============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 108.762 160.684-172.831 -99.200 -91.000 PHE 26 1.000 97.567 170.378-171.726 -99.200 -91.000 TYR 31 0.840 107.945 177.108-162.794 -99.200 -91.000 HIS 44 0.900 93.379 167.042-172.792 -99.200 -91.000 PHE 56 1.000 104.594 164.564-169.862 -99.200 -91.000 TYR 57 0.840 103.496 162.689-164.802 -99.200 -91.000 HIS 80 0.900 87.104 168.133-165.668 -99.200 -91.000 TYR 82 0.840 83.255 166.131-163.669 -99.200 -91.000 HIS 88 0.900 99.211 175.264-166.003 -99.200 -91.000 PHE 91 1.000 105.946 170.435-169.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df4V1 MET 1 HA -0.05 -0.12 0.12 -0.75 4.52 3.72 3df4V1 MET 1 HB2 -0.03 -0.01 0.00 -0.04 2.15 2.07 3df4V1 MET 1 HB3 0.07 0.06 -0.11 -0.04 2.03 2.01 3df4V1 MET 1 HG2 -0.09 0.01 -0.07 -0.04 2.63 2.44 3df4V1 MET 1 HG3 -0.08 0.03 -0.25 -0.04 2.56 2.22 3df4V1 MET 1 HE3 -1.29 0.01 0.02 -0.04 2.10 0.80 3df4V1 PHE 2 H -0.21 0.04 0.02 -0.55 8.34 7.64 3df4V1 PHE 2 HA 0.01 -0.02 0.36 -0.75 4.62 4.21 3df4V1 PHE 2 HB2 -0.04 0.20 -0.24 -0.04 3.15 3.03 3df4V1 PHE 2 HB3 0.03 -0.02 0.10 -0.04 3.06 3.13 3df4V1 PHE 2 HD2 0.03 0.04 -0.19 -0.04 7.28 7.11 3df4V1 PHE 2 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 3df4V1 PHE 2 HZ 0.02 -0.05 -0.09 -0.04 7.32 7.15 3df4V1 THR 3 H 0.03 0.02 0.06 -0.55 8.28 7.84 3df4V1 THR 3 HA 0.03 0.12 0.39 -0.75 4.39 4.18 3df4V1 THR 3 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 3df4V1 THR 3 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.17 3df4V1 ILE 4 H 0.03 0.35 0.29 -0.55 8.25 8.38 3df4V1 ILE 4 HA 0.08 0.09 0.94 -0.75 4.18 4.53 3df4V1 ILE 4 HB 0.01 -0.01 -0.02 -0.04 1.89 1.83 3df4V1 ILE 4 HG12 0.20 -0.00 -0.14 -0.04 1.49 1.50 3df4V1 ILE 4 HG13 0.13 0.33 -0.56 -0.04 1.21 1.07 3df4V1 ILE 4 HG23 0.14 -0.00 -0.06 -0.04 0.93 0.97 3df4V1 ILE 4 HD13 0.10 -0.05 -0.12 -0.04 0.88 0.77 3df4V1 ASN 5 H 0.03 0.11 0.07 -0.55 8.53 8.20 3df4V1 ASN 5 HA 0.02 0.04 0.49 -0.75 4.76 4.55 3df4V1 ASN 5 HB2 0.01 0.04 0.15 -0.04 2.88 3.04 3df4V1 ASN 5 HB3 0.01 0.00 0.12 -0.04 2.79 2.89 3df4V1 ASN 5 HD21 -0.01 -0.08 -0.08 -0.04 7.03 6.82 3df4V1 ASN 5 HD22 -0.00 0.09 -0.13 -0.04 7.74 7.65 3df4V1 ALA 6 H 0.01 0.32 0.30 -0.55 8.40 8.48 3df4V1 ALA 6 HA -0.01 0.09 0.22 -0.75 4.34 3.88 3df4V1 ALA 6 HB3 0.03 0.02 -0.03 -0.04 1.41 1.40 3df4V1 GLU 7 H 0.01 0.06 0.15 -0.55 8.60 8.27 3df4V1 GLU 7 HA 0.01 -0.05 0.47 -0.75 4.29 3.97 3df4V1 GLU 7 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 3df4V1 GLU 7 HB3 0.00 0.11 0.17 -0.04 1.99 2.22 3df4V1 GLU 7 HG2 -0.01 -0.13 -0.32 -0.04 2.34 1.84 3df4V1 GLU 7 HG3 -0.01 0.09 -0.15 -0.04 2.34 2.24 3df4V1 VAL 8 H 0.01 0.06 0.12 -0.55 8.24 7.88 3df4V1 VAL 8 HA 0.02 0.07 0.36 -0.75 4.13 3.82 3df4V1 VAL 8 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 3df4V1 VAL 8 HG13 0.02 0.06 -0.02 -0.04 0.97 0.99 3df4V1 VAL 8 HG23 0.01 -0.03 0.04 -0.04 0.95 0.94 3df4V1 ARG 9 H 0.02 0.43 0.35 -0.55 8.46 8.70 3df4V1 ARG 9 HA 0.01 -0.00 0.52 -0.75 4.34 4.11 3df4V1 ARG 9 HB2 0.02 -0.01 0.30 -0.04 1.90 2.16 3df4V1 ARG 9 HB3 0.01 0.10 -0.01 -0.04 1.80 1.86 3df4V1 ARG 9 HG2 0.02 0.33 -0.13 -0.04 1.67 1.85 3df4V1 ARG 9 HG3 0.02 -0.15 0.06 -0.04 1.67 1.56 3df4V1 ARG 9 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 3df4V1 ARG 9 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 3df4V1 LYS 10 H 0.01 0.10 0.15 -0.55 8.42 8.11 3df4V1 LYS 10 HA 0.01 0.07 0.41 -0.75 4.32 4.06 3df4V1 LYS 10 HB2 0.00 0.05 0.13 -0.04 1.87 2.01 3df4V1 LYS 10 HB3 0.00 -0.13 0.15 -0.04 1.79 1.77 3df4V1 LYS 10 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 3df4V1 LYS 10 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 3df4V1 LYS 10 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 3df4V1 LYS 10 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3df4V1 LYS 10 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3df4V1 LYS 10 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3df4V1 GLU 11 H 0.00 0.00 -0.08 -0.55 8.60 7.98 3df4V1 GLU 11 HA 0.00 0.27 0.83 -0.75 4.29 4.64 3df4V1 GLU 11 HB2 0.00 -0.13 0.26 -0.04 2.09 2.18 3df4V1 GLU 11 HB3 0.00 0.05 0.18 -0.04 1.99 2.18 3df4V1 GLU 11 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 3df4V1 GLU 11 HG3 0.00 0.08 -0.37 -0.04 2.34 2.01 3df4V1 GLN 12 H -0.00 0.30 0.25 -0.55 8.47 8.47 3df4V1 GLN 12 HA -0.01 0.07 0.35 -0.75 4.36 4.03 3df4V1 GLN 12 HB2 -0.01 -0.10 0.20 -0.04 2.15 2.19 3df4V1 GLN 12 HB3 -0.00 0.37 0.05 -0.04 2.02 2.40 3df4V1 GLN 12 HG2 -0.00 0.08 -0.14 -0.04 2.40 2.30 3df4V1 GLN 12 HG3 -0.00 -0.07 -0.21 -0.04 2.39 2.06 3df4V1 GLN 12 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.82 3df4V1 GLN 12 HE22 -0.01 0.00 -0.18 -0.04 7.69 7.46 3df4V1 GLY 13 H -0.02 0.18 0.11 -0.55 8.43 8.15 3df4V1 GLY 13 HA2 -0.02 0.09 0.39 -0.51 4.01 3.96 3df4V1 GLY 13 HA3 -0.01 0.17 0.70 -0.51 4.01 4.36 3df4V1 LYS 14 H -0.01 0.19 0.15 -0.55 8.42 8.19 3df4V1 LYS 14 HA -0.01 0.08 0.33 -0.75 4.32 3.97 3df4V1 LYS 14 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.99 3df4V1 LYS 14 HB3 -0.01 0.02 0.03 -0.04 1.79 1.80 3df4V1 LYS 14 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 3df4V1 LYS 14 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 3df4V1 LYS 14 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 3df4V1 LYS 14 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3df4V1 LYS 14 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3df4V1 LYS 14 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3df4V1 GLY 15 H -0.00 0.02 -0.30 -0.55 8.43 7.60 3df4V1 GLY 15 HA2 0.00 0.11 0.38 -0.51 4.01 3.99 3df4V1 GLY 15 HA3 -0.00 0.03 0.29 -0.51 4.01 3.82 3df4V1 ALA 16 H -0.00 0.16 -0.04 -0.55 8.40 7.98 3df4V1 ALA 16 HA 0.00 0.05 0.34 -0.75 4.34 3.98 3df4V1 ALA 16 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 3df4V1 SER 17 H -0.00 0.40 -0.27 -0.55 8.46 8.03 3df4V1 SER 17 HA 0.01 0.02 0.33 -0.75 4.49 4.10 3df4V1 SER 17 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 3df4V1 SER 17 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.91 3df4V1 ARG 18 H 0.00 0.41 -0.26 -0.55 8.46 8.06 3df4V1 ARG 18 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 3df4V1 ARG 18 HB2 0.00 0.32 0.26 -0.04 1.90 2.45 3df4V1 ARG 18 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 3df4V1 ARG 18 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 3df4V1 ARG 18 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3df4V1 ARG 18 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3df4V1 ARG 18 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 3df4V1 ARG 19 H 0.01 0.45 -0.15 -0.55 8.46 8.22 3df4V1 ARG 19 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 3df4V1 ARG 19 HB2 0.01 0.20 0.20 -0.04 1.90 2.26 3df4V1 ARG 19 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.69 3df4V1 ARG 19 HG2 0.01 -0.03 0.03 -0.04 1.67 1.63 3df4V1 ARG 19 HG3 0.01 0.04 0.02 -0.04 1.67 1.69 3df4V1 ARG 19 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 3df4V1 ARG 19 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.11 3df4V1 LEU 20 H 0.02 0.43 -0.14 -0.55 8.37 8.13 3df4V1 LEU 20 HA 0.02 -0.06 0.36 -0.75 4.35 3.91 3df4V1 LEU 20 HB2 0.05 0.05 0.25 -0.04 1.64 1.95 3df4V1 LEU 20 HB3 0.03 0.46 0.14 -0.04 1.64 2.23 3df4V1 LEU 20 HG 0.02 0.16 0.00 -0.04 1.64 1.77 3df4V1 LEU 20 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.85 3df4V1 LEU 20 HD23 0.01 -0.05 -0.04 -0.04 0.89 0.77 3df4V1 ARG 21 H 0.04 0.35 -0.09 -0.55 8.46 8.21 3df4V1 ARG 21 HA 0.04 0.11 0.11 -0.75 4.34 3.84 3df4V1 ARG 21 HB2 0.01 0.12 0.07 -0.04 1.90 2.06 3df4V1 ARG 21 HB3 -0.04 -0.07 0.08 -0.04 1.80 1.73 3df4V1 ARG 21 HG2 0.11 0.01 0.12 -0.04 1.67 1.88 3df4V1 ARG 21 HG3 0.06 0.12 0.12 -0.04 1.67 1.92 3df4V1 ARG 21 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 3df4V1 ARG 21 HD3 -0.01 0.01 0.13 -0.04 3.22 3.32 3df4V1 ALA 22 H 0.01 0.37 -0.67 -0.55 8.40 7.57 3df4V1 ALA 22 HA -0.01 -0.03 0.41 -0.75 4.34 3.95 3df4V1 ALA 22 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 3df4V1 ALA 23 H 0.01 0.80 -0.43 -0.55 8.40 8.23 3df4V1 ALA 23 HA 0.01 0.12 0.84 -0.75 4.34 4.56 3df4V1 ALA 23 HB3 0.01 -0.01 0.11 -0.04 1.41 1.49 3df4V1 ASN 24 H 0.00 0.49 -0.26 -0.55 8.53 8.22 3df4V1 ASN 24 HA 0.05 0.06 0.43 -0.75 4.76 4.53 3df4V1 ASN 24 HB2 0.08 0.04 0.36 -0.04 2.88 3.32 3df4V1 ASN 24 HB3 0.19 -0.39 0.17 -0.04 2.79 2.72 3df4V1 ASN 24 HD21 0.04 0.04 -0.06 -0.04 7.03 7.00 3df4V1 ASN 24 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.68 3df4V1 LYS 25 H 0.04 0.59 0.32 -0.55 8.42 8.82 3df4V1 LYS 25 HA -0.07 0.07 0.53 -0.75 4.32 4.10 3df4V1 LYS 25 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 3df4V1 LYS 25 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.72 3df4V1 LYS 25 HG2 -0.04 0.05 -0.08 -0.04 1.46 1.35 3df4V1 LYS 25 HG3 0.00 -0.10 0.17 -0.04 1.46 1.49 3df4V1 LYS 25 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.60 3df4V1 LYS 25 HD3 -0.00 0.03 0.06 -0.04 1.68 1.73 3df4V1 LYS 25 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3df4V1 LYS 25 HE3 -0.02 0.05 -0.04 -0.04 2.99 2.94 3df4V1 PHE 26 H -0.22 -0.05 0.16 -0.55 8.34 7.67 3df4V1 PHE 26 HA 0.03 0.09 0.68 -0.75 4.62 4.67 3df4V1 PHE 26 HB2 0.07 0.36 0.09 -0.04 3.15 3.63 3df4V1 PHE 26 HB3 0.05 0.04 0.07 -0.04 3.06 3.18 3df4V1 PHE 26 HD2 0.23 0.24 -0.22 -0.04 7.28 7.48 3df4V1 PHE 26 HE2 0.00 -0.05 -0.21 -0.04 7.38 7.08 3df4V1 PHE 26 HZ 0.03 -0.02 -0.21 -0.04 7.32 7.08 3df4V1 PRO 27 HA 0.06 0.16 0.56 -0.51 4.44 4.71 3df4V1 PRO 27 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 3df4V1 PRO 27 HB3 0.04 -0.01 0.15 -0.04 2.02 2.15 3df4V1 PRO 27 HG2 0.12 0.04 0.11 -0.04 2.03 2.26 3df4V1 PRO 27 HG3 0.03 -0.09 0.09 -0.04 2.03 2.02 3df4V1 PRO 27 HD2 0.22 0.22 0.32 -0.04 3.68 4.40 3df4V1 PRO 27 HD3 0.10 0.16 0.28 -0.04 3.65 4.14 3df4V1 ALA 28 H 0.11 0.50 0.27 -0.55 8.40 8.74 3df4V1 ALA 28 HA 0.52 0.01 0.54 -0.75 4.34 4.65 3df4V1 ALA 28 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 3df4V1 ILE 29 H 0.11 0.38 0.35 -0.55 8.25 8.54 3df4V1 ILE 29 HA 0.12 0.38 1.07 -0.75 4.18 4.99 3df4V1 ILE 29 HB 0.21 -0.04 -0.07 -0.04 1.89 1.95 3df4V1 ILE 29 HG12 0.25 0.01 -0.07 -0.04 1.49 1.64 3df4V1 ILE 29 HG13 0.41 -0.06 -0.01 -0.04 1.21 1.51 3df4V1 ILE 29 HG23 0.11 0.01 -0.20 -0.04 0.93 0.81 3df4V1 ILE 29 HD13 0.34 -0.03 0.05 -0.04 0.88 1.20 3df4V1 ILE 30 H 0.11 0.38 0.24 -0.55 8.25 8.44 3df4V1 ILE 30 HA 0.02 0.27 1.02 -0.75 4.18 4.74 3df4V1 ILE 30 HB 0.07 -0.09 0.22 -0.04 1.89 2.06 3df4V1 ILE 30 HG12 0.28 0.04 -0.18 -0.04 1.49 1.59 3df4V1 ILE 30 HG13 0.17 -0.07 -0.41 -0.04 1.21 0.85 3df4V1 ILE 30 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 3df4V1 ILE 30 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.77 3df4V1 TYR 31 H -0.40 0.44 0.24 -0.55 8.29 8.02 3df4V1 TYR 31 HA 0.04 0.21 0.87 -0.75 4.56 4.93 3df4V1 TYR 31 HB2 0.03 -0.07 0.18 -0.04 3.06 3.15 3df4V1 TYR 31 HB3 0.04 -0.05 -0.01 -0.04 2.98 2.92 3df4V1 TYR 31 HD2 0.04 -0.03 -0.15 -0.04 7.15 6.97 3df4V1 TYR 31 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 3df4V1 GLY 32 H 0.28 0.10 0.09 -0.55 8.43 8.36 3df4V1 GLY 32 HA2 0.17 -0.02 0.42 -0.51 4.01 4.07 3df4V1 GLY 32 HA3 0.13 0.11 0.60 -0.51 4.01 4.35 3df4V1 GLY 33 H 0.07 0.21 0.17 -0.55 8.43 8.33 3df4V1 GLY 33 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 3df4V1 GLY 33 HA3 0.03 0.15 0.72 -0.51 4.01 4.40 3df4V1 LYS 34 H 0.02 0.10 0.13 -0.55 8.42 8.11 3df4V1 LYS 34 HA 0.02 0.14 0.68 -0.75 4.32 4.40 3df4V1 LYS 34 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 3df4V1 LYS 34 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 3df4V1 LYS 34 HG2 0.01 0.00 -0.15 -0.04 1.46 1.29 3df4V1 LYS 34 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 3df4V1 LYS 34 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 3df4V1 LYS 34 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 3df4V1 LYS 34 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3df4V1 LYS 34 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3df4V1 GLU 35 H 0.02 -0.00 0.04 -0.55 8.60 8.11 3df4V1 GLU 35 HA 0.02 0.07 0.44 -0.75 4.29 4.06 3df4V1 GLU 35 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 3df4V1 GLU 35 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3df4V1 GLU 35 HG2 0.03 -0.10 -0.11 -0.04 2.34 2.11 3df4V1 GLU 35 HG3 0.03 0.27 -0.38 -0.04 2.34 2.23 3df4V1 ALA 36 H 0.03 0.05 0.11 -0.55 8.40 8.04 3df4V1 ALA 36 HA 0.04 0.13 0.52 -0.75 4.34 4.28 3df4V1 ALA 36 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 3df4V1 PRO 37 HA 0.12 0.43 0.44 -0.51 4.44 4.92 3df4V1 PRO 37 HB2 0.09 -0.00 0.01 -0.04 2.28 2.33 3df4V1 PRO 37 HB3 0.19 -0.04 -0.11 -0.04 2.02 2.02 3df4V1 PRO 37 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 3df4V1 PRO 37 HG3 0.18 -0.07 0.12 -0.04 2.03 2.22 3df4V1 PRO 37 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 3df4V1 PRO 37 HD3 0.06 0.16 0.23 -0.04 3.65 4.06 3df4V1 LEU 38 H 0.09 0.46 0.32 -0.55 8.37 8.68 3df4V1 LEU 38 HA 0.05 0.16 0.82 -0.75 4.35 4.63 3df4V1 LEU 38 HB2 0.05 0.12 0.05 -0.04 1.64 1.82 3df4V1 LEU 38 HB3 0.06 -0.07 0.17 -0.04 1.64 1.76 3df4V1 LEU 38 HG 0.05 -0.06 -0.36 -0.04 1.64 1.22 3df4V1 LEU 38 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 3df4V1 LEU 38 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.72 3df4V1 ALA 39 H 0.05 0.21 0.13 -0.55 8.40 8.24 3df4V1 ALA 39 HA 0.07 0.23 0.89 -0.75 4.34 4.77 3df4V1 ALA 39 HB3 0.03 0.00 0.22 -0.04 1.41 1.63 3df4V1 ILE 40 H 0.07 0.23 -0.05 -0.55 8.25 7.96 3df4V1 ILE 40 HA 0.03 0.24 0.44 -0.75 4.18 4.14 3df4V1 ILE 40 HB 0.04 -0.23 0.07 -0.04 1.89 1.73 3df4V1 ILE 40 HG12 0.05 0.01 -0.40 -0.04 1.49 1.11 3df4V1 ILE 40 HG13 0.13 0.00 -0.16 -0.04 1.21 1.15 3df4V1 ILE 40 HG23 0.06 0.00 -0.23 -0.04 0.93 0.73 3df4V1 ILE 40 HD13 0.12 0.06 -0.32 -0.04 0.88 0.70 3df4V1 GLU 41 H -0.01 -0.11 0.05 -0.55 8.60 7.98 3df4V1 GLU 41 HA -0.08 0.16 0.49 -0.75 4.29 4.11 3df4V1 GLU 41 HB2 -0.05 0.06 -0.09 -0.04 2.09 1.96 3df4V1 GLU 41 HB3 -0.01 0.05 -0.12 -0.04 1.99 1.87 3df4V1 GLU 41 HG2 -0.00 0.33 -0.33 -0.04 2.34 2.30 3df4V1 GLU 41 HG3 -0.02 -0.13 0.02 -0.04 2.34 2.17 3df4V1 LEU 42 H -0.23 0.13 0.00 -0.55 8.37 7.72 3df4V1 LEU 42 HA -0.09 0.09 0.39 -0.75 4.35 3.99 3df4V1 LEU 42 HB2 -0.33 0.01 -0.11 -0.04 1.64 1.17 3df4V1 LEU 42 HB3 -0.02 0.10 0.11 -0.04 1.64 1.78 3df4V1 LEU 42 HG -0.30 0.08 -0.06 -0.04 1.64 1.33 3df4V1 LEU 42 HD13 0.29 0.00 -0.10 -0.04 0.93 1.08 3df4V1 LEU 42 HD23 0.12 -0.03 -0.07 -0.04 0.89 0.87 3df4V1 ASP 43 H -0.08 0.14 0.11 -0.55 8.40 8.03 3df4V1 ASP 43 HA -0.05 0.17 0.72 -0.75 4.63 4.71 3df4V1 ASP 43 HB2 -0.01 0.10 0.05 -0.04 2.71 2.81 3df4V1 ASP 43 HB3 0.00 -0.06 0.11 -0.04 2.70 2.72 3df4V1 HIS 44 H 0.19 0.19 -0.24 -0.55 8.41 8.00 3df4V1 HIS 44 HA 0.61 0.10 0.31 -0.75 4.63 4.90 3df4V1 HIS 44 HB2 0.35 0.60 0.09 -0.04 3.26 4.25 3df4V1 HIS 44 HB3 0.13 -0.23 0.22 -0.04 3.20 3.28 3df4V1 HIS 44 HD2 -0.05 0.02 -0.07 -0.04 6.97 6.84 3df4V1 HIS 44 HE1 -0.04 0.09 0.11 -0.04 7.75 7.86 3df4V1 ASP 45 H 0.22 0.17 0.06 -0.55 8.40 8.30 3df4V1 ASP 45 HA -0.01 0.09 0.31 -0.75 4.63 4.27 3df4V1 ASP 45 HB2 0.06 -0.05 0.04 -0.04 2.71 2.72 3df4V1 ASP 45 HB3 0.03 0.06 -0.03 -0.04 2.70 2.72 3df4V1 LYS 46 H 0.03 -0.04 -0.83 -0.55 8.42 7.03 3df4V1 LYS 46 HA -0.01 0.14 0.63 -0.75 4.32 4.33 3df4V1 LYS 46 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 3df4V1 LYS 46 HB3 0.01 0.04 -0.04 -0.04 1.79 1.77 3df4V1 LYS 46 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 3df4V1 LYS 46 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 3df4V1 LYS 46 HD2 0.01 -0.13 -0.33 -0.04 1.69 1.21 3df4V1 LYS 46 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.56 3df4V1 LYS 46 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 3df4V1 LYS 46 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3df4V1 VAL 47 H 0.03 0.65 0.20 -0.55 8.24 8.57 3df4V1 VAL 47 HA -0.05 0.02 0.49 -0.75 4.13 3.84 3df4V1 VAL 47 HB 0.28 0.09 0.09 -0.04 2.12 2.54 3df4V1 VAL 47 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.87 3df4V1 VAL 47 HG23 0.08 -0.01 0.06 -0.04 0.95 1.04 3df4V1 MET 48 H -0.13 0.94 -0.11 -0.55 8.47 8.62 3df4V1 MET 48 HA -0.25 -0.03 0.23 -0.75 4.52 3.71 3df4V1 MET 48 HB2 -0.59 -0.08 -0.16 -0.04 2.15 1.28 3df4V1 MET 48 HB3 -0.18 0.12 -0.12 -0.04 2.03 1.81 3df4V1 MET 48 HG2 -0.13 0.02 -0.08 -0.04 2.63 2.40 3df4V1 MET 48 HG3 -0.13 0.03 -0.24 -0.04 2.56 2.18 3df4V1 MET 48 HE3 -0.06 0.02 -0.15 -0.04 2.10 1.87 3df4V1 ASN 49 H -0.11 0.29 -0.60 -0.55 8.53 7.57 3df4V1 ASN 49 HA -0.09 0.09 0.53 -0.75 4.76 4.54 3df4V1 ASN 49 HB2 -0.04 0.13 0.10 -0.04 2.88 3.02 3df4V1 ASN 49 HB3 -0.04 -0.03 0.01 -0.04 2.79 2.69 3df4V1 ASN 49 HD21 -0.02 -0.05 0.09 -0.04 7.03 7.01 3df4V1 ASN 49 HD22 -0.03 0.01 0.18 -0.04 7.74 7.86 3df4V1 MET 50 H -0.16 0.26 -0.04 -0.55 8.47 7.98 3df4V1 MET 50 HA -0.02 0.02 0.35 -0.75 4.52 4.12 3df4V1 MET 50 HB2 -0.53 0.09 0.17 -0.04 2.15 1.84 3df4V1 MET 50 HB3 -0.20 -0.03 -0.00 -0.04 2.03 1.75 3df4V1 MET 50 HG2 0.14 -0.04 0.04 -0.04 2.63 2.73 3df4V1 MET 50 HG3 -0.02 0.12 0.12 -0.04 2.56 2.74 3df4V1 MET 50 HE3 0.40 0.03 -0.10 -0.04 2.10 2.40 3df4V1 GLN 51 H -0.61 0.45 -0.24 -0.55 8.47 7.53 3df4V1 GLN 51 HA -0.74 0.01 0.33 -0.75 4.36 3.20 3df4V1 GLN 51 HB2 -0.05 -0.05 -0.02 -0.04 2.15 1.99 3df4V1 GLN 51 HB3 -0.59 -0.03 -0.03 -0.04 2.02 1.33 3df4V1 GLN 51 HG2 -0.17 -0.13 -0.11 -0.04 2.40 1.94 3df4V1 GLN 51 HG3 -0.26 0.25 -0.13 -0.04 2.39 2.21 3df4V1 GLN 51 HE21 -0.03 -0.09 -0.14 -0.04 6.97 6.67 3df4V1 GLN 51 HE22 -0.10 0.18 -0.02 -0.04 7.69 7.71 3df4V1 ALA 52 H -0.18 0.33 -0.82 -0.55 8.40 7.18 3df4V1 ALA 52 HA -0.04 0.00 0.39 -0.75 4.34 3.94 3df4V1 ALA 52 HB3 -0.05 0.06 0.19 -0.04 1.41 1.57 3df4V1 LYS 53 H -0.12 0.63 -0.74 -0.55 8.42 7.64 3df4V1 LYS 53 HA 0.01 -0.00 0.47 -0.75 4.32 4.04 3df4V1 LYS 53 HB2 0.03 0.20 -0.39 -0.04 1.87 1.67 3df4V1 LYS 53 HB3 0.07 -0.11 0.04 -0.04 1.79 1.74 3df4V1 LYS 53 HG2 0.04 0.10 0.13 -0.04 1.46 1.69 3df4V1 LYS 53 HG3 0.09 -0.01 0.01 -0.04 1.46 1.51 3df4V1 LYS 53 HD2 0.06 0.04 0.00 -0.04 1.69 1.75 3df4V1 LYS 53 HD3 0.06 -0.43 -0.15 -0.04 1.68 1.12 3df4V1 LYS 53 HE2 0.03 0.05 0.16 -0.04 2.99 3.19 3df4V1 LYS 53 HE3 0.03 0.06 0.06 -0.04 2.99 3.10 3df4V1 ALA 54 H 0.04 0.19 0.11 -0.55 8.40 8.19 3df4V1 ALA 54 HA 0.10 0.09 0.33 -0.75 4.34 4.11 3df4V1 ALA 54 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 3df4V1 GLU 55 H 0.05 0.03 -0.61 -0.55 8.60 7.52 3df4V1 GLU 55 HA 0.05 0.07 0.29 -0.75 4.29 3.95 3df4V1 GLU 55 HB2 0.26 0.02 0.00 -0.04 2.09 2.33 3df4V1 GLU 55 HB3 0.42 0.03 -0.14 -0.04 1.99 2.26 3df4V1 GLU 55 HG2 0.19 0.01 -0.04 -0.04 2.34 2.46 3df4V1 GLU 55 HG3 0.12 0.05 -0.03 -0.04 2.34 2.43 3df4V1 PHE 56 H -0.15 0.64 -0.04 -0.55 8.34 8.24 3df4V1 PHE 56 HA -0.80 0.00 0.32 -0.75 4.62 3.38 3df4V1 PHE 56 HB2 -0.52 0.29 -0.03 -0.04 3.15 2.84 3df4V1 PHE 56 HB3 -0.95 0.03 -0.02 -0.04 3.06 2.08 3df4V1 PHE 56 HD2 -0.58 0.03 -0.14 -0.04 7.28 6.54 3df4V1 PHE 56 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.31 3df4V1 PHE 56 HZ 0.40 -0.04 -0.10 -0.04 7.32 7.54 3df4V1 TYR 57 H -0.15 0.36 -0.51 -0.55 8.29 7.44 3df4V1 TYR 57 HA -0.10 0.10 0.89 -0.75 4.56 4.70 3df4V1 TYR 57 HB2 0.02 0.06 0.07 -0.04 3.06 3.16 3df4V1 TYR 57 HB3 0.00 0.02 0.18 -0.04 2.98 3.15 3df4V1 TYR 57 HD2 0.05 0.02 -0.10 -0.04 7.15 7.08 3df4V1 TYR 57 HE2 0.20 -0.02 -0.09 -0.04 6.85 6.90 3df4V1 SER 58 H -0.04 0.53 -0.16 -0.55 8.46 8.23 3df4V1 SER 58 HA 0.02 0.14 0.85 -0.75 4.49 4.75 3df4V1 SER 58 HB2 0.04 -0.09 0.02 -0.04 3.95 3.87 3df4V1 SER 58 HB3 0.03 -0.06 0.16 -0.04 3.93 4.02 3df4V1 GLU 59 H -0.09 0.28 0.05 -0.55 8.60 8.29 3df4V1 GLU 59 HA 0.00 0.06 0.61 -0.75 4.29 4.21 3df4V1 GLU 59 HB2 0.10 0.01 -0.24 -0.04 2.09 1.92 3df4V1 GLU 59 HB3 0.05 0.03 -0.13 -0.04 1.99 1.90 3df4V1 GLU 59 HG2 0.07 -0.02 0.07 -0.04 2.34 2.41 3df4V1 GLU 59 HG3 0.20 -0.07 -0.09 -0.04 2.34 2.34 3df4V1 VAL 60 H -0.01 0.11 0.09 -0.55 8.24 7.88 3df4V1 VAL 60 HA -0.11 0.26 0.72 -0.75 4.13 4.24 3df4V1 VAL 60 HB -0.03 -0.02 0.23 -0.04 2.12 2.26 3df4V1 VAL 60 HG13 -0.07 0.02 -0.03 -0.04 0.97 0.85 3df4V1 VAL 60 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.88 3df4V1 LEU 61 H -0.27 0.28 0.29 -0.55 8.37 8.12 3df4V1 LEU 61 HA -0.02 0.14 0.30 -0.75 4.35 4.02 3df4V1 LEU 61 HB2 -0.55 -0.17 -0.11 -0.04 1.64 0.77 3df4V1 LEU 61 HB3 -0.31 0.01 0.07 -0.04 1.64 1.37 3df4V1 LEU 61 HG -0.51 0.11 0.20 -0.04 1.64 1.40 3df4V1 LEU 61 HD13 -1.20 -0.01 -0.05 -0.04 0.93 -0.36 3df4V1 LEU 61 HD23 -0.81 0.03 0.04 -0.04 0.89 0.12 3df4V1 THR 62 H -0.01 0.59 0.31 -0.55 8.28 8.62 3df4V1 THR 62 HA -0.10 -0.12 1.09 -0.75 4.39 4.50 3df4V1 THR 62 HB -0.03 -0.15 -0.01 -0.04 4.32 4.10 3df4V1 THR 62 HG23 -0.01 0.13 -0.09 -0.04 1.22 1.20 3df4V1 ILE 63 H -0.10 -0.09 0.18 -0.55 8.25 7.69 3df4V1 ILE 63 HA -0.01 0.43 1.02 -0.75 4.18 4.86 3df4V1 ILE 63 HB -0.04 -0.13 -0.02 -0.04 1.89 1.67 3df4V1 ILE 63 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.33 3df4V1 ILE 63 HG13 -0.07 0.11 -0.13 -0.04 1.21 1.07 3df4V1 ILE 63 HG23 0.05 0.06 -0.24 -0.04 0.93 0.76 3df4V1 ILE 63 HD13 -0.53 -0.05 -0.24 -0.04 0.88 0.03 3df4V1 VAL 64 H 0.01 0.71 0.20 -0.55 8.24 8.62 3df4V1 VAL 64 HA 0.00 0.36 1.00 -0.75 4.13 4.74 3df4V1 VAL 64 HB 0.01 -0.16 0.07 -0.04 2.12 2.00 3df4V1 VAL 64 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 3df4V1 VAL 64 HG23 0.01 -0.00 -0.21 -0.04 0.95 0.70 3df4V1 VAL 65 H 0.00 0.62 0.11 -0.55 8.24 8.43 3df4V1 VAL 65 HA 0.01 0.18 0.59 -0.75 4.13 4.16 3df4V1 VAL 65 HB 0.01 -0.01 -0.15 -0.04 2.12 1.93 3df4V1 VAL 65 HG13 0.02 0.01 -0.46 -0.04 0.97 0.50 3df4V1 VAL 65 HG23 0.01 0.01 -0.27 -0.04 0.95 0.67 3df4V1 ASP 66 H 0.01 0.21 0.10 -0.55 8.40 8.16 3df4V1 ASP 66 HA 0.01 0.05 0.37 -0.75 4.63 4.30 3df4V1 ASP 66 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 3df4V1 ASP 66 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 3df4V1 GLY 67 H 0.00 0.01 -1.31 -0.55 8.43 6.59 3df4V1 GLY 67 HA2 0.00 -0.02 0.22 -0.51 4.01 3.70 3df4V1 GLY 67 HA3 0.00 0.20 0.83 -0.51 4.01 4.54 3df4V1 LYS 68 H 0.00 0.52 0.11 -0.55 8.42 8.50 3df4V1 LYS 68 HA -0.00 0.20 0.85 -0.75 4.32 4.62 3df4V1 LYS 68 HB2 -0.00 -0.06 0.24 -0.04 1.87 2.01 3df4V1 LYS 68 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 3df4V1 LYS 68 HG2 0.00 0.21 0.07 -0.04 1.46 1.70 3df4V1 LYS 68 HG3 0.00 0.10 0.02 -0.04 1.46 1.54 3df4V1 LYS 68 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 3df4V1 LYS 68 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 3df4V1 LYS 68 HE2 0.00 -0.02 -0.16 -0.04 2.99 2.78 3df4V1 LYS 68 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 3df4V1 GLU 69 H -0.00 0.27 0.23 -0.55 8.60 8.56 3df4V1 GLU 69 HA -0.01 0.32 0.90 -0.75 4.29 4.75 3df4V1 GLU 69 HB2 -0.02 -0.03 0.02 -0.04 2.09 2.02 3df4V1 GLU 69 HB3 -0.01 -0.01 -0.26 -0.04 1.99 1.66 3df4V1 GLU 69 HG2 -0.02 0.04 -0.33 -0.04 2.34 1.99 3df4V1 GLU 69 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.20 3df4V1 ILE 70 H -0.03 -0.04 0.28 -0.55 8.25 7.91 3df4V1 ILE 70 HA -0.02 0.18 0.81 -0.75 4.18 4.39 3df4V1 ILE 70 HB -0.02 0.03 0.07 -0.04 1.89 1.93 3df4V1 ILE 70 HG12 -0.06 0.11 -0.34 -0.04 1.49 1.16 3df4V1 ILE 70 HG13 -0.02 -0.02 -0.14 -0.04 1.21 0.99 3df4V1 ILE 70 HG23 -0.00 -0.01 -0.29 -0.04 0.93 0.59 3df4V1 ILE 70 HD13 -0.03 -0.07 0.03 -0.04 0.88 0.77 3df4V1 LYS 71 H -0.07 -0.24 0.27 -0.55 8.42 7.82 3df4V1 LYS 71 HA -0.12 0.17 0.79 -0.75 4.32 4.41 3df4V1 LYS 71 HB2 -0.05 0.05 0.25 -0.04 1.87 2.08 3df4V1 LYS 71 HB3 -0.06 0.29 0.11 -0.04 1.79 2.08 3df4V1 LYS 71 HG2 -0.03 0.13 -0.05 -0.04 1.46 1.46 3df4V1 LYS 71 HG3 -0.04 -0.34 -0.30 -0.04 1.46 0.74 3df4V1 LYS 71 HD2 -0.02 -0.08 -0.15 -0.04 1.69 1.41 3df4V1 LYS 71 HD3 -0.03 0.16 -0.21 -0.04 1.68 1.56 3df4V1 LYS 71 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3df4V1 LYS 71 HE3 -0.03 0.02 -0.00 -0.04 2.99 2.93 3df4V1 VAL 72 H -0.23 0.62 0.09 -0.55 8.24 8.16 3df4V1 VAL 72 HA -0.11 0.21 0.66 -0.75 4.13 4.12 3df4V1 VAL 72 HB -0.12 -0.20 -0.22 -0.04 2.12 1.54 3df4V1 VAL 72 HG13 -0.10 -0.07 -0.52 -0.04 0.97 0.25 3df4V1 VAL 72 HG23 -0.61 -0.01 -0.26 -0.04 0.95 0.02 3df4V1 LYS 73 H -0.11 0.04 0.27 -0.55 8.42 8.07 3df4V1 LYS 73 HA -0.14 0.23 0.97 -0.75 4.32 4.62 3df4V1 LYS 73 HB2 -0.06 0.04 0.07 -0.04 1.87 1.89 3df4V1 LYS 73 HB3 -0.04 0.06 -0.11 -0.04 1.79 1.66 3df4V1 LYS 73 HG2 -0.06 0.02 -0.21 -0.04 1.46 1.17 3df4V1 LYS 73 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.30 3df4V1 LYS 73 HD2 -0.04 0.06 -0.05 -0.04 1.69 1.62 3df4V1 LYS 73 HD3 -0.09 0.08 0.01 -0.04 1.68 1.64 3df4V1 LYS 73 HE2 -0.04 -0.03 -0.18 -0.04 2.99 2.70 3df4V1 LYS 73 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3df4V1 ALA 74 H -0.09 0.24 0.17 -0.55 8.40 8.17 3df4V1 ALA 74 HA 0.20 0.03 0.61 -0.75 4.34 4.42 3df4V1 ALA 74 HB3 0.08 0.06 0.21 -0.04 1.41 1.73 3df4V1 GLN 75 H 0.07 0.58 0.36 -0.55 8.47 8.94 3df4V1 GLN 75 HA 0.00 0.13 0.65 -0.75 4.36 4.39 3df4V1 GLN 75 HB2 -0.03 0.16 0.00 -0.04 2.15 2.23 3df4V1 GLN 75 HB3 0.02 -0.10 0.14 -0.04 2.02 2.03 3df4V1 GLN 75 HG2 -0.05 0.03 -0.20 -0.04 2.40 2.14 3df4V1 GLN 75 HG3 0.05 -0.06 -0.12 -0.04 2.39 2.22 3df4V1 GLN 75 HE21 0.06 0.00 -0.04 -0.04 6.97 6.94 3df4V1 GLN 75 HE22 0.14 -0.05 -0.06 -0.04 7.69 7.68 3df4V1 ASP 76 H -0.05 0.07 0.27 -0.55 8.40 8.14 3df4V1 ASP 76 HA -0.09 0.27 0.95 -0.75 4.63 5.01 3df4V1 ASP 76 HB2 -0.01 0.01 -0.07 -0.04 2.71 2.60 3df4V1 ASP 76 HB3 -0.03 -0.07 0.00 -0.04 2.70 2.56 3df4V1 VAL 77 H -0.10 0.27 0.18 -0.55 8.24 8.03 3df4V1 VAL 77 HA -0.12 0.19 1.17 -0.75 4.13 4.62 3df4V1 VAL 77 HB 0.03 0.03 -0.07 -0.04 2.12 2.07 3df4V1 VAL 77 HG13 -0.12 0.01 0.08 -0.04 0.97 0.90 3df4V1 VAL 77 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 3df4V1 GLN 78 H -0.09 1.06 0.35 -0.55 8.47 9.25 3df4V1 GLN 78 HA -0.03 0.20 0.86 -0.75 4.36 4.64 3df4V1 GLN 78 HB2 0.04 -0.15 0.28 -0.04 2.15 2.28 3df4V1 GLN 78 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3df4V1 GLN 78 HG2 0.01 0.05 -0.15 -0.04 2.40 2.28 3df4V1 GLN 78 HG3 0.03 -0.01 -0.16 -0.04 2.39 2.21 3df4V1 GLN 78 HE21 0.05 -0.02 -0.06 -0.04 6.97 6.90 3df4V1 GLN 78 HE22 0.04 0.03 -0.07 -0.04 7.69 7.64 3df4V1 ARG 79 H -0.04 0.28 -0.04 -0.55 8.46 8.11 3df4V1 ARG 79 HA -0.04 -0.16 0.79 -0.75 4.34 4.18 3df4V1 ARG 79 HB2 0.00 0.20 0.10 -0.04 1.90 2.16 3df4V1 ARG 79 HB3 -0.03 -0.10 0.04 -0.04 1.80 1.68 3df4V1 ARG 79 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.65 3df4V1 ARG 79 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 3df4V1 ARG 79 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3df4V1 ARG 79 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 3df4V1 HIS 80 H 0.07 0.35 0.05 -0.55 8.41 8.33 3df4V1 HIS 80 HA -0.05 0.03 0.29 -0.75 4.63 4.15 3df4V1 HIS 80 HB2 -0.10 0.01 -0.00 -0.04 3.26 3.13 3df4V1 HIS 80 HB3 -0.12 0.38 0.16 -0.04 3.20 3.57 3df4V1 HIS 80 HD2 -0.11 0.06 -0.02 -0.04 6.97 6.85 3df4V1 HIS 80 HE1 -0.42 0.03 0.01 -0.04 7.75 7.31 3df4V1 PRO 81 HA 0.03 0.12 0.43 -0.51 4.44 4.51 3df4V1 PRO 81 HB2 0.23 -0.04 0.05 -0.04 2.28 2.48 3df4V1 PRO 81 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 3df4V1 PRO 81 HG2 -0.15 0.01 0.07 -0.04 2.03 1.92 3df4V1 PRO 81 HG3 -0.10 0.07 0.08 -0.04 2.03 2.04 3df4V1 PRO 81 HD2 -1.35 0.03 0.19 -0.04 3.68 2.51 3df4V1 PRO 81 HD3 -0.40 0.15 0.15 -0.04 3.65 3.52 3df4V1 TYR 82 H 0.38 -0.18 -0.20 -0.55 8.29 7.74 3df4V1 TYR 82 HA 0.07 0.21 0.64 -0.75 4.56 4.72 3df4V1 TYR 82 HB2 0.05 -0.00 0.06 -0.04 3.06 3.12 3df4V1 TYR 82 HB3 0.06 0.06 -0.20 -0.04 2.98 2.86 3df4V1 TYR 82 HD2 0.07 -0.03 -0.13 -0.04 7.15 7.01 3df4V1 TYR 82 HE2 0.11 0.00 -0.04 -0.04 6.85 6.88 3df4V1 LYS 83 H -0.04 -0.14 -0.01 -0.55 8.42 7.67 3df4V1 LYS 83 HA -0.25 0.21 0.70 -0.75 4.32 4.23 3df4V1 LYS 83 HB2 -1.67 -0.10 0.08 -0.04 1.87 0.14 3df4V1 LYS 83 HB3 -0.55 0.05 -0.15 -0.04 1.79 1.11 3df4V1 LYS 83 HG2 -0.33 0.06 -0.00 -0.04 1.46 1.14 3df4V1 LYS 83 HG3 -0.64 -0.02 -0.06 -0.04 1.46 0.69 3df4V1 LYS 83 HD2 -0.73 -0.04 -0.02 -0.04 1.69 0.86 3df4V1 LYS 83 HD3 -0.62 0.02 -0.04 -0.04 1.68 1.00 3df4V1 LYS 83 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.77 3df4V1 LYS 83 HE3 -0.18 0.02 -0.02 -0.04 2.99 2.77 3df4V1 PRO 84 HA -0.01 0.07 0.37 -0.51 4.44 4.36 3df4V1 PRO 84 HB2 -0.03 -0.02 0.22 -0.04 2.28 2.42 3df4V1 PRO 84 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 3df4V1 PRO 84 HG2 -0.02 0.01 0.10 -0.04 2.03 2.07 3df4V1 PRO 84 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 3df4V1 PRO 84 HD2 -0.09 0.05 0.17 -0.04 3.68 3.77 3df4V1 PRO 84 HD3 -0.07 0.26 0.31 -0.04 3.65 4.11 3df4V1 LYS 85 H 0.01 0.47 0.45 -0.55 8.42 8.80 3df4V1 LYS 85 HA 0.06 0.04 0.37 -0.75 4.32 4.03 3df4V1 LYS 85 HB2 0.32 -0.06 0.17 -0.04 1.87 2.25 3df4V1 LYS 85 HB3 0.15 0.20 0.01 -0.04 1.79 2.11 3df4V1 LYS 85 HG2 -0.16 -0.08 -0.60 -0.04 1.46 0.58 3df4V1 LYS 85 HG3 -0.00 -0.07 -0.23 -0.04 1.46 1.11 3df4V1 LYS 85 HD2 -0.26 -0.06 -0.08 -0.04 1.69 1.24 3df4V1 LYS 85 HD3 -0.25 0.10 -0.02 -0.04 1.68 1.47 3df4V1 LYS 85 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 3df4V1 LYS 85 HE3 -0.17 -0.04 -0.15 -0.04 2.99 2.59 3df4V1 LEU 86 H 0.55 0.17 0.16 -0.55 8.37 8.70 3df4V1 LEU 86 HA -0.06 0.09 0.93 -0.75 4.35 4.55 3df4V1 LEU 86 HB2 -0.64 0.05 -0.19 -0.04 1.64 0.81 3df4V1 LEU 86 HB3 -0.25 -0.01 -0.09 -0.04 1.64 1.26 3df4V1 LEU 86 HG -0.26 -0.05 -0.05 -0.04 1.64 1.24 3df4V1 LEU 86 HD13 -0.26 0.02 -0.20 -0.04 0.93 0.44 3df4V1 LEU 86 HD23 -0.08 0.01 -0.37 -0.04 0.89 0.41 3df4V1 GLN 87 H -0.16 0.17 0.15 -0.55 8.47 8.08 3df4V1 GLN 87 HA -0.07 0.16 0.92 -0.75 4.36 4.62 3df4V1 GLN 87 HB2 -0.01 0.20 0.14 -0.04 2.15 2.43 3df4V1 GLN 87 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3df4V1 GLN 87 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 3df4V1 GLN 87 HG3 -0.00 -0.14 -0.50 -0.04 2.39 1.71 3df4V1 GLN 87 HE21 -0.08 -0.04 -0.10 -0.04 6.97 6.71 3df4V1 GLN 87 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.57 3df4V1 HIS 88 H -0.06 0.18 0.29 -0.55 8.41 8.27 3df4V1 HIS 88 HA 0.14 0.44 0.67 -0.75 4.63 5.13 3df4V1 HIS 88 HB2 0.04 0.11 -0.15 -0.04 3.26 3.22 3df4V1 HIS 88 HB3 -0.01 -0.08 -0.02 -0.04 3.20 3.05 3df4V1 HIS 88 HD2 0.01 -0.03 -0.16 -0.04 6.97 6.75 3df4V1 HIS 88 HE1 0.04 -0.16 -0.02 -0.04 7.75 7.57 3df4V1 ILE 89 H -0.40 0.36 0.28 -0.55 8.25 7.94 3df4V1 ILE 89 HA -0.34 0.25 0.98 -0.75 4.18 4.30 3df4V1 ILE 89 HB -0.31 0.09 -0.03 -0.04 1.89 1.59 3df4V1 ILE 89 HG12 0.24 0.01 -0.17 -0.04 1.49 1.53 3df4V1 ILE 89 HG13 0.22 -0.02 -0.04 -0.04 1.21 1.33 3df4V1 ILE 89 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.64 3df4V1 ILE 89 HD13 -0.74 -0.01 -0.15 -0.04 0.88 -0.06 3df4V1 ASP 90 H -0.26 0.67 0.40 -0.55 8.40 8.67 3df4V1 ASP 90 HA -0.21 0.16 1.07 -0.75 4.63 4.90 3df4V1 ASP 90 HB2 -0.04 -0.30 0.28 -0.04 2.71 2.60 3df4V1 ASP 90 HB3 0.05 0.08 0.08 -0.04 2.70 2.87 3df4V1 PHE 91 H -0.12 0.48 0.44 -0.55 8.34 8.58 3df4V1 PHE 91 HA -0.15 0.37 1.07 -0.75 4.62 5.16 3df4V1 PHE 91 HB2 -0.08 0.10 0.14 -0.04 3.15 3.26 3df4V1 PHE 91 HB3 -0.11 -0.05 -0.06 -0.04 3.06 2.79 3df4V1 PHE 91 HD2 -0.06 0.08 -0.08 -0.04 7.28 7.18 3df4V1 PHE 91 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.15 3df4V1 PHE 91 HZ 0.33 -0.00 -0.14 -0.04 7.32 7.48 3df4V1 VAL 92 H -0.03 0.25 0.31 -0.55 8.24 8.22 3df4V1 VAL 92 HA -0.28 0.35 1.14 -0.75 4.13 4.59 3df4V1 VAL 92 HB -0.07 -0.08 0.17 -0.04 2.12 2.10 3df4V1 VAL 92 HG13 -0.03 0.05 -0.08 -0.04 0.97 0.88 3df4V1 VAL 92 HG23 -0.14 -0.02 -0.15 -0.04 0.95 0.60 3df4V1 ARG 93 H -0.08 0.48 0.16 -0.55 8.46 8.47 3df4V1 ARG 93 HA -0.05 -0.05 0.33 -0.75 4.34 3.82 3df4V1 ARG 93 HB2 -0.00 0.32 0.06 -0.04 1.90 2.23 3df4V1 ARG 93 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.71 3df4V1 ARG 93 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 3df4V1 ARG 93 HG3 -0.00 -0.10 -0.10 -0.04 1.67 1.43 3df4V1 ARG 93 HD2 0.02 -0.10 -0.09 -0.04 3.22 3.00 3df4V1 ARG 93 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.03 3df4V1 ALA 94 H -0.05 0.75 0.35 -0.55 8.40 8.90 3df4V1 ALA 94 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 3df4V1 ALA 94 HB3 -0.04 0.02 -0.09 -0.04 1.41 1.26