.00 0.08 -0.04 3.06 3.13 1ijcA15 TYR 4 HB3 0.01 -0.02 0.07 -0.04 2.98 3.01 1ijcA15 TYR 4 HD2 0.04 0.05 -0.08 -0.04 7.15 7.12 1ijcA15 TYR 4 HE2 0.27 -0.03 -0.04 -0.04 6.85 7.01 1ijcA15 ARG 5 H -0.10 0.47 0.14 -0.55 8.46 8.41 1ijcA15 ARG 5 HA 0.00 0.12 0.69 -0.75 4.34 4.39 1ijcA15 ARG 5 HB2 0.02 0.07 0.08 -0.04 1.90 2.02 1ijcA15 ARG 5 HB3 0.03 -0.03 -0.09 -0.04 1.80 1.67 1ijcA15 ARG 5 HG2 -0.07 0.08 -0.10 -0.04 1.67 1.54 1ijcA15 ARG 5 HG3 -0.05 -0.07 -0.32 -0.04 1.67 1.19 1ijcA15 ARG 5 HD2 0.00 -0.00 -0.11 -0.04 3.22 3.07 1ijcA15 ARG 5 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17 1ijcA15 CYS 6 H -0.02 0.20 0.20 -0.55 8.50 8.34 1ijcA15 CYS 6 HA -0.10 -0.03 1.01 -0.75 4.58 4.71 1ijcA15 CYS 6 HB2 -0.06 -0.04 0.10 -0.04 2.97 2.93 1ijcA15 CYS 6 HB3 -0.04 0.04 0.26 -0.04 2.97 3.20 1ijcA15 GLY 7 H -0.07 0.04 0.03 -0.55 8.43 7.89 1ijcA15 GLY 7 HA2 -0.02 0.11 0.40 -0.51 4.01 3.99 1ijcA15 GLY 7 HA3 -0.03 -0.15 0.41 -0.51 4.01 3.73 1ijcA15 VAL 8 H -0.01 0.06 0.20 -0.55 8.24 7.94 1ijcA15 VAL 8 HA -0.00 0.26 0.73 -0.75 4.13 4.35 1ijcA15 VAL 8 HB 0.00 0.00 0.11 -0.04 2.12 2.20 1ijcA15 VAL 8 HG13 -0.00 -0.04 -0.00 -0.04 0.97 0.88 1ijcA15 VAL 8 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 1ijcA15 SER 9 H -0.01 -0.08 0.08 -0.55 8.46 7.90 1ijcA15 SER 9 HA -0.01 0.29 0.83 -0.75 4.49 4.84 1ijcA15 SER 9 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.90 1ijcA15 SER 9 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.86 1ijcA15 GLY 10 H -0.02 0.02 -0.12 -0.55 8.43 7.76 1ijcA15 GLY 10 HA2 -0.01 0.26 0.74 -0.51 4.01 4.48 1ijcA15 GLY 10 HA3 -0.01 -0.00 0.27 -0.51 4.01 3.75 1ijcA15 CYS 11 H -0.10 0.20 0.10 -0.55 8.50 8.16 1ijcA15 CYS 11 HA -0.14 0.11 0.91 -0.75 4.58 4.71 1ijcA15 CYS 11 HB2 -0.16 -0.02 -0.10 -0.04 2.97 2.64 1ijcA15 CYS 11 HB3 -0.31 0.07 0.11 -0.04 2.97 2.79 1ijcA15 HIS 12 H -0.09 -0.02 -0.04 -0.55 8.41 7.72 1ijcA15 HIS 12 HA -0.22 0.30 0.84 -0.75 4.63 4.79 1ijcA15 HIS 12 HB2 0.02 -0.07 0.12 -0.04 3.26 3.30 1ijcA15 HIS 12 HB3 0.20 0.03 0.18 -0.04 3.20 3.58 1ijcA15 HIS 12 HD2 0.04 -0.07 -0.04 -0.04 6.97 6.86 1ijcA15 HIS 12 HE1 0.07 0.05 -0.03 -0.04 7.75 7.80 1ijcA15 LEU 13 H -0.48 0.49 -0.07 -0.55 8.37 7.76 1ijcA15 LEU 13 HA -0.21 0.13 0.84 -0.75 4.35 4.36 1ijcA15 LEU 13 HB2 -0.17 0.15 -0.01 -0.04 1.64 1.57 1ijcA15 LEU 13 HB3 -0.11 0.04 -0.10 -0.04 1.64 1.43 1ijcA15 LEU 13 HG -0.09 0.00 -0.17 -0.04 1.64 1.34 1ijcA15 LEU 13 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1ijcA15 LEU 13 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1ijcA15 LYS 14 H -0.10 0.16 0.16 -0.55 8.42 8.09 1ijcA15 LYS 14 HA 0.06 0.38 0.96 -0.75 4.32 4.96 1ijcA15 LYS 14 HB2 0.28 0.05 0.01 -0.04 1.87 2.17 1ijcA15 LYS 14 HB3 0.09 -0.03 0.15 -0.04 1.79 1.95 1ijcA15 LYS 14 HG2 0.06 -0.02 -0.48 -0.04 1.46 0.98 1ijcA15 LYS 14 HG3 0.10 0.01 -0.13 -0.04 1.46 1.40 1ijcA15 LYS 14 HD2 0.06 -0.02 0.04 -0.04 1.69 1.72 1ijcA15 LYS 14 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 1ijcA15 LYS 14 HE2 0.11 0.03 -0.03 -0.04 2.99 3.05 1ijcA15 LYS 14 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.01 1ijcA15 ILE 15 H 0.06 0.51 0.22 -0.55 8.25 8.49 1ijcA15 ILE 15 HA 0.02 0.18 0.95 -0.75 4.18 4.59 1ijcA15 ILE 15 HB 0.01 0.01 -0.09 -0.04 1.89 1.78 1ijcA15 ILE 15 HG12 0.04 0.08 -0.53 -0.04 1.49 1.04 1ijcA15 ILE 15 HG13 0.03 -0.01 0.05 -0.04 1.21 1.23 1ijcA15 ILE 15 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 1ijcA15 ILE 15 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 1ijcA15 THR 16 H 0.03 0.13 0.16 -0.55 8.28 8.06 1ijcA15 THR 16 HA 0.04 0.23 0.95 -0.75 4.39 4.86 1ijcA15 THR 16 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1ijcA15 THR 16 HG23 0.02 0.05 0.00 -0.04 1.22 1.26 1ijcA15 CYS 17 H 0.04 0.72 0.35 -0.55 8.50 9.06 1ijcA15 CYS 17 HA 0.04 -0.07 0.60 -0.75 4.58 4.40 1ijcA15 CYS 17 HB2 0.04 0.33 0.07 -0.04 2.97 3.37 1ijcA15 CYS 17 HB3 0.05 -0.23 -0.01 -0.04 2.97 2.74 1ijcA15 SER 18 H 0.02 -0.02 0.21 -0.55 8.46 8.12 1ijcA15 SER 18 HA 0.01 0.21 0.65 -0.75 4.49 4.61 1ijcA15 SER 18 HB2 0.00 -0.10 0.14 -0.04 3.95 3.95 1ijcA15 SER 18 HB3 0.00 -0.06 0.18 -0.04 3.93 4.02 1ijcA15 ALA 19 H 0.01 0.14 0.15 -0.55 8.40 8.15 1ijcA15 ALA 19 HA 0.02 0.17 0.29 -0.75 4.34 4.06 1ijcA15 ALA 19 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1ijcA15 GLU 20 H 0.00 -0.13 -0.69 -0.55 8.60 7.23 1ijcA15 GLU 20 HA -0.00 0.16 0.60 -0.75 4.29 4.30 1ijcA15 GLU 20 HB2 -0.01 -0.07 0.03 -0.04 2.09 2.00 1ijcA15 GLU 20 HB3 -0.02 -0.01 -0.10 -0.04 1.99 1.82 1ijcA15 GLU 20 HG2 -0.02 0.06 0.03 -0.04 2.34 2.38 1ijcA15 GLU 20 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1ijcA15 GLU 21 H 0.01 0.03 -0.14 -0.55 8.60 7.96 1ijcA15 GLU 21 HA 0.02 0.13 0.61 -0.75 4.29 4.31 1ijcA15 GLU 21 HB2 0.03 -0.00 -0.14 -0.04 2.09 1.94 1ijcA15 GLU 21 HB3 -0.01 -0.13 -0.45 -0.04 1.99 1.36 1ijcA15 GLU 21 HG2 -0.03 0.01 -0.17 -0.04 2.34 2.11 1ijcA15 GLU 21 HG3 -0.00 -0.12 0.06 -0.04 2.34 2.24 1ijcA15 THR 22 H 0.17 0.23 0.18 -0.55 8.28 8.31 1ijcA15 THR 22 HA 0.07 0.23 0.74 -0.75 4.39 4.69 1ijcA15 THR 22 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 1ijcA15 THR 22 HG23 0.06 0.01 -0.39 -0.04 1.22 0.85 1ijcA15 PHE 23 H 0.27 0.23 0.25 -0.55 8.34 8.53 1ijcA15 PHE 23 HA 0.03 0.31 0.94 -0.75 4.62 5.15 1ijcA15 PHE 23 HB2 -0.01 0.29 -0.01 -0.04 3.15 3.38 1ijcA15 PHE 23 HB3 0.03 -0.11 -0.15 -0.04 3.06 2.79 1ijcA15 PHE 23 HD2 0.02 -0.11 -0.28 -0.04 7.28 6.87 1ijcA15 PHE 23 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 1ijcA15 PHE 23 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1ijcA15 CYS 24 H 0.08 0.56 0.28 -0.55 8.50 8.88 1ijcA15 CYS 24 HA 0.20 0.27 1.03 -0.75 4.58 5.33 1ijcA15 CYS 24 HB2 0.05 0.04 0.15 -0.04 2.97 3.17 1ijcA15 CYS 24 HB3 0.10 -0.05 -0.00 -0.04 2.97 2.97 1ijcA15 TYR 25 H 0.55 0.51 0.22 -0.55 8.29 9.02 1ijcA15 TYR 25 HA 0.09 0.23 0.96 -0.75 4.56 5.09 1ijcA15 TYR 25 HB2 0.10 -0.10 -0.11 -0.04 3.06 2.91 1ijcA15 TYR 25 HB3 0.10 -0.03 -0.07 -0.04 2.98 2.95 1ijcA15 TYR 25 HD2 0.10 0.19 -0.01 -0.04 7.15 7.39 1ijcA15 TYR 25 HE2 0.04 -0.11 -0.24 -0.04 6.85 6.49 1ijcA15 LYS 26 H 0.00 0.51 0.21 -0.55 8.42 8.59 1ijcA15 LYS 26 HA -0.21 0.20 0.95 -0.75 4.32 4.50 1ijcA15 LYS 26 HB2 -0.13 0.02 -0.00 -0.04 1.87 1.72 1ijcA15 LYS 26 HB3 -0.05 0.02 -0.06 -0.04 1.79 1.66 1ijcA15 LYS 26 HG2 -0.03 0.17 0.09 -0.04 1.46 1.65 1ijcA15 LYS 26 HG3 -0.22 -0.17 0.33 -0.04 1.46 1.35 1ijcA15 LYS 26 HD2 -0.01 -0.11 0.01 -0.04 1.69 1.54 1ijcA15 LYS 26 HD3 0.02 0.05 0.04 -0.04 1.68 1.74 1ijcA15 LYS 26 HE2 -0.22 -0.02 -0.00 -0.04 2.99 2.71 1ijcA15 LYS 26 HE3 -0.16 0.05 -0.06 -0.04 2.99 2.77 1ijcA15 TRP 27 H -0.03 0.46 0.01 -0.55 7.97 7.86 1ijcA15 TRP 27 HA -0.21 0.28 1.01 -0.75 4.62 4.95 1ijcA15 TRP 27 HB2 0.16 -0.00 0.00 -0.04 3.23 3.35 1ijcA15 TRP 27 HB3 0.17 -0.04 0.15 -0.04 3.23 3.47 1ijcA15 TRP 27 HD1 0.05 -0.01 -0.12 -0.04 7.22 7.10 1ijcA15 TRP 27 HE1 -0.07 -0.05 -0.07 -0.04 10.20 9.97 1ijcA15 TRP 27 HE3 -1.04 -0.35 -0.13 -0.04 7.59 6.03 1ijcA15 TRP 27 HZ2 -0.42 -0.08 -0.07 -0.04 7.44 6.83 1ijcA15 TRP 27 HZ3 -1.71 -0.11 -0.54 -0.04 7.13 4.73 1ijcA15 TRP 27 HH2 -0.80 -0.07 -0.06 -0.04 7.19 6.21 1ijcA15 LEU 28 H -0.92 0.31 0.23 -0.55 8.37 7.44 1ijcA15 LEU 28 HA -1.02 0.21 0.90 -0.75 4.35 3.69 1ijcA15 LEU 28 HB2 -0.35 0.05 -0.15 -0.04 1.64 1.15 1ijcA15 LEU 28 HB3 -0.31 -0.00 0.12 -0.04 1.64 1.40 1ijcA15 LEU 28 HG -0.29 -0.03 -0.27 -0.04 1.64 1.01 1ijcA15 LEU 28 HD13 -0.47 -0.04 -0.14 -0.04 0.93 0.23 1ijcA15 LEU 28 HD23 -0.14 0.01 -0.09 -0.04 0.89 0.63 1ijcA15 ASN 29 H -1.19 0.51 0.03 -0.55 8.53 7.34 1ijcA15 ASN 29 HA -0.63 0.12 1.00 -0.75 4.76 4.50 1ijcA15 ASN 29 HB2 -1.45 0.19 0.03 -0.04 2.88 1.62 1ijcA15 ASN 29 HB3 -0.44 -0.24 0.07 -0.04 2.79 2.14 1ijcA15 ASN 29 HD21 0.09 0.10 0.02 -0.04 7.03 7.20 1ijcA15 ASN 29 HD22 0.15 0.11 0.04 -0.04 7.74 8.00 1ijcA15 LYS 30 H -0.31 0.39 0.11 -0.55 8.42 8.05 1ijcA15 LYS 30 HA -0.18 0.15 0.52 -0.75 4.32 4.06 1ijcA15 LYS 30 HB2 -0.20 -0.09 0.28 -0.04 1.87 1.82 1ijcA15 LYS 30 HB3 -0.10 -0.01 0.13 -0.04 1.79 1.77 1ijcA15 LYS 30 HG2 -0.15 -0.04 0.01 -0.04 1.46 1.23 1ijcA15 LYS 30 HG3 -0.13 0.12 0.12 -0.04 1.46 1.53 1ijcA15 LYS 30 HD2 -0.06 0.02 0.03 -0.04 1.69 1.65 1ijcA15 LYS 30 HD3 -0.04 -0.02 0.08 -0.04 1.68 1.66 1ijcA15 LYS 30 HE2 -0.04 -0.01 0.04 -0.04 2.99 2.94 1ijcA15 LYS 30 HE3 -0.07 -0.02 0.12 -0.04 2.99 2.98 1ijcA15 ILE 31 H -0.18 -0.10 -0.31 -0.55 8.25 7.10 1ijcA15 ILE 31 HA -0.05 0.28 0.83 -0.75 4.18 4.49 1ijcA15 ILE 31 HB -0.05 -0.07 0.07 -0.04 1.89 1.79 1ijcA15 ILE 31 HG12 -0.09 0.04 -0.01 -0.04 1.49 1.39 1ijcA15 ILE 31 HG13 -0.06 0.11 -0.11 -0.04 1.21 1.12 1ijcA15 ILE 31 HG23 0.02 0.03 -0.04 -0.04 0.93 0.89 1ijcA15 ILE 31 HD13 -0.30 -0.03 -0.03 -0.04 0.88 0.48 1ijcA15 SER 32 H -0.10 -0.04 -0.01 -0.55 8.46 7.77 1ijcA15 SER 32 HA -0.03 0.28 0.73 -0.75 4.49 4.72 1ijcA15 SER 32 HB2 0.04 0.02 0.05 -0.04 3.95 4.02 1ijcA15 SER 32 HB3 0.03 -0.06 0.10 -0.04 3.93 3.96 1ijcA15 ASN 33 H -0.16 0.04 -0.59 -0.55 8.53 7.27 1ijcA15 ASN 33 HA -0.23 0.24 0.34 -0.75 4.76 4.36 1ijcA15 ASN 33 HB2 -0.09 -0.00 -0.23 -0.04 2.88 2.52 1ijcA15 ASN 33 HB3 -0.10 0.05 -0.03 -0.04 2.79 2.67 1ijcA15 ASN 33 HD21 -0.08 -0.02 0.01 -0.04 7.03 6.90 1ijcA15 ASN 33 HD22 -0.07 0.00 0.01 -0.04 7.74 7.64 1ijcA15 GLU 34 H -0.25 -0.31 -1.42 -0.55 8.60 6.08 1ijcA15 GLU 34 HA -0.15 0.16 0.72 -0.75 4.29 4.27 1ijcA15 GLU 34 HB2 -0.01 0.14 0.09 -0.04 2.09 2.27 1ijcA15 GLU 34 HB3 0.03 -0.17 0.03 -0.04 1.99 1.84 1ijcA15 GLU 34 HG2 -0.07 -0.08 -0.14 -0.04 2.34 2.02 1ijcA15 GLU 34 HG3 -0.09 0.05 -0.22 -0.04 2.34 2.04 1ijcA15 ARG 35 H -0.15 0.25 0.22 -0.55 8.46 8.23 1ijcA15 ARG 35 HA -0.53 0.24 1.03 -0.75 4.34 4.33 1ijcA15 ARG 35 HB2 -0.12 -0.04 0.16 -0.04 1.90 1.85 1ijcA15 ARG 35 HB3 -0.22 0.12 0.10 -0.04 1.80 1.77 1ijcA15 ARG 35 HG2 -0.26 -0.02 -0.07 -0.04 1.67 1.28 1ijcA15 ARG 35 HG3 -0.35 -0.10 -0.55 -0.04 1.67 0.62 1ijcA15 ARG 35 HD2 -0.15 0.15 0.09 -0.04 3.22 3.27 1ijcA15 ARG 35 HD3 -0.12 -0.03 0.07 -0.04 3.22 3.10 1ijcA15 TRP 36 H 0.50 0.28 0.10 -0.55 7.97 8.30 1ijcA15 TRP 36 HA 0.09 0.20 0.84 -0.75 4.62 4.99 1ijcA15 TRP 36 HB2 0.16 -0.09 0.16 -0.04 3.23 3.43 1ijcA15 TRP 36 HB3 0.08 0.03 0.02 -0.04 3.23 3.33 1ijcA15 TRP 36 HD1 0.10 0.10 -0.10 -0.04 7.22 7.27 1ijcA15 TRP 36 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.07 1ijcA15 TRP 36 HE3 -1.22 -0.04 -0.06 -0.04 7.59 6.23 1ijcA15 TRP 36 HZ2 -0.33 0.01 -0.06 -0.04 7.44 7.02 1ijcA15 TRP 36 HZ3 -1.63 -0.01 -0.07 -0.04 7.13 5.39 1ijcA15 TRP 36 HH2 -0.68 -0.01 -0.05 -0.04 7.19 6.41 1ijcA15 LEU 37 H 0.08 0.30 0.09 -0.55 8.37 8.29 1ijcA15 LEU 37 HA -0.26 0.34 1.09 -0.75 4.35 4.76 1ijcA15 LEU 37 HB2 -0.01 -0.17 0.27 -0.04 1.64 1.68 1ijcA15 LEU 37 HB3 0.00 0.29 0.21 -0.04 1.64 2.10 1ijcA15 LEU 37 HG -0.06 -0.02 0.07 -0.04 1.64 1.58 1ijcA15 LEU 37 HD13 -0.09 -0.03 -0.22 -0.04 0.93 0.56 1ijcA15 LEU 37 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1ijcA15 GLY 38 H 0.00 0.61 0.31 -0.55 8.43 8.80 1ijcA15 GLY 38 HA2 0.17 -0.01 0.23 -0.51 4.01 3.89 1ijcA15 GLY 38 HA3 0.33 0.08 0.39 -0.51 4.01 4.31 1ijcA15 CYS 39 H 0.15 0.13 0.12 -0.55 8.50 8.36 1ijcA15 CYS 39 HA 0.17 0.44 1.00 -0.75 4.58 5.44 1ijcA15 CYS 39 HB2 0.06 -0.07 0.07 -0.04 2.97 2.99 1ijcA15 CYS 39 HB3 0.07 0.05 -0.06 -0.04 2.97 2.99 1ijcA15 ALA 40 H 0.08 0.54 0.26 -0.55 8.40 8.73 1ijcA15 ALA 40 HA -0.15 0.16 0.80 -0.75 4.34 4.39 1ijcA15 ALA 40 HB3 -0.37 -0.00 -0.04 -0.04 1.41 0.96 1ijcA15 LYS 41 H -0.14 0.15 0.15 -0.55 8.42 8.02 1ijcA15 LYS 41 HA -0.06 0.15 0.75 -0.75 4.32 4.41 1ijcA15 LYS 41 HB2 -0.12 0.00 -0.01 -0.04 1.87 1.70 1ijcA15 LYS 41 HB3 -0.07 0.27 0.13 -0.04 1.79 2.08 1ijcA15 LYS 41 HG2 -0.08 0.03 0.00 -0.04 1.46 1.37 1ijcA15 LYS 41 HG3 -0.10 -0.11 0.09 -0.04 1.46 1.30 1ijcA15 LYS 41 HD2 -0.14 0.04 -0.02 -0.04 1.69 1.53 1ijcA15 LYS 41 HD3 -0.12 0.04 0.00 -0.04 1.68 1.56 1ijcA15 LYS 41 HE2 -0.17 0.06 0.04 -0.04 2.99 2.88 1ijcA15 LYS 41 HE3 -0.19 -0.23 0.20 -0.04 2.99 2.73 1ijcA15 THR 42 H -0.23 0.00 -0.06 -0.55 8.28 7.44 1ijcA15 THR 42 HA -0.66 0.24 0.76 -0.75 4.39 3.98 1ijcA15 THR 42 HB -0.23 0.07 0.06 -0.04 4.32 4.18 1ijcA15 THR 42 HG23 -0.16 -0.00 -0.13 -0.04 1.22 0.88 1ijcA15 CYS 43 H -0.24 0.18 0.11 -0.55 8.50 8.01 1ijcA15 CYS 43 HA 0.02 0.15 0.77 -0.75 4.58 4.76 1ijcA15 CYS 43 HB2 0.14 0.05 -0.04 -0.04 2.97 3.08 1ijcA15 CYS 43 HB3 0.01 0.06 0.07 -0.04 2.97 3.07 1ijcA15 THR 44 H 0.11 0.11 -0.03 -0.55 8.28 7.92 1ijcA15 THR 44 HA 0.02 0.26 0.73 -0.75 4.39 4.64 1ijcA15 THR 44 HB -0.02 -0.00 -0.25 -0.04 4.32 4.01 1ijcA15 THR 44 HG23 0.21 -0.01 -0.08 -0.04 1.22 1.30 1ijcA15 GLU 45 H 0.09 0.04 -0.13 -0.55 8.60 8.05 1ijcA15 GLU 45 HA 0.13 0.08 0.18 -0.75 4.29 3.94 1ijcA15 GLU 45 HB2 0.10 -0.06 0.11 -0.04 2.09 2.20 1ijcA15 GLU 45 HB3 0.10 0.02 0.00 -0.04 1.99 2.07 1ijcA15 GLU 45 HG2 0.13 0.16 0.26 -0.04 2.34 2.85 1ijcA15 GLU 45 HG3 0.12 -0.04 0.12 -0.04 2.34 2.49 1ijcA15 ILE 46 H 0.17 0.20 0.28 -0.55 8.25 8.34 1ijcA15 ILE 46 HA 0.13 0.21 0.78 -0.75 4.18 4.55 1ijcA15 ILE 46 HB 0.34 -0.13 0.14 -0.04 1.89 2.20 1ijcA15 ILE 46 HG12 0.12 0.00 -0.11 -0.04 1.49 1.47 1ijcA15 ILE 46 HG13 0.17 0.43 -0.61 -0.04 1.21 1.15 1ijcA15 ILE 46 HG23 0.17 -0.01 -0.04 -0.04 0.93 1.01 1ijcA15 ILE 46 HD13 0.18 -0.06 -0.04 -0.04 0.88 0.92 1ijcA15 ASP 47 H 0.13 0.22 -0.03 -0.55 8.40 8.17 1ijcA15 ASP 47 HA 0.17 0.18 0.90 -0.75 4.63 5.13 1ijcA15 ASP 47 HB2 0.08 0.09 0.13 -0.04 2.71 2.98 1ijcA15 ASP 47 HB3 0.16 -0.01 0.10 -0.04 2.70 2.91 1ijcA15 THR 48 H 0.05 0.67 0.17 -0.55 8.28 8.62 1ijcA15 THR 48 HA 0.15 0.23 0.87 -0.75 4.39 4.89 1ijcA15 THR 48 HB 0.02 -0.06 0.25 -0.04 4.32 4.49 1ijcA15 THR 48 HG23 0.08 0.04 -0.12 -0.04 1.22 1.18 1ijcA15 TRP 49 H -0.38 -0.01 0.23 -0.55 7.97 7.26 1ijcA15 TRP 49 HA 0.01 0.28 0.87 -0.75 4.62 5.03 1ijcA15 TRP 49 HB2 0.01 0.05 0.03 -0.04 3.23 3.27 1ijcA15 TRP 49 HB3 0.01 0.06 0.06 -0.04 3.23 3.32 1ijcA15 TRP 49 HD1 0.03 0.02 0.08 -0.04 7.22 7.31 1ijcA15 TRP 49 HE1 0.04 0.04 0.05 -0.04 10.20 10.29 1ijcA15 TRP 49 HE3 0.01 0.06 -0.12 -0.04 7.59 7.49 1ijcA15 TRP 49 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 1ijcA15 TRP 49 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.11 1ijcA15 TRP 49 HH2 0.02 0.02 0.00 -0.04 7.19 7.20 1ijcA15 ASN 50 H -0.85 -0.18 0.22 -0.55 8.53 7.17 1ijcA15 ASN 50 HA -0.15 0.33 0.95 -0.75 4.76 5.13 1ijcA15 ASN 50 HB2 -0.39 -0.18 0.04 -0.04 2.88 2.30 1ijcA15 ASN 50 HB3 -0.27 0.14 0.00 -0.04 2.79 2.62 1ijcA15 ASN 50 HD21 -2.79 0.03 0.02 -0.04 7.03 4.26 1ijcA15 ASN 50 HD22 -0.87 0.07 -0.02 -0.04 7.74 6.87 1ijcA15 VAL 51 H -0.41 -0.18 0.20 -0.55 8.24 7.31 1ijcA15 VAL 51 HA -0.29 0.39 1.09 -0.75 4.13 4.56 1ijcA15 VAL 51 HB -0.07 -0.11 0.18 -0.04 2.12 2.08 1ijcA15 VAL 51 HG13 0.42 0.07 -0.13 -0.04 0.97 1.28 1ijcA15 VAL 51 HG23 0.11 -0.03 0.02 -0.04 0.95 1.00 1ijcA15 TYR 52 H -0.29 0.51 0.34 -0.55 8.29 8.30 1ijcA15 TYR 52 HA -0.02 0.18 0.92 -0.75 4.56 4.89 1ijcA15 TYR 52 HB2 -0.09 0.07 -0.11 -0.04 3.06 2.89 1ijcA15 TYR 52 HB3 -0.18 0.00 0.08 -0.04 2.98 2.84 1ijcA15 TYR 52 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.94 1ijcA15 TYR 52 HE2 -0.01 -0.01 -0.12 -0.04 6.85 6.67 1ijcA15 ASN 53 H 0.17 0.24 -0.08 -0.55 8.53 8.31 1ijcA15 ASN 53 HA -0.08 0.35 1.01 -0.75 4.76 5.28 1ijcA15 ASN 53 HB2 0.45 0.04 0.04 -0.04 2.88 3.37 1ijcA15 ASN 53 HB3 0.20 -0.38 0.30 -0.04 2.79 2.86 1ijcA15 ASN 53 HD21 0.46 0.01 -0.18 -0.04 7.03 7.27 1ijcA15 ASN 53 HD22 0.69 -0.08 -0.06 -0.04 7.74 8.24 1ijcA15 LYS 54 H -0.21 0.54 0.14 -0.55 8.42 8.34 1ijcA15 LYS 54 HA 0.09 0.10 0.99 -0.75 4.32 4.74 1ijcA15 LYS 54 HB2 0.26 0.02 -0.04 -0.04 1.87 2.07 1ijcA15 LYS 54 HB3 -0.23 0.07 0.09 -0.04 1.79 1.68 1ijcA15 LYS 54 HG2 0.16 0.01 -0.04 -0.04 1.46 1.55 1ijcA15 LYS 54 HG3 0.06 -0.01 -0.27 -0.04 1.46 1.20 1ijcA15 LYS 54 HD2 0.09 0.32 -0.24 -0.04 1.69 1.82 1ijcA15 LYS 54 HD3 0.12 -0.19 0.16 -0.04 1.68 1.73 1ijcA15 LYS 54 HE2 0.10 -0.05 0.06 -0.04 2.99 3.06 1ijcA15 LYS 54 HE3 0.13 -0.03 0.01 -0.04 2.99 3.05 1ijcA15 CYS 55 H 0.12 0.14 0.17 -0.55 8.50 8.38 1ijcA15 CYS 55 HA 0.18 0.40 0.96 -0.75 4.58 5.36 1ijcA15 CYS 55 HB2 0.25 0.04 -0.05 -0.04 2.97 3.17 1ijcA15 CYS 55 HB3 0.33 0.06 -0.06 -0.04 2.97 3.26 1ijcA15 CYS 56 H 0.11 0.31 0.24 -0.55 8.50 8.61 1ijcA15 CYS 56 HA -0.02 0.13 0.82 -0.75 4.58 4.76 1ijcA15 CYS 56 HB2 0.03 0.11 -0.14 -0.04 2.97 2.93 1ijcA15 CYS 56 HB3 -0.03 -0.06 -0.01 -0.04 2.97 2.83 1ijcA15 THR 57 H -0.16 0.17 0.16 -0.55 8.28 7.91 1ijcA15 THR 57 HA -0.59 0.26 0.87 -0.75 4.39 4.18 1ijcA15 THR 57 HB -0.44 0.07 0.15 -0.04 4.32 4.07 1ijcA15 THR 57 HG23 -0.34 -0.02 -0.07 -0.04 1.22 0.75 1ijcA15 THR 58 H -0.10 -0.06 -0.19 -0.55 8.28 7.38 1ijcA15 THR 58 HA -0.06 0.24 0.87 -0.75 4.39 4.68 1ijcA15 THR 58 HB -0.03 -0.02 0.15 -0.04 4.32 4.38 1ijcA15 THR 58 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1ijcA15 ASN 59 H -0.02 0.10 0.12 -0.55 8.53 8.17 1ijcA15 ASN 59 HA -0.00 0.10 0.50 -0.75 4.76 4.60 1ijcA15 ASN 59 HB2 -0.01 0.01 0.12 -0.04 2.88 2.96 1ijcA15 ASN 59 HB3 -0.01 0.01 0.03 -0.04 2.79 2.77 1ijcA15 ASN 59 HD21 0.01 -0.04 0.11 -0.04 7.03 7.07 1ijcA15 ASN 59 HD22 0.02 0.03 0.07 -0.04 7.74 7.83 1ijcA15 LEU 60 H 0.02 0.48 0.28 -0.55 8.37 8.60 1ijcA15 LEU 60 HA 0.04 -0.03 0.37 -0.75 4.35 3.98 1ijcA15 LEU 60 HB2 -0.09 0.00 -0.04 -0.04 1.64 1.47 1ijcA15 LEU 60 HB3 -0.19 0.05 0.07 -0.04 1.64 1.53 1ijcA15 LEU 60 HG 0.04 0.11 0.10 -0.04 1.64 1.84 1ijcA15 LEU 60 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1ijcA15 LEU 60 HD23 0.20 0.02 -0.21 -0.04 0.89 0.85 1ijcA15 CYS 61 H 0.00 0.10 -0.70 -0.55 8.50 7.36 1ijcA15 CYS 61 HA -0.02 0.11 0.43 -0.75 4.58 4.35 1ijcA15 CYS 61 HB2 -0.02 -0.02 -0.11 -0.04 2.97 2.78 1ijcA15 CYS 61 HB3 0.00 -0.03 -0.06 -0.04 2.97 2.84 1ijcA15 ASN 62 H 0.00 0.01 -1.02 -0.55 8.53 6.98 1ijcA15 ASN 62 HA 0.02 0.14 0.86 -0.75 4.76 5.03 1ijcA15 ASN 62 HB2 0.03 0.08 -0.11 -0.04 2.88 2.84 1ijcA15 ASN 62 HB3 0.06 -0.12 -0.06 -0.04 2.79 2.62 1ijcA15 ASN 62 HD21 0.07 -0.18 -0.06 -0.04 7.03 6.82 1ijcA15 ASN 62 HD22 0.05 0.24 0.06 -0.04 7.74 8.05 1ijcA15 THR 63 H 0.02 0.16 -0.03 -0.55 8.28 7.88 1ijcA15 THR 63 HA -0.01 0.27 0.73 -0.75 4.39 4.63 1ijcA15 THR 63 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1ijcA15 THR 63 HG23 -0.11 0.03 -0.10 -0.04 1.22 1.00