============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 14 1.000 8.863 15.637 9.739 -99.200 -91.000 PHE 29 1.000 15.004 15.946 10.596 -99.200 -91.000 PHE 35 1.000 9.314 27.278 2.948 -99.200 -91.000 HIS 37 0.900 7.298 22.531 7.044 -99.200 -91.000 PHE 41 1.000 14.347 13.718 16.973 -99.200 -91.000 TYR 70 0.840 17.813 20.593 14.290 -99.200 -91.000 TYR 80 0.840 16.425 8.144 18.241 -99.200 -91.000 PHE 82 1.000 11.252 12.535 12.500 -99.200 -91.000 TYR 83 0.840 5.852 16.765 18.176 -99.200 -91.000 HIS 87 0.900 3.045 23.034 9.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bypA1 ALA 1 HA -0.06 -0.10 0.25 -0.75 4.34 3.67 1bypA1 ALA 1 HB3 -0.10 -0.02 -0.06 -0.04 1.41 1.20 1bypA1 GLU 2 H -0.07 0.13 0.15 -0.55 8.60 8.28 1bypA1 GLU 2 HA -0.14 0.28 1.03 -0.75 4.29 4.70 1bypA1 GLU 2 HB2 -0.05 -0.01 -0.02 -0.04 2.09 1.97 1bypA1 GLU 2 HB3 -0.04 -0.07 0.12 -0.04 1.99 1.96 1bypA1 GLU 2 HG2 -0.01 -0.05 -0.21 -0.04 2.34 2.03 1bypA1 GLU 2 HG3 -0.04 0.21 0.08 -0.04 2.34 2.56 1bypA1 VAL 3 H -0.18 0.63 0.27 -0.55 8.24 8.41 1bypA1 VAL 3 HA 0.01 0.23 0.86 -0.75 4.13 4.48 1bypA1 VAL 3 HB -0.33 -0.08 -0.03 -0.04 2.12 1.64 1bypA1 VAL 3 HG13 0.35 0.02 -0.29 -0.04 0.97 1.01 1bypA1 VAL 3 HG23 -0.20 -0.01 -0.28 -0.04 0.95 0.42 1bypA1 LEU 4 H 0.09 0.77 0.28 -0.55 8.37 8.96 1bypA1 LEU 4 HA 0.09 0.18 0.82 -0.75 4.35 4.69 1bypA1 LEU 4 HB2 0.06 -0.05 0.17 -0.04 1.64 1.77 1bypA1 LEU 4 HB3 0.06 0.06 0.01 -0.04 1.64 1.74 1bypA1 LEU 4 HG 0.04 0.03 0.02 -0.04 1.64 1.69 1bypA1 LEU 4 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 1bypA1 LEU 4 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 1bypA1 LEU 5 H 0.10 0.71 0.23 -0.55 8.37 8.86 1bypA1 LEU 5 HA -0.20 0.09 0.76 -0.75 4.35 4.25 1bypA1 LEU 5 HB2 0.12 -0.12 0.01 -0.04 1.64 1.61 1bypA1 LEU 5 HB3 -0.35 0.00 -0.08 -0.04 1.64 1.18 1bypA1 LEU 5 HG 0.22 0.03 -0.29 -0.04 1.64 1.56 1bypA1 LEU 5 HD13 0.18 -0.01 -0.34 -0.04 0.93 0.71 1bypA1 LEU 5 HD23 0.24 0.01 -0.26 -0.04 0.89 0.84 1bypA1 GLY 6 H -0.26 0.47 0.18 -0.55 8.43 8.28 1bypA1 GLY 6 HA2 -0.15 -0.02 0.49 -0.51 4.01 3.82 1bypA1 GLY 6 HA3 -0.00 0.29 0.62 -0.51 4.01 4.40 1bypA1 SER 7 H -0.04 0.64 0.18 -0.55 8.46 8.69 1bypA1 SER 7 HA 0.00 0.15 0.61 -0.75 4.49 4.50 1bypA1 SER 7 HB2 -0.01 0.10 -0.03 -0.04 3.95 3.97 1bypA1 SER 7 HB3 -0.02 -0.15 0.09 -0.04 3.93 3.80 1bypA1 SER 8 H 0.01 0.16 0.12 -0.55 8.46 8.21 1bypA1 SER 8 HA 0.01 0.17 0.02 -0.75 4.49 3.93 1bypA1 SER 8 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 1bypA1 SER 8 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 1bypA1 ASP 9 H -0.01 0.01 -0.22 -0.55 8.40 7.63 1bypA1 ASP 9 HA -0.01 0.20 0.72 -0.75 4.63 4.78 1bypA1 ASP 9 HB2 -0.01 0.06 0.14 -0.04 2.71 2.85 1bypA1 ASP 9 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.72 1bypA1 GLY 10 H -0.03 0.47 -0.44 -0.55 8.43 7.89 1bypA1 GLY 10 HA2 -0.06 0.04 0.14 -0.51 4.01 3.63 1bypA1 GLY 10 HA3 -0.05 0.13 0.58 -0.51 4.01 4.17 1bypA1 GLY 11 H -0.03 -0.08 -0.25 -0.55 8.43 7.53 1bypA1 GLY 11 HA2 -0.05 0.08 0.24 -0.51 4.01 3.78 1bypA1 GLY 11 HA3 -0.04 -0.01 0.25 -0.51 4.01 3.71 1bypA1 LEU 12 H -0.08 0.17 0.14 -0.55 8.37 8.05 1bypA1 LEU 12 HA -0.16 0.14 0.71 -0.75 4.35 4.29 1bypA1 LEU 12 HB2 -0.12 0.02 0.22 -0.04 1.64 1.71 1bypA1 LEU 12 HB3 -0.20 -0.04 0.13 -0.04 1.64 1.49 1bypA1 LEU 12 HG -0.80 -0.03 0.06 -0.04 1.64 0.83 1bypA1 LEU 12 HD13 -0.38 0.04 -0.01 -0.04 0.93 0.55 1bypA1 LEU 12 HD23 -0.15 -0.01 0.06 -0.04 0.89 0.75 1bypA1 ALA 13 H -0.15 0.36 0.05 -0.55 8.40 8.11 1bypA1 ALA 13 HA -0.08 0.16 0.80 -0.75 4.34 4.47 1bypA1 ALA 13 HB3 -0.01 0.01 -0.24 -0.04 1.41 1.13 1bypA1 PHE 14 H 0.15 0.17 0.07 -0.55 8.34 8.18 1bypA1 PHE 14 HA 0.06 0.26 0.72 -0.75 4.62 4.92 1bypA1 PHE 14 HB2 0.11 -0.02 0.02 -0.04 3.15 3.22 1bypA1 PHE 14 HB3 0.23 0.16 -0.11 -0.04 3.06 3.30 1bypA1 PHE 14 HD2 0.18 0.10 -0.30 -0.04 7.28 7.22 1bypA1 PHE 14 HE2 0.03 0.05 -0.36 -0.04 7.38 7.05 1bypA1 PHE 14 HZ 0.07 0.01 -0.38 -0.04 7.32 6.97 1bypA1 VAL 15 H 0.17 0.63 0.11 -0.55 8.24 8.60 1bypA1 VAL 15 HA 0.10 0.03 0.75 -0.75 4.13 4.25 1bypA1 VAL 15 HB 0.06 0.01 0.13 -0.04 2.12 2.28 1bypA1 VAL 15 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 1bypA1 VAL 15 HG23 0.03 0.00 -0.33 -0.04 0.95 0.61 1bypA1 PRO 16 HA 0.07 0.06 0.36 -0.51 4.44 4.42 1bypA1 PRO 16 HB2 0.05 0.07 0.05 -0.04 2.28 2.42 1bypA1 PRO 16 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 1bypA1 PRO 16 HG2 0.05 0.02 -0.05 -0.04 2.03 2.02 1bypA1 PRO 16 HG3 0.03 0.04 0.12 -0.04 2.03 2.17 1bypA1 PRO 16 HD2 0.05 0.12 0.37 -0.04 3.68 4.18 1bypA1 PRO 16 HD3 0.04 0.11 0.29 -0.04 3.65 4.05 1bypA1 SER 17 H 0.07 0.10 0.13 -0.55 8.46 8.21 1bypA1 SER 17 HA 0.17 0.19 0.84 -0.75 4.49 4.93 1bypA1 SER 17 HB2 0.06 0.09 0.30 -0.04 3.95 4.36 1bypA1 SER 17 HB3 0.13 0.17 0.16 -0.04 3.93 4.35 1bypA1 ASP 18 H 0.05 0.13 -0.09 -0.55 8.40 7.94 1bypA1 ASP 18 HA 0.02 0.32 0.74 -0.75 4.63 4.96 1bypA1 ASP 18 HB2 0.01 0.03 -0.05 -0.04 2.71 2.65 1bypA1 ASP 18 HB3 0.02 -0.06 0.16 -0.04 2.70 2.77 1bypA1 LEU 19 H 0.07 0.53 0.27 -0.55 8.37 8.70 1bypA1 LEU 19 HA 0.03 0.11 0.28 -0.75 4.35 4.02 1bypA1 LEU 19 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1bypA1 LEU 19 HB3 0.04 0.05 0.02 -0.04 1.64 1.70 1bypA1 LEU 19 HG 0.05 -0.07 -0.26 -0.04 1.64 1.31 1bypA1 LEU 19 HD13 -0.04 0.03 -0.18 -0.04 0.93 0.69 1bypA1 LEU 19 HD23 0.13 0.04 -0.23 -0.04 0.89 0.79 1bypA1 SER 20 H 0.02 0.22 0.17 -0.55 8.46 8.32 1bypA1 SER 20 HA 0.04 0.27 1.06 -0.75 4.49 5.10 1bypA1 SER 20 HB2 0.02 -0.03 0.09 -0.04 3.95 3.98 1bypA1 SER 20 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 1bypA1 ILE 21 H 0.01 0.66 0.37 -0.55 8.25 8.75 1bypA1 ILE 21 HA -0.02 0.18 0.90 -0.75 4.18 4.50 1bypA1 ILE 21 HB -0.04 0.01 0.10 -0.04 1.89 1.91 1bypA1 ILE 21 HG12 -0.03 -0.02 -0.15 -0.04 1.49 1.26 1bypA1 ILE 21 HG13 -0.03 -0.04 -0.30 -0.04 1.21 0.80 1bypA1 ILE 21 HG23 -0.05 0.00 -0.27 -0.04 0.93 0.57 1bypA1 ILE 21 HD13 -0.11 0.01 -0.14 -0.04 0.88 0.61 1bypA1 ALA 22 H -0.02 0.15 0.15 -0.55 8.40 8.13 1bypA1 ALA 22 HA -0.00 0.14 0.75 -0.75 4.34 4.47 1bypA1 ALA 22 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1bypA1 SER 23 H 0.00 0.56 0.12 -0.55 8.46 8.59 1bypA1 SER 23 HA -0.00 0.08 0.53 -0.75 4.49 4.34 1bypA1 SER 23 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 1bypA1 SER 23 HB3 0.00 -0.07 0.14 -0.04 3.93 3.95 1bypA1 GLY 24 H -0.03 0.69 0.42 -0.55 8.43 8.96 1bypA1 GLY 24 HA2 -0.03 -0.07 0.18 -0.51 4.01 3.58 1bypA1 GLY 24 HA3 -0.02 0.05 0.48 -0.51 4.01 4.01 1bypA1 GLU 25 H -0.04 0.50 -0.11 -0.55 8.60 8.40 1bypA1 GLU 25 HA -0.05 0.03 0.64 -0.75 4.29 4.17 1bypA1 GLU 25 HB2 -0.04 -0.11 0.11 -0.04 2.09 2.01 1bypA1 GLU 25 HB3 -0.05 0.04 0.13 -0.04 1.99 2.07 1bypA1 GLU 25 HG2 -0.08 0.07 -0.26 -0.04 2.34 2.03 1bypA1 GLU 25 HG3 -0.06 0.00 0.11 -0.04 2.34 2.35 1bypA1 LYS 26 H -0.06 0.12 0.19 -0.55 8.42 8.11 1bypA1 LYS 26 HA -0.09 0.13 0.90 -0.75 4.32 4.51 1bypA1 LYS 26 HB2 -0.06 -0.03 0.07 -0.04 1.87 1.80 1bypA1 LYS 26 HB3 -0.07 0.01 0.10 -0.04 1.79 1.79 1bypA1 LYS 26 HG2 -0.11 0.10 -0.28 -0.04 1.46 1.13 1bypA1 LYS 26 HG3 -0.09 -0.06 -0.19 -0.04 1.46 1.07 1bypA1 LYS 26 HD2 -0.06 0.01 -0.09 -0.04 1.69 1.50 1bypA1 LYS 26 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.37 1bypA1 LYS 26 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.83 1bypA1 LYS 26 HE3 -0.06 -0.02 -0.09 -0.04 2.99 2.78 1bypA1 ILE 27 H -0.13 0.68 0.36 -0.55 8.25 8.61 1bypA1 ILE 27 HA -0.21 0.46 1.02 -0.75 4.18 4.70 1bypA1 ILE 27 HB -0.24 -0.07 0.08 -0.04 1.89 1.62 1bypA1 ILE 27 HG12 -0.19 0.03 -0.18 -0.04 1.49 1.10 1bypA1 ILE 27 HG13 -0.15 0.01 -0.24 -0.04 1.21 0.79 1bypA1 ILE 27 HG23 -0.86 -0.02 -0.35 -0.04 0.93 -0.34 1bypA1 ILE 27 HD13 -0.12 -0.03 -0.17 -0.04 0.88 0.52 1bypA1 THR 28 H -0.20 0.82 0.31 -0.55 8.28 8.66 1bypA1 THR 28 HA -0.10 0.15 1.01 -0.75 4.39 4.70 1bypA1 THR 28 HB -0.08 0.01 0.15 -0.04 4.32 4.35 1bypA1 THR 28 HG23 -0.01 -0.03 -0.28 -0.04 1.22 0.86 1bypA1 PHE 29 H 0.20 0.86 0.32 -0.55 8.34 9.17 1bypA1 PHE 29 HA 0.05 0.25 0.87 -0.75 4.62 5.03 1bypA1 PHE 29 HB2 0.16 0.01 0.20 -0.04 3.15 3.48 1bypA1 PHE 29 HB3 0.13 -0.03 -0.06 -0.04 3.06 3.06 1bypA1 PHE 29 HD2 0.11 0.10 -0.13 -0.04 7.28 7.31 1bypA1 PHE 29 HE2 -0.37 0.00 -0.19 -0.04 7.38 6.79 1bypA1 PHE 29 HZ -0.93 -0.03 -0.21 -0.04 7.32 6.11 1bypA1 LYS 30 H 0.14 0.64 0.33 -0.55 8.42 8.99 1bypA1 LYS 30 HA 0.10 0.24 0.91 -0.75 4.32 4.81 1bypA1 LYS 30 HB2 0.04 -0.00 -0.13 -0.04 1.87 1.74 1bypA1 LYS 30 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.72 1bypA1 LYS 30 HG2 0.04 0.08 -0.13 -0.04 1.46 1.41 1bypA1 LYS 30 HG3 0.03 -0.03 -0.13 -0.04 1.46 1.28 1bypA1 LYS 30 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.52 1bypA1 LYS 30 HD3 0.04 0.11 -0.11 -0.04 1.68 1.68 1bypA1 LYS 30 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 1bypA1 LYS 30 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1bypA1 ASN 31 H 0.06 0.70 0.18 -0.55 8.53 8.92 1bypA1 ASN 31 HA 0.21 0.02 0.31 -0.75 4.76 4.54 1bypA1 ASN 31 HB2 -0.08 0.08 0.17 -0.04 2.88 3.01 1bypA1 ASN 31 HB3 -0.19 -0.08 -0.08 -0.04 2.79 2.39 1bypA1 ASN 31 HD21 -0.12 0.21 -0.44 -0.04 7.03 6.64 1bypA1 ASN 31 HD22 -0.44 0.33 -0.29 -0.04 7.74 7.29 1bypA1 ASN 32 H 0.27 0.52 0.35 -0.55 8.53 9.12 1bypA1 ASN 32 HA 0.14 0.09 0.92 -0.75 4.76 5.15 1bypA1 ASN 32 HB2 0.09 -0.04 -0.04 -0.04 2.88 2.84 1bypA1 ASN 32 HB3 0.09 0.27 -0.06 -0.04 2.79 3.05 1bypA1 ASN 32 HD21 0.04 -0.19 -0.07 -0.04 7.03 6.77 1bypA1 ASN 32 HD22 0.04 0.56 -0.04 -0.04 7.74 8.26 1bypA1 ALA 33 H 0.22 0.61 0.33 -0.55 8.40 9.02 1bypA1 ALA 33 HA -0.03 0.05 0.48 -0.75 4.34 4.08 1bypA1 ALA 33 HB3 -0.01 0.03 -0.17 -0.04 1.41 1.22 1bypA1 GLY 34 H -0.48 0.14 0.10 -0.55 8.43 7.64 1bypA1 GLY 34 HA2 -0.29 0.03 0.31 -0.51 4.01 3.55 1bypA1 GLY 34 HA3 -0.13 0.08 0.24 -0.51 4.01 3.69 1bypA1 PHE 35 H -1.65 -0.07 -0.31 -0.55 8.34 5.76 1bypA1 PHE 35 HA -0.90 0.18 0.28 -0.75 4.62 3.42 1bypA1 PHE 35 HB2 -0.10 0.10 0.08 -0.04 3.15 3.19 1bypA1 PHE 35 HB3 -0.07 -0.04 -0.08 -0.04 3.06 2.84 1bypA1 PHE 35 HD2 0.05 0.08 -0.24 -0.04 7.28 7.12 1bypA1 PHE 35 HE2 0.02 0.05 -0.26 -0.04 7.38 7.15 1bypA1 PHE 35 HZ 0.02 0.01 -0.08 -0.04 7.32 7.22 1bypA1 PRO 36 HA 0.12 0.21 0.44 -0.51 4.44 4.70 1bypA1 PRO 36 HB2 -0.03 -0.02 -0.23 -0.04 2.28 1.96 1bypA1 PRO 36 HB3 0.02 -0.03 -0.08 -0.04 2.02 1.89 1bypA1 PRO 36 HG2 -0.08 0.00 0.01 -0.04 2.03 1.92 1bypA1 PRO 36 HG3 -0.02 -0.01 0.00 -0.04 2.03 1.97 1bypA1 PRO 36 HD2 -0.01 0.11 0.36 -0.04 3.68 4.10 1bypA1 PRO 36 HD3 0.05 0.06 0.10 -0.04 3.65 3.82 1bypA1 HIS 37 H 0.07 0.46 0.29 -0.55 8.41 8.69 1bypA1 HIS 37 HA 0.03 0.13 0.82 -0.75 4.63 4.86 1bypA1 HIS 37 HB2 0.08 -0.04 -0.09 -0.04 3.26 3.17 1bypA1 HIS 37 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1bypA1 HIS 37 HD2 0.23 -0.09 -0.21 -0.04 6.97 6.85 1bypA1 HIS 37 HE1 -0.19 -0.01 -0.14 -0.04 7.75 7.37 1bypA1 ASN 38 H 0.08 0.14 0.22 -0.55 8.53 8.42 1bypA1 ASN 38 HA -0.04 0.11 0.24 -0.75 4.76 4.32 1bypA1 ASN 38 HB2 -0.14 -0.02 0.22 -0.04 2.88 2.89 1bypA1 ASN 38 HB3 -0.05 0.15 0.22 -0.04 2.79 3.06 1bypA1 ASN 38 HD21 -0.04 -0.00 0.05 -0.04 7.03 6.99 1bypA1 ASN 38 HD22 -0.07 0.43 -0.04 -0.04 7.74 8.02 1bypA1 ASP 39 H -0.27 0.24 0.17 -0.55 8.40 8.00 1bypA1 ASP 39 HA -0.13 0.33 0.86 -0.75 4.63 4.94 1bypA1 ASP 39 HB2 -0.64 -0.00 -0.27 -0.04 2.71 1.76 1bypA1 ASP 39 HB3 -0.57 0.03 -0.05 -0.04 2.70 2.07 1bypA1 LEU 40 H -0.35 0.60 0.31 -0.55 8.37 8.38 1bypA1 LEU 40 HA -0.18 0.16 0.89 -0.75 4.35 4.47 1bypA1 LEU 40 HB2 -0.44 -0.04 -0.05 -0.04 1.64 1.07 1bypA1 LEU 40 HB3 -1.07 -0.05 -0.09 -0.04 1.64 0.38 1bypA1 LEU 40 HG -0.13 0.11 -0.00 -0.04 1.64 1.57 1bypA1 LEU 40 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.69 1bypA1 LEU 40 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 1bypA1 PHE 41 H 0.19 0.16 0.16 -0.55 8.34 8.30 1bypA1 PHE 41 HA 0.07 0.21 0.85 -0.75 4.62 5.00 1bypA1 PHE 41 HB2 0.06 -0.06 0.04 -0.04 3.15 3.14 1bypA1 PHE 41 HB3 0.13 0.07 -0.07 -0.04 3.06 3.16 1bypA1 PHE 41 HD2 0.16 0.02 -0.21 -0.04 7.28 7.20 1bypA1 PHE 41 HE2 0.06 0.09 -0.19 -0.04 7.38 7.30 1bypA1 PHE 41 HZ -0.09 0.02 -0.19 -0.04 7.32 7.02 1bypA1 ASP 42 H 0.22 0.66 0.24 -0.55 8.40 8.98 1bypA1 ASP 42 HA 0.23 0.03 0.51 -0.75 4.63 4.65 1bypA1 ASP 42 HB2 0.25 0.09 -0.00 -0.04 2.71 3.00 1bypA1 ASP 42 HB3 0.16 0.03 0.17 -0.04 2.70 3.02 1bypA1 LYS 43 H 0.12 0.21 0.18 -0.55 8.42 8.38 1bypA1 LYS 43 HA 0.07 0.07 0.25 -0.75 4.32 3.96 1bypA1 LYS 43 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1bypA1 LYS 43 HB3 0.07 0.00 0.15 -0.04 1.79 1.96 1bypA1 LYS 43 HG2 0.07 -0.00 0.10 -0.04 1.46 1.59 1bypA1 LYS 43 HG3 0.05 0.02 -0.03 -0.04 1.46 1.46 1bypA1 LYS 43 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1bypA1 LYS 43 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1bypA1 LYS 43 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1bypA1 LYS 43 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1bypA1 LYS 44 H 0.07 0.02 -0.40 -0.55 8.42 7.56 1bypA1 LYS 44 HA 0.02 0.19 0.67 -0.75 4.32 4.45 1bypA1 LYS 44 HB2 0.04 -0.03 -0.08 -0.04 1.87 1.76 1bypA1 LYS 44 HB3 0.02 0.03 0.04 -0.04 1.79 1.84 1bypA1 LYS 44 HG2 0.02 0.02 -0.00 -0.04 1.46 1.46 1bypA1 LYS 44 HG3 0.02 0.02 -0.10 -0.04 1.46 1.36 1bypA1 LYS 44 HD2 0.04 -0.08 -0.04 -0.04 1.69 1.58 1bypA1 LYS 44 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1bypA1 LYS 44 HE2 0.02 0.02 -0.03 -0.04 2.99 2.97 1bypA1 LYS 44 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1bypA1 GLU 45 H 0.07 0.48 -0.23 -0.55 8.60 8.37 1bypA1 GLU 45 HA 0.01 0.23 0.79 -0.75 4.29 4.57 1bypA1 GLU 45 HB2 0.08 -0.05 0.19 -0.04 2.09 2.27 1bypA1 GLU 45 HB3 0.04 -0.01 0.20 -0.04 1.99 2.19 1bypA1 GLU 45 HG2 0.04 -0.08 -0.30 -0.04 2.34 1.95 1bypA1 GLU 45 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 1bypA1 VAL 46 H -0.02 0.22 -0.09 -0.55 8.24 7.80 1bypA1 VAL 46 HA -0.25 0.31 0.62 -0.75 4.13 4.06 1bypA1 VAL 46 HB -0.28 0.01 0.05 -0.04 2.12 1.86 1bypA1 VAL 46 HG13 0.18 0.00 -0.10 -0.04 0.97 1.01 1bypA1 VAL 46 HG23 -0.02 0.00 -0.13 -0.04 0.95 0.77 1bypA1 PRO 47 HA -0.12 0.01 0.44 -0.51 4.44 4.26 1bypA1 PRO 47 HB2 -0.14 -0.01 -0.19 -0.04 2.28 1.89 1bypA1 PRO 47 HB3 -0.10 0.09 0.06 -0.04 2.02 2.02 1bypA1 PRO 47 HG2 -0.41 0.09 -0.32 -0.04 2.03 1.35 1bypA1 PRO 47 HG3 -0.28 -0.07 -0.16 -0.04 2.03 1.48 1bypA1 PRO 47 HD2 -1.09 0.01 0.04 -0.04 3.68 2.60 1bypA1 PRO 47 HD3 -0.91 0.41 0.01 -0.04 3.65 3.12 1bypA1 ALA 48 H -0.05 0.08 0.17 -0.55 8.40 8.06 1bypA1 ALA 48 HA -0.03 0.07 0.26 -0.75 4.34 3.88 1bypA1 ALA 48 HB3 -0.02 0.00 0.12 -0.04 1.41 1.48 1bypA1 GLY 49 H -0.02 0.14 0.17 -0.55 8.43 8.17 1bypA1 GLY 49 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1bypA1 GLY 49 HA3 -0.01 0.13 0.53 -0.51 4.01 4.14 1bypA1 VAL 50 H -0.03 0.43 -0.41 -0.55 8.24 7.67 1bypA1 VAL 50 HA 0.00 0.05 0.71 -0.75 4.13 4.13 1bypA1 VAL 50 HB -0.06 0.17 -0.01 -0.04 2.12 2.18 1bypA1 VAL 50 HG13 0.03 -0.04 -0.34 -0.04 0.97 0.58 1bypA1 VAL 50 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 1bypA1 ASP 51 H -0.00 0.21 0.08 -0.55 8.40 8.14 1bypA1 ASP 51 HA 0.01 0.14 0.80 -0.75 4.63 4.82 1bypA1 ASP 51 HB2 0.00 0.11 0.07 -0.04 2.71 2.85 1bypA1 ASP 51 HB3 0.00 0.00 0.22 -0.04 2.70 2.89 1bypA1 VAL 52 H 0.02 0.30 0.09 -0.55 8.24 8.10 1bypA1 VAL 52 HA 0.02 0.08 0.44 -0.75 4.13 3.92 1bypA1 VAL 52 HB 0.05 0.04 0.13 -0.04 2.12 2.30 1bypA1 VAL 52 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.94 1bypA1 VAL 52 HG23 0.14 -0.01 -0.28 -0.04 0.95 0.77 1bypA1 THR 53 H 0.02 0.06 -0.20 -0.55 8.28 7.61 1bypA1 THR 53 HA 0.03 0.14 0.23 -0.75 4.39 4.03 1bypA1 THR 53 HB 0.02 0.05 0.10 -0.04 4.32 4.45 1bypA1 THR 53 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 1bypA1 LYS 54 H 0.01 0.22 -0.38 -0.55 8.42 7.72 1bypA1 LYS 54 HA 0.03 0.17 0.64 -0.75 4.32 4.40 1bypA1 LYS 54 HB2 0.01 -0.11 0.08 -0.04 1.87 1.81 1bypA1 LYS 54 HB3 -0.00 0.06 0.06 -0.04 1.79 1.86 1bypA1 LYS 54 HG2 0.02 0.06 0.16 -0.04 1.46 1.65 1bypA1 LYS 54 HG3 0.01 -0.03 0.06 -0.04 1.46 1.45 1bypA1 LYS 54 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1bypA1 LYS 54 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1bypA1 LYS 54 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1bypA1 LYS 54 HE3 -0.00 0.03 0.04 -0.04 2.99 3.01 1bypA1 ILE 55 H 0.01 0.13 -0.17 -0.55 8.25 7.66 1bypA1 ILE 55 HA 0.04 0.25 0.92 -0.75 4.18 4.64 1bypA1 ILE 55 HB -0.32 -0.02 0.03 -0.04 1.89 1.54 1bypA1 ILE 55 HG12 -0.12 0.04 0.01 -0.04 1.49 1.38 1bypA1 ILE 55 HG13 -0.21 0.05 -0.10 -0.04 1.21 0.91 1bypA1 ILE 55 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.68 1bypA1 ILE 55 HD13 -0.75 -0.02 -0.13 -0.04 0.88 -0.06 1bypA1 SER 56 H 0.09 0.30 -0.04 -0.55 8.46 8.27 1bypA1 SER 56 HA 0.22 0.10 0.79 -0.75 4.49 4.84 1bypA1 SER 56 HB2 0.04 -0.00 -0.03 -0.04 3.95 3.92 1bypA1 SER 56 HB3 -0.00 0.07 0.18 -0.04 3.93 4.14 1bypA1 MET 57 H -0.29 0.45 0.29 -0.55 8.47 8.38 1bypA1 MET 57 HA -0.22 0.10 0.70 -0.75 4.52 4.35 1bypA1 MET 57 HB2 -0.30 -0.07 0.10 -0.04 2.15 1.85 1bypA1 MET 57 HB3 -0.24 0.08 0.02 -0.04 2.03 1.85 1bypA1 MET 57 HG2 -0.92 0.03 0.04 -0.04 2.63 1.74 1bypA1 MET 57 HG3 -1.37 0.05 0.10 -0.04 2.56 1.30 1bypA1 MET 57 HE3 -0.13 0.07 -0.19 -0.04 2.10 1.81 1bypA1 PRO 58 HA -0.03 0.03 0.48 -0.51 4.44 4.42 1bypA1 PRO 58 HB2 -0.03 -0.13 0.08 -0.04 2.28 2.17 1bypA1 PRO 58 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1bypA1 PRO 58 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 1bypA1 PRO 58 HG3 -0.01 0.10 0.12 -0.04 2.03 2.20 1bypA1 PRO 58 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 1bypA1 PRO 58 HD3 -0.05 0.25 0.27 -0.04 3.65 4.08 1bypA1 GLU 59 H -0.02 0.11 0.17 -0.55 8.60 8.32 1bypA1 GLU 59 HA -0.04 0.10 0.35 -0.75 4.29 3.95 1bypA1 GLU 59 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1bypA1 GLU 59 HB3 0.00 0.01 -0.05 -0.04 1.99 1.91 1bypA1 GLU 59 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 1bypA1 GLU 59 HG3 0.02 -0.01 0.08 -0.04 2.34 2.40 1bypA1 GLU 60 H -0.02 -0.03 -0.35 -0.55 8.60 7.65 1bypA1 GLU 60 HA -0.02 0.24 0.85 -0.75 4.29 4.61 1bypA1 GLU 60 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 1bypA1 GLU 60 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.91 1bypA1 GLU 60 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1bypA1 GLU 60 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1bypA1 ASP 61 H -0.04 0.26 -0.26 -0.55 8.40 7.81 1bypA1 ASP 61 HA -0.03 0.07 0.75 -0.75 4.63 4.67 1bypA1 ASP 61 HB2 -0.07 0.11 0.09 -0.04 2.71 2.80 1bypA1 ASP 61 HB3 -0.05 0.02 -0.11 -0.04 2.70 2.52 1bypA1 LEU 62 H -0.03 0.18 0.15 -0.55 8.37 8.13 1bypA1 LEU 62 HA -0.03 0.22 0.74 -0.75 4.35 4.52 1bypA1 LEU 62 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.51 1bypA1 LEU 62 HB3 -0.01 -0.01 -0.28 -0.04 1.64 1.29 1bypA1 LEU 62 HG -0.03 -0.01 -0.23 -0.04 1.64 1.33 1bypA1 LEU 62 HD13 -0.04 0.00 -0.40 -0.04 0.93 0.45 1bypA1 LEU 62 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1bypA1 LEU 63 H 0.01 0.79 0.31 -0.55 8.37 8.93 1bypA1 LEU 63 HA -0.01 0.09 0.86 -0.75 4.35 4.53 1bypA1 LEU 63 HB2 0.06 -0.04 0.15 -0.04 1.64 1.78 1bypA1 LEU 63 HB3 0.00 -0.01 -0.04 -0.04 1.64 1.55 1bypA1 LEU 63 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 1bypA1 LEU 63 HD13 0.12 0.01 -0.24 -0.04 0.93 0.78 1bypA1 LEU 63 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1bypA1 ASN 64 H -0.05 0.13 0.11 -0.55 8.53 8.17 1bypA1 ASN 64 HA 0.02 0.12 0.51 -0.75 4.76 4.66 1bypA1 ASN 64 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 1bypA1 ASN 64 HB3 0.00 0.02 -0.05 -0.04 2.79 2.73 1bypA1 ASN 64 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.93 1bypA1 ASN 64 HD22 -0.01 0.01 0.00 -0.04 7.74 7.69 1bypA1 ALA 65 H -0.17 0.00 0.05 -0.55 8.40 7.73 1bypA1 ALA 65 HA -0.23 0.24 0.70 -0.75 4.34 4.30 1bypA1 ALA 65 HB3 -0.09 0.01 0.03 -0.04 1.41 1.31 1bypA1 PRO 66 HA -0.40 0.04 0.40 -0.51 4.44 3.98 1bypA1 PRO 66 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 1bypA1 PRO 66 HB3 0.10 0.06 0.10 -0.04 2.02 2.24 1bypA1 PRO 66 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1bypA1 PRO 66 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1bypA1 PRO 66 HD2 -0.08 0.06 0.21 -0.04 3.68 3.82 1bypA1 PRO 66 HD3 -0.04 0.17 0.16 -0.04 3.65 3.91 1bypA1 GLY 67 H -0.08 0.30 0.19 -0.55 8.43 8.28 1bypA1 GLY 67 HA2 -0.01 0.07 0.34 -0.51 4.01 3.89 1bypA1 GLY 67 HA3 -0.03 0.04 0.09 -0.51 4.01 3.60 1bypA1 GLU 68 H -0.13 0.37 -0.35 -0.55 8.60 7.94 1bypA1 GLU 68 HA -0.02 0.06 0.56 -0.75 4.29 4.14 1bypA1 GLU 68 HB2 -0.10 0.06 0.07 -0.04 2.09 2.08 1bypA1 GLU 68 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 1bypA1 GLU 68 HG2 -0.03 0.05 0.08 -0.04 2.34 2.40 1bypA1 GLU 68 HG3 -0.08 0.08 0.00 -0.04 2.34 2.30 1bypA1 GLU 69 H 0.04 0.18 0.26 -0.55 8.60 8.54 1bypA1 GLU 69 HA 0.10 0.37 1.02 -0.75 4.29 5.02 1bypA1 GLU 69 HB2 0.03 -0.07 -0.01 -0.04 2.09 2.01 1bypA1 GLU 69 HB3 0.04 -0.01 -0.13 -0.04 1.99 1.85 1bypA1 GLU 69 HG2 0.04 0.01 -0.22 -0.04 2.34 2.12 1bypA1 GLU 69 HG3 0.02 0.19 -0.22 -0.04 2.34 2.29 1bypA1 TYR 70 H 0.22 0.64 0.30 -0.55 8.29 8.90 1bypA1 TYR 70 HA 0.05 0.10 0.76 -0.75 4.56 4.72 1bypA1 TYR 70 HB2 0.04 0.01 -0.03 -0.04 3.06 3.04 1bypA1 TYR 70 HB3 0.09 -0.03 0.09 -0.04 2.98 3.09 1bypA1 TYR 70 HD2 0.02 -0.05 -0.03 -0.04 7.15 7.05 1bypA1 TYR 70 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 1bypA1 SER 71 H -0.39 0.19 0.17 -0.55 8.46 7.89 1bypA1 SER 71 HA -0.17 0.43 1.15 -0.75 4.49 5.15 1bypA1 SER 71 HB2 -0.15 -0.05 0.02 -0.04 3.95 3.74 1bypA1 SER 71 HB3 -0.13 0.03 -0.10 -0.04 3.93 3.68 1bypA1 VAL 72 H -0.15 0.61 0.32 -0.55 8.24 8.47 1bypA1 VAL 72 HA -0.16 0.10 0.71 -0.75 4.13 4.03 1bypA1 VAL 72 HB -0.15 0.10 -0.18 -0.04 2.12 1.85 1bypA1 VAL 72 HG13 0.16 -0.01 -0.08 -0.04 0.97 1.00 1bypA1 VAL 72 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 1bypA1 THR 73 H -0.09 0.18 0.14 -0.55 8.28 7.97 1bypA1 THR 73 HA -0.09 0.32 1.05 -0.75 4.39 4.91 1bypA1 THR 73 HB -0.06 0.09 -0.22 -0.04 4.32 4.09 1bypA1 THR 73 HG23 -0.07 -0.01 -0.11 -0.04 1.22 1.00 1bypA1 LEU 74 H -0.12 0.51 0.10 -0.55 8.37 8.31 1bypA1 LEU 74 HA -0.13 0.10 0.85 -0.75 4.35 4.42 1bypA1 LEU 74 HB2 -0.23 0.05 -0.01 -0.04 1.64 1.41 1bypA1 LEU 74 HB3 -0.36 0.03 -0.13 -0.04 1.64 1.13 1bypA1 LEU 74 HG -0.25 0.02 -0.24 -0.04 1.64 1.13 1bypA1 LEU 74 HD13 -0.84 0.01 -0.17 -0.04 0.93 -0.11 1bypA1 LEU 74 HD23 -0.43 0.03 -0.21 -0.04 0.89 0.23 1bypA1 THR 75 H -0.01 0.08 0.13 -0.55 8.28 7.94 1bypA1 THR 75 HA -0.01 0.04 0.98 -0.75 4.39 4.65 1bypA1 THR 75 HB 0.00 0.01 -0.05 -0.04 4.32 4.24 1bypA1 THR 75 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 1bypA1 GLU 76 H 0.09 -0.00 0.08 -0.55 8.60 8.22 1bypA1 GLU 76 HA 0.04 0.04 0.43 -0.75 4.29 4.05 1bypA1 GLU 76 HB2 0.10 -0.02 0.04 -0.04 2.09 2.17 1bypA1 GLU 76 HB3 0.02 0.11 0.00 -0.04 1.99 2.09 1bypA1 GLU 76 HG2 0.04 -0.12 0.03 -0.04 2.34 2.25 1bypA1 GLU 76 HG3 0.02 0.09 -0.10 -0.04 2.34 2.30 1bypA1 LYS 77 H 0.04 0.05 0.18 -0.55 8.42 8.14 1bypA1 LYS 77 HA 0.10 0.13 0.50 -0.75 4.32 4.29 1bypA1 LYS 77 HB2 0.03 -0.06 0.12 -0.04 1.87 1.91 1bypA1 LYS 77 HB3 0.04 0.04 0.10 -0.04 1.79 1.93 1bypA1 LYS 77 HG2 0.04 0.05 -0.09 -0.04 1.46 1.42 1bypA1 LYS 77 HG3 0.03 0.00 0.08 -0.04 1.46 1.53 1bypA1 LYS 77 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 1bypA1 LYS 77 HD3 0.02 -0.29 0.05 -0.04 1.68 1.43 1bypA1 LYS 77 HE2 0.01 0.01 0.03 -0.04 2.99 3.01 1bypA1 LYS 77 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 1bypA1 GLY 78 H 0.10 0.50 0.36 -0.55 8.43 8.85 1bypA1 GLY 78 HA2 0.03 -0.02 0.31 -0.51 4.01 3.81 1bypA1 GLY 78 HA3 -0.02 0.17 0.87 -0.51 4.01 4.52 1bypA1 THR 79 H -0.02 0.13 0.14 -0.55 8.28 7.99 1bypA1 THR 79 HA 0.19 0.27 1.02 -0.75 4.39 5.11 1bypA1 THR 79 HB 0.03 -0.02 0.10 -0.04 4.32 4.38 1bypA1 THR 79 HG23 0.07 0.01 -0.09 -0.04 1.22 1.18 1bypA1 TYR 80 H 0.39 0.68 0.41 -0.55 8.29 9.22 1bypA1 TYR 80 HA 0.16 0.32 1.07 -0.75 4.56 5.36 1bypA1 TYR 80 HB2 0.36 -0.07 0.10 -0.04 3.06 3.42 1bypA1 TYR 80 HB3 0.51 -0.00 -0.05 -0.04 2.98 3.40 1bypA1 TYR 80 HD2 -0.01 0.03 -0.16 -0.04 7.15 6.97 1bypA1 TYR 80 HE2 -0.07 0.03 -0.16 -0.04 6.85 6.61 1bypA1 LYS 81 H 0.24 0.47 0.32 -0.55 8.42 8.89 1bypA1 LYS 81 HA -0.04 0.28 1.18 -0.75 4.32 4.98 1bypA1 LYS 81 HB2 0.09 -0.02 0.23 -0.04 1.87 2.12 1bypA1 LYS 81 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 1bypA1 LYS 81 HG2 -0.04 0.08 0.05 -0.04 1.46 1.52 1bypA1 LYS 81 HG3 0.03 -0.03 -0.05 -0.04 1.46 1.37 1bypA1 LYS 81 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 1bypA1 LYS 81 HD3 0.02 -0.06 0.01 -0.04 1.68 1.60 1bypA1 LYS 81 HE2 -0.05 0.09 0.06 -0.04 2.99 3.05 1bypA1 LYS 81 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 1bypA1 PHE 82 H -0.63 0.70 0.38 -0.55 8.34 8.24 1bypA1 PHE 82 HA -0.26 0.13 0.87 -0.75 4.62 4.60 1bypA1 PHE 82 HB2 -0.87 -0.01 -0.06 -0.04 3.15 2.17 1bypA1 PHE 82 HB3 -1.29 -0.01 -0.25 -0.04 3.06 1.47 1bypA1 PHE 82 HD2 -0.54 0.01 -0.38 -0.04 7.28 6.33 1bypA1 PHE 82 HE2 -1.00 0.00 -0.35 -0.04 7.38 5.99 1bypA1 PHE 82 HZ -0.16 0.08 -0.27 -0.04 7.32 6.92 1bypA1 TYR 83 H -0.29 0.63 0.38 -0.55 8.29 8.45 1bypA1 TYR 83 HA 0.26 0.17 0.66 -0.75 4.56 4.89 1bypA1 TYR 83 HB2 0.09 0.11 0.11 -0.04 3.06 3.34 1bypA1 TYR 83 HB3 0.02 0.04 0.00 -0.04 2.98 3.00 1bypA1 TYR 83 HD2 0.03 0.01 -0.43 -0.04 7.15 6.71 1bypA1 TYR 83 HE2 0.02 -0.06 -0.17 -0.04 6.85 6.61 1bypA1 CYS 84 H 0.38 0.63 0.19 -0.55 8.50 9.15 1bypA1 CYS 84 HA 0.11 0.21 0.80 -0.75 4.58 4.95 1bypA1 CYS 84 HB2 -0.00 0.10 0.07 -0.04 2.97 3.10 1bypA1 CYS 84 HB3 0.13 0.04 0.14 -0.04 2.97 3.23 1bypA1 ALA 85 H 0.04 0.16 0.01 -0.55 8.40 8.07 1bypA1 ALA 85 HA 0.27 0.02 0.20 -0.75 4.34 4.07 1bypA1 ALA 85 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 1bypA1 PRO 86 HA -0.08 0.07 0.14 -0.51 4.44 4.06 1bypA1 PRO 86 HB2 -0.52 0.11 -0.04 -0.04 2.28 1.79 1bypA1 PRO 86 HB3 -0.17 0.02 0.03 -0.04 2.02 1.86 1bypA1 PRO 86 HG2 -0.32 0.09 0.01 -0.04 2.03 1.77 1bypA1 PRO 86 HG3 -0.16 0.07 -0.11 -0.04 2.03 1.79 1bypA1 PRO 86 HD2 -0.02 -0.11 0.01 -0.04 3.68 3.51 1bypA1 PRO 86 HD3 -0.05 0.21 0.06 -0.04 3.65 3.83 1bypA1 HIS 87 H 0.01 0.18 -0.43 -0.55 8.41 7.63 1bypA1 HIS 87 HA 0.03 0.17 0.86 -0.75 4.63 4.93 1bypA1 HIS 87 HB2 0.06 0.01 0.07 -0.04 3.26 3.36 1bypA1 HIS 87 HB3 0.03 -0.04 0.17 -0.04 3.20 3.31 1bypA1 HIS 87 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 1bypA1 HIS 87 HE1 -0.28 0.33 0.05 -0.04 7.75 7.81 1bypA1 ALA 88 H 0.08 0.42 -0.14 -0.55 8.40 8.21 1bypA1 ALA 88 HA 0.09 0.09 0.16 -0.75 4.34 3.93 1bypA1 ALA 88 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 1bypA1 GLY 89 H 0.02 0.17 -0.08 -0.55 8.43 7.99 1bypA1 GLY 89 HA2 -0.02 0.08 0.25 -0.51 4.01 3.82 1bypA1 GLY 89 HA3 -0.00 0.03 0.30 -0.51 4.01 3.82 1bypA1 ALA 90 H 0.06 0.17 -0.59 -0.55 8.40 7.49 1bypA1 ALA 90 HA 0.02 0.12 0.58 -0.75 4.34 4.30 1bypA1 ALA 90 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1bypA1 GLY 91 H 0.03 0.34 -0.27 -0.55 8.43 7.98 1bypA1 GLY 91 HA2 0.01 -0.02 0.25 -0.51 4.01 3.75 1bypA1 GLY 91 HA3 0.01 0.13 0.72 -0.51 4.01 4.36 1bypA1 MET 92 H 0.06 0.35 -0.01 -0.55 8.47 8.33 1bypA1 MET 92 HA 0.03 0.11 0.56 -0.75 4.52 4.46 1bypA1 MET 92 HB2 -0.01 0.13 0.00 -0.04 2.15 2.23 1bypA1 MET 92 HB3 0.10 -0.11 0.08 -0.04 2.03 2.06 1bypA1 MET 92 HG2 -0.48 -0.11 -0.15 -0.04 2.63 1.86 1bypA1 MET 92 HG3 -0.42 -0.08 -0.23 -0.04 2.56 1.79 1bypA1 MET 92 HE3 -1.08 0.00 -0.25 -0.04 2.10 0.73 1bypA1 VAL 93 H 0.17 0.50 0.44 -0.55 8.24 8.80 1bypA1 VAL 93 HA 0.22 0.13 0.98 -0.75 4.13 4.71 1bypA1 VAL 93 HB 0.03 0.04 0.07 -0.04 2.12 2.22 1bypA1 VAL 93 HG13 -0.05 0.01 0.04 -0.04 0.97 0.93 1bypA1 VAL 93 HG23 0.05 -0.04 -0.25 -0.04 0.95 0.67 1bypA1 GLY 94 H -0.56 0.67 0.41 -0.55 8.43 8.41 1bypA1 GLY 94 HA2 -0.27 0.25 0.77 -0.51 4.01 4.25 1bypA1 GLY 94 HA3 -0.90 -0.03 0.40 -0.51 4.01 2.97 1bypA1 LYS 95 H -0.29 0.60 0.29 -0.55 8.42 8.47 1bypA1 LYS 95 HA -0.16 0.29 1.07 -0.75 4.32 4.76 1bypA1 LYS 95 HB2 -0.10 -0.01 -0.16 -0.04 1.87 1.56 1bypA1 LYS 95 HB3 -0.04 -0.04 0.16 -0.04 1.79 1.83 1bypA1 LYS 95 HG2 0.05 -0.03 -0.20 -0.04 1.46 1.24 1bypA1 LYS 95 HG3 0.03 0.05 -0.02 -0.04 1.46 1.48 1bypA1 LYS 95 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1bypA1 LYS 95 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1bypA1 LYS 95 HE2 0.04 -0.01 -0.11 -0.04 2.99 2.86 1bypA1 LYS 95 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.90 1bypA1 VAL 96 H 0.27 0.64 0.35 -0.55 8.24 8.95 1bypA1 VAL 96 HA 0.15 0.26 0.88 -0.75 4.13 4.66 1bypA1 VAL 96 HB 0.29 0.01 -0.14 -0.04 2.12 2.24 1bypA1 VAL 96 HG13 0.30 -0.01 -0.08 -0.04 0.97 1.14 1bypA1 VAL 96 HG23 0.04 0.00 -0.26 -0.04 0.95 0.69 1bypA1 THR 97 H 0.09 0.61 0.36 -0.55 8.28 8.79 1bypA1 THR 97 HA 0.16 0.25 1.01 -0.75 4.39 5.06 1bypA1 THR 97 HB 0.06 -0.03 0.14 -0.04 4.32 4.44 1bypA1 THR 97 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1bypA1 VAL 98 H 0.18 0.73 0.25 -0.55 8.24 8.85 1bypA1 VAL 98 HA 0.04 0.21 0.77 -0.75 4.13 4.39 1bypA1 VAL 98 HB 0.21 0.00 0.16 -0.04 2.12 2.45 1bypA1 VAL 98 HG13 0.04 -0.00 -0.45 -0.04 0.97 0.51 1bypA1 VAL 98 HG23 -0.05 -0.00 -0.23 -0.04 0.95 0.62 1bypA1 ASN 99 H 0.02 0.69 0.17 -0.55 8.53 8.87 1bypA1 ASN 99 HA 0.03 0.20 0.73 -0.75 4.76 4.97 1bypA1 ASN 99 HB2 0.02 0.10 0.05 -0.04 2.88 3.01 1bypA1 ASN 99 HB3 0.02 -0.00 0.05 -0.04 2.79 2.81 1bypA1 ASN 99 HD21 0.03 -0.01 -0.13 -0.04 7.03 6.88 1bypA1 ASN 99 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71