============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 5 0.900 -9.752 50.405 18.099 -99.200 -91.000 HIS 6 0.900 -5.524 47.454 23.336 -99.200 -91.000 HIS 7 0.900 -9.878 40.438 18.565 -99.200 -91.000 HIS 8 0.900 -6.726 45.279 14.937 -99.200 -91.000 HIS 9 0.900 -2.989 37.459 17.928 -99.200 -91.000 HIS 10 0.900 -4.020 36.255 9.913 -99.200 -91.000 TYR 18 0.840 4.109 22.776 -6.031 -99.200 -91.000 PHE 19 1.000 9.015 18.302 -0.548 -99.200 -91.000 HIS 22 0.900 2.847 13.415 -12.510 -99.200 -91.000 HIS 49 0.900 -4.906 7.844 2.225 -99.200 -91.000 HIS 73 0.900 -2.485 14.175 -6.131 -99.200 -91.000 HIS 91 0.900 9.366 -4.972 8.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hfvA19 MET 1 HA 0.01 0.00 0.21 -0.75 4.52 3.98 2hfvA19 MET 1 HB2 0.01 0.00 0.04 -0.04 2.15 2.17 2hfvA19 MET 1 HB3 0.02 -0.05 0.00 -0.04 2.03 1.96 2hfvA19 MET 1 HG2 0.02 0.02 -0.20 -0.04 2.63 2.43 2hfvA19 MET 1 HG3 0.01 -0.00 0.01 -0.04 2.56 2.54 2hfvA19 MET 1 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2hfvA19 GLY 2 H 0.02 0.17 0.01 -0.55 8.43 8.08 2hfvA19 GLY 2 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 2hfvA19 GLY 2 HA3 0.06 0.08 0.40 -0.51 4.01 4.04 2hfvA19 SER 3 H -0.02 0.20 0.11 -0.55 8.46 8.21 2hfvA19 SER 3 HA -0.19 0.20 0.51 -0.75 4.49 4.25 2hfvA19 SER 3 HB2 -0.12 0.02 0.13 -0.04 3.95 3.94 2hfvA19 SER 3 HB3 -0.06 0.02 0.08 -0.04 3.93 3.94 2hfvA19 SER 4 H -0.04 0.03 -0.33 -0.55 8.46 7.57 2hfvA19 SER 4 HA -0.17 0.07 0.37 -0.75 4.49 4.00 2hfvA19 SER 4 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 2hfvA19 SER 4 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.89 2hfvA19 HIS 5 H -0.48 0.63 0.18 -0.55 8.41 8.19 2hfvA19 HIS 5 HA -0.09 -0.04 0.40 -0.75 4.63 4.15 2hfvA19 HIS 5 HB2 0.03 0.04 -0.01 -0.04 3.26 3.29 2hfvA19 HIS 5 HB3 -0.02 0.12 -0.04 -0.04 3.20 3.21 2hfvA19 HIS 5 HD2 -0.01 0.04 -0.29 -0.04 6.97 6.66 2hfvA19 HIS 5 HE1 0.03 -0.05 0.01 -0.04 7.75 7.70 2hfvA19 HIS 6 H 0.04 0.09 -0.03 -0.55 8.41 7.97 2hfvA19 HIS 6 HA 0.21 0.25 0.70 -0.75 4.63 5.04 2hfvA19 HIS 6 HB2 0.10 -0.02 0.22 -0.04 3.26 3.52 2hfvA19 HIS 6 HB3 0.11 -0.01 0.20 -0.04 3.20 3.46 2hfvA19 HIS 6 HD2 0.03 0.07 0.10 -0.04 6.97 7.12 2hfvA19 HIS 6 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2hfvA19 HIS 7 H 0.30 0.14 0.13 -0.55 8.41 8.43 2hfvA19 HIS 7 HA 0.09 0.02 0.29 -0.75 4.63 4.28 2hfvA19 HIS 7 HB2 0.03 -0.07 -0.13 -0.04 3.26 3.06 2hfvA19 HIS 7 HB3 -0.08 0.23 -0.27 -0.04 3.20 3.04 2hfvA19 HIS 7 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 2hfvA19 HIS 7 HE1 -0.10 0.00 0.04 -0.04 7.75 7.65 2hfvA19 HIS 8 H 0.21 0.02 -0.34 -0.55 8.41 7.76 2hfvA19 HIS 8 HA -0.06 0.21 0.97 -0.75 4.63 5.00 2hfvA19 HIS 8 HB2 0.10 -0.05 0.04 -0.04 3.26 3.31 2hfvA19 HIS 8 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.15 2hfvA19 HIS 8 HD2 0.01 -0.04 -0.03 -0.04 6.97 6.87 2hfvA19 HIS 8 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.67 2hfvA19 HIS 9 H -0.18 0.34 0.01 -0.55 8.41 8.05 2hfvA19 HIS 9 HA 0.06 0.02 0.26 -0.75 4.63 4.23 2hfvA19 HIS 9 HB2 0.03 -0.04 0.08 -0.04 3.26 3.28 2hfvA19 HIS 9 HB3 0.02 0.14 0.01 -0.04 3.20 3.33 2hfvA19 HIS 9 HD2 -0.04 -0.06 -0.22 -0.04 6.97 6.61 2hfvA19 HIS 9 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2hfvA19 HIS 10 H 0.14 0.16 -0.08 -0.55 8.41 8.10 2hfvA19 HIS 10 HA -0.00 0.13 0.42 -0.75 4.63 4.42 2hfvA19 HIS 10 HB2 -0.08 0.13 -0.09 -0.04 3.26 3.19 2hfvA19 HIS 10 HB3 -0.01 -0.02 0.09 -0.04 3.20 3.22 2hfvA19 HIS 10 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.87 2hfvA19 HIS 10 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2hfvA19 SER 11 H 0.10 0.19 -0.00 -0.55 8.46 8.20 2hfvA19 SER 11 HA -0.07 0.16 0.85 -0.75 4.49 4.68 2hfvA19 SER 11 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2hfvA19 SER 11 HB3 0.02 0.02 0.05 -0.04 3.93 3.97 2hfvA19 SER 12 H -0.17 0.30 -0.04 -0.55 8.46 8.00 2hfvA19 SER 12 HA -0.04 0.09 0.61 -0.75 4.49 4.39 2hfvA19 SER 12 HB2 -0.15 0.03 0.06 -0.04 3.95 3.85 2hfvA19 SER 12 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 2hfvA19 GLY 13 H -0.04 0.19 -0.03 -0.55 8.43 8.01 2hfvA19 GLY 13 HA2 -0.04 0.24 0.86 -0.51 4.01 4.55 2hfvA19 GLY 13 HA3 -0.04 0.07 0.39 -0.51 4.01 3.92 2hfvA19 ARG 14 H -0.02 0.14 -0.13 -0.55 8.46 7.90 2hfvA19 ARG 14 HA -0.01 0.25 0.77 -0.75 4.34 4.59 2hfvA19 ARG 14 HB2 -0.00 0.00 0.09 -0.04 1.90 1.95 2hfvA19 ARG 14 HB3 -0.00 0.05 0.17 -0.04 1.80 1.97 2hfvA19 ARG 14 HG2 -0.01 0.08 -0.07 -0.04 1.67 1.63 2hfvA19 ARG 14 HG3 -0.01 -0.15 -0.07 -0.04 1.67 1.39 2hfvA19 ARG 14 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2hfvA19 ARG 14 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 2hfvA19 GLU 15 H -0.02 0.13 -0.60 -0.55 8.60 7.57 2hfvA19 GLU 15 HA -0.00 0.07 0.59 -0.75 4.29 4.20 2hfvA19 GLU 15 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.05 2hfvA19 GLU 15 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.95 2hfvA19 GLU 15 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 2hfvA19 GLU 15 HG3 -0.02 0.02 0.07 -0.04 2.34 2.38 2hfvA19 ASN 16 H 0.00 0.20 0.01 -0.55 8.53 8.19 2hfvA19 ASN 16 HA -0.02 0.03 0.38 -0.75 4.76 4.39 2hfvA19 ASN 16 HB2 -0.02 0.18 -0.22 -0.04 2.88 2.78 2hfvA19 ASN 16 HB3 -0.01 0.00 0.04 -0.04 2.79 2.78 2hfvA19 ASN 16 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.98 2hfvA19 ASN 16 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.64 2hfvA19 LEU 17 H 0.01 0.22 -0.03 -0.55 8.37 8.02 2hfvA19 LEU 17 HA -0.06 0.08 0.58 -0.75 4.35 4.19 2hfvA19 LEU 17 HB2 0.04 0.06 -0.25 -0.04 1.64 1.45 2hfvA19 LEU 17 HB3 0.06 -0.00 0.12 -0.04 1.64 1.77 2hfvA19 LEU 17 HG 0.11 0.01 -0.00 -0.04 1.64 1.72 2hfvA19 LEU 17 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 2hfvA19 LEU 17 HD23 0.14 0.01 0.09 -0.04 0.89 1.09 2hfvA19 TYR 18 H -0.23 0.22 -0.03 -0.55 8.29 7.70 2hfvA19 TYR 18 HA -0.04 0.10 0.64 -0.75 4.56 4.51 2hfvA19 TYR 18 HB2 -0.07 0.10 -0.18 -0.04 3.06 2.87 2hfvA19 TYR 18 HB3 -0.12 -0.00 0.08 -0.04 2.98 2.90 2hfvA19 TYR 18 HD2 -0.06 0.03 0.03 -0.04 7.15 7.11 2hfvA19 TYR 18 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.76 2hfvA19 PHE 19 H 0.00 0.15 0.13 -0.55 8.34 8.08 2hfvA19 PHE 19 HA -0.15 0.21 0.98 -0.75 4.62 4.91 2hfvA19 PHE 19 HB2 -0.12 -0.12 0.28 -0.04 3.15 3.16 2hfvA19 PHE 19 HB3 -0.10 0.07 0.05 -0.04 3.06 3.04 2hfvA19 PHE 19 HD2 -0.04 0.09 0.09 -0.04 7.28 7.37 2hfvA19 PHE 19 HE2 -0.01 0.04 0.02 -0.04 7.38 7.38 2hfvA19 PHE 19 HZ -0.01 0.04 0.01 -0.04 7.32 7.33 2hfvA19 GLN 20 H -0.21 0.24 0.13 -0.55 8.47 8.09 2hfvA19 GLN 20 HA -0.38 0.09 0.66 -0.75 4.36 3.97 2hfvA19 GLN 20 HB2 -0.34 0.01 0.02 -0.04 2.15 1.79 2hfvA19 GLN 20 HB3 -0.09 0.02 0.11 -0.04 2.02 2.01 2hfvA19 GLN 20 HG2 -0.12 0.05 -0.11 -0.04 2.40 2.18 2hfvA19 GLN 20 HG3 -0.11 0.00 0.06 -0.04 2.39 2.29 2hfvA19 GLN 20 HE21 0.35 -0.01 -0.00 -0.04 6.97 7.26 2hfvA19 GLN 20 HE22 0.15 0.01 -0.00 -0.04 7.69 7.80 2hfvA19 GLY 21 H -0.21 0.24 0.17 -0.55 8.43 8.08 2hfvA19 GLY 21 HA2 -0.18 0.08 0.33 -0.51 4.01 3.73 2hfvA19 GLY 21 HA3 -0.09 0.05 0.44 -0.51 4.01 3.90 2hfvA19 HIS 22 H 0.01 0.21 0.11 -0.55 8.41 8.20 2hfvA19 HIS 22 HA 0.06 0.17 0.61 -0.75 4.63 4.72 2hfvA19 HIS 22 HB2 0.02 0.03 -0.02 -0.04 3.26 3.26 2hfvA19 HIS 22 HB3 0.03 -0.13 0.18 -0.04 3.20 3.24 2hfvA19 HIS 22 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.81 2hfvA19 HIS 22 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2hfvA19 LEU 23 H 0.17 0.12 0.11 -0.55 8.37 8.23 2hfvA19 LEU 23 HA 0.09 0.18 0.39 -0.75 4.35 4.25 2hfvA19 LEU 23 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 2hfvA19 LEU 23 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 2hfvA19 LEU 23 HG 0.04 -0.05 0.06 -0.04 1.64 1.65 2hfvA19 LEU 23 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 2hfvA19 LEU 23 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 2hfvA19 ARG 24 H 0.05 0.32 0.37 -0.55 8.46 8.65 2hfvA19 ARG 24 HA 0.02 0.17 0.94 -0.75 4.34 4.73 2hfvA19 ARG 24 HB2 0.01 -0.09 0.17 -0.04 1.90 1.94 2hfvA19 ARG 24 HB3 0.00 0.09 -0.01 -0.04 1.80 1.85 2hfvA19 ARG 24 HG2 0.02 0.23 0.02 -0.04 1.67 1.90 2hfvA19 ARG 24 HG3 -0.01 -0.06 0.01 -0.04 1.67 1.58 2hfvA19 ARG 24 HD2 0.03 0.10 -0.11 -0.04 3.22 3.20 2hfvA19 ARG 24 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.11 2hfvA19 GLU 25 H 0.01 0.20 0.11 -0.55 8.60 8.37 2hfvA19 GLU 25 HA 0.01 0.06 0.56 -0.75 4.29 4.17 2hfvA19 GLU 25 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 2hfvA19 GLU 25 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 2hfvA19 GLU 25 HG2 0.01 -0.00 -0.30 -0.04 2.34 2.00 2hfvA19 GLU 25 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.13 2hfvA19 LEU 26 H 0.01 0.64 0.46 -0.55 8.37 8.93 2hfvA19 LEU 26 HA -0.01 0.12 0.43 -0.75 4.35 4.13 2hfvA19 LEU 26 HB2 0.00 0.04 0.17 -0.04 1.64 1.82 2hfvA19 LEU 26 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.63 2hfvA19 LEU 26 HG -0.02 -0.05 -0.10 -0.04 1.64 1.42 2hfvA19 LEU 26 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2hfvA19 LEU 26 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2hfvA19 LEU 27 H 0.00 0.27 0.27 -0.55 8.37 8.37 2hfvA19 LEU 27 HA 0.00 0.22 0.91 -0.75 4.35 4.73 2hfvA19 LEU 27 HB2 0.01 0.05 -0.17 -0.04 1.64 1.49 2hfvA19 LEU 27 HB3 -0.00 -0.01 -0.31 -0.04 1.64 1.28 2hfvA19 LEU 27 HG 0.00 -0.07 -0.07 -0.04 1.64 1.46 2hfvA19 LEU 27 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 2hfvA19 LEU 27 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2hfvA19 ARG 28 H 0.01 0.57 0.24 -0.55 8.46 8.73 2hfvA19 ARG 28 HA 0.01 0.12 0.89 -0.75 4.34 4.61 2hfvA19 ARG 28 HB2 0.01 0.02 -0.19 -0.04 1.90 1.70 2hfvA19 ARG 28 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 2hfvA19 ARG 28 HG2 0.01 0.00 -0.13 -0.04 1.67 1.51 2hfvA19 ARG 28 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 2hfvA19 ARG 28 HD2 0.01 -0.02 -0.68 -0.04 3.22 2.49 2hfvA19 ARG 28 HD3 0.01 -0.01 -0.18 -0.04 3.22 3.00 2hfvA19 THR 29 H 0.01 0.51 0.21 -0.55 8.28 8.46 2hfvA19 THR 29 HA 0.01 0.13 0.43 -0.75 4.39 4.21 2hfvA19 THR 29 HB 0.02 0.20 -0.11 -0.04 4.32 4.39 2hfvA19 THR 29 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2hfvA19 ASN 30 H 0.00 0.14 0.18 -0.55 8.53 8.30 2hfvA19 ASN 30 HA 0.00 0.27 0.90 -0.75 4.76 5.19 2hfvA19 ASN 30 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 2hfvA19 ASN 30 HB3 0.00 0.01 0.12 -0.04 2.79 2.89 2hfvA19 ASN 30 HD21 0.00 0.05 -0.09 -0.04 7.03 6.96 2hfvA19 ASN 30 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 2hfvA19 ASP 31 H -0.00 0.03 0.03 -0.55 8.40 7.90 2hfvA19 ASP 31 HA -0.01 0.17 0.70 -0.75 4.63 4.74 2hfvA19 ASP 31 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 2hfvA19 ASP 31 HB3 -0.01 -0.04 0.20 -0.04 2.70 2.80 2hfvA19 ALA 32 H -0.00 0.31 0.24 -0.55 8.40 8.40 2hfvA19 ALA 32 HA 0.00 0.11 0.30 -0.75 4.34 4.00 2hfvA19 ALA 32 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 2hfvA19 VAL 33 H -0.01 0.08 -0.15 -0.55 8.24 7.61 2hfvA19 VAL 33 HA -0.00 0.15 0.37 -0.75 4.13 3.88 2hfvA19 VAL 33 HB -0.01 -0.07 0.08 -0.04 2.12 2.08 2hfvA19 VAL 33 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2hfvA19 VAL 33 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2hfvA19 LEU 34 H -0.01 0.06 -0.19 -0.55 8.37 7.69 2hfvA19 LEU 34 HA -0.01 0.11 0.38 -0.75 4.35 4.08 2hfvA19 LEU 34 HB2 -0.02 0.01 0.10 -0.04 1.64 1.69 2hfvA19 LEU 34 HB3 -0.01 0.06 0.08 -0.04 1.64 1.73 2hfvA19 LEU 34 HG -0.01 -0.01 -0.13 -0.04 1.64 1.46 2hfvA19 LEU 34 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2hfvA19 LEU 34 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 2hfvA19 LEU 35 H -0.00 0.49 -0.20 -0.55 8.37 8.11 2hfvA19 LEU 35 HA -0.01 0.00 0.34 -0.75 4.35 3.93 2hfvA19 LEU 35 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 2hfvA19 LEU 35 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.54 2hfvA19 LEU 35 HG 0.00 -0.00 -0.08 -0.04 1.64 1.51 2hfvA19 LEU 35 HD13 0.01 0.03 -0.18 -0.04 0.93 0.74 2hfvA19 LEU 35 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 2hfvA19 SER 36 H -0.00 0.50 -0.31 -0.55 8.46 8.11 2hfvA19 SER 36 HA 0.01 0.03 0.44 -0.75 4.49 4.21 2hfvA19 SER 36 HB2 -0.00 0.13 0.15 -0.04 3.95 4.19 2hfvA19 SER 36 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2hfvA19 ALA 37 H -0.01 0.41 -0.18 -0.55 8.40 8.07 2hfvA19 ALA 37 HA -0.01 0.06 0.46 -0.75 4.34 4.10 2hfvA19 ALA 37 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2hfvA19 VAL 38 H -0.02 0.64 -0.06 -0.55 8.24 8.24 2hfvA19 VAL 38 HA -0.04 0.01 0.39 -0.75 4.13 3.74 2hfvA19 VAL 38 HB -0.03 0.12 0.11 -0.04 2.12 2.27 2hfvA19 VAL 38 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 2hfvA19 VAL 38 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.94 2hfvA19 GLY 39 H -0.03 0.60 -0.22 -0.55 8.43 8.22 2hfvA19 GLY 39 HA2 -0.19 0.01 0.39 -0.51 4.01 3.70 2hfvA19 GLY 39 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 2hfvA19 ALA 40 H -0.02 0.52 -0.23 -0.55 8.40 8.13 2hfvA19 ALA 40 HA 0.01 0.02 0.42 -0.75 4.34 4.03 2hfvA19 ALA 40 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2hfvA19 LEU 41 H -0.04 0.49 -0.23 -0.55 8.37 8.05 2hfvA19 LEU 41 HA -0.02 0.06 0.45 -0.75 4.35 4.09 2hfvA19 LEU 41 HB2 -0.05 0.09 0.19 -0.04 1.64 1.82 2hfvA19 LEU 41 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 2hfvA19 LEU 41 HG -0.02 0.39 0.04 -0.04 1.64 2.01 2hfvA19 LEU 41 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.75 2hfvA19 LEU 41 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 2hfvA19 LEU 42 H -0.12 0.70 -0.01 -0.55 8.37 8.40 2hfvA19 LEU 42 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 2hfvA19 LEU 42 HB2 -0.58 0.09 0.10 -0.04 1.64 1.22 2hfvA19 LEU 42 HB3 -0.26 0.07 0.01 -0.04 1.64 1.42 2hfvA19 LEU 42 HG -0.17 0.19 0.06 -0.04 1.64 1.67 2hfvA19 LEU 42 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.47 2hfvA19 LEU 42 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 2hfvA19 ASP 43 H -0.05 0.58 -0.23 -0.55 8.40 8.16 2hfvA19 ASP 43 HA 0.11 0.03 0.48 -0.75 4.63 4.50 2hfvA19 ASP 43 HB2 0.11 0.03 0.11 -0.04 2.71 2.92 2hfvA19 ASP 43 HB3 0.03 0.07 0.16 -0.04 2.70 2.92 2hfvA19 GLY 44 H 0.00 0.48 -0.29 -0.55 8.43 8.07 2hfvA19 GLY 44 HA2 0.02 0.02 0.41 -0.51 4.01 3.95 2hfvA19 GLY 44 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 2hfvA19 ALA 45 H 0.01 0.27 -0.48 -0.55 8.40 7.66 2hfvA19 ALA 45 HA 0.01 0.17 0.82 -0.75 4.34 4.59 2hfvA19 ALA 45 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 2hfvA19 ASP 46 H 0.03 0.26 -0.50 -0.55 8.40 7.65 2hfvA19 ASP 46 HA 0.06 0.06 0.30 -0.75 4.63 4.29 2hfvA19 ASP 46 HB2 0.03 0.03 -0.18 -0.04 2.71 2.54 2hfvA19 ASP 46 HB3 0.03 0.09 0.05 -0.04 2.70 2.83 2hfvA19 ILE 47 H 0.06 0.54 -0.20 -0.55 8.25 8.09 2hfvA19 ILE 47 HA 0.06 0.04 0.52 -0.75 4.18 4.04 2hfvA19 ILE 47 HB 0.03 -0.04 0.09 -0.04 1.89 1.93 2hfvA19 ILE 47 HG12 0.02 0.00 -0.06 -0.04 1.49 1.41 2hfvA19 ILE 47 HG13 0.02 0.07 -0.16 -0.04 1.21 1.09 2hfvA19 ILE 47 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.73 2hfvA19 ILE 47 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.69 2hfvA19 GLY 48 H 0.08 0.17 0.21 -0.55 8.43 8.35 2hfvA19 GLY 48 HA2 0.07 0.05 0.42 -0.51 4.01 4.03 2hfvA19 GLY 48 HA3 0.10 0.02 0.38 -0.51 4.01 4.00 2hfvA19 HIS 49 H -0.13 0.23 0.26 -0.55 8.41 8.22 2hfvA19 HIS 49 HA 0.04 0.15 1.10 -0.75 4.63 5.16 2hfvA19 HIS 49 HB2 0.01 -0.01 -0.09 -0.04 3.26 3.13 2hfvA19 HIS 49 HB3 0.02 -0.00 -0.22 -0.04 3.20 2.95 2hfvA19 HIS 49 HD2 0.01 -0.04 -0.21 -0.04 6.97 6.68 2hfvA19 HIS 49 HE1 0.01 0.00 -0.07 -0.04 7.75 7.65 2hfvA19 LEU 50 H 0.06 0.89 0.39 -0.55 8.37 9.17 2hfvA19 LEU 50 HA -0.07 0.15 0.99 -0.75 4.35 4.67 2hfvA19 LEU 50 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 2hfvA19 LEU 50 HB3 -0.04 0.06 0.06 -0.04 1.64 1.69 2hfvA19 LEU 50 HG -0.07 -0.06 -0.23 -0.04 1.64 1.24 2hfvA19 LEU 50 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.69 2hfvA19 LEU 50 HD23 -0.09 0.04 -0.04 -0.04 0.89 0.76 2hfvA19 VAL 51 H -0.01 0.16 0.17 -0.55 8.24 8.01 2hfvA19 VAL 51 HA 0.03 0.37 0.97 -0.75 4.13 4.74 2hfvA19 VAL 51 HB 0.03 -0.19 0.17 -0.04 2.12 2.09 2hfvA19 VAL 51 HG13 0.11 0.01 -0.27 -0.04 0.97 0.79 2hfvA19 VAL 51 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 2hfvA19 LEU 52 H 0.01 0.09 0.17 -0.55 8.37 8.10 2hfvA19 LEU 52 HA 0.00 0.02 0.30 -0.75 4.35 3.92 2hfvA19 LEU 52 HB2 -0.01 0.33 0.07 -0.04 1.64 1.99 2hfvA19 LEU 52 HB3 -0.00 -0.22 0.07 -0.04 1.64 1.45 2hfvA19 LEU 52 HG 0.00 -0.08 -0.30 -0.04 1.64 1.22 2hfvA19 LEU 52 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2hfvA19 LEU 52 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2hfvA19 ASP 53 H -0.00 0.08 -0.02 -0.55 8.40 7.92 2hfvA19 ASP 53 HA -0.00 0.09 0.41 -0.75 4.63 4.37 2hfvA19 ASP 53 HB2 -0.00 0.25 0.02 -0.04 2.71 2.94 2hfvA19 ASP 53 HB3 -0.00 -0.11 0.00 -0.04 2.70 2.55 2hfvA19 GLN 54 H -0.00 0.23 0.14 -0.55 8.47 8.30 2hfvA19 GLN 54 HA -0.00 0.16 0.69 -0.75 4.36 4.45 2hfvA19 GLN 54 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 2hfvA19 GLN 54 HB3 -0.00 0.06 0.02 -0.04 2.02 2.05 2hfvA19 GLN 54 HG2 -0.00 0.05 0.07 -0.04 2.40 2.48 2hfvA19 GLN 54 HG3 -0.00 -0.02 -0.38 -0.04 2.39 1.94 2hfvA19 GLN 54 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 2hfvA19 GLN 54 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2hfvA19 ASN 55 H -0.00 0.22 0.14 -0.55 8.53 8.34 2hfvA19 ASN 55 HA -0.00 0.20 0.97 -0.75 4.76 5.18 2hfvA19 ASN 55 HB2 -0.00 -0.02 -0.10 -0.04 2.88 2.72 2hfvA19 ASN 55 HB3 -0.00 0.02 0.00 -0.04 2.79 2.77 2hfvA19 ASN 55 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.92 2hfvA19 ASN 55 HD22 -0.00 0.00 -0.08 -0.04 7.74 7.62 2hfvA19 MET 56 H -0.00 0.27 0.15 -0.55 8.47 8.35 2hfvA19 MET 56 HA -0.00 0.04 0.41 -0.75 4.52 4.22 2hfvA19 MET 56 HB2 -0.00 0.16 -0.15 -0.04 2.15 2.12 2hfvA19 MET 56 HB3 -0.00 -0.00 -0.18 -0.04 2.03 1.80 2hfvA19 MET 56 HG2 -0.00 0.14 -0.04 -0.04 2.63 2.69 2hfvA19 MET 56 HG3 -0.00 -0.03 0.09 -0.04 2.56 2.58 2hfvA19 MET 56 HE3 -0.00 0.03 -0.13 -0.04 2.10 1.96 2hfvA19 SER 57 H -0.00 0.15 0.10 -0.55 8.46 8.16 2hfvA19 SER 57 HA 0.00 0.03 0.61 -0.75 4.49 4.38 2hfvA19 SER 57 HB2 -0.00 0.04 0.13 -0.04 3.95 4.08 2hfvA19 SER 57 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2hfvA19 ILE 58 H 0.00 0.14 0.20 -0.55 8.25 8.04 2hfvA19 ILE 58 HA 0.00 0.18 0.40 -0.75 4.18 4.01 2hfvA19 ILE 58 HB 0.00 0.01 -0.03 -0.04 1.89 1.82 2hfvA19 ILE 58 HG12 0.00 0.01 0.11 -0.04 1.49 1.57 2hfvA19 ILE 58 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 2hfvA19 ILE 58 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 2hfvA19 ILE 58 HD13 0.00 0.01 -0.10 -0.04 0.88 0.75 2hfvA19 LEU 59 H 0.00 -0.01 -0.19 -0.55 8.37 7.63 2hfvA19 LEU 59 HA 0.00 0.03 0.32 -0.75 4.35 3.95 2hfvA19 LEU 59 HB2 -0.00 0.21 0.12 -0.04 1.64 1.94 2hfvA19 LEU 59 HB3 -0.00 0.02 0.05 -0.04 1.64 1.67 2hfvA19 LEU 59 HG -0.00 0.03 -0.30 -0.04 1.64 1.33 2hfvA19 LEU 59 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.85 2hfvA19 LEU 59 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2hfvA19 GLU 60 H 0.00 0.39 0.26 -0.55 8.60 8.70 2hfvA19 GLU 60 HA 0.00 0.06 0.45 -0.75 4.29 4.05 2hfvA19 GLU 60 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 2hfvA19 GLU 60 HB3 0.00 0.15 -0.17 -0.04 1.99 1.92 2hfvA19 GLU 60 HG2 -0.00 -0.07 -0.10 -0.04 2.34 2.13 2hfvA19 GLU 60 HG3 -0.00 0.08 -0.14 -0.04 2.34 2.23 2hfvA19 GLY 61 H -0.00 0.10 0.19 -0.55 8.43 8.17 2hfvA19 GLY 61 HA2 -0.00 0.01 0.44 -0.51 4.01 3.95 2hfvA19 GLY 61 HA3 -0.00 0.08 0.45 -0.51 4.01 4.03 2hfvA19 SER 62 H -0.00 0.28 0.21 -0.55 8.46 8.40 2hfvA19 SER 62 HA -0.00 0.11 0.54 -0.75 4.49 4.38 2hfvA19 SER 62 HB2 -0.00 0.09 -0.15 -0.04 3.95 3.85 2hfvA19 SER 62 HB3 -0.00 0.03 -0.10 -0.04 3.93 3.83 2hfvA19 LEU 63 H -0.00 0.17 0.13 -0.55 8.37 8.12 2hfvA19 LEU 63 HA -0.00 0.05 0.65 -0.75 4.35 4.30 2hfvA19 LEU 63 HB2 -0.00 0.01 0.20 -0.04 1.64 1.81 2hfvA19 LEU 63 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 2hfvA19 LEU 63 HG -0.00 0.01 -0.00 -0.04 1.64 1.61 2hfvA19 LEU 63 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2hfvA19 LEU 63 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2hfvA19 GLY 64 H -0.00 0.13 0.08 -0.55 8.43 8.10 2hfvA19 GLY 64 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2hfvA19 GLY 64 HA3 -0.00 0.18 0.65 -0.51 4.01 4.34 2hfvA19 VAL 65 H 0.00 0.14 0.13 -0.55 8.24 7.96 2hfvA19 VAL 65 HA 0.00 0.15 0.85 -0.75 4.13 4.37 2hfvA19 VAL 65 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 2hfvA19 VAL 65 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2hfvA19 VAL 65 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 2hfvA19 ILE 66 H 0.00 0.16 0.14 -0.55 8.25 8.00 2hfvA19 ILE 66 HA 0.00 0.18 0.65 -0.75 4.18 4.25 2hfvA19 ILE 66 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 2hfvA19 ILE 66 HG12 0.00 0.10 -0.03 -0.04 1.49 1.52 2hfvA19 ILE 66 HG13 0.00 0.02 -0.12 -0.04 1.21 1.06 2hfvA19 ILE 66 HG23 0.00 0.04 -0.16 -0.04 0.93 0.77 2hfvA19 ILE 66 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2hfvA19 PRO 67 HA 0.00 0.03 0.39 -0.51 4.44 4.35 2hfvA19 PRO 67 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 2hfvA19 PRO 67 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 2hfvA19 PRO 67 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2hfvA19 PRO 67 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2hfvA19 PRO 67 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2hfvA19 PRO 67 HD3 0.00 0.36 0.36 -0.04 3.65 4.33 2hfvA19 ARG 68 H 0.01 0.28 0.32 -0.55 8.46 8.51 2hfvA19 ARG 68 HA 0.01 0.14 0.85 -0.75 4.34 4.58 2hfvA19 ARG 68 HB2 0.01 0.05 0.02 -0.04 1.90 1.94 2hfvA19 ARG 68 HB3 0.01 -0.01 0.20 -0.04 1.80 1.96 2hfvA19 ARG 68 HG2 0.02 0.02 -0.22 -0.04 1.67 1.45 2hfvA19 ARG 68 HG3 0.02 -0.17 0.07 -0.04 1.67 1.55 2hfvA19 ARG 68 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.12 2hfvA19 ARG 68 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 2hfvA19 ARG 69 H 0.01 0.28 0.21 -0.55 8.46 8.41 2hfvA19 ARG 69 HA 0.01 0.16 1.12 -0.75 4.34 4.88 2hfvA19 ARG 69 HB2 0.01 0.21 0.14 -0.04 1.90 2.22 2hfvA19 ARG 69 HB3 0.01 -0.08 -0.01 -0.04 1.80 1.67 2hfvA19 ARG 69 HG2 0.01 -0.00 -0.23 -0.04 1.67 1.41 2hfvA19 ARG 69 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.50 2hfvA19 ARG 69 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 2hfvA19 ARG 69 HD3 0.01 0.08 0.07 -0.04 3.22 3.34 2hfvA19 VAL 70 H 0.01 0.57 0.32 -0.55 8.24 8.59 2hfvA19 VAL 70 HA 0.05 0.29 0.96 -0.75 4.13 4.68 2hfvA19 VAL 70 HB 0.01 -0.12 0.15 -0.04 2.12 2.12 2hfvA19 VAL 70 HG13 0.05 0.01 -0.19 -0.04 0.97 0.79 2hfvA19 VAL 70 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 2hfvA19 LEU 71 H 0.05 0.88 0.39 -0.55 8.37 9.15 2hfvA19 LEU 71 HA 0.03 0.25 1.15 -0.75 4.35 5.03 2hfvA19 LEU 71 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 2hfvA19 LEU 71 HB3 0.03 -0.05 -0.14 -0.04 1.64 1.44 2hfvA19 LEU 71 HG 0.02 -0.04 -0.46 -0.04 1.64 1.12 2hfvA19 LEU 71 HD13 0.01 -0.03 -0.34 -0.04 0.93 0.53 2hfvA19 LEU 71 HD23 0.01 0.00 -0.22 -0.04 0.89 0.64 2hfvA19 VAL 72 H 0.04 0.45 0.33 -0.55 8.24 8.51 2hfvA19 VAL 72 HA 0.10 0.24 0.93 -0.75 4.13 4.65 2hfvA19 VAL 72 HB 0.04 0.06 -0.08 -0.04 2.12 2.09 2hfvA19 VAL 72 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2hfvA19 VAL 72 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2hfvA19 HIS 73 H 0.16 0.75 0.23 -0.55 8.41 9.00 2hfvA19 HIS 73 HA 0.03 0.04 0.48 -0.75 4.63 4.43 2hfvA19 HIS 73 HB2 0.02 -0.02 -0.03 -0.04 3.26 3.19 2hfvA19 HIS 73 HB3 0.02 0.03 0.19 -0.04 3.20 3.41 2hfvA19 HIS 73 HD2 0.02 0.00 0.01 -0.04 6.97 6.95 2hfvA19 HIS 73 HE1 0.06 0.00 -0.04 -0.04 7.75 7.73 2hfvA19 GLU 74 H 0.07 0.40 -0.36 -0.55 8.60 8.17 2hfvA19 GLU 74 HA -0.02 0.02 0.18 -0.75 4.29 3.72 2hfvA19 GLU 74 HB2 -0.16 0.16 -0.08 -0.04 2.09 1.97 2hfvA19 GLU 74 HB3 -0.11 0.13 0.20 -0.04 1.99 2.18 2hfvA19 GLU 74 HG2 -0.09 -0.12 -0.34 -0.04 2.34 1.75 2hfvA19 GLU 74 HG3 0.02 0.15 -0.24 -0.04 2.34 2.23 2hfvA19 ASP 75 H -0.04 0.48 0.20 -0.55 8.40 8.49 2hfvA19 ASP 75 HA 0.10 -0.17 0.50 -0.75 4.63 4.31 2hfvA19 ASP 75 HB2 -0.04 0.06 -0.04 -0.04 2.71 2.65 2hfvA19 ASP 75 HB3 -0.01 0.13 0.14 -0.04 2.70 2.92 2hfvA19 ASP 76 H -0.00 0.76 0.38 -0.55 8.40 8.99 2hfvA19 ASP 76 HA -0.01 0.10 0.48 -0.75 4.63 4.45 2hfvA19 ASP 76 HB2 0.02 0.12 0.16 -0.04 2.71 2.97 2hfvA19 ASP 76 HB3 0.00 -0.05 0.17 -0.04 2.70 2.78 2hfvA19 LEU 77 H -0.15 0.31 -1.03 -0.55 8.37 6.95 2hfvA19 LEU 77 HA -0.09 0.09 0.25 -0.75 4.35 3.85 2hfvA19 LEU 77 HB2 -0.25 0.00 -0.06 -0.04 1.64 1.29 2hfvA19 LEU 77 HB3 -0.31 0.06 -0.07 -0.04 1.64 1.28 2hfvA19 LEU 77 HG -0.10 0.06 -0.05 -0.04 1.64 1.51 2hfvA19 LEU 77 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 2hfvA19 LEU 77 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 2hfvA19 ALA 78 H -0.37 0.18 -0.09 -0.55 8.40 7.58 2hfvA19 ALA 78 HA -0.14 0.13 0.43 -0.75 4.34 4.01 2hfvA19 ALA 78 HB3 -0.21 0.04 0.04 -0.04 1.41 1.24 2hfvA19 GLY 79 H -0.10 -0.01 -0.56 -0.55 8.43 7.21 2hfvA19 GLY 79 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 2hfvA19 GLY 79 HA3 -0.03 0.10 0.27 -0.51 4.01 3.84 2hfvA19 ALA 80 H -0.04 0.61 -0.08 -0.55 8.40 8.34 2hfvA19 ALA 80 HA -0.03 0.04 0.35 -0.75 4.34 3.94 2hfvA19 ALA 80 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2hfvA19 ARG 81 H -0.05 0.35 -0.27 -0.55 8.46 7.94 2hfvA19 ARG 81 HA -0.03 0.00 0.34 -0.75 4.34 3.90 2hfvA19 ARG 81 HB2 -0.06 0.06 0.12 -0.04 1.90 1.98 2hfvA19 ARG 81 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.71 2hfvA19 ARG 81 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.56 2hfvA19 ARG 81 HG3 -0.06 0.13 0.09 -0.04 1.67 1.79 2hfvA19 ARG 81 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.10 2hfvA19 ARG 81 HD3 -0.09 -0.05 -0.10 -0.04 3.22 2.94 2hfvA19 ARG 82 H -0.04 0.51 -0.29 -0.55 8.46 8.09 2hfvA19 ARG 82 HA -0.02 0.04 0.44 -0.75 4.34 4.04 2hfvA19 ARG 82 HB2 -0.03 0.04 0.11 -0.04 1.90 1.99 2hfvA19 ARG 82 HB3 -0.02 0.10 0.19 -0.04 1.80 2.03 2hfvA19 ARG 82 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2hfvA19 ARG 82 HG3 -0.01 -0.05 -0.15 -0.04 1.67 1.42 2hfvA19 ARG 82 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2hfvA19 ARG 82 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 2hfvA19 LEU 83 H -0.02 0.72 -0.02 -0.55 8.37 8.50 2hfvA19 LEU 83 HA -0.01 0.03 0.26 -0.75 4.35 3.88 2hfvA19 LEU 83 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 2hfvA19 LEU 83 HB3 -0.02 0.01 0.13 -0.04 1.64 1.71 2hfvA19 LEU 83 HG -0.02 -0.07 -0.24 -0.04 1.64 1.28 2hfvA19 LEU 83 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2hfvA19 LEU 83 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.64 2hfvA19 LEU 84 H -0.02 0.59 -0.15 -0.55 8.37 8.24 2hfvA19 LEU 84 HA -0.01 0.02 0.41 -0.75 4.35 4.02 2hfvA19 LEU 84 HB2 -0.02 0.22 0.07 -0.04 1.64 1.87 2hfvA19 LEU 84 HB3 -0.01 -0.19 0.01 -0.04 1.64 1.41 2hfvA19 LEU 84 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 2hfvA19 LEU 84 HD13 -0.04 0.05 -0.02 -0.04 0.93 0.88 2hfvA19 LEU 84 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 2hfvA19 THR 85 H -0.01 0.34 -0.46 -0.55 8.28 7.60 2hfvA19 THR 85 HA -0.00 0.02 0.47 -0.75 4.39 4.13 2hfvA19 THR 85 HB -0.01 0.15 0.19 -0.04 4.32 4.61 2hfvA19 THR 85 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2hfvA19 ASP 86 H -0.01 0.60 -0.03 -0.55 8.40 8.42 2hfvA19 ASP 86 HA -0.00 0.04 0.40 -0.75 4.63 4.31 2hfvA19 ASP 86 HB2 -0.01 0.08 0.13 -0.04 2.71 2.88 2hfvA19 ASP 86 HB3 -0.00 -0.03 -0.04 -0.04 2.70 2.58 2hfvA19 ALA 87 H -0.01 0.48 -0.21 -0.55 8.40 8.11 2hfvA19 ALA 87 HA -0.00 0.03 0.37 -0.75 4.34 3.98 2hfvA19 ALA 87 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2hfvA19 GLY 88 H 0.00 0.32 -0.41 -0.55 8.43 7.79 2hfvA19 GLY 88 HA2 0.01 0.11 0.21 -0.51 4.01 3.83 2hfvA19 GLY 88 HA3 0.00 0.13 0.81 -0.51 4.01 4.44 2hfvA19 LEU 89 H 0.01 0.08 -0.06 -0.55 8.37 7.85 2hfvA19 LEU 89 HA 0.03 0.09 0.31 -0.75 4.35 4.02 2hfvA19 LEU 89 HB2 0.03 -0.14 0.07 -0.04 1.64 1.56 2hfvA19 LEU 89 HB3 0.01 0.04 0.10 -0.04 1.64 1.74 2hfvA19 LEU 89 HG 0.01 -0.36 0.20 -0.04 1.64 1.45 2hfvA19 LEU 89 HD13 0.01 -0.03 0.02 -0.04 0.93 0.88 2hfvA19 LEU 89 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 2hfvA19 ALA 90 H 0.02 0.12 -0.00 -0.55 8.40 7.99 2hfvA19 ALA 90 HA 0.01 -0.07 0.17 -0.75 4.34 3.70 2hfvA19 ALA 90 HB3 0.00 0.07 -0.01 -0.04 1.41 1.43 2hfvA19 HIS 91 H 0.09 -0.14 -0.22 -0.55 8.41 7.60 2hfvA19 HIS 91 HA -0.01 0.34 0.93 -0.75 4.63 5.14 2hfvA19 HIS 91 HB2 -0.01 0.20 -0.12 -0.04 3.26 3.30 2hfvA19 HIS 91 HB3 -0.01 -0.17 0.06 -0.04 3.20 3.04 2hfvA19 HIS 91 HD2 -0.01 -0.04 -0.22 -0.04 6.97 6.66 2hfvA19 HIS 91 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 2hfvA19 GLU 92 H 0.12 0.00 0.08 -0.55 8.60 8.25 2hfvA19 GLU 92 HA 0.09 0.20 0.41 -0.75 4.29 4.24 2hfvA19 GLU 92 HB2 0.03 -0.07 0.00 -0.04 2.09 2.02 2hfvA19 GLU 92 HB3 0.03 0.18 0.14 -0.04 1.99 2.30 2hfvA19 GLU 92 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 2hfvA19 GLU 92 HG3 0.02 -0.08 0.02 -0.04 2.34 2.25 2hfvA19 LEU 93 H 0.01 0.03 -1.09 -0.55 8.37 6.78 2hfvA19 LEU 93 HA -0.00 0.14 0.58 -0.75 4.35 4.31 2hfvA19 LEU 93 HB2 -0.02 0.08 -0.04 -0.04 1.64 1.61 2hfvA19 LEU 93 HB3 -0.02 0.08 -0.08 -0.04 1.64 1.58 2hfvA19 LEU 93 HG 0.01 -0.25 -0.18 -0.04 1.64 1.18 2hfvA19 LEU 93 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2hfvA19 LEU 93 HD23 -0.01 -0.00 -0.22 -0.04 0.89 0.62 2hfvA19 ARG 94 H -0.01 0.45 0.25 -0.55 8.46 8.60 2hfvA19 ARG 94 HA -0.02 0.19 0.88 -0.75 4.34 4.65 2hfvA19 ARG 94 HB2 -0.00 -0.00 -0.01 -0.04 1.90 1.85 2hfvA19 ARG 94 HB3 -0.00 0.05 0.10 -0.04 1.80 1.90 2hfvA19 ARG 94 HG2 -0.01 -0.07 -0.25 -0.04 1.67 1.30 2hfvA19 ARG 94 HG3 -0.01 0.31 -0.08 -0.04 1.67 1.85 2hfvA19 ARG 94 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2hfvA19 ARG 94 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.11 2hfvA19 SER 95 H -0.02 0.33 -0.12 -0.55 8.46 8.10 2hfvA19 SER 95 HA -0.02 0.09 0.32 -0.75 4.49 4.13 2hfvA19 SER 95 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.89 2hfvA19 SER 95 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.91 2hfvA19 ASP 96 H -0.02 -0.06 -0.23 -0.55 8.40 7.55 2hfvA19 ASP 96 HA -0.01 0.15 0.42 -0.75 4.63 4.43 2hfvA19 ASP 96 HB2 -0.01 0.16 -0.19 -0.04 2.71 2.62 2hfvA19 ASP 96 HB3 -0.01 -0.06 -0.09 -0.04 2.70 2.50 2hfvA19 ASP 97 H -0.02 0.01 0.03 -0.55 8.40 7.88 2hfvA19 ASP 97 HA -0.01 0.23 0.46 -0.75 4.63 4.56 2hfvA19 ASP 97 HB2 -0.02 0.02 0.10 -0.04 2.71 2.77 2hfvA19 ASP 97 HB3 -0.01 0.05 0.07 -0.04 2.70 2.76