============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 12 1.000 -7.892 0.766 -14.108 -99.200 -91.000 PHE 16 1.000 -3.502 -0.457 -4.158 -99.200 -91.000 PHE 19 1.000 1.535 0.695 -10.218 -99.200 -91.000 HIS 61 0.900 4.255 12.070 3.366 -99.200 -91.000 PHE 65 1.000 -8.619 -0.513 -6.551 -99.200 -91.000 PHE 68 1.000 -4.152 1.792 -9.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f55A29 SER 1 HA 0.00 -0.01 0.18 -0.75 4.49 3.90 1f55A29 SER 1 HB2 0.00 -0.03 0.08 -0.04 3.95 3.95 1f55A29 SER 1 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.90 1f55A29 SER 2 H -0.00 0.06 0.02 -0.55 8.46 8.00 1f55A29 SER 2 HA -0.00 0.14 0.69 -0.75 4.49 4.57 1f55A29 SER 2 HB2 -0.01 -0.01 0.23 -0.04 3.95 4.12 1f55A29 SER 2 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 1f55A29 ASN 3 H -0.01 0.20 0.19 -0.55 8.53 8.37 1f55A29 ASN 3 HA 0.01 0.08 0.30 -0.75 4.76 4.40 1f55A29 ASN 3 HB2 0.00 0.03 -0.77 -0.04 2.88 2.10 1f55A29 ASN 3 HB3 0.01 -0.06 -0.09 -0.04 2.79 2.61 1f55A29 ASN 3 HD21 0.00 0.57 0.28 -0.04 7.03 7.84 1f55A29 ASN 3 HD22 0.01 -0.10 0.06 -0.04 7.74 7.67 1f55A29 LEU 4 H 0.02 0.15 0.05 -0.55 8.37 8.04 1f55A29 LEU 4 HA 0.01 0.22 0.83 -0.75 4.35 4.66 1f55A29 LEU 4 HB2 0.07 -0.06 0.23 -0.04 1.64 1.85 1f55A29 LEU 4 HB3 0.04 0.13 0.03 -0.04 1.64 1.81 1f55A29 LEU 4 HG 0.03 0.00 0.05 -0.04 1.64 1.68 1f55A29 LEU 4 HD13 0.03 0.04 0.07 -0.04 0.93 1.03 1f55A29 LEU 4 HD23 0.02 0.04 0.03 -0.04 0.89 0.94 1f55A29 THR 5 H 0.06 0.21 0.16 -0.55 8.28 8.16 1f55A29 THR 5 HA 0.05 0.12 0.36 -0.75 4.39 4.17 1f55A29 THR 5 HB 0.03 0.05 0.18 -0.04 4.32 4.54 1f55A29 THR 5 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 1f55A29 GLU 6 H 0.03 0.21 0.20 -0.55 8.60 8.50 1f55A29 GLU 6 HA 0.06 -0.01 0.36 -0.75 4.29 3.95 1f55A29 GLU 6 HB2 0.03 0.04 0.10 -0.04 2.09 2.21 1f55A29 GLU 6 HB3 0.03 0.01 0.19 -0.04 1.99 2.18 1f55A29 GLU 6 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 1f55A29 GLU 6 HG3 0.01 0.10 -0.30 -0.04 2.34 2.11 1f55A29 GLU 7 H 0.02 0.31 -0.55 -0.55 8.60 7.83 1f55A29 GLU 7 HA -0.01 0.03 0.41 -0.75 4.29 3.96 1f55A29 GLU 7 HB2 0.00 0.12 0.00 -0.04 2.09 2.17 1f55A29 GLU 7 HB3 -0.02 0.19 -0.00 -0.04 1.99 2.12 1f55A29 GLU 7 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.30 1f55A29 GLU 7 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.22 1f55A29 GLN 8 H 0.01 0.16 -0.48 -0.55 8.47 7.62 1f55A29 GLN 8 HA -0.33 0.11 0.45 -0.75 4.36 3.84 1f55A29 GLN 8 HB2 0.10 0.05 0.08 -0.04 2.15 2.34 1f55A29 GLN 8 HB3 0.05 -0.19 0.17 -0.04 2.02 2.01 1f55A29 GLN 8 HG2 0.16 0.12 0.07 -0.04 2.40 2.70 1f55A29 GLN 8 HG3 0.56 0.03 -0.31 -0.04 2.39 2.63 1f55A29 GLN 8 HE21 0.09 -0.01 0.02 -0.04 6.97 7.02 1f55A29 GLN 8 HE22 0.05 0.11 0.03 -0.04 7.69 7.84 1f55A29 ILE 9 H 0.14 0.68 -0.18 -0.55 8.25 8.34 1f55A29 ILE 9 HA 0.56 -0.01 0.31 -0.75 4.18 4.29 1f55A29 ILE 9 HB 0.15 0.01 0.05 -0.04 1.89 2.06 1f55A29 ILE 9 HG12 0.15 0.01 -0.05 -0.04 1.49 1.56 1f55A29 ILE 9 HG13 0.18 -0.02 -0.08 -0.04 1.21 1.26 1f55A29 ILE 9 HG23 0.35 -0.01 -0.13 -0.04 0.93 1.10 1f55A29 ILE 9 HD13 0.08 -0.01 -0.36 -0.04 0.88 0.55 1f55A29 ALA 10 H 0.09 0.54 -0.09 -0.55 8.40 8.39 1f55A29 ALA 10 HA 0.03 -0.06 0.34 -0.75 4.34 3.89 1f55A29 ALA 10 HB3 0.01 0.07 0.14 -0.04 1.41 1.58 1f55A29 GLU 11 H -0.06 0.40 -0.45 -0.55 8.60 7.94 1f55A29 GLU 11 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1f55A29 GLU 11 HB2 -0.16 0.08 0.16 -0.04 2.09 2.13 1f55A29 GLU 11 HB3 -0.48 0.12 0.21 -0.04 1.99 1.80 1f55A29 GLU 11 HG2 -0.26 -0.02 -0.07 -0.04 2.34 1.95 1f55A29 GLU 11 HG3 -0.07 -0.05 0.05 -0.04 2.34 2.23 1f55A29 PHE 12 H -0.10 0.72 0.01 -0.55 8.34 8.41 1f55A29 PHE 12 HA 0.49 0.00 0.40 -0.75 4.62 4.76 1f55A29 PHE 12 HB2 0.34 0.08 0.24 -0.04 3.15 3.77 1f55A29 PHE 12 HB3 0.30 -0.09 -0.03 -0.04 3.06 3.20 1f55A29 PHE 12 HD2 0.17 -0.07 -0.26 -0.04 7.28 7.08 1f55A29 PHE 12 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.29 1f55A29 PHE 12 HZ -0.01 -0.07 0.03 -0.04 7.32 7.23 1f55A29 LYS 13 H 0.51 0.83 -0.07 -0.55 8.42 9.14 1f55A29 LYS 13 HA -0.06 -0.13 0.31 -0.75 4.32 3.69 1f55A29 LYS 13 HB2 -0.02 0.31 0.17 -0.04 1.87 2.29 1f55A29 LYS 13 HB3 -0.19 -0.02 -0.00 -0.04 1.79 1.53 1f55A29 LYS 13 HG2 -2.52 -0.12 0.01 -0.04 1.46 -1.21 1f55A29 LYS 13 HG3 -0.32 0.03 -0.13 -0.04 1.46 1.00 1f55A29 LYS 13 HD2 -0.20 0.03 -0.03 -0.04 1.69 1.44 1f55A29 LYS 13 HD3 -0.37 0.01 -0.01 -0.04 1.68 1.27 1f55A29 LYS 13 HE2 -0.75 -0.07 -0.01 -0.04 2.99 2.12 1f55A29 LYS 13 HE3 -0.20 -0.03 -0.05 -0.04 2.99 2.67 1f55A29 GLU 14 H 0.11 0.50 -0.22 -0.55 8.60 8.45 1f55A29 GLU 14 HA 0.04 -0.06 0.35 -0.75 4.29 3.87 1f55A29 GLU 14 HB2 0.05 0.20 0.21 -0.04 2.09 2.51 1f55A29 GLU 14 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 1f55A29 GLU 14 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1f55A29 GLU 14 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 1f55A29 ALA 15 H 0.23 0.42 -0.23 -0.55 8.40 8.28 1f55A29 ALA 15 HA -0.09 0.01 0.41 -0.75 4.34 3.92 1f55A29 ALA 15 HB3 0.30 0.01 0.12 -0.04 1.41 1.80 1f55A29 PHE 16 H 0.40 0.89 0.02 -0.55 8.34 9.10 1f55A29 PHE 16 HA -0.28 -0.01 0.28 -0.75 4.62 3.86 1f55A29 PHE 16 HB2 0.56 -0.02 0.00 -0.04 3.15 3.65 1f55A29 PHE 16 HB3 0.29 0.18 0.21 -0.04 3.06 3.69 1f55A29 PHE 16 HD2 0.08 0.07 -0.09 -0.04 7.28 7.30 1f55A29 PHE 16 HE2 0.10 0.03 -0.37 -0.04 7.38 7.10 1f55A29 PHE 16 HZ 0.11 0.07 -0.93 -0.04 7.32 6.53 1f55A29 ALA 17 H 0.29 0.55 -0.06 -0.55 8.40 8.63 1f55A29 ALA 17 HA -0.18 -0.22 0.34 -0.75 4.34 3.53 1f55A29 ALA 17 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 1f55A29 LEU 18 H -0.12 0.46 -0.36 -0.55 8.37 7.81 1f55A29 LEU 18 HA -0.15 -0.05 0.34 -0.75 4.35 3.74 1f55A29 LEU 18 HB2 -0.19 0.16 0.24 -0.04 1.64 1.80 1f55A29 LEU 18 HB3 -0.50 0.04 0.06 -0.04 1.64 1.21 1f55A29 LEU 18 HG -0.16 -0.04 0.08 -0.04 1.64 1.48 1f55A29 LEU 18 HD13 -0.10 0.01 0.00 -0.04 0.93 0.81 1f55A29 LEU 18 HD23 -0.26 -0.00 -0.03 -0.04 0.89 0.56 1f55A29 PHE 19 H -0.28 0.61 -0.18 -0.55 8.34 7.94 1f55A29 PHE 19 HA -0.14 0.07 0.36 -0.75 4.62 4.15 1f55A29 PHE 19 HB2 -0.44 0.19 0.21 -0.04 3.15 3.07 1f55A29 PHE 19 HB3 -0.25 -0.16 -0.09 -0.04 3.06 2.51 1f55A29 PHE 19 HD2 -0.36 -0.03 -0.10 -0.04 7.28 6.74 1f55A29 PHE 19 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1f55A29 PHE 19 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 1f55A29 ASP 20 H -0.35 0.49 -0.04 -0.55 8.40 7.95 1f55A29 ASP 20 HA -0.13 -0.16 0.45 -0.75 4.63 4.04 1f55A29 ASP 20 HB2 -0.43 0.03 -0.16 -0.04 2.71 2.11 1f55A29 ASP 20 HB3 -0.42 0.05 0.12 -0.04 2.70 2.41 1f55A29 LYS 21 H -0.14 0.88 -0.19 -0.55 8.42 8.42 1f55A29 LYS 21 HA -0.07 0.06 0.28 -0.75 4.32 3.83 1f55A29 LYS 21 HB2 -0.04 0.10 -0.77 -0.04 1.87 1.12 1f55A29 LYS 21 HB3 -0.03 -0.09 0.16 -0.04 1.79 1.78 1f55A29 LYS 21 HG2 -0.06 0.04 0.08 -0.04 1.46 1.48 1f55A29 LYS 21 HG3 -0.04 0.05 -0.00 -0.04 1.46 1.43 1f55A29 LYS 21 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.66 1f55A29 LYS 21 HD3 -0.03 -0.03 0.06 -0.04 1.68 1.63 1f55A29 LYS 21 HE2 -0.03 0.05 0.01 -0.04 2.99 2.98 1f55A29 LYS 21 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1f55A29 ASP 22 H -0.07 -0.18 -0.62 -0.55 8.40 6.98 1f55A29 ASP 22 HA -0.02 0.27 0.83 -0.75 4.63 4.96 1f55A29 ASP 22 HB2 -0.01 -0.17 -0.02 -0.04 2.71 2.48 1f55A29 ASP 22 HB3 -0.00 0.02 0.06 -0.04 2.70 2.74 1f55A29 ASN 23 H -0.04 -0.01 0.07 -0.55 8.53 8.00 1f55A29 ASN 23 HA 0.06 -0.03 0.34 -0.75 4.76 4.38 1f55A29 ASN 23 HB2 0.02 0.29 0.17 -0.04 2.88 3.32 1f55A29 ASN 23 HB3 0.03 -0.03 0.14 -0.04 2.79 2.88 1f55A29 ASN 23 HD21 -0.02 0.08 -0.19 -0.04 7.03 6.86 1f55A29 ASN 23 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 1f55A29 ASN 24 H 0.03 0.04 -0.44 -0.55 8.53 7.62 1f55A29 ASN 24 HA 0.06 0.20 0.46 -0.75 4.76 4.72 1f55A29 ASN 24 HB2 0.06 -0.02 0.02 -0.04 2.88 2.89 1f55A29 ASN 24 HB3 0.05 0.04 0.10 -0.04 2.79 2.94 1f55A29 ASN 24 HD21 0.03 0.01 -0.42 -0.04 7.03 6.61 1f55A29 ASN 24 HD22 0.01 0.11 -0.03 -0.04 7.74 7.79 1f55A29 GLY 25 H 0.22 0.01 -0.79 -0.55 8.43 7.32 1f55A29 GLY 25 HA2 0.45 -0.06 0.24 -0.51 4.01 4.14 1f55A29 GLY 25 HA3 0.16 0.12 0.39 -0.51 4.01 4.17 1f55A29 SER 26 H 0.21 -0.01 -0.60 -0.55 8.46 7.51 1f55A29 SER 26 HA 0.31 0.20 0.76 -0.75 4.49 5.00 1f55A29 SER 26 HB2 0.11 0.02 -0.12 -0.04 3.95 3.92 1f55A29 SER 26 HB3 0.11 0.09 -0.24 -0.04 3.93 3.84 1f55A29 ILE 27 H 0.15 0.66 0.32 -0.55 8.25 8.82 1f55A29 ILE 27 HA -0.07 0.15 0.92 -0.75 4.18 4.42 1f55A29 ILE 27 HB 0.03 0.05 0.06 -0.04 1.89 2.00 1f55A29 ILE 27 HG12 -0.37 0.02 -0.18 -0.04 1.49 0.92 1f55A29 ILE 27 HG13 -0.59 -0.13 -0.52 -0.04 1.21 -0.07 1f55A29 ILE 27 HG23 -0.08 0.05 -0.14 -0.04 0.93 0.72 1f55A29 ILE 27 HD13 -0.34 0.03 -0.15 -0.04 0.88 0.38 1f55A29 SER 28 H -0.02 0.11 0.15 -0.55 8.46 8.15 1f55A29 SER 28 HA 0.02 0.39 0.92 -0.75 4.49 5.07 1f55A29 SER 28 HB2 0.01 0.05 -0.09 -0.04 3.95 3.89 1f55A29 SER 28 HB3 0.01 -0.26 0.20 -0.04 3.93 3.84 1f55A29 SER 29 H 0.01 0.23 0.22 -0.55 8.46 8.37 1f55A29 SER 29 HA -0.01 0.19 0.48 -0.75 4.49 4.41 1f55A29 SER 29 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.88 1f55A29 SER 29 HB3 -0.00 0.10 0.15 -0.04 3.93 4.14 1f55A29 SER 30 H 0.00 0.10 0.09 -0.55 8.46 8.11 1f55A29 SER 30 HA 0.00 0.10 0.46 -0.75 4.49 4.29 1f55A29 SER 30 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 1f55A29 SER 30 HB3 -0.00 0.11 -0.02 -0.04 3.93 3.98 1f55A29 GLU 31 H -0.00 -0.11 -0.37 -0.55 8.60 7.58 1f55A29 GLU 31 HA -0.01 0.18 0.54 -0.75 4.29 4.24 1f55A29 GLU 31 HB2 -0.02 -0.41 0.14 -0.04 2.09 1.76 1f55A29 GLU 31 HB3 -0.04 0.27 0.32 -0.04 1.99 2.50 1f55A29 GLU 31 HG2 -0.01 0.13 0.02 -0.04 2.34 2.43 1f55A29 GLU 31 HG3 -0.01 -0.28 0.05 -0.04 2.34 2.07 1f55A29 LEU 32 H -0.00 0.16 -0.18 -0.55 8.37 7.80 1f55A29 LEU 32 HA 0.18 0.07 0.38 -0.75 4.35 4.23 1f55A29 LEU 32 HB2 -0.06 0.15 0.16 -0.04 1.64 1.85 1f55A29 LEU 32 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.59 1f55A29 LEU 32 HG -0.20 -0.03 -0.08 -0.04 1.64 1.30 1f55A29 LEU 32 HD13 -0.15 0.01 0.01 -0.04 0.93 0.75 1f55A29 LEU 32 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.16 1f55A29 ALA 33 H 0.02 0.20 -0.54 -0.55 8.40 7.54 1f55A29 ALA 33 HA 0.04 0.09 0.54 -0.75 4.34 4.26 1f55A29 ALA 33 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 1f55A29 THR 34 H 0.02 0.39 -0.16 -0.55 8.28 7.98 1f55A29 THR 34 HA 0.00 -0.05 0.33 -0.75 4.39 3.92 1f55A29 THR 34 HB -0.00 0.14 0.25 -0.04 4.32 4.67 1f55A29 THR 34 HG23 -0.01 -0.05 0.01 -0.04 1.22 1.13 1f55A29 VAL 35 H 0.07 0.16 -1.03 -0.55 8.24 6.89 1f55A29 VAL 35 HA -0.04 0.13 0.63 -0.75 4.13 4.11 1f55A29 VAL 35 HB 0.14 0.10 -0.06 -0.04 2.12 2.26 1f55A29 VAL 35 HG13 -0.28 -0.02 -0.11 -0.04 0.97 0.52 1f55A29 VAL 35 HG23 -0.18 0.03 -0.23 -0.04 0.95 0.53 1f55A29 MET 36 H 0.07 0.67 -0.09 -0.55 8.47 8.57 1f55A29 MET 36 HA 0.09 -0.06 0.52 -0.75 4.52 4.32 1f55A29 MET 36 HB2 0.06 -0.01 0.32 -0.04 2.15 2.49 1f55A29 MET 36 HB3 0.04 -0.04 0.10 -0.04 2.03 2.09 1f55A29 MET 36 HG2 0.03 0.09 0.10 -0.04 2.63 2.80 1f55A29 MET 36 HG3 0.06 -0.22 0.10 -0.04 2.56 2.45 1f55A29 MET 36 HE3 0.12 -0.00 -0.02 -0.04 2.10 2.16 1f55A29 ARG 37 H 0.02 0.36 -0.17 -0.55 8.46 8.11 1f55A29 ARG 37 HA 0.01 -0.10 0.03 -0.75 4.34 3.53 1f55A29 ARG 37 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 1f55A29 ARG 37 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.75 1f55A29 ARG 37 HG2 0.00 -0.03 -0.23 -0.04 1.67 1.38 1f55A29 ARG 37 HG3 0.00 -0.00 -0.29 -0.04 1.67 1.34 1f55A29 ARG 37 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.09 1f55A29 ARG 37 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1f55A29 SER 38 H 0.01 0.12 -1.17 -0.55 8.46 6.87 1f55A29 SER 38 HA 0.00 0.15 0.79 -0.75 4.49 4.68 1f55A29 SER 38 HB2 -0.01 0.00 -0.10 -0.04 3.95 3.80 1f55A29 SER 38 HB3 -0.02 0.03 0.07 -0.04 3.93 3.96 1f55A29 LEU 39 H 0.03 0.36 -0.11 -0.55 8.37 8.11 1f55A29 LEU 39 HA 0.03 0.05 0.60 -0.75 4.35 4.27 1f55A29 LEU 39 HB2 -0.01 0.05 -0.36 -0.04 1.64 1.28 1f55A29 LEU 39 HB3 0.09 0.00 0.01 -0.04 1.64 1.70 1f55A29 LEU 39 HG 0.06 -0.05 0.14 -0.04 1.64 1.75 1f55A29 LEU 39 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 1f55A29 LEU 39 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.91 1f55A29 GLY 40 H 0.06 0.27 0.45 -0.55 8.43 8.67 1f55A29 GLY 40 HA2 0.05 0.16 0.90 -0.51 4.01 4.61 1f55A29 GLY 40 HA3 0.07 -0.04 0.43 -0.51 4.01 3.95 1f55A29 LEU 41 H 0.03 0.06 -0.09 -0.55 8.37 7.82 1f55A29 LEU 41 HA 0.02 0.01 0.28 -0.75 4.35 3.91 1f55A29 LEU 41 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.50 1f55A29 LEU 41 HB3 0.02 0.22 -0.45 -0.04 1.64 1.39 1f55A29 LEU 41 HG 0.01 -0.01 -0.40 -0.04 1.64 1.21 1f55A29 LEU 41 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1f55A29 LEU 41 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1f55A29 SER 42 H 0.01 0.14 -0.00 -0.55 8.46 8.06 1f55A29 SER 42 HA 0.02 0.14 0.70 -0.75 4.49 4.60 1f55A29 SER 42 HB2 0.01 0.00 0.06 -0.04 3.95 3.97 1f55A29 SER 42 HB3 0.01 -0.05 -0.00 -0.04 3.93 3.84 1f55A29 PRO 43 HA 0.01 0.11 0.43 -0.51 4.44 4.48 1f55A29 PRO 43 HB2 0.00 -0.11 0.17 -0.04 2.28 2.30 1f55A29 PRO 43 HB3 0.01 0.09 0.06 -0.04 2.02 2.14 1f55A29 PRO 43 HG2 0.01 -0.17 0.08 -0.04 2.03 1.90 1f55A29 PRO 43 HG3 0.01 0.17 0.04 -0.04 2.03 2.20 1f55A29 PRO 43 HD2 0.01 0.04 0.13 -0.04 3.68 3.83 1f55A29 PRO 43 HD3 0.02 0.45 -0.37 -0.04 3.65 3.71 1f55A29 SER 44 H 0.00 0.19 0.14 -0.55 8.46 8.25 1f55A29 SER 44 HA 0.00 0.15 0.36 -0.75 4.49 4.25 1f55A29 SER 44 HB2 -0.00 -0.15 0.00 -0.04 3.95 3.75 1f55A29 SER 44 HB3 -0.00 0.21 0.20 -0.04 3.93 4.30 1f55A29 GLU 45 H -0.00 0.27 0.13 -0.55 8.60 8.46 1f55A29 GLU 45 HA -0.01 0.02 0.39 -0.75 4.29 3.94 1f55A29 GLU 45 HB2 -0.01 0.08 0.18 -0.04 2.09 2.31 1f55A29 GLU 45 HB3 -0.01 0.01 0.12 -0.04 1.99 2.06 1f55A29 GLU 45 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 1f55A29 GLU 45 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 1f55A29 ALA 46 H -0.01 0.11 -0.28 -0.55 8.40 7.67 1f55A29 ALA 46 HA -0.01 0.05 0.33 -0.75 4.34 3.96 1f55A29 ALA 46 HB3 -0.01 0.03 0.02 -0.04 1.41 1.42 1f55A29 GLU 47 H -0.00 0.17 -0.13 -0.55 8.60 8.09 1f55A29 GLU 47 HA -0.01 0.09 0.50 -0.75 4.29 4.13 1f55A29 GLU 47 HB2 0.00 -0.13 0.16 -0.04 2.09 2.08 1f55A29 GLU 47 HB3 0.00 0.09 0.10 -0.04 1.99 2.14 1f55A29 GLU 47 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 1f55A29 GLU 47 HG3 0.00 -0.06 0.05 -0.04 2.34 2.28 1f55A29 VAL 48 H -0.01 0.50 -0.16 -0.55 8.24 8.02 1f55A29 VAL 48 HA -0.01 0.11 0.42 -0.75 4.13 3.89 1f55A29 VAL 48 HB -0.01 -0.15 0.24 -0.04 2.12 2.15 1f55A29 VAL 48 HG13 -0.00 -0.07 -0.01 -0.04 0.97 0.84 1f55A29 VAL 48 HG23 0.00 -0.03 -0.38 -0.04 0.95 0.50 1f55A29 ASN 49 H -0.01 0.52 0.19 -0.55 8.53 8.68 1f55A29 ASN 49 HA -0.01 -0.05 0.34 -0.75 4.76 4.28 1f55A29 ASN 49 HB2 -0.03 -0.08 0.11 -0.04 2.88 2.84 1f55A29 ASN 49 HB3 -0.02 0.19 0.09 -0.04 2.79 3.00 1f55A29 ASN 49 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.88 1f55A29 ASN 49 HD22 -0.07 -0.03 0.01 -0.04 7.74 7.60 1f55A29 ASP 50 H -0.01 0.38 -0.51 -0.55 8.40 7.71 1f55A29 ASP 50 HA -0.01 -0.04 0.35 -0.75 4.63 4.18 1f55A29 ASP 50 HB2 -0.01 0.08 0.18 -0.04 2.71 2.92 1f55A29 ASP 50 HB3 -0.01 0.07 0.18 -0.04 2.70 2.90 1f55A29 LEU 51 H -0.02 0.48 -0.30 -0.55 8.37 7.98 1f55A29 LEU 51 HA -0.03 0.01 0.39 -0.75 4.35 3.97 1f55A29 LEU 51 HB2 -0.03 0.25 0.28 -0.04 1.64 2.09 1f55A29 LEU 51 HB3 -0.06 -0.08 0.10 -0.04 1.64 1.56 1f55A29 LEU 51 HG -0.11 -0.05 -0.05 -0.04 1.64 1.39 1f55A29 LEU 51 HD13 -0.03 0.00 0.02 -0.04 0.93 0.89 1f55A29 LEU 51 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 1f55A29 MET 52 H -0.03 0.40 -0.11 -0.55 8.47 8.18 1f55A29 MET 52 HA -0.03 -0.02 0.15 -0.75 4.52 3.88 1f55A29 MET 52 HB2 -0.01 0.02 -0.19 -0.04 2.15 1.92 1f55A29 MET 52 HB3 0.00 0.10 -0.00 -0.04 2.03 2.09 1f55A29 MET 52 HG2 0.03 -0.10 -0.44 -0.04 2.63 2.07 1f55A29 MET 52 HG3 0.04 0.24 -0.51 -0.04 2.56 2.28 1f55A29 MET 52 HE3 0.03 0.08 0.02 -0.04 2.10 2.18 1f55A29 ASN 53 H 0.00 0.56 -0.40 -0.55 8.53 8.15 1f55A29 ASN 53 HA 0.03 -0.15 0.35 -0.75 4.76 4.24 1f55A29 ASN 53 HB2 0.02 -0.07 0.04 -0.04 2.88 2.84 1f55A29 ASN 53 HB3 0.00 0.15 0.18 -0.04 2.79 3.08 1f55A29 ASN 53 HD21 0.00 0.06 -0.09 -0.04 7.03 6.96 1f55A29 ASN 53 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 1f55A29 GLU 54 H -0.01 0.72 0.08 -0.55 8.60 8.84 1f55A29 GLU 54 HA -0.01 -0.04 0.35 -0.75 4.29 3.84 1f55A29 GLU 54 HB2 -0.02 0.17 0.26 -0.04 2.09 2.46 1f55A29 GLU 54 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.91 1f55A29 GLU 54 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 1f55A29 GLU 54 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 1f55A29 ILE 55 H -0.02 0.60 -0.25 -0.55 8.25 8.04 1f55A29 ILE 55 HA -0.03 0.05 0.43 -0.75 4.18 3.88 1f55A29 ILE 55 HB -0.03 -0.01 -0.00 -0.04 1.89 1.80 1f55A29 ILE 55 HG12 0.07 -0.15 -0.21 -0.04 1.49 1.16 1f55A29 ILE 55 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 1f55A29 ILE 55 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.65 1f55A29 ILE 55 HD13 0.14 0.00 -0.03 -0.04 0.88 0.95 1f55A29 ASP 56 H -0.00 0.34 -0.70 -0.55 8.40 7.49 1f55A29 ASP 56 HA 0.01 -0.15 0.43 -0.75 4.63 4.17 1f55A29 ASP 56 HB2 0.02 0.23 0.42 -0.04 2.71 3.34 1f55A29 ASP 56 HB3 0.01 -0.10 0.03 -0.04 2.70 2.60 1f55A29 VAL 57 H -0.00 -0.20 0.27 -0.55 8.24 7.76 1f55A29 VAL 57 HA -0.02 0.32 0.86 -0.75 4.13 4.54 1f55A29 VAL 57 HB -0.02 0.02 0.03 -0.04 2.12 2.11 1f55A29 VAL 57 HG13 -0.03 0.09 -0.22 -0.04 0.97 0.77 1f55A29 VAL 57 HG23 -0.01 -0.04 0.10 -0.04 0.95 0.96 1f55A29 ASP 58 H -0.01 -0.12 0.24 -0.55 8.40 7.97 1f55A29 ASP 58 HA -0.01 0.26 0.80 -0.75 4.63 4.91 1f55A29 ASP 58 HB2 -0.02 0.07 0.04 -0.04 2.71 2.76 1f55A29 ASP 58 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1f55A29 GLY 59 H -0.01 -0.13 0.00 -0.55 8.43 7.75 1f55A29 GLY 59 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1f55A29 GLY 59 HA3 -0.00 0.20 0.52 -0.51 4.01 4.22 1f55A29 ASN 60 H -0.03 0.08 0.13 -0.55 8.53 8.16 1f55A29 ASN 60 HA -0.44 0.29 0.80 -0.75 4.76 4.65 1f55A29 ASN 60 HB2 -0.12 0.03 0.15 -0.04 2.88 2.90 1f55A29 ASN 60 HB3 -0.10 0.10 -0.15 -0.04 2.79 2.59 1f55A29 ASN 60 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.88 1f55A29 ASN 60 HD22 0.02 0.19 -0.14 -0.04 7.74 7.76 1f55A29 HIS 61 H 0.15 0.11 -0.03 -0.55 8.41 8.09 1f55A29 HIS 61 HA 0.00 0.01 0.28 -0.75 4.63 4.17 1f55A29 HIS 61 HB2 0.01 0.29 0.15 -0.04 3.26 3.67 1f55A29 HIS 61 HB3 0.00 -0.09 0.14 -0.04 3.20 3.22 1f55A29 HIS 61 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 1f55A29 HIS 61 HE1 0.00 0.06 -0.10 -0.04 7.75 7.67 1f55A29 GLN 62 H 0.04 -0.06 -0.61 -0.55 8.47 7.29 1f55A29 GLN 62 HA 0.05 0.11 0.62 -0.75 4.36 4.38 1f55A29 GLN 62 HB2 0.03 -0.06 -0.11 -0.04 2.15 1.97 1f55A29 GLN 62 HB3 0.05 0.14 0.14 -0.04 2.02 2.31 1f55A29 GLN 62 HG2 0.06 0.02 0.19 -0.04 2.40 2.62 1f55A29 GLN 62 HG3 0.08 -0.02 -0.69 -0.04 2.39 1.72 1f55A29 GLN 62 HE21 0.03 0.08 -0.05 -0.04 6.97 6.99 1f55A29 GLN 62 HE22 0.03 -0.03 -0.06 -0.04 7.69 7.59 1f55A29 ILE 63 H 0.08 0.31 0.21 -0.55 8.25 8.30 1f55A29 ILE 63 HA 0.06 0.07 0.90 -0.75 4.18 4.46 1f55A29 ILE 63 HB 0.07 0.09 -0.05 -0.04 1.89 1.96 1f55A29 ILE 63 HG12 0.05 0.07 -0.16 -0.04 1.49 1.41 1f55A29 ILE 63 HG13 0.12 -0.19 0.03 -0.04 1.21 1.13 1f55A29 ILE 63 HG23 0.03 0.04 -0.55 -0.04 0.93 0.40 1f55A29 ILE 63 HD13 0.32 -0.05 -0.33 -0.04 0.88 0.79 1f55A29 GLU 64 H 0.08 0.08 0.16 -0.55 8.60 8.37 1f55A29 GLU 64 HA 0.30 0.35 0.80 -0.75 4.29 4.98 1f55A29 GLU 64 HB2 0.02 -0.11 0.09 -0.04 2.09 2.05 1f55A29 GLU 64 HB3 0.02 -0.01 0.23 -0.04 1.99 2.19 1f55A29 GLU 64 HG2 0.11 0.04 -0.11 -0.04 2.34 2.34 1f55A29 GLU 64 HG3 0.05 -0.04 0.02 -0.04 2.34 2.32 1f55A29 PHE 65 H -0.35 0.28 0.13 -0.55 8.34 7.85 1f55A29 PHE 65 HA -1.09 0.12 0.35 -0.75 4.62 3.24 1f55A29 PHE 65 HB2 -1.33 0.06 0.11 -0.04 3.15 1.95 1f55A29 PHE 65 HB3 -0.42 -0.06 0.23 -0.04 3.06 2.76 1f55A29 PHE 65 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.19 1f55A29 PHE 65 HE2 0.25 0.00 -0.26 -0.04 7.38 7.33 1f55A29 PHE 65 HZ 0.16 0.01 -0.07 -0.04 7.32 7.38 1f55A29 SER 66 H -0.04 0.16 0.04 -0.55 8.46 8.08 1f55A29 SER 66 HA -0.50 0.04 0.32 -0.75 4.49 3.60 1f55A29 SER 66 HB2 -0.03 0.04 0.12 -0.04 3.95 4.03 1f55A29 SER 66 HB3 -0.07 -0.06 0.06 -0.04 3.93 3.83 1f55A29 GLU 67 H -0.12 -0.05 -0.77 -0.55 8.60 7.12 1f55A29 GLU 67 HA -0.10 0.07 0.42 -0.75 4.29 3.92 1f55A29 GLU 67 HB2 0.03 0.12 0.11 -0.04 2.09 2.31 1f55A29 GLU 67 HB3 -0.01 0.26 0.08 -0.04 1.99 2.28 1f55A29 GLU 67 HG2 -0.04 0.08 -0.01 -0.04 2.34 2.33 1f55A29 GLU 67 HG3 -0.02 -0.13 -0.02 -0.04 2.34 2.13 1f55A29 PHE 68 H 0.05 0.47 0.05 -0.55 8.34 8.35 1f55A29 PHE 68 HA -0.08 0.05 0.33 -0.75 4.62 4.17 1f55A29 PHE 68 HB2 0.25 -0.03 0.05 -0.04 3.15 3.38 1f55A29 PHE 68 HB3 -0.05 0.11 0.25 -0.04 3.06 3.33 1f55A29 PHE 68 HD2 0.09 -0.02 -0.07 -0.04 7.28 7.24 1f55A29 PHE 68 HE2 0.38 -0.00 -0.10 -0.04 7.38 7.61 1f55A29 PHE 68 HZ 0.49 0.02 -0.03 -0.04 7.32 7.77 1f55A29 LEU 69 H -0.55 0.37 -0.51 -0.55 8.37 7.14 1f55A29 LEU 69 HA -1.10 -0.05 0.43 -0.75 4.35 2.87 1f55A29 LEU 69 HB2 -0.62 0.16 0.13 -0.04 1.64 1.27 1f55A29 LEU 69 HB3 -0.42 -0.00 -0.03 -0.04 1.64 1.15 1f55A29 LEU 69 HG -0.58 -0.06 -0.06 -0.04 1.64 0.91 1f55A29 LEU 69 HD13 -0.42 -0.02 -0.04 -0.04 0.93 0.41 1f55A29 LEU 69 HD23 -1.04 0.01 -0.23 -0.04 0.89 -0.42 1f55A29 ALA 70 H -0.30 0.49 0.04 -0.55 8.40 8.09 1f55A29 ALA 70 HA -0.18 -0.07 0.32 -0.75 4.34 3.66 1f55A29 ALA 70 HB3 -0.13 0.04 0.13 -0.04 1.41 1.42 1f55A29 LEU 71 H -0.21 0.33 -0.50 -0.55 8.37 7.44 1f55A29 LEU 71 HA -0.11 0.06 0.50 -0.75 4.35 4.04 1f55A29 LEU 71 HB2 -0.08 0.08 0.07 -0.04 1.64 1.66 1f55A29 LEU 71 HB3 -0.09 0.00 -0.00 -0.04 1.64 1.51 1f55A29 LEU 71 HG -0.06 -0.01 -0.01 -0.04 1.64 1.52 1f55A29 LEU 71 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.70 1f55A29 LEU 71 HD23 -0.03 -0.03 -0.16 -0.04 0.89 0.63 1f55A29 MET 72 H -0.46 0.26 -0.15 -0.55 8.47 7.57 1f55A29 MET 72 HA -0.26 -0.05 0.37 -0.75 4.52 3.83 1f55A29 MET 72 HB2 -1.20 0.22 0.39 -0.04 2.15 1.52 1f55A29 MET 72 HB3 -1.42 -0.26 0.19 -0.04 2.03 0.50 1f55A29 MET 72 HG2 -0.38 0.07 0.01 -0.04 2.63 2.28 1f55A29 MET 72 HG3 -1.48 -0.11 -0.03 -0.04 2.56 0.90 1f55A29 MET 72 HE3 0.68 0.01 -0.02 -0.04 2.10 2.73 1f55A29 SER 73 H -0.60 0.09 0.07 -0.55 8.46 7.47 1f55A29 SER 73 HA -0.13 -0.18 0.28 -0.75 4.49 3.70 1f55A29 SER 73 HB2 -0.09 0.22 0.01 -0.04 3.95 4.04 1f55A29 SER 73 HB3 -0.09 -0.15 0.04 -0.04 3.93 3.69 1f55A29 ARG 74 H 0.10 -0.11 -0.17 -0.55 8.46 7.72 1f55A29 ARG 74 HA 0.22 -0.12 0.27 -0.75 4.34 3.96 1f55A29 ARG 74 HB2 0.04 0.36 -0.08 -0.04 1.90 2.18 1f55A29 ARG 74 HB3 0.07 -0.03 0.14 -0.04 1.80 1.94 1f55A29 ARG 74 HG2 0.15 -0.18 -0.20 -0.04 1.67 1.40 1f55A29 ARG 74 HG3 0.07 -0.01 -0.11 -0.04 1.67 1.58 1f55A29 ARG 74 HD2 0.09 0.07 0.00 -0.04 3.22 3.34 1f55A29 ARG 74 HD3 0.20 -0.03 0.02 -0.04 3.22 3.37 1f55A29 GLN 75 H 0.04 -0.18 -0.19 -0.55 8.47 7.60 1f55A29 GLN 75 HA 0.04 -0.09 0.32 -0.75 4.36 3.88 1f55A29 GLN 75 HB2 0.07 -0.11 -0.70 -0.04 2.15 1.37 1f55A29 GLN 75 HB3 0.04 0.13 0.20 -0.04 2.02 2.35 1f55A29 GLN 75 HG2 0.08 -0.01 0.09 -0.04 2.40 2.52 1f55A29 GLN 75 HG3 0.09 -0.05 -0.02 -0.04 2.39 2.36 1f55A29 GLN 75 HE21 0.06 0.00 0.03 -0.04 6.97 7.03 1f55A29 GLN 75 HE22 0.04 -0.01 0.03 -0.04 7.69 7.71 1f55A29 LEU 76 H 0.02 -0.06 0.17 -0.55 8.37 7.95 1f55A29 LEU 76 HA -0.02 0.14 0.49 -0.75 4.35 4.21 1f55A29 LEU 76 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1f55A29 LEU 76 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.62 1f55A29 LEU 76 HG 0.01 -0.06 0.09 -0.04 1.64 1.63 1f55A29 LEU 76 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1f55A29 LEU 76 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.86 1f55A29 LYS 77 H -0.01 0.05 0.09 -0.55 8.42 7.99 1f55A29 LYS 77 HA 0.00 0.24 0.70 -0.75 4.32 4.50 1f55A29 LYS 77 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 1f55A29 LYS 77 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.74 1f55A29 LYS 77 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 1f55A29 LYS 77 HG3 -0.01 0.33 -0.23 -0.04 1.46 1.52 1f55A29 LYS 77 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.56 1f55A29 LYS 77 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.59 1f55A29 LYS 77 HE2 -0.02 0.18 -0.00 -0.04 2.99 3.11 1f55A29 LYS 77 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90