============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 14 1.000 35.201 22.284 28.494 -99.200 -91.000 HIS 20 0.900 23.571 26.046 28.042 -99.200 -91.000 TYR 24 0.840 25.528 23.434 24.851 -99.200 -91.000 PHE 33 1.000 25.302 6.991 20.174 -99.200 -91.000 TYR 36 0.840 32.184 10.257 12.812 -99.200 -91.000 TYR 42 0.840 32.993 0.662 21.373 -99.200 -91.000 PHE 43 1.000 27.493 4.152 24.079 -99.200 -91.000 HIS 45 0.900 24.482 -0.553 27.706 -99.200 -91.000 PHE 46 1.000 23.458 4.132 27.007 -99.200 -91.000 HIS 50 0.900 15.802 14.094 18.841 -99.200 -91.000 HIS 58 0.900 27.146 7.742 28.774 -99.200 -91.000 HIS 72 0.900 40.303 18.346 39.623 -99.200 -91.000 HIS 87 0.900 35.564 5.410 28.825 -99.200 -91.000 PHE 98 1.000 38.355 7.382 23.838 -99.200 -91.000 PHE 100 1.000 34.986 7.697 14.474 -99.200 -91.000 HIS 103 0.900 33.987 16.019 13.196 -99.200 -91.000 PHE 105 1.000 32.522 19.383 23.881 -99.200 -91.000 HIS 112 0.900 23.679 24.620 20.881 -99.200 -91.000 HIS 113 0.900 27.605 29.053 23.928 -99.200 -91.000 HIS 122 0.900 38.898 23.847 15.616 -99.200 -91.000 PHE 128 1.000 40.476 19.266 28.002 -99.200 -91.000 TYR 140 0.840 45.117 0.822 25.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hv4A1 VAL 1 HA -0.00 -0.01 0.20 -0.75 4.13 3.56 1hv4A1 VAL 1 HB 0.00 0.04 -0.03 -0.04 2.12 2.09 1hv4A1 VAL 1 HG13 -0.00 -0.00 0.02 -0.04 0.97 0.94 1hv4A1 VAL 1 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 1hv4A1 LEU 2 H 0.02 0.08 0.03 -0.55 8.37 7.95 1hv4A1 LEU 2 HA 0.04 -0.17 0.41 -0.75 4.35 3.88 1hv4A1 LEU 2 HB2 0.06 0.38 0.29 -0.04 1.64 2.33 1hv4A1 LEU 2 HB3 0.07 -0.06 0.02 -0.04 1.64 1.62 1hv4A1 LEU 2 HG 0.08 0.05 -0.30 -0.04 1.64 1.43 1hv4A1 LEU 2 HD13 0.28 0.00 -0.06 -0.04 0.93 1.11 1hv4A1 LEU 2 HD23 0.10 -0.04 -0.14 -0.04 0.89 0.77 1hv4A1 SER 3 H 0.03 0.00 0.12 -0.55 8.46 8.07 1hv4A1 SER 3 HA 0.01 0.22 0.41 -0.75 4.49 4.38 1hv4A1 SER 3 HB2 0.01 -0.06 0.22 -0.04 3.95 4.09 1hv4A1 SER 3 HB3 0.02 0.12 0.15 -0.04 3.93 4.17 1hv4A1 ALA 4 H 0.01 0.15 0.18 -0.55 8.40 8.19 1hv4A1 ALA 4 HA 0.01 0.23 0.51 -0.75 4.34 4.33 1hv4A1 ALA 4 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1hv4A1 ALA 5 H 0.01 0.09 0.03 -0.55 8.40 7.98 1hv4A1 ALA 5 HA 0.01 0.12 0.37 -0.75 4.34 4.09 1hv4A1 ALA 5 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1hv4A1 ASP 6 H 0.02 0.02 -0.27 -0.55 8.40 7.62 1hv4A1 ASP 6 HA 0.03 0.03 0.39 -0.75 4.63 4.33 1hv4A1 ASP 6 HB2 0.04 0.03 0.04 -0.04 2.71 2.77 1hv4A1 ASP 6 HB3 0.06 0.14 0.02 -0.04 2.70 2.88 1hv4A1 LYS 7 H 0.02 0.36 -0.50 -0.55 8.42 7.75 1hv4A1 LYS 7 HA -0.02 0.04 0.36 -0.75 4.32 3.95 1hv4A1 LYS 7 HB2 0.00 0.15 0.19 -0.04 1.87 2.17 1hv4A1 LYS 7 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 1hv4A1 LYS 7 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 1hv4A1 LYS 7 HG3 0.02 0.48 0.03 -0.04 1.46 1.95 1hv4A1 LYS 7 HD2 0.00 -0.10 -0.01 -0.04 1.69 1.54 1hv4A1 LYS 7 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 1hv4A1 LYS 7 HE2 0.01 -0.11 -0.04 -0.04 2.99 2.81 1hv4A1 LYS 7 HE3 0.02 0.20 0.05 -0.04 2.99 3.22 1hv4A1 THR 8 H 0.00 0.49 -0.08 -0.55 8.28 8.14 1hv4A1 THR 8 HA -0.00 0.04 0.41 -0.75 4.39 4.09 1hv4A1 THR 8 HB 0.01 0.03 0.19 -0.04 4.32 4.51 1hv4A1 THR 8 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 1hv4A1 ASN 9 H 0.01 0.68 -0.05 -0.55 8.53 8.62 1hv4A1 ASN 9 HA 0.02 0.01 0.44 -0.75 4.76 4.47 1hv4A1 ASN 9 HB2 0.03 0.08 0.14 -0.04 2.88 3.08 1hv4A1 ASN 9 HB3 0.03 -0.08 0.02 -0.04 2.79 2.72 1hv4A1 ASN 9 HD21 0.02 -0.04 -0.13 -0.04 7.03 6.85 1hv4A1 ASN 9 HD22 0.03 0.02 -0.29 -0.04 7.74 7.47 1hv4A1 VAL 10 H -0.00 0.64 -0.11 -0.55 8.24 8.22 1hv4A1 VAL 10 HA 0.05 -0.05 0.31 -0.75 4.13 3.69 1hv4A1 VAL 10 HB -0.16 0.14 0.16 -0.04 2.12 2.22 1hv4A1 VAL 10 HG13 -0.67 -0.02 -0.13 -0.04 0.97 0.11 1hv4A1 VAL 10 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.87 1hv4A1 LYS 11 H -0.03 0.67 -0.12 -0.55 8.42 8.38 1hv4A1 LYS 11 HA 0.00 -0.02 0.35 -0.75 4.32 3.90 1hv4A1 LYS 11 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 1hv4A1 LYS 11 HB3 0.00 -0.06 -0.02 -0.04 1.79 1.67 1hv4A1 LYS 11 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.33 1hv4A1 LYS 11 HG3 -0.07 0.04 0.06 -0.04 1.46 1.45 1hv4A1 LYS 11 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.52 1hv4A1 LYS 11 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1hv4A1 LYS 11 HE2 -0.04 0.05 -0.00 -0.04 2.99 2.96 1hv4A1 LYS 11 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1hv4A1 GLY 12 H 0.03 0.59 -0.17 -0.55 8.43 8.34 1hv4A1 GLY 12 HA2 0.03 -0.01 0.41 -0.51 4.01 3.92 1hv4A1 GLY 12 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 1hv4A1 VAL 13 H 0.03 0.56 0.07 -0.55 8.24 8.35 1hv4A1 VAL 13 HA -0.04 0.01 0.41 -0.75 4.13 3.75 1hv4A1 VAL 13 HB -0.03 0.03 0.11 -0.04 2.12 2.19 1hv4A1 VAL 13 HG13 -0.01 0.05 -0.02 -0.04 0.97 0.95 1hv4A1 VAL 13 HG23 -0.18 -0.03 -0.08 -0.04 0.95 0.62 1hv4A1 PHE 14 H 0.18 0.48 -0.49 -0.55 8.34 7.96 1hv4A1 PHE 14 HA 0.02 0.01 0.60 -0.75 4.62 4.50 1hv4A1 PHE 14 HB2 -0.05 0.24 0.13 -0.04 3.15 3.42 1hv4A1 PHE 14 HB3 -0.01 -0.06 -0.01 -0.04 3.06 2.94 1hv4A1 PHE 14 HD2 -0.03 0.12 -0.02 -0.04 7.28 7.30 1hv4A1 PHE 14 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.23 1hv4A1 PHE 14 HZ 0.08 -0.04 -0.10 -0.04 7.32 7.22 1hv4A1 SER 15 H 0.09 0.55 -0.10 -0.55 8.46 8.46 1hv4A1 SER 15 HA 0.07 -0.01 0.47 -0.75 4.49 4.27 1hv4A1 SER 15 HB2 0.04 -0.09 0.10 -0.04 3.95 3.96 1hv4A1 SER 15 HB3 0.05 0.06 0.17 -0.04 3.93 4.17 1hv4A1 LYS 16 H 0.00 0.25 -0.22 -0.55 8.42 7.90 1hv4A1 LYS 16 HA 0.07 0.09 0.46 -0.75 4.32 4.18 1hv4A1 LYS 16 HB2 -0.06 0.07 0.10 -0.04 1.87 1.94 1hv4A1 LYS 16 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.77 1hv4A1 LYS 16 HG2 0.12 -0.06 0.02 -0.04 1.46 1.50 1hv4A1 LYS 16 HG3 0.09 0.00 0.01 -0.04 1.46 1.52 1hv4A1 LYS 16 HD2 0.03 0.05 0.00 -0.04 1.69 1.73 1hv4A1 LYS 16 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1hv4A1 LYS 16 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 1hv4A1 LYS 16 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.95 1hv4A1 ILE 17 H -0.07 0.20 -0.32 -0.55 8.25 7.50 1hv4A1 ILE 17 HA 0.01 0.20 0.73 -0.75 4.18 4.37 1hv4A1 ILE 17 HB 0.19 -0.13 -0.01 -0.04 1.89 1.90 1hv4A1 ILE 17 HG12 -0.23 0.13 0.17 -0.04 1.49 1.52 1hv4A1 ILE 17 HG13 0.04 -0.01 -0.29 -0.04 1.21 0.91 1hv4A1 ILE 17 HG23 -0.39 0.05 -0.05 -0.04 0.93 0.49 1hv4A1 ILE 17 HD13 -0.29 -0.04 -0.09 -0.04 0.88 0.43 1hv4A1 SER 18 H 0.07 0.41 -0.22 -0.55 8.46 8.16 1hv4A1 SER 18 HA 0.08 -0.17 0.38 -0.75 4.49 4.03 1hv4A1 SER 18 HB2 0.05 -0.13 0.09 -0.04 3.95 3.92 1hv4A1 SER 18 HB3 0.10 0.20 0.18 -0.04 3.93 4.36 1hv4A1 GLY 19 H -0.03 -0.03 0.24 -0.55 8.43 8.06 1hv4A1 GLY 19 HA2 -0.14 -0.06 0.36 -0.51 4.01 3.67 1hv4A1 GLY 19 HA3 -0.21 0.23 0.65 -0.51 4.01 4.18 1hv4A1 HIS 20 H -0.09 -0.19 0.15 -0.55 8.41 7.74 1hv4A1 HIS 20 HA -0.26 0.09 0.58 -0.75 4.63 4.29 1hv4A1 HIS 20 HB2 -0.65 0.39 -0.04 -0.04 3.26 2.92 1hv4A1 HIS 20 HB3 -1.81 -0.20 0.13 -0.04 3.20 1.27 1hv4A1 HIS 20 HD2 0.00 0.21 -0.21 -0.04 6.97 6.92 1hv4A1 HIS 20 HE1 0.00 -0.07 0.04 -0.04 7.75 7.68 1hv4A1 ALA 21 H -0.03 -0.05 0.16 -0.55 8.40 7.93 1hv4A1 ALA 21 HA 0.09 0.07 0.34 -0.75 4.34 4.09 1hv4A1 ALA 21 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 1hv4A1 GLU 22 H -0.00 0.10 -0.12 -0.55 8.60 8.04 1hv4A1 GLU 22 HA 0.04 0.05 0.33 -0.75 4.29 3.95 1hv4A1 GLU 22 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1hv4A1 GLU 22 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1hv4A1 GLU 22 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 1hv4A1 GLU 22 HG3 0.03 0.05 -0.32 -0.04 2.34 2.05 1hv4A1 GLU 23 H -0.00 0.06 -0.27 -0.55 8.60 7.84 1hv4A1 GLU 23 HA 0.10 0.03 0.38 -0.75 4.29 4.05 1hv4A1 GLU 23 HB2 0.07 -0.03 0.09 -0.04 2.09 2.18 1hv4A1 GLU 23 HB3 -0.05 0.07 0.15 -0.04 1.99 2.12 1hv4A1 GLU 23 HG2 0.36 0.00 -0.26 -0.04 2.34 2.40 1hv4A1 GLU 23 HG3 0.17 -0.03 0.01 -0.04 2.34 2.44 1hv4A1 TYR 24 H 0.01 0.73 0.08 -0.55 8.29 8.55 1hv4A1 TYR 24 HA -0.04 0.05 0.50 -0.75 4.56 4.31 1hv4A1 TYR 24 HB2 0.06 0.01 0.03 -0.04 3.06 3.12 1hv4A1 TYR 24 HB3 -0.07 -0.04 -0.03 -0.04 2.98 2.80 1hv4A1 TYR 24 HD2 -0.05 -0.07 -0.16 -0.04 7.15 6.83 1hv4A1 TYR 24 HE2 0.05 0.03 -0.04 -0.04 6.85 6.85 1hv4A1 GLY 25 H 0.18 0.72 0.01 -0.55 8.43 8.79 1hv4A1 GLY 25 HA2 0.15 -0.02 0.36 -0.51 4.01 3.99 1hv4A1 GLY 25 HA3 0.10 0.12 0.14 -0.51 4.01 3.86 1hv4A1 ALA 26 H 0.10 0.49 -0.29 -0.55 8.40 8.16 1hv4A1 ALA 26 HA 0.09 0.04 0.35 -0.75 4.34 4.06 1hv4A1 ALA 26 HB3 0.09 0.04 0.08 -0.04 1.41 1.57 1hv4A1 GLU 27 H 0.11 0.38 -0.30 -0.55 8.60 8.24 1hv4A1 GLU 27 HA 0.06 0.00 0.51 -0.75 4.29 4.11 1hv4A1 GLU 27 HB2 0.09 0.17 0.21 -0.04 2.09 2.52 1hv4A1 GLU 27 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 1hv4A1 GLU 27 HG2 0.00 -0.07 0.05 -0.04 2.34 2.28 1hv4A1 GLU 27 HG3 0.07 -0.01 0.02 -0.04 2.34 2.39 1hv4A1 THR 28 H 0.05 0.69 0.05 -0.55 8.28 8.53 1hv4A1 THR 28 HA -0.02 0.06 0.31 -0.75 4.39 3.99 1hv4A1 THR 28 HB 0.11 -0.06 -0.16 -0.04 4.32 4.17 1hv4A1 THR 28 HG23 0.20 0.07 -0.02 -0.04 1.22 1.44 1hv4A1 LEU 29 H 0.00 0.53 -0.24 -0.55 8.37 8.11 1hv4A1 LEU 29 HA -0.29 0.03 0.40 -0.75 4.35 3.74 1hv4A1 LEU 29 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 1hv4A1 LEU 29 HB3 -0.11 -0.05 -0.05 -0.04 1.64 1.39 1hv4A1 LEU 29 HG 0.00 0.12 0.05 -0.04 1.64 1.77 1hv4A1 LEU 29 HD13 0.17 0.01 -0.09 -0.04 0.93 0.98 1hv4A1 LEU 29 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 1hv4A1 GLU 30 H 0.02 0.47 -0.15 -0.55 8.60 8.39 1hv4A1 GLU 30 HA 0.19 0.02 0.40 -0.75 4.29 4.15 1hv4A1 GLU 30 HB2 0.12 0.10 0.18 -0.04 2.09 2.45 1hv4A1 GLU 30 HB3 0.05 0.10 0.10 -0.04 1.99 2.20 1hv4A1 GLU 30 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 1hv4A1 GLU 30 HG3 0.17 -0.00 0.08 -0.04 2.34 2.54 1hv4A1 ARG 31 H -0.03 0.48 -0.32 -0.55 8.46 8.04 1hv4A1 ARG 31 HA -0.02 0.05 0.52 -0.75 4.34 4.13 1hv4A1 ARG 31 HB2 -0.03 0.11 0.14 -0.04 1.90 2.08 1hv4A1 ARG 31 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 1hv4A1 ARG 31 HG2 -0.04 -0.05 0.00 -0.04 1.67 1.54 1hv4A1 ARG 31 HG3 -0.03 0.21 0.05 -0.04 1.67 1.86 1hv4A1 ARG 31 HD2 -0.09 -0.01 -0.11 -0.04 3.22 2.97 1hv4A1 ARG 31 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 1hv4A1 MET 32 H -0.11 0.45 -0.24 -0.55 8.47 8.03 1hv4A1 MET 32 HA 0.16 0.01 0.40 -0.75 4.52 4.33 1hv4A1 MET 32 HB2 -0.07 0.05 0.09 -0.04 2.15 2.18 1hv4A1 MET 32 HB3 -0.45 0.15 0.18 -0.04 2.03 1.87 1hv4A1 MET 32 HG2 -0.03 0.02 -0.28 -0.04 2.63 2.29 1hv4A1 MET 32 HG3 0.16 -0.07 -0.08 -0.04 2.56 2.53 1hv4A1 MET 32 HE3 -0.17 0.01 -0.08 -0.04 2.10 1.82 1hv4A1 PHE 33 H -0.27 0.56 -0.07 -0.55 8.34 8.01 1hv4A1 PHE 33 HA 0.07 0.03 0.23 -0.75 4.62 4.20 1hv4A1 PHE 33 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 1hv4A1 PHE 33 HB3 0.03 -0.03 0.00 -0.04 3.06 3.03 1hv4A1 PHE 33 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.09 1hv4A1 PHE 33 HE2 -0.03 -0.00 -0.16 -0.04 7.38 7.14 1hv4A1 PHE 33 HZ -1.21 -0.02 -0.09 -0.04 7.32 5.96 1hv4A1 THR 34 H 0.08 0.26 -0.56 -0.55 8.28 7.52 1hv4A1 THR 34 HA 0.05 0.07 0.51 -0.75 4.39 4.26 1hv4A1 THR 34 HB -0.01 0.04 0.15 -0.04 4.32 4.46 1hv4A1 THR 34 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 1hv4A1 ALA 35 H -0.07 0.46 -0.10 -0.55 8.40 8.14 1hv4A1 ALA 35 HA -0.21 0.14 0.87 -0.75 4.34 4.39 1hv4A1 ALA 35 HB3 -0.34 -0.01 0.07 -0.04 1.41 1.09 1hv4A1 TYR 36 H -0.04 0.60 -0.11 -0.55 8.29 8.19 1hv4A1 TYR 36 HA -0.21 0.13 0.81 -0.75 4.56 4.54 1hv4A1 TYR 36 HB2 -0.16 0.12 0.19 -0.04 3.06 3.17 1hv4A1 TYR 36 HB3 -0.61 -0.12 0.16 -0.04 2.98 2.37 1hv4A1 TYR 36 HD2 -0.40 0.01 0.03 -0.04 7.15 6.74 1hv4A1 TYR 36 HE2 0.04 -0.00 -0.02 -0.04 6.85 6.83 1hv4A1 PRO 37 HA 0.14 0.23 0.46 -0.51 4.44 4.76 1hv4A1 PRO 37 HB2 0.04 -0.03 -0.02 -0.04 2.28 2.23 1hv4A1 PRO 37 HB3 0.04 0.14 0.10 -0.04 2.02 2.26 1hv4A1 PRO 37 HG2 0.02 -0.11 0.01 -0.04 2.03 1.91 1hv4A1 PRO 37 HG3 -0.01 0.07 -0.01 -0.04 2.03 2.05 1hv4A1 PRO 37 HD2 -0.07 0.20 -0.18 -0.04 3.68 3.59 1hv4A1 PRO 37 HD3 -0.05 0.25 -0.46 -0.04 3.65 3.35 1hv4A1 GLN 38 H 0.07 0.15 -0.29 -0.55 8.47 7.85 1hv4A1 GLN 38 HA 0.10 0.06 0.40 -0.75 4.36 4.16 1hv4A1 GLN 38 HB2 0.11 0.01 0.09 -0.04 2.15 2.32 1hv4A1 GLN 38 HB3 0.08 0.01 0.08 -0.04 2.02 2.14 1hv4A1 GLN 38 HG2 0.17 0.06 -0.22 -0.04 2.40 2.37 1hv4A1 GLN 38 HG3 0.15 -0.00 -0.06 -0.04 2.39 2.44 1hv4A1 GLN 38 HE21 -0.09 0.06 0.02 -0.04 6.97 6.92 1hv4A1 GLN 38 HE22 -0.09 -0.02 -0.03 -0.04 7.69 7.51 1hv4A1 THR 39 H 0.22 0.70 -0.32 -0.55 8.28 8.33 1hv4A1 THR 39 HA 0.38 0.04 0.40 -0.75 4.39 4.45 1hv4A1 THR 39 HB 0.33 -0.06 0.04 -0.04 4.32 4.58 1hv4A1 THR 39 HG23 0.29 -0.01 0.04 -0.04 1.22 1.50 1hv4A1 LYS 40 H 0.25 0.64 -0.36 -0.55 8.42 8.40 1hv4A1 LYS 40 HA 0.13 0.00 0.34 -0.75 4.32 4.04 1hv4A1 LYS 40 HB2 0.08 0.08 0.13 -0.04 1.87 2.12 1hv4A1 LYS 40 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 1hv4A1 LYS 40 HG2 -0.19 -0.08 0.04 -0.04 1.46 1.19 1hv4A1 LYS 40 HG3 0.16 -0.02 0.13 -0.04 1.46 1.69 1hv4A1 LYS 40 HD2 0.06 0.11 0.13 -0.04 1.69 1.96 1hv4A1 LYS 40 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1hv4A1 LYS 40 HE2 0.09 0.20 0.06 -0.04 2.99 3.29 1hv4A1 LYS 40 HE3 0.03 -0.04 0.03 -0.04 2.99 2.96 1hv4A1 THR 41 H 0.13 0.29 -0.25 -0.55 8.28 7.90 1hv4A1 THR 41 HA -0.00 -0.01 0.30 -0.75 4.39 3.92 1hv4A1 THR 41 HB 0.05 0.21 0.09 -0.04 4.32 4.63 1hv4A1 THR 41 HG23 -0.33 -0.01 -0.16 -0.04 1.22 0.68 1hv4A1 TYR 42 H 0.32 0.36 -0.70 -0.55 8.29 7.71 1hv4A1 TYR 42 HA -0.18 0.14 0.71 -0.75 4.56 4.48 1hv4A1 TYR 42 HB2 -0.23 0.12 0.05 -0.04 3.06 2.96 1hv4A1 TYR 42 HB3 -0.61 -0.06 0.10 -0.04 2.98 2.37 1hv4A1 TYR 42 HD2 -0.04 0.06 0.01 -0.04 7.15 7.14 1hv4A1 TYR 42 HE2 0.02 0.08 -0.06 -0.04 6.85 6.86 1hv4A1 PHE 43 H 0.15 1.05 -0.02 -0.55 8.34 8.97 1hv4A1 PHE 43 HA -0.11 0.17 0.91 -0.75 4.62 4.83 1hv4A1 PHE 43 HB2 -0.30 0.03 0.14 -0.04 3.15 2.98 1hv4A1 PHE 43 HB3 -0.76 -0.14 0.06 -0.04 3.06 2.18 1hv4A1 PHE 43 HD2 -0.92 0.04 -0.07 -0.04 7.28 6.29 1hv4A1 PHE 43 HE2 -0.13 -0.00 -0.09 -0.04 7.38 7.12 1hv4A1 PHE 43 HZ 0.08 -0.03 -0.08 -0.04 7.32 7.24 1hv4A1 PRO 44 HA 0.06 0.08 0.41 -0.51 4.44 4.49 1hv4A1 PRO 44 HB2 0.08 -0.01 -0.01 -0.04 2.28 2.30 1hv4A1 PRO 44 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1hv4A1 PRO 44 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1hv4A1 PRO 44 HG3 -0.00 0.11 0.02 -0.04 2.03 2.11 1hv4A1 PRO 44 HD2 0.15 0.02 0.01 -0.04 3.68 3.82 1hv4A1 PRO 44 HD3 -0.01 0.20 -0.53 -0.04 3.65 3.27 1hv4A1 HIS 45 H 0.64 0.15 -0.29 -0.55 8.41 8.36 1hv4A1 HIS 45 HA 0.09 0.15 0.49 -0.75 4.63 4.60 1hv4A1 HIS 45 HB2 0.13 -0.03 0.15 -0.04 3.26 3.47 1hv4A1 HIS 45 HB3 0.07 0.01 0.04 -0.04 3.20 3.27 1hv4A1 HIS 45 HD2 0.23 -0.04 -0.03 -0.04 6.97 7.08 1hv4A1 HIS 45 HE1 -0.30 0.19 0.06 -0.04 7.75 7.66 1hv4A1 PHE 46 H 0.15 0.54 -0.68 -0.55 8.34 7.80 1hv4A1 PHE 46 HA -0.14 0.15 1.06 -0.75 4.62 4.93 1hv4A1 PHE 46 HB2 -0.09 0.22 0.01 -0.04 3.15 3.25 1hv4A1 PHE 46 HB3 -0.18 -0.04 -0.26 -0.04 3.06 2.54 1hv4A1 PHE 46 HD2 -0.47 0.02 -0.44 -0.04 7.28 6.35 1hv4A1 PHE 46 HE2 -0.23 0.00 -0.11 -0.04 7.38 7.00 1hv4A1 PHE 46 HZ -0.26 0.00 -0.07 -0.04 7.32 6.95 1hv4A1 ASP 47 H -0.18 0.09 0.11 -0.55 8.40 7.88 1hv4A1 ASP 47 HA -0.02 0.11 0.55 -0.75 4.63 4.52 1hv4A1 ASP 47 HB2 -0.08 0.09 0.15 -0.04 2.71 2.83 1hv4A1 ASP 47 HB3 -0.12 -0.19 0.27 -0.04 2.70 2.62 1hv4A1 LEU 48 H -0.03 0.29 0.14 -0.55 8.37 8.23 1hv4A1 LEU 48 HA -0.04 0.14 0.66 -0.75 4.35 4.36 1hv4A1 LEU 48 HB2 -0.09 0.08 0.08 -0.04 1.64 1.67 1hv4A1 LEU 48 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.53 1hv4A1 LEU 48 HG -0.63 -0.03 -0.02 -0.04 1.64 0.92 1hv4A1 LEU 48 HD13 -0.22 0.05 -0.31 -0.04 0.93 0.40 1hv4A1 LEU 48 HD23 -0.36 0.03 -0.01 -0.04 0.89 0.51 1hv4A1 GLN 49 H -0.01 0.00 -0.20 -0.55 8.47 7.72 1hv4A1 GLN 49 HA 0.04 0.04 0.41 -0.75 4.36 4.10 1hv4A1 GLN 49 HB2 0.00 0.12 -0.08 -0.04 2.15 2.16 1hv4A1 GLN 49 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1hv4A1 GLN 49 HG2 -0.02 -0.08 -0.02 -0.04 2.40 2.24 1hv4A1 GLN 49 HG3 -0.01 0.05 -0.00 -0.04 2.39 2.39 1hv4A1 GLN 49 HE21 -0.00 0.05 0.03 -0.04 6.97 7.01 1hv4A1 GLN 49 HE22 0.00 0.05 0.03 -0.04 7.69 7.73 1hv4A1 HIS 50 H 0.14 0.10 0.18 -0.55 8.41 8.28 1hv4A1 HIS 50 HA 0.04 0.00 0.38 -0.75 4.63 4.31 1hv4A1 HIS 50 HB2 0.03 0.05 0.14 -0.04 3.26 3.44 1hv4A1 HIS 50 HB3 0.02 -0.03 0.13 -0.04 3.20 3.28 1hv4A1 HIS 50 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1hv4A1 HIS 50 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 1hv4A1 GLY 51 H 0.19 0.10 0.16 -0.55 8.43 8.33 1hv4A1 GLY 51 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.78 1hv4A1 GLY 51 HA3 -0.36 0.07 0.41 -0.51 4.01 3.62 1hv4A1 SER 52 H -0.00 0.21 -0.12 -0.55 8.46 8.00 1hv4A1 SER 52 HA -0.05 0.10 0.40 -0.75 4.49 4.18 1hv4A1 SER 52 HB2 -0.06 -0.14 0.15 -0.04 3.95 3.85 1hv4A1 SER 52 HB3 -0.02 0.36 0.01 -0.04 3.93 4.24 1hv4A1 ALA 53 H -0.06 0.18 0.20 -0.55 8.40 8.18 1hv4A1 ALA 53 HA -0.03 0.13 0.44 -0.75 4.34 4.13 1hv4A1 ALA 53 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 1hv4A1 GLN 54 H -0.13 0.09 -0.05 -0.55 8.47 7.83 1hv4A1 GLN 54 HA -0.23 0.10 0.43 -0.75 4.36 3.92 1hv4A1 GLN 54 HB2 -0.34 0.00 0.19 -0.04 2.15 1.96 1hv4A1 GLN 54 HB3 -1.01 0.08 -0.01 -0.04 2.02 1.04 1hv4A1 GLN 54 HG2 -0.43 0.06 0.07 -0.04 2.40 2.05 1hv4A1 GLN 54 HG3 -0.24 -0.03 0.10 -0.04 2.39 2.17 1hv4A1 GLN 54 HE21 -0.21 0.54 0.21 -0.04 6.97 7.47 1hv4A1 GLN 54 HE22 -0.67 -0.03 0.03 -0.04 7.69 6.97 1hv4A1 ILE 55 H -0.08 0.16 -0.19 -0.55 8.25 7.59 1hv4A1 ILE 55 HA 0.16 0.04 0.30 -0.75 4.18 3.92 1hv4A1 ILE 55 HB 0.06 0.05 0.06 -0.04 1.89 2.01 1hv4A1 ILE 55 HG12 0.29 -0.00 -0.03 -0.04 1.49 1.71 1hv4A1 ILE 55 HG13 0.07 0.03 0.02 -0.04 1.21 1.28 1hv4A1 ILE 55 HG23 0.13 -0.01 -0.11 -0.04 0.93 0.90 1hv4A1 ILE 55 HD13 0.15 -0.00 -0.06 -0.04 0.88 0.92 1hv4A1 LYS 56 H 0.01 0.46 -0.38 -0.55 8.42 7.96 1hv4A1 LYS 56 HA 0.06 0.02 0.42 -0.75 4.32 4.07 1hv4A1 LYS 56 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 1hv4A1 LYS 56 HB3 0.03 -0.06 -0.01 -0.04 1.79 1.71 1hv4A1 LYS 56 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.37 1hv4A1 LYS 56 HG3 0.01 0.36 -0.08 -0.04 1.46 1.71 1hv4A1 LYS 56 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.54 1hv4A1 LYS 56 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1hv4A1 LYS 56 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 1hv4A1 LYS 56 HE3 -0.03 0.35 -0.09 -0.04 2.99 3.18 1hv4A1 ALA 57 H 0.01 0.69 -0.02 -0.55 8.40 8.54 1hv4A1 ALA 57 HA 0.04 -0.03 0.36 -0.75 4.34 3.97 1hv4A1 ALA 57 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1hv4A1 HIS 58 H 0.17 0.78 -0.09 -0.55 8.41 8.72 1hv4A1 HIS 58 HA 0.13 0.02 0.41 -0.75 4.63 4.44 1hv4A1 HIS 58 HB2 0.26 0.04 0.03 -0.04 3.26 3.55 1hv4A1 HIS 58 HB3 0.21 0.04 0.01 -0.04 3.20 3.42 1hv4A1 HIS 58 HD2 0.14 0.01 -0.11 -0.04 6.97 6.96 1hv4A1 HIS 58 HE1 0.23 0.02 -0.04 -0.04 7.75 7.91 1hv4A1 GLY 59 H 0.13 0.81 -0.16 -0.55 8.43 8.67 1hv4A1 GLY 59 HA2 0.03 0.01 0.23 -0.51 4.01 3.77 1hv4A1 GLY 59 HA3 0.07 0.05 -0.01 -0.51 4.01 3.62 1hv4A1 LYS 60 H 0.05 0.76 -0.14 -0.55 8.42 8.53 1hv4A1 LYS 60 HA 0.04 -0.15 0.07 -0.75 4.32 3.53 1hv4A1 LYS 60 HB2 0.04 0.03 0.10 -0.04 1.87 1.99 1hv4A1 LYS 60 HB3 0.04 0.25 0.11 -0.04 1.79 2.14 1hv4A1 LYS 60 HG2 0.03 0.03 -0.14 -0.04 1.46 1.33 1hv4A1 LYS 60 HG3 0.02 -0.23 0.02 -0.04 1.46 1.23 1hv4A1 LYS 60 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 1hv4A1 LYS 60 HD3 0.02 0.08 -0.00 -0.04 1.68 1.74 1hv4A1 LYS 60 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1hv4A1 LYS 60 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 1hv4A1 LYS 61 H 0.01 0.44 -0.32 -0.55 8.42 7.99 1hv4A1 LYS 61 HA 0.01 -0.02 0.40 -0.75 4.32 3.96 1hv4A1 LYS 61 HB2 -0.09 0.13 0.18 -0.04 1.87 2.05 1hv4A1 LYS 61 HB3 0.02 -0.06 0.01 -0.04 1.79 1.72 1hv4A1 LYS 61 HG2 0.06 0.20 0.11 -0.04 1.46 1.79 1hv4A1 LYS 61 HG3 0.13 -0.05 -0.02 -0.04 1.46 1.48 1hv4A1 LYS 61 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1hv4A1 LYS 61 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1hv4A1 LYS 61 HE2 0.10 0.00 -0.02 -0.04 2.99 3.03 1hv4A1 LYS 61 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1hv4A1 VAL 62 H -0.13 0.73 -0.01 -0.55 8.24 8.27 1hv4A1 VAL 62 HA -0.07 0.03 0.43 -0.75 4.13 3.76 1hv4A1 VAL 62 HB -0.05 0.14 0.24 -0.04 2.12 2.40 1hv4A1 VAL 62 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 1hv4A1 VAL 62 HG23 -0.26 0.06 -0.01 -0.04 0.95 0.70 1hv4A1 VAL 63 H 0.02 0.50 0.02 -0.55 8.24 8.23 1hv4A1 VAL 63 HA 0.04 0.02 0.44 -0.75 4.13 3.88 1hv4A1 VAL 63 HB 0.20 0.01 0.07 -0.04 2.12 2.36 1hv4A1 VAL 63 HG13 0.10 0.09 0.11 -0.04 0.97 1.22 1hv4A1 VAL 63 HG23 0.21 -0.01 -0.13 -0.04 0.95 0.98 1hv4A1 ALA 64 H 0.03 0.52 -0.33 -0.55 8.40 8.08 1hv4A1 ALA 64 HA 0.05 -0.06 0.41 -0.75 4.34 3.99 1hv4A1 ALA 64 HB3 0.02 0.07 0.14 -0.04 1.41 1.60 1hv4A1 ALA 65 H 0.01 0.51 -0.30 -0.55 8.40 8.07 1hv4A1 ALA 65 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1hv4A1 ALA 65 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1hv4A1 LEU 66 H 0.01 0.40 -0.03 -0.55 8.37 8.19 1hv4A1 LEU 66 HA 0.02 0.04 0.40 -0.75 4.35 4.05 1hv4A1 LEU 66 HB2 0.13 0.07 0.14 -0.04 1.64 1.94 1hv4A1 LEU 66 HB3 0.18 -0.03 -0.01 -0.04 1.64 1.74 1hv4A1 LEU 66 HG -0.06 0.15 -0.00 -0.04 1.64 1.68 1hv4A1 LEU 66 HD13 -0.36 -0.03 -0.08 -0.04 0.93 0.41 1hv4A1 LEU 66 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 1hv4A1 VAL 67 H 0.04 0.65 -0.23 -0.55 8.24 8.15 1hv4A1 VAL 67 HA -0.27 0.01 0.38 -0.75 4.13 3.49 1hv4A1 VAL 67 HB 0.04 0.23 0.20 -0.04 2.12 2.54 1hv4A1 VAL 67 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1hv4A1 VAL 67 HG23 0.23 0.05 0.03 -0.04 0.95 1.22 1hv4A1 GLU 68 H -0.01 0.53 -0.09 -0.55 8.60 8.49 1hv4A1 GLU 68 HA 0.03 -0.03 0.36 -0.75 4.29 3.89 1hv4A1 GLU 68 HB2 -0.02 0.10 0.20 -0.04 2.09 2.33 1hv4A1 GLU 68 HB3 -0.05 0.16 0.13 -0.04 1.99 2.19 1hv4A1 GLU 68 HG2 -0.09 0.00 0.03 -0.04 2.34 2.25 1hv4A1 GLU 68 HG3 -0.21 -0.02 -0.04 -0.04 2.34 2.03 1hv4A1 ALA 69 H -0.02 0.48 -0.47 -0.55 8.40 7.84 1hv4A1 ALA 69 HA 0.01 -0.01 0.28 -0.75 4.34 3.87 1hv4A1 ALA 69 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 1hv4A1 VAL 70 H -0.11 0.46 -0.23 -0.55 8.24 7.80 1hv4A1 VAL 70 HA -0.14 -0.00 0.40 -0.75 4.13 3.63 1hv4A1 VAL 70 HB -0.28 0.12 0.13 -0.04 2.12 2.05 1hv4A1 VAL 70 HG13 -0.23 -0.02 -0.09 -0.04 0.97 0.59 1hv4A1 VAL 70 HG23 -1.10 0.08 0.00 -0.04 0.95 -0.11 1hv4A1 ASN 71 H 0.03 0.46 -0.18 -0.55 8.53 8.30 1hv4A1 ASN 71 HA -0.04 0.01 0.40 -0.75 4.76 4.38 1hv4A1 ASN 71 HB2 0.33 0.17 0.10 -0.04 2.88 3.43 1hv4A1 ASN 71 HB3 -0.04 -0.06 0.06 -0.04 2.79 2.71 1hv4A1 ASN 71 HD21 0.04 -0.07 -0.10 -0.04 7.03 6.86 1hv4A1 ASN 71 HD22 0.10 0.00 0.01 -0.04 7.74 7.82 1hv4A1 HIS 72 H 0.26 0.37 -0.50 -0.55 8.41 7.99 1hv4A1 HIS 72 HA -0.01 0.14 0.82 -0.75 4.63 4.82 1hv4A1 HIS 72 HB2 -0.01 0.07 0.06 -0.04 3.26 3.34 1hv4A1 HIS 72 HB3 -0.01 -0.11 0.14 -0.04 3.20 3.17 1hv4A1 HIS 72 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1hv4A1 HIS 72 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1hv4A1 ILE 73 H 0.02 0.49 -0.45 -0.55 8.25 7.77 1hv4A1 ILE 73 HA 0.11 0.09 0.33 -0.75 4.18 3.96 1hv4A1 ILE 73 HB -0.02 0.24 0.24 -0.04 1.89 2.31 1hv4A1 ILE 73 HG12 0.09 0.01 0.17 -0.04 1.49 1.71 1hv4A1 ILE 73 HG13 0.21 -0.02 0.06 -0.04 1.21 1.42 1hv4A1 ILE 73 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1hv4A1 ILE 73 HD13 -0.07 -0.04 0.05 -0.04 0.88 0.78 1hv4A1 ASP 74 H 0.04 -0.01 -1.09 -0.55 8.40 6.79 1hv4A1 ASP 74 HA 0.02 0.25 0.85 -0.75 4.63 4.99 1hv4A1 ASP 74 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.63 1hv4A1 ASP 74 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 1hv4A1 ASP 75 H 0.06 0.76 0.02 -0.55 8.40 8.69 1hv4A1 ASP 75 HA 0.01 0.14 0.75 -0.75 4.63 4.77 1hv4A1 ASP 75 HB2 0.03 0.07 -0.14 -0.04 2.71 2.62 1hv4A1 ASP 75 HB3 0.06 0.02 0.18 -0.04 2.70 2.91 1hv4A1 ILE 76 H 0.01 0.28 -0.10 -0.55 8.25 7.89 1hv4A1 ILE 76 HA -0.01 0.12 0.32 -0.75 4.18 3.85 1hv4A1 ILE 76 HB -0.06 -0.02 -0.01 -0.04 1.89 1.76 1hv4A1 ILE 76 HG12 0.06 0.07 -0.05 -0.04 1.49 1.54 1hv4A1 ILE 76 HG13 0.03 0.04 -0.05 -0.04 1.21 1.19 1hv4A1 ILE 76 HG23 -0.14 -0.00 -0.15 -0.04 0.93 0.60 1hv4A1 ILE 76 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.75 1hv4A1 ALA 77 H -0.04 0.11 -0.25 -0.55 8.40 7.67 1hv4A1 ALA 77 HA -0.07 0.09 0.30 -0.75 4.34 3.91 1hv4A1 ALA 77 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 1hv4A1 GLY 78 H -0.02 0.09 -0.12 -0.55 8.43 7.83 1hv4A1 GLY 78 HA2 -0.03 0.01 0.37 -0.51 4.01 3.86 1hv4A1 GLY 78 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 1hv4A1 ALA 79 H -0.03 0.65 -0.14 -0.55 8.40 8.33 1hv4A1 ALA 79 HA -0.15 -0.02 0.33 -0.75 4.34 3.75 1hv4A1 ALA 79 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 1hv4A1 LEU 80 H -0.06 0.53 -0.34 -0.55 8.37 7.94 1hv4A1 LEU 80 HA -0.05 0.14 1.01 -0.75 4.35 4.69 1hv4A1 LEU 80 HB2 -0.09 0.09 0.00 -0.04 1.64 1.60 1hv4A1 LEU 80 HB3 -0.07 -0.13 0.10 -0.04 1.64 1.50 1hv4A1 LEU 80 HG -0.08 -0.03 -0.51 -0.04 1.64 0.98 1hv4A1 LEU 80 HD13 -0.11 0.08 -0.05 -0.04 0.93 0.81 1hv4A1 LEU 80 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 1hv4A1 SER 81 H -0.05 0.51 -0.05 -0.55 8.46 8.33 1hv4A1 SER 81 HA -0.05 0.03 0.37 -0.75 4.49 4.09 1hv4A1 SER 81 HB2 -0.03 -0.05 -0.00 -0.04 3.95 3.83 1hv4A1 SER 81 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92 1hv4A1 LYS 82 H -0.02 0.20 -0.22 -0.55 8.42 7.83 1hv4A1 LYS 82 HA -0.00 0.06 0.43 -0.75 4.32 4.06 1hv4A1 LYS 82 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1hv4A1 LYS 82 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1hv4A1 LYS 82 HG2 0.00 0.00 0.06 -0.04 1.46 1.48 1hv4A1 LYS 82 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1hv4A1 LYS 82 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1hv4A1 LYS 82 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 1hv4A1 LYS 82 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1hv4A1 LYS 82 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1hv4A1 LEU 83 H 0.00 0.32 -0.29 -0.55 8.37 7.85 1hv4A1 LEU 83 HA 0.11 0.07 0.66 -0.75 4.35 4.43 1hv4A1 LEU 83 HB2 0.01 0.15 0.11 -0.04 1.64 1.86 1hv4A1 LEU 83 HB3 0.12 -0.02 0.05 -0.04 1.64 1.75 1hv4A1 LEU 83 HG 0.04 -0.05 -0.02 -0.04 1.64 1.56 1hv4A1 LEU 83 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1hv4A1 LEU 83 HD23 0.15 0.00 -0.01 -0.04 0.89 0.98 1hv4A1 SER 84 H -0.01 0.46 -0.12 -0.55 8.46 8.25 1hv4A1 SER 84 HA -0.02 0.16 0.57 -0.75 4.49 4.45 1hv4A1 SER 84 HB2 -0.13 -0.01 0.04 -0.04 3.95 3.81 1hv4A1 SER 84 HB3 -0.11 0.01 -0.09 -0.04 3.93 3.70 1hv4A1 ASP 85 H 0.00 0.33 -0.28 -0.55 8.40 7.91 1hv4A1 ASP 85 HA -0.01 0.02 0.45 -0.75 4.63 4.34 1hv4A1 ASP 85 HB2 0.01 0.19 0.20 -0.04 2.71 3.07 1hv4A1 ASP 85 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 1hv4A1 LEU 86 H 0.04 0.34 -0.11 -0.55 8.37 8.09 1hv4A1 LEU 86 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1hv4A1 LEU 86 HB2 0.03 0.11 0.22 -0.04 1.64 1.96 1hv4A1 LEU 86 HB3 0.01 0.12 0.15 -0.04 1.64 1.88 1hv4A1 LEU 86 HG -0.02 -0.02 0.05 -0.04 1.64 1.61 1hv4A1 LEU 86 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1hv4A1 LEU 86 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 1hv4A1 HIS 87 H 0.21 0.60 -0.11 -0.55 8.41 8.57 1hv4A1 HIS 87 HA 0.07 -0.01 0.55 -0.75 4.63 4.48 1hv4A1 HIS 87 HB2 0.08 0.26 0.22 -0.04 3.26 3.79 1hv4A1 HIS 87 HB3 0.26 -0.06 0.09 -0.04 3.20 3.45 1hv4A1 HIS 87 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 1hv4A1 HIS 87 HE1 0.08 -0.05 -0.00 -0.04 7.75 7.72 1hv4A1 ALA 88 H 0.06 0.39 -0.26 -0.55 8.40 8.04 1hv4A1 ALA 88 HA 0.15 0.11 0.89 -0.75 4.34 4.74 1hv4A1 ALA 88 HB3 -0.19 0.00 0.15 -0.04 1.41 1.32 1hv4A1 GLN 89 H 0.02 0.24 0.25 -0.55 8.47 8.43 1hv4A1 GLN 89 HA 0.07 0.05 0.43 -0.75 4.36 4.15 1hv4A1 GLN 89 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1hv4A1 GLN 89 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1hv4A1 GLN 89 HG2 0.00 -0.01 0.16 -0.04 2.40 2.51 1hv4A1 GLN 89 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 1hv4A1 GLN 89 HE21 0.04 -0.02 0.02 -0.04 6.97 6.97 1hv4A1 GLN 89 HE22 0.03 0.04 0.07 -0.04 7.69 7.80 1hv4A1 LYS 90 H 0.02 0.35 -0.08 -0.55 8.42 8.16 1hv4A1 LYS 90 HA 0.01 0.10 0.60 -0.75 4.32 4.27 1hv4A1 LYS 90 HB2 -0.01 -0.09 0.05 -0.04 1.87 1.78 1hv4A1 LYS 90 HB3 -0.02 0.25 0.31 -0.04 1.79 2.29 1hv4A1 LYS 90 HG2 -0.03 -0.06 0.00 -0.04 1.46 1.33 1hv4A1 LYS 90 HG3 -0.03 0.06 -0.24 -0.04 1.46 1.21 1hv4A1 LYS 90 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 1hv4A1 LYS 90 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1hv4A1 LYS 90 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1hv4A1 LYS 90 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1hv4A1 LEU 91 H -0.01 0.60 0.15 -0.55 8.37 8.58 1hv4A1 LEU 91 HA 0.01 0.05 0.46 -0.75 4.35 4.12 1hv4A1 LEU 91 HB2 0.01 0.03 0.08 -0.04 1.64 1.73 1hv4A1 LEU 91 HB3 0.07 -0.03 0.05 -0.04 1.64 1.68 1hv4A1 LEU 91 HG -0.10 0.10 0.08 -0.04 1.64 1.67 1hv4A1 LEU 91 HD13 -0.30 -0.03 -0.05 -0.04 0.93 0.50 1hv4A1 LEU 91 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.76 1hv4A1 ARG 92 H 0.09 0.12 -0.57 -0.55 8.46 7.54 1hv4A1 ARG 92 HA 0.17 0.24 0.33 -0.75 4.34 4.32 1hv4A1 ARG 92 HB2 0.08 -0.00 0.24 -0.04 1.90 2.17 1hv4A1 ARG 92 HB3 0.08 -0.09 0.10 -0.04 1.80 1.85 1hv4A1 ARG 92 HG2 0.04 0.09 -0.46 -0.04 1.67 1.30 1hv4A1 ARG 92 HG3 0.03 -0.13 -0.06 -0.04 1.67 1.48 1hv4A1 ARG 92 HD2 0.08 0.20 -0.20 -0.04 3.22 3.27 1hv4A1 ARG 92 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 1hv4A1 VAL 93 H 0.21 0.66 0.12 -0.55 8.24 8.67 1hv4A1 VAL 93 HA 0.31 0.05 0.48 -0.75 4.13 4.22 1hv4A1 VAL 93 HB 0.34 0.05 0.06 -0.04 2.12 2.52 1hv4A1 VAL 93 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.36 1hv4A1 VAL 93 HG23 0.00 0.00 0.00 -0.04 0.95 0.92 1hv4A1 ASP 94 H 0.28 0.12 0.19 -0.55 8.40 8.45 1hv4A1 ASP 94 HA 0.12 0.18 0.46 -0.75 4.63 4.63 1hv4A1 ASP 94 HB2 0.17 0.14 0.18 -0.04 2.71 3.15 1hv4A1 ASP 94 HB3 0.13 -0.13 0.18 -0.04 2.70 2.84 1hv4A1 PRO 95 HA 0.28 0.09 0.32 -0.51 4.44 4.62 1hv4A1 PRO 95 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.25 1hv4A1 PRO 95 HB3 0.09 0.11 0.10 -0.04 2.02 2.27 1hv4A1 PRO 95 HG2 0.02 -0.05 0.03 -0.04 2.03 2.00 1hv4A1 PRO 95 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1hv4A1 PRO 95 HD2 0.06 0.04 0.24 -0.04 3.68 3.98 1hv4A1 PRO 95 HD3 0.13 0.30 0.24 -0.04 3.65 4.28 1hv4A1 VAL 96 H 0.01 0.08 -0.57 -0.55 8.24 7.21 1hv4A1 VAL 96 HA -0.16 0.09 0.41 -0.75 4.13 3.71 1hv4A1 VAL 96 HB -0.04 0.02 0.04 -0.04 2.12 2.11 1hv4A1 VAL 96 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.73 1hv4A1 VAL 96 HG23 -0.16 0.00 0.01 -0.04 0.95 0.76 1hv4A1 ASN 97 H -0.14 0.58 -0.10 -0.55 8.53 8.33 1hv4A1 ASN 97 HA -0.84 0.02 0.46 -0.75 4.76 3.64 1hv4A1 ASN 97 HB2 -0.30 0.16 0.03 -0.04 2.88 2.72 1hv4A1 ASN 97 HB3 -0.18 -0.03 0.01 -0.04 2.79 2.56 1hv4A1 ASN 97 HD21 0.29 0.02 0.02 -0.04 7.03 7.32 1hv4A1 ASN 97 HD22 0.01 0.09 0.11 -0.04 7.74 7.90 1hv4A1 PHE 98 H 0.00 0.34 -0.38 -0.55 8.34 7.75 1hv4A1 PHE 98 HA -0.13 0.03 0.39 -0.75 4.62 4.16 1hv4A1 PHE 98 HB2 -0.14 0.23 0.06 -0.04 3.15 3.26 1hv4A1 PHE 98 HB3 -0.13 -0.05 -0.02 -0.04 3.06 2.83 1hv4A1 PHE 98 HD2 -0.12 -0.03 -0.06 -0.04 7.28 7.02 1hv4A1 PHE 98 HE2 -0.17 0.04 -0.16 -0.04 7.38 7.05 1hv4A1 PHE 98 HZ -0.13 0.06 -0.10 -0.04 7.32 7.11 1hv4A1 LYS 99 H -0.24 0.34 -0.37 -0.55 8.42 7.60 1hv4A1 LYS 99 HA -0.05 0.03 0.39 -0.75 4.32 3.94 1hv4A1 LYS 99 HB2 -0.47 0.30 0.19 -0.04 1.87 1.85 1hv4A1 LYS 99 HB3 -0.16 -0.03 -0.03 -0.04 1.79 1.52 1hv4A1 LYS 99 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.33 1hv4A1 LYS 99 HG3 -0.09 0.01 0.01 -0.04 1.46 1.34 1hv4A1 LYS 99 HD2 -0.20 0.07 0.09 -0.04 1.69 1.61 1hv4A1 LYS 99 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.53 1hv4A1 LYS 99 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1hv4A1 LYS 99 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.88 1hv4A1 PHE 100 H -0.81 0.24 -0.11 -0.55 8.34 7.11 1hv4A1 PHE 100 HA -0.42 0.01 0.31 -0.75 4.62 3.76 1hv4A1 PHE 100 HB2 -0.25 0.13 0.11 -0.04 3.15 3.10 1hv4A1 PHE 100 HB3 -0.63 -0.01 0.04 -0.04 3.06 2.43 1hv4A1 PHE 100 HD2 -0.52 -0.01 0.02 -0.04 7.28 6.73 1hv4A1 PHE 100 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.17 1hv4A1 PHE 100 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1hv4A1 LEU 101 H -0.04 0.45 -0.26 -0.55 8.37 7.98 1hv4A1 LEU 101 HA 0.05 0.03 0.43 -0.75 4.35 4.11 1hv4A1 LEU 101 HB2 -0.10 0.06 0.06 -0.04 1.64 1.62 1hv4A1 LEU 101 HB3 -0.07 0.08 0.05 -0.04 1.64 1.66 1hv4A1 LEU 101 HG -0.03 -0.05 -0.02 -0.04 1.64 1.51 1hv4A1 LEU 101 HD13 -0.08 0.00 -0.06 -0.04 0.93 0.75 1hv4A1 LEU 101 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.54 1hv4A1 GLY 102 H 0.04 0.58 -0.09 -0.55 8.43 8.42 1hv4A1 GLY 102 HA2 0.11 -0.02 0.40 -0.51 4.01 3.99 1hv4A1 GLY 102 HA3 0.10 0.07 0.30 -0.51 4.01 3.98 1hv4A1 HIS 103 H 0.21 0.59 -0.23 -0.55 8.41 8.43 1hv4A1 HIS 103 HA 0.10 -0.00 0.37 -0.75 4.63 4.34 1hv4A1 HIS 103 HB2 0.12 0.04 0.04 -0.04 3.26 3.42 1hv4A1 HIS 103 HB3 0.17 0.18 0.14 -0.04 3.20 3.65 1hv4A1 HIS 103 HD2 0.11 -0.03 0.01 -0.04 6.97 7.01 1hv4A1 HIS 103 HE1 0.10 0.01 -0.06 -0.04 7.75 7.76 1hv4A1 CYS 104 H 0.19 0.56 -0.06 -0.55 8.50 8.64 1hv4A1 CYS 104 HA -0.11 0.01 0.43 -0.75 4.58 4.16 1hv4A1 CYS 104 HB2 0.08 0.10 0.16 -0.04 2.97 3.27 1hv4A1 CYS 104 HB3 0.01 -0.04 0.08 -0.04 2.97 2.98 1hv4A1 PHE 105 H 0.19 0.57 -0.26 -0.55 8.34 8.30 1hv4A1 PHE 105 HA -0.08 -0.05 0.37 -0.75 4.62 4.11 1hv4A1 PHE 105 HB2 0.00 0.07 0.10 -0.04 3.15 3.28 1hv4A1 PHE 105 HB3 0.01 0.19 0.13 -0.04 3.06 3.35 1hv4A1 PHE 105 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 1hv4A1 PHE 105 HE2 -0.06 -0.02 -0.09 -0.04 7.38 7.17 1hv4A1 PHE 105 HZ -0.27 0.01 -0.08 -0.04 7.32 6.93 1hv4A1 LEU 106 H 0.07 0.57 -0.16 -0.55 8.37 8.31 1hv4A1 LEU 106 HA -0.25 -0.03 0.38 -0.75 4.35 3.70 1hv4A1 LEU 106 HB2 -0.05 0.17 0.12 -0.04 1.64 1.83 1hv4A1 LEU 106 HB3 -0.20 -0.06 0.02 -0.04 1.64 1.36 1hv4A1 LEU 106 HG 0.15 0.14 0.06 -0.04 1.64 1.95 1hv4A1 LEU 106 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.97 1hv4A1 LEU 106 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1hv4A1 VAL 107 H -0.19 0.46 -0.28 -0.55 8.24 7.67 1hv4A1 VAL 107 HA -0.19 0.00 0.40 -0.75 4.13 3.59 1hv4A1 VAL 107 HB -0.19 0.17 0.21 -0.04 2.12 2.26 1hv4A1 VAL 107 HG13 -0.14 -0.02 -0.16 -0.04 0.97 0.61 1hv4A1 VAL 107 HG23 -0.29 0.01 -0.00 -0.04 0.95 0.63 1hv4A1 VAL 108 H -0.26 0.55 -0.14 -0.55 8.24 7.84 1hv4A1 VAL 108 HA -0.37 0.01 0.38 -0.75 4.13 3.40 1hv4A1 VAL 108 HB -0.42 0.14 0.17 -0.04 2.12 1.96 1hv4A1 VAL 108 HG13 -0.70 -0.02 -0.12 -0.04 0.97 0.09 1hv4A1 VAL 108 HG23 -0.16 0.02 -0.09 -0.04 0.95 0.67 1hv4A1 VAL 109 H -0.57 0.59 -0.06 -0.55 8.24 7.64 1hv4A1 VAL 109 HA -0.53 -0.00 0.37 -0.75 4.13 3.21 1hv4A1 VAL 109 HB -0.43 0.09 0.08 -0.04 2.12 1.82 1hv4A1 VAL 109 HG13 -0.28 -0.01 -0.18 -0.04 0.97 0.46 1hv4A1 VAL 109 HG23 -0.84 0.02 -0.03 -0.04 0.95 0.06 1hv4A1 ALA 110 H -0.26 0.61 -0.26 -0.55 8.40 7.94 1hv4A1 ALA 110 HA -0.12 -0.05 0.25 -0.75 4.34 3.66 1hv4A1 ALA 110 HB3 -0.14 0.03 0.08 -0.04 1.41 1.34 1hv4A1 ILE 111 H -0.17 0.46 -0.23 -0.55 8.25 7.75 1hv4A1 ILE 111 HA -0.03 0.03 0.50 -0.75 4.18 3.92 1hv4A1 ILE 111 HB -0.09 0.09 0.14 -0.04 1.89 2.00 1hv4A1 ILE 111 HG12 -0.04 -0.05 0.02 -0.04 1.49 1.37 1hv4A1 ILE 111 HG13 -0.10 0.25 0.07 -0.04 1.21 1.39 1hv4A1 ILE 111 HG23 0.16 -0.03 -0.11 -0.04 0.93 0.92 1hv4A1 ILE 111 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 1hv4A1 HIS 112 H -0.09 0.37 -0.12 -0.55 8.41 8.02 1hv4A1 HIS 112 HA -0.12 0.17 0.92 -0.75 4.63 4.85 1hv4A1 HIS 112 HB2 -0.15 0.02 0.05 -0.04 3.26 3.14 1hv4A1 HIS 112 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.16 1hv4A1 HIS 112 HD2 -0.14 -0.12 -0.46 -0.04 6.97 6.21 1hv4A1 HIS 112 HE1 0.12 -0.05 -0.06 -0.04 7.75 7.72 1hv4A1 HIS 113 H 0.05 0.81 -0.01 -0.55 8.41 8.72 1hv4A1 HIS 113 HA -0.04 0.18 0.88 -0.75 4.63 4.90 1hv4A1 HIS 113 HB2 -0.11 0.03 0.11 -0.04 3.26 3.25 1hv4A1 HIS 113 HB3 -0.05 -0.18 0.19 -0.04 3.20 3.11 1hv4A1 HIS 113 HD2 -0.06 -0.18 -0.45 -0.04 6.97 6.23 1hv4A1 HIS 113 HE1 0.10 0.14 0.02 -0.04 7.75 7.96 1hv4A1 PRO 114 HA -0.04 0.05 0.39 -0.51 4.44 4.34 1hv4A1 PRO 114 HB2 -0.03 -0.05 -0.01 -0.04 2.28 2.15 1hv4A1 PRO 114 HB3 -0.04 0.26 0.15 -0.04 2.02 2.36 1hv4A1 PRO 114 HG2 -0.04 -0.09 -0.03 -0.04 2.03 1.83 1hv4A1 PRO 114 HG3 -0.04 0.08 -0.01 -0.04 2.03 2.02 1hv4A1 PRO 114 HD2 -0.06 0.19 -0.32 -0.04 3.68 3.44 1hv4A1 PRO 114 HD3 -0.03 0.33 -0.39 -0.04 3.65 3.51 1hv4A1 SER 115 H -0.01 0.11 -0.48 -0.55 8.46 7.54 1hv4A1 SER 115 HA -0.00 0.13 0.60 -0.75 4.49 4.46 1hv4A1 SER 115 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.90 1hv4A1 SER 115 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1hv4A1 ALA 116 H 0.04 0.35 -0.14 -0.55 8.40 8.10 1hv4A1 ALA 116 HA 0.02 0.05 0.54 -0.75 4.34 4.19 1hv4A1 ALA 116 HB3 0.04 0.04 0.11 -0.04 1.41 1.55 1hv4A1 LEU 117 H -0.02 0.27 -0.43 -0.55 8.37 7.64 1hv4A1 LEU 117 HA -0.04 0.10 0.73 -0.75 4.35 4.38 1hv4A1 LEU 117 HB2 -0.11 0.02 -0.15 -0.04 1.64 1.36 1hv4A1 LEU 117 HB3 -0.08 0.07 0.05 -0.04 1.64 1.64 1hv4A1 LEU 117 HG -0.12 -0.04 -0.03 -0.04 1.64 1.42 1hv4A1 LEU 117 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.64 1hv4A1 LEU 117 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.55 1hv4A1 THR 118 H 0.01 0.25 -0.33 -0.55 8.28 7.66 1hv4A1 THR 118 HA 0.02 0.17 0.43 -0.75 4.39 4.26 1hv4A1 THR 118 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1hv4A1 THR 118 HG23 0.01 0.07 0.02 -0.04 1.22 1.28 1hv4A1 ALA 119 H 0.04 0.20 0.17 -0.55 8.40 8.26 1hv4A1 ALA 119 HA 0.14 0.13 0.35 -0.75 4.34 4.21 1hv4A1 ALA 119 HB3 0.04 0.03 0.09 -0.04 1.41 1.52 1hv4A1 GLU 120 H 0.04 0.08 -0.29 -0.55 8.60 7.88 1hv4A1 GLU 120 HA 0.03 0.10 0.41 -0.75 4.29 4.07 1hv4A1 GLU 120 HB2 0.02 0.00 0.08 -0.04 2.09 2.16 1hv4A1 GLU 120 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 1hv4A1 GLU 120 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 1hv4A1 GLU 120 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1hv4A1 VAL 121 H 0.05 0.15 -0.17 -0.55 8.24 7.72 1hv4A1 VAL 121 HA 0.05 -0.01 0.40 -0.75 4.13 3.82 1hv4A1 VAL 121 HB 0.03 0.13 0.12 -0.04 2.12 2.36 1hv4A1 VAL 121 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 1hv4A1 VAL 121 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 1hv4A1 HIS 122 H 0.14 0.59 -0.27 -0.55 8.41 8.33 1hv4A1 HIS 122 HA 0.03 0.00 0.26 -0.75 4.63 4.17 1hv4A1 HIS 122 HB2 0.01 0.12 -0.04 -0.04 3.26 3.31 1hv4A1 HIS 122 HB3 0.02 0.18 0.08 -0.04 3.20 3.44 1hv4A1 HIS 122 HD2 0.02 0.00 -0.03 -0.04 6.97 6.91 1hv4A1 HIS 122 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 1hv4A1 ALA 123 H 0.09 0.40 -0.40 -0.55 8.40 7.95 1hv4A1 ALA 123 HA 0.02 0.06 0.55 -0.75 4.34 4.21 1hv4A1 ALA 123 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1hv4A1 SER 124 H 0.08 0.46 0.02 -0.55 8.46 8.47 1hv4A1 SER 124 HA 0.08 -0.05 0.43 -0.75 4.49 4.19 1hv4A1 SER 124 HB2 0.07 0.09 0.16 -0.04 3.95 4.22 1hv4A1 SER 124 HB3 0.06 0.07 0.16 -0.04 3.93 4.18 1hv4A1 LEU 125 H 0.13 0.78 -0.15 -0.55 8.37 8.59 1hv4A1 LEU 125 HA 0.23 0.03 0.41 -0.75 4.35 4.27 1hv4A1 LEU 125 HB2 0.14 0.11 -0.01 -0.04 1.64 1.84 1hv4A1 LEU 125 HB3 0.20 0.00 -0.13 -0.04 1.64 1.68 1hv4A1 LEU 125 HG 0.09 -0.00 -0.10 -0.04 1.64 1.59 1hv4A1 LEU 125 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 1hv4A1 LEU 125 HD23 0.31 -0.01 -0.02 -0.04 0.89 1.13 1hv4A1 ASP 126 H 0.18 0.47 -0.26 -0.55 8.40 8.24 1hv4A1 ASP 126 HA 0.16 0.01 0.43 -0.75 4.63 4.47 1hv4A1 ASP 126 HB2 0.18 0.14 0.17 -0.04 2.71 3.16 1hv4A1 ASP 126 HB3 0.09 0.10 0.18 -0.04 2.70 3.02 1hv4A1 LYS 127 H 0.11 0.50 -0.16 -0.55 8.42 8.31 1hv4A1 LYS 127 HA 0.05 0.04 0.45 -0.75 4.32 4.09 1hv4A1 LYS 127 HB2 0.09 0.08 0.09 -0.04 1.87 2.09 1hv4A1 LYS 127 HB3 0.05 -0.04 0.07 -0.04 1.79 1.84 1hv4A1 LYS 127 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 1hv4A1 LYS 127 HG3 0.06 0.34 0.10 -0.04 1.46 1.92 1hv4A1 LYS 127 HD2 0.04 -0.10 0.03 -0.04 1.69 1.63 1hv4A1 LYS 127 HD3 0.03 0.00 0.03 -0.04 1.68 1.69 1hv4A1 LYS 127 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.85 1hv4A1 LYS 127 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1hv4A1 PHE 128 H 0.25 0.37 -0.33 -0.55 8.34 8.09 1hv4A1 PHE 128 HA 0.01 0.05 0.41 -0.75 4.62 4.33 1hv4A1 PHE 128 HB2 0.06 0.06 0.12 -0.04 3.15 3.35 1hv4A1 PHE 128 HB3 0.09 0.17 0.21 -0.04 3.06 3.49 1hv4A1 PHE 128 HD2 0.06 0.02 -0.05 -0.04 7.28 7.27 1hv4A1 PHE 128 HE2 -0.07 0.01 -0.10 -0.04 7.38 7.18 1hv4A1 PHE 128 HZ -0.18 0.07 -0.10 -0.04 7.32 7.06 1hv4A1 LEU 129 H 0.16 0.60 -0.07 -0.55 8.37 8.52 1hv4A1 LEU 129 HA -0.21 -0.00 0.43 -0.75 4.35 3.82 1hv4A1 LEU 129 HB2 0.08 0.10 0.11 -0.04 1.64 1.89 1hv4A1 LEU 129 HB3 0.03 -0.05 0.02 -0.04 1.64 1.59 1hv4A1 LEU 129 HG 0.27 0.26 0.09 -0.04 1.64 2.22 1hv4A1 LEU 129 HD13 0.21 -0.04 -0.03 -0.04 0.93 1.03 1hv4A1 LEU 129 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1hv4A1 CYS 130 H -0.01 0.53 -0.16 -0.55 8.50 8.31 1hv4A1 CYS 130 HA -0.06 0.01 0.39 -0.75 4.58 4.16 1hv4A1 CYS 130 HB2 -0.00 0.16 0.15 -0.04 2.97 3.23 1hv4A1 CYS 130 HB3 -0.03 0.03 -0.02 -0.04 2.97 2.91 1hv4A1 ALA 131 H -0.10 0.46 -0.36 -0.55 8.40 7.86 1hv4A1 ALA 131 HA -0.11 -0.00 0.35 -0.75 4.34 3.83 1hv4A1 ALA 131 HB3 -0.12 0.06 0.10 -0.04 1.41 1.40 1hv4A1 VAL 132 H -0.35 0.61 -0.06 -0.55 8.24 7.89 1hv4A1 VAL 132 HA -0.28 -0.01 0.37 -0.75 4.13 3.45 1hv4A1 VAL 132 HB -0.37 0.04 0.17 -0.04 2.12 1.92 1hv4A1 VAL 132 HG13 -0.21 -0.01 -0.19 -0.04 0.97 0.52 1hv4A1 VAL 132 HG23 -0.79 0.03 -0.02 -0.04 0.95 0.13 1hv4A1 GLY 133 H -0.20 0.77 -0.03 -0.55 8.43 8.42 1hv4A1 GLY 133 HA2 -0.62 -0.03 0.27 -0.51 4.01 3.12 1hv4A1 GLY 133 HA3 -0.30 0.04 0.24 -0.51 4.01 3.48 1hv4A1 THR 134 H -0.21 0.53 -0.51 -0.55 8.28 7.53 1hv4A1 THR 134 HA -0.20 -0.01 0.37 -0.75 4.39 3.80 1hv4A1 THR 134 HB -0.14 0.18 0.23 -0.04 4.32 4.55 1hv4A1 THR 134 HG23 -0.10 -0.03 -0.14 -0.04 1.22 0.90 1hv4A1 VAL 135 H -0.20 0.57 0.02 -0.55 8.24 8.09 1hv4A1 VAL 135 HA -0.17 -0.04 0.35 -0.75 4.13 3.52 1hv4A1 VAL 135 HB -0.18 0.17 0.10 -0.04 2.12 2.17 1hv4A1 VAL 135 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.56 1hv4A1 VAL 135 HG23 -0.12 -0.01 -0.01 -0.04 0.95 0.77 1hv4A1 LEU 136 H -0.34 0.60 -0.29 -0.55 8.37 7.79 1hv4A1 LEU 136 HA -0.19 -0.01 0.37 -0.75 4.35 3.77 1hv4A1 LEU 136 HB2 -0.60 0.07 -0.02 -0.04 1.64 1.05 1hv4A1 LEU 136 HB3 -0.30 -0.03 0.00 -0.04 1.64 1.27 1hv4A1 LEU 136 HG -0.18 -0.05 -0.11 -0.04 1.64 1.25 1hv4A1 LEU 136 HD13 -0.14 -0.00 -0.22 -0.04 0.93 0.53 1hv4A1 LEU 136 HD23 -0.20 0.04 -0.16 -0.04 0.89 0.53 1hv4A1 THR 137 H -0.38 0.22 -0.32 -0.55 8.28 7.25 1hv4A1 THR 137 HA -0.30 0.16 0.77 -0.75 4.39 4.26 1hv4A1 THR 137 HB 0.17 -0.04 0.08 -0.04 4.32 4.49 1hv4A1 THR 137 HG23 -0.31 -0.01 -0.14 -0.04 1.22 0.72 1hv4A1 ALA 138 H -0.32 0.47 0.20 -0.55 8.40 8.21 1hv4A1 ALA 138 HA -0.20 -0.03 0.19 -0.75 4.34 3.54 1hv4A1 ALA 138 HB3 -0.16 -0.01 -0.24 -0.04 1.41 0.96 1hv4A1 LYS 139 H -0.44 0.17 -0.71 -0.55 8.42 6.89 1hv4A1 LYS 139 HA -0.14 -0.01 0.32 -0.75 4.32 3.74 1hv4A1 LYS 139 HB2 -0.24 0.01 0.04 -0.04 1.87 1.64 1hv4A1 LYS 139 HB3 -0.32 0.06 0.01 -0.04 1.79 1.50 1hv4A1 LYS 139 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 1hv4A1 LYS 139 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 1hv4A1 LYS 139 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1hv4A1 LYS 139 HD3 -0.06 0.03 0.07 -0.04 1.68 1.67 1hv4A1 LYS 139 HE2 -0.11 0.06 -0.10 -0.04 2.99 2.80 1hv4A1 LYS 139 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1hv4A1 TYR 140 H -0.70 0.32 -0.61 -0.55 8.29 6.75 1hv4A1 TYR 140 HA -0.02 0.04 0.41 -0.75 4.56 4.24 1hv4A1 TYR 140 HB2 -0.03 -0.05 -0.00 -0.04 3.06 2.94 1hv4A1 TYR 140 HB3 -0.02 -0.05 0.10 -0.04 2.98 2.97 1hv4A1 TYR 140 HD2 -0.03 -0.07 -0.11 -0.04 7.15 6.90 1hv4A1 TYR 140 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1hv4A1 ARG 141 H -0.04 0.80 -0.52 -0.55 8.46 8.14 1hv4A1 ARG 141 HA 0.01 0.11 0.50 -0.75 4.34 4.20 1hv4A1 ARG 141 HB2 -0.04 -0.01 -0.11 -0.04 1.90 1.70 1hv4A1 ARG 141 HB3 -0.04 -0.07 0.02 -0.04 1.80 1.68 1hv4A1 ARG 141 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1hv4A1 ARG 141 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.67 1hv4A1 ARG 141 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.10 1hv4A1 ARG 141 HD3 0.04 0.45 -0.07 -0.04 3.22 3.61