============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 27 1.000 70.768 30.311 2.917 -99.200 -91.000 PHE 29 1.000 68.283 35.375 5.774 -99.200 -91.000 TYR 32 0.840 66.779 27.229 3.380 -99.200 -91.000 TYR 33 0.840 60.469 28.102 9.880 -99.200 -91.000 TRP 36 1.040 71.342 34.809 15.961 -99.200 -91.000 TRP6 36 1.020 73.469 35.553 15.231 -99.200 -91.000 TYR 59 0.840 64.172 27.858 22.472 -99.200 -91.000 TYR 60 0.840 63.234 35.285 21.726 -99.200 -91.000 TYR 80 0.840 69.961 42.395 11.316 -99.200 -91.000 PHE 88 1.000 82.155 39.146 34.313 -99.200 -91.000 TYR 94 0.840 76.723 34.826 21.748 -99.200 -91.000 TYR 95 0.840 79.809 28.410 15.736 -99.200 -91.000 TYR 101 0.840 59.819 20.325 5.361 -99.200 -91.000 TYR 104 0.840 61.087 19.604 13.525 -99.200 -91.000 TYR 108 0.840 75.209 23.791 4.280 -99.200 -91.000 TRP 109 1.040 75.936 24.391 12.539 -99.200 -91.000 TRP6 109 1.020 75.737 24.765 14.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfvH1 GLN 1 HA -0.06 -0.11 0.22 -0.75 4.36 3.67 1bfvH1 GLN 1 HB2 -0.05 0.09 -0.07 -0.04 2.15 2.09 1bfvH1 GLN 1 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.97 1bfvH1 GLN 1 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1bfvH1 GLN 1 HG3 -0.02 -0.02 -0.05 -0.04 2.39 2.26 1bfvH1 GLN 1 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1bfvH1 GLN 1 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1bfvH1 VAL 2 H -0.25 0.03 0.09 -0.55 8.24 7.56 1bfvH1 VAL 2 HA -0.00 0.17 0.57 -0.75 4.13 4.11 1bfvH1 VAL 2 HB -1.21 -0.04 0.13 -0.04 2.12 0.95 1bfvH1 VAL 2 HG13 -0.62 -0.02 -0.15 -0.04 0.97 0.13 1bfvH1 VAL 2 HG23 -0.38 -0.00 -0.01 -0.04 0.95 0.52 1bfvH1 GLN 3 H 0.07 0.61 0.36 -0.55 8.47 8.97 1bfvH1 GLN 3 HA -0.01 0.18 0.86 -0.75 4.36 4.64 1bfvH1 GLN 3 HB2 0.00 -0.10 0.01 -0.04 2.15 2.02 1bfvH1 GLN 3 HB3 0.01 -0.02 -0.09 -0.04 2.02 1.88 1bfvH1 GLN 3 HG2 -0.02 0.20 -0.45 -0.04 2.40 2.09 1bfvH1 GLN 3 HG3 -0.01 -0.05 -0.11 -0.04 2.39 2.18 1bfvH1 GLN 3 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1bfvH1 GLN 3 HE22 -0.01 0.06 -0.15 -0.04 7.69 7.55 1bfvH1 LEU 4 H 0.05 0.30 0.09 -0.55 8.37 8.26 1bfvH1 LEU 4 HA 0.02 0.23 0.71 -0.75 4.35 4.56 1bfvH1 LEU 4 HB2 0.06 -0.02 -0.13 -0.04 1.64 1.51 1bfvH1 LEU 4 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.45 1bfvH1 LEU 4 HG 0.07 -0.01 -0.63 -0.04 1.64 1.03 1bfvH1 LEU 4 HD13 -0.03 -0.02 -0.41 -0.04 0.93 0.43 1bfvH1 LEU 4 HD23 0.15 0.02 -0.14 -0.04 0.89 0.88 1bfvH1 GLN 5 H -0.02 0.69 0.20 -0.55 8.47 8.80 1bfvH1 GLN 5 HA 0.05 0.10 1.20 -0.75 4.36 4.97 1bfvH1 GLN 5 HB2 0.02 0.01 -0.00 -0.04 2.15 2.14 1bfvH1 GLN 5 HB3 0.01 -0.00 0.16 -0.04 2.02 2.14 1bfvH1 GLN 5 HG2 0.03 -0.02 0.04 -0.04 2.40 2.40 1bfvH1 GLN 5 HG3 0.04 0.08 -0.13 -0.04 2.39 2.34 1bfvH1 GLN 5 HE21 0.07 -0.02 0.15 -0.04 6.97 7.13 1bfvH1 GLN 5 HE22 0.07 0.87 0.27 -0.04 7.69 8.86 1bfvH1 GLU 6 H 0.09 0.04 0.20 -0.55 8.60 8.38 1bfvH1 GLU 6 HA 0.15 0.32 1.07 -0.75 4.29 5.07 1bfvH1 GLU 6 HB2 0.19 -0.02 -0.12 -0.04 2.09 2.10 1bfvH1 GLU 6 HB3 0.39 0.12 0.15 -0.04 1.99 2.60 1bfvH1 GLU 6 HG2 0.29 0.13 0.06 -0.04 2.34 2.79 1bfvH1 GLU 6 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1bfvH1 SER 7 H 0.18 0.75 0.49 -0.55 8.46 9.34 1bfvH1 SER 7 HA 0.07 0.04 0.56 -0.75 4.49 4.41 1bfvH1 SER 7 HB2 0.05 -0.03 0.15 -0.04 3.95 4.08 1bfvH1 SER 7 HB3 0.05 0.14 -0.04 -0.04 3.93 4.04 1bfvH1 GLY 8 H 0.03 0.18 0.22 -0.55 8.43 8.32 1bfvH1 GLY 8 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 1bfvH1 GLY 8 HA3 0.00 0.28 1.00 -0.51 4.01 4.78 1bfvH1 GLY 9 H 0.02 -0.08 -0.04 -0.55 8.43 7.78 1bfvH1 GLY 9 HA2 -0.05 0.07 0.31 -0.51 4.01 3.83 1bfvH1 GLY 9 HA3 0.01 0.04 0.13 -0.51 4.01 3.68 1bfvH1 GLY 10 H -0.00 0.36 0.46 -0.55 8.43 8.70 1bfvH1 GLY 10 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1bfvH1 GLY 10 HA3 -0.00 0.14 0.70 -0.51 4.01 4.33 1bfvH1 LEU 11 H 0.00 0.14 0.18 -0.55 8.37 8.14 1bfvH1 LEU 11 HA 0.01 0.29 0.80 -0.75 4.35 4.69 1bfvH1 LEU 11 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1bfvH1 LEU 11 HB3 0.00 -0.01 0.10 -0.04 1.64 1.69 1bfvH1 LEU 11 HG 0.01 0.06 -0.09 -0.04 1.64 1.58 1bfvH1 LEU 11 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1bfvH1 LEU 11 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1bfvH1 VAL 12 H -0.01 0.71 0.37 -0.55 8.24 8.77 1bfvH1 VAL 12 HA -0.03 0.08 0.78 -0.75 4.13 4.20 1bfvH1 VAL 12 HB -0.05 0.13 -0.01 -0.04 2.12 2.15 1bfvH1 VAL 12 HG13 -0.05 -0.00 -0.31 -0.04 0.97 0.57 1bfvH1 VAL 12 HG23 -0.07 -0.04 -0.23 -0.04 0.95 0.57 1bfvH1 ASN 13 H -0.04 0.12 0.13 -0.55 8.53 8.20 1bfvH1 ASN 13 HA -0.03 0.09 0.58 -0.75 4.76 4.65 1bfvH1 ASN 13 HB2 -0.04 -0.01 0.05 -0.04 2.88 2.84 1bfvH1 ASN 13 HB3 -0.03 0.07 0.08 -0.04 2.79 2.87 1bfvH1 ASN 13 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.98 1bfvH1 ASN 13 HD22 -0.02 0.03 0.00 -0.04 7.74 7.72 1bfvH1 LEU 14 H -0.09 0.43 0.37 -0.55 8.37 8.53 1bfvH1 LEU 14 HA -0.28 0.03 0.38 -0.75 4.35 3.72 1bfvH1 LEU 14 HB2 -0.33 0.08 0.03 -0.04 1.64 1.38 1bfvH1 LEU 14 HB3 -0.11 -0.05 0.20 -0.04 1.64 1.64 1bfvH1 LEU 14 HG -0.17 0.08 -0.06 -0.04 1.64 1.44 1bfvH1 LEU 14 HD13 -0.80 0.01 -0.01 -0.04 0.93 0.09 1bfvH1 LEU 14 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1bfvH1 GLY 15 H -0.14 0.69 0.24 -0.55 8.43 8.68 1bfvH1 GLY 15 HA2 -0.08 0.01 0.30 -0.51 4.01 3.73 1bfvH1 GLY 15 HA3 -0.07 0.09 0.57 -0.51 4.01 4.10 1bfvH1 GLY 16 H -0.09 0.40 -0.22 -0.55 8.43 7.98 1bfvH1 GLY 16 HA2 -0.06 0.09 0.50 -0.51 4.01 4.03 1bfvH1 GLY 16 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 1bfvH1 SER 17 H -0.06 0.18 0.24 -0.55 8.46 8.27 1bfvH1 SER 17 HA -0.09 0.30 0.96 -0.75 4.49 4.91 1bfvH1 SER 17 HB2 -0.06 -0.04 0.07 -0.04 3.95 3.87 1bfvH1 SER 17 HB3 -0.08 0.09 0.09 -0.04 3.93 3.99 1bfvH1 MET 18 H -0.12 0.63 0.39 -0.55 8.47 8.82 1bfvH1 MET 18 HA -0.11 0.19 0.82 -0.75 4.52 4.67 1bfvH1 MET 18 HB2 -0.19 0.05 -0.06 -0.04 2.15 1.91 1bfvH1 MET 18 HB3 -0.15 0.01 -0.15 -0.04 2.03 1.69 1bfvH1 MET 18 HG2 -0.20 0.02 -0.00 -0.04 2.63 2.41 1bfvH1 MET 18 HG3 -0.26 -0.05 -0.19 -0.04 2.56 2.01 1bfvH1 MET 18 HE3 -0.61 -0.01 -0.19 -0.04 2.10 1.25 1bfvH1 THR 19 H -0.11 0.32 0.11 -0.55 8.28 8.05 1bfvH1 THR 19 HA -0.13 0.29 1.05 -0.75 4.39 4.84 1bfvH1 THR 19 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 1bfvH1 THR 19 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.05 1bfvH1 LEU 20 H -0.24 0.72 0.34 -0.55 8.37 8.65 1bfvH1 LEU 20 HA -0.03 0.28 1.01 -0.75 4.35 4.86 1bfvH1 LEU 20 HB2 -0.91 -0.07 0.03 -0.04 1.64 0.65 1bfvH1 LEU 20 HB3 -0.16 0.03 0.05 -0.04 1.64 1.52 1bfvH1 LEU 20 HG -0.49 0.01 -0.18 -0.04 1.64 0.94 1bfvH1 LEU 20 HD13 -0.58 -0.01 -0.13 -0.04 0.93 0.18 1bfvH1 LEU 20 HD23 -0.18 0.01 -0.46 -0.04 0.89 0.22 1bfvH1 SER 21 H 0.17 0.72 0.46 -0.55 8.46 9.26 1bfvH1 SER 21 HA 0.16 0.28 0.94 -0.75 4.49 5.11 1bfvH1 SER 21 HB2 0.10 -0.05 0.00 -0.04 3.95 3.96 1bfvH1 SER 21 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.90 1bfvH1 CYS 22 H -0.06 0.36 0.18 -0.55 8.50 8.43 1bfvH1 CYS 22 HA 0.02 0.24 0.69 -0.75 4.58 4.78 1bfvH1 CYS 22 HB2 -0.24 -0.02 -0.14 -0.04 2.97 2.54 1bfvH1 CYS 22 HB3 -0.17 0.05 0.04 -0.04 2.97 2.86 1bfvH1 VAL 23 H -0.05 0.75 0.34 -0.55 8.24 8.73 1bfvH1 VAL 23 HA -0.27 0.29 1.03 -0.75 4.13 4.42 1bfvH1 VAL 23 HB -0.12 -0.04 0.07 -0.04 2.12 1.99 1bfvH1 VAL 23 HG13 -0.04 -0.00 0.10 -0.04 0.97 0.98 1bfvH1 VAL 23 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.80 1bfvH1 ALA 24 H -0.41 0.74 0.46 -0.55 8.40 8.64 1bfvH1 ALA 24 HA -0.06 0.26 0.92 -0.75 4.34 4.71 1bfvH1 ALA 24 HB3 -0.36 -0.02 0.08 -0.04 1.41 1.07 1bfvH1 SER 25 H -0.02 0.56 0.42 -0.55 8.46 8.88 1bfvH1 SER 25 HA -0.18 0.08 0.70 -0.75 4.49 4.34 1bfvH1 SER 25 HB2 -0.06 -0.06 0.18 -0.04 3.95 3.97 1bfvH1 SER 25 HB3 -0.09 0.11 -0.06 -0.04 3.93 3.85 1bfvH1 GLY 26 H -0.05 0.14 0.18 -0.55 8.43 8.15 1bfvH1 GLY 26 HA2 0.01 0.02 0.30 -0.51 4.01 3.84 1bfvH1 GLY 26 HA3 0.04 0.42 0.33 -0.51 4.01 4.29 1bfvH1 PHE 27 H -0.15 0.21 -0.21 -0.55 8.34 7.65 1bfvH1 PHE 27 HA 0.01 0.12 0.43 -0.75 4.62 4.43 1bfvH1 PHE 27 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.06 1bfvH1 PHE 27 HB3 -0.13 0.15 -0.13 -0.04 3.06 2.92 1bfvH1 PHE 27 HD2 -0.17 0.10 -0.33 -0.04 7.28 6.83 1bfvH1 PHE 27 HE2 -0.10 0.10 -0.06 -0.04 7.38 7.28 1bfvH1 PHE 27 HZ 0.08 0.01 -0.09 -0.04 7.32 7.28 1bfvH1 THR 28 H 0.31 0.20 0.03 -0.55 8.28 8.27 1bfvH1 THR 28 HA 0.02 0.12 0.60 -0.75 4.39 4.38 1bfvH1 THR 28 HB 0.08 0.00 0.10 -0.04 4.32 4.46 1bfvH1 THR 28 HG23 0.07 0.03 0.01 -0.04 1.22 1.29 1bfvH1 PHE 29 H -0.17 0.42 0.13 -0.55 8.34 8.16 1bfvH1 PHE 29 HA -0.06 0.04 0.27 -0.75 4.62 4.12 1bfvH1 PHE 29 HB2 -0.55 0.08 0.08 -0.04 3.15 2.72 1bfvH1 PHE 29 HB3 -0.19 0.01 0.14 -0.04 3.06 2.99 1bfvH1 PHE 29 HD2 -0.05 -0.00 -0.06 -0.04 7.28 7.12 1bfvH1 PHE 29 HE2 -0.02 -0.05 -0.28 -0.04 7.38 6.99 1bfvH1 PHE 29 HZ -0.04 -0.01 -0.44 -0.04 7.32 6.79 1bfvH1 ASN 30 H 0.11 0.07 -0.26 -0.55 8.53 7.90 1bfvH1 ASN 30 HA -0.10 0.11 0.43 -0.75 4.76 4.44 1bfvH1 ASN 30 HB2 0.03 0.04 0.08 -0.04 2.88 2.98 1bfvH1 ASN 30 HB3 0.09 -0.00 0.08 -0.04 2.79 2.91 1bfvH1 ASN 30 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.95 1bfvH1 ASN 30 HD22 0.02 0.01 -0.07 -0.04 7.74 7.66 1bfvH1 THR 31 H 0.10 0.44 -0.34 -0.55 8.28 7.93 1bfvH1 THR 31 HA -0.02 0.15 0.83 -0.75 4.39 4.59 1bfvH1 THR 31 HB -0.12 -0.03 0.16 -0.04 4.32 4.28 1bfvH1 THR 31 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.11 1bfvH1 TYR 32 H 0.11 0.50 -0.12 -0.55 8.29 8.23 1bfvH1 TYR 32 HA 0.08 0.13 1.12 -0.75 4.56 5.13 1bfvH1 TYR 32 HB2 0.13 0.05 0.07 -0.04 3.06 3.27 1bfvH1 TYR 32 HB3 0.02 0.14 -0.03 -0.04 2.98 3.07 1bfvH1 TYR 32 HD2 0.14 0.28 -0.01 -0.04 7.15 7.51 1bfvH1 TYR 32 HE2 0.10 -0.10 -0.01 -0.04 6.85 6.79 1bfvH1 TYR 33 H 0.29 0.11 0.18 -0.55 8.29 8.32 1bfvH1 TYR 33 HA -0.06 0.17 0.49 -0.75 4.56 4.41 1bfvH1 TYR 33 HB2 -0.03 -0.06 0.07 -0.04 3.06 3.00 1bfvH1 TYR 33 HB3 -0.06 0.07 0.01 -0.04 2.98 2.96 1bfvH1 TYR 33 HD2 -0.06 0.01 -0.11 -0.04 7.15 6.95 1bfvH1 TYR 33 HE2 -0.03 0.06 -0.00 -0.04 6.85 6.84 1bfvH1 MET 34 H -0.03 0.53 0.31 -0.55 8.47 8.73 1bfvH1 MET 34 HA -0.07 0.12 0.92 -0.75 4.52 4.74 1bfvH1 MET 34 HB2 -0.05 -0.02 -0.03 -0.04 2.15 2.01 1bfvH1 MET 34 HB3 -0.11 0.00 0.05 -0.04 2.03 1.92 1bfvH1 MET 34 HG2 -0.13 0.16 -0.49 -0.04 2.63 2.13 1bfvH1 MET 34 HG3 -0.02 -0.02 -0.15 -0.04 2.56 2.32 1bfvH1 MET 34 HE3 -0.01 0.00 -0.20 -0.04 2.10 1.84 1bfvH1 SER 35 H -0.23 0.49 0.33 -0.55 8.46 8.50 1bfvH1 SER 35 HA -0.01 0.22 0.88 -0.75 4.49 4.82 1bfvH1 SER 35 HB2 -0.06 0.05 0.11 -0.04 3.95 4.01 1bfvH1 SER 35 HB3 -0.10 -0.04 -0.21 -0.04 3.93 3.53 1bfvH1 TRP 36 H 0.19 0.55 0.36 -0.55 7.97 8.52 1bfvH1 TRP 36 HA 0.08 0.30 0.95 -0.75 4.62 5.19 1bfvH1 TRP 36 HB2 0.14 -0.08 0.07 -0.04 3.23 3.32 1bfvH1 TRP 36 HB3 0.20 0.02 -0.05 -0.04 3.23 3.36 1bfvH1 TRP 36 HD1 0.10 -0.04 -0.22 -0.04 7.22 7.02 1bfvH1 TRP 36 HE1 0.08 0.18 -0.44 -0.04 10.20 9.98 1bfvH1 TRP 36 HE3 0.20 0.05 -0.39 -0.04 7.59 7.41 1bfvH1 TRP 36 HZ2 0.02 0.12 -0.55 -0.04 7.44 6.98 1bfvH1 TRP 36 HZ3 0.11 0.03 -0.27 -0.04 7.13 6.96 1bfvH1 TRP 36 HH2 0.03 0.10 -0.41 -0.04 7.19 6.86 1bfvH1 VAL 37 H 0.32 0.88 0.31 -0.55 8.24 9.21 1bfvH1 VAL 37 HA 0.19 0.17 0.92 -0.75 4.13 4.66 1bfvH1 VAL 37 HB 0.23 -0.02 -0.01 -0.04 2.12 2.28 1bfvH1 VAL 37 HG13 0.39 0.00 -0.27 -0.04 0.97 1.06 1bfvH1 VAL 37 HG23 -0.17 -0.03 -0.30 -0.04 0.95 0.42 1bfvH1 ARG 38 H 0.10 0.59 0.31 -0.55 8.46 8.91 1bfvH1 ARG 38 HA -0.09 0.30 1.27 -0.75 4.34 5.07 1bfvH1 ARG 38 HB2 -0.66 0.02 -0.12 -0.04 1.90 1.10 1bfvH1 ARG 38 HB3 -1.00 -0.06 -0.10 -0.04 1.80 0.60 1bfvH1 ARG 38 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1bfvH1 ARG 38 HG3 -0.05 -0.05 -0.04 -0.04 1.67 1.49 1bfvH1 ARG 38 HD2 -0.15 0.05 -0.22 -0.04 3.22 2.86 1bfvH1 ARG 38 HD3 -0.27 0.02 -0.15 -0.04 3.22 2.78 1bfvH1 GLN 39 H -0.07 0.75 0.34 -0.55 8.47 8.94 1bfvH1 GLN 39 HA 0.07 0.44 1.02 -0.75 4.36 5.13 1bfvH1 GLN 39 HB2 0.28 -0.05 -0.11 -0.04 2.15 2.24 1bfvH1 GLN 39 HB3 0.11 -0.09 0.13 -0.04 2.02 2.13 1bfvH1 GLN 39 HG2 0.06 0.12 -0.21 -0.04 2.40 2.33 1bfvH1 GLN 39 HG3 0.07 0.11 -0.41 -0.04 2.39 2.13 1bfvH1 GLN 39 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 1bfvH1 GLN 39 HE22 0.02 0.37 -0.02 -0.04 7.69 8.01 1bfvH1 THR 40 H 0.02 0.46 0.16 -0.55 8.28 8.37 1bfvH1 THR 40 HA 0.00 0.24 0.65 -0.75 4.39 4.53 1bfvH1 THR 40 HB 0.02 0.03 0.17 -0.04 4.32 4.50 1bfvH1 THR 40 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 1bfvH1 PRO 41 HA 0.02 0.12 0.40 -0.51 4.44 4.47 1bfvH1 PRO 41 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1bfvH1 PRO 41 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1bfvH1 PRO 41 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1bfvH1 PRO 41 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 1bfvH1 PRO 41 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1bfvH1 PRO 41 HD3 0.03 0.33 0.27 -0.04 3.65 4.23 1bfvH1 GLU 42 H 0.02 0.07 -0.29 -0.55 8.60 7.86 1bfvH1 GLU 42 HA 0.01 0.15 0.43 -0.75 4.29 4.13 1bfvH1 GLU 42 HB2 0.02 -0.07 0.00 -0.04 2.09 1.99 1bfvH1 GLU 42 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1bfvH1 GLU 42 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1bfvH1 GLU 42 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1bfvH1 LYS 43 H 0.02 0.59 -0.52 -0.55 8.42 7.96 1bfvH1 LYS 43 HA 0.03 0.11 0.19 -0.75 4.32 3.90 1bfvH1 LYS 43 HB2 0.00 0.16 0.20 -0.04 1.87 2.20 1bfvH1 LYS 43 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 1bfvH1 LYS 43 HG2 0.01 0.03 -0.37 -0.04 1.46 1.09 1bfvH1 LYS 43 HG3 0.00 -0.05 -0.06 -0.04 1.46 1.30 1bfvH1 LYS 43 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1bfvH1 LYS 43 HD3 0.02 0.11 -0.10 -0.04 1.68 1.67 1bfvH1 LYS 43 HE2 0.01 0.12 0.00 -0.04 2.99 3.09 1bfvH1 LYS 43 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1bfvH1 THR 44 H 0.02 -0.09 -0.47 -0.55 8.28 7.20 1bfvH1 THR 44 HA 0.02 0.09 0.45 -0.75 4.39 4.21 1bfvH1 THR 44 HB 0.03 -0.10 0.01 -0.04 4.32 4.22 1bfvH1 THR 44 HG23 0.03 0.02 -0.13 -0.04 1.22 1.11 1bfvH1 LEU 45 H 0.04 0.16 0.21 -0.55 8.37 8.23 1bfvH1 LEU 45 HA 0.11 0.37 0.92 -0.75 4.35 5.00 1bfvH1 LEU 45 HB2 0.09 -0.04 0.06 -0.04 1.64 1.71 1bfvH1 LEU 45 HB3 0.20 -0.04 -0.04 -0.04 1.64 1.73 1bfvH1 LEU 45 HG 0.02 0.13 -0.09 -0.04 1.64 1.66 1bfvH1 LEU 45 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1bfvH1 LEU 45 HD23 0.12 0.00 -0.18 -0.04 0.89 0.79 1bfvH1 GLU 46 H 0.12 0.52 0.25 -0.55 8.60 8.94 1bfvH1 GLU 46 HA 0.09 0.10 0.74 -0.75 4.29 4.47 1bfvH1 GLU 46 HB2 0.07 -0.01 -0.00 -0.04 2.09 2.11 1bfvH1 GLU 46 HB3 0.10 0.05 -0.07 -0.04 1.99 2.02 1bfvH1 GLU 46 HG2 0.06 0.01 -0.61 -0.04 2.34 1.76 1bfvH1 GLU 46 HG3 0.06 -0.02 -0.14 -0.04 2.34 2.20 1bfvH1 LEU 47 H 0.09 0.15 0.11 -0.55 8.37 8.17 1bfvH1 LEU 47 HA 0.12 0.09 0.63 -0.75 4.35 4.44 1bfvH1 LEU 47 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 1bfvH1 LEU 47 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 1bfvH1 LEU 47 HG 0.23 -0.01 -0.39 -0.04 1.64 1.43 1bfvH1 LEU 47 HD13 0.03 0.07 -0.03 -0.04 0.93 0.95 1bfvH1 LEU 47 HD23 -0.41 -0.00 -0.14 -0.04 0.89 0.30 1bfvH1 VAL 48 H 0.24 0.73 0.46 -0.55 8.24 9.11 1bfvH1 VAL 48 HA 0.22 0.11 0.77 -0.75 4.13 4.47 1bfvH1 VAL 48 HB 0.34 -0.00 -0.03 -0.04 2.12 2.39 1bfvH1 VAL 48 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 1bfvH1 VAL 48 HG23 0.20 0.01 -0.11 -0.04 0.95 1.01 1bfvH1 ALA 49 H 0.30 0.30 0.29 -0.55 8.40 8.74 1bfvH1 ALA 49 HA 0.22 0.36 0.57 -0.75 4.34 4.73 1bfvH1 ALA 49 HB3 0.30 0.02 -0.09 -0.04 1.41 1.60 1bfvH1 ALA 50 H 0.01 0.48 0.37 -0.55 8.40 8.72 1bfvH1 ALA 50 HA 0.04 0.31 0.91 -0.75 4.34 4.84 1bfvH1 ALA 50 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 1bfvH1 ILE 51 H -0.03 0.66 0.31 -0.55 8.25 8.64 1bfvH1 ILE 51 HA -0.11 0.10 0.70 -0.75 4.18 4.12 1bfvH1 ILE 51 HB 0.02 -0.00 -0.33 -0.04 1.89 1.54 1bfvH1 ILE 51 HG12 -0.07 0.20 -0.25 -0.04 1.49 1.32 1bfvH1 ILE 51 HG13 -0.05 -0.06 -0.66 -0.04 1.21 0.40 1bfvH1 ILE 51 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 1bfvH1 ILE 51 HD13 0.08 0.06 -0.37 -0.04 0.88 0.60 1bfvH1 ASN 52 H -0.25 0.53 0.13 -0.55 8.53 8.38 1bfvH1 ASN 52 HA -1.69 0.10 0.57 -0.75 4.76 2.99 1bfvH1 ASN 52 HB2 -1.01 -0.02 0.17 -0.04 2.88 1.98 1bfvH1 ASN 52 HB3 -0.62 0.11 0.09 -0.04 2.79 2.33 1bfvH1 ASN 52 HD21 -0.08 0.03 0.02 -0.04 7.03 6.96 1bfvH1 ASN 52 HD22 -0.11 0.06 0.03 -0.04 7.74 7.67 1bfvH1 SER 53 H -0.51 0.15 0.04 -0.55 8.46 7.59 1bfvH1 SER 53 HA -0.16 0.22 0.37 -0.75 4.49 4.17 1bfvH1 SER 53 HB2 -0.04 0.57 0.08 -0.04 3.95 4.52 1bfvH1 SER 53 HB3 0.05 -0.05 -0.50 -0.04 3.93 3.39 1bfvH1 ASP 54 H -0.16 -0.03 -0.21 -0.55 8.40 7.45 1bfvH1 ASP 54 HA -0.04 0.16 0.41 -0.75 4.63 4.42 1bfvH1 ASP 54 HB2 -0.07 -0.07 0.05 -0.04 2.71 2.58 1bfvH1 ASP 54 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1bfvH1 GLY 55 H -0.11 0.23 -0.52 -0.55 8.43 7.48 1bfvH1 GLY 55 HA2 -0.01 0.03 0.16 -0.51 4.01 3.68 1bfvH1 GLY 55 HA3 0.01 0.17 0.65 -0.51 4.01 4.33 1bfvH1 GLU 56 H -0.09 -0.09 -0.10 -0.55 8.60 7.76 1bfvH1 GLU 56 HA -0.02 0.28 0.82 -0.75 4.29 4.62 1bfvH1 GLU 56 HB2 -0.08 -0.16 0.09 -0.04 2.09 1.90 1bfvH1 GLU 56 HB3 -0.04 0.16 -0.03 -0.04 1.99 2.05 1bfvH1 GLU 56 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.31 1bfvH1 GLU 56 HG3 -0.03 -0.02 -0.27 -0.04 2.34 1.98 1bfvH1 PRO 57 HA -0.13 0.10 0.64 -0.51 4.44 4.54 1bfvH1 PRO 57 HB2 -0.16 -0.00 0.08 -0.04 2.28 2.16 1bfvH1 PRO 57 HB3 -0.42 0.02 0.15 -0.04 2.02 1.73 1bfvH1 PRO 57 HG2 0.12 0.02 0.15 -0.04 2.03 2.28 1bfvH1 PRO 57 HG3 0.07 0.21 0.18 -0.04 2.03 2.45 1bfvH1 PRO 57 HD2 0.01 0.07 0.27 -0.04 3.68 3.98 1bfvH1 PRO 57 HD3 0.02 0.37 0.34 -0.04 3.65 4.34 1bfvH1 ILE 58 H -0.12 0.70 0.39 -0.55 8.25 8.67 1bfvH1 ILE 58 HA -0.04 0.20 0.81 -0.75 4.18 4.40 1bfvH1 ILE 58 HB 0.03 -0.00 0.09 -0.04 1.89 1.96 1bfvH1 ILE 58 HG12 -0.08 -0.04 -0.44 -0.04 1.49 0.89 1bfvH1 ILE 58 HG13 0.02 0.02 -0.26 -0.04 1.21 0.94 1bfvH1 ILE 58 HG23 -0.08 0.06 -0.10 -0.04 0.93 0.78 1bfvH1 ILE 58 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1bfvH1 TYR 59 H -0.21 0.22 0.20 -0.55 8.29 7.95 1bfvH1 TYR 59 HA -0.08 0.12 0.50 -0.75 4.56 4.34 1bfvH1 TYR 59 HB2 -0.04 0.15 -0.15 -0.04 3.06 2.99 1bfvH1 TYR 59 HB3 -0.06 -0.14 -0.08 -0.04 2.98 2.66 1bfvH1 TYR 59 HD2 0.02 -0.04 -0.25 -0.04 7.15 6.84 1bfvH1 TYR 59 HE2 0.06 0.08 -0.21 -0.04 6.85 6.74 1bfvH1 TYR 60 H -0.65 0.32 0.13 -0.55 8.29 7.55 1bfvH1 TYR 60 HA -0.31 0.30 0.69 -0.75 4.56 4.48 1bfvH1 TYR 60 HB2 -0.19 -0.06 -0.02 -0.04 3.06 2.74 1bfvH1 TYR 60 HB3 -0.15 0.11 -0.11 -0.04 2.98 2.79 1bfvH1 TYR 60 HD2 -0.05 0.09 0.05 -0.04 7.15 7.20 1bfvH1 TYR 60 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1bfvH1 PRO 61 HA -0.05 0.07 0.53 -0.51 4.44 4.48 1bfvH1 PRO 61 HB2 0.06 -0.16 0.04 -0.04 2.28 2.18 1bfvH1 PRO 61 HB3 0.17 0.10 0.12 -0.04 2.02 2.37 1bfvH1 PRO 61 HG2 0.09 -0.06 0.13 -0.04 2.03 2.14 1bfvH1 PRO 61 HG3 0.19 0.30 0.17 -0.04 2.03 2.65 1bfvH1 PRO 61 HD2 0.07 0.04 0.22 -0.04 3.68 3.98 1bfvH1 PRO 61 HD3 0.05 0.44 0.16 -0.04 3.65 4.26 1bfvH1 ASP 62 H 0.02 0.17 0.20 -0.55 8.40 8.23 1bfvH1 ASP 62 HA -0.01 0.11 0.35 -0.75 4.63 4.33 1bfvH1 ASP 62 HB2 0.02 0.01 0.18 -0.04 2.71 2.88 1bfvH1 ASP 62 HB3 0.02 0.00 0.08 -0.04 2.70 2.77 1bfvH1 THR 63 H 0.02 0.01 -0.26 -0.55 8.28 7.50 1bfvH1 THR 63 HA 0.00 0.15 0.48 -0.75 4.39 4.27 1bfvH1 THR 63 HB 0.02 0.06 -0.02 -0.04 4.32 4.34 1bfvH1 THR 63 HG23 0.02 0.00 0.00 -0.04 1.22 1.21 1bfvH1 LEU 64 H 0.00 0.12 -0.15 -0.55 8.37 7.80 1bfvH1 LEU 64 HA -0.03 0.11 0.43 -0.75 4.35 4.11 1bfvH1 LEU 64 HB2 0.00 0.09 0.06 -0.04 1.64 1.75 1bfvH1 LEU 64 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 1bfvH1 LEU 64 HG 0.05 -0.06 -0.02 -0.04 1.64 1.56 1bfvH1 LEU 64 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 1bfvH1 LEU 64 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1bfvH1 LYS 65 H -0.05 0.13 -0.74 -0.55 8.42 7.21 1bfvH1 LYS 65 HA -0.19 -0.10 0.44 -0.75 4.32 3.72 1bfvH1 LYS 65 HB2 -0.04 0.32 0.16 -0.04 1.87 2.27 1bfvH1 LYS 65 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.66 1bfvH1 LYS 65 HG2 -0.07 -0.05 -0.00 -0.04 1.46 1.30 1bfvH1 LYS 65 HG3 -0.04 0.08 -0.21 -0.04 1.46 1.25 1bfvH1 LYS 65 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1bfvH1 LYS 65 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1bfvH1 LYS 65 HE2 0.09 -0.05 -0.07 -0.04 2.99 2.92 1bfvH1 LYS 65 HE3 -0.03 0.23 -0.25 -0.04 2.99 2.91 1bfvH1 GLY 66 H -0.20 0.10 0.25 -0.55 8.43 8.04 1bfvH1 GLY 66 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.75 1bfvH1 GLY 66 HA3 -0.07 0.15 0.55 -0.51 4.01 4.12 1bfvH1 ARG 67 H -0.13 0.66 -0.07 -0.55 8.46 8.36 1bfvH1 ARG 67 HA -0.09 0.11 0.80 -0.75 4.34 4.40 1bfvH1 ARG 67 HB2 -0.07 0.07 0.23 -0.04 1.90 2.09 1bfvH1 ARG 67 HB3 -0.07 -0.01 -0.07 -0.04 1.80 1.62 1bfvH1 ARG 67 HG2 -0.07 0.09 -0.27 -0.04 1.67 1.38 1bfvH1 ARG 67 HG3 -0.06 -0.06 -0.02 -0.04 1.67 1.49 1bfvH1 ARG 67 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 1bfvH1 ARG 67 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 1bfvH1 VAL 68 H -0.24 0.09 0.13 -0.55 8.24 7.67 1bfvH1 VAL 68 HA -0.13 0.40 1.05 -0.75 4.13 4.69 1bfvH1 VAL 68 HB -0.10 0.01 -0.04 -0.04 2.12 1.96 1bfvH1 VAL 68 HG13 -0.43 0.05 -0.07 -0.04 0.97 0.48 1bfvH1 VAL 68 HG23 0.02 0.00 -0.08 -0.04 0.95 0.86 1bfvH1 THR 69 H -0.08 0.65 0.30 -0.55 8.28 8.61 1bfvH1 THR 69 HA 0.05 0.11 0.72 -0.75 4.39 4.52 1bfvH1 THR 69 HB -0.01 -0.07 -0.01 -0.04 4.32 4.19 1bfvH1 THR 69 HG23 0.06 0.00 -0.17 -0.04 1.22 1.07 1bfvH1 ILE 70 H 0.35 0.24 0.14 -0.55 8.25 8.43 1bfvH1 ILE 70 HA 0.23 0.32 0.92 -0.75 4.18 4.90 1bfvH1 ILE 70 HB 0.32 -0.04 -0.05 -0.04 1.89 2.08 1bfvH1 ILE 70 HG12 0.26 0.00 -0.24 -0.04 1.49 1.47 1bfvH1 ILE 70 HG13 0.57 0.23 0.05 -0.04 1.21 2.02 1bfvH1 ILE 70 HG23 0.07 -0.00 -0.05 -0.04 0.93 0.90 1bfvH1 ILE 70 HD13 0.28 -0.05 -0.41 -0.04 0.88 0.66 1bfvH1 SER 71 H 0.31 0.59 0.24 -0.55 8.46 9.06 1bfvH1 SER 71 HA 0.16 0.20 0.67 -0.75 4.49 4.76 1bfvH1 SER 71 HB2 0.18 0.02 0.07 -0.04 3.95 4.17 1bfvH1 SER 71 HB3 0.12 0.07 -0.13 -0.04 3.93 3.95 1bfvH1 ARG 72 H 0.21 0.33 0.21 -0.55 8.46 8.66 1bfvH1 ARG 72 HA 0.25 0.18 0.87 -0.75 4.34 4.89 1bfvH1 ARG 72 HB2 0.34 0.02 -0.06 -0.04 1.90 2.17 1bfvH1 ARG 72 HB3 0.19 0.03 -0.13 -0.04 1.80 1.84 1bfvH1 ARG 72 HG2 0.08 -0.07 -0.03 -0.04 1.67 1.62 1bfvH1 ARG 72 HG3 0.10 -0.06 -0.18 -0.04 1.67 1.50 1bfvH1 ARG 72 HD2 -0.05 -0.01 -0.16 -0.04 3.22 2.97 1bfvH1 ARG 72 HD3 -0.06 -0.03 -0.17 -0.04 3.22 2.92 1bfvH1 ASP 73 H 0.22 1.13 0.23 -0.55 8.40 9.43 1bfvH1 ASP 73 HA 0.17 0.17 0.85 -0.75 4.63 5.07 1bfvH1 ASP 73 HB2 0.40 0.08 -0.04 -0.04 2.71 3.11 1bfvH1 ASP 73 HB3 0.17 -0.05 0.17 -0.04 2.70 2.95 1bfvH1 ASN 74 H 0.16 0.30 -0.01 -0.55 8.53 8.43 1bfvH1 ASN 74 HA 0.45 0.08 0.39 -0.75 4.76 4.92 1bfvH1 ASN 74 HB2 0.09 0.02 0.14 -0.04 2.88 3.09 1bfvH1 ASN 74 HB3 0.11 -0.01 0.05 -0.04 2.79 2.90 1bfvH1 ASN 74 HD21 -0.04 0.60 0.18 -0.04 7.03 7.73 1bfvH1 ASN 74 HD22 0.02 -0.09 0.07 -0.04 7.74 7.70 1bfvH1 ALA 75 H 0.08 0.10 -0.13 -0.55 8.40 7.91 1bfvH1 ALA 75 HA 0.03 0.11 0.44 -0.75 4.34 4.17 1bfvH1 ALA 75 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1bfvH1 LYS 76 H 0.04 0.07 -0.27 -0.55 8.42 7.71 1bfvH1 LYS 76 HA -0.03 0.16 0.67 -0.75 4.32 4.37 1bfvH1 LYS 76 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 1bfvH1 LYS 76 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1bfvH1 LYS 76 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 1bfvH1 LYS 76 HG3 0.05 -0.08 -0.03 -0.04 1.46 1.36 1bfvH1 LYS 76 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.68 1bfvH1 LYS 76 HD3 0.13 -0.01 -0.03 -0.04 1.68 1.73 1bfvH1 LYS 76 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 1bfvH1 LYS 76 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1bfvH1 LYS 77 H -0.06 0.18 -0.54 -0.55 8.42 7.44 1bfvH1 LYS 77 HA -0.49 -0.01 0.34 -0.75 4.32 3.41 1bfvH1 LYS 77 HB2 -0.34 0.15 0.23 -0.04 1.87 1.86 1bfvH1 LYS 77 HB3 -0.55 -0.10 0.27 -0.04 1.79 1.36 1bfvH1 LYS 77 HG2 -0.07 0.06 0.07 -0.04 1.46 1.47 1bfvH1 LYS 77 HG3 -0.12 0.05 -0.21 -0.04 1.46 1.14 1bfvH1 LYS 77 HD2 -0.20 0.20 0.14 -0.04 1.69 1.79 1bfvH1 LYS 77 HD3 -0.19 -0.14 0.10 -0.04 1.68 1.40 1bfvH1 LYS 77 HE2 -0.09 -0.05 0.07 -0.04 2.99 2.87 1bfvH1 LYS 77 HE3 -0.06 -0.07 0.06 -0.04 2.99 2.88 1bfvH1 THR 78 H -0.30 0.45 -0.06 -0.55 8.28 7.82 1bfvH1 THR 78 HA -0.53 0.37 1.18 -0.75 4.39 4.65 1bfvH1 THR 78 HB -0.23 -0.11 -0.08 -0.04 4.32 3.86 1bfvH1 THR 78 HG23 -0.57 -0.00 -0.18 -0.04 1.22 0.43 1bfvH1 LEU 79 H -0.29 0.61 0.34 -0.55 8.37 8.48 1bfvH1 LEU 79 HA 0.10 0.14 0.93 -0.75 4.35 4.77 1bfvH1 LEU 79 HB2 0.25 -0.02 -0.02 -0.04 1.64 1.80 1bfvH1 LEU 79 HB3 -0.07 -0.01 0.10 -0.04 1.64 1.61 1bfvH1 LEU 79 HG 0.48 0.12 -0.24 -0.04 1.64 1.96 1bfvH1 LEU 79 HD13 0.16 0.03 -0.09 -0.04 0.93 0.98 1bfvH1 LEU 79 HD23 -0.76 -0.04 -0.18 -0.04 0.89 -0.12 1bfvH1 TYR 80 H 0.33 0.91 0.33 -0.55 8.29 9.31 1bfvH1 TYR 80 HA 0.34 0.37 1.03 -0.75 4.56 5.55 1bfvH1 TYR 80 HB2 0.12 -0.12 -0.11 -0.04 3.06 2.91 1bfvH1 TYR 80 HB3 0.05 0.07 -0.01 -0.04 2.98 3.06 1bfvH1 TYR 80 HD2 0.09 0.04 -0.30 -0.04 7.15 6.94 1bfvH1 TYR 80 HE2 0.05 -0.02 -0.21 -0.04 6.85 6.63 1bfvH1 LEU 81 H -0.04 0.63 0.31 -0.55 8.37 8.73 1bfvH1 LEU 81 HA -0.17 0.26 0.94 -0.75 4.35 4.63 1bfvH1 LEU 81 HB2 -2.46 -0.01 -0.15 -0.04 1.64 -1.02 1bfvH1 LEU 81 HB3 -1.32 -0.09 0.01 -0.04 1.64 0.20 1bfvH1 LEU 81 HG -0.39 0.07 -0.35 -0.04 1.64 0.93 1bfvH1 LEU 81 HD13 -0.17 0.02 -0.12 -0.04 0.93 0.62 1bfvH1 LEU 81 HD23 -0.55 -0.02 -0.17 -0.04 0.89 0.11 1bfvH1 GLN 82 H -0.10 0.85 0.38 -0.55 8.47 9.05 1bfvH1 GLN 82 HA -0.15 0.31 1.10 -0.75 4.36 4.87 1bfvH1 GLN 82 HB2 -0.07 -0.07 0.07 -0.04 2.15 2.05 1bfvH1 GLN 82 HB3 -0.09 0.04 0.01 -0.04 2.02 1.95 1bfvH1 GLN 82 HG2 -0.07 0.05 -0.02 -0.04 2.40 2.32 1bfvH1 GLN 82 HG3 -0.04 -0.07 -0.24 -0.04 2.39 2.00 1bfvH1 GLN 82 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.77 1bfvH1 GLN 82 HE22 -0.08 0.02 -0.07 -0.04 7.69 7.52 1bfvH1 MET 83 H -0.15 0.55 0.34 -0.55 8.47 8.66 1bfvH1 MET 83 HA -0.11 0.47 1.05 -0.75 4.52 5.16 1bfvH1 MET 83 HB2 -0.16 -0.08 -0.09 -0.04 2.15 1.77 1bfvH1 MET 83 HB3 -0.15 -0.10 0.01 -0.04 2.03 1.75 1bfvH1 MET 83 HG2 -0.07 0.15 0.01 -0.04 2.63 2.68 1bfvH1 MET 83 HG3 -0.08 0.12 0.11 -0.04 2.56 2.68 1bfvH1 MET 83 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.96 1bfvH1 SER 84 H -0.09 0.71 0.36 -0.55 8.46 8.90 1bfvH1 SER 84 HA -0.08 0.13 0.99 -0.75 4.49 4.78 1bfvH1 SER 84 HB2 -0.06 -0.04 0.11 -0.04 3.95 3.92 1bfvH1 SER 84 HB3 -0.07 -0.03 -0.04 -0.04 3.93 3.75 1bfvH1 SER 85 H -0.06 0.18 0.04 -0.55 8.46 8.08 1bfvH1 SER 85 HA -0.06 0.10 0.30 -0.75 4.49 4.08 1bfvH1 SER 85 HB2 -0.05 0.10 0.14 -0.04 3.95 4.10 1bfvH1 SER 85 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.95 1bfvH1 LEU 86 H -0.08 0.66 -0.14 -0.55 8.37 8.27 1bfvH1 LEU 86 HA -0.06 0.04 0.30 -0.75 4.35 3.87 1bfvH1 LEU 86 HB2 -0.10 -0.07 -0.07 -0.04 1.64 1.36 1bfvH1 LEU 86 HB3 -0.09 -0.01 -0.13 -0.04 1.64 1.38 1bfvH1 LEU 86 HG -0.09 0.24 -0.34 -0.04 1.64 1.41 1bfvH1 LEU 86 HD13 -0.10 -0.02 -0.28 -0.04 0.93 0.49 1bfvH1 LEU 86 HD23 -0.08 0.01 -0.30 -0.04 0.89 0.48 1bfvH1 ASN 87 H -0.06 0.13 0.16 -0.55 8.53 8.22 1bfvH1 ASN 87 HA -0.24 0.12 0.67 -0.75 4.76 4.56 1bfvH1 ASN 87 HB2 -0.04 -0.07 0.15 -0.04 2.88 2.89 1bfvH1 ASN 87 HB3 -0.06 0.22 -0.09 -0.04 2.79 2.81 1bfvH1 ASN 87 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1bfvH1 ASN 87 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.77 1bfvH1 PHE 88 H -0.08 0.20 0.12 -0.55 8.34 8.03 1bfvH1 PHE 88 HA 0.02 0.11 0.39 -0.75 4.62 4.38 1bfvH1 PHE 88 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 1bfvH1 PHE 88 HB3 0.01 0.07 0.02 -0.04 3.06 3.12 1bfvH1 PHE 88 HD2 0.01 0.04 0.03 -0.04 7.28 7.32 1bfvH1 PHE 88 HE2 0.01 0.06 -0.10 -0.04 7.38 7.30 1bfvH1 PHE 88 HZ 0.00 -0.07 -0.19 -0.04 7.32 7.03 1bfvH1 GLU 89 H 0.11 0.06 -0.24 -0.55 8.60 7.98 1bfvH1 GLU 89 HA 0.09 0.13 0.46 -0.75 4.29 4.22 1bfvH1 GLU 89 HB2 0.06 -0.00 -0.09 -0.04 2.09 2.01 1bfvH1 GLU 89 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 1bfvH1 GLU 89 HG2 0.06 0.04 0.02 -0.04 2.34 2.42 1bfvH1 GLU 89 HG3 0.09 -0.11 0.02 -0.04 2.34 2.31 1bfvH1 ASP 90 H 0.05 0.41 -0.50 -0.55 8.40 7.82 1bfvH1 ASP 90 HA 0.13 0.12 0.48 -0.75 4.63 4.60 1bfvH1 ASP 90 HB2 0.01 0.13 0.05 -0.04 2.71 2.85 1bfvH1 ASP 90 HB3 0.06 0.01 -0.01 -0.04 2.70 2.73 1bfvH1 THR 91 H 0.10 0.23 -0.21 -0.55 8.28 7.86 1bfvH1 THR 91 HA 0.12 0.20 0.50 -0.75 4.39 4.45 1bfvH1 THR 91 HB 0.11 0.08 0.24 -0.04 4.32 4.71 1bfvH1 THR 91 HG23 0.08 -0.00 0.06 -0.04 1.22 1.32 1bfvH1 ALA 92 H 0.20 0.46 0.45 -0.55 8.40 8.96 1bfvH1 ALA 92 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1bfvH1 ALA 92 HB3 -0.27 0.02 -0.34 -0.04 1.41 0.79 1bfvH1 LEU 93 H -0.07 0.74 0.29 -0.55 8.37 8.78 1bfvH1 LEU 93 HA 0.01 0.05 0.62 -0.75 4.35 4.28 1bfvH1 LEU 93 HB2 -0.05 0.03 0.04 -0.04 1.64 1.62 1bfvH1 LEU 93 HB3 -0.10 0.01 0.17 -0.04 1.64 1.68 1bfvH1 LEU 93 HG -0.61 -0.07 -0.27 -0.04 1.64 0.66 1bfvH1 LEU 93 HD13 -0.07 0.02 -0.24 -0.04 0.93 0.59 1bfvH1 LEU 93 HD23 -0.11 0.05 -0.06 -0.04 0.89 0.72 1bfvH1 TYR 94 H 0.22 0.68 0.24 -0.55 8.29 8.88 1bfvH1 TYR 94 HA 0.18 0.19 0.95 -0.75 4.56 5.12 1bfvH1 TYR 94 HB2 0.09 0.09 0.18 -0.04 3.06 3.38 1bfvH1 TYR 94 HB3 0.26 -0.02 -0.09 -0.04 2.98 3.09 1bfvH1 TYR 94 HD2 0.04 0.03 -0.11 -0.04 7.15 7.07 1bfvH1 TYR 94 HE2 0.00 0.06 -0.04 -0.04 6.85 6.83 1bfvH1 TYR 95 H 0.40 0.91 0.39 -0.55 8.29 9.44 1bfvH1 TYR 95 HA 0.25 0.00 0.87 -0.75 4.56 4.93 1bfvH1 TYR 95 HB2 0.35 0.07 0.03 -0.04 3.06 3.48 1bfvH1 TYR 95 HB3 0.32 0.06 -0.20 -0.04 2.98 3.11 1bfvH1 TYR 95 HD2 0.29 -0.04 -0.26 -0.04 7.15 7.10 1bfvH1 TYR 95 HE2 0.08 0.07 -0.20 -0.04 6.85 6.76 1bfvH1 CYS 96 H 0.05 0.04 0.20 -0.55 8.50 8.25 1bfvH1 CYS 96 HA -0.79 0.35 0.94 -0.75 4.58 4.32 1bfvH1 CYS 96 HB2 -0.71 0.09 0.06 -0.04 2.97 2.36 1bfvH1 CYS 96 HB3 -1.68 0.03 -0.01 -0.04 2.97 1.26 1bfvH1 ALA 97 H -0.43 0.62 0.21 -0.55 8.40 8.26 1bfvH1 ALA 97 HA -0.45 0.25 0.91 -0.75 4.34 4.30 1bfvH1 ALA 97 HB3 -1.28 -0.00 -0.17 -0.04 1.41 -0.08 1bfvH1 ARG 98 H -0.25 0.59 0.23 -0.55 8.46 8.48 1bfvH1 ARG 98 HA -0.14 0.15 0.71 -0.75 4.34 4.30 1bfvH1 ARG 98 HB2 -0.28 0.02 0.03 -0.04 1.90 1.63 1bfvH1 ARG 98 HB3 -0.22 -0.20 0.11 -0.04 1.80 1.45 1bfvH1 ARG 98 HG2 -0.18 0.11 -0.18 -0.04 1.67 1.39 1bfvH1 ARG 98 HG3 -0.23 0.10 0.04 -0.04 1.67 1.54 1bfvH1 ARG 98 HD2 -2.13 0.01 -0.07 -0.04 3.22 0.99 1bfvH1 ARG 98 HD3 -1.42 -0.01 -0.07 -0.04 3.22 1.68 1bfvH1 LEU 99 H -0.01 0.63 0.20 -0.55 8.37 8.64 1bfvH1 LEU 99 HA -0.09 0.14 0.50 -0.75 4.35 4.14 1bfvH1 LEU 99 HB2 0.06 0.03 -0.11 -0.04 1.64 1.58 1bfvH1 LEU 99 HB3 -0.08 0.00 -0.18 -0.04 1.64 1.34 1bfvH1 LEU 99 HG -0.09 0.01 -0.47 -0.04 1.64 1.04 1bfvH1 LEU 99 HD13 -0.01 -0.00 -0.24 -0.04 0.93 0.64 1bfvH1 LEU 99 HD23 -0.16 0.02 -0.37 -0.04 0.89 0.34 1bfvH1 ASN 100 H -0.04 0.77 0.21 -0.55 8.53 8.92 1bfvH1 ASN 100 HA 0.13 0.06 0.82 -0.75 4.76 5.02 1bfvH1 ASN 100 HB2 0.02 0.02 -0.04 -0.04 2.88 2.83 1bfvH1 ASN 100 HB3 -0.01 0.15 0.10 -0.04 2.79 2.99 1bfvH1 ASN 100 HD21 0.07 0.03 0.01 -0.04 7.03 7.10 1bfvH1 ASN 100 HD22 0.05 0.04 -0.00 -0.04 7.74 7.80 1bfvH1 TYR 101 H 0.14 0.23 0.17 -0.55 8.29 8.28 1bfvH1 TYR 101 HA -0.07 0.11 0.45 -0.75 4.56 4.30 1bfvH1 TYR 101 HB2 -0.14 0.05 0.15 -0.04 3.06 3.08 1bfvH1 TYR 101 HB3 -0.06 -0.04 0.16 -0.04 2.98 2.99 1bfvH1 TYR 101 HD2 -0.09 -0.02 -0.05 -0.04 7.15 6.94 1bfvH1 TYR 101 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.75 1bfvH1 ALA 102 H 0.12 0.04 -0.07 -0.55 8.40 7.94 1bfvH1 ALA 102 HA -0.08 0.14 0.44 -0.75 4.34 4.10 1bfvH1 ALA 102 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1bfvH1 VAL 103 H 0.01 -0.07 -0.30 -0.55 8.24 7.33 1bfvH1 VAL 103 HA -0.00 0.14 0.52 -0.75 4.13 4.03 1bfvH1 VAL 103 HB -0.01 -0.02 0.03 -0.04 2.12 2.07 1bfvH1 VAL 103 HG13 -0.00 0.05 -0.21 -0.04 0.97 0.77 1bfvH1 VAL 103 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1bfvH1 TYR 104 H 0.00 0.41 -0.17 -0.55 8.29 7.98 1bfvH1 TYR 104 HA -0.13 -0.01 0.27 -0.75 4.56 3.93 1bfvH1 TYR 104 HB2 -0.15 0.05 -0.16 -0.04 3.06 2.76 1bfvH1 TYR 104 HB3 -0.09 0.11 0.30 -0.04 2.98 3.26 1bfvH1 TYR 104 HD2 -0.14 0.04 0.07 -0.04 7.15 7.08 1bfvH1 TYR 104 HE2 -0.08 -0.03 0.00 -0.04 6.85 6.71 1bfvH1 GLY 105 H -0.07 0.22 0.04 -0.55 8.43 8.08 1bfvH1 GLY 105 HA2 -0.13 0.06 0.35 -0.51 4.01 3.77 1bfvH1 GLY 105 HA3 -0.04 0.13 0.17 -0.51 4.01 3.76 1bfvH1 MET 106 H -0.08 0.12 0.04 -0.55 8.47 8.01 1bfvH1 MET 106 HA -0.21 0.32 0.42 -0.75 4.52 4.30 1bfvH1 MET 106 HB2 0.02 -0.01 -0.04 -0.04 2.15 2.07 1bfvH1 MET 106 HB3 -0.57 0.05 -0.25 -0.04 2.03 1.22 1bfvH1 MET 106 HG2 -1.03 -0.01 -0.18 -0.04 2.63 1.37 1bfvH1 MET 106 HG3 -0.44 0.02 -0.26 -0.04 2.56 1.85 1bfvH1 MET 106 HE3 -0.19 -0.01 -0.15 -0.04 2.10 1.71 1bfvH1 ASP 107 H -0.15 0.43 0.21 -0.55 8.40 8.34 1bfvH1 ASP 107 HA -0.09 0.19 0.82 -0.75 4.63 4.80 1bfvH1 ASP 107 HB2 -0.26 0.02 0.05 -0.04 2.71 2.47 1bfvH1 ASP 107 HB3 -0.08 -0.02 -0.04 -0.04 2.70 2.52 1bfvH1 TYR 108 H -0.03 0.04 0.17 -0.55 8.29 7.92 1bfvH1 TYR 108 HA 0.15 0.24 0.79 -0.75 4.56 4.99 1bfvH1 TYR 108 HB2 -0.20 -0.09 0.04 -0.04 3.06 2.76 1bfvH1 TYR 108 HB3 -0.04 0.11 -0.05 -0.04 2.98 2.95 1bfvH1 TYR 108 HD2 -0.12 0.00 0.00 -0.04 7.15 7.00 1bfvH1 TYR 108 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 1bfvH1 TRP 109 H 0.41 0.31 0.22 -0.55 7.97 8.36 1bfvH1 TRP 109 HA -0.03 0.17 0.98 -0.75 4.62 4.98 1bfvH1 TRP 109 HB2 -0.14 0.04 0.05 -0.04 3.23 3.14 1bfvH1 TRP 109 HB3 -0.25 0.05 -0.01 -0.04 3.23 2.98 1bfvH1 TRP 109 HD1 -0.13 0.06 -0.37 -0.04 7.22 6.73 1bfvH1 TRP 109 HE1 -0.13 0.07 -0.30 -0.04 10.20 9.81 1bfvH1 TRP 109 HE3 -0.61 0.02 -0.15 -0.04 7.59 6.80 1bfvH1 TRP 109 HZ2 -0.09 -0.00 -0.13 -0.04 7.44 7.18 1bfvH1 TRP 109 HZ3 -0.09 -0.00 -0.18 -0.04 7.13 6.82 1bfvH1 TRP 109 HH2 -0.06 -0.03 -0.15 -0.04 7.19 6.91 1bfvH1 GLY 110 H 0.22 0.43 0.26 -0.55 8.43 8.80 1bfvH1 GLY 110 HA2 0.15 0.23 0.57 -0.51 4.01 4.44 1bfvH1 GLY 110 HA3 0.16 -0.16 0.38 -0.51 4.01 3.88 1bfvH1 GLN 111 H 0.16 0.13 0.31 -0.55 8.47 8.52 1bfvH1 GLN 111 HA 0.27 0.17 0.70 -0.75 4.36 4.75 1bfvH1 GLN 111 HB2 0.10 0.03 0.20 -0.04 2.15 2.44 1bfvH1 GLN 111 HB3 0.10 0.01 0.18 -0.04 2.02 2.28 1bfvH1 GLN 111 HG2 0.13 0.05 -0.10 -0.04 2.40 2.44 1bfvH1 GLN 111 HG3 0.10 0.03 0.22 -0.04 2.39 2.70 1bfvH1 GLN 111 HE21 0.05 -0.01 0.04 -0.04 6.97 7.01 1bfvH1 GLN 111 HE22 0.08 0.03 0.04 -0.04 7.69 7.80 1bfvH1 GLY 112 H 0.19 -0.16 -0.04 -0.55 8.43 7.87 1bfvH1 GLY 112 HA2 -0.04 0.22 0.31 -0.51 4.01 3.98 1bfvH1 GLY 112 HA3 -0.45 0.13 0.39 -0.51 4.01 3.57 1bfvH1 THR 113 H 0.09 0.50 0.24 -0.55 8.28 8.56 1bfvH1 THR 113 HA 0.06 0.16 0.74 -0.75 4.39 4.60 1bfvH1 THR 113 HB 0.13 0.02 -0.31 -0.04 4.32 4.12 1bfvH1 THR 113 HG23 0.16 0.06 -0.09 -0.04 1.22 1.31 1bfvH1 THR 114 H 0.05 0.17 0.12 -0.55 8.28 8.07 1bfvH1 THR 114 HA 0.12 0.25 1.00 -0.75 4.39 5.01 1bfvH1 THR 114 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 1bfvH1 THR 114 HG23 0.05 0.01 -0.28 -0.04 1.22 0.96 1bfvH1 VAL 115 H 0.19 0.72 0.43 -0.55 8.24 9.03 1bfvH1 VAL 115 HA 0.01 0.12 0.91 -0.75 4.13 4.42 1bfvH1 VAL 115 HB 0.12 0.08 0.16 -0.04 2.12 2.44 1bfvH1 VAL 115 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 1bfvH1 VAL 115 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.52 1bfvH1 THR 116 H 0.02 0.77 0.24 -0.55 8.28 8.77 1bfvH1 THR 116 HA 0.07 0.12 0.93 -0.75 4.39 4.76 1bfvH1 THR 116 HB 0.04 -0.06 0.03 -0.04 4.32 4.28 1bfvH1 THR 116 HG23 0.06 0.01 -0.13 -0.04 1.22 1.12 1bfvH1 VAL 117 H 0.08 0.14 0.08 -0.55 8.24 7.99 1bfvH1 VAL 117 HA -0.04 0.26 0.62 -0.75 4.13 4.22 1bfvH1 VAL 117 HB -0.01 -0.02 -0.00 -0.04 2.12 2.04 1bfvH1 VAL 117 HG13 -0.44 -0.02 -0.54 -0.04 0.97 -0.07 1bfvH1 VAL 117 HG23 -0.04 0.03 -0.25 -0.04 0.95 0.65 1bfvH1 SER 118 H -0.03 0.78 0.36 -0.55 8.46 9.03 1bfvH1 SER 118 HA 0.29 0.15 0.87 -0.75 4.49 5.06 1bfvH1 SER 118 HB2 0.03 0.07 -0.08 -0.04 3.95 3.93 1bfvH1 SER 118 HB3 0.07 -0.02 -0.07 -0.04 3.93 3.87 1bfvH1 SER 119 H 0.22 0.27 0.08 -0.55 8.46 8.48 1bfvH1 SER 119 HA 0.11 0.17 0.73 -0.75 4.49 4.74 1bfvH1 SER 119 HB2 0.20 0.05 0.08 -0.04 3.95 4.24 1bfvH1 SER 119 HB3 0.68 -0.00 -0.04 -0.04 3.93 4.54