============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 54.362 31.354 21.811 -99.200 -91.000 HIS 14 0.900 53.294 48.180 21.905 -99.200 -91.000 TRP 28 1.040 40.914 29.090 21.474 -99.200 -91.000 TRP6 28 1.020 40.297 27.294 20.055 -99.200 -91.000 TYR 36 0.840 57.870 42.129 28.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y51B1 ALA 2 HA -0.02 -0.07 0.24 -0.75 4.34 3.74 1y51B1 ALA 2 HB3 -0.03 -0.04 -0.03 -0.04 1.41 1.27 1y51B1 GLU 3 H -0.02 0.23 0.16 -0.55 8.60 8.42 1y51B1 GLU 3 HA 0.01 0.32 0.99 -0.75 4.29 4.85 1y51B1 GLU 3 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.96 1y51B1 GLU 3 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 1y51B1 GLU 3 HG2 0.00 0.08 0.00 -0.04 2.34 2.38 1y51B1 GLU 3 HG3 -0.00 -0.04 -0.07 -0.04 2.34 2.19 1y51B1 LYS 4 H 0.01 0.65 0.32 -0.55 8.42 8.84 1y51B1 LYS 4 HA -0.14 0.06 0.66 -0.75 4.32 4.14 1y51B1 LYS 4 HB2 -0.10 0.03 -0.23 -0.04 1.87 1.54 1y51B1 LYS 4 HB3 -0.05 -0.04 -0.00 -0.04 1.79 1.65 1y51B1 LYS 4 HG2 -1.14 0.11 -0.13 -0.04 1.46 0.25 1y51B1 LYS 4 HG3 -0.36 -0.01 0.14 -0.04 1.46 1.19 1y51B1 LYS 4 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.47 1y51B1 LYS 4 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.50 1y51B1 LYS 4 HE2 -0.66 0.01 -0.03 -0.04 2.99 2.26 1y51B1 LYS 4 HE3 -0.27 0.01 0.02 -0.04 2.99 2.71 1y51B1 THR 5 H -0.20 0.13 0.19 -0.55 8.28 7.86 1y51B1 THR 5 HA 0.01 0.32 1.24 -0.75 4.39 5.21 1y51B1 THR 5 HB -0.01 0.07 0.12 -0.04 4.32 4.46 1y51B1 THR 5 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1y51B1 PHE 6 H 0.19 0.60 0.36 -0.55 8.34 8.93 1y51B1 PHE 6 HA -0.00 0.22 0.80 -0.75 4.62 4.88 1y51B1 PHE 6 HB2 -0.01 -0.05 -0.14 -0.04 3.15 2.92 1y51B1 PHE 6 HB3 -0.01 -0.02 -0.12 -0.04 3.06 2.87 1y51B1 PHE 6 HD2 -0.01 -0.05 -0.23 -0.04 7.28 6.95 1y51B1 PHE 6 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1y51B1 PHE 6 HZ -0.02 0.01 -0.13 -0.04 7.32 7.14 1y51B1 LYS 7 H 0.13 0.67 0.18 -0.55 8.42 8.84 1y51B1 LYS 7 HA 0.07 0.29 1.03 -0.75 4.32 4.96 1y51B1 LYS 7 HB2 0.04 -0.03 0.03 -0.04 1.87 1.87 1y51B1 LYS 7 HB3 0.05 -0.03 0.13 -0.04 1.79 1.89 1y51B1 LYS 7 HG2 0.03 -0.06 -0.16 -0.04 1.46 1.22 1y51B1 LYS 7 HG3 0.03 0.15 -0.21 -0.04 1.46 1.39 1y51B1 LYS 7 HD2 0.03 0.11 -0.04 -0.04 1.69 1.74 1y51B1 LYS 7 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 1y51B1 LYS 7 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1y51B1 LYS 7 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1y51B1 VAL 8 H 0.02 0.79 0.20 -0.55 8.24 8.70 1y51B1 VAL 8 HA -0.01 0.20 0.71 -0.75 4.13 4.28 1y51B1 VAL 8 HB -0.05 -0.10 0.25 -0.04 2.12 2.19 1y51B1 VAL 8 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.75 1y51B1 VAL 8 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.72 1y51B1 VAL 9 H -0.01 0.64 0.29 -0.55 8.24 8.62 1y51B1 VAL 9 HA 0.00 0.14 0.88 -0.75 4.13 4.39 1y51B1 VAL 9 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1y51B1 VAL 9 HG13 0.02 0.03 -0.18 -0.04 0.97 0.80 1y51B1 VAL 9 HG23 0.00 0.03 -0.39 -0.04 0.95 0.56 1y51B1 SER 10 H -0.02 0.17 0.13 -0.55 8.46 8.18 1y51B1 SER 10 HA -0.01 0.12 0.59 -0.75 4.49 4.44 1y51B1 SER 10 HB2 -0.02 0.19 0.17 -0.04 3.95 4.25 1y51B1 SER 10 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1y51B1 ASP 11 H 0.00 0.19 0.24 -0.55 8.40 8.29 1y51B1 ASP 11 HA 0.01 0.09 0.42 -0.75 4.63 4.39 1y51B1 ASP 11 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 1y51B1 ASP 11 HB3 0.01 0.01 -0.04 -0.04 2.70 2.63 1y51B1 SER 12 H 0.02 0.08 -0.33 -0.55 8.46 7.68 1y51B1 SER 12 HA 0.05 0.17 0.69 -0.75 4.49 4.65 1y51B1 SER 12 HB2 0.08 -0.02 0.08 -0.04 3.95 4.05 1y51B1 SER 12 HB3 0.03 -0.03 -0.00 -0.04 3.93 3.89 1y51B1 GLY 13 H 0.00 0.43 -0.42 -0.55 8.43 7.89 1y51B1 GLY 13 HA2 -0.08 0.01 -0.06 -0.51 4.01 3.37 1y51B1 GLY 13 HA3 -0.08 0.27 0.48 -0.51 4.01 4.18 1y51B1 ILE 14 H -0.41 0.60 0.13 -0.55 8.25 8.01 1y51B1 ILE 14 HA -0.14 0.10 0.83 -0.75 4.18 4.21 1y51B1 ILE 14 HB -0.24 -0.00 0.12 -0.04 1.89 1.73 1y51B1 ILE 14 HG12 -0.12 0.03 -0.16 -0.04 1.49 1.20 1y51B1 ILE 14 HG13 -0.16 -0.03 -0.32 -0.04 1.21 0.66 1y51B1 ILE 14 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1y51B1 ILE 14 HD13 -0.13 -0.01 -0.14 -0.04 0.88 0.56 1y51B1 HIS 15 H -0.04 0.26 0.06 -0.55 8.41 8.15 1y51B1 HIS 15 HA -0.02 0.16 0.73 -0.75 4.63 4.75 1y51B1 HIS 15 HB2 -0.02 0.04 -0.12 -0.04 3.26 3.12 1y51B1 HIS 15 HB3 -0.02 -0.10 0.08 -0.04 3.20 3.12 1y51B1 HIS 15 HD2 -0.02 -0.04 0.08 -0.04 6.97 6.96 1y51B1 HIS 15 HE1 -0.03 -0.01 -0.19 -0.04 7.75 7.47 1y51B1 ALA 16 H 0.10 0.17 0.11 -0.55 8.40 8.25 1y51B1 ALA 16 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1y51B1 ALA 16 HB3 0.03 0.05 0.00 -0.04 1.41 1.45 1y51B1 ARG 17 H 0.01 0.17 0.19 -0.55 8.46 8.28 1y51B1 ARG 17 HA 0.00 0.04 0.31 -0.75 4.34 3.94 1y51B1 PRO 18 HA -0.01 0.06 0.55 -0.51 4.44 4.53 1y51B1 PRO 18 HB2 -0.02 0.03 0.04 -0.04 2.28 2.28 1y51B1 PRO 18 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 1y51B1 PRO 18 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 1y51B1 PRO 18 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1y51B1 PRO 18 HD2 0.02 0.34 0.12 -0.04 3.68 4.13 1y51B1 PRO 18 HD3 0.01 -0.02 0.20 -0.04 3.65 3.79 1y51B1 ALA 19 H -0.01 0.52 -0.35 -0.55 8.40 8.02 1y51B1 ALA 19 HA -0.04 0.04 0.32 -0.75 4.34 3.90 1y51B1 ALA 19 HB3 -0.03 0.02 -0.31 -0.04 1.41 1.05 1y51B1 THR 20 H -0.00 0.49 -0.23 -0.55 8.28 7.98 1y51B1 THR 20 HA -0.00 -0.03 0.44 -0.75 4.39 4.05 1y51B1 THR 20 HB -0.00 0.18 0.20 -0.04 4.32 4.66 1y51B1 THR 20 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1y51B1 ILE 21 H -0.01 0.50 -0.15 -0.55 8.25 8.04 1y51B1 ILE 21 HA -0.00 -0.00 0.40 -0.75 4.18 3.83 1y51B1 ILE 21 HB -0.01 0.12 0.15 -0.04 1.89 2.11 1y51B1 ILE 21 HG12 -0.00 -0.04 0.00 -0.04 1.49 1.41 1y51B1 ILE 21 HG13 -0.00 0.06 0.06 -0.04 1.21 1.28 1y51B1 ILE 21 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1y51B1 ILE 21 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.78 1y51B1 LEU 22 H -0.02 0.56 -0.18 -0.55 8.37 8.19 1y51B1 LEU 22 HA -0.01 -0.01 0.49 -0.75 4.35 4.07 1y51B1 LEU 22 HB2 -0.05 0.06 0.05 -0.04 1.64 1.67 1y51B1 LEU 22 HB3 -0.03 0.15 0.12 -0.04 1.64 1.83 1y51B1 LEU 22 HG -0.04 -0.02 -0.17 -0.04 1.64 1.37 1y51B1 LEU 22 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.75 1y51B1 LEU 22 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.66 1y51B1 VAL 23 H -0.01 0.53 -0.17 -0.55 8.24 8.05 1y51B1 VAL 23 HA 0.02 0.17 0.40 -0.75 4.13 3.96 1y51B1 VAL 23 HB 0.00 0.09 0.14 -0.04 2.12 2.31 1y51B1 VAL 23 HG13 0.01 -0.05 -0.16 -0.04 0.97 0.72 1y51B1 VAL 23 HG23 -0.00 0.06 -0.06 -0.04 0.95 0.90 1y51B1 GLN 24 H 0.00 0.49 -0.19 -0.55 8.47 8.22 1y51B1 GLN 24 HA -0.01 0.00 0.39 -0.75 4.36 3.98 1y51B1 GLN 24 HB2 -0.00 0.08 0.17 -0.04 2.15 2.36 1y51B1 GLN 24 HB3 -0.02 -0.04 0.01 -0.04 2.02 1.93 1y51B1 GLN 24 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 1y51B1 GLN 24 HG3 -0.01 0.14 0.05 -0.04 2.39 2.53 1y51B1 GLN 24 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 1y51B1 GLN 24 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.61 1y51B1 THR 25 H 0.03 0.62 -0.13 -0.55 8.28 8.24 1y51B1 THR 25 HA 0.06 -0.01 0.49 -0.75 4.39 4.18 1y51B1 THR 25 HB 0.07 0.16 0.14 -0.04 4.32 4.65 1y51B1 THR 25 HG23 0.22 -0.01 -0.26 -0.04 1.22 1.13 1y51B1 ALA 26 H 0.08 0.59 -0.18 -0.55 8.40 8.35 1y51B1 ALA 26 HA 0.29 -0.05 0.35 -0.75 4.34 4.18 1y51B1 ALA 26 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 1y51B1 SER 27 H 0.03 0.48 -0.29 -0.55 8.46 8.13 1y51B1 SER 27 HA 0.02 0.02 0.20 -0.75 4.49 3.97 1y51B1 SER 27 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.93 1y51B1 SER 27 HB3 0.00 0.07 0.12 -0.04 3.93 4.08 1y51B1 LYS 28 H -0.18 0.36 -0.53 -0.55 8.42 7.51 1y51B1 LYS 28 HA -0.34 -0.01 0.42 -0.75 4.32 3.64 1y51B1 LYS 28 HB2 -0.61 0.34 0.11 -0.04 1.87 1.68 1y51B1 LYS 28 HB3 -1.81 -0.11 -0.14 -0.04 1.79 -0.31 1y51B1 LYS 28 HG2 -0.44 -0.06 0.06 -0.04 1.46 0.98 1y51B1 LYS 28 HG3 -0.28 0.04 0.03 -0.04 1.46 1.20 1y51B1 LYS 28 HD2 -0.23 -0.04 -0.01 -0.04 1.69 1.37 1y51B1 LYS 28 HD3 -0.40 0.04 0.00 -0.04 1.68 1.28 1y51B1 LYS 28 HE2 -1.47 -0.02 -0.05 -0.04 2.99 1.41 1y51B1 LYS 28 HE3 -0.53 -0.02 0.01 -0.04 2.99 2.41 1y51B1 TRP 29 H -0.03 0.48 -0.31 -0.55 7.97 7.56 1y51B1 TRP 29 HA 0.00 0.03 0.59 -0.75 4.62 4.49 1y51B1 TRP 29 HB2 0.00 0.19 0.01 -0.04 3.23 3.39 1y51B1 TRP 29 HB3 0.01 -0.24 -0.01 -0.04 3.23 2.94 1y51B1 TRP 29 HD1 -0.00 0.14 0.09 -0.04 7.22 7.41 1y51B1 TRP 29 HE1 -0.00 0.04 -0.04 -0.04 10.20 10.16 1y51B1 TRP 29 HE3 0.00 -0.10 -0.01 -0.04 7.59 7.44 1y51B1 TRP 29 HZ2 0.00 -0.01 -0.05 -0.04 7.44 7.34 1y51B1 TRP 29 HZ3 0.00 -0.04 -0.04 -0.04 7.13 7.01 1y51B1 TRP 29 HH2 0.00 -0.02 -0.05 -0.04 7.19 7.08 1y51B1 ASN 30 H 0.23 0.05 0.15 -0.55 8.53 8.41 1y51B1 ASN 30 HA 0.07 0.17 0.51 -0.75 4.76 4.75 1y51B1 ASN 30 HB2 0.12 -0.20 0.11 -0.04 2.88 2.87 1y51B1 ASN 30 HB3 0.07 -0.01 0.03 -0.04 2.79 2.84 1y51B1 ASN 30 HD21 0.05 0.06 0.04 -0.04 7.03 7.14 1y51B1 ASN 30 HD22 0.09 -0.11 0.04 -0.04 7.74 7.72 1y51B1 SER 31 H 0.18 -0.09 -0.22 -0.55 8.46 7.78 1y51B1 SER 31 HA 0.06 0.03 0.49 -0.75 4.49 4.32 1y51B1 SER 31 HB2 0.09 0.03 -0.27 -0.04 3.95 3.77 1y51B1 SER 31 HB3 0.04 0.13 -0.29 -0.04 3.93 3.76 1y51B1 GLU 32 H 0.04 0.40 0.35 -0.55 8.60 8.84 1y51B1 GLU 32 HA 0.05 0.15 0.78 -0.75 4.29 4.51 1y51B1 GLU 32 HB2 0.03 -0.04 0.18 -0.04 2.09 2.22 1y51B1 GLU 32 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1y51B1 GLU 32 HG2 0.03 0.00 0.11 -0.04 2.34 2.44 1y51B1 GLU 32 HG3 0.02 -0.03 0.06 -0.04 2.34 2.35 1y51B1 ILE 33 H 0.04 0.18 0.17 -0.55 8.25 8.09 1y51B1 ILE 33 HA 0.03 0.31 1.02 -0.75 4.18 4.79 1y51B1 ILE 33 HB 0.06 -0.09 0.02 -0.04 1.89 1.85 1y51B1 ILE 33 HG12 0.04 -0.02 -0.22 -0.04 1.49 1.25 1y51B1 ILE 33 HG13 0.08 0.00 -0.86 -0.04 1.21 0.39 1y51B1 ILE 33 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 1y51B1 ILE 33 HD13 0.16 0.01 -0.09 -0.04 0.88 0.91 1y51B1 GLN 34 H 0.03 0.69 0.38 -0.55 8.47 9.02 1y51B1 GLN 34 HA 0.03 0.10 1.28 -0.75 4.36 5.01 1y51B1 GLN 34 HB2 0.03 -0.05 0.03 -0.04 2.15 2.12 1y51B1 GLN 34 HB3 0.03 0.08 0.03 -0.04 2.02 2.11 1y51B1 GLN 34 HG2 0.02 0.01 -0.17 -0.04 2.40 2.22 1y51B1 GLN 34 HG3 0.02 0.00 -0.27 -0.04 2.39 2.11 1y51B1 GLN 34 HE21 0.02 0.05 -0.38 -0.04 6.97 6.62 1y51B1 GLN 34 HE22 0.02 -0.00 -0.31 -0.04 7.69 7.36 1y51B1 LEU 35 H 0.03 0.59 0.31 -0.55 8.37 8.75 1y51B1 LEU 35 HA 0.04 0.26 0.89 -0.75 4.35 4.79 1y51B1 LEU 35 HB2 0.01 0.00 -0.02 -0.04 1.64 1.59 1y51B1 LEU 35 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 1y51B1 LEU 35 HG 0.04 0.01 -0.37 -0.04 1.64 1.28 1y51B1 LEU 35 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1y51B1 LEU 35 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1y51B1 GLU 36 H 0.07 0.74 0.35 -0.55 8.60 9.21 1y51B1 GLU 36 HA 0.06 0.39 1.16 -0.75 4.29 5.13 1y51B1 GLU 36 HB2 0.03 -0.04 -0.14 -0.04 2.09 1.91 1y51B1 GLU 36 HB3 0.05 -0.02 0.12 -0.04 1.99 2.10 1y51B1 GLU 36 HG2 0.02 0.10 -0.30 -0.04 2.34 2.11 1y51B1 GLU 36 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 1y51B1 TYR 37 H 0.10 0.69 0.31 -0.55 8.29 8.84 1y51B1 TYR 37 HA 0.01 0.14 0.69 -0.75 4.56 4.65 1y51B1 TYR 37 HB2 -0.00 -0.00 0.04 -0.04 3.06 3.06 1y51B1 TYR 37 HB3 -0.00 0.04 0.10 -0.04 2.98 3.08 1y51B1 TYR 37 HD2 0.00 0.16 0.06 -0.04 7.15 7.33 1y51B1 TYR 37 HE2 0.01 0.03 0.03 -0.04 6.85 6.88 1y51B1 ASN 38 H -0.25 0.23 0.15 -0.55 8.53 8.11 1y51B1 ASN 38 HA -0.28 0.02 0.37 -0.75 4.76 4.12 1y51B1 ASN 38 HB2 -1.48 0.00 -0.04 -0.04 2.88 1.31 1y51B1 ASN 38 HB3 -0.64 0.15 0.04 -0.04 2.79 2.30 1y51B1 ASN 38 HD21 -0.11 -0.03 0.06 -0.04 7.03 6.91 1y51B1 ASN 38 HD22 -0.20 0.06 0.06 -0.04 7.74 7.62 1y51B1 GLY 39 H -0.09 0.00 -0.35 -0.55 8.43 7.45 1y51B1 GLY 39 HA2 -0.04 -0.04 0.21 -0.51 4.01 3.63 1y51B1 GLY 39 HA3 -0.06 0.16 0.48 -0.51 4.01 4.07 1y51B1 LYS 40 H -0.06 0.41 -0.22 -0.55 8.42 8.00 1y51B1 LYS 40 HA -0.01 0.16 0.98 -0.75 4.32 4.70 1y51B1 LYS 40 HB2 -0.02 0.05 -0.08 -0.04 1.87 1.78 1y51B1 LYS 40 HB3 0.00 0.09 0.11 -0.04 1.79 1.95 1y51B1 LYS 40 HG2 0.03 -0.02 -0.23 -0.04 1.46 1.19 1y51B1 LYS 40 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 1y51B1 LYS 40 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1y51B1 LYS 40 HD3 0.02 0.07 -0.04 -0.04 1.68 1.68 1y51B1 LYS 40 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.87 1y51B1 LYS 40 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1y51B1 THR 41 H 0.01 0.23 0.15 -0.55 8.28 8.12 1y51B1 THR 41 HA 0.03 0.24 0.83 -0.75 4.39 4.74 1y51B1 THR 41 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 1y51B1 THR 41 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.95 1y51B1 VAL 42 H 0.03 0.71 0.35 -0.55 8.24 8.78 1y51B1 VAL 42 HA 0.02 0.15 0.89 -0.75 4.13 4.43 1y51B1 VAL 42 HB 0.02 -0.09 0.04 -0.04 2.12 2.05 1y51B1 VAL 42 HG13 0.03 0.06 -0.26 -0.04 0.97 0.76 1y51B1 VAL 42 HG23 0.03 0.06 -0.30 -0.04 0.95 0.70 1y51B1 ASN 43 H 0.02 0.14 0.17 -0.55 8.53 8.31 1y51B1 ASN 43 HA 0.02 0.22 0.86 -0.75 4.76 5.11 1y51B1 ASN 43 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 1y51B1 ASN 43 HB3 0.02 -0.05 0.22 -0.04 2.79 2.93 1y51B1 ASN 43 HD21 0.02 0.07 -0.01 -0.04 7.03 7.07 1y51B1 ASN 43 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1y51B1 LEU 44 H 0.03 0.69 0.31 -0.55 8.37 8.86 1y51B1 LEU 44 HA 0.02 0.08 0.35 -0.75 4.35 4.04 1y51B1 LEU 44 HB2 0.02 -0.04 -0.29 -0.04 1.64 1.29 1y51B1 LEU 44 HB3 0.03 0.04 -0.18 -0.04 1.64 1.49 1y51B1 LEU 44 HG 0.02 0.03 -0.11 -0.04 1.64 1.54 1y51B1 LEU 44 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1y51B1 LEU 44 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 1y51B1 LYS 45 H 0.03 0.07 -0.32 -0.55 8.42 7.64 1y51B1 LYS 45 HA 0.02 0.25 0.78 -0.75 4.32 4.62 1y51B1 LYS 45 HB2 0.02 -0.05 -0.03 -0.04 1.87 1.78 1y51B1 LYS 45 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 1y51B1 LYS 45 HG2 0.05 0.04 -0.26 -0.04 1.46 1.25 1y51B1 LYS 45 HG3 0.05 -0.10 -0.04 -0.04 1.46 1.33 1y51B1 LYS 45 HD2 0.04 -0.08 0.01 -0.04 1.69 1.61 1y51B1 LYS 45 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 1y51B1 LYS 45 HE2 0.10 0.17 -0.15 -0.04 2.99 3.07 1y51B1 LYS 45 HE3 0.08 -0.17 0.03 -0.04 2.99 2.89 1y51B1 SER 46 H 0.02 0.46 -0.46 -0.55 8.46 7.93 1y51B1 SER 46 HA 0.01 0.15 0.87 -0.75 4.49 4.76 1y51B1 SER 46 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 1y51B1 SER 46 HB3 0.01 0.10 0.21 -0.04 3.93 4.22 1y51B1 ILE 47 H 0.01 0.27 0.00 -0.55 8.25 7.98 1y51B1 ILE 47 HA 0.01 0.11 0.35 -0.75 4.18 3.90 1y51B1 ILE 47 HB 0.00 0.09 0.05 -0.04 1.89 1.99 1y51B1 ILE 47 HG12 0.01 -0.01 -0.17 -0.04 1.49 1.28 1y51B1 ILE 47 HG13 0.01 -0.00 -0.05 -0.04 1.21 1.12 1y51B1 ILE 47 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 1y51B1 ILE 47 HD13 0.00 0.02 -0.04 -0.04 0.88 0.83 1y51B1 MET 48 H 0.01 0.11 -0.14 -0.55 8.47 7.90 1y51B1 MET 48 HA 0.01 0.09 0.35 -0.75 4.52 4.22 1y51B1 MET 48 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1y51B1 MET 48 HB3 0.01 0.04 -0.03 -0.04 2.03 2.01 1y51B1 MET 48 HG2 0.01 0.03 -0.00 -0.04 2.63 2.63 1y51B1 MET 48 HG3 0.01 -0.00 0.04 -0.04 2.56 2.57 1y51B1 MET 48 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 1y51B1 GLY 49 H 0.01 0.10 -0.27 -0.55 8.43 7.73 1y51B1 GLY 49 HA2 0.02 0.08 0.43 -0.51 4.01 4.03 1y51B1 GLY 49 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 1y51B1 VAL 50 H 0.01 0.41 -0.10 -0.55 8.24 8.01 1y51B1 VAL 50 HA 0.01 0.04 0.38 -0.75 4.13 3.80 1y51B1 VAL 50 HB -0.00 0.03 0.08 -0.04 2.12 2.19 1y51B1 VAL 50 HG13 -0.03 0.00 -0.17 -0.04 0.97 0.73 1y51B1 VAL 50 HG23 0.00 0.06 -0.06 -0.04 0.95 0.91 1y51B1 MET 51 H 0.02 0.56 -0.15 -0.55 8.47 8.34 1y51B1 MET 51 HA 0.04 0.05 0.42 -0.75 4.52 4.27 1y51B1 MET 51 HB2 0.03 0.12 0.13 -0.04 2.15 2.39 1y51B1 MET 51 HB3 0.06 -0.04 0.06 -0.04 2.03 2.06 1y51B1 MET 51 HG2 0.02 0.19 0.04 -0.04 2.63 2.85 1y51B1 MET 51 HG3 0.03 -0.06 -0.01 -0.04 2.56 2.47 1y51B1 MET 51 HE3 0.03 0.04 -0.05 -0.04 2.10 2.07 1y51B1 SER 52 H 0.03 0.32 -0.31 -0.55 8.46 7.95 1y51B1 SER 52 HA 0.04 -0.02 0.32 -0.75 4.49 4.08 1y51B1 SER 52 HB2 0.03 -0.07 0.08 -0.04 3.95 3.95 1y51B1 SER 52 HB3 0.03 0.06 0.15 -0.04 3.93 4.13 1y51B1 LEU 53 H 0.04 0.34 -0.49 -0.55 8.37 7.71 1y51B1 LEU 53 HA 0.11 0.04 0.28 -0.75 4.35 4.02 1y51B1 LEU 53 HB2 0.03 0.09 0.06 -0.04 1.64 1.78 1y51B1 LEU 53 HB3 0.21 -0.06 0.02 -0.04 1.64 1.77 1y51B1 LEU 53 HG 0.05 0.19 0.04 -0.04 1.64 1.88 1y51B1 LEU 53 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.87 1y51B1 LEU 53 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.85 1y51B1 GLY 54 H 0.05 0.36 -0.23 -0.55 8.43 8.06 1y51B1 GLY 54 HA2 0.20 0.01 0.28 -0.51 4.01 3.99 1y51B1 GLY 54 HA3 0.12 0.02 0.29 -0.51 4.01 3.93 1y51B1 ILE 55 H -0.22 0.11 -0.05 -0.55 8.25 7.53 1y51B1 ILE 55 HA -0.70 0.14 0.26 -0.75 4.18 3.13 1y51B1 ILE 55 HB -0.33 -0.07 0.16 -0.04 1.89 1.61 1y51B1 ILE 55 HG12 -0.58 0.00 -0.06 -0.04 1.49 0.81 1y51B1 ILE 55 HG13 -0.20 -0.01 -0.16 -0.04 1.21 0.80 1y51B1 ILE 55 HG23 -0.45 -0.00 -0.14 -0.04 0.93 0.30 1y51B1 ILE 55 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 1y51B1 PRO 56 HA -0.02 0.10 0.63 -0.51 4.44 4.65 1y51B1 PRO 56 HB2 0.01 0.10 0.07 -0.04 2.28 2.42 1y51B1 PRO 56 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 1y51B1 PRO 56 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 1y51B1 PRO 56 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 1y51B1 PRO 56 HD2 -0.63 -0.04 0.21 -0.04 3.68 3.17 1y51B1 PRO 56 HD3 -0.20 0.39 0.30 -0.04 3.65 4.10 1y51B1 LYS 57 H -0.00 0.14 0.08 -0.55 8.42 8.08 1y51B1 LYS 57 HA -0.03 0.06 0.45 -0.75 4.32 4.04 1y51B1 LYS 57 HB2 0.00 0.10 0.12 -0.04 1.87 2.05 1y51B1 LYS 57 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1y51B1 LYS 57 HG2 0.00 0.03 -0.17 -0.04 1.46 1.28 1y51B1 LYS 57 HG3 -0.00 0.09 -0.30 -0.04 1.46 1.21 1y51B1 LYS 57 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 1y51B1 LYS 57 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.55 1y51B1 LYS 57 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 1y51B1 LYS 57 HE3 0.00 0.06 -0.13 -0.04 2.99 2.89 1y51B1 GLY 58 H -0.01 0.47 0.22 -0.55 8.43 8.56 1y51B1 GLY 58 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 1y51B1 GLY 58 HA3 0.02 0.04 0.39 -0.51 4.01 3.94 1y51B1 ALA 59 H -0.03 0.34 -0.29 -0.55 8.40 7.87 1y51B1 ALA 59 HA 0.11 0.03 0.50 -0.75 4.34 4.22 1y51B1 ALA 59 HB3 -0.14 0.01 0.04 -0.04 1.41 1.28 1y51B1 THR 60 H 0.15 0.12 0.26 -0.55 8.28 8.27 1y51B1 THR 60 HA 0.09 0.35 1.07 -0.75 4.39 5.14 1y51B1 THR 60 HB 0.09 -0.08 0.19 -0.04 4.32 4.48 1y51B1 THR 60 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 1y51B1 ILE 61 H 0.13 0.61 0.34 -0.55 8.25 8.78 1y51B1 ILE 61 HA 0.17 0.24 1.00 -0.75 4.18 4.83 1y51B1 ILE 61 HB 0.08 0.02 0.01 -0.04 1.89 1.95 1y51B1 ILE 61 HG12 0.11 0.08 -0.10 -0.04 1.49 1.54 1y51B1 ILE 61 HG13 0.23 -0.08 -0.23 -0.04 1.21 1.08 1y51B1 ILE 61 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1y51B1 ILE 61 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.54 1y51B1 LYS 62 H 0.11 0.60 0.36 -0.55 8.42 8.94 1y51B1 LYS 62 HA 0.12 0.28 1.20 -0.75 4.32 5.17 1y51B1 LYS 62 HB2 0.05 -0.01 -0.15 -0.04 1.87 1.72 1y51B1 LYS 62 HB3 0.06 -0.08 0.09 -0.04 1.79 1.82 1y51B1 LYS 62 HG2 0.04 0.02 -0.31 -0.04 1.46 1.18 1y51B1 LYS 62 HG3 0.03 0.03 -0.12 -0.04 1.46 1.35 1y51B1 LYS 62 HD2 0.01 0.01 -0.12 -0.04 1.69 1.54 1y51B1 LYS 62 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.54 1y51B1 LYS 62 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.81 1y51B1 LYS 62 HE3 0.02 0.01 -0.16 -0.04 2.99 2.82 1y51B1 ILE 63 H 0.20 0.67 0.36 -0.55 8.25 8.92 1y51B1 ILE 63 HA 0.07 0.31 1.09 -0.75 4.18 4.90 1y51B1 ILE 63 HB 0.30 -0.02 0.08 -0.04 1.89 2.21 1y51B1 ILE 63 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 1y51B1 ILE 63 HG13 0.12 -0.09 -0.23 -0.04 1.21 0.97 1y51B1 ILE 63 HG23 0.05 0.02 -0.12 -0.04 0.93 0.85 1y51B1 ILE 63 HD13 -0.20 -0.00 -0.13 -0.04 0.88 0.50 1y51B1 THR 64 H 0.04 0.46 0.32 -0.55 8.28 8.56 1y51B1 THR 64 HA 0.02 0.37 1.01 -0.75 4.39 5.04 1y51B1 THR 64 HB 0.01 0.06 0.02 -0.04 4.32 4.37 1y51B1 THR 64 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1y51B1 ALA 65 H 0.00 0.85 0.31 -0.55 8.40 9.01 1y51B1 ALA 65 HA 0.01 0.24 0.88 -0.75 4.34 4.72 1y51B1 ALA 65 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.23 1y51B1 GLU 66 H 0.02 0.66 0.25 -0.55 8.60 8.99 1y51B1 GLU 66 HA 0.00 0.19 0.99 -0.75 4.29 4.73 1y51B1 GLU 66 HB2 0.02 -0.06 0.16 -0.04 2.09 2.16 1y51B1 GLU 66 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1y51B1 GLU 66 HG2 0.01 -0.01 -0.07 -0.04 2.34 2.23 1y51B1 GLU 66 HG3 0.01 0.20 -0.27 -0.04 2.34 2.23 1y51B1 GLY 67 H 0.01 0.32 0.22 -0.55 8.43 8.43 1y51B1 GLY 67 HA2 0.02 0.12 0.31 -0.51 4.01 3.95 1y51B1 GLY 67 HA3 0.03 0.08 0.71 -0.51 4.01 4.32 1y51B1 ALA 68 H 0.04 0.22 0.14 -0.55 8.40 8.25 1y51B1 ALA 68 HA 0.01 0.14 0.23 -0.75 4.34 3.97 1y51B1 ALA 68 HB3 0.03 0.03 0.12 -0.04 1.41 1.56 1y51B1 ASP 69 H 0.05 0.02 -0.28 -0.55 8.40 7.65 1y51B1 ASP 69 HA 0.00 0.24 0.88 -0.75 4.63 5.00 1y51B1 ASP 69 HB2 0.14 0.02 0.17 -0.04 2.71 3.00 1y51B1 ASP 69 HB3 0.15 0.09 0.02 -0.04 2.70 2.93 1y51B1 ALA 70 H -0.03 0.51 -0.31 -0.55 8.40 8.03 1y51B1 ALA 70 HA -0.09 0.04 0.08 -0.75 4.34 3.62 1y51B1 ALA 70 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.32 1y51B1 ALA 71 H -0.08 0.16 -0.14 -0.55 8.40 7.79 1y51B1 ALA 71 HA -0.10 0.11 0.44 -0.75 4.34 4.04 1y51B1 ALA 71 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 1y51B1 GLU 72 H -0.21 0.10 -0.22 -0.55 8.60 7.73 1y51B1 GLU 72 HA -0.29 0.07 0.47 -0.75 4.29 3.79 1y51B1 GLU 72 HB2 -0.39 0.07 0.09 -0.04 2.09 1.82 1y51B1 GLU 72 HB3 -0.53 0.04 0.02 -0.04 1.99 1.48 1y51B1 GLU 72 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1y51B1 GLU 72 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 1y51B1 ALA 73 H -0.61 0.46 -0.25 -0.55 8.40 7.45 1y51B1 ALA 73 HA -2.04 0.08 0.38 -0.75 4.34 2.01 1y51B1 ALA 73 HB3 -0.38 0.03 -0.02 -0.04 1.41 1.00 1y51B1 MET 74 H -0.26 0.55 -0.17 -0.55 8.47 8.04 1y51B1 MET 74 HA -0.06 0.03 0.28 -0.75 4.52 4.01 1y51B1 MET 74 HB2 -0.07 0.08 0.02 -0.04 2.15 2.15 1y51B1 MET 74 HB3 -0.08 0.06 0.07 -0.04 2.03 2.04 1y51B1 MET 74 HG2 -0.01 0.00 -0.15 -0.04 2.63 2.44 1y51B1 MET 74 HG3 0.05 -0.03 -0.15 -0.04 2.56 2.39 1y51B1 MET 74 HE3 0.02 0.00 -0.39 -0.04 2.10 1.69 1y51B1 ALA 75 H -0.19 0.50 -0.23 -0.55 8.40 7.93 1y51B1 ALA 75 HA -0.02 0.02 0.43 -0.75 4.34 4.01 1y51B1 ALA 75 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 1y51B1 ALA 76 H -0.23 0.51 -0.22 -0.55 8.40 7.92 1y51B1 ALA 76 HA 0.06 -0.00 0.34 -0.75 4.34 3.98 1y51B1 ALA 76 HB3 0.20 0.03 0.06 -0.04 1.41 1.66 1y51B1 LEU 77 H -0.07 0.60 -0.20 -0.55 8.37 8.16 1y51B1 LEU 77 HA 0.00 0.01 0.49 -0.75 4.35 4.11 1y51B1 LEU 77 HB2 -0.03 0.09 0.08 -0.04 1.64 1.74 1y51B1 LEU 77 HB3 -0.08 -0.06 -0.07 -0.04 1.64 1.39 1y51B1 LEU 77 HG 0.05 0.05 -0.10 -0.04 1.64 1.60 1y51B1 LEU 77 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 1y51B1 LEU 77 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 1y51B1 THR 78 H 0.03 0.62 -0.21 -0.55 8.28 8.16 1y51B1 THR 78 HA 0.04 -0.01 0.39 -0.75 4.39 4.06 1y51B1 THR 78 HB 0.07 0.18 0.18 -0.04 4.32 4.71 1y51B1 THR 78 HG23 0.16 -0.03 -0.11 -0.04 1.22 1.20 1y51B1 ASP 79 H 0.02 0.58 -0.14 -0.55 8.40 8.31 1y51B1 ASP 79 HA 0.02 0.00 0.51 -0.75 4.63 4.41 1y51B1 ASP 79 HB2 0.04 0.19 0.18 -0.04 2.71 3.08 1y51B1 ASP 79 HB3 0.03 -0.06 -0.03 -0.04 2.70 2.60 1y51B1 THR 80 H 0.01 0.56 -0.12 -0.55 8.28 8.18 1y51B1 THR 80 HA 0.00 0.00 0.53 -0.75 4.39 4.18 1y51B1 THR 80 HB -0.01 0.08 0.14 -0.04 4.32 4.49 1y51B1 THR 80 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 1y51B1 LEU 81 H -0.09 0.71 -0.11 -0.55 8.37 8.33 1y51B1 LEU 81 HA -0.10 -0.03 0.47 -0.75 4.35 3.93 1y51B1 LEU 81 HB2 -0.22 0.16 0.10 -0.04 1.64 1.64 1y51B1 LEU 81 HB3 -0.20 -0.09 -0.04 -0.04 1.64 1.27 1y51B1 LEU 81 HG -0.24 0.04 -0.00 -0.04 1.64 1.40 1y51B1 LEU 81 HD13 -0.97 -0.02 -0.20 -0.04 0.93 -0.30 1y51B1 LEU 81 HD23 -0.21 -0.03 -0.12 -0.04 0.89 0.49 1y51B1 ALA 82 H -0.02 0.46 -0.27 -0.55 8.40 8.03 1y51B1 ALA 82 HA 0.00 0.05 0.58 -0.75 4.34 4.21 1y51B1 ALA 82 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1y51B1 LYS 83 H -0.00 0.60 0.03 -0.55 8.42 8.50 1y51B1 LYS 83 HA 0.00 0.02 0.29 -0.75 4.32 3.88 1y51B1 LYS 83 HB2 0.00 0.08 0.18 -0.04 1.87 2.10 1y51B1 LYS 83 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.71 1y51B1 LYS 83 HG2 0.01 -0.04 0.05 -0.04 1.46 1.44 1y51B1 LYS 83 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1y51B1 LYS 83 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1y51B1 LYS 83 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1y51B1 LYS 83 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1y51B1 LYS 83 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1y51B1 GLU 84 H -0.02 0.46 -0.32 -0.55 8.60 8.18 1y51B1 GLU 84 HA -0.01 0.11 0.71 -0.75 4.29 4.35 1y51B1 GLU 84 HB2 -0.03 0.10 0.05 -0.04 2.09 2.17 1y51B1 GLU 84 HB3 -0.02 -0.10 0.13 -0.04 1.99 1.95 1y51B1 GLU 84 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 1y51B1 GLU 84 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1y51B1 GLY 85 H -0.01 0.43 -0.47 -0.55 8.43 7.83 1y51B1 GLY 85 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 1y51B1 GLY 85 HA3 -0.01 -0.00 0.32 -0.51 4.01 3.81 1y51B1 LEU 86 H -0.03 0.51 -0.05 -0.55 8.37 8.25 1y51B1 LEU 86 HA -0.04 0.07 0.69 -0.75 4.35 4.32 1y51B1 LEU 86 HB2 -0.08 0.06 0.13 -0.04 1.64 1.71 1y51B1 LEU 86 HB3 -0.09 -0.07 -0.06 -0.04 1.64 1.38 1y51B1 LEU 86 HG -0.04 0.06 -0.23 -0.04 1.64 1.39 1y51B1 LEU 86 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.62 1y51B1 LEU 86 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1y51B1 ALA 87 H -0.03 0.48 0.04 -0.55 8.40 8.34 1y51B1 ALA 87 HA 0.02 0.19 0.86 -0.75 4.34 4.66 1y51B1 ALA 87 HB3 -0.05 -0.01 -0.34 -0.04 1.41 0.96 1y51B1 GLU 88 H 0.13 0.57 0.15 -0.55 8.60 8.91 1y51B1 GLU 88 HA 0.20 0.21 0.55 -0.75 4.29 4.49 1y51B1 GLU 88 HB2 0.06 0.01 0.06 -0.04 2.09 2.17 1y51B1 GLU 88 HB3 0.06 0.08 -0.09 -0.04 1.99 2.00 1y51B1 GLU 88 HG2 0.04 0.01 -0.16 -0.04 2.34 2.19 1y51B1 GLU 88 HG3 0.06 0.04 0.09 -0.04 2.34 2.49