============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 50.419 204.676-213.321 -99.200 -91.000 PHE 5 1.000 52.235 214.293-205.672 -99.200 -91.000 HIS 12 0.900 48.495 211.510-201.971 -99.200 -91.000 PHE 35 1.000 53.069 218.352-204.951 -99.200 -91.000 PHE 53 1.000 62.382 212.349-205.467 -99.200 -91.000 HIS 66 0.900 44.951 225.847-198.005 -99.200 -91.000 PHE 77 1.000 35.440 203.368-168.727 -99.200 -91.000 HIS 82 0.900 37.794 208.029-159.958 -99.200 -91.000 TYR 83 0.840 43.296 207.865-168.316 -99.200 -91.000 HIS 89 0.900 43.654 215.344-184.593 -99.200 -91.000 TRP 92 1.040 44.843 222.399-189.099 -99.200 -91.000 TRP6 92 1.020 43.743 224.492-189.077 -99.200 -91.000 PHE 93 1.000 40.393 219.015-196.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df4R1 MET 1 HA 0.11 -0.20 0.25 -0.75 4.52 3.93 3df4R1 MET 1 HB2 0.08 0.04 0.00 -0.04 2.15 2.23 3df4R1 MET 1 HB3 0.10 -0.01 -0.00 -0.04 2.03 2.08 3df4R1 MET 1 HG2 0.05 0.02 0.06 -0.04 2.63 2.71 3df4R1 MET 1 HG3 0.06 0.04 0.04 -0.04 2.56 2.66 3df4R1 MET 1 HE3 0.04 0.04 0.06 -0.04 2.10 2.20 3df4R1 TYR 2 H 0.20 -0.01 0.23 -0.55 8.29 8.16 3df4R1 TYR 2 HA 0.04 0.34 0.86 -0.75 4.56 5.05 3df4R1 TYR 2 HB2 0.03 -0.17 -0.10 -0.04 3.06 2.78 3df4R1 TYR 2 HB3 0.04 -0.02 -0.35 -0.04 2.98 2.61 3df4R1 TYR 2 HD2 0.02 0.13 -0.29 -0.04 7.15 6.97 3df4R1 TYR 2 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 3df4R1 ALA 3 H -0.08 0.26 0.15 -0.55 8.40 8.19 3df4R1 ALA 3 HA 0.13 0.25 0.52 -0.75 4.34 4.49 3df4R1 ALA 3 HB3 0.17 0.01 -0.15 -0.04 1.41 1.40 3df4R1 VAL 4 H 0.17 0.28 0.28 -0.55 8.24 8.42 3df4R1 VAL 4 HA -0.16 0.39 0.76 -0.75 4.13 4.36 3df4R1 VAL 4 HB -0.05 -0.02 0.04 -0.04 2.12 2.05 3df4R1 VAL 4 HG13 -0.04 0.00 -0.31 -0.04 0.97 0.58 3df4R1 VAL 4 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.78 3df4R1 PHE 5 H -0.39 0.13 0.29 -0.55 8.34 7.82 3df4R1 PHE 5 HA -0.02 0.37 0.42 -0.75 4.62 4.64 3df4R1 PHE 5 HB2 -0.25 -0.07 -0.03 -0.04 3.15 2.76 3df4R1 PHE 5 HB3 -0.08 0.22 -0.05 -0.04 3.06 3.11 3df4R1 PHE 5 HD2 -0.44 0.11 -0.66 -0.04 7.28 6.24 3df4R1 PHE 5 HE2 -0.34 -0.01 -0.24 -0.04 7.38 6.75 3df4R1 PHE 5 HZ -0.13 0.00 -0.21 -0.04 7.32 6.94 3df4R1 GLN 6 H 0.10 0.17 0.09 -0.55 8.47 8.28 3df4R1 GLN 6 HA -0.01 0.22 0.64 -0.75 4.36 4.46 3df4R1 GLN 6 HB2 0.08 0.01 0.01 -0.04 2.15 2.20 3df4R1 GLN 6 HB3 0.06 -0.06 0.18 -0.04 2.02 2.16 3df4R1 GLN 6 HG2 0.06 -0.02 -0.07 -0.04 2.40 2.33 3df4R1 GLN 6 HG3 0.06 0.12 -0.17 -0.04 2.39 2.36 3df4R1 GLN 6 HE21 0.02 0.16 -0.33 -0.04 6.97 6.79 3df4R1 GLN 6 HE22 0.04 -0.02 -0.13 -0.04 7.69 7.54 3df4R1 SER 7 H -0.05 0.76 0.21 -0.55 8.46 8.84 3df4R1 SER 7 HA 0.01 0.05 0.27 -0.75 4.49 4.07 3df4R1 SER 7 HB2 0.07 -0.08 0.11 -0.04 3.95 4.01 3df4R1 SER 7 HB3 0.08 0.05 -0.08 -0.04 3.93 3.94 3df4R1 GLY 8 H 0.10 0.01 0.18 -0.55 8.43 8.18 3df4R1 GLY 8 HA2 0.08 0.28 0.56 -0.51 4.01 4.41 3df4R1 GLY 8 HA3 0.08 -0.26 0.43 -0.51 4.01 3.74 3df4R1 GLY 9 H 0.06 -0.45 0.15 -0.55 8.43 7.63 3df4R1 GLY 9 HA2 0.03 0.19 0.41 -0.51 4.01 4.13 3df4R1 GLY 9 HA3 0.03 0.04 0.27 -0.51 4.01 3.84 3df4R1 LYS 10 H 0.03 -0.40 0.18 -0.55 8.42 7.68 3df4R1 LYS 10 HA -0.06 0.29 0.90 -0.75 4.32 4.70 3df4R1 LYS 10 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.83 3df4R1 LYS 10 HB3 -0.18 0.03 0.23 -0.04 1.79 1.84 3df4R1 LYS 10 HG2 -0.05 0.08 0.02 -0.04 1.46 1.47 3df4R1 LYS 10 HG3 -0.03 0.12 -0.18 -0.04 1.46 1.33 3df4R1 LYS 10 HD2 0.05 -0.43 0.09 -0.04 1.69 1.35 3df4R1 LYS 10 HD3 0.06 0.08 0.04 -0.04 1.68 1.81 3df4R1 LYS 10 HE2 0.03 0.08 -0.04 -0.04 2.99 3.02 3df4R1 LYS 10 HE3 0.02 0.10 -0.13 -0.04 2.99 2.93 3df4R1 GLN 11 H -0.24 0.17 0.23 -0.55 8.47 8.09 3df4R1 GLN 11 HA -0.30 0.65 1.12 -0.75 4.36 5.08 3df4R1 GLN 11 HB2 -0.21 0.00 0.02 -0.04 2.15 1.93 3df4R1 GLN 11 HB3 -0.20 -0.09 0.16 -0.04 2.02 1.85 3df4R1 GLN 11 HG2 -0.07 0.07 -0.19 -0.04 2.40 2.17 3df4R1 GLN 11 HG3 -0.10 -0.06 -0.01 -0.04 2.39 2.18 3df4R1 GLN 11 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.91 3df4R1 GLN 11 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.58 3df4R1 HIS 12 H -0.54 0.09 0.23 -0.55 8.41 7.64 3df4R1 HIS 12 HA -0.23 0.13 0.69 -0.75 4.63 4.47 3df4R1 HIS 12 HB2 -0.78 -0.08 -0.07 -0.04 3.26 2.29 3df4R1 HIS 12 HB3 -0.21 0.06 -0.15 -0.04 3.20 2.86 3df4R1 HIS 12 HD2 -0.07 0.02 0.02 -0.04 6.97 6.89 3df4R1 HIS 12 HE1 -0.06 -0.22 -0.01 -0.04 7.75 7.41 3df4R1 ARG 13 H -0.13 0.16 0.08 -0.55 8.46 8.02 3df4R1 ARG 13 HA -0.17 0.48 0.81 -0.75 4.34 4.71 3df4R1 ARG 13 HB2 -0.18 -0.07 0.14 -0.04 1.90 1.76 3df4R1 ARG 13 HB3 -0.17 -0.00 0.26 -0.04 1.80 1.85 3df4R1 ARG 13 HG2 -0.60 0.06 0.05 -0.04 1.67 1.14 3df4R1 ARG 13 HG3 -0.43 -0.05 0.03 -0.04 1.67 1.19 3df4R1 ARG 13 HD2 -0.83 -0.01 0.00 -0.04 3.22 2.35 3df4R1 ARG 13 HD3 -0.22 -0.04 0.04 -0.04 3.22 2.96 3df4R1 VAL 14 H 0.01 0.39 0.02 -0.55 8.24 8.11 3df4R1 VAL 14 HA 0.02 0.23 0.69 -0.75 4.13 4.31 3df4R1 VAL 14 HB 0.15 -0.05 -0.21 -0.04 2.12 1.96 3df4R1 VAL 14 HG13 0.34 -0.02 -0.32 -0.04 0.97 0.93 3df4R1 VAL 14 HG23 0.10 -0.13 -0.07 -0.04 0.95 0.81 3df4R1 SER 15 H 0.07 0.29 -0.02 -0.55 8.46 8.26 3df4R1 SER 15 HA 0.08 -0.04 0.21 -0.75 4.49 3.99 3df4R1 SER 15 HB2 0.08 -0.01 -0.14 -0.04 3.95 3.84 3df4R1 SER 15 HB3 0.07 0.29 -0.42 -0.04 3.93 3.82 3df4R1 GLU 16 H 0.06 0.06 -0.15 -0.55 8.60 8.02 3df4R1 GLU 16 HA 0.04 0.18 -0.01 -0.75 4.29 3.74 3df4R1 GLU 16 HB2 0.03 0.07 0.02 -0.04 2.09 2.16 3df4R1 GLU 16 HB3 0.03 -0.14 -0.39 -0.04 1.99 1.46 3df4R1 GLU 16 HG2 0.05 -0.10 -0.02 -0.04 2.34 2.23 3df4R1 GLU 16 HG3 0.03 0.03 0.03 -0.04 2.34 2.40 3df4R1 GLY 17 H 0.03 0.62 0.28 -0.55 8.43 8.82 3df4R1 GLY 17 HA2 0.02 -0.08 0.42 -0.51 4.01 3.87 3df4R1 GLY 17 HA3 0.03 0.15 0.91 -0.51 4.01 4.59 3df4R1 GLN 18 H 0.04 0.50 0.04 -0.55 8.47 8.50 3df4R1 GLN 18 HA 0.03 0.05 0.74 -0.75 4.36 4.43 3df4R1 GLN 18 HB2 0.04 0.02 -0.02 -0.04 2.15 2.15 3df4R1 GLN 18 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 3df4R1 GLN 18 HG2 0.04 0.23 0.12 -0.04 2.40 2.75 3df4R1 GLN 18 HG3 0.05 -0.18 0.16 -0.04 2.39 2.38 3df4R1 GLN 18 HE21 0.00 0.10 -0.03 -0.04 6.97 7.00 3df4R1 GLN 18 HE22 0.03 0.07 -0.07 -0.04 7.69 7.67 3df4R1 THR 19 H 0.04 0.12 0.25 -0.55 8.28 8.14 3df4R1 THR 19 HA 0.05 -0.02 0.44 -0.75 4.39 4.11 3df4R1 THR 19 HB 0.04 0.17 0.25 -0.04 4.32 4.75 3df4R1 THR 19 HG23 0.03 -0.03 0.24 -0.04 1.22 1.41 3df4R1 VAL 20 H 0.06 0.05 0.04 -0.55 8.24 7.84 3df4R1 VAL 20 HA 0.03 0.24 0.84 -0.75 4.13 4.48 3df4R1 VAL 20 HB -0.02 -0.08 -0.16 -0.04 2.12 1.83 3df4R1 VAL 20 HG13 -0.20 -0.06 0.05 -0.04 0.97 0.71 3df4R1 VAL 20 HG23 0.07 0.03 -0.32 -0.04 0.95 0.69 3df4R1 ARG 21 H -0.06 0.25 0.17 -0.55 8.46 8.27 3df4R1 ARG 21 HA 0.07 0.18 0.88 -0.75 4.34 4.71 3df4R1 ARG 21 HB2 0.33 0.19 0.06 -0.04 1.90 2.44 3df4R1 ARG 21 HB3 0.20 0.01 -0.18 -0.04 1.80 1.78 3df4R1 ARG 21 HG2 0.08 -0.05 -0.01 -0.04 1.67 1.65 3df4R1 ARG 21 HG3 0.12 -0.05 -0.21 -0.04 1.67 1.49 3df4R1 ARG 21 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 3df4R1 ARG 21 HD3 0.25 0.02 -0.14 -0.04 3.22 3.31 3df4R1 LEU 22 H 0.08 0.56 0.22 -0.55 8.37 8.68 3df4R1 LEU 22 HA 0.09 0.12 0.62 -0.75 4.35 4.43 3df4R1 LEU 22 HB2 0.09 -0.07 0.09 -0.04 1.64 1.71 3df4R1 LEU 22 HB3 0.03 0.00 0.04 -0.04 1.64 1.67 3df4R1 LEU 22 HG 0.09 0.07 -0.24 -0.04 1.64 1.52 3df4R1 LEU 22 HD13 0.21 -0.00 -0.26 -0.04 0.93 0.84 3df4R1 LEU 22 HD23 0.04 -0.05 -0.52 -0.04 0.89 0.32 3df4R1 GLU 23 H 0.09 -0.06 0.17 -0.55 8.60 8.26 3df4R1 GLU 23 HA 0.12 0.08 0.39 -0.75 4.29 4.12 3df4R1 GLU 23 HB2 0.07 -0.02 0.13 -0.04 2.09 2.22 3df4R1 GLU 23 HB3 0.07 0.11 -0.03 -0.04 1.99 2.10 3df4R1 GLU 23 HG2 0.09 -0.16 0.08 -0.04 2.34 2.30 3df4R1 GLU 23 HG3 0.07 0.10 -0.09 -0.04 2.34 2.38 3df4R1 LYS 24 H 0.09 0.10 0.04 -0.55 8.42 8.09 3df4R1 LYS 24 HA -0.16 -0.02 0.31 -0.75 4.32 3.69 3df4R1 LYS 24 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 3df4R1 LYS 24 HB3 -0.09 -0.02 0.11 -0.04 1.79 1.76 3df4R1 LYS 24 HG2 -0.18 0.07 -0.57 -0.04 1.46 0.74 3df4R1 LYS 24 HG3 -0.23 0.02 -0.08 -0.04 1.46 1.12 3df4R1 LYS 24 HD2 -0.33 -0.02 -0.02 -0.04 1.69 1.29 3df4R1 LYS 24 HD3 -0.30 0.01 -0.10 -0.04 1.68 1.25 3df4R1 LYS 24 HE2 -0.63 0.03 -0.01 -0.04 2.99 2.34 3df4R1 LYS 24 HE3 -1.01 -0.06 0.04 -0.04 2.99 1.91 3df4R1 LEU 25 H -0.13 0.06 0.16 -0.55 8.37 7.92 3df4R1 LEU 25 HA -0.01 0.13 0.67 -0.75 4.35 4.38 3df4R1 LEU 25 HB2 0.00 -0.03 0.08 -0.04 1.64 1.66 3df4R1 LEU 25 HB3 0.01 -0.04 -0.12 -0.04 1.64 1.45 3df4R1 LEU 25 HG 0.10 -0.06 -0.08 -0.04 1.64 1.57 3df4R1 LEU 25 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 3df4R1 LEU 25 HD23 0.09 0.05 -0.15 -0.04 0.89 0.85 3df4R1 ASP 26 H -0.02 0.17 0.08 -0.55 8.40 8.08 3df4R1 ASP 26 HA 0.00 0.11 0.42 -0.75 4.63 4.41 3df4R1 ASP 26 HB2 -0.04 0.02 0.13 -0.04 2.71 2.79 3df4R1 ASP 26 HB3 -0.02 -0.01 0.23 -0.04 2.70 2.86 3df4R1 ILE 27 H 0.13 0.65 0.05 -0.55 8.25 8.53 3df4R1 ILE 27 HA -0.00 0.14 0.88 -0.75 4.18 4.44 3df4R1 ILE 27 HB 0.05 0.05 -0.08 -0.04 1.89 1.87 3df4R1 ILE 27 HG12 -0.00 -0.11 -0.50 -0.04 1.49 0.84 3df4R1 ILE 27 HG13 -0.04 -0.03 -0.17 -0.04 1.21 0.93 3df4R1 ILE 27 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.76 3df4R1 ILE 27 HD13 -0.03 0.11 -0.11 -0.04 0.88 0.80 3df4R1 ALA 28 H -0.03 0.09 0.06 -0.55 8.40 7.98 3df4R1 ALA 28 HA -0.08 0.04 0.31 -0.75 4.34 3.86 3df4R1 ALA 28 HB3 -0.05 0.01 0.00 -0.04 1.41 1.32 3df4R1 THR 29 H -0.15 0.11 0.15 -0.55 8.28 7.85 3df4R1 THR 29 HA -0.40 0.06 0.39 -0.75 4.39 3.69 3df4R1 THR 29 HB -0.10 0.02 0.05 -0.04 4.32 4.25 3df4R1 THR 29 HG23 -0.14 -0.01 0.11 -0.04 1.22 1.13 3df4R1 GLY 30 H -0.08 -0.01 -0.42 -0.55 8.43 7.38 3df4R1 GLY 30 HA2 -0.04 0.45 0.87 -0.51 4.01 4.78 3df4R1 GLY 30 HA3 -0.04 -0.03 0.31 -0.51 4.01 3.73 3df4R1 GLU 31 H -0.04 0.34 0.07 -0.55 8.60 8.43 3df4R1 GLU 31 HA -0.04 0.17 0.75 -0.75 4.29 4.42 3df4R1 GLU 31 HB2 -0.04 -0.10 -0.22 -0.04 2.09 1.69 3df4R1 GLU 31 HB3 -0.05 0.01 -0.09 -0.04 1.99 1.82 3df4R1 GLU 31 HG2 -0.04 0.04 0.15 -0.04 2.34 2.45 3df4R1 GLU 31 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 3df4R1 THR 32 H -0.05 0.18 0.15 -0.55 8.28 8.00 3df4R1 THR 32 HA -0.08 0.21 1.12 -0.75 4.39 4.89 3df4R1 THR 32 HB -0.07 -0.02 0.07 -0.04 4.32 4.26 3df4R1 THR 32 HG23 -0.07 -0.00 -0.22 -0.04 1.22 0.89 3df4R1 VAL 33 H -0.16 0.76 0.38 -0.55 8.24 8.68 3df4R1 VAL 33 HA -0.20 0.21 0.94 -0.75 4.13 4.33 3df4R1 VAL 33 HB -0.47 0.02 -0.01 -0.04 2.12 1.62 3df4R1 VAL 33 HG13 -0.14 0.02 -0.19 -0.04 0.97 0.61 3df4R1 VAL 33 HG23 -0.45 -0.01 -0.14 -0.04 0.95 0.30 3df4R1 GLU 34 H -0.30 0.24 0.14 -0.55 8.60 8.13 3df4R1 GLU 34 HA -0.28 0.49 1.17 -0.75 4.29 4.91 3df4R1 GLU 34 HB2 -0.14 0.01 0.08 -0.04 2.09 2.00 3df4R1 GLU 34 HB3 -0.12 0.01 -0.14 -0.04 1.99 1.70 3df4R1 GLU 34 HG2 -0.13 0.02 -0.32 -0.04 2.34 1.87 3df4R1 GLU 34 HG3 -0.09 0.04 -0.16 -0.04 2.34 2.08 3df4R1 PHE 35 H -0.27 0.42 0.26 -0.55 8.34 8.20 3df4R1 PHE 35 HA -0.17 0.14 0.76 -0.75 4.62 4.59 3df4R1 PHE 35 HB2 -0.52 -0.10 0.19 -0.04 3.15 2.67 3df4R1 PHE 35 HB3 -0.32 0.02 -0.04 -0.04 3.06 2.69 3df4R1 PHE 35 HD2 -0.56 -0.02 -0.05 -0.04 7.28 6.61 3df4R1 PHE 35 HE2 -0.17 0.03 -0.13 -0.04 7.38 7.07 3df4R1 PHE 35 HZ -0.04 0.02 -0.17 -0.04 7.32 7.08 3df4R1 ALA 36 H -0.02 0.22 0.24 -0.55 8.40 8.30 3df4R1 ALA 36 HA -0.03 0.27 0.80 -0.75 4.34 4.62 3df4R1 ALA 36 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 3df4R1 GLU 37 H -0.14 -0.02 -0.03 -0.55 8.60 7.86 3df4R1 GLU 37 HA -1.42 0.25 0.46 -0.75 4.29 2.83 3df4R1 GLU 37 HB2 -0.38 -0.13 0.26 -0.04 2.09 1.80 3df4R1 GLU 37 HB3 -1.11 0.09 0.10 -0.04 1.99 1.03 3df4R1 GLU 37 HG2 -0.10 0.09 0.09 -0.04 2.34 2.38 3df4R1 GLU 37 HG3 -0.17 -0.04 0.13 -0.04 2.34 2.22 3df4R1 VAL 38 H -0.07 0.66 -0.65 -0.55 8.24 7.63 3df4R1 VAL 38 HA 0.18 0.39 0.81 -0.75 4.13 4.75 3df4R1 VAL 38 HB 0.11 -0.07 0.06 -0.04 2.12 2.17 3df4R1 VAL 38 HG13 0.07 0.01 0.02 -0.04 0.97 1.02 3df4R1 VAL 38 HG23 0.14 -0.12 0.03 -0.04 0.95 0.96 3df4R1 LEU 39 H 0.21 0.16 0.04 -0.55 8.37 8.24 3df4R1 LEU 39 HA 0.20 0.17 0.91 -0.75 4.35 4.88 3df4R1 LEU 39 HB2 0.08 0.12 0.18 -0.04 1.64 1.98 3df4R1 LEU 39 HB3 0.23 -0.10 0.01 -0.04 1.64 1.74 3df4R1 LEU 39 HG 0.11 -0.05 -0.08 -0.04 1.64 1.59 3df4R1 LEU 39 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 3df4R1 LEU 39 HD23 0.38 -0.02 -0.09 -0.04 0.89 1.13 3df4R1 MET 40 H 0.14 0.19 -0.18 -0.55 8.47 8.07 3df4R1 MET 40 HA 0.10 0.27 0.47 -0.75 4.52 4.62 3df4R1 MET 40 HB2 0.09 0.16 -0.34 -0.04 2.15 2.03 3df4R1 MET 40 HB3 0.12 -0.15 -0.24 -0.04 2.03 1.71 3df4R1 MET 40 HG2 0.22 -0.02 -0.14 -0.04 2.63 2.64 3df4R1 MET 40 HG3 0.27 -0.03 -0.26 -0.04 2.56 2.50 3df4R1 MET 40 HE3 0.12 -0.01 -0.08 -0.04 2.10 2.10 3df4R1 ILE 41 H 0.10 0.28 0.15 -0.55 8.25 8.24 3df4R1 ILE 41 HA 0.14 0.24 0.73 -0.75 4.18 4.53 3df4R1 ILE 41 HB 0.06 -0.01 0.05 -0.04 1.89 1.95 3df4R1 ILE 41 HG12 0.09 -0.15 -0.61 -0.04 1.49 0.77 3df4R1 ILE 41 HG13 0.07 0.04 -0.11 -0.04 1.21 1.17 3df4R1 ILE 41 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 3df4R1 ILE 41 HD13 0.09 0.07 0.04 -0.04 0.88 1.04 3df4R1 ALA 42 H 0.12 0.08 0.13 -0.55 8.40 8.19 3df4R1 ALA 42 HA -0.14 0.12 0.48 -0.75 4.34 4.06 3df4R1 ALA 42 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 3df4R1 ASN 43 H -0.01 0.10 0.07 -0.55 8.53 8.15 3df4R1 ASN 43 HA -0.01 0.05 0.32 -0.75 4.76 4.37 3df4R1 ASN 43 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 3df4R1 ASN 43 HB3 0.01 0.03 -0.55 -0.04 2.79 2.23 3df4R1 ASN 43 HD21 -0.00 0.08 -0.02 -0.04 7.03 7.05 3df4R1 ASN 43 HD22 -0.00 -0.05 0.09 -0.04 7.74 7.74 3df4R1 GLY 44 H -0.01 0.12 0.11 -0.55 8.43 8.10 3df4R1 GLY 44 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 3df4R1 GLY 44 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 3df4R1 GLU 45 H -0.02 0.03 -0.58 -0.55 8.60 7.50 3df4R1 GLU 45 HA -0.02 0.15 0.88 -0.75 4.29 4.54 3df4R1 GLU 45 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 3df4R1 GLU 45 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 3df4R1 GLU 45 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 3df4R1 GLU 45 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 3df4R1 GLU 46 H -0.05 0.09 -0.08 -0.55 8.60 8.02 3df4R1 GLU 46 HA -0.04 0.39 0.50 -0.75 4.29 4.39 3df4R1 GLU 46 HB2 -0.04 -0.05 -0.02 -0.04 2.09 1.94 3df4R1 GLU 46 HB3 -0.12 -0.00 0.09 -0.04 1.99 1.91 3df4R1 GLU 46 HG2 -0.05 0.01 0.05 -0.04 2.34 2.31 3df4R1 GLU 46 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20 3df4R1 VAL 47 H 0.03 0.57 0.30 -0.55 8.24 8.58 3df4R1 VAL 47 HA 0.02 0.23 0.95 -0.75 4.13 4.57 3df4R1 VAL 47 HB 0.05 -0.14 0.23 -0.04 2.12 2.22 3df4R1 VAL 47 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 3df4R1 VAL 47 HG23 0.02 0.05 -0.06 -0.04 0.95 0.93 3df4R1 LYS 48 H 0.02 0.29 -0.15 -0.55 8.42 8.02 3df4R1 LYS 48 HA 0.04 0.08 0.47 -0.75 4.32 4.16 3df4R1 LYS 48 HB2 0.01 0.07 0.16 -0.04 1.87 2.08 3df4R1 LYS 48 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 3df4R1 LYS 48 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 3df4R1 LYS 48 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 3df4R1 LYS 48 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 3df4R1 LYS 48 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3df4R1 LYS 48 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 3df4R1 LYS 48 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3df4R1 ILE 49 H 0.05 0.56 -0.19 -0.55 8.25 8.12 3df4R1 ILE 49 HA 0.03 -0.17 0.16 -0.75 4.18 3.44 3df4R1 ILE 49 HB 0.04 0.53 -0.29 -0.04 1.89 2.12 3df4R1 ILE 49 HG12 0.09 -0.37 -0.04 -0.04 1.49 1.13 3df4R1 ILE 49 HG13 0.04 -0.00 -0.10 -0.04 1.21 1.11 3df4R1 ILE 49 HG23 0.08 -0.00 -0.23 -0.04 0.93 0.74 3df4R1 ILE 49 HD13 -0.04 0.10 -0.23 -0.04 0.88 0.67 3df4R1 GLY 50 H 0.01 -0.05 0.08 -0.55 8.43 7.92 3df4R1 GLY 50 HA2 -0.01 0.12 0.56 -0.51 4.01 4.16 3df4R1 GLY 50 HA3 -0.01 -0.13 0.40 -0.51 4.01 3.76 3df4R1 VAL 51 H -0.01 -0.04 0.09 -0.55 8.24 7.72 3df4R1 VAL 51 HA -0.06 0.03 0.35 -0.75 4.13 3.70 3df4R1 VAL 51 HB -0.04 0.03 0.07 -0.04 2.12 2.13 3df4R1 VAL 51 HG13 -0.01 -0.03 0.05 -0.04 0.97 0.94 3df4R1 VAL 51 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 3df4R1 PRO 52 HA -0.49 -0.04 0.34 -0.51 4.44 3.75 3df4R1 PRO 52 HB2 -0.49 -0.00 0.06 -0.04 2.28 1.81 3df4R1 PRO 52 HB3 -0.99 -0.02 0.03 -0.04 2.02 1.00 3df4R1 PRO 52 HG2 -0.17 -0.01 0.06 -0.04 2.03 1.88 3df4R1 PRO 52 HG3 -0.23 0.04 0.08 -0.04 2.03 1.88 3df4R1 PRO 52 HD2 -0.11 0.05 0.14 -0.04 3.68 3.72 3df4R1 PRO 52 HD3 -0.11 0.09 0.19 -0.04 3.65 3.78 3df4R1 PHE 53 H -0.26 -0.00 0.07 -0.55 8.34 7.59 3df4R1 PHE 53 HA 0.04 -0.14 0.21 -0.75 4.62 3.99 3df4R1 PHE 53 HB2 0.04 0.19 0.07 -0.04 3.15 3.41 3df4R1 PHE 53 HB3 0.05 0.17 -0.01 -0.04 3.06 3.23 3df4R1 PHE 53 HD2 0.04 0.07 -0.37 -0.04 7.28 6.99 3df4R1 PHE 53 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 3df4R1 PHE 53 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.24 3df4R1 VAL 54 H 0.22 0.46 0.29 -0.55 8.24 8.66 3df4R1 VAL 54 HA 0.08 0.09 0.83 -0.75 4.13 4.38 3df4R1 VAL 54 HB 0.09 -0.04 -0.03 -0.04 2.12 2.09 3df4R1 VAL 54 HG13 0.09 0.08 -0.13 -0.04 0.97 0.97 3df4R1 VAL 54 HG23 0.05 -0.07 -0.02 -0.04 0.95 0.87 3df4R1 ASP 55 H 0.06 0.06 0.11 -0.55 8.40 8.08 3df4R1 ASP 55 HA 0.06 0.06 0.32 -0.75 4.63 4.32 3df4R1 ASP 55 HB2 0.03 0.00 0.09 -0.04 2.71 2.80 3df4R1 ASP 55 HB3 0.04 -0.03 0.15 -0.04 2.70 2.82 3df4R1 GLY 56 H 0.05 -0.07 -0.49 -0.55 8.43 7.37 3df4R1 GLY 56 HA2 0.03 0.21 0.89 -0.51 4.01 4.64 3df4R1 GLY 56 HA3 0.03 -0.17 0.33 -0.51 4.01 3.69 3df4R1 GLY 57 H 0.03 -0.04 0.06 -0.55 8.43 7.93 3df4R1 GLY 57 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 3df4R1 GLY 57 HA3 0.05 0.08 0.38 -0.51 4.01 4.00 3df4R1 VAL 58 H 0.02 0.20 0.19 -0.55 8.24 8.10 3df4R1 VAL 58 HA 0.01 0.35 0.55 -0.75 4.13 4.29 3df4R1 VAL 58 HB -0.02 0.32 -0.14 -0.04 2.12 2.24 3df4R1 VAL 58 HG13 -0.02 -0.06 -0.23 -0.04 0.97 0.62 3df4R1 VAL 58 HG23 -0.06 -0.02 -0.59 -0.04 0.95 0.23 3df4R1 ILE 59 H -0.01 0.51 0.28 -0.55 8.25 8.48 3df4R1 ILE 59 HA -0.00 -0.23 1.05 -0.75 4.18 4.25 3df4R1 ILE 59 HB -0.05 0.01 0.17 -0.04 1.89 1.98 3df4R1 ILE 59 HG12 0.12 0.07 -0.09 -0.04 1.49 1.55 3df4R1 ILE 59 HG13 0.07 -0.08 -0.03 -0.04 1.21 1.13 3df4R1 ILE 59 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3df4R1 ILE 59 HD13 0.08 0.04 0.04 -0.04 0.88 1.00 3df4R1 LYS 60 H -0.03 0.01 0.36 -0.55 8.42 8.20 3df4R1 LYS 60 HA -0.13 0.44 1.00 -0.75 4.32 4.88 3df4R1 LYS 60 HB2 -0.05 0.02 0.02 -0.04 1.87 1.82 3df4R1 LYS 60 HB3 -0.04 -0.01 0.11 -0.04 1.79 1.81 3df4R1 LYS 60 HG2 -0.06 0.00 -0.13 -0.04 1.46 1.24 3df4R1 LYS 60 HG3 -0.09 0.10 -0.13 -0.04 1.46 1.29 3df4R1 LYS 60 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.49 3df4R1 LYS 60 HD3 -0.04 0.02 -0.06 -0.04 1.68 1.56 3df4R1 LYS 60 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.83 3df4R1 LYS 60 HE3 -0.06 0.02 -0.14 -0.04 2.99 2.76 3df4R1 ALA 61 H -0.20 0.69 0.29 -0.55 8.40 8.63 3df4R1 ALA 61 HA -0.04 0.09 0.95 -0.75 4.34 4.59 3df4R1 ALA 61 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3df4R1 GLU 62 H -0.02 -0.20 0.28 -0.55 8.60 8.12 3df4R1 GLU 62 HA -0.05 0.33 1.04 -0.75 4.29 4.86 3df4R1 GLU 62 HB2 -0.03 0.02 -0.14 -0.04 2.09 1.90 3df4R1 GLU 62 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 3df4R1 GLU 62 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.11 3df4R1 GLU 62 HG3 -0.02 0.13 -0.50 -0.04 2.34 1.91 3df4R1 VAL 63 H -0.03 0.53 0.24 -0.55 8.24 8.43 3df4R1 VAL 63 HA 0.02 0.30 0.41 -0.75 4.13 4.11 3df4R1 VAL 63 HB 0.11 0.04 -0.02 -0.04 2.12 2.21 3df4R1 VAL 63 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 3df4R1 VAL 63 HG23 -0.02 0.21 0.04 -0.04 0.95 1.14 3df4R1 VAL 64 H 0.02 0.07 -0.16 -0.55 8.24 7.62 3df4R1 VAL 64 HA -0.00 0.13 0.75 -0.75 4.13 4.26 3df4R1 VAL 64 HB 0.03 -0.01 0.24 -0.04 2.12 2.34 3df4R1 VAL 64 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 3df4R1 VAL 64 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 3df4R1 ALA 65 H -0.02 0.59 0.05 -0.55 8.40 8.48 3df4R1 ALA 65 HA -0.07 -0.03 0.46 -0.75 4.34 3.95 3df4R1 ALA 65 HB3 -0.01 0.07 0.05 -0.04 1.41 1.48 3df4R1 HIS 66 H -0.01 0.06 0.21 -0.55 8.41 8.12 3df4R1 HIS 66 HA -0.26 0.16 0.95 -0.75 4.63 4.74 3df4R1 HIS 66 HB2 -0.02 -0.04 0.11 -0.04 3.26 3.26 3df4R1 HIS 66 HB3 -0.02 -0.02 0.18 -0.04 3.20 3.30 3df4R1 HIS 66 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.83 3df4R1 HIS 66 HE1 -0.05 0.01 -0.06 -0.04 7.75 7.61 3df4R1 GLY 67 H -0.16 0.31 0.35 -0.55 8.43 8.39 3df4R1 GLY 67 HA2 0.08 0.03 0.40 -0.51 4.01 4.02 3df4R1 GLY 67 HA3 -0.01 0.08 0.41 -0.51 4.01 3.98 3df4R1 ARG 68 H 0.33 0.27 0.13 -0.55 8.46 8.65 3df4R1 ARG 68 HA 0.26 0.07 0.80 -0.75 4.34 4.70 3df4R1 ARG 68 HB2 -0.15 -0.04 0.00 -0.04 1.90 1.67 3df4R1 ARG 68 HB3 -0.30 0.13 -0.16 -0.04 1.80 1.43 3df4R1 ARG 68 HG2 -0.60 -0.08 -0.02 -0.04 1.67 0.94 3df4R1 ARG 68 HG3 -0.19 -0.06 -0.42 -0.04 1.67 0.96 3df4R1 ARG 68 HD2 -1.21 -0.05 -0.12 -0.04 3.22 1.79 3df4R1 ARG 68 HD3 -2.30 -0.04 -0.07 -0.04 3.22 0.77 3df4R1 GLY 69 H -0.02 0.66 0.22 -0.55 8.43 8.75 3df4R1 GLY 69 HA2 -0.24 -0.10 0.36 -0.51 4.01 3.52 3df4R1 GLY 69 HA3 -0.15 0.04 0.42 -0.51 4.01 3.81 3df4R1 GLU 70 H -0.10 -0.02 0.14 -0.55 8.60 8.07 3df4R1 GLU 70 HA -0.06 0.07 0.37 -0.75 4.29 3.90 3df4R1 GLU 70 HB2 -0.04 -0.15 0.23 -0.04 2.09 2.09 3df4R1 GLU 70 HB3 -0.05 -0.00 0.16 -0.04 1.99 2.06 3df4R1 GLU 70 HG2 -0.04 0.01 0.01 -0.04 2.34 2.27 3df4R1 GLU 70 HG3 -0.07 -0.04 0.09 -0.04 2.34 2.27 3df4R1 LYS 71 H -0.04 0.08 0.17 -0.55 8.42 8.07 3df4R1 LYS 71 HA -0.05 0.33 0.91 -0.75 4.32 4.75 3df4R1 LYS 71 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 3df4R1 LYS 71 HB3 -0.03 -0.06 0.16 -0.04 1.79 1.82 3df4R1 LYS 71 HG2 -0.02 -0.05 -0.10 -0.04 1.46 1.24 3df4R1 LYS 71 HG3 -0.02 0.05 -0.36 -0.04 1.46 1.09 3df4R1 LYS 71 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.54 3df4R1 LYS 71 HD3 -0.04 0.06 -0.01 -0.04 1.68 1.65 3df4R1 LYS 71 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 3df4R1 LYS 71 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3df4R1 VAL 72 H 0.00 0.70 0.32 -0.55 8.24 8.71 3df4R1 VAL 72 HA 0.00 0.14 0.85 -0.75 4.13 4.37 3df4R1 VAL 72 HB 0.09 -0.11 -0.00 -0.04 2.12 2.05 3df4R1 VAL 72 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 3df4R1 VAL 72 HG23 0.09 0.10 -0.28 -0.04 0.95 0.82 3df4R1 LYS 73 H -0.00 0.18 0.16 -0.55 8.42 8.20 3df4R1 LYS 73 HA -0.00 0.15 0.78 -0.75 4.32 4.50 3df4R1 LYS 73 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 3df4R1 LYS 73 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.74 3df4R1 LYS 73 HG2 -0.01 0.03 0.05 -0.04 1.46 1.48 3df4R1 LYS 73 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 3df4R1 LYS 73 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.55 3df4R1 LYS 73 HD3 -0.01 0.01 -0.35 -0.04 1.68 1.29 3df4R1 LYS 73 HE2 -0.02 0.10 -0.12 -0.04 2.99 2.91 3df4R1 LYS 73 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 3df4R1 ILE 74 H 0.00 0.71 0.34 -0.55 8.25 8.75 3df4R1 ILE 74 HA -0.01 0.15 0.99 -0.75 4.18 4.56 3df4R1 ILE 74 HB 0.01 0.08 0.15 -0.04 1.89 2.09 3df4R1 ILE 74 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.34 3df4R1 ILE 74 HG13 0.00 -0.06 -0.48 -0.04 1.21 0.64 3df4R1 ILE 74 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3df4R1 ILE 74 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.62 3df4R1 VAL 75 H -0.01 0.20 0.13 -0.55 8.24 8.01 3df4R1 VAL 75 HA -0.03 0.34 1.19 -0.75 4.13 4.87 3df4R1 VAL 75 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 3df4R1 VAL 75 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.83 3df4R1 VAL 75 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 3df4R1 LYS 76 H -0.07 0.70 0.35 -0.55 8.42 8.83 3df4R1 LYS 76 HA -0.02 0.13 0.88 -0.75 4.32 4.55 3df4R1 LYS 76 HB2 -0.18 0.03 0.00 -0.04 1.87 1.68 3df4R1 LYS 76 HB3 -0.55 -0.03 -0.07 -0.04 1.79 1.09 3df4R1 LYS 76 HG2 0.07 -0.02 -0.10 -0.04 1.46 1.37 3df4R1 LYS 76 HG3 0.07 -0.00 -0.03 -0.04 1.46 1.46 3df4R1 LYS 76 HD2 0.00 0.34 -0.03 -0.04 1.69 1.96 3df4R1 LYS 76 HD3 -0.00 -0.04 -0.33 -0.04 1.68 1.26 3df4R1 LYS 76 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 3df4R1 LYS 76 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3df4R1 PHE 77 H 0.10 0.25 0.10 -0.55 8.34 8.24 3df4R1 PHE 77 HA -0.11 0.35 1.08 -0.75 4.62 5.18 3df4R1 PHE 77 HB2 -0.06 -0.03 -0.10 -0.04 3.15 2.93 3df4R1 PHE 77 HB3 -0.02 0.00 0.10 -0.04 3.06 3.10 3df4R1 PHE 77 HD2 -0.02 -0.03 -0.09 -0.04 7.28 7.10 3df4R1 PHE 77 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 3df4R1 PHE 77 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 3df4R1 ARG 78 H -0.43 0.52 0.18 -0.55 8.46 8.17 3df4R1 ARG 78 HA 0.02 0.17 0.95 -0.75 4.34 4.73 3df4R1 ARG 78 HB2 0.26 0.02 -0.05 -0.04 1.90 2.09 3df4R1 ARG 78 HB3 0.10 -0.16 0.25 -0.04 1.80 1.95 3df4R1 ARG 78 HG2 0.01 0.05 -0.06 -0.04 1.67 1.63 3df4R1 ARG 78 HG3 0.04 0.04 0.03 -0.04 1.67 1.74 3df4R1 ARG 78 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 3df4R1 ARG 78 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 3df4R1 ARG 79 H 0.05 0.18 0.00 -0.55 8.46 8.14 3df4R1 ARG 79 HA -0.09 0.00 0.33 -0.75 4.34 3.82 3df4R1 ARG 79 HB2 0.13 0.00 0.07 -0.04 1.90 2.06 3df4R1 ARG 79 HB3 0.27 0.02 0.09 -0.04 1.80 2.14 3df4R1 ARG 79 HG2 0.08 -0.02 0.05 -0.04 1.67 1.75 3df4R1 ARG 79 HG3 0.05 0.05 -0.18 -0.04 1.67 1.54 3df4R1 ARG 79 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 3df4R1 ARG 79 HD3 0.11 0.00 0.01 -0.04 3.22 3.30 3df4R1 ARG 80 H 0.03 0.11 0.14 -0.55 8.46 8.19 3df4R1 ARG 80 HA 0.01 0.02 0.35 -0.75 4.34 3.97 3df4R1 ARG 80 HB2 0.02 0.03 -0.39 -0.04 1.90 1.52 3df4R1 ARG 80 HB3 0.01 0.03 0.22 -0.04 1.80 2.02 3df4R1 ARG 80 HG2 0.01 0.02 0.08 -0.04 1.67 1.75 3df4R1 ARG 80 HG3 0.03 -0.05 0.05 -0.04 1.67 1.66 3df4R1 ARG 80 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 3df4R1 ARG 80 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 3df4R1 LYS 81 H -0.04 0.04 -0.50 -0.55 8.42 7.36 3df4R1 LYS 81 HA -0.00 0.20 0.85 -0.75 4.32 4.61 3df4R1 LYS 81 HB2 -0.00 0.03 0.19 -0.04 1.87 2.05 3df4R1 LYS 81 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 3df4R1 LYS 81 HG2 -0.01 0.41 -0.28 -0.04 1.46 1.53 3df4R1 LYS 81 HG3 -0.01 -0.09 -0.06 -0.04 1.46 1.27 3df4R1 LYS 81 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.56 3df4R1 LYS 81 HD3 -0.01 0.38 -0.12 -0.04 1.68 1.90 3df4R1 LYS 81 HE2 -0.00 0.05 -0.09 -0.04 2.99 2.91 3df4R1 LYS 81 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.84 3df4R1 HIS 82 H 0.07 0.13 0.09 -0.55 8.41 8.16 3df4R1 HIS 82 HA -0.05 0.07 0.42 -0.75 4.63 4.32 3df4R1 HIS 82 HB2 -0.01 0.05 -0.40 -0.04 3.26 2.85 3df4R1 HIS 82 HB3 0.00 -0.01 0.13 -0.04 3.20 3.28 3df4R1 HIS 82 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 3df4R1 HIS 82 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 3df4R1 TYR 83 H -0.02 0.22 0.11 -0.55 8.29 8.05 3df4R1 TYR 83 HA -0.10 0.25 1.04 -0.75 4.56 5.00 3df4R1 TYR 83 HB2 -0.06 -0.01 0.00 -0.04 3.06 2.95 3df4R1 TYR 83 HB3 -0.13 -0.09 0.21 -0.04 2.98 2.93 3df4R1 TYR 83 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.02 3df4R1 TYR 83 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.71 3df4R1 ARG 84 H -0.12 0.30 0.15 -0.55 8.46 8.24 3df4R1 ARG 84 HA -0.18 0.21 0.98 -0.75 4.34 4.59 3df4R1 ARG 84 HB2 -0.07 -0.02 -0.04 -0.04 1.90 1.72 3df4R1 ARG 84 HB3 -0.10 0.01 0.08 -0.04 1.80 1.75 3df4R1 ARG 84 HG2 -0.04 0.01 -0.26 -0.04 1.67 1.33 3df4R1 ARG 84 HG3 0.05 -0.01 -0.00 -0.04 1.67 1.66 3df4R1 ARG 84 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.10 3df4R1 ARG 84 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 3df4R1 LYS 85 H -0.15 0.25 0.20 -0.55 8.42 8.17 3df4R1 LYS 85 HA -0.10 0.06 0.64 -0.75 4.32 4.17 3df4R1 LYS 85 HB2 -0.58 -0.00 -0.45 -0.04 1.87 0.80 3df4R1 LYS 85 HB3 -0.22 -0.06 0.01 -0.04 1.79 1.48 3df4R1 LYS 85 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.33 3df4R1 LYS 85 HG3 -0.04 0.08 0.14 -0.04 1.46 1.60 3df4R1 LYS 85 HD2 0.22 0.00 -0.07 -0.04 1.69 1.81 3df4R1 LYS 85 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 3df4R1 LYS 85 HE2 0.09 0.01 -0.01 -0.04 2.99 3.05 3df4R1 LYS 85 HE3 0.14 -0.02 -0.04 -0.04 2.99 3.03 3df4R1 GLN 86 H -0.04 0.24 0.16 -0.55 8.47 8.28 3df4R1 GLN 86 HA -0.03 0.28 1.09 -0.75 4.36 4.96 3df4R1 GLN 86 HB2 -0.02 -0.02 0.11 -0.04 2.15 2.18 3df4R1 GLN 86 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.95 3df4R1 GLN 86 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.30 3df4R1 GLN 86 HG3 -0.02 0.03 -0.19 -0.04 2.39 2.16 3df4R1 GLN 86 HE21 0.00 0.01 -0.06 -0.04 6.97 6.89 3df4R1 GLN 86 HE22 -0.00 0.00 -0.07 -0.04 7.69 7.57 3df4R1 GLN 87 H -0.01 0.86 0.38 -0.55 8.47 9.15 3df4R1 GLN 87 HA 0.01 0.13 0.93 -0.75 4.36 4.68 3df4R1 GLN 87 HB2 0.01 -0.01 -0.11 -0.04 2.15 2.00 3df4R1 GLN 87 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 3df4R1 GLN 87 HG2 0.04 0.11 -0.08 -0.04 2.40 2.42 3df4R1 GLN 87 HG3 0.03 -0.01 0.06 -0.04 2.39 2.43 3df4R1 GLN 87 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.90 3df4R1 GLN 87 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 3df4R1 GLY 88 H 0.02 0.18 0.20 -0.55 8.43 8.28 3df4R1 GLY 88 HA2 0.02 0.42 1.15 -0.51 4.01 5.09 3df4R1 GLY 88 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 3df4R1 HIS 89 H 0.08 0.48 0.38 -0.55 8.41 8.80 3df4R1 HIS 89 HA -0.03 0.15 0.91 -0.75 4.63 4.91 3df4R1 HIS 89 HB2 -0.01 0.03 -0.10 -0.04 3.26 3.14 3df4R1 HIS 89 HB3 -0.02 0.00 -0.02 -0.04 3.20 3.11 3df4R1 HIS 89 HD2 -0.01 0.09 -0.21 -0.04 6.97 6.79 3df4R1 HIS 89 HE1 0.05 0.02 0.03 -0.04 7.75 7.81 3df4R1 ARG 90 H -0.83 -0.03 0.15 -0.55 8.46 7.20 3df4R1 ARG 90 HA -0.18 0.51 1.02 -0.75 4.34 4.94 3df4R1 ARG 90 HB2 -0.28 -0.06 -0.11 -0.04 1.90 1.41 3df4R1 ARG 90 HB3 -0.49 -0.17 0.06 -0.04 1.80 1.16 3df4R1 ARG 90 HG2 -0.34 -0.12 -0.08 -0.04 1.67 1.09 3df4R1 ARG 90 HG3 -0.28 0.12 -0.18 -0.04 1.67 1.29 3df4R1 ARG 90 HD2 -0.14 0.40 0.12 -0.04 3.22 3.55 3df4R1 ARG 90 HD3 -0.15 -0.17 -0.07 -0.04 3.22 2.78 3df4R1 GLN 91 H -0.56 -0.03 0.14 -0.55 8.47 7.48 3df4R1 GLN 91 HA -0.04 -0.08 0.48 -0.75 4.36 3.97 3df4R1 GLN 91 HB2 0.10 -0.09 -0.30 -0.04 2.15 1.81 3df4R1 GLN 91 HB3 -0.00 0.17 0.41 -0.04 2.02 2.55 3df4R1 GLN 91 HG2 0.10 -0.02 -0.00 -0.04 2.40 2.45 3df4R1 GLN 91 HG3 0.14 0.19 -0.01 -0.04 2.39 2.68 3df4R1 GLN 91 HE21 0.16 -0.01 -0.00 -0.04 6.97 7.08 3df4R1 GLN 91 HE22 0.12 0.01 -0.02 -0.04 7.69 7.77 3df4R1 TRP 92 H 0.35 0.02 0.20 -0.55 7.97 7.99 3df4R1 TRP 92 HA 0.12 0.22 0.70 -0.75 4.62 4.91 3df4R1 TRP 92 HB2 0.02 -0.09 0.12 -0.04 3.23 3.24 3df4R1 TRP 92 HB3 0.00 0.05 0.25 -0.04 3.23 3.50 3df4R1 TRP 92 HD1 0.01 -0.05 0.14 -0.04 7.22 7.27 3df4R1 TRP 92 HE1 -0.01 0.01 0.04 -0.04 10.20 10.20 3df4R1 TRP 92 HE3 0.02 0.09 0.05 -0.04 7.59 7.70 3df4R1 TRP 92 HZ2 0.00 0.00 0.00 -0.04 7.44 7.40 3df4R1 TRP 92 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.09 3df4R1 TRP 92 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 3df4R1 PHE 93 H 0.28 0.41 0.27 -0.55 8.34 8.75 3df4R1 PHE 93 HA 0.06 -0.01 0.48 -0.75 4.62 4.40 3df4R1 PHE 93 HB2 0.05 -0.00 0.02 -0.04 3.15 3.17 3df4R1 PHE 93 HB3 0.06 0.18 -0.41 -0.04 3.06 2.85 3df4R1 PHE 93 HD2 0.03 0.01 -0.47 -0.04 7.28 6.81 3df4R1 PHE 93 HE2 0.03 -0.04 -0.20 -0.04 7.38 7.12 3df4R1 PHE 93 HZ 0.03 0.04 -0.17 -0.04 7.32 7.18 3df4R1 THR 94 H -0.02 0.53 0.25 -0.55 8.28 8.48 3df4R1 THR 94 HA -0.39 0.24 1.04 -0.75 4.39 4.52 3df4R1 THR 94 HB -0.23 0.10 0.12 -0.04 4.32 4.26 3df4R1 THR 94 HG23 -0.92 0.00 0.00 -0.04 1.22 0.27 3df4R1 ASP 95 H -0.02 0.30 0.13 -0.55 8.40 8.26 3df4R1 ASP 95 HA 0.05 0.21 1.15 -0.75 4.63 5.29 3df4R1 ASP 95 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 3df4R1 ASP 95 HB3 0.05 -0.02 0.28 -0.04 2.70 2.97 3df4R1 VAL 96 H 0.05 0.53 0.39 -0.55 8.24 8.67 3df4R1 VAL 96 HA 0.02 0.28 0.34 -0.75 4.13 4.02 3df4R1 VAL 96 HB 0.06 -0.26 -0.02 -0.04 2.12 1.86 3df4R1 VAL 96 HG13 0.06 0.07 -0.20 -0.04 0.97 0.86 3df4R1 VAL 96 HG23 0.11 -0.04 -0.39 -0.04 0.95 0.59 3df4R1 LYS 97 H 0.01 -0.45 0.29 -0.55 8.42 7.72 3df4R1 LYS 97 HA 0.03 0.28 0.99 -0.75 4.32 4.87 3df4R1 LYS 97 HB2 0.01 0.12 0.03 -0.04 1.87 1.99 3df4R1 LYS 97 HB3 -0.00 -0.15 0.06 -0.04 1.79 1.66 3df4R1 LYS 97 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 3df4R1 LYS 97 HG3 0.02 0.09 -0.03 -0.04 1.46 1.49 3df4R1 LYS 97 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 3df4R1 LYS 97 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3df4R1 LYS 97 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3df4R1 LYS 97 HE3 0.02 0.10 0.07 -0.04 2.99 3.13 3df4R1 ILE 98 H 0.01 -0.32 0.19 -0.55 8.25 7.59 3df4R1 ILE 98 HA 0.01 -0.15 0.14 -0.75 4.18 3.43 3df4R1 ILE 98 HB 0.06 0.46 -0.27 -0.04 1.89 2.11 3df4R1 ILE 98 HG12 0.18 0.04 -0.22 -0.04 1.49 1.45 3df4R1 ILE 98 HG13 0.09 -0.10 -0.15 -0.04 1.21 1.01 3df4R1 ILE 98 HG23 0.07 -0.07 -0.46 -0.04 0.93 0.44 3df4R1 ILE 98 HD13 0.12 -0.01 -0.28 -0.04 0.88 0.68 3df4R1 THR 99 H -0.01 0.05 -0.05 -0.55 8.28 7.72 3df4R1 THR 99 HA 0.02 0.17 0.81 -0.75 4.39 4.63 3df4R1 THR 99 HB -0.01 0.00 0.01 -0.04 4.32 4.28 3df4R1 THR 99 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 3df4R1 GLY 100 H -0.01 -0.23 0.16 -0.55 8.43 7.80 3df4R1 GLY 100 HA2 -0.01 0.24 0.53 -0.51 4.01 4.26 3df4R1 GLY 100 HA3 -0.01 -0.19 0.78 -0.51 4.01 4.09 3df4R1 ILE 101 H 0.03 0.06 0.19 -0.55 8.25 7.98 3df4R1 ILE 101 HA 0.06 0.06 0.32 -0.75 4.18 3.87 3df4R1 ILE 101 HB 0.04 0.28 0.14 -0.04 1.89 2.31 3df4R1 ILE 101 HG12 0.05 -0.14 -0.74 -0.04 1.49 0.62 3df4R1 ILE 101 HG13 0.06 -0.13 -0.09 -0.04 1.21 1.00 3df4R1 ILE 101 HG23 0.07 0.05 0.15 -0.04 0.93 1.16 3df4R1 ILE 101 HD13 0.09 0.06 -0.14 -0.04 0.88 0.84 3df4R1 SER 102 H 0.02 0.12 -0.16 -0.55 8.46 7.89 3df4R1 SER 102 HA 0.02 0.13 0.46 -0.75 4.49 4.35 3df4R1 SER 102 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 3df4R1 SER 102 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 3df4R1 ALA 103 H 0.02 0.15 0.10 -0.55 8.40 8.11 3df4R1 ALA 103 HA 0.03 0.14 0.19 -0.75 4.34 3.95 3df4R1 ALA 103 HB3 0.02 0.03 0.09 -0.04 1.41 1.51