============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 5 1.040 -11.410 4.468 0.322 -99.200 -91.000 TRP6 5 1.020 -11.187 6.814 0.456 -99.200 -91.000 TRP 37 1.040 -13.159 -2.390 3.299 -99.200 -91.000 TRP6 37 1.020 -11.808 -3.208 5.059 -99.200 -91.000 HIS 42 0.900 -8.386 9.104 9.488 -99.200 -91.000 PHE 52 1.000 -11.743 15.772 -0.662 -99.200 -91.000 HIS 57 0.900 -1.045 3.644 3.623 -99.200 -91.000 TYR 104 0.840 -9.857 5.751 -35.703 -99.200 -91.000 HIS 118 0.900 -13.288 9.429 -28.203 -99.200 -91.000 TYR 125 0.840 -13.550 9.735 -46.362 -99.200 -91.000 HIS 135 0.900 -7.804 9.398 -56.111 -99.200 -91.000 HIS 153 0.900 -14.767 16.826 -42.650 -99.200 -91.000 TYR 180 0.840 -25.595 30.703 -54.723 -99.200 -91.000 HIS 185 0.900 -33.035 29.169 -51.957 -99.200 -91.000 PHE 192 1.000 -26.830 18.573 -52.846 -99.200 -91.000 HIS 201 0.900 -22.408 42.215 -53.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3b4vG1 GLY 9 HA2 0.20 -0.18 -0.07 -0.51 4.01 3.46 3b4vG1 GLY 9 HA3 0.10 -0.05 -0.14 -0.51 4.01 3.42 3b4vG1 GLY 10 H 0.57 0.00 0.00 -0.55 8.43 8.46 3b4vG1 GLY 10 HA2 -0.09 0.11 0.44 -0.51 4.01 3.95 3b4vG1 GLY 10 HA3 -0.35 0.08 0.43 -0.51 4.01 3.66 3b4vG1 VAL 11 H -0.63 0.45 0.27 -0.55 8.24 7.78 3b4vG1 VAL 11 HA -0.16 0.19 1.04 -0.75 4.13 4.44 3b4vG1 VAL 11 HB 0.03 -0.01 0.05 -0.04 2.12 2.14 3b4vG1 VAL 11 HG13 -0.83 -0.00 -0.14 -0.04 0.97 -0.04 3b4vG1 VAL 11 HG23 -0.10 -0.02 -0.10 -0.04 0.95 0.68 3b4vG1 CYS 12 H -0.19 0.83 0.37 -0.55 8.50 8.97 3b4vG1 CYS 12 HA 0.21 0.28 1.11 -0.75 4.58 5.42 3b4vG1 CYS 12 HB2 0.24 -0.02 -0.01 -0.04 2.97 3.14 3b4vG1 CYS 12 HB3 0.02 -0.13 0.23 -0.04 2.97 3.05 3b4vG1 TRP 13 H 0.35 0.90 0.37 -0.55 7.97 9.05 3b4vG1 TRP 13 HA 0.00 0.08 0.81 -0.75 4.62 4.76 3b4vG1 TRP 13 HB2 0.00 -0.00 -0.17 -0.04 3.23 3.02 3b4vG1 TRP 13 HB3 -0.01 -0.02 -0.12 -0.04 3.23 3.04 3b4vG1 TRP 13 HD1 -0.10 0.12 -0.28 -0.04 7.22 6.92 3b4vG1 TRP 13 HE1 -0.17 0.01 -0.16 -0.04 10.20 9.84 3b4vG1 TRP 13 HE3 -0.04 -0.09 -0.64 -0.04 7.59 6.77 3b4vG1 TRP 13 HZ2 -0.09 0.00 -0.14 -0.04 7.44 7.18 3b4vG1 TRP 13 HZ3 -0.12 0.07 -0.42 -0.04 7.13 6.61 3b4vG1 TRP 13 HH2 -0.14 0.15 -0.11 -0.04 7.19 7.05 3b4vG1 LEU 14 H 0.27 0.57 0.31 -0.55 8.37 8.97 3b4vG1 LEU 14 HA 0.13 0.23 0.97 -0.75 4.35 4.92 3b4vG1 LEU 14 HB2 0.08 -0.01 0.01 -0.04 1.64 1.69 3b4vG1 LEU 14 HB3 0.11 -0.09 0.09 -0.04 1.64 1.70 3b4vG1 LEU 14 HG 0.07 0.16 -0.05 -0.04 1.64 1.78 3b4vG1 LEU 14 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 3b4vG1 LEU 14 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 3b4vG1 GLN 15 H 0.09 0.78 0.22 -0.55 8.47 9.01 3b4vG1 GLN 15 HA 0.04 0.04 0.51 -0.75 4.36 4.20 3b4vG1 GLN 15 HB2 0.04 0.07 0.15 -0.04 2.15 2.36 3b4vG1 GLN 15 HB3 0.02 -0.04 -0.12 -0.04 2.02 1.84 3b4vG1 GLN 15 HG2 0.01 -0.04 -0.31 -0.04 2.40 2.02 3b4vG1 GLN 15 HG3 0.07 -0.00 -0.25 -0.04 2.39 2.16 3b4vG1 GLN 15 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 3b4vG1 GLN 15 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 3b4vG1 GLN 16 H 0.03 0.28 0.20 -0.55 8.47 8.43 3b4vG1 GLN 16 HA 0.04 0.18 0.60 -0.75 4.36 4.43 3b4vG1 GLN 16 HB2 0.05 -0.01 0.14 -0.04 2.15 2.30 3b4vG1 GLN 16 HB3 0.03 -0.09 0.17 -0.04 2.02 2.09 3b4vG1 GLN 16 HG2 0.04 -0.02 -0.02 -0.04 2.40 2.36 3b4vG1 GLN 16 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 3b4vG1 GLN 16 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.90 3b4vG1 GLN 16 HE22 0.04 0.04 -0.03 -0.04 7.69 7.70 3b4vG1 GLY 17 H 0.01 0.01 0.19 -0.55 8.43 8.09 3b4vG1 GLY 17 HA2 0.01 0.16 0.32 -0.51 4.01 3.98 3b4vG1 GLY 17 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 3b4vG1 GLN 18 H 0.00 0.13 0.19 -0.55 8.47 8.25 3b4vG1 GLN 18 HA 0.01 0.22 0.59 -0.75 4.36 4.43 3b4vG1 GLN 18 HB2 0.01 0.01 0.15 -0.04 2.15 2.27 3b4vG1 GLN 18 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 3b4vG1 GLN 18 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 3b4vG1 GLN 18 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 3b4vG1 GLN 18 HE21 0.01 0.01 0.00 -0.04 6.97 6.96 3b4vG1 GLN 18 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 3b4vG1 GLU 19 H -0.01 -0.01 -0.04 -0.55 8.60 8.00 3b4vG1 GLU 19 HA -0.01 0.21 0.63 -0.75 4.29 4.37 3b4vG1 ALA 20 H -0.01 0.01 -0.93 -0.55 8.40 6.93 3b4vG1 ALA 20 HA -0.00 0.01 0.09 -0.75 4.34 3.69 3b4vG1 ALA 20 HB3 -0.00 0.06 -0.16 -0.04 1.41 1.26 3b4vG1 THR 21 H -0.03 -0.10 -0.07 -0.55 8.28 7.53 3b4vG1 THR 21 HA -0.11 0.24 0.75 -0.75 4.39 4.51 3b4vG1 THR 21 HB -0.10 0.11 -0.07 -0.04 4.32 4.22 3b4vG1 THR 21 HG23 -0.07 0.03 -0.05 -0.04 1.22 1.08 3b4vG1 CYS 22 H -0.26 0.23 0.05 -0.55 8.50 7.98 3b4vG1 CYS 22 HA -0.02 0.18 0.66 -0.75 4.58 4.65 3b4vG1 CYS 22 HB2 -0.86 -0.01 0.02 -0.04 2.97 2.08 3b4vG1 CYS 22 HB3 -0.63 -0.03 -0.17 -0.04 2.97 2.10 3b4vG1 SER 23 H 0.11 0.24 0.28 -0.55 8.46 8.54 3b4vG1 SER 23 HA 0.09 0.23 0.83 -0.75 4.49 4.89 3b4vG1 SER 23 HB2 0.15 0.00 -0.00 -0.04 3.95 4.05 3b4vG1 SER 23 HB3 0.06 0.03 -0.09 -0.04 3.93 3.88 3b4vG1 LEU 24 H 0.32 0.18 0.15 -0.55 8.37 8.47 3b4vG1 LEU 24 HA 0.15 0.18 0.86 -0.75 4.35 4.79 3b4vG1 LEU 24 HB2 0.13 -0.02 0.04 -0.04 1.64 1.75 3b4vG1 LEU 24 HB3 0.11 -0.03 0.08 -0.04 1.64 1.76 3b4vG1 LEU 24 HG 0.06 0.07 -0.05 -0.04 1.64 1.69 3b4vG1 LEU 24 HD13 0.11 0.01 -0.08 -0.04 0.93 0.94 3b4vG1 LEU 24 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 3b4vG1 VAL 25 H -0.10 0.18 0.10 -0.55 8.24 7.87 3b4vG1 VAL 25 HA -0.70 0.06 0.46 -0.75 4.13 3.19 3b4vG1 VAL 25 HB -0.28 -0.01 0.05 -0.04 2.12 1.84 3b4vG1 VAL 25 HG13 -0.42 0.02 -0.40 -0.04 0.97 0.13 3b4vG1 VAL 25 HG23 -1.00 -0.00 -0.16 -0.04 0.95 -0.26 3b4vG1 LEU 26 H -0.24 0.58 0.45 -0.55 8.37 8.61 3b4vG1 LEU 26 HA -0.06 0.11 0.81 -0.75 4.35 4.46 3b4vG1 LEU 26 HB2 -0.03 0.12 0.01 -0.04 1.64 1.71 3b4vG1 LEU 26 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 3b4vG1 LEU 26 HG 0.00 -0.02 -0.01 -0.04 1.64 1.57 3b4vG1 LEU 26 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 3b4vG1 LEU 26 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 3b4vG1 GLN 27 H -0.17 0.45 0.31 -0.55 8.47 8.52 3b4vG1 GLN 27 HA -0.09 0.14 0.82 -0.75 4.36 4.47 3b4vG1 THR 28 H -0.09 0.15 0.12 -0.55 8.28 7.91 3b4vG1 THR 28 HA -0.14 0.14 0.93 -0.75 4.39 4.57 3b4vG1 THR 28 HB -0.07 0.02 0.10 -0.04 4.32 4.33 3b4vG1 THR 28 HG23 -0.17 -0.00 -0.03 -0.04 1.22 0.98 3b4vG1 ASP 29 H -0.03 0.19 0.10 -0.55 8.40 8.11 3b4vG1 ASP 29 HA 0.02 0.28 0.29 -0.75 4.63 4.46 3b4vG1 ASP 29 HB2 -0.01 -0.10 -0.08 -0.04 2.71 2.49 3b4vG1 ASP 29 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 3b4vG1 VAL 30 H 0.11 0.69 -0.27 -0.55 8.24 8.22 3b4vG1 VAL 30 HA 0.08 0.12 0.77 -0.75 4.13 4.34 3b4vG1 VAL 30 HB 0.10 -0.08 -0.06 -0.04 2.12 2.04 3b4vG1 VAL 30 HG13 0.03 0.07 -0.20 -0.04 0.97 0.83 3b4vG1 VAL 30 HG23 0.16 -0.01 -0.31 -0.04 0.95 0.76 3b4vG1 THR 31 H 0.06 0.12 0.09 -0.55 8.28 8.00 3b4vG1 THR 31 HA 0.15 0.12 0.54 -0.75 4.39 4.45 3b4vG1 THR 31 HB -0.00 0.15 0.12 -0.04 4.32 4.54 3b4vG1 THR 31 HG23 -0.05 -0.10 0.02 -0.04 1.22 1.05 3b4vG1 ARG 32 H -0.81 0.19 0.14 -0.55 8.46 7.43 3b4vG1 ARG 32 HA -1.53 0.15 0.43 -0.75 4.34 2.63 3b4vG1 ARG 32 HB2 -2.04 0.00 0.10 -0.04 1.90 -0.08 3b4vG1 ARG 32 HB3 -0.69 0.02 -0.01 -0.04 1.80 1.08 3b4vG1 ARG 32 HG2 -0.41 0.04 0.00 -0.04 1.67 1.25 3b4vG1 ARG 32 HG3 -0.80 -0.01 -0.01 -0.04 1.67 0.81 3b4vG1 ARG 32 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.16 3b4vG1 ARG 32 HD3 -0.39 -0.05 -0.03 -0.04 3.22 2.72 3b4vG1 ALA 33 H -0.29 0.02 -0.17 -0.55 8.40 7.41 3b4vG1 ALA 33 HA -0.15 0.19 0.33 -0.75 4.34 3.96 3b4vG1 ALA 33 HB3 -0.11 0.01 0.01 -0.04 1.41 1.29 3b4vG1 GLU 34 H -0.10 0.02 -0.28 -0.55 8.60 7.69 3b4vG1 GLU 34 HA -0.03 0.11 0.43 -0.75 4.29 4.05 3b4vG1 GLU 34 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 3b4vG1 GLU 34 HB3 0.01 0.07 -0.10 -0.04 1.99 1.93 3b4vG1 GLU 34 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3b4vG1 GLU 34 HG3 -0.02 -0.07 0.00 -0.04 2.34 2.21 3b4vG1 CYS 35 H -0.05 0.29 -0.29 -0.55 8.50 7.90 3b4vG1 CYS 35 HA 0.06 0.02 0.23 -0.75 4.58 4.13 3b4vG1 CYS 35 HB2 0.23 0.01 -0.04 -0.04 2.97 3.14 3b4vG1 CYS 35 HB3 0.03 0.08 -0.00 -0.04 2.97 3.03 3b4vG1 CYS 36 H -0.05 0.23 -0.52 -0.55 8.50 7.61 3b4vG1 CYS 36 HA 0.02 0.17 0.71 -0.75 4.58 4.73 3b4vG1 CYS 36 HB2 -0.06 0.03 0.03 -0.04 2.97 2.93 3b4vG1 CYS 36 HB3 -0.01 0.05 0.11 -0.04 2.97 3.09 3b4vG1 ALA 37 H -0.02 0.26 -0.30 -0.55 8.40 7.80 3b4vG1 ALA 37 HA -0.02 0.09 0.56 -0.75 4.34 4.21 3b4vG1 ALA 37 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 3b4vG1 SER 38 H 0.01 0.09 -0.25 -0.55 8.46 7.76 3b4vG1 SER 38 HA 0.01 0.03 0.52 -0.75 4.49 4.29 3b4vG1 SER 38 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 3b4vG1 SER 38 HB3 0.02 0.13 0.03 -0.04 3.93 4.07 3b4vG1 GLY 39 H 0.01 0.06 0.12 -0.55 8.43 8.08 3b4vG1 GLY 39 HA2 0.01 0.31 0.54 -0.51 4.01 4.36 3b4vG1 GLY 39 HA3 0.01 -0.06 0.30 -0.51 4.01 3.75 3b4vG1 ASN 40 H 0.02 -0.02 -0.32 -0.55 8.53 7.67 3b4vG1 ASN 40 HA 0.02 0.03 0.43 -0.75 4.76 4.49 3b4vG1 ASN 40 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 3b4vG1 ASN 40 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 3b4vG1 ASN 40 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 3b4vG1 ASN 40 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 3b4vG1 ILE 41 H 0.02 0.09 0.19 -0.55 8.25 8.01 3b4vG1 ILE 41 HA 0.02 0.20 0.40 -0.75 4.18 4.05 3b4vG1 ILE 41 HB 0.02 0.00 0.02 -0.04 1.89 1.89 3b4vG1 ILE 41 HG12 0.02 0.04 -0.21 -0.04 1.49 1.30 3b4vG1 ILE 41 HG13 0.02 0.07 -0.03 -0.04 1.21 1.23 3b4vG1 ILE 41 HG23 0.02 -0.02 0.09 -0.04 0.93 0.98 3b4vG1 ILE 41 HD13 0.02 -0.01 -0.35 -0.04 0.88 0.50 3b4vG1 ASP 42 H 0.03 0.03 0.02 -0.55 8.40 7.94 3b4vG1 ASP 42 HA 0.04 0.28 0.75 -0.75 4.63 4.95 3b4vG1 ASP 42 HB2 0.04 0.02 0.27 -0.04 2.71 3.00 3b4vG1 ASP 42 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 3b4vG1 THR 43 H 0.06 0.21 -0.56 -0.55 8.28 7.43 3b4vG1 THR 43 HA 0.10 0.18 0.93 -0.75 4.39 4.85 3b4vG1 THR 43 HB 0.06 -0.13 0.02 -0.04 4.32 4.23 3b4vG1 THR 43 HG23 0.06 0.07 -0.04 -0.04 1.22 1.28 3b4vG1 ALA 44 H 0.19 0.60 0.31 -0.55 8.40 8.96 3b4vG1 ALA 44 HA 0.17 0.19 0.93 -0.75 4.34 4.88 3b4vG1 ALA 44 HB3 0.13 -0.02 -0.32 -0.04 1.41 1.16 3b4vG1 TRP 45 H 0.31 0.81 0.32 -0.55 7.97 8.86 3b4vG1 TRP 45 HA 0.22 0.27 1.13 -0.75 4.62 5.48 3b4vG1 TRP 45 HB2 0.07 0.01 -0.11 -0.04 3.23 3.16 3b4vG1 TRP 45 HB3 0.07 0.02 0.03 -0.04 3.23 3.31 3b4vG1 TRP 45 HD1 0.05 -0.01 -0.25 -0.04 7.22 6.97 3b4vG1 TRP 45 HE1 0.02 0.40 -0.40 -0.04 10.20 10.18 3b4vG1 TRP 45 HE3 0.05 0.04 -0.23 -0.04 7.59 7.42 3b4vG1 TRP 45 HZ2 0.02 -0.17 0.08 -0.04 7.44 7.33 3b4vG1 TRP 45 HZ3 0.03 0.00 -0.09 -0.04 7.13 7.02 3b4vG1 TRP 45 HH2 0.02 0.03 -0.00 -0.04 7.19 7.20 3b4vG1 SER 46 H -1.08 0.46 0.34 -0.55 8.46 7.63 3b4vG1 SER 46 HA -0.22 0.19 1.00 -0.75 4.49 4.71 3b4vG1 SER 46 HB2 -0.05 -0.02 -0.23 -0.04 3.95 3.61 3b4vG1 SER 46 HB3 0.13 -0.01 0.05 -0.04 3.93 4.06 3b4vG1 ASN 47 H -0.25 0.22 0.21 -0.55 8.53 8.17 3b4vG1 ASN 47 HA -0.61 0.06 0.45 -0.75 4.76 3.91 3b4vG1 ASN 47 HB2 -0.03 0.02 0.13 -0.04 2.88 2.96 3b4vG1 ASN 47 HB3 -0.08 0.02 0.09 -0.04 2.79 2.78 3b4vG1 ASN 47 HD21 0.05 -0.01 0.00 -0.04 7.03 7.04 3b4vG1 ASN 47 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 3b4vG1 LEU 48 H -0.14 0.06 -0.03 -0.55 8.37 7.71 3b4vG1 LEU 48 HA -0.11 0.14 0.51 -0.75 4.35 4.13 3b4vG1 THR 49 H -0.19 0.19 0.20 -0.55 8.28 7.93 3b4vG1 THR 49 HA -0.05 0.15 0.92 -0.75 4.39 4.65 3b4vG1 THR 49 HB -0.10 -0.02 0.06 -0.04 4.32 4.22 3b4vG1 THR 49 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 3b4vG1 HIS 50 H 0.05 0.22 0.16 -0.55 8.41 8.29 3b4vG1 HIS 50 HA -0.00 0.20 0.61 -0.75 4.63 4.68 3b4vG1 HIS 50 HB2 0.00 -0.10 -0.18 -0.04 3.26 2.94 3b4vG1 HIS 50 HB3 0.00 0.03 -0.02 -0.04 3.20 3.17 3b4vG1 HIS 50 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 3b4vG1 HIS 50 HE1 0.01 0.01 -0.16 -0.04 7.75 7.57 3b4vG1 PRO 51 HA 0.01 0.10 0.50 -0.51 4.44 4.54 3b4vG1 PRO 51 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 3b4vG1 PRO 51 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 3b4vG1 PRO 51 HG2 0.05 -0.01 0.06 -0.04 2.03 2.08 3b4vG1 PRO 51 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 3b4vG1 PRO 51 HD2 0.13 0.09 0.20 -0.04 3.68 4.06 3b4vG1 PRO 51 HD3 0.03 0.19 0.13 -0.04 3.65 3.96 3b4vG1 GLY 52 H 0.00 0.15 0.19 -0.55 8.43 8.22 3b4vG1 GLY 52 HA2 -0.00 0.09 0.37 -0.51 4.01 3.96 3b4vG1 GLY 52 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 3b4vG1 ASN 53 H 0.01 0.17 0.19 -0.55 8.53 8.35 3b4vG1 ASN 53 HA -0.01 0.11 0.58 -0.75 4.76 4.68 3b4vG1 ASN 53 HB2 0.07 0.01 0.16 -0.04 2.88 3.07 3b4vG1 ASN 53 HB3 0.03 0.04 0.12 -0.04 2.79 2.95 3b4vG1 ASN 53 HD21 0.03 0.03 0.02 -0.04 7.03 7.07 3b4vG1 ASN 53 HD22 0.04 0.03 0.04 -0.04 7.74 7.80 3b4vG1 LYS 54 H 0.02 0.43 -0.28 -0.55 8.42 8.03 3b4vG1 LYS 54 HA -0.01 0.02 0.40 -0.75 4.32 3.98 3b4vG1 LYS 54 HB2 0.05 0.37 0.03 -0.04 1.87 2.28 3b4vG1 LYS 54 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.65 3b4vG1 LYS 54 HG2 0.01 -0.08 -0.00 -0.04 1.46 1.35 3b4vG1 LYS 54 HG3 0.02 0.03 0.01 -0.04 1.46 1.49 3b4vG1 LYS 54 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.62 3b4vG1 LYS 54 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.59 3b4vG1 LYS 54 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3b4vG1 LYS 54 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3b4vG1 ILE 55 H 0.02 0.35 -0.35 -0.55 8.25 7.72 3b4vG1 ILE 55 HA 0.10 0.07 0.46 -0.75 4.18 4.05 3b4vG1 ILE 55 HB 0.06 0.04 0.12 -0.04 1.89 2.06 3b4vG1 ILE 55 HG12 -0.12 0.01 -0.03 -0.04 1.49 1.31 3b4vG1 ILE 55 HG13 -0.02 -0.02 -0.18 -0.04 1.21 0.96 3b4vG1 ILE 55 HG23 -0.09 0.07 -0.01 -0.04 0.93 0.85 3b4vG1 ILE 55 HD13 0.32 -0.02 0.02 -0.04 0.88 1.16 3b4vG1 ASN 56 H -0.10 0.12 -0.23 -0.55 8.53 7.77 3b4vG1 ASN 56 HA -0.35 0.05 0.52 -0.75 4.76 4.23 3b4vG1 ASN 56 HB2 -0.09 0.18 0.18 -0.04 2.88 3.11 3b4vG1 ASN 56 HB3 -0.36 0.01 0.06 -0.04 2.79 2.46 3b4vG1 ASN 56 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 3b4vG1 ASN 56 HD22 -0.01 0.03 0.05 -0.04 7.74 7.76 3b4vG1 LEU 57 H -0.12 0.46 -0.10 -0.55 8.37 8.06 3b4vG1 LEU 57 HA 0.08 0.01 0.44 -0.75 4.35 4.12 3b4vG1 LEU 57 HB2 0.07 -0.02 0.09 -0.04 1.64 1.73 3b4vG1 LEU 57 HB3 -0.03 0.16 0.13 -0.04 1.64 1.85 3b4vG1 LEU 57 HG 0.02 0.02 -0.20 -0.04 1.64 1.43 3b4vG1 LEU 57 HD13 0.17 -0.01 0.02 -0.04 0.93 1.07 3b4vG1 LEU 57 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3b4vG1 LEU 58 H -0.09 0.52 -0.20 -0.55 8.37 8.06 3b4vG1 LEU 58 HA -0.08 0.02 0.36 -0.75 4.35 3.89 3b4vG1 LEU 58 HB2 -0.11 0.05 0.07 -0.04 1.64 1.61 3b4vG1 LEU 58 HB3 0.09 0.15 0.01 -0.04 1.64 1.85 3b4vG1 LEU 58 HG -0.08 -0.13 -0.32 -0.04 1.64 1.06 3b4vG1 LEU 58 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.71 3b4vG1 LEU 58 HD23 0.14 -0.00 -0.13 -0.04 0.89 0.86 3b4vG1 GLY 59 H -0.04 0.38 -0.37 -0.55 8.43 7.85 3b4vG1 GLY 59 HA2 -0.16 0.10 0.50 -0.51 4.01 3.93 3b4vG1 GLY 59 HA3 0.11 0.10 0.32 -0.51 4.01 4.03 3b4vG1 PHE 60 H -0.44 0.52 0.08 -0.55 8.34 7.95 3b4vG1 PHE 60 HA 0.03 0.01 0.38 -0.75 4.62 4.28 3b4vG1 PHE 60 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 3b4vG1 PHE 60 HB3 0.01 -0.05 0.08 -0.04 3.06 3.06 3b4vG1 PHE 60 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.24 3b4vG1 PHE 60 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 3b4vG1 PHE 60 HZ 0.02 -0.05 -0.01 -0.04 7.32 7.24 3b4vG1 LEU 61 H 0.04 0.40 -0.49 -0.55 8.37 7.77 3b4vG1 LEU 61 HA 0.04 0.07 0.39 -0.75 4.35 4.10 3b4vG1 LEU 61 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 3b4vG1 LEU 61 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 3b4vG1 LEU 61 HG 0.08 0.07 -0.02 -0.04 1.64 1.74 3b4vG1 LEU 61 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.80 3b4vG1 LEU 61 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.82 3b4vG1 GLY 62 H -0.03 0.44 -0.44 -0.55 8.43 7.85 3b4vG1 GLY 62 HA2 -0.12 0.03 0.33 -0.51 4.01 3.74 3b4vG1 GLY 62 HA3 -0.07 0.01 0.45 -0.51 4.01 3.89 3b4vG1 LEU 63 H -0.13 0.63 0.04 -0.55 8.37 8.36 3b4vG1 LEU 63 HA -0.15 0.21 0.77 -0.75 4.35 4.42 3b4vG1 LEU 63 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.51 3b4vG1 LEU 63 HB3 -0.05 -0.05 0.12 -0.04 1.64 1.62 3b4vG1 LEU 63 HG -0.05 -0.00 -0.29 -0.04 1.64 1.25 3b4vG1 LEU 63 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 3b4vG1 LEU 63 HD23 -0.05 0.04 -0.20 -0.04 0.89 0.64 3b4vG1 VAL 64 H -0.30 0.14 -0.23 -0.55 8.24 7.30 3b4vG1 VAL 64 HA -0.24 0.06 0.55 -0.75 4.13 3.75 3b4vG1 VAL 64 HB -0.68 -0.03 0.05 -0.04 2.12 1.42 3b4vG1 VAL 64 HG13 -1.17 -0.02 -0.29 -0.04 0.97 -0.55 3b4vG1 VAL 64 HG23 -0.90 0.03 -0.18 -0.04 0.95 -0.15 3b4vG1 HIS 65 H -0.01 0.14 0.14 -0.55 8.41 8.14 3b4vG1 HIS 65 HA -0.13 0.16 0.84 -0.75 4.63 4.75 3b4vG1 HIS 65 HB2 -0.08 -0.10 0.21 -0.04 3.26 3.25 3b4vG1 HIS 65 HB3 -0.06 0.04 0.04 -0.04 3.20 3.18 3b4vG1 HIS 65 HD2 -0.06 0.06 0.01 -0.04 6.97 6.93 3b4vG1 HIS 65 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 3b4vG1 CYS 66 H -0.11 0.24 0.10 -0.55 8.50 8.18 3b4vG1 CYS 66 HA -0.09 0.20 0.76 -0.75 4.58 4.69 3b4vG1 CYS 66 HB2 -0.18 0.03 -0.01 -0.04 2.97 2.77 3b4vG1 CYS 66 HB3 -0.07 0.06 -0.23 -0.04 2.97 2.70 3b4vG1 LEU 67 H 0.09 0.61 0.29 -0.55 8.37 8.82 3b4vG1 LEU 67 HA 0.06 0.22 0.87 -0.75 4.35 4.75 3b4vG1 LEU 67 HB2 0.22 0.01 0.16 -0.04 1.64 1.98 3b4vG1 LEU 67 HB3 0.15 0.10 0.01 -0.04 1.64 1.86 3b4vG1 LEU 67 HG 0.08 0.07 -0.04 -0.04 1.64 1.71 3b4vG1 LEU 67 HD13 0.15 -0.03 -0.04 -0.04 0.93 0.96 3b4vG1 LEU 67 HD23 0.07 0.01 0.02 -0.04 0.89 0.94 3b4vG1 PRO 68 HA 0.08 0.07 0.51 -0.51 4.44 4.58 3b4vG1 PRO 68 HB2 0.04 0.08 -0.10 -0.04 2.28 2.26 3b4vG1 PRO 68 HB3 0.04 0.11 0.11 -0.04 2.02 2.24 3b4vG1 PRO 68 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 3b4vG1 PRO 68 HG3 0.03 0.04 0.02 -0.04 2.03 2.07 3b4vG1 PRO 68 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 3b4vG1 PRO 68 HD3 0.03 0.19 -0.01 -0.04 3.65 3.83 3b4vG1 CYS 69 H 0.08 0.68 0.37 -0.55 8.50 9.09 3b4vG1 CYS 69 HA 0.06 -0.00 0.52 -0.75 4.58 4.40 3b4vG1 CYS 69 HB2 0.06 0.12 0.15 -0.04 2.97 3.25 3b4vG1 CYS 69 HB3 0.03 0.03 0.02 -0.04 2.97 3.01 3b4vG1 LYS 70 H 0.04 0.21 0.06 -0.55 8.42 8.17 3b4vG1 LYS 70 HA 0.02 0.09 0.87 -0.75 4.32 4.55 3b4vG1 LYS 70 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 3b4vG1 LYS 70 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 3b4vG1 LYS 70 HG2 0.02 -0.09 -0.11 -0.04 1.46 1.24 3b4vG1 LYS 70 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 3b4vG1 LYS 70 HD2 0.01 0.08 -0.08 -0.04 1.69 1.66 3b4vG1 LYS 70 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.51 3b4vG1 LYS 70 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3b4vG1 LYS 70 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 3b4vG1 ASP 71 H 0.01 0.11 0.12 -0.55 8.40 8.10 3b4vG1 ASP 71 HA 0.02 0.23 0.81 -0.75 4.63 4.94 3b4vG1 ASP 71 HB2 0.01 -0.04 0.12 -0.04 2.71 2.77 3b4vG1 ASP 71 HB3 0.02 0.08 -0.06 -0.04 2.70 2.70 3b4vG1 SER 72 H 0.01 0.17 0.01 -0.55 8.46 8.11 3b4vG1 SER 72 HA 0.01 0.17 0.54 -0.75 4.49 4.46 3b4vG1 SER 72 HB2 0.01 0.03 -0.01 -0.04 3.95 3.93 3b4vG1 SER 72 HB3 0.01 -0.27 0.19 -0.04 3.93 3.82 3b4vG1 CYS 73 H 0.01 0.10 0.08 -0.55 8.50 8.14 3b4vG1 CYS 73 HA 0.01 0.27 0.67 -0.75 4.58 4.77 3b4vG1 CYS 73 HB2 0.01 -0.02 0.00 -0.04 2.97 2.92 3b4vG1 CYS 73 HB3 0.01 0.01 0.02 -0.04 2.97 2.97 3b4vG1 ASP 74 H 0.00 -0.03 -0.09 -0.55 8.40 7.74 3b4vG1 ASP 74 HA 0.00 0.01 0.55 -0.75 4.63 4.44 3b4vG1 ASP 74 HB2 0.00 -0.00 0.07 -0.04 2.71 2.73 3b4vG1 ASP 74 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 3b4vG1 GLY 75 H 0.00 0.08 0.20 -0.55 8.43 8.16 3b4vG1 GLY 75 HA2 0.00 -0.03 0.30 -0.51 4.01 3.77 3b4vG1 GLY 75 HA3 0.00 0.10 0.40 -0.51 4.01 4.01 3b4vG1 VAL 76 H 0.01 0.16 0.06 -0.55 8.24 7.91 3b4vG1 VAL 76 HA 0.01 0.34 0.86 -0.75 4.13 4.59 3b4vG1 VAL 76 HB 0.01 -0.04 -0.07 -0.04 2.12 1.98 3b4vG1 VAL 76 HG13 0.01 0.03 -0.34 -0.04 0.97 0.63 3b4vG1 VAL 76 HG23 0.01 0.04 -0.06 -0.04 0.95 0.89 3b4vG1 GLU 77 H 0.01 0.48 0.07 -0.55 8.60 8.61 3b4vG1 GLU 77 HA 0.01 0.11 0.89 -0.75 4.29 4.54 3b4vG1 GLU 77 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 3b4vG1 GLU 77 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 3b4vG1 GLU 77 HG2 0.00 -0.02 -0.44 -0.04 2.34 1.85 3b4vG1 GLU 77 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.23 3b4vG1 CYS 78 H 0.01 0.18 0.01 -0.55 8.50 8.15 3b4vG1 CYS 78 HA 0.01 0.09 0.45 -0.75 4.58 4.37 3b4vG1 CYS 78 HB2 0.01 0.19 -0.16 -0.04 2.97 2.97 3b4vG1 CYS 78 HB3 0.01 -0.01 -0.28 -0.04 2.97 2.65 3b4vG1 GLY 79 H 0.01 -0.02 -0.09 -0.55 8.43 7.78 3b4vG1 GLY 79 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 3b4vG1 GLY 79 HA3 0.01 0.24 0.71 -0.51 4.01 4.46 3b4vG1 PRO 80 HA 0.00 0.02 0.47 -0.51 4.44 4.42 3b4vG1 PRO 80 HB2 0.00 0.06 0.05 -0.04 2.28 2.34 3b4vG1 PRO 80 HB3 0.00 0.01 0.09 -0.04 2.02 2.07 3b4vG1 PRO 80 HG2 0.00 0.06 0.10 -0.04 2.03 2.16 3b4vG1 PRO 80 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 3b4vG1 PRO 80 HD2 0.00 0.18 0.19 -0.04 3.68 4.01 3b4vG1 PRO 80 HD3 0.00 0.08 0.24 -0.04 3.65 3.92 3b4vG1 GLY 81 H 0.00 0.14 0.20 -0.55 8.43 8.23 3b4vG1 GLY 81 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 3b4vG1 GLY 81 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 3b4vG1 LYS 82 H 0.00 0.27 -0.51 -0.55 8.42 7.63 3b4vG1 LYS 82 HA 0.01 0.04 0.91 -0.75 4.32 4.53 3b4vG1 LYS 82 HB2 0.01 0.03 -0.42 -0.04 1.87 1.45 3b4vG1 LYS 82 HB3 0.01 -0.01 -0.26 -0.04 1.79 1.49 3b4vG1 LYS 82 HG2 0.01 -0.04 -0.29 -0.04 1.46 1.10 3b4vG1 LYS 82 HG3 0.01 0.02 -0.41 -0.04 1.46 1.03 3b4vG1 LYS 82 HD2 0.01 0.01 -0.10 -0.04 1.69 1.57 3b4vG1 LYS 82 HD3 0.01 0.03 -0.11 -0.04 1.68 1.57 3b4vG1 LYS 82 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 3b4vG1 LYS 82 HE3 0.01 -0.00 -0.12 -0.04 2.99 2.84 3b4vG1 ALA 83 H 0.01 0.77 0.24 -0.55 8.40 8.87 3b4vG1 ALA 83 HA 0.01 0.10 0.80 -0.75 4.34 4.50 3b4vG1 ALA 83 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 3b4vG1 CYS 84 H 0.01 0.13 0.15 -0.55 8.50 8.24 3b4vG1 CYS 84 HA 0.01 0.36 0.89 -0.75 4.58 5.09 3b4vG1 CYS 84 HB2 0.01 -0.03 -0.08 -0.04 2.97 2.83 3b4vG1 CYS 84 HB3 0.01 -0.03 0.08 -0.04 2.97 2.99 3b4vG1 ARG 85 H 0.01 0.64 0.32 -0.55 8.46 8.87 3b4vG1 ARG 85 HA 0.01 0.07 0.53 -0.75 4.34 4.19 3b4vG1 ARG 85 HB2 0.01 0.01 -0.11 -0.04 1.90 1.77 3b4vG1 ARG 85 HB3 0.01 0.06 -0.06 -0.04 1.80 1.76 3b4vG1 ARG 85 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 3b4vG1 ARG 85 HG3 0.01 0.22 0.09 -0.04 1.67 1.94 3b4vG1 ARG 85 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.11 3b4vG1 ARG 85 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 3b4vG1 MET 86 H 0.01 0.14 0.05 -0.55 8.47 8.12 3b4vG1 MET 86 HA 0.01 0.21 0.24 -0.75 4.52 4.22 3b4vG1 MET 86 HB2 0.01 -0.00 0.19 -0.04 2.15 2.30 3b4vG1 MET 86 HB3 0.01 0.10 0.17 -0.04 2.03 2.27 3b4vG1 MET 86 HG2 0.01 -0.07 0.06 -0.04 2.63 2.59 3b4vG1 MET 86 HG3 0.01 0.03 0.07 -0.04 2.56 2.62 3b4vG1 MET 86 HE3 0.01 0.07 0.04 -0.04 2.10 2.18 3b4vG1 PRO 91 HA 0.01 -0.05 -0.09 -0.51 4.44 3.80 3b4vG1 PRO 91 HB2 0.01 0.03 -0.30 -0.04 2.28 1.98 3b4vG1 PRO 91 HB3 0.01 -0.18 -0.36 -0.04 2.02 1.45 3b4vG1 PRO 91 HG2 0.02 0.09 -0.05 -0.04 2.03 2.05 3b4vG1 PRO 91 HG3 0.01 -0.07 -0.41 -0.04 2.03 1.52 3b4vG1 PRO 91 HD2 0.01 0.03 0.03 -0.04 3.68 3.71 3b4vG1 PRO 91 HD3 0.01 0.01 -0.03 -0.04 3.65 3.60 3b4vG1 ARG 92 H 0.01 0.62 0.16 -0.55 8.46 8.69 3b4vG1 ARG 92 HA 0.01 0.16 0.76 -0.75 4.34 4.52 3b4vG1 ARG 92 HB2 0.01 -0.02 -0.00 -0.04 1.90 1.85 3b4vG1 ARG 92 HB3 0.01 0.01 -0.08 -0.04 1.80 1.70 3b4vG1 ARG 92 HG2 0.01 0.10 -0.42 -0.04 1.67 1.32 3b4vG1 ARG 92 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 3b4vG1 ARG 92 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 3b4vG1 ARG 92 HD3 0.02 -0.06 0.09 -0.04 3.22 3.23 3b4vG1 CYS 93 H 0.01 0.18 0.06 -0.55 8.50 8.21 3b4vG1 CYS 93 HA 0.01 0.21 0.73 -0.75 4.58 4.78 3b4vG1 CYS 93 HB2 0.01 -0.03 0.16 -0.04 2.97 3.08 3b4vG1 CYS 93 HB3 0.01 0.06 -0.01 -0.04 2.97 2.99 3b4vG1 GLU 94 H 0.01 0.45 0.23 -0.55 8.60 8.75 3b4vG1 GLU 94 HA 0.01 0.11 0.75 -0.75 4.29 4.41 3b4vG1 GLU 94 HB2 0.01 0.01 -0.01 -0.04 2.09 2.05 3b4vG1 GLU 94 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 3b4vG1 GLU 94 HG2 0.01 0.00 -0.07 -0.04 2.34 2.24 3b4vG1 GLU 94 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 3b4vG1 CYS 95 H 0.01 0.11 0.13 -0.55 8.50 8.21 3b4vG1 CYS 95 HA 0.01 0.11 0.58 -0.75 4.58 4.53 3b4vG1 CYS 95 HB2 0.02 -0.07 0.17 -0.04 2.97 3.05 3b4vG1 CYS 95 HB3 0.01 0.02 0.07 -0.04 2.97 3.03 3b4vG1 ALA 96 H 0.01 0.56 0.26 -0.55 8.40 8.68 3b4vG1 ALA 96 HA 0.00 0.15 0.78 -0.75 4.34 4.52 3b4vG1 ALA 96 HB3 0.00 -0.02 -0.08 -0.04 1.41 1.27 3b4vG1 PRO 97 HA -0.00 0.04 0.48 -0.51 4.44 4.45 3b4vG1 PRO 97 HB2 -0.01 -0.00 -0.19 -0.04 2.28 2.04 3b4vG1 PRO 97 HB3 -0.01 0.11 -0.08 -0.04 2.02 2.00 3b4vG1 PRO 97 HG2 -0.00 -0.04 -0.05 -0.04 2.03 1.89 3b4vG1 PRO 97 HG3 -0.01 0.01 -0.17 -0.04 2.03 1.82 3b4vG1 PRO 97 HD2 0.00 0.14 -0.00 -0.04 3.68 3.78 3b4vG1 PRO 97 HD3 0.00 0.12 -0.23 -0.04 3.65 3.50 3b4vG1 ASP 98 H -0.00 0.15 0.15 -0.55 8.40 8.14 3b4vG1 ASP 98 HA -0.00 0.09 0.60 -0.75 4.63 4.57 3b4vG1 ASP 98 HB2 -0.00 0.07 0.14 -0.04 2.71 2.89 3b4vG1 ASP 98 HB3 -0.00 0.02 0.22 -0.04 2.70 2.90 3b4vG1 CYS 99 H -0.00 0.29 0.13 -0.55 8.50 8.38 3b4vG1 CYS 99 HA -0.01 0.14 0.67 -0.75 4.58 4.63 3b4vG1 CYS 99 HB2 -0.00 0.07 0.08 -0.04 2.97 3.07 3b4vG1 CYS 99 HB3 -0.00 -0.09 0.14 -0.04 2.97 2.98 3b4vG1 SER 100 H -0.00 0.17 -0.48 -0.55 8.46 7.59 3b4vG1 SER 100 HA -0.00 0.12 0.21 -0.75 4.49 4.06 3b4vG1 SER 100 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 3b4vG1 SER 100 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 3b4vG1 GLY 101 H -0.00 0.03 -0.36 -0.55 8.43 7.55 3b4vG1 GLY 101 HA2 0.00 0.24 0.86 -0.51 4.01 4.60 3b4vG1 GLY 101 HA3 -0.00 -0.00 0.25 -0.51 4.01 3.75 3b4vG1 LEU 102 H -0.00 0.23 -0.13 -0.55 8.37 7.93 3b4vG1 LEU 102 HA -0.00 0.21 0.55 -0.75 4.35 4.36 3b4vG1 LEU 102 HB2 -0.00 -0.02 -0.06 -0.04 1.64 1.52 3b4vG1 LEU 102 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 3b4vG1 LEU 102 HG -0.01 -0.18 -0.10 -0.04 1.64 1.31 3b4vG1 LEU 102 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 3b4vG1 LEU 102 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 3b4vG1 PRO 103 HA 0.00 0.11 0.64 -0.51 4.44 4.68 3b4vG1 PRO 103 HB2 0.01 0.00 0.17 -0.04 2.28 2.42 3b4vG1 PRO 103 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 3b4vG1 PRO 103 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 3b4vG1 PRO 103 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 3b4vG1 PRO 103 HD2 0.00 -0.04 0.20 -0.04 3.68 3.80 3b4vG1 PRO 103 HD3 0.00 0.18 0.25 -0.04 3.65 4.03 3b4vG1 ALA 104 H 0.00 0.22 0.23 -0.55 8.40 8.30 3b4vG1 ALA 104 HA 0.01 -0.05 0.44 -0.75 4.34 3.98 3b4vG1 ALA 104 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 3b4vG1 ARG 105 H 0.01 0.06 0.08 -0.55 8.46 8.06 3b4vG1 ARG 105 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 3b4vG1 LEU 106 H 0.01 0.23 -0.79 -0.55 8.37 7.28 3b4vG1 LEU 106 HA 0.01 0.03 0.67 -0.75 4.35 4.31 3b4vG1 LEU 106 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 3b4vG1 LEU 106 HB3 0.02 0.02 -0.00 -0.04 1.64 1.64 3b4vG1 LEU 106 HG 0.01 0.06 0.00 -0.04 1.64 1.67 3b4vG1 LEU 106 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 3b4vG1 LEU 106 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 3b4vG1 GLN 107 H 0.01 0.06 0.25 -0.55 8.47 8.24 3b4vG1 GLN 107 HA 0.03 0.25 0.18 -0.75 4.36 4.06 3b4vG1 GLN 107 HB2 0.02 -0.18 0.04 -0.04 2.15 1.99 3b4vG1 GLN 107 HB3 0.01 -0.00 -0.06 -0.04 2.02 1.94 3b4vG1 GLN 107 HG2 0.01 0.06 0.06 -0.04 2.40 2.48 3b4vG1 GLN 107 HG3 0.01 0.03 0.18 -0.04 2.39 2.57 3b4vG1 GLN 107 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 3b4vG1 GLN 107 HE22 0.01 -0.06 0.06 -0.04 7.69 7.66 3b4vG1 VAL 108 H 0.05 0.40 0.15 -0.55 8.24 8.29 3b4vG1 VAL 108 HA 0.01 0.18 0.83 -0.75 4.13 4.39 3b4vG1 VAL 108 HB -0.02 0.05 -0.05 -0.04 2.12 2.06 3b4vG1 VAL 108 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3b4vG1 VAL 108 HG23 0.01 -0.05 -0.28 -0.04 0.95 0.59 3b4vG1 CYS 109 H -0.12 0.78 0.26 -0.55 8.50 8.87 3b4vG1 CYS 109 HA -0.09 0.05 0.87 -0.75 4.58 4.66 3b4vG1 CYS 109 HB2 -0.34 0.15 -0.34 -0.04 2.97 2.40 3b4vG1 CYS 109 HB3 -1.00 -0.04 0.08 -0.04 2.97 1.97 3b4vG1 GLY 110 H 0.09 0.71 0.29 -0.55 8.43 8.97 3b4vG1 GLY 110 HA2 -0.08 0.14 0.53 -0.51 4.01 4.09 3b4vG1 GLY 110 HA3 0.10 0.03 0.38 -0.51 4.01 4.01 3b4vG1 SER 111 H -0.05 0.60 0.39 -0.55 8.46 8.86 3b4vG1 SER 111 HA -0.02 0.10 0.51 -0.75 4.49 4.32 3b4vG1 SER 111 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 3b4vG1 SER 111 HB3 -0.01 0.09 0.15 -0.04 3.93 4.12 3b4vG1 ASP 112 H 0.02 -0.08 -0.80 -0.55 8.40 6.99 3b4vG1 ASP 112 HA 0.04 0.21 0.69 -0.75 4.63 4.81 3b4vG1 ASP 112 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 3b4vG1 ASP 112 HB3 0.04 0.03 -0.01 -0.04 2.70 2.72 3b4vG1 GLY 113 H -0.05 0.65 -0.10 -0.55 8.43 8.38 3b4vG1 GLY 113 HA2 -0.15 0.07 0.27 -0.51 4.01 3.69 3b4vG1 GLY 113 HA3 -0.07 0.08 0.46 -0.51 4.01 3.96 3b4vG1 ALA 114 H 0.00 -0.01 -0.18 -0.55 8.40 7.67 3b4vG1 ALA 114 HA -0.10 0.20 0.95 -0.75 4.34 4.63 3b4vG1 ALA 114 HB3 -0.17 0.03 -0.04 -0.04 1.41 1.19 3b4vG1 THR 115 H -0.14 0.17 0.18 -0.55 8.28 7.95 3b4vG1 THR 115 HA -0.03 0.18 0.73 -0.75 4.39 4.51 3b4vG1 THR 115 HB -0.10 0.02 0.14 -0.04 4.32 4.34 3b4vG1 THR 115 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 3b4vG1 TYR 116 H 0.12 0.68 0.36 -0.55 8.29 8.90 3b4vG1 TYR 116 HA -0.04 0.17 0.84 -0.75 4.56 4.79 3b4vG1 TYR 116 HB2 -0.05 0.04 0.00 -0.04 3.06 3.01 3b4vG1 TYR 116 HB3 -0.04 -0.11 -0.01 -0.04 2.98 2.78 3b4vG1 TYR 116 HD2 -0.06 0.00 -0.11 -0.04 7.15 6.95 3b4vG1 TYR 116 HE2 -0.08 -0.03 -0.05 -0.04 6.85 6.65 3b4vG1 ARG 117 H 0.07 0.15 0.10 -0.55 8.46 8.24 3b4vG1 ARG 117 HA 0.02 0.10 0.30 -0.75 4.34 4.00 3b4vG1 ARG 117 HB2 0.04 -0.07 0.13 -0.04 1.90 1.95 3b4vG1 ARG 117 HB3 0.02 0.01 -0.04 -0.04 1.80 1.75 3b4vG1 ARG 117 HG2 0.00 0.05 0.04 -0.04 1.67 1.72 3b4vG1 ARG 117 HG3 -0.00 -0.00 0.05 -0.04 1.67 1.67 3b4vG1 ARG 117 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 3b4vG1 ARG 117 HD3 0.01 -0.01 0.04 -0.04 3.22 3.21 3b4vG1 ASP 118 H 0.06 0.10 -0.10 -0.55 8.40 7.91 3b4vG1 ASP 118 HA 0.03 0.57 0.18 -0.75 4.63 4.65 3b4vG1 ASP 118 HB2 0.01 0.20 0.17 -0.04 2.71 3.06 3b4vG1 ASP 118 HB3 0.02 0.11 -0.12 -0.04 2.70 2.66 3b4vG1 GLU 119 H -0.00 0.41 0.10 -0.55 8.60 8.57 3b4vG1 GLU 119 HA -0.05 0.05 0.30 -0.75 4.29 3.84 3b4vG1 GLU 119 HB2 -0.02 0.09 0.11 -0.04 2.09 2.23 3b4vG1 GLU 119 HB3 -0.01 0.01 0.08 -0.04 1.99 2.02 3b4vG1 GLU 119 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 3b4vG1 GLU 119 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.22 3b4vG1 CYS 120 H -0.01 0.10 -0.39 -0.55 8.50 7.65 3b4vG1 CYS 120 HA -0.02 0.11 0.26 -0.75 4.58 4.18 3b4vG1 CYS 120 HB2 -0.00 0.04 -0.00 -0.04 2.97 2.97 3b4vG1 CYS 120 HB3 0.00 -0.07 -0.02 -0.04 2.97 2.85 3b4vG1 GLU 121 H 0.01 0.12 -0.18 -0.55 8.60 8.01 3b4vG1 GLU 121 HA 0.02 0.13 0.44 -0.75 4.29 4.12 3b4vG1 GLU 121 HB2 0.12 -0.05 0.10 -0.04 2.09 2.21 3b4vG1 GLU 121 HB3 0.11 0.07 0.06 -0.04 1.99 2.18 3b4vG1 GLU 121 HG2 0.03 -0.05 0.01 -0.04 2.34 2.28 3b4vG1 GLU 121 HG3 0.05 -0.09 0.05 -0.04 2.34 2.30 3b4vG1 LEU 122 H -0.09 0.33 -0.23 -0.55 8.37 7.84 3b4vG1 LEU 122 HA -0.61 0.02 0.36 -0.75 4.35 3.36 3b4vG1 LEU 122 HB2 -0.48 -0.04 -0.03 -0.04 1.64 1.05 3b4vG1 LEU 122 HB3 -0.20 0.18 0.07 -0.04 1.64 1.65 3b4vG1 LEU 122 HG -0.48 -0.01 -0.16 -0.04 1.64 0.96 3b4vG1 LEU 122 HD13 -0.31 -0.01 -0.30 -0.04 0.93 0.26 3b4vG1 LEU 122 HD23 -0.14 0.01 -0.35 -0.04 0.89 0.36 3b4vG1 ARG 123 H -0.09 0.50 -0.18 -0.55 8.46 8.13 3b4vG1 ARG 123 HA -0.06 0.06 0.39 -0.75 4.34 3.97 3b4vG1 ARG 123 HB2 -0.03 0.18 0.07 -0.04 1.90 2.09 3b4vG1 ARG 123 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 3b4vG1 ARG 123 HG2 -0.05 0.15 0.02 -0.04 1.67 1.75 3b4vG1 ARG 123 HG3 -0.03 -0.07 -0.09 -0.04 1.67 1.44 3b4vG1 ARG 123 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 3b4vG1 ARG 123 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.16 3b4vG1 ALA 124 H -0.03 0.30 -0.32 -0.55 8.40 7.79 3b4vG1 ALA 124 HA -0.00 0.04 0.49 -0.75 4.34 4.12 3b4vG1 ALA 124 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3b4vG1 ALA 125 H -0.03 0.62 0.05 -0.55 8.40 8.49 3b4vG1 ALA 125 HA 0.03 0.03 0.44 -0.75 4.34 4.08 3b4vG1 ALA 125 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3b4vG1 ARG 126 H -0.06 0.47 -0.37 -0.55 8.46 7.95 3b4vG1 ARG 126 HA 0.04 0.15 0.52 -0.75 4.34 4.31 3b4vG1 ARG 126 HB2 -0.05 -0.02 0.05 -0.04 1.90 1.83 3b4vG1 ARG 126 HB3 -0.03 0.11 0.14 -0.04 1.80 1.98 3b4vG1 ARG 126 HG2 -0.00 -0.07 -0.22 -0.04 1.67 1.34 3b4vG1 ARG 126 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 3b4vG1 ARG 126 HD2 -0.01 0.09 -0.01 -0.04 3.22 3.25 3b4vG1 ARG 126 HD3 -0.03 0.26 0.03 -0.04 3.22 3.43 3b4vG1 CYS 127 H 0.00 0.43 -0.13 -0.55 8.50 8.26 3b4vG1 CYS 127 HA 0.01 -0.01 0.35 -0.75 4.58 4.18 3b4vG1 CYS 127 HB2 0.00 -0.01 0.15 -0.04 2.97 3.07 3b4vG1 CYS 127 HB3 0.01 0.19 0.22 -0.04 2.97 3.34 3b4vG1 ARG 128 H 0.06 0.31 -0.59 -0.55 8.46 7.68 3b4vG1 ARG 128 HA 0.04 0.08 0.62 -0.75 4.34 4.33 3b4vG1 ARG 128 HB2 0.11 0.08 0.19 -0.04 1.90 2.23 3b4vG1 ARG 128 HB3 0.08 -0.05 0.15 -0.04 1.80 1.94 3b4vG1 ARG 128 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.62 3b4vG1 ARG 128 HG3 0.04 0.25 0.01 -0.04 1.67 1.93 3b4vG1 ARG 128 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 3b4vG1 ARG 128 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 3b4vG1 GLY 129 H 0.02 0.39 -0.22 -0.55 8.43 8.07 3b4vG1 GLY 129 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 3b4vG1 GLY 129 HA3 -0.08 0.00 0.34 -0.51 4.01 3.76 3b4vG1 HIS 130 H 0.10 0.50 -0.37 -0.55 8.41 8.10 3b4vG1 HIS 130 HA 0.00 0.12 0.82 -0.75 4.63 4.81 3b4vG1 HIS 130 HB2 -0.00 0.25 0.13 -0.04 3.26 3.60 3b4vG1 HIS 130 HB3 -0.00 -0.21 0.13 -0.04 3.20 3.08 3b4vG1 HIS 130 HD2 0.02 -0.09 0.02 -0.04 6.97 6.87 3b4vG1 HIS 130 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.68 3b4vG1 PRO 131 HA 0.01 0.14 0.29 -0.51 4.44 4.38 3b4vG1 PRO 131 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 3b4vG1 PRO 131 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 3b4vG1 PRO 131 HG2 -0.01 -0.00 -0.01 -0.04 2.03 1.97 3b4vG1 PRO 131 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 3b4vG1 PRO 131 HD2 -0.05 0.13 -0.00 -0.04 3.68 3.71 3b4vG1 PRO 131 HD3 -0.05 0.09 -0.30 -0.04 3.65 3.35 3b4vG1 ASP 132 H 0.03 0.06 -0.34 -0.55 8.40 7.61 3b4vG1 ASP 132 HA 0.01 0.17 0.61 -0.75 4.63 4.66 3b4vG1 ASP 132 HB2 0.03 -0.01 -0.03 -0.04 2.71 2.66 3b4vG1 ASP 132 HB3 0.02 -0.00 0.04 -0.04 2.70 2.71 3b4vG1 LEU 133 H 0.04 0.33 -0.32 -0.55 8.37 7.87 3b4vG1 LEU 133 HA -0.01 -0.08 0.33 -0.75 4.35 3.84 3b4vG1 LEU 133 HB2 0.03 -0.02 0.05 -0.04 1.64 1.67 3b4vG1 LEU 133 HB3 -0.03 0.16 0.08 -0.04 1.64 1.82 3b4vG1 LEU 133 HG -0.20 -0.03 -0.20 -0.04 1.64 1.16 3b4vG1 LEU 133 HD13 -0.05 -0.04 0.02 -0.04 0.93 0.82 3b4vG1 LEU 133 HD23 -0.23 0.01 -0.14 -0.04 0.89 0.49 3b4vG1 SER 134 H -0.04 0.08 0.28 -0.55 8.46 8.23 3b4vG1 SER 134 HA -0.07 0.12 0.43 -0.75 4.49 4.22 3b4vG1 SER 134 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 3b4vG1 SER 134 HB3 -0.02 0.17 -0.17 -0.04 3.93 3.86 3b4vG1 VAL 135 H -0.05 0.17 0.07 -0.55 8.24 7.88 3b4vG1 VAL 135 HA -0.08 0.03 0.48 -0.75 4.13 3.81 3b4vG1 VAL 135 HB -0.02 0.03 0.13 -0.04 2.12 2.21 3b4vG1 VAL 135 HG13 -0.02 0.02 -0.26 -0.04 0.97 0.67 3b4vG1 VAL 135 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.81 3b4vG1 MET 136 H -0.11 0.47 0.42 -0.55 8.47 8.70 3b4vG1 MET 136 HA 0.01 0.09 0.55 -0.75 4.52 4.40 3b4vG1 MET 136 HB2 -0.07 -0.11 -0.04 -0.04 2.15 1.89 3b4vG1 MET 136 HB3 -0.29 0.06 -0.04 -0.04 2.03 1.72 3b4vG1 MET 136 HG2 0.17 -0.04 -0.08 -0.04 2.63 2.63 3b4vG1 MET 136 HG3 0.07 0.13 0.15 -0.04 2.56 2.86 3b4vG1 MET 136 HE3 -0.26 0.09 0.02 -0.04 2.10 1.91 3b4vG1 TYR 137 H -0.31 0.34 0.20 -0.55 8.29 7.98 3b4vG1 TYR 137 HA 0.01 0.12 0.19 -0.75 4.56 4.12 3b4vG1 TYR 137 HB2 0.01 0.02 0.11 -0.04 3.06 3.17 3b4vG1 TYR 137 HB3 0.01 0.13 0.10 -0.04 2.98 3.18 3b4vG1 TYR 137 HD2 0.01 0.20 -0.34 -0.04 7.15 6.98 3b4vG1 TYR 137 HE2 -0.02 0.10 -0.23 -0.04 6.85 6.66 3b4vG1 ARG 138 H 0.18 0.20 0.16 -0.55 8.46 8.45 3b4vG1 ARG 138 HA 0.06 0.01 0.59 -0.75 4.34 4.25 3b4vG1 ARG 138 HB2 0.08 0.04 0.10 -0.04 1.90 2.08 3b4vG1 ARG 138 HB3 0.06 -0.00 0.11 -0.04 1.80 1.92 3b4vG1 ARG 138 HG2 0.06 -0.04 0.03 -0.04 1.67 1.69 3b4vG1 ARG 138 HG3 0.05 0.03 0.05 -0.04 1.67 1.75 3b4vG1 ARG 138 HD2 0.03 0.01 0.03 -0.04 3.22 3.24 3b4vG1 ARG 138 HD3 0.03 0.01 0.04 -0.04 3.22 3.25 3b4vG1 GLY 139 H 0.05 0.30 0.28 -0.55 8.43 8.51 3b4vG1 GLY 139 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 3b4vG1 GLY 139 HA3 0.09 0.13 0.60 -0.51 4.01 4.32 3b4vG1 ARG 140 H 0.04 0.05 0.01 -0.55 8.46 8.01 3b4vG1 ARG 140 HA 0.01 0.01 0.28 -0.75 4.34 3.88 3b4vG1 ARG 140 HB2 0.00 -0.00 0.05 -0.04 1.90 1.91 3b4vG1 ARG 140 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 3b4vG1 ARG 140 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.60 3b4vG1 ARG 140 HG3 0.03 0.10 -0.35 -0.04 1.67 1.41 3b4vG1 ARG 140 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 3b4vG1 ARG 140 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 3b4vG1 CYS 141 H -0.02 0.01 0.04 -0.55 8.50 7.98 3b4vG1 CYS 141 HA 0.10 0.11 0.44 -0.75 4.58 4.47 3b4vG1 CYS 141 HB2 -0.04 -0.06 0.04 -0.04 2.97 2.88 3b4vG1 CYS 141 HB3 -0.03 0.12 -0.04 -0.04 2.97 2.97 3b4vG1 ARG 142 H 0.27 0.16 0.17 -0.55 8.46 8.50 3b4vG1 ARG 142 HA 0.06 0.18 0.78 -0.75 4.34 4.60 3b4vG1 ARG 142 HB2 0.05 0.10 0.11 -0.04 1.90 2.12 3b4vG1 ARG 142 HB3 0.06 -0.10 0.12 -0.04 1.80 1.83 3b4vG1 ARG 142 HG2 0.17 0.16 -0.10 -0.04 1.67 1.86 3b4vG1 ARG 142 HG3 0.06 -0.04 -0.15 -0.04 1.67 1.50 3b4vG1 ARG 142 HD2 0.04 -0.07 -0.10 -0.04 3.22 3.05 3b4vG1 ARG 142 HD3 0.07 0.07 -0.45 -0.04 3.22 2.88 3b4vG1 LYS 143 H 0.04 0.15 0.12 -0.55 8.42 8.18 3b4vG1 LYS 143 HA 0.04 0.13 0.83 -0.75 4.32 4.56 3b4vG1 LYS 143 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 3b4vG1 LYS 143 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 3b4vG1 LYS 143 HG2 0.02 -0.04 -0.14 -0.04 1.46 1.26 3b4vG1 LYS 143 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 3b4vG1 LYS 143 HD2 0.02 0.04 -0.08 -0.04 1.69 1.63 3b4vG1 LYS 143 HD3 0.02 0.00 -0.16 -0.04 1.68 1.51 3b4vG1 LYS 143 HE2 0.01 0.03 -0.15 -0.04 2.99 2.83 3b4vG1 LYS 143 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 3b4vG1 SER 144 H 0.04 0.18 -0.24 -0.55 8.46 7.90 3b4vG1 SER 144 HA 0.02 0.19 0.45 -0.75 4.49 4.39 3b4vG1 SER 144 HB2 0.03 0.24 0.04 -0.04 3.95 4.22 3b4vG1 SER 144 HB3 0.05 -0.08 -0.14 -0.04 3.93 3.72 3b4vG1 CYS 145 H -0.01 0.23 0.10 -0.55 8.50 8.28 3b4vG1 CYS 145 HA -0.07 0.14 0.63 -0.75 4.58 4.53 3b4vG1 CYS 145 HB2 -0.02 0.03 0.05 -0.04 2.97 2.99 3b4vG1 CYS 145 HB3 -0.04 0.08 0.04 -0.04 2.97 3.00 3b4vG1 GLU 146 H -0.03 0.03 -0.17 -0.55 8.60 7.88 3b4vG1 GLU 146 HA -0.14 0.12 0.20 -0.75 4.29 3.72 3b4vG1 GLU 146 HB2 -0.08 -0.03 0.08 -0.04 2.09 2.02 3b4vG1 GLU 146 HB3 -0.16 -0.01 -0.03 -0.04 1.99 1.75 3b4vG1 GLU 146 HG2 -0.36 0.05 0.06 -0.04 2.34 2.05 3b4vG1 GLU 146 HG3 -0.13 0.01 0.04 -0.04 2.34 2.21 3b4vG1 HIS 147 H 0.02 0.02 -0.40 -0.55 8.41 7.50 3b4vG1 HIS 147 HA -0.03 0.25 0.88 -0.75 4.63 4.97 3b4vG1 HIS 147 HB2 -0.02 -0.03 -0.05 -0.04 3.26 3.13 3b4vG1 HIS 147 HB3 -0.01 0.01 0.09 -0.04 3.20 3.25 3b4vG1 HIS 147 HD2 -0.01 -0.06 -0.14 -0.04 6.97 6.72 3b4vG1 HIS 147 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.65 3b4vG1 VAL 148 H -0.08 0.26 -0.23 -0.55 8.24 7.64 3b4vG1 VAL 148 HA -0.22 0.11 0.59 -0.75 4.13 3.85 3b4vG1 VAL 148 HB -0.23 0.08 0.11 -0.04 2.12 2.04 3b4vG1 VAL 148 HG13 -0.79 -0.01 -0.27 -0.04 0.97 -0.14 3b4vG1 VAL 148 HG23 -0.38 -0.01 -0.04 -0.04 0.95 0.48 3b4vG1 VAL 149 H -0.11 0.21 0.06 -0.55 8.24 7.84 3b4vG1 VAL 149 HA -0.04 0.18 0.84 -0.75 4.13 4.35 3b4vG1 VAL 149 HB 0.01 -0.07 0.14 -0.04 2.12 2.16 3b4vG1 VAL 149 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3b4vG1 VAL 149 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.72 3b4vG1 CYS 150 H -0.03 0.17 -0.04 -0.55 8.50 8.05 3b4vG1 CYS 150 HA 0.05 0.12 0.52 -0.75 4.58 4.52 3b4vG1 CYS 150 HB2 0.02 0.12 -0.12 -0.04 2.97 2.94 3b4vG1 CYS 150 HB3 0.04 0.05 -0.18 -0.04 2.97 2.84 3b4vG1 PRO 151 HA 0.03 -0.01 0.55 -0.51 4.44 4.50 3b4vG1 PRO 151 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 3b4vG1 PRO 151 HB3 0.03 -0.00 0.10 -0.04 2.02 2.10 3b4vG1 PRO 151 HG2 0.05 0.09 0.10 -0.04 2.03 2.23 3b4vG1 PRO 151 HG3 0.05 -0.02 0.09 -0.04 2.03 2.12 3b4vG1 PRO 151 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 3b4vG1 PRO 151 HD3 0.10 0.17 0.32 -0.04 3.65 4.19 3b4vG1 ARG 152 H 0.02 0.06 0.17 -0.55 8.46 8.17 3b4vG1 ARG 152 HA 0.03 0.09 0.46 -0.75 4.34 4.16 3b4vG1 ARG 152 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 3b4vG1 ARG 152 HB3 0.02 0.02 -0.03 -0.04 1.80 1.77 3b4vG1 ARG 152 HG2 0.02 0.06 0.08 -0.04 1.67 1.78 3b4vG1 ARG 152 HG3 0.01 0.00 0.08 -0.04 1.67 1.73 3b4vG1 ARG 152 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 3b4vG1 ARG 152 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 3b4vG1 PRO 153 HA 0.04 0.05 0.34 -0.51 4.44 4.36 3b4vG1 PRO 153 HB2 0.06 0.03 0.19 -0.04 2.28 2.52 3b4vG1 PRO 153 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 3b4vG1 PRO 153 HG2 0.05 0.01 -0.00 -0.04 2.03 2.04 3b4vG1 PRO 153 HG3 0.03 -0.01 0.02 -0.04 2.03 2.03 3b4vG1 PRO 153 HD2 0.03 0.07 0.08 -0.04 3.68 3.82 3b4vG1 PRO 153 HD3 0.03 0.14 0.40 -0.04 3.65 4.17 3b4vG1 GLN 154 H 0.04 0.57 0.08 -0.55 8.47 8.62 3b4vG1 GLN 154 HA 0.04 0.05 0.57 -0.75 4.36 4.27 3b4vG1 GLN 154 HB2 0.04 0.07 -0.01 -0.04 2.15 2.21 3b4vG1 GLN 154 HB3 0.04 -0.07 -0.04 -0.04 2.02 1.91 3b4vG1 GLN 154 HG2 0.03 -0.09 -0.23 -0.04 2.40 2.06 3b4vG1 GLN 154 HG3 0.03 0.03 -0.14 -0.04 2.39 2.27 3b4vG1 GLN 154 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 3b4vG1 GLN 154 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.57 3b4vG1 SER 155 H 0.02 0.65 0.42 -0.55 8.46 8.99 3b4vG1 SER 155 HA 0.05 0.17 0.92 -0.75 4.49 4.88 3b4vG1 SER 155 HB2 -0.04 -0.04 -0.04 -0.04 3.95 3.79 3b4vG1 SER 155 HB3 0.07 0.10 0.09 -0.04 3.93 4.14 3b4vG1 CYS 156 H 0.01 0.19 0.19 -0.55 8.50 8.34 3b4vG1 CYS 156 HA 0.02 0.46 1.10 -0.75 4.58 5.40 3b4vG1 CYS 156 HB2 -0.07 -0.04 0.02 -0.04 2.97 2.84 3b4vG1 CYS 156 HB3 -0.03 0.00 0.14 -0.04 2.97 3.04 3b4vG1 VAL 157 H 0.07 0.48 0.35 -0.55 8.24 8.59 3b4vG1 VAL 157 HA 0.01 0.34 0.88 -0.75 4.13 4.61 3b4vG1 VAL 157 HB -0.02 0.01 -0.13 -0.04 2.12 1.94 3b4vG1 VAL 157 HG13 -0.04 -0.02 -0.27 -0.04 0.97 0.60 3b4vG1 VAL 157 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 3b4vG1 VAL 158 H 0.02 0.49 0.22 -0.55 8.24 8.43 3b4vG1 VAL 158 HA 0.13 0.40 0.89 -0.75 4.13 4.80 3b4vG1 VAL 158 HB 0.06 -0.05 -0.20 -0.04 2.12 1.88 3b4vG1 VAL 158 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 3b4vG1 VAL 158 HG23 0.02 0.04 0.01 -0.04 0.95 0.98 3b4vG1 ASP 159 H 0.12 0.37 0.13 -0.55 8.40 8.48 3b4vG1 ASP 159 HA -0.02 0.19 0.68 -0.75 4.63 4.73 3b4vG1 ASP 159 HB2 0.01 -0.11 0.20 -0.04 2.71 2.76 3b4vG1 ASP 159 HB3 -0.06 0.12 0.07 -0.04 2.70 2.79 3b4vG1 GLN 160 H 0.00 0.18 0.14 -0.55 8.47 8.24 3b4vG1 GLN 160 HA 0.01 0.14 0.46 -0.75 4.36 4.21 3b4vG1 GLN 160 HB2 0.00 0.05 0.13 -0.04 2.15 2.29 3b4vG1 GLN 160 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 3b4vG1 GLN 160 HG2 0.01 0.06 -0.36 -0.04 2.40 2.08 3b4vG1 GLN 160 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 3b4vG1 GLN 160 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3b4vG1 GLN 160 HE22 0.01 0.04 -0.04 -0.04 7.69 7.65 3b4vG1 THR 161 H 0.04 -0.10 -0.55 -0.55 8.28 7.12 3b4vG1 THR 161 HA 0.02 0.19 0.61 -0.75 4.39 4.46 3b4vG1 THR 161 HB 0.06 -0.10 0.04 -0.04 4.32 4.28 3b4vG1 THR 161 HG23 0.03 0.02 -0.03 -0.04 1.22 1.19 3b4vG1 GLY 162 H 0.04 0.20 -0.23 -0.55 8.43 7.89 3b4vG1 GLY 162 HA2 0.03 0.07 0.26 -0.51 4.01 3.86 3b4vG1 GLY 162 HA3 0.03 0.19 0.72 -0.51 4.01 4.43 3b4vG1 SER 163 H 0.07 -0.10 -0.14 -0.55 8.46 7.75 3b4vG1 SER 163 HA 0.04 0.20 0.79 -0.75 4.49 4.77 3b4vG1 SER 163 HB2 -0.00 0.12 0.07 -0.04 3.95 4.09 3b4vG1 SER 163 HB3 0.03 -0.01 -0.00 -0.04 3.93 3.91 3b4vG1 ALA 164 H 0.05 0.52 0.26 -0.55 8.40 8.68 3b4vG1 ALA 164 HA 0.14 0.31 0.60 -0.75 4.34 4.64 3b4vG1 ALA 164 HB3 0.03 -0.05 -0.13 -0.04 1.41 1.22 3b4vG1 HIS 165 H 0.22 0.65 0.40 -0.55 8.41 9.13 3b4vG1 HIS 165 HA 0.23 0.16 0.92 -0.75 4.63 5.18 3b4vG1 HIS 165 HB2 0.04 -0.04 -0.08 -0.04 3.26 3.15 3b4vG1 HIS 165 HB3 0.06 0.04 -0.03 -0.04 3.20 3.22 3b4vG1 HIS 165 HD2 0.04 0.18 -0.22 -0.04 6.97 6.93 3b4vG1 HIS 165 HE1 0.02 0.01 -0.12 -0.04 7.75 7.61 3b4vG1 CYS 166 H 0.24 0.18 0.12 -0.55 8.50 8.50 3b4vG1 CYS 166 HA 0.09 0.42 1.04 -0.75 4.58 5.38 3b4vG1 CYS 166 HB2 0.22 0.05 0.09 -0.04 2.97 3.29 3b4vG1 CYS 166 HB3 0.11 0.02 -0.02 -0.04 2.97 3.03 3b4vG1 VAL 167 H 0.04 0.61 0.32 -0.55 8.24 8.66 3b4vG1 VAL 167 HA 0.02 0.13 0.77 -0.75 4.13 4.30 3b4vG1 VAL 167 HB -0.01 0.09 -0.11 -0.04 2.12 2.05 3b4vG1 VAL 167 HG13 -0.06 -0.04 -0.33 -0.04 0.97 0.50 3b4vG1 VAL 167 HG23 0.01 -0.02 -0.32 -0.04 0.95 0.58 3b4vG1 VAL 168 H -0.01 0.17 0.10 -0.55 8.24 7.95 3b4vG1 VAL 168 HA -0.01 0.16 1.01 -0.75 4.13 4.53 3b4vG1 VAL 168 HB 0.01 0.05 0.04 -0.04 2.12 2.18 3b4vG1 VAL 168 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 3b4vG1 VAL 168 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 3b4vG1 CYS 169 H -0.12 0.20 0.02 -0.55 8.50 8.05 3b4vG1 CYS 169 HA -0.21 0.04 0.48 -0.75 4.58 4.13 3b4vG1 CYS 169 HB2 -0.82 0.06 -0.09 -0.04 2.97 2.08 3b4vG1 CYS 169 HB3 -0.85 -0.00 0.02 -0.04 2.97 2.09 3b4vG1 ARG 170 H -0.17 0.08 0.08 -0.55 8.46 7.90 3b4vG1 ARG 170 HA -0.02 0.02 0.48 -0.75 4.34 4.07 3b4vG1 ARG 170 HB2 -0.06 -0.02 0.09 -0.04 1.90 1.88 3b4vG1 ARG 170 HB3 -0.04 -0.01 0.12 -0.04 1.80 1.83 3b4vG1 ARG 170 HG2 0.00 -0.06 -0.15 -0.04 1.67 1.42 3b4vG1 ARG 170 HG3 -0.02 -0.03 -0.00 -0.04 1.67 1.58 3b4vG1 ARG 170 HD2 -0.05 -0.10 -0.04 -0.04 3.22 2.99 3b4vG1 ARG 170 HD3 -0.04 -0.00 -0.11 -0.04 3.22 3.02 3b4vG1 ALA 171 H 0.05 0.10 0.20 -0.55 8.40 8.20 3b4vG1 ALA 171 HA 0.23 0.14 0.50 -0.75 4.34 4.46 3b4vG1 ALA 171 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 3b4vG1 ALA 172 H 0.03 -0.06 -0.05 -0.55 8.40 7.78 3b4vG1 ALA 172 HA 0.02 0.11 0.37 -0.75 4.34 4.09 3b4vG1 ALA 172 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 3b4vG1 PRO 173 HA -0.00 0.01 0.48 -0.51 4.44 4.42 3b4vG1 PRO 173 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 3b4vG1 PRO 173 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 3b4vG1 PRO 173 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 3b4vG1 PRO 173 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 3b4vG1 PRO 173 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 3b4vG1 PRO 173 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 3b4vG1 CYS 174 H -0.15 0.06 0.11 -0.55 8.50 7.96 3b4vG1 CYS 174 HA -0.13 0.13 0.56 -0.75 4.58 4.38 3b4vG1 CYS 174 HB2 -1.23 -0.04 0.03 -0.04 2.97 1.69 3b4vG1 CYS 174 HB3 -0.57 0.01 -0.06 -0.04 2.97 2.31 3b4vG1 PRO 175 HA 0.04 0.07 0.38 -0.51 4.44 4.42 3b4vG1 PRO 175 HB2 0.04 -0.03 -0.08 -0.04 2.28 2.17 3b4vG1 PRO 175 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 3b4vG1 PRO 175 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 3b4vG1 PRO 175 HG3 -0.00 0.10 0.04 -0.04 2.03 2.13 3b4vG1 PRO 175 HD2 -0.03 -0.03 0.15 -0.04 3.68 3.74 3b4vG1 PRO 175 HD3 -0.05 0.18 0.20 -0.04 3.65 3.94 3b4vG1 VAL 176 H 0.07 0.14 0.10 -0.55 8.24 8.00 3b4vG1 VAL 176 HA 0.14 0.14 0.73 -0.75 4.13 4.38 3b4vG1 VAL 176 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 3b4vG1 VAL 176 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 3b4vG1 VAL 176 HG23 0.10 0.00 -0.03 -0.04 0.95 0.98 3b4vG1 PRO 177 HA 0.03 -0.05 0.21 -0.51 4.44 4.12 3b4vG1 PRO 177 HB2 0.02 0.06 -0.09 -0.04 2.28 2.22 3b4vG1 PRO 177 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 3b4vG1 PRO 177 HG2 0.03 0.14 0.05 -0.04 2.03 2.22 3b4vG1 PRO 177 HG3 0.07 -0.01 0.04 -0.04 2.03 2.09 3b4vG1 PRO 177 HD2 0.02 0.06 0.11 -0.04 3.68 3.83 3b4vG1 PRO 177 HD3 0.11 0.25 0.27 -0.04 3.65 4.24 3b4vG1 SER 178 H 0.02 0.04 0.15 -0.55 8.46 8.12 3b4vG1 SER 178 HA 0.01 0.14 0.61 -0.75 4.49 4.49 3b4vG1 SER 178 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 3b4vG1 SER 178 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 3b4vG1 SER 179 H 0.01 0.02 0.08 -0.55 8.46 8.02 3b4vG1 SER 179 HA 0.01 0.19 0.78 -0.75 4.49 4.72 3b4vG1 SER 179 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 3b4vG1 SER 179 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 3b4vG1 PRO 180 HA 0.01 0.06 0.41 -0.51 4.44 4.40 3b4vG1 PRO 180 HB2 0.01 0.03 0.04 -0.04 2.28 2.31 3b4vG1 PRO 180 HB3 0.00 -0.01 0.15 -0.04 2.02 2.13 3b4vG1 PRO 180 HG2 0.00 0.03 0.08 -0.04 2.03 2.11 3b4vG1 PRO 180 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 3b4vG1 PRO 180 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 3b4vG1 PRO 180 HD3 0.01 0.21 0.31 -0.04 3.65 4.14 3b4vG1 GLY 181 H 0.01 0.06 0.20 -0.55 8.43 8.15 3b4vG1 GLY 181 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 3b4vG1 GLY 181 HA3 0.01 0.23 0.72 -0.51 4.01 4.46 3b4vG1 GLN 182 H 0.02 0.06 0.02 -0.55 8.47 8.02 3b4vG1 GLN 182 HA 0.02 0.22 0.87 -0.75 4.36 4.72 3b4vG1 GLN 182 HB2 0.03 0.08 0.11 -0.04 2.15 2.33 3b4vG1 GLN 182 HB3 0.04 -0.12 0.20 -0.04 2.02 2.09 3b4vG1 GLN 182 HG2 0.02 0.01 -0.03 -0.04 2.40 2.37 3b4vG1 GLN 182 HG3 0.02 0.11 -0.17 -0.04 2.39 2.30 3b4vG1 GLN 182 HE21 0.02 -0.07 0.02 -0.04 6.97 6.91 3b4vG1 GLN 182 HE22 0.02 0.14 0.00 -0.04 7.69 7.82 3b4vG1 GLU 183 H 0.02 -0.14 -0.02 -0.55 8.60 7.92 3b4vG1 GLU 183 HA 0.02 0.17 0.35 -0.75 4.29 4.07 3b4vG1 GLU 183 HB2 0.02 -0.14 -0.02 -0.04 2.09 1.91 3b4vG1 GLU 183 HB3 0.01 0.07 -0.15 -0.04 1.99 1.87 3b4vG1 GLU 183 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 3b4vG1 GLU 183 HG3 -0.01 0.10 0.05 -0.04 2.34 2.45 3b4vG1 LEU 184 H 0.05 0.66 0.25 -0.55 8.37 8.79 3b4vG1 LEU 184 HA 0.03 0.14 0.84 -0.75 4.35 4.60 3b4vG1 LEU 184 HB2 0.11 -0.07 -0.01 -0.04 1.64 1.62 3b4vG1 LEU 184 HB3 0.05 -0.00 -0.11 -0.04 1.64 1.54 3b4vG1 LEU 184 HG 0.04 0.20 -0.49 -0.04 1.64 1.35 3b4vG1 LEU 184 HD13 0.03 -0.04 -0.22 -0.04 0.93 0.65 3b4vG1 LEU 184 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 3b4vG1 CYS 185 H -0.10 0.65 0.19 -0.55 8.50 8.69 3b4vG1 CYS 185 HA -0.07 0.17 0.98 -0.75 4.58 4.91 3b4vG1 CYS 185 HB2 -0.21 0.07 -0.27 -0.04 2.97 2.51 3b4vG1 CYS 185 HB3 -0.82 0.03 0.09 -0.04 2.97 2.23 3b4vG1 GLY 186 H 0.09 0.48 0.19 -0.55 8.43 8.64 3b4vG1 GLY 186 HA2 0.04 0.18 0.62 -0.51 4.01 4.34 3b4vG1 GLY 186 HA3 0.17 -0.03 0.36 -0.51 4.01 4.00 3b4vG1 ASN 187 H 0.03 0.64 0.18 -0.55 8.53 8.84 3b4vG1 ASN 187 HA 0.00 0.10 0.64 -0.75 4.76 4.75 3b4vG1 ASN 187 HB2 0.02 0.20 0.13 -0.04 2.88 3.18 3b4vG1 ASN 187 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 3b4vG1 ASN 187 HD21 0.01 -0.09 -0.14 -0.04 7.03 6.76 3b4vG1 ASN 187 HD22 0.01 0.35 0.13 -0.04 7.74 8.19 3b4vG1 ASN 188 H 0.06 0.02 -0.18 -0.55 8.53 7.89 3b4vG1 ASN 188 HA 0.02 0.20 0.57 -0.75 4.76 4.80 3b4vG1 ASN 188 HB2 0.04 0.06 0.13 -0.04 2.88 3.07 3b4vG1 ASN 188 HB3 0.06 0.06 0.07 -0.04 2.79 2.94 3b4vG1 ASN 188 HD21 0.36 -0.02 -0.04 -0.04 7.03 7.29 3b4vG1 ASN 188 HD22 0.13 0.09 -0.01 -0.04 7.74 7.91 3b4vG1 ASN 189 H 0.00 0.25 -0.84 -0.55 8.53 7.40 3b4vG1 ASN 189 HA -0.03 0.09 0.18 -0.75 4.76 4.25 3b4vG1 ASN 189 HB2 -0.01 0.17 -0.29 -0.04 2.88 2.72 3b4vG1 ASN 189 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 3b4vG1 ASN 189 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 3b4vG1 ASN 189 HD22 0.00 0.01 -0.10 -0.04 7.74 7.62 3b4vG1 VAL 190 H -0.04 -0.06 -0.40 -0.55 8.24 7.19 3b4vG1 VAL 190 HA -0.16 0.19 0.77 -0.75 4.13 4.18 3b4vG1 VAL 190 HB -0.44 -0.11 -0.05 -0.04 2.12 1.48 3b4vG1 VAL 190 HG13 -0.48 0.03 -0.12 -0.04 0.97 0.36 3b4vG1 VAL 190 HG23 -0.07 0.05 -0.12 -0.04 0.95 0.77 3b4vG1 THR 191 H -0.21 0.20 0.15 -0.55 8.28 7.87 3b4vG1 THR 191 HA -0.12 0.28 0.93 -0.75 4.39 4.73 3b4vG1 THR 191 HB -0.11 0.02 0.17 -0.04 4.32 4.36 3b4vG1 THR 191 HG23 -0.05 -0.00 -0.20 -0.04 1.22 0.92 3b4vG1 TYR 192 H 0.04 0.76 0.33 -0.55 8.29 8.86 3b4vG1 TYR 192 HA -0.03 0.15 0.85 -0.75 4.56 4.76 3b4vG1 TYR 192 HB2 0.00 0.03 0.09 -0.04 3.06 3.14 3b4vG1 TYR 192 HB3 0.05 -0.07 -0.02 -0.04 2.98 2.90 3b4vG1 TYR 192 HD2 0.03 0.01 -0.10 -0.04 7.15 7.04 3b4vG1 TYR 192 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.76 3b4vG1 ILE 193 H -0.13 0.19 0.12 -0.55 8.25 7.88 3b4vG1 ILE 193 HA -0.04 0.04 0.32 -0.75 4.18 3.75 3b4vG1 ILE 193 HB -0.14 0.05 0.07 -0.04 1.89 1.83 3b4vG1 ILE 193 HG12 -0.38 -0.02 0.12 -0.04 1.49 1.17 3b4vG1 ILE 193 HG13 -1.15 -0.03 0.02 -0.04 1.21 0.02 3b4vG1 ILE 193 HG23 -0.09 0.01 -0.03 -0.04 0.93 0.79 3b4vG1 ILE 193 HD13 -0.25 0.02 0.00 -0.04 0.88 0.61 3b4vG1 SER 194 H 0.12 0.08 -0.17 -0.55 8.46 7.95 3b4vG1 SER 194 HA 0.07 0.42 0.32 -0.75 4.49 4.56 3b4vG1 SER 194 HB2 0.10 -0.07 0.20 -0.04 3.95 4.14 3b4vG1 SER 194 HB3 0.13 0.26 -0.00 -0.04 3.93 4.27 3b4vG1 SER 195 H 0.05 0.27 0.15 -0.55 8.46 8.39 3b4vG1 SER 195 HA 0.01 0.10 0.43 -0.75 4.49 4.27 3b4vG1 SER 195 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 3b4vG1 SER 195 HB3 -0.01 0.05 0.07 -0.04 3.93 4.01 3b4vG1 CYS 196 H 0.03 0.15 -0.07 -0.55 8.50 8.06 3b4vG1 CYS 196 HA -0.04 0.10 0.43 -0.75 4.58 4.32 3b4vG1 CYS 196 HB2 -0.03 0.05 0.11 -0.04 2.97 3.06 3b4vG1 CYS 196 HB3 -0.04 -0.01 0.08 -0.04 2.97 2.96 3b4vG1 HIS 197 H 0.15 0.07 -0.32 -0.55 8.41 7.76 3b4vG1 HIS 197 HA 0.04 0.10 0.38 -0.75 4.63 4.40 3b4vG1 HIS 197 HB2 0.09 -0.06 0.13 -0.04 3.26 3.38 3b4vG1 HIS 197 HB3 0.18 0.03 0.03 -0.04 3.20 3.40 3b4vG1 HIS 197 HD2 0.08 0.04 0.03 -0.04 6.97 7.08 3b4vG1 HIS 197 HE1 0.03 0.34 -0.30 -0.04 7.75 7.78 3b4vG1 MET 198 H 0.01 0.43 -0.21 -0.55 8.47 8.16 3b4vG1 MET 198 HA -0.78 0.04 0.44 -0.75 4.52 3.46 3b4vG1 MET 198 HB2 -0.19 0.01 0.05 -0.04 2.15 1.97 3b4vG1 MET 198 HB3 -0.14 0.09 0.09 -0.04 2.03 2.03 3b4vG1 MET 198 HG2 -0.29 -0.03 -0.11 -0.04 2.63 2.17 3b4vG1 MET 198 HG3 -0.85 -0.02 0.03 -0.04 2.56 1.68 3b4vG1 MET 198 HE3 -0.07 -0.01 -0.19 -0.04 2.10 1.79 3b4vG1 ARG 199 H -0.09 0.60 -0.08 -0.55 8.46 8.34 3b4vG1 ARG 199 HA -0.11 -0.00 0.51 -0.75 4.34 3.98 3b4vG1 ARG 199 HB2 -0.07 0.09 0.20 -0.04 1.90 2.08 3b4vG1 ARG 199 HB3 -0.09 -0.02 -0.01 -0.04 1.80 1.65 3b4vG1 ARG 199 HG2 -0.07 -0.03 0.01 -0.04 1.67 1.55 3b4vG1 ARG 199 HG3 -0.07 0.03 0.03 -0.04 1.67 1.62 3b4vG1 ARG 199 HD2 -0.04 -0.08 -0.24 -0.04 3.22 2.82 3b4vG1 ARG 199 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.10 3b4vG1 GLN 200 H -0.07 0.59 -0.05 -0.55 8.47 8.40 3b4vG1 GLN 200 HA -0.15 -0.01 0.47 -0.75 4.36 3.91 3b4vG1 GLN 200 HB2 -0.03 0.02 0.13 -0.04 2.15 2.22 3b4vG1 GLN 200 HB3 0.04 0.06 0.16 -0.04 2.02 2.24 3b4vG1 GLN 200 HG2 0.33 -0.03 -0.15 -0.04 2.40 2.50 3b4vG1 GLN 200 HG3 0.21 0.10 0.05 -0.04 2.39 2.70 3b4vG1 GLN 200 HE21 0.04 0.27 -0.26 -0.04 6.97 6.98 3b4vG1 GLN 200 HE22 0.11 0.34 -0.13 -0.04 7.69 7.97 3b4vG1 ALA 201 H -0.02 0.41 -0.13 -0.55 8.40 8.11 3b4vG1 ALA 201 HA 0.17 0.08 0.39 -0.75 4.34 4.22 3b4vG1 ALA 201 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 3b4vG1 THR 202 H -0.13 0.53 -0.12 -0.55 8.28 8.01 3b4vG1 THR 202 HA -0.04 0.04 0.47 -0.75 4.39 4.11 3b4vG1 THR 202 HB -0.10 0.12 0.20 -0.04 4.32 4.49 3b4vG1 THR 202 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 3b4vG1 CYS 203 H -0.12 0.54 -0.22 -0.55 8.50 8.15 3b4vG1 CYS 203 HA -0.12 -0.02 0.21 -0.75 4.58 3.90 3b4vG1 CYS 203 HB2 -0.19 0.07 0.11 -0.04 2.97 2.92 3b4vG1 CYS 203 HB3 -0.42 0.07 0.15 -0.04 2.97 2.74 3b4vG1 PHE 204 H -0.09 0.56 -0.06 -0.55 8.34 8.19 3b4vG1 PHE 204 HA -0.01 0.06 0.58 -0.75 4.62 4.50 3b4vG1 PHE 204 HB2 0.00 0.06 0.10 -0.04 3.15 3.27 3b4vG1 PHE 204 HB3 0.00 -0.04 0.06 -0.04 3.06 3.05 3b4vG1 PHE 204 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 3b4vG1 PHE 204 HE2 -0.01 0.08 -0.04 -0.04 7.38 7.37 3b4vG1 PHE 204 HZ -0.01 0.00 -0.22 -0.04 7.32 7.06 3b4vG1 LEU 205 H 0.07 0.33 -0.40 -0.55 8.37 7.82 3b4vG1 LEU 205 HA 0.07 0.06 0.74 -0.75 4.35 4.46 3b4vG1 LEU 205 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 3b4vG1 LEU 205 HB3 0.02 0.11 0.18 -0.04 1.64 1.91 3b4vG1 LEU 205 HG 0.03 -0.02 -0.03 -0.04 1.64 1.58 3b4vG1 LEU 205 HD13 0.04 -0.01 0.06 -0.04 0.93 0.97 3b4vG1 LEU 205 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 3b4vG1 GLY 206 H 0.01 0.35 -0.06 -0.55 8.43 8.17 3b4vG1 GLY 206 HA2 0.00 0.17 0.44 -0.51 4.01 4.12 3b4vG1 GLY 206 HA3 0.01 0.11 0.64 -0.51 4.01 4.26 3b4vG1 ARG 207 H -0.00 0.37 -0.03 -0.55 8.46 8.25 3b4vG1 ARG 207 HA -0.00 0.09 0.68 -0.75 4.34 4.35 3b4vG1 ARG 207 HB2 0.01 -0.03 0.07 -0.04 1.90 1.90 3b4vG1 ARG 207 HB3 0.01 0.05 -0.34 -0.04 1.80 1.48 3b4vG1 ARG 207 HG2 0.01 -0.05 -0.24 -0.04 1.67 1.35 3b4vG1 ARG 207 HG3 0.01 0.20 -0.35 -0.04 1.67 1.49 3b4vG1 ARG 207 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 3b4vG1 ARG 207 HD3 0.01 0.01 -0.10 -0.04 3.22 3.09 3b4vG1 SER 208 H -0.01 0.16 0.09 -0.55 8.46 8.16 3b4vG1 SER 208 HA -0.03 -0.04 0.42 -0.75 4.49 4.09 3b4vG1 SER 208 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 3b4vG1 SER 208 HB3 -0.02 -0.04 -0.10 -0.04 3.93 3.73 3b4vG1 ILE 209 H -0.03 0.03 0.22 -0.55 8.25 7.91 3b4vG1 ILE 209 HA 0.01 0.24 0.88 -0.75 4.18 4.55 3b4vG1 ILE 209 HB -0.05 -0.08 0.17 -0.04 1.89 1.89 3b4vG1 ILE 209 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 3b4vG1 ILE 209 HG13 -0.01 0.12 -0.01 -0.04 1.21 1.27 3b4vG1 ILE 209 HG23 0.08 0.02 -0.01 -0.04 0.93 0.97 3b4vG1 ILE 209 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 3b4vG1 GLY 210 H -0.03 0.00 0.08 -0.55 8.43 7.94 3b4vG1 GLY 210 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 3b4vG1 GLY 210 HA3 -0.00 0.22 0.39 -0.51 4.01 4.11 3b4vG1 VAL 211 H -0.01 0.14 0.08 -0.55 8.24 7.91 3b4vG1 VAL 211 HA -0.01 0.08 0.70 -0.75 4.13 4.16 3b4vG1 VAL 211 HB -0.01 0.14 -0.10 -0.04 2.12 2.11 3b4vG1 VAL 211 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 3b4vG1 VAL 211 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 3b4vG1 ARG 212 H -0.06 0.38 0.17 -0.55 8.46 8.40 3b4vG1 ARG 212 HA 0.01 0.05 0.62 -0.75 4.34 4.27 3b4vG1 ARG 212 HB2 -0.03 0.01 -0.10 -0.04 1.90 1.73 3b4vG1 ARG 212 HB3 -0.17 0.02 0.03 -0.04 1.80 1.64 3b4vG1 ARG 212 HG2 0.13 -0.01 -0.09 -0.04 1.67 1.66 3b4vG1 ARG 212 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 3b4vG1 ARG 212 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 3b4vG1 ARG 212 HD3 0.10 -0.04 -0.02 -0.04 3.22 3.22 3b4vG1 HIS 213 H -0.27 0.44 0.18 -0.55 8.41 8.22 3b4vG1 HIS 213 HA 0.01 0.07 0.42 -0.75 4.63 4.37 3b4vG1 HIS 213 HB2 0.01 -0.04 0.13 -0.04 3.26 3.32 3b4vG1 HIS 213 HB3 0.01 0.08 -0.05 -0.04 3.20 3.20 3b4vG1 HIS 213 HD2 0.01 -0.02 -0.16 -0.04 6.97 6.76 3b4vG1 HIS 213 HE1 0.00 0.40 -0.23 -0.04 7.75 7.88 3b4vG1 ALA 214 H 0.14 0.08 0.12 -0.55 8.40 8.20 3b4vG1 ALA 214 HA 0.06 0.06 0.67 -0.75 4.34 4.38 3b4vG1 ALA 214 HB3 0.06 0.00 0.10 -0.04 1.41 1.53 3b4vG1 GLY 215 H 0.06 0.50 0.10 -0.55 8.43 8.54 3b4vG1 GLY 215 HA2 0.05 -0.11 0.21 -0.51 4.01 3.65 3b4vG1 GLY 215 HA3 0.09 0.08 0.34 -0.51 4.01 4.01 3b4vG1 SER 216 H 0.05 0.03 0.02 -0.55 8.46 8.01 3b4vG1 SER 216 HA 0.02 -0.03 0.19 -0.75 4.49 3.92 3b4vG1 SER 216 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 3b4vG1 SER 216 HB3 0.02 0.26 -0.04 -0.04 3.93 4.13 3b4vG1 CYS 217 H -0.00 0.03 0.04 -0.55 8.50 8.01 3b4vG1 CYS 217 HA 0.14 0.13 0.56 -0.75 4.58 4.66 3b4vG1 CYS 217 HB2 -0.02 -0.02 -0.03 -0.04 2.97 2.87 3b4vG1 CYS 217 HB3 0.01 0.02 0.01 -0.04 2.97 2.98 3b4vG1 ALA 218 H 0.10 0.16 0.01 -0.55 8.40 8.12 3b4vG1 ALA 218 HA 0.03 0.05 0.16 -0.75 4.34 3.82 3b4vG1 ALA 218 HB3 0.01 0.04 -0.11 -0.04 1.41 1.31