============================================================================= 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 -8.533 1.378 4.879 -99.200 -91.000 PHE 29 1.000 -11.182 -0.458 -0.530 -99.200 -91.000 TYR 32 0.840 -12.152 4.583 6.702 -99.200 -91.000 TYR 33 0.840 -17.417 9.124 1.217 -99.200 -91.000 TRP 36 1.040 -6.829 6.301 -7.697 -99.200 -91.000 TRP6 36 1.020 -4.779 5.136 -7.664 -99.200 -91.000 TYR 59 0.840 -12.859 16.899 -7.685 -99.200 -91.000 TYR 60 0.840 -14.491 11.175 -12.329 -99.200 -91.000 TYR 80 0.840 -9.550 -2.113 -9.874 -99.200 -91.000 PHE 88 1.000 4.079 13.929 -24.795 -99.200 -91.000 TYR 94 0.840 -1.075 9.283 -12.096 -99.200 -91.000 TYR 95 0.840 2.049 9.774 -3.799 -99.200 -91.000 TYR 101 0.840 -17.074 14.021 8.822 -99.200 -91.000 TYR 104 0.840 -14.920 17.737 4.466 -99.200 -91.000 TYR 108 0.840 -2.968 6.709 8.224 -99.200 -91.000 TRP 109 1.040 -1.309 11.176 1.397 -99.200 -91.000 TRP6 109 1.020 -1.225 12.444 -0.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bfvH1 GLN 1 HA -0.06 -0.10 0.24 -0.75 4.36 3.69 2bfvH1 GLN 1 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 2bfvH1 GLN 1 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.90 2bfvH1 GLN 1 HG2 -0.03 -0.02 -0.10 -0.04 2.40 2.21 2bfvH1 GLN 1 HG3 -0.07 0.14 -0.33 -0.04 2.39 2.09 2bfvH1 GLN 1 HE21 -0.02 -0.03 0.03 -0.04 6.97 6.91 2bfvH1 GLN 1 HE22 -0.08 0.14 0.04 -0.04 7.69 7.74 2bfvH1 VAL 2 H -0.21 0.05 0.10 -0.55 8.24 7.63 2bfvH1 VAL 2 HA 0.00 0.18 0.59 -0.75 4.13 4.14 2bfvH1 VAL 2 HB -0.85 -0.04 0.14 -0.04 2.12 1.34 2bfvH1 VAL 2 HG13 -0.41 -0.02 -0.24 -0.04 0.97 0.26 2bfvH1 VAL 2 HG23 -0.35 -0.01 -0.04 -0.04 0.95 0.50 2bfvH1 GLN 3 H 0.07 0.70 0.39 -0.55 8.47 9.08 2bfvH1 GLN 3 HA 0.01 0.12 0.83 -0.75 4.36 4.56 2bfvH1 GLN 3 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2bfvH1 GLN 3 HB3 0.01 -0.02 -0.09 -0.04 2.02 1.88 2bfvH1 GLN 3 HG2 -0.02 0.12 -0.46 -0.04 2.40 2.00 2bfvH1 GLN 3 HG3 -0.00 -0.04 -0.12 -0.04 2.39 2.18 2bfvH1 GLN 3 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2bfvH1 GLN 3 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.57 2bfvH1 LEU 4 H 0.05 0.29 0.17 -0.55 8.37 8.34 2bfvH1 LEU 4 HA 0.04 0.28 0.85 -0.75 4.35 4.76 2bfvH1 LEU 4 HB2 0.07 0.03 -0.20 -0.04 1.64 1.50 2bfvH1 LEU 4 HB3 0.01 -0.07 -0.15 -0.04 1.64 1.38 2bfvH1 LEU 4 HG 0.08 -0.03 -0.55 -0.04 1.64 1.10 2bfvH1 LEU 4 HD13 -0.02 -0.03 -0.47 -0.04 0.93 0.36 2bfvH1 LEU 4 HD23 0.16 0.02 -0.15 -0.04 0.89 0.88 2bfvH1 GLN 5 H 0.00 0.57 0.27 -0.55 8.47 8.77 2bfvH1 GLN 5 HA 0.07 0.08 1.18 -0.75 4.36 4.93 2bfvH1 GLN 5 HB2 0.03 0.03 -0.10 -0.04 2.15 2.07 2bfvH1 GLN 5 HB3 0.02 -0.03 0.14 -0.04 2.02 2.12 2bfvH1 GLN 5 HG2 0.06 0.13 -0.14 -0.04 2.40 2.41 2bfvH1 GLN 5 HG3 0.06 -0.03 0.17 -0.04 2.39 2.55 2bfvH1 GLN 5 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 2bfvH1 GLN 5 HE22 0.04 0.01 0.06 -0.04 7.69 7.76 2bfvH1 GLU 6 H 0.11 0.02 0.23 -0.55 8.60 8.42 2bfvH1 GLU 6 HA 0.18 0.34 1.07 -0.75 4.29 5.12 2bfvH1 GLU 6 HB2 0.21 -0.02 -0.12 -0.04 2.09 2.12 2bfvH1 GLU 6 HB3 0.43 0.12 0.08 -0.04 1.99 2.57 2bfvH1 GLU 6 HG2 0.44 0.10 -0.08 -0.04 2.34 2.76 2bfvH1 GLU 6 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 2bfvH1 SER 7 H 0.20 0.68 0.45 -0.55 8.46 9.25 2bfvH1 SER 7 HA 0.08 0.13 0.76 -0.75 4.49 4.70 2bfvH1 SER 7 HB2 0.05 -0.08 0.21 -0.04 3.95 4.09 2bfvH1 SER 7 HB3 0.06 0.09 -0.08 -0.04 3.93 3.97 2bfvH1 GLY 8 H 0.04 0.17 0.22 -0.55 8.43 8.31 2bfvH1 GLY 8 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 2bfvH1 GLY 8 HA3 0.00 0.23 0.78 -0.51 4.01 4.51 2bfvH1 GLY 9 H 0.02 -0.03 -0.09 -0.55 8.43 7.79 2bfvH1 GLY 9 HA2 -0.04 0.10 0.37 -0.51 4.01 3.92 2bfvH1 GLY 9 HA3 0.01 -0.01 0.17 -0.51 4.01 3.67 2bfvH1 GLY 10 H -0.00 0.43 0.43 -0.55 8.43 8.75 2bfvH1 GLY 10 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2bfvH1 GLY 10 HA3 -0.00 0.13 0.78 -0.51 4.01 4.41 2bfvH1 LEU 11 H -0.00 0.14 0.16 -0.55 8.37 8.12 2bfvH1 LEU 11 HA 0.00 0.34 0.82 -0.75 4.35 4.76 2bfvH1 LEU 11 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 2bfvH1 LEU 11 HB3 0.00 -0.03 0.13 -0.04 1.64 1.70 2bfvH1 LEU 11 HG 0.01 0.27 0.05 -0.04 1.64 1.92 2bfvH1 LEU 11 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 2bfvH1 LEU 11 HD23 0.00 -0.03 -0.22 -0.04 0.89 0.60 2bfvH1 VAL 12 H -0.02 0.57 0.23 -0.55 8.24 8.47 2bfvH1 VAL 12 HA -0.04 0.15 0.74 -0.75 4.13 4.23 2bfvH1 VAL 12 HB -0.07 0.02 -0.06 -0.04 2.12 1.97 2bfvH1 VAL 12 HG13 -0.07 0.03 -0.26 -0.04 0.97 0.62 2bfvH1 VAL 12 HG23 -0.06 -0.01 -0.33 -0.04 0.95 0.52 2bfvH1 ASN 13 H -0.05 0.14 0.11 -0.55 8.53 8.19 2bfvH1 ASN 13 HA -0.05 0.09 0.57 -0.75 4.76 4.62 2bfvH1 ASN 13 HB2 -0.05 -0.05 0.08 -0.04 2.88 2.81 2bfvH1 ASN 13 HB3 -0.05 0.12 0.02 -0.04 2.79 2.84 2bfvH1 ASN 13 HD21 -0.02 0.02 -0.00 -0.04 7.03 6.98 2bfvH1 ASN 13 HD22 -0.03 -0.00 0.03 -0.04 7.74 7.69 2bfvH1 LEU 14 H -0.10 0.53 0.36 -0.55 8.37 8.62 2bfvH1 LEU 14 HA -0.26 -0.02 0.29 -0.75 4.35 3.60 2bfvH1 LEU 14 HB2 -0.38 0.11 0.02 -0.04 1.64 1.35 2bfvH1 LEU 14 HB3 -0.15 -0.08 0.17 -0.04 1.64 1.54 2bfvH1 LEU 14 HG -0.25 0.12 0.01 -0.04 1.64 1.48 2bfvH1 LEU 14 HD13 -1.18 -0.03 -0.08 -0.04 0.93 -0.39 2bfvH1 LEU 14 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 2bfvH1 GLY 15 H -0.16 0.72 0.17 -0.55 8.43 8.62 2bfvH1 GLY 15 HA2 -0.09 0.07 0.30 -0.51 4.01 3.78 2bfvH1 GLY 15 HA3 -0.07 0.02 0.39 -0.51 4.01 3.84 2bfvH1 GLY 16 H -0.09 0.41 -0.61 -0.55 8.43 7.60 2bfvH1 GLY 16 HA2 -0.06 0.07 0.41 -0.51 4.01 3.92 2bfvH1 GLY 16 HA3 -0.07 0.02 0.32 -0.51 4.01 3.77 2bfvH1 SER 17 H -0.07 0.24 0.24 -0.55 8.46 8.33 2bfvH1 SER 17 HA -0.09 0.30 0.79 -0.75 4.49 4.73 2bfvH1 SER 17 HB2 -0.08 0.11 0.21 -0.04 3.95 4.15 2bfvH1 SER 17 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.80 2bfvH1 MET 18 H -0.11 0.64 0.39 -0.55 8.47 8.84 2bfvH1 MET 18 HA -0.10 0.11 0.72 -0.75 4.52 4.50 2bfvH1 MET 18 HB2 -0.15 0.07 -0.01 -0.04 2.15 2.02 2bfvH1 MET 18 HB3 -0.12 0.01 -0.26 -0.04 2.03 1.61 2bfvH1 MET 18 HG2 -0.17 0.05 0.02 -0.04 2.63 2.49 2bfvH1 MET 18 HG3 -0.24 -0.03 -0.26 -0.04 2.56 1.99 2bfvH1 MET 18 HE3 -0.48 -0.01 -0.13 -0.04 2.10 1.44 2bfvH1 THR 19 H -0.11 0.26 0.14 -0.55 8.28 8.03 2bfvH1 THR 19 HA -0.13 0.35 1.08 -0.75 4.39 4.92 2bfvH1 THR 19 HB -0.08 -0.03 0.09 -0.04 4.32 4.25 2bfvH1 THR 19 HG23 -0.11 -0.01 -0.17 -0.04 1.22 0.89 2bfvH1 LEU 20 H -0.23 0.76 0.35 -0.55 8.37 8.70 2bfvH1 LEU 20 HA -0.06 0.24 0.85 -0.75 4.35 4.62 2bfvH1 LEU 20 HB2 -0.90 -0.06 0.07 -0.04 1.64 0.71 2bfvH1 LEU 20 HB3 -0.34 0.03 0.04 -0.04 1.64 1.32 2bfvH1 LEU 20 HG -0.47 -0.03 -0.18 -0.04 1.64 0.92 2bfvH1 LEU 20 HD13 -0.67 -0.01 -0.13 -0.04 0.93 0.08 2bfvH1 LEU 20 HD23 -0.17 0.02 -0.31 -0.04 0.89 0.38 2bfvH1 SER 21 H 0.18 0.55 0.36 -0.55 8.46 9.00 2bfvH1 SER 21 HA 0.35 0.27 0.98 -0.75 4.49 5.34 2bfvH1 SER 21 HB2 0.16 -0.07 0.04 -0.04 3.95 4.03 2bfvH1 SER 21 HB3 0.14 0.00 -0.04 -0.04 3.93 3.98 2bfvH1 CYS 22 H 0.09 0.50 0.29 -0.55 8.50 8.82 2bfvH1 CYS 22 HA 0.07 0.21 0.72 -0.75 4.58 4.82 2bfvH1 CYS 22 HB2 -0.31 -0.02 -0.14 -0.04 2.97 2.46 2bfvH1 CYS 22 HB3 -0.10 0.04 0.04 -0.04 2.97 2.91 2bfvH1 VAL 23 H -0.02 0.61 0.30 -0.55 8.24 8.58 2bfvH1 VAL 23 HA -0.23 0.28 1.03 -0.75 4.13 4.47 2bfvH1 VAL 23 HB -0.08 -0.07 -0.01 -0.04 2.12 1.93 2bfvH1 VAL 23 HG13 -0.02 0.02 0.07 -0.04 0.97 1.00 2bfvH1 VAL 23 HG23 -0.14 0.05 0.01 -0.04 0.95 0.84 2bfvH1 ALA 24 H -0.39 0.66 0.39 -0.55 8.40 8.51 2bfvH1 ALA 24 HA -0.01 0.28 1.12 -0.75 4.34 4.97 2bfvH1 ALA 24 HB3 -0.22 -0.02 0.04 -0.04 1.41 1.16 2bfvH1 SER 25 H 0.01 0.68 0.43 -0.55 8.46 9.04 2bfvH1 SER 25 HA -0.18 0.06 0.74 -0.75 4.49 4.36 2bfvH1 SER 25 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.92 2bfvH1 SER 25 HB3 -0.08 0.08 -0.13 -0.04 3.93 3.75 2bfvH1 GLY 26 H -0.06 0.11 0.20 -0.55 8.43 8.13 2bfvH1 GLY 26 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2bfvH1 GLY 26 HA3 0.04 0.54 0.48 -0.51 4.01 4.56 2bfvH1 PHE 27 H -0.11 0.21 -0.03 -0.55 8.34 7.85 2bfvH1 PHE 27 HA 0.01 0.08 0.42 -0.75 4.62 4.37 2bfvH1 PHE 27 HB2 -0.09 -0.03 -0.01 -0.04 3.15 2.98 2bfvH1 PHE 27 HB3 -0.12 0.19 -0.33 -0.04 3.06 2.76 2bfvH1 PHE 27 HD2 -0.17 0.11 -0.42 -0.04 7.28 6.76 2bfvH1 PHE 27 HE2 -0.08 0.08 -0.14 -0.04 7.38 7.20 2bfvH1 PHE 27 HZ 0.09 0.01 -0.15 -0.04 7.32 7.23 2bfvH1 THR 28 H 0.28 0.19 0.04 -0.55 8.28 8.25 2bfvH1 THR 28 HA 0.03 0.09 0.47 -0.75 4.39 4.23 2bfvH1 THR 28 HB 0.24 -0.00 0.16 -0.04 4.32 4.67 2bfvH1 THR 28 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.18 2bfvH1 PHE 29 H -0.08 0.32 0.27 -0.55 8.34 8.29 2bfvH1 PHE 29 HA -0.29 0.07 0.31 -0.75 4.62 3.96 2bfvH1 PHE 29 HB2 -0.41 0.12 0.14 -0.04 3.15 2.96 2bfvH1 PHE 29 HB3 -0.15 -0.04 0.18 -0.04 3.06 3.01 2bfvH1 PHE 29 HD2 -0.15 -0.02 -0.04 -0.04 7.28 7.02 2bfvH1 PHE 29 HE2 -0.03 -0.06 -0.26 -0.04 7.38 7.00 2bfvH1 PHE 29 HZ -0.06 -0.02 -0.43 -0.04 7.32 6.77 2bfvH1 ASN 30 H 0.10 0.08 -0.11 -0.55 8.53 8.06 2bfvH1 ASN 30 HA -0.14 0.19 0.42 -0.75 4.76 4.48 2bfvH1 ASN 30 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 2bfvH1 ASN 30 HB3 0.07 -0.03 0.09 -0.04 2.79 2.88 2bfvH1 ASN 30 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 2bfvH1 ASN 30 HD22 0.06 0.03 0.00 -0.04 7.74 7.78 2bfvH1 THR 31 H 0.14 0.36 -0.45 -0.55 8.28 7.77 2bfvH1 THR 31 HA -0.03 0.11 0.71 -0.75 4.39 4.42 2bfvH1 THR 31 HB 0.02 0.12 0.05 -0.04 4.32 4.46 2bfvH1 THR 31 HG23 -0.22 -0.01 0.10 -0.04 1.22 1.04 2bfvH1 TYR 32 H 0.13 0.42 -0.16 -0.55 8.29 8.14 2bfvH1 TYR 32 HA 0.05 0.11 1.05 -0.75 4.56 5.02 2bfvH1 TYR 32 HB2 0.19 0.15 0.07 -0.04 3.06 3.43 2bfvH1 TYR 32 HB3 0.05 0.12 -0.03 -0.04 2.98 3.07 2bfvH1 TYR 32 HD2 0.13 0.29 0.00 -0.04 7.15 7.53 2bfvH1 TYR 32 HE2 0.08 -0.10 -0.01 -0.04 6.85 6.78 2bfvH1 TYR 33 H 0.26 0.15 0.23 -0.55 8.29 8.38 2bfvH1 TYR 33 HA -0.06 0.12 0.66 -0.75 4.56 4.53 2bfvH1 TYR 33 HB2 -0.02 -0.02 0.14 -0.04 3.06 3.12 2bfvH1 TYR 33 HB3 -0.05 0.08 0.08 -0.04 2.98 3.05 2bfvH1 TYR 33 HD2 -0.06 -0.01 -0.11 -0.04 7.15 6.92 2bfvH1 TYR 33 HE2 -0.06 0.04 -0.00 -0.04 6.85 6.79 2bfvH1 MET 34 H -0.01 0.52 0.32 -0.55 8.47 8.75 2bfvH1 MET 34 HA -0.05 0.14 0.96 -0.75 4.52 4.81 2bfvH1 MET 34 HB2 -0.04 -0.03 -0.05 -0.04 2.15 1.99 2bfvH1 MET 34 HB3 -0.10 0.02 0.06 -0.04 2.03 1.97 2bfvH1 MET 34 HG2 -0.10 0.05 -0.65 -0.04 2.63 1.90 2bfvH1 MET 34 HG3 -0.09 -0.02 -0.19 -0.04 2.56 2.22 2bfvH1 MET 34 HE3 0.10 -0.02 -0.20 -0.04 2.10 1.94 2bfvH1 SER 35 H -0.20 0.50 0.34 -0.55 8.46 8.56 2bfvH1 SER 35 HA 0.02 0.28 0.84 -0.75 4.49 4.88 2bfvH1 SER 35 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 2bfvH1 SER 35 HB3 -0.08 -0.07 -0.24 -0.04 3.93 3.50 2bfvH1 TRP 36 H 0.21 0.51 0.32 -0.55 7.97 8.46 2bfvH1 TRP 36 HA 0.07 0.30 0.95 -0.75 4.62 5.20 2bfvH1 TRP 36 HB2 0.12 -0.06 0.07 -0.04 3.23 3.32 2bfvH1 TRP 36 HB3 0.19 0.01 -0.05 -0.04 3.23 3.33 2bfvH1 TRP 36 HD1 0.09 -0.02 -0.26 -0.04 7.22 6.99 2bfvH1 TRP 36 HE1 0.09 0.10 -0.61 -0.04 10.20 9.74 2bfvH1 TRP 36 HE3 0.22 0.08 -0.29 -0.04 7.59 7.55 2bfvH1 TRP 36 HZ2 0.06 0.15 -0.56 -0.04 7.44 7.05 2bfvH1 TRP 36 HZ3 0.13 0.00 -0.37 -0.04 7.13 6.86 2bfvH1 TRP 36 HH2 0.07 0.14 -0.36 -0.04 7.19 7.00 2bfvH1 VAL 37 H 0.32 0.92 0.38 -0.55 8.24 9.31 2bfvH1 VAL 37 HA 0.18 0.15 1.04 -0.75 4.13 4.75 2bfvH1 VAL 37 HB 0.15 -0.00 -0.03 -0.04 2.12 2.19 2bfvH1 VAL 37 HG13 0.37 0.01 -0.20 -0.04 0.97 1.11 2bfvH1 VAL 37 HG23 -0.28 -0.02 -0.27 -0.04 0.95 0.34 2bfvH1 ARG 38 H 0.14 0.58 0.37 -0.55 8.46 9.00 2bfvH1 ARG 38 HA -0.05 0.36 1.25 -0.75 4.34 5.14 2bfvH1 ARG 38 HB2 -0.51 0.01 -0.13 -0.04 1.90 1.23 2bfvH1 ARG 38 HB3 -0.82 -0.03 -0.12 -0.04 1.80 0.78 2bfvH1 ARG 38 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.52 2bfvH1 ARG 38 HG3 -0.04 -0.04 -0.09 -0.04 1.67 1.45 2bfvH1 ARG 38 HD2 -0.15 0.07 -0.22 -0.04 3.22 2.88 2bfvH1 ARG 38 HD3 -0.22 0.00 -0.16 -0.04 3.22 2.79 2bfvH1 GLN 39 H -0.05 0.65 0.32 -0.55 8.47 8.85 2bfvH1 GLN 39 HA 0.08 0.29 0.85 -0.75 4.36 4.82 2bfvH1 GLN 39 HB2 0.27 -0.02 -0.11 -0.04 2.15 2.25 2bfvH1 GLN 39 HB3 0.17 -0.03 0.14 -0.04 2.02 2.26 2bfvH1 GLN 39 HG2 0.06 0.01 -0.20 -0.04 2.40 2.24 2bfvH1 GLN 39 HG3 0.07 0.01 -0.21 -0.04 2.39 2.22 2bfvH1 GLN 39 HE21 0.10 0.01 -0.06 -0.04 6.97 6.97 2bfvH1 GLN 39 HE22 0.14 -0.05 -0.06 -0.04 7.69 7.68 2bfvH1 THR 40 H 0.03 0.65 0.26 -0.55 8.28 8.66 2bfvH1 THR 40 HA 0.00 0.27 0.72 -0.75 4.39 4.63 2bfvH1 THR 40 HB 0.02 0.06 0.17 -0.04 4.32 4.54 2bfvH1 THR 40 HG23 0.01 0.06 -0.00 -0.04 1.22 1.25 2bfvH1 PRO 41 HA 0.02 0.13 0.36 -0.51 4.44 4.43 2bfvH1 PRO 41 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 2bfvH1 PRO 41 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 2bfvH1 PRO 41 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 2bfvH1 PRO 41 HG3 0.03 0.04 0.01 -0.04 2.03 2.06 2bfvH1 PRO 41 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2bfvH1 PRO 41 HD3 0.03 0.40 0.29 -0.04 3.65 4.33 2bfvH1 GLU 42 H 0.02 0.04 -0.50 -0.55 8.60 7.61 2bfvH1 GLU 42 HA 0.01 0.14 0.51 -0.75 4.29 4.21 2bfvH1 GLU 42 HB2 0.02 -0.09 -0.00 -0.04 2.09 1.98 2bfvH1 GLU 42 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 2bfvH1 GLU 42 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 2bfvH1 GLU 42 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 2bfvH1 LYS 43 H 0.02 0.58 -0.20 -0.55 8.42 8.26 2bfvH1 LYS 43 HA 0.03 0.07 0.21 -0.75 4.32 3.87 2bfvH1 LYS 43 HB2 0.01 0.28 0.38 -0.04 1.87 2.50 2bfvH1 LYS 43 HB3 0.01 -0.07 0.17 -0.04 1.79 1.85 2bfvH1 LYS 43 HG2 0.01 0.06 -0.47 -0.04 1.46 1.02 2bfvH1 LYS 43 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 2bfvH1 LYS 43 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 2bfvH1 LYS 43 HD3 0.02 0.04 -0.16 -0.04 1.68 1.53 2bfvH1 LYS 43 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 2bfvH1 LYS 43 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 2bfvH1 THR 44 H 0.03 -0.06 -0.21 -0.55 8.28 7.49 2bfvH1 THR 44 HA 0.03 0.09 0.58 -0.75 4.39 4.33 2bfvH1 THR 44 HB 0.03 -0.11 0.05 -0.04 4.32 4.25 2bfvH1 THR 44 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 2bfvH1 LEU 45 H 0.05 0.17 0.21 -0.55 8.37 8.25 2bfvH1 LEU 45 HA 0.11 0.39 0.94 -0.75 4.35 5.03 2bfvH1 LEU 45 HB2 0.09 -0.03 0.09 -0.04 1.64 1.76 2bfvH1 LEU 45 HB3 0.19 -0.03 -0.07 -0.04 1.64 1.69 2bfvH1 LEU 45 HG 0.05 0.08 -0.10 -0.04 1.64 1.63 2bfvH1 LEU 45 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2bfvH1 LEU 45 HD23 0.19 0.00 -0.18 -0.04 0.89 0.85 2bfvH1 GLU 46 H 0.12 0.53 0.34 -0.55 8.60 9.04 2bfvH1 GLU 46 HA 0.10 0.15 0.85 -0.75 4.29 4.63 2bfvH1 GLU 46 HB2 0.07 0.04 -0.16 -0.04 2.09 2.00 2bfvH1 GLU 46 HB3 0.07 -0.01 -0.01 -0.04 1.99 2.00 2bfvH1 GLU 46 HG2 0.13 0.05 -0.52 -0.04 2.34 1.96 2bfvH1 GLU 46 HG3 0.11 -0.02 -0.01 -0.04 2.34 2.37 2bfvH1 LEU 47 H 0.12 0.18 0.10 -0.55 8.37 8.22 2bfvH1 LEU 47 HA 0.13 0.12 0.73 -0.75 4.35 4.57 2bfvH1 LEU 47 HB2 0.04 0.00 0.01 -0.04 1.64 1.66 2bfvH1 LEU 47 HB3 0.10 -0.00 0.10 -0.04 1.64 1.80 2bfvH1 LEU 47 HG 0.29 -0.01 -0.42 -0.04 1.64 1.46 2bfvH1 LEU 47 HD13 0.04 0.08 -0.09 -0.04 0.93 0.93 2bfvH1 LEU 47 HD23 -0.19 -0.00 -0.16 -0.04 0.89 0.50 2bfvH1 VAL 48 H 0.22 0.51 0.36 -0.55 8.24 8.78 2bfvH1 VAL 48 HA 0.17 0.06 0.51 -0.75 4.13 4.12 2bfvH1 VAL 48 HB 0.29 0.04 -0.01 -0.04 2.12 2.40 2bfvH1 VAL 48 HG13 0.17 -0.00 -0.18 -0.04 0.97 0.91 2bfvH1 VAL 48 HG23 0.16 0.01 -0.13 -0.04 0.95 0.95 2bfvH1 ALA 49 H 0.27 0.25 0.17 -0.55 8.40 8.55 2bfvH1 ALA 49 HA 0.14 0.29 0.53 -0.75 4.34 4.55 2bfvH1 ALA 49 HB3 0.26 0.02 -0.09 -0.04 1.41 1.57 2bfvH1 ALA 50 H 0.01 0.54 0.32 -0.55 8.40 8.72 2bfvH1 ALA 50 HA 0.03 0.36 0.90 -0.75 4.34 4.88 2bfvH1 ALA 50 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 2bfvH1 ILE 51 H -0.04 0.66 0.36 -0.55 8.25 8.67 2bfvH1 ILE 51 HA -0.13 0.11 0.67 -0.75 4.18 4.07 2bfvH1 ILE 51 HB 0.02 0.03 -0.32 -0.04 1.89 1.58 2bfvH1 ILE 51 HG12 -0.09 0.05 -0.19 -0.04 1.49 1.22 2bfvH1 ILE 51 HG13 -0.04 -0.00 -0.56 -0.04 1.21 0.57 2bfvH1 ILE 51 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.72 2bfvH1 ILE 51 HD13 0.05 0.01 -0.33 -0.04 0.88 0.56 2bfvH1 ASN 52 H -0.27 0.49 0.19 -0.55 8.53 8.40 2bfvH1 ASN 52 HA -1.28 0.13 0.72 -0.75 4.76 3.57 2bfvH1 ASN 52 HB2 -0.93 -0.03 0.14 -0.04 2.88 2.02 2bfvH1 ASN 52 HB3 -0.89 0.08 0.05 -0.04 2.79 1.98 2bfvH1 ASN 52 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.87 2bfvH1 ASN 52 HD22 -0.20 0.03 -0.01 -0.04 7.74 7.52 2bfvH1 SER 53 H -0.20 0.15 0.02 -0.55 8.46 7.88 2bfvH1 SER 53 HA -0.07 0.27 0.20 -0.75 4.49 4.14 2bfvH1 SER 53 HB2 0.01 -0.09 0.02 -0.04 3.95 3.84 2bfvH1 SER 53 HB3 0.01 0.48 0.10 -0.04 3.93 4.49 2bfvH1 ASP 54 H -0.10 -0.02 -0.26 -0.55 8.40 7.48 2bfvH1 ASP 54 HA -0.03 0.11 0.48 -0.75 4.63 4.44 2bfvH1 ASP 54 HB2 -0.07 -0.08 -0.03 -0.04 2.71 2.49 2bfvH1 ASP 54 HB3 -0.03 0.05 0.04 -0.04 2.70 2.71 2bfvH1 GLY 55 H -0.10 0.65 -0.36 -0.55 8.43 8.07 2bfvH1 GLY 55 HA2 -0.02 0.01 0.19 -0.51 4.01 3.67 2bfvH1 GLY 55 HA3 0.01 0.09 0.51 -0.51 4.01 4.10 2bfvH1 GLU 56 H -0.11 -0.02 -0.05 -0.55 8.60 7.87 2bfvH1 GLU 56 HA -0.02 0.30 0.92 -0.75 4.29 4.74 2bfvH1 GLU 56 HB2 -0.03 0.10 -0.17 -0.04 2.09 1.94 2bfvH1 GLU 56 HB3 -0.08 -0.16 -0.03 -0.04 1.99 1.69 2bfvH1 GLU 56 HG2 -0.06 0.05 -0.27 -0.04 2.34 2.02 2bfvH1 GLU 56 HG3 -0.02 0.07 -0.01 -0.04 2.34 2.33 2bfvH1 PRO 57 HA -0.16 0.20 0.76 -0.51 4.44 4.73 2bfvH1 PRO 57 HB2 -0.21 -0.01 0.12 -0.04 2.28 2.13 2bfvH1 PRO 57 HB3 -0.39 0.06 0.18 -0.04 2.02 1.83 2bfvH1 PRO 57 HG2 0.10 0.01 0.17 -0.04 2.03 2.27 2bfvH1 PRO 57 HG3 0.06 0.26 0.21 -0.04 2.03 2.52 2bfvH1 PRO 57 HD2 -0.00 0.08 0.26 -0.04 3.68 3.97 2bfvH1 PRO 57 HD3 0.01 0.30 0.32 -0.04 3.65 4.24 2bfvH1 ILE 58 H -0.14 0.35 0.16 -0.55 8.25 8.07 2bfvH1 ILE 58 HA -0.05 0.19 0.79 -0.75 4.18 4.35 2bfvH1 ILE 58 HB -0.01 0.00 0.10 -0.04 1.89 1.94 2bfvH1 ILE 58 HG12 -0.08 -0.03 -0.38 -0.04 1.49 0.95 2bfvH1 ILE 58 HG13 0.01 0.02 -0.28 -0.04 1.21 0.93 2bfvH1 ILE 58 HG23 -0.19 0.03 -0.07 -0.04 0.93 0.65 2bfvH1 ILE 58 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 2bfvH1 TYR 59 H -0.22 0.22 0.07 -0.55 8.29 7.81 2bfvH1 TYR 59 HA -0.09 0.09 0.43 -0.75 4.56 4.23 2bfvH1 TYR 59 HB2 -0.04 0.21 -0.07 -0.04 3.06 3.12 2bfvH1 TYR 59 HB3 -0.07 -0.15 -0.15 -0.04 2.98 2.57 2bfvH1 TYR 59 HD2 0.01 -0.05 -0.21 -0.04 7.15 6.86 2bfvH1 TYR 59 HE2 0.05 0.09 -0.17 -0.04 6.85 6.79 2bfvH1 TYR 60 H -0.59 0.28 0.11 -0.55 8.29 7.54 2bfvH1 TYR 60 HA -0.39 0.29 0.70 -0.75 4.56 4.40 2bfvH1 TYR 60 HB2 -0.19 -0.06 0.04 -0.04 3.06 2.81 2bfvH1 TYR 60 HB3 -0.17 0.09 -0.05 -0.04 2.98 2.82 2bfvH1 TYR 60 HD2 -0.06 0.08 0.04 -0.04 7.15 7.17 2bfvH1 TYR 60 HE2 -0.00 -0.05 -0.09 -0.04 6.85 6.67 2bfvH1 PRO 61 HA -0.05 0.04 0.50 -0.51 4.44 4.42 2bfvH1 PRO 61 HB2 0.04 -0.13 -0.00 -0.04 2.28 2.14 2bfvH1 PRO 61 HB3 0.11 0.08 0.12 -0.04 2.02 2.29 2bfvH1 PRO 61 HG2 0.04 -0.05 0.05 -0.04 2.03 2.03 2bfvH1 PRO 61 HG3 0.10 0.16 0.10 -0.04 2.03 2.35 2bfvH1 PRO 61 HD2 0.05 0.18 0.28 -0.04 3.68 4.15 2bfvH1 PRO 61 HD3 -0.06 0.22 0.06 -0.04 3.65 3.83 2bfvH1 ASP 62 H 0.03 0.14 0.21 -0.55 8.40 8.24 2bfvH1 ASP 62 HA -0.00 0.13 0.47 -0.75 4.63 4.48 2bfvH1 ASP 62 HB2 0.03 -0.06 0.19 -0.04 2.71 2.83 2bfvH1 ASP 62 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 2bfvH1 THR 63 H 0.02 0.04 -0.07 -0.55 8.28 7.71 2bfvH1 THR 63 HA 0.00 0.09 0.33 -0.75 4.39 4.06 2bfvH1 THR 63 HB 0.02 0.04 0.00 -0.04 4.32 4.34 2bfvH1 THR 63 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 2bfvH1 LEU 64 H -0.02 0.15 -0.64 -0.55 8.37 7.31 2bfvH1 LEU 64 HA -0.04 0.14 0.78 -0.75 4.35 4.47 2bfvH1 LEU 64 HB2 -0.02 0.10 -0.02 -0.04 1.64 1.66 2bfvH1 LEU 64 HB3 -0.05 -0.07 -0.01 -0.04 1.64 1.47 2bfvH1 LEU 64 HG 0.03 -0.11 -0.19 -0.04 1.64 1.32 2bfvH1 LEU 64 HD13 0.07 0.02 -0.04 -0.04 0.93 0.94 2bfvH1 LEU 64 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 2bfvH1 LYS 65 H -0.06 0.39 -0.00 -0.55 8.42 8.19 2bfvH1 LYS 65 HA -0.28 -0.02 0.37 -0.75 4.32 3.64 2bfvH1 LYS 65 HB2 -0.04 0.02 0.12 -0.04 1.87 1.92 2bfvH1 LYS 65 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.70 2bfvH1 LYS 65 HG2 0.08 -0.07 -0.01 -0.04 1.46 1.42 2bfvH1 LYS 65 HG3 -0.02 0.22 -0.06 -0.04 1.46 1.56 2bfvH1 LYS 65 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2bfvH1 LYS 65 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 2bfvH1 LYS 65 HE2 0.16 -0.03 -0.01 -0.04 2.99 3.07 2bfvH1 LYS 65 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2bfvH1 GLY 66 H -0.27 0.14 0.18 -0.55 8.43 7.93 2bfvH1 GLY 66 HA2 -0.11 -0.02 0.38 -0.51 4.01 3.75 2bfvH1 GLY 66 HA3 -0.09 0.20 0.76 -0.51 4.01 4.37 2bfvH1 ARG 67 H -0.12 0.45 -0.02 -0.55 8.46 8.22 2bfvH1 ARG 67 HA -0.10 0.18 0.89 -0.75 4.34 4.56 2bfvH1 ARG 67 HB2 -0.08 0.07 0.21 -0.04 1.90 2.07 2bfvH1 ARG 67 HB3 -0.07 -0.04 -0.07 -0.04 1.80 1.58 2bfvH1 ARG 67 HG2 -0.07 0.04 0.04 -0.04 1.67 1.64 2bfvH1 ARG 67 HG3 -0.06 -0.03 -0.01 -0.04 1.67 1.52 2bfvH1 ARG 67 HD2 -0.05 0.22 -0.01 -0.04 3.22 3.34 2bfvH1 ARG 67 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2bfvH1 VAL 68 H -0.25 0.16 -0.07 -0.55 8.24 7.53 2bfvH1 VAL 68 HA -0.12 0.34 1.12 -0.75 4.13 4.71 2bfvH1 VAL 68 HB -0.09 -0.02 -0.07 -0.04 2.12 1.90 2bfvH1 VAL 68 HG13 -0.42 0.06 -0.10 -0.04 0.97 0.47 2bfvH1 VAL 68 HG23 0.05 -0.01 -0.16 -0.04 0.95 0.80 2bfvH1 THR 69 H -0.06 0.66 0.35 -0.55 8.28 8.68 2bfvH1 THR 69 HA 0.07 0.12 0.82 -0.75 4.39 4.65 2bfvH1 THR 69 HB -0.02 -0.05 0.04 -0.04 4.32 4.24 2bfvH1 THR 69 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.05 2bfvH1 ILE 70 H 0.30 0.28 0.15 -0.55 8.25 8.44 2bfvH1 ILE 70 HA 0.21 0.32 0.99 -0.75 4.18 4.94 2bfvH1 ILE 70 HB 0.28 -0.04 -0.10 -0.04 1.89 1.98 2bfvH1 ILE 70 HG12 0.25 -0.00 -0.23 -0.04 1.49 1.46 2bfvH1 ILE 70 HG13 0.53 0.21 0.02 -0.04 1.21 1.93 2bfvH1 ILE 70 HG23 0.05 0.00 -0.07 -0.04 0.93 0.87 2bfvH1 ILE 70 HD13 0.26 -0.04 -0.46 -0.04 0.88 0.60 2bfvH1 SER 71 H 0.27 0.48 0.20 -0.55 8.46 8.86 2bfvH1 SER 71 HA 0.14 0.19 0.61 -0.75 4.49 4.67 2bfvH1 SER 71 HB2 0.17 0.03 0.09 -0.04 3.95 4.20 2bfvH1 SER 71 HB3 0.13 0.07 -0.17 -0.04 3.93 3.92 2bfvH1 ARG 72 H 0.15 0.36 0.22 -0.55 8.46 8.64 2bfvH1 ARG 72 HA 0.09 0.20 0.89 -0.75 4.34 4.76 2bfvH1 ARG 72 HB2 0.29 0.03 -0.06 -0.04 1.90 2.12 2bfvH1 ARG 72 HB3 0.13 0.02 -0.14 -0.04 1.80 1.76 2bfvH1 ARG 72 HG2 0.06 -0.05 0.05 -0.04 1.67 1.69 2bfvH1 ARG 72 HG3 0.09 -0.08 -0.17 -0.04 1.67 1.46 2bfvH1 ARG 72 HD2 -0.05 -0.03 -0.15 -0.04 3.22 2.95 2bfvH1 ARG 72 HD3 -0.05 -0.01 -0.13 -0.04 3.22 2.99 2bfvH1 ASP 73 H 0.04 0.94 0.19 -0.55 8.40 9.01 2bfvH1 ASP 73 HA 0.12 0.18 0.83 -0.75 4.63 5.00 2bfvH1 ASP 73 HB2 0.27 0.09 -0.01 -0.04 2.71 3.02 2bfvH1 ASP 73 HB3 0.10 -0.01 0.19 -0.04 2.70 2.95 2bfvH1 ASN 74 H 0.13 0.32 -0.02 -0.55 8.53 8.42 2bfvH1 ASN 74 HA 0.40 0.08 0.34 -0.75 4.76 4.82 2bfvH1 ASN 74 HB2 0.09 0.01 0.13 -0.04 2.88 3.07 2bfvH1 ASN 74 HB3 0.12 0.01 0.01 -0.04 2.79 2.89 2bfvH1 ASN 74 HD21 -0.02 0.53 0.16 -0.04 7.03 7.67 2bfvH1 ASN 74 HD22 0.04 -0.07 0.05 -0.04 7.74 7.72 2bfvH1 ALA 75 H 0.06 0.08 -0.17 -0.55 8.40 7.83 2bfvH1 ALA 75 HA 0.02 0.10 0.43 -0.75 4.34 4.13 2bfvH1 ALA 75 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 2bfvH1 LYS 76 H 0.00 0.19 -0.26 -0.55 8.42 7.79 2bfvH1 LYS 76 HA -0.04 0.15 0.66 -0.75 4.32 4.33 2bfvH1 LYS 76 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 2bfvH1 LYS 76 HB3 -0.06 0.00 0.00 -0.04 1.79 1.69 2bfvH1 LYS 76 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2bfvH1 LYS 76 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.36 2bfvH1 LYS 76 HD2 0.14 -0.04 -0.00 -0.04 1.69 1.74 2bfvH1 LYS 76 HD3 0.12 0.01 -0.02 -0.04 1.68 1.75 2bfvH1 LYS 76 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2bfvH1 LYS 76 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2bfvH1 LYS 77 H -0.12 0.10 -0.31 -0.55 8.42 7.54 2bfvH1 LYS 77 HA -0.67 -0.03 0.35 -0.75 4.32 3.22 2bfvH1 LYS 77 HB2 -0.29 0.24 -0.02 -0.04 1.87 1.76 2bfvH1 LYS 77 HB3 -0.60 -0.00 0.41 -0.04 1.79 1.56 2bfvH1 LYS 77 HG2 -0.22 -0.17 0.13 -0.04 1.46 1.16 2bfvH1 LYS 77 HG3 -0.13 0.13 0.01 -0.04 1.46 1.42 2bfvH1 LYS 77 HD2 -0.14 0.03 -0.01 -0.04 1.69 1.53 2bfvH1 LYS 77 HD3 -0.22 0.16 0.16 -0.04 1.68 1.74 2bfvH1 LYS 77 HE2 -0.07 -0.01 0.05 -0.04 2.99 2.92 2bfvH1 LYS 77 HE3 -0.09 -0.02 0.06 -0.04 2.99 2.90 2bfvH1 THR 78 H -0.29 0.29 -0.03 -0.55 8.28 7.69 2bfvH1 THR 78 HA -0.39 0.41 1.15 -0.75 4.39 4.80 2bfvH1 THR 78 HB -0.33 -0.12 -0.03 -0.04 4.32 3.80 2bfvH1 THR 78 HG23 -0.48 -0.01 -0.18 -0.04 1.22 0.52 2bfvH1 LEU 79 H -0.17 0.77 0.41 -0.55 8.37 8.83 2bfvH1 LEU 79 HA 0.06 0.16 0.91 -0.75 4.35 4.73 2bfvH1 LEU 79 HB2 0.27 -0.02 -0.05 -0.04 1.64 1.80 2bfvH1 LEU 79 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 2bfvH1 LEU 79 HG 0.43 0.15 -0.17 -0.04 1.64 2.01 2bfvH1 LEU 79 HD13 0.12 0.01 -0.14 -0.04 0.93 0.88 2bfvH1 LEU 79 HD23 -0.49 -0.04 -0.17 -0.04 0.89 0.15 2bfvH1 TYR 80 H 0.27 0.81 0.35 -0.55 8.29 9.16 2bfvH1 TYR 80 HA 0.30 0.40 1.13 -0.75 4.56 5.64 2bfvH1 TYR 80 HB2 0.11 -0.12 -0.08 -0.04 3.06 2.93 2bfvH1 TYR 80 HB3 0.05 0.06 -0.03 -0.04 2.98 3.01 2bfvH1 TYR 80 HD2 0.09 0.06 -0.21 -0.04 7.15 7.05 2bfvH1 TYR 80 HE2 0.05 -0.02 -0.16 -0.04 6.85 6.68 2bfvH1 LEU 81 H -0.01 0.67 0.33 -0.55 8.37 8.82 2bfvH1 LEU 81 HA -0.15 0.29 0.87 -0.75 4.35 4.61 2bfvH1 LEU 81 HB2 -2.21 -0.01 -0.13 -0.04 1.64 -0.74 2bfvH1 LEU 81 HB3 -1.19 -0.10 0.06 -0.04 1.64 0.38 2bfvH1 LEU 81 HG -0.43 -0.00 -0.31 -0.04 1.64 0.85 2bfvH1 LEU 81 HD13 -0.11 0.07 -0.07 -0.04 0.93 0.78 2bfvH1 LEU 81 HD23 -0.43 -0.02 -0.15 -0.04 0.89 0.24 2bfvH1 GLN 82 H -0.08 0.84 0.36 -0.55 8.47 9.04 2bfvH1 GLN 82 HA -0.15 0.39 1.20 -0.75 4.36 5.05 2bfvH1 GLN 82 HB2 -0.06 -0.07 0.08 -0.04 2.15 2.06 2bfvH1 GLN 82 HB3 -0.09 0.03 -0.03 -0.04 2.02 1.89 2bfvH1 GLN 82 HG2 -0.11 0.13 0.15 -0.04 2.40 2.53 2bfvH1 GLN 82 HG3 -0.07 -0.11 -0.32 -0.04 2.39 1.85 2bfvH1 GLN 82 HE21 -0.07 -0.01 -0.09 -0.04 6.97 6.75 2bfvH1 GLN 82 HE22 -0.05 -0.01 -0.10 -0.04 7.69 7.49 2bfvH1 MET 83 H -0.16 0.40 0.30 -0.55 8.47 8.46 2bfvH1 MET 83 HA -0.11 0.60 1.12 -0.75 4.52 5.38 2bfvH1 MET 83 HB2 -0.18 -0.10 0.03 -0.04 2.15 1.86 2bfvH1 MET 83 HB3 -0.10 0.04 -0.06 -0.04 2.03 1.86 2bfvH1 MET 83 HG2 -0.07 0.14 -0.02 -0.04 2.63 2.64 2bfvH1 MET 83 HG3 -0.11 -0.09 -0.16 -0.04 2.56 2.17 2bfvH1 MET 83 HE3 0.11 -0.01 -0.12 -0.04 2.10 2.05 2bfvH1 SER 84 H -0.09 0.61 0.37 -0.55 8.46 8.80 2bfvH1 SER 84 HA -0.08 0.17 0.98 -0.75 4.49 4.80 2bfvH1 SER 84 HB2 -0.06 -0.04 0.15 -0.04 3.95 3.96 2bfvH1 SER 84 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 2bfvH1 SER 85 H -0.06 0.22 0.15 -0.55 8.46 8.22 2bfvH1 SER 85 HA -0.06 0.19 0.33 -0.75 4.49 4.19 2bfvH1 SER 85 HB2 -0.05 0.06 -0.00 -0.04 3.95 3.92 2bfvH1 SER 85 HB3 -0.05 -0.04 0.17 -0.04 3.93 3.97 2bfvH1 LEU 86 H -0.08 0.38 -0.37 -0.55 8.37 7.74 2bfvH1 LEU 86 HA -0.07 0.04 0.25 -0.75 4.35 3.82 2bfvH1 LEU 86 HB2 -0.11 -0.06 -0.08 -0.04 1.64 1.35 2bfvH1 LEU 86 HB3 -0.10 0.01 -0.17 -0.04 1.64 1.33 2bfvH1 LEU 86 HG -0.09 0.16 -0.41 -0.04 1.64 1.25 2bfvH1 LEU 86 HD13 -0.09 -0.03 -0.34 -0.04 0.93 0.43 2bfvH1 LEU 86 HD23 -0.08 0.00 -0.16 -0.04 0.89 0.61 2bfvH1 ASN 87 H -0.07 0.17 0.21 -0.55 8.53 8.29 2bfvH1 ASN 87 HA -0.25 0.16 0.71 -0.75 4.76 4.63 2bfvH1 ASN 87 HB2 -0.00 -0.19 0.23 -0.04 2.88 2.87 2bfvH1 ASN 87 HB3 -0.06 0.17 0.12 -0.04 2.79 2.98 2bfvH1 ASN 87 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 2bfvH1 ASN 87 HD22 -0.03 0.15 -0.01 -0.04 7.74 7.81 2bfvH1 PHE 88 H 0.01 0.22 0.14 -0.55 8.34 8.16 2bfvH1 PHE 88 HA 0.02 0.12 0.45 -0.75 4.62 4.46 2bfvH1 PHE 88 HB2 0.01 0.02 0.09 -0.04 3.15 3.24 2bfvH1 PHE 88 HB3 0.01 0.07 0.11 -0.04 3.06 3.22 2bfvH1 PHE 88 HD2 0.01 0.05 -0.01 -0.04 7.28 7.28 2bfvH1 PHE 88 HE2 0.00 0.01 -0.10 -0.04 7.38 7.25 2bfvH1 PHE 88 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 2bfvH1 GLU 89 H 0.11 0.08 -0.20 -0.55 8.60 8.04 2bfvH1 GLU 89 HA 0.09 0.14 0.43 -0.75 4.29 4.19 2bfvH1 GLU 89 HB2 0.06 0.04 0.07 -0.04 2.09 2.22 2bfvH1 GLU 89 HB3 0.07 -0.04 0.06 -0.04 1.99 2.03 2bfvH1 GLU 89 HG2 0.04 -0.08 -0.16 -0.04 2.34 2.10 2bfvH1 GLU 89 HG3 0.05 0.09 -0.67 -0.04 2.34 1.77 2bfvH1 ASP 90 H 0.06 0.15 -0.52 -0.55 8.40 7.55 2bfvH1 ASP 90 HA 0.14 0.10 0.41 -0.75 4.63 4.53 2bfvH1 ASP 90 HB2 0.01 0.24 0.05 -0.04 2.71 2.97 2bfvH1 ASP 90 HB3 0.07 -0.01 0.00 -0.04 2.70 2.72 2bfvH1 THR 91 H 0.10 0.26 -0.36 -0.55 8.28 7.74 2bfvH1 THR 91 HA 0.11 0.25 0.69 -0.75 4.39 4.69 2bfvH1 THR 91 HB 0.10 0.05 0.23 -0.04 4.32 4.66 2bfvH1 THR 91 HG23 0.07 -0.01 0.07 -0.04 1.22 1.31 2bfvH1 ALA 92 H 0.16 0.56 0.46 -0.55 8.40 9.02 2bfvH1 ALA 92 HA 0.00 0.07 0.46 -0.75 4.34 4.11 2bfvH1 ALA 92 HB3 -0.19 0.03 -0.27 -0.04 1.41 0.94 2bfvH1 LEU 93 H -0.08 0.66 0.31 -0.55 8.37 8.71 2bfvH1 LEU 93 HA 0.03 0.11 0.74 -0.75 4.35 4.47 2bfvH1 LEU 93 HB2 -0.02 0.00 0.02 -0.04 1.64 1.61 2bfvH1 LEU 93 HB3 -0.05 0.02 0.23 -0.04 1.64 1.80 2bfvH1 LEU 93 HG -0.56 -0.02 -0.22 -0.04 1.64 0.80 2bfvH1 LEU 93 HD13 -0.06 0.01 -0.23 -0.04 0.93 0.61 2bfvH1 LEU 93 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 2bfvH1 TYR 94 H 0.22 0.87 0.39 -0.55 8.29 9.21 2bfvH1 TYR 94 HA 0.16 0.23 0.99 -0.75 4.56 5.19 2bfvH1 TYR 94 HB2 0.07 0.02 0.12 -0.04 3.06 3.23 2bfvH1 TYR 94 HB3 0.25 -0.01 -0.08 -0.04 2.98 3.10 2bfvH1 TYR 94 HD2 0.01 0.03 -0.12 -0.04 7.15 7.03 2bfvH1 TYR 94 HE2 -0.02 0.08 -0.07 -0.04 6.85 6.81 2bfvH1 TYR 95 H 0.47 0.89 0.42 -0.55 8.29 9.52 2bfvH1 TYR 95 HA 0.28 0.06 0.97 -0.75 4.56 5.12 2bfvH1 TYR 95 HB2 0.32 -0.05 -0.06 -0.04 3.06 3.23 2bfvH1 TYR 95 HB3 0.32 0.06 -0.10 -0.04 2.98 3.22 2bfvH1 TYR 95 HD2 0.34 0.02 -0.31 -0.04 7.15 7.16 2bfvH1 TYR 95 HE2 0.11 0.13 -0.20 -0.04 6.85 6.85 2bfvH1 CYS 96 H -0.02 0.06 0.19 -0.55 8.50 8.18 2bfvH1 CYS 96 HA -0.84 0.38 0.90 -0.75 4.58 4.26 2bfvH1 CYS 96 HB2 -0.60 0.08 0.06 -0.04 2.97 2.47 2bfvH1 CYS 96 HB3 -1.72 0.03 -0.00 -0.04 2.97 1.24 2bfvH1 ALA 97 H -0.40 0.54 0.27 -0.55 8.40 8.26 2bfvH1 ALA 97 HA -0.34 0.36 0.89 -0.75 4.34 4.49 2bfvH1 ALA 97 HB3 -1.04 -0.02 -0.20 -0.04 1.41 0.11 2bfvH1 ARG 98 H -0.23 0.57 0.31 -0.55 8.46 8.56 2bfvH1 ARG 98 HA -0.12 0.20 0.84 -0.75 4.34 4.51 2bfvH1 ARG 98 HB2 -0.25 0.04 -0.04 -0.04 1.90 1.61 2bfvH1 ARG 98 HB3 -0.23 -0.11 0.12 -0.04 1.80 1.54 2bfvH1 ARG 98 HG2 -0.16 0.00 -0.30 -0.04 1.67 1.17 2bfvH1 ARG 98 HG3 -0.19 0.14 0.01 -0.04 1.67 1.58 2bfvH1 ARG 98 HD2 -1.96 0.02 -0.10 -0.04 3.22 1.13 2bfvH1 ARG 98 HD3 -1.56 0.01 -0.11 -0.04 3.22 1.52 2bfvH1 LEU 99 H -0.01 0.55 0.13 -0.55 8.37 8.50 2bfvH1 LEU 99 HA -0.10 0.21 0.49 -0.75 4.35 4.20 2bfvH1 LEU 99 HB2 0.05 -0.01 0.02 -0.04 1.64 1.66 2bfvH1 LEU 99 HB3 -0.07 0.02 -0.14 -0.04 1.64 1.41 2bfvH1 LEU 99 HG -0.05 -0.01 -0.39 -0.04 1.64 1.14 2bfvH1 LEU 99 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.74 2bfvH1 LEU 99 HD23 -0.15 0.01 -0.36 -0.04 0.89 0.35 2bfvH1 ASN 100 H -0.05 0.80 0.35 -0.55 8.53 9.09 2bfvH1 ASN 100 HA 0.13 0.12 0.76 -0.75 4.76 5.02 2bfvH1 ASN 100 HB2 -0.01 0.02 0.04 -0.04 2.88 2.90 2bfvH1 ASN 100 HB3 -0.02 0.02 0.08 -0.04 2.79 2.82 2bfvH1 ASN 100 HD21 0.09 0.04 0.02 -0.04 7.03 7.13 2bfvH1 ASN 100 HD22 0.11 0.05 0.01 -0.04 7.74 7.87 2bfvH1 TYR 101 H 0.13 0.21 0.16 -0.55 8.29 8.24 2bfvH1 TYR 101 HA 0.00 0.11 0.32 -0.75 4.56 4.24 2bfvH1 TYR 101 HB2 -0.13 0.05 0.12 -0.04 3.06 3.06 2bfvH1 TYR 101 HB3 -0.05 -0.04 0.15 -0.04 2.98 2.99 2bfvH1 TYR 101 HD2 0.05 -0.02 -0.00 -0.04 7.15 7.14 2bfvH1 TYR 101 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2bfvH1 ALA 102 H 0.01 0.05 -0.05 -0.55 8.40 7.87 2bfvH1 ALA 102 HA -0.34 0.11 0.33 -0.75 4.34 3.68 2bfvH1 ALA 102 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 2bfvH1 VAL 103 H -0.04 -0.05 -0.39 -0.55 8.24 7.21 2bfvH1 VAL 103 HA -0.04 0.10 0.42 -0.75 4.13 3.86 2bfvH1 VAL 103 HB -0.03 0.02 -0.10 -0.04 2.12 1.97 2bfvH1 VAL 103 HG13 -0.03 0.03 -0.29 -0.04 0.97 0.64 2bfvH1 VAL 103 HG23 -0.05 -0.02 -0.08 -0.04 0.95 0.76 2bfvH1 TYR 104 H -0.00 0.14 -0.39 -0.55 8.29 7.50 2bfvH1 TYR 104 HA -0.06 -0.04 0.32 -0.75 4.56 4.02 2bfvH1 TYR 104 HB2 -0.19 0.11 -0.21 -0.04 3.06 2.73 2bfvH1 TYR 104 HB3 -0.09 0.09 0.27 -0.04 2.98 3.22 2bfvH1 TYR 104 HD2 -0.01 0.05 0.08 -0.04 7.15 7.23 2bfvH1 TYR 104 HE2 0.08 -0.04 -0.01 -0.04 6.85 6.84 2bfvH1 GLY 105 H -0.08 0.40 0.08 -0.55 8.43 8.28 2bfvH1 GLY 105 HA2 -0.16 0.02 0.20 -0.51 4.01 3.57 2bfvH1 GLY 105 HA3 -0.07 0.15 0.30 -0.51 4.01 3.88 2bfvH1 MET 106 H -0.08 0.17 0.04 -0.55 8.47 8.05 2bfvH1 MET 106 HA -0.19 0.40 0.62 -0.75 4.52 4.60 2bfvH1 MET 106 HB2 -0.04 0.02 -0.00 -0.04 2.15 2.09 2bfvH1 MET 106 HB3 -0.62 0.00 -0.22 -0.04 2.03 1.15 2bfvH1 MET 106 HG2 -0.82 -0.01 -0.23 -0.04 2.63 1.53 2bfvH1 MET 106 HG3 -0.33 -0.01 -0.30 -0.04 2.56 1.88 2bfvH1 MET 106 HE3 -0.15 -0.01 -0.15 -0.04 2.10 1.75 2bfvH1 ASP 107 H -0.15 0.43 0.33 -0.55 8.40 8.47 2bfvH1 ASP 107 HA -0.16 0.24 0.87 -0.75 4.63 4.82 2bfvH1 ASP 107 HB2 -0.31 0.03 0.05 -0.04 2.71 2.45 2bfvH1 ASP 107 HB3 -0.11 -0.05 -0.04 -0.04 2.70 2.45 2bfvH1 TYR 108 H -0.09 0.05 0.22 -0.55 8.29 7.92 2bfvH1 TYR 108 HA 0.12 0.24 0.96 -0.75 4.56 5.13 2bfvH1 TYR 108 HB2 -0.21 -0.11 0.04 -0.04 3.06 2.74 2bfvH1 TYR 108 HB3 -0.06 0.12 -0.09 -0.04 2.98 2.91 2bfvH1 TYR 108 HD2 -0.10 -0.02 -0.02 -0.04 7.15 6.98 2bfvH1 TYR 108 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 2bfvH1 TRP 109 H 0.43 0.26 0.17 -0.55 7.97 8.27 2bfvH1 TRP 109 HA -0.03 0.17 1.02 -0.75 4.62 5.02 2bfvH1 TRP 109 HB2 -0.11 0.04 0.03 -0.04 3.23 3.15 2bfvH1 TRP 109 HB3 -0.17 0.07 0.03 -0.04 3.23 3.12 2bfvH1 TRP 109 HD1 -0.13 -0.02 -0.39 -0.04 7.22 6.63 2bfvH1 TRP 109 HE1 -0.13 0.08 -0.25 -0.04 10.20 9.86 2bfvH1 TRP 109 HE3 -0.70 0.04 -0.15 -0.04 7.59 6.74 2bfvH1 TRP 109 HZ2 -0.09 0.01 -0.12 -0.04 7.44 7.19 2bfvH1 TRP 109 HZ3 -0.11 -0.01 -0.19 -0.04 7.13 6.79 2bfvH1 TRP 109 HH2 -0.06 -0.02 -0.15 -0.04 7.19 6.92 2bfvH1 GLY 110 H 0.24 0.43 0.26 -0.55 8.43 8.82 2bfvH1 GLY 110 HA2 0.15 0.26 0.67 -0.51 4.01 4.58 2bfvH1 GLY 110 HA3 0.16 -0.16 0.32 -0.51 4.01 3.82 2bfvH1 GLN 111 H 0.16 0.12 0.29 -0.55 8.47 8.50 2bfvH1 GLN 111 HA 0.21 0.13 0.59 -0.75 4.36 4.54 2bfvH1 GLN 111 HB2 0.11 -0.04 0.28 -0.04 2.15 2.46 2bfvH1 GLN 111 HB3 0.11 0.08 0.09 -0.04 2.02 2.26 2bfvH1 GLN 111 HG2 0.10 0.02 0.12 -0.04 2.40 2.60 2bfvH1 GLN 111 HG3 0.10 0.01 0.05 -0.04 2.39 2.52 2bfvH1 GLN 111 HE21 0.05 -0.02 0.04 -0.04 6.97 7.00 2bfvH1 GLN 111 HE22 0.06 0.01 0.04 -0.04 7.69 7.76 2bfvH1 GLY 112 H 0.19 -0.13 0.08 -0.55 8.43 8.02 2bfvH1 GLY 112 HA2 -0.07 0.19 0.36 -0.51 4.01 3.98 2bfvH1 GLY 112 HA3 -0.23 0.17 0.65 -0.51 4.01 4.09 2bfvH1 THR 113 H 0.01 0.48 0.26 -0.55 8.28 8.49 2bfvH1 THR 113 HA 0.06 0.09 0.68 -0.75 4.39 4.47 2bfvH1 THR 113 HB 0.12 0.10 -0.33 -0.04 4.32 4.17 2bfvH1 THR 113 HG23 0.18 0.05 -0.11 -0.04 1.22 1.30 2bfvH1 THR 114 H 0.05 0.17 0.13 -0.55 8.28 8.07 2bfvH1 THR 114 HA 0.09 0.20 0.94 -0.75 4.39 4.87 2bfvH1 THR 114 HB 0.04 -0.03 0.09 -0.04 4.32 4.37 2bfvH1 THR 114 HG23 0.05 0.01 -0.22 -0.04 1.22 1.01 2bfvH1 VAL 115 H 0.19 0.86 0.45 -0.55 8.24 9.19 2bfvH1 VAL 115 HA 0.01 0.14 1.02 -0.75 4.13 4.55 2bfvH1 VAL 115 HB 0.18 0.11 0.20 -0.04 2.12 2.57 2bfvH1 VAL 115 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.65 2bfvH1 VAL 115 HG23 -0.24 -0.01 -0.17 -0.04 0.95 0.50 2bfvH1 THR 116 H 0.02 0.79 0.22 -0.55 8.28 8.76 2bfvH1 THR 116 HA 0.06 0.10 0.91 -0.75 4.39 4.71 2bfvH1 THR 116 HB 0.03 -0.06 0.05 -0.04 4.32 4.30 2bfvH1 THR 116 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 2bfvH1 VAL 117 H 0.06 0.15 0.04 -0.55 8.24 7.94 2bfvH1 VAL 117 HA -0.03 0.17 0.42 -0.75 4.13 3.93 2bfvH1 VAL 117 HB 0.02 -0.06 -0.03 -0.04 2.12 2.01 2bfvH1 VAL 117 HG13 -0.32 -0.02 -0.46 -0.04 0.97 0.13 2bfvH1 VAL 117 HG23 -0.04 0.12 -0.21 -0.04 0.95 0.78 2bfvH1 SER 118 H -0.05 0.41 0.28 -0.55 8.46 8.56 2bfvH1 SER 118 HA 0.15 0.10 0.71 -0.75 4.49 4.70 2bfvH1 SER 118 HB2 0.04 0.08 -0.21 -0.04 3.95 3.82 2bfvH1 SER 118 HB3 0.01 -0.01 -0.03 -0.04 3.93 3.87 2bfvH1 SER 119 H 0.11 0.29 0.07 -0.55 8.46 8.39 2bfvH1 SER 119 HA 0.02 0.15 0.64 -0.75 4.49 4.54 2bfvH1 SER 119 HB2 0.24 0.01 -0.16 -0.04 3.95 4.00 2bfvH1 SER 119 HB3 0.18 0.03 0.05 -0.04 3.93 4.15