============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 -13.807 3.065 18.213 -99.200 -91.000 TYR 8 0.840 -18.128 -7.155 20.337 -99.200 -91.000 TYR 28 0.840 -18.385 -12.024 15.551 -99.200 -91.000 TRP 48 1.040 -9.287 14.209 16.120 -99.200 -91.000 TRP6 48 1.020 -9.014 11.897 15.762 -99.200 -91.000 PHE 53 1.000 -0.130 8.764 17.885 -99.200 -91.000 PHE 79 1.000 8.519 11.886 26.632 -99.200 -91.000 HIS 89 0.900 -12.499 13.927 13.075 -99.200 -91.000 TYR 99 0.840 -9.656 11.014 9.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pysA1 GLY 2 HA2 -0.05 -0.13 -0.54 -0.51 4.01 2.78 2pysA1 GLY 2 HA3 -0.09 0.06 -0.17 -0.51 4.01 3.30 2pysA1 ASN 3 H 0.03 0.40 0.22 -0.55 8.53 8.63 2pysA1 ASN 3 HA -0.04 -0.14 0.39 -0.75 4.76 4.21 2pysA1 ASN 3 HB2 -0.02 0.26 -0.28 -0.04 2.88 2.79 2pysA1 ASN 3 HB3 -0.04 -0.12 0.21 -0.04 2.79 2.80 2pysA1 ASN 3 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.88 2pysA1 ASN 3 HD22 -0.04 0.05 -0.10 -0.04 7.74 7.62 2pysA1 PHE 4 H 0.29 0.59 -0.04 -0.55 8.34 8.63 2pysA1 PHE 4 HA 0.01 -0.01 0.24 -0.75 4.62 4.11 2pysA1 PHE 4 HB2 0.02 -0.02 -0.34 -0.04 3.15 2.77 2pysA1 PHE 4 HB3 0.03 0.14 -0.52 -0.04 3.06 2.66 2pysA1 PHE 4 HD2 0.04 0.08 -0.25 -0.04 7.28 7.11 2pysA1 PHE 4 HE2 0.06 -0.06 -0.15 -0.04 7.38 7.18 2pysA1 PHE 4 HZ 0.05 0.09 -0.01 -0.04 7.32 7.41 2pysA1 SER 5 H -0.84 0.02 -0.37 -0.55 8.46 6.72 2pysA1 SER 5 HA -0.70 0.11 0.25 -0.75 4.49 3.41 2pysA1 SER 5 HB2 -0.33 0.03 -0.01 -0.04 3.95 3.60 2pysA1 SER 5 HB3 -0.84 -0.02 -0.07 -0.04 3.93 2.96 2pysA1 GLN 6 H -0.15 0.35 -0.28 -0.55 8.47 7.85 2pysA1 GLN 6 HA -0.05 0.13 0.84 -0.75 4.36 4.52 2pysA1 GLN 6 HB2 -0.04 0.11 0.05 -0.04 2.15 2.24 2pysA1 GLN 6 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 2pysA1 GLN 6 HG2 -0.06 -0.03 -0.02 -0.04 2.40 2.25 2pysA1 GLN 6 HG3 -0.07 -0.04 0.04 -0.04 2.39 2.27 2pysA1 GLN 6 HE21 -0.03 0.00 0.00 -0.04 6.97 6.91 2pysA1 GLN 6 HE22 -0.04 -0.03 -0.00 -0.04 7.69 7.58 2pysA1 ALA 7 H -0.02 0.23 -0.10 -0.55 8.40 7.96 2pysA1 ALA 7 HA 0.05 0.12 0.78 -0.75 4.34 4.52 2pysA1 ALA 7 HB3 0.06 -0.02 0.10 -0.04 1.41 1.52 2pysA1 CYS 8 H 0.03 0.27 -0.25 -0.55 8.50 8.01 2pysA1 CYS 8 HA 0.06 0.26 1.04 -0.75 4.58 5.19 2pysA1 CYS 8 HB2 0.18 -0.03 -0.20 -0.04 2.97 2.87 2pysA1 CYS 8 HB3 0.09 -0.05 -0.16 -0.04 2.97 2.82 2pysA1 TYR 9 H -0.29 0.63 0.39 -0.55 8.29 8.47 2pysA1 TYR 9 HA 0.01 0.08 0.63 -0.75 4.56 4.53 2pysA1 TYR 9 HB2 -0.02 -0.11 0.16 -0.04 3.06 3.05 2pysA1 TYR 9 HB3 -0.02 0.16 -0.11 -0.04 2.98 2.98 2pysA1 TYR 9 HD2 -0.03 -0.01 -0.22 -0.04 7.15 6.85 2pysA1 TYR 9 HE2 -0.11 -0.00 -0.13 -0.04 6.85 6.57 2pysA1 ASN 10 H 0.17 0.16 0.18 -0.55 8.53 8.50 2pysA1 ASN 10 HA 0.07 0.06 0.34 -0.75 4.76 4.48 2pysA1 ASN 10 HB2 -0.11 0.11 0.00 -0.04 2.88 2.84 2pysA1 ASN 10 HB3 0.01 0.02 0.20 -0.04 2.79 2.98 2pysA1 ASN 10 HD21 0.20 0.01 -0.04 -0.04 7.03 7.16 2pysA1 ASN 10 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 2pysA1 SER 11 H 0.07 -0.03 -0.20 -0.55 8.46 7.77 2pysA1 SER 11 HA 0.06 0.28 0.50 -0.75 4.49 4.57 2pysA1 SER 11 HB2 0.14 -0.01 0.02 -0.04 3.95 4.06 2pysA1 SER 11 HB3 0.20 0.02 0.01 -0.04 3.93 4.12 2pysA1 ALA 12 H 0.04 0.62 0.39 -0.55 8.40 8.91 2pysA1 ALA 12 HA 0.04 0.09 0.65 -0.75 4.34 4.37 2pysA1 ALA 12 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 2pysA1 ILE 13 H 0.04 0.17 0.15 -0.55 8.25 8.06 2pysA1 ILE 13 HA 0.03 0.32 0.97 -0.75 4.18 4.75 2pysA1 ILE 13 HB 0.04 -0.16 -0.05 -0.04 1.89 1.68 2pysA1 ILE 13 HG12 0.05 -0.03 -0.34 -0.04 1.49 1.13 2pysA1 ILE 13 HG13 0.05 0.04 -0.30 -0.04 1.21 0.95 2pysA1 ILE 13 HG23 0.05 0.01 -0.54 -0.04 0.93 0.41 2pysA1 ILE 13 HD13 0.04 0.02 -0.24 -0.04 0.88 0.66 2pysA1 GLN 14 H 0.02 0.68 0.07 -0.55 8.47 8.70 2pysA1 GLN 14 HA 0.02 0.15 0.77 -0.75 4.36 4.55 2pysA1 GLN 14 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 2pysA1 GLN 14 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 2pysA1 GLN 14 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 2pysA1 GLN 14 HG3 0.02 0.12 -0.71 -0.04 2.39 1.78 2pysA1 GLN 14 HE21 0.01 0.01 -0.10 -0.04 6.97 6.85 2pysA1 GLN 14 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 2pysA1 GLY 15 H 0.01 0.19 0.07 -0.55 8.43 8.17 2pysA1 GLY 15 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 2pysA1 GLY 15 HA3 -0.01 0.03 0.62 -0.51 4.01 4.14 2pysA1 SER 16 H -0.03 0.13 0.20 -0.55 8.46 8.22 2pysA1 SER 16 HA 0.17 0.26 0.79 -0.75 4.49 4.96 2pysA1 SER 16 HB2 0.08 -0.14 0.12 -0.04 3.95 3.97 2pysA1 SER 16 HB3 -0.28 0.05 -0.01 -0.04 3.93 3.65 2pysA1 VAL 17 H 0.02 0.55 -0.00 -0.55 8.24 8.26 2pysA1 VAL 17 HA 0.02 0.21 0.94 -0.75 4.13 4.55 2pysA1 VAL 17 HB 0.01 0.11 0.17 -0.04 2.12 2.36 2pysA1 VAL 17 HG13 0.00 0.00 -0.25 -0.04 0.97 0.68 2pysA1 VAL 17 HG23 -0.00 -0.04 -0.07 -0.04 0.95 0.80 2pysA1 LEU 18 H 0.01 0.39 0.36 -0.55 8.37 8.58 2pysA1 LEU 18 HA -0.00 0.32 0.96 -0.75 4.35 4.88 2pysA1 LEU 18 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 2pysA1 LEU 18 HB3 -0.08 -0.07 0.16 -0.04 1.64 1.62 2pysA1 LEU 18 HG -0.14 0.01 -0.44 -0.04 1.64 1.02 2pysA1 LEU 18 HD13 0.01 0.07 -0.08 -0.04 0.93 0.89 2pysA1 LEU 18 HD23 -0.62 -0.03 -0.15 -0.04 0.89 0.05 2pysA1 THR 19 H 0.00 0.60 0.30 -0.55 8.28 8.63 2pysA1 THR 19 HA -0.02 0.30 1.10 -0.75 4.39 5.02 2pysA1 THR 19 HB -0.00 0.06 0.05 -0.04 4.32 4.39 2pysA1 THR 19 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 2pysA1 SER 20 H -0.01 0.65 0.29 -0.55 8.46 8.83 2pysA1 SER 20 HA -0.01 0.15 0.40 -0.75 4.49 4.27 2pysA1 SER 20 HB2 0.08 0.01 -0.39 -0.04 3.95 3.61 2pysA1 SER 20 HB3 0.07 -0.05 -0.23 -0.04 3.93 3.68 2pysA1 THR 21 H -0.20 0.59 0.23 -0.55 8.28 8.35 2pysA1 THR 21 HA -0.10 0.28 1.00 -0.75 4.39 4.81 2pysA1 THR 21 HB -0.86 0.04 0.12 -0.04 4.32 3.58 2pysA1 THR 21 HG23 -0.30 -0.01 -0.18 -0.04 1.22 0.68 2pysA1 CYS 22 H -0.00 0.65 0.37 -0.55 8.50 8.97 2pysA1 CYS 22 HA 0.02 0.30 1.16 -0.75 4.58 5.30 2pysA1 CYS 22 HB2 0.05 0.06 -0.06 -0.04 2.97 2.98 2pysA1 CYS 22 HB3 0.07 -0.00 -0.13 -0.04 2.97 2.87 2pysA1 ILE 23 H 0.10 0.68 0.32 -0.55 8.25 8.80 2pysA1 ILE 23 HA 0.18 0.13 0.39 -0.75 4.18 4.12 2pysA1 ILE 23 HB 0.13 0.08 0.14 -0.04 1.89 2.20 2pysA1 ILE 23 HG12 0.08 0.00 -0.10 -0.04 1.49 1.43 2pysA1 ILE 23 HG13 0.13 0.10 0.06 -0.04 1.21 1.45 2pysA1 ILE 23 HG23 0.07 -0.01 0.02 -0.04 0.93 0.96 2pysA1 ILE 23 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.87 2pysA1 ARG 24 H 0.10 0.69 0.16 -0.55 8.46 8.85 2pysA1 ARG 24 HA 0.04 0.11 0.75 -0.75 4.34 4.49 2pysA1 ARG 24 HB2 0.03 -0.01 -0.40 -0.04 1.90 1.48 2pysA1 ARG 24 HB3 0.02 -0.17 -0.13 -0.04 1.80 1.48 2pysA1 ARG 24 HG2 0.03 0.16 -0.28 -0.04 1.67 1.54 2pysA1 ARG 24 HG3 0.05 0.05 -0.41 -0.04 1.67 1.31 2pysA1 ARG 24 HD2 0.00 0.06 -0.18 -0.04 3.22 3.06 2pysA1 ARG 24 HD3 -0.02 -0.05 -0.23 -0.04 3.22 2.87 2pysA1 THR 25 H 0.02 0.17 0.10 -0.55 8.28 8.02 2pysA1 THR 25 HA 0.02 0.12 0.27 -0.75 4.39 4.05 2pysA1 THR 25 HB 0.01 0.05 0.10 -0.04 4.32 4.44 2pysA1 THR 25 HG23 0.02 0.00 0.07 -0.04 1.22 1.27 2pysA1 ASN 26 H 0.01 0.01 -0.44 -0.55 8.53 7.57 2pysA1 ASN 26 HA 0.01 0.18 0.56 -0.75 4.76 4.75 2pysA1 ASN 26 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 2pysA1 ASN 26 HB3 0.00 0.01 0.05 -0.04 2.79 2.80 2pysA1 ASN 26 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 2pysA1 ASN 26 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2pysA1 GLY 27 H 0.03 0.53 -0.42 -0.55 8.43 8.03 2pysA1 GLY 27 HA2 0.04 0.02 0.35 -0.51 4.01 3.91 2pysA1 GLY 27 HA3 0.03 0.11 0.68 -0.51 4.01 4.32 2pysA1 GLY 28 H 0.01 -0.06 -0.48 -0.55 8.43 7.35 2pysA1 GLY 28 HA2 -0.04 0.16 0.58 -0.51 4.01 4.20 2pysA1 GLY 28 HA3 -0.10 -0.00 0.31 -0.51 4.01 3.70 2pysA1 TYR 29 H -0.46 0.26 0.19 -0.55 8.29 7.72 2pysA1 TYR 29 HA 0.04 0.19 0.54 -0.75 4.56 4.57 2pysA1 TYR 29 HB2 0.02 -0.01 -0.10 -0.04 3.06 2.93 2pysA1 TYR 29 HB3 0.10 0.07 -0.16 -0.04 2.98 2.95 2pysA1 TYR 29 HD2 0.05 0.05 -0.32 -0.04 7.15 6.88 2pysA1 TYR 29 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 2pysA1 ASN 30 H 0.14 0.56 0.31 -0.55 8.53 9.00 2pysA1 ASN 30 HA 0.04 0.09 0.90 -0.75 4.76 5.05 2pysA1 ASN 30 HB2 0.02 -0.04 -0.13 -0.04 2.88 2.69 2pysA1 ASN 30 HB3 0.04 0.13 0.13 -0.04 2.79 3.05 2pysA1 ASN 30 HD21 0.01 -0.08 -0.14 -0.04 7.03 6.78 2pysA1 ASN 30 HD22 0.02 0.56 -0.12 -0.04 7.74 8.16 2pysA1 THR 31 H 0.05 0.16 0.19 -0.55 8.28 8.13 2pysA1 THR 31 HA 0.00 0.18 0.99 -0.75 4.39 4.81 2pysA1 THR 31 HB 0.01 0.03 0.02 -0.04 4.32 4.34 2pysA1 THR 31 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.19 2pysA1 SER 32 H -0.00 0.83 0.45 -0.55 8.46 9.20 2pysA1 SER 32 HA 0.01 0.13 0.79 -0.75 4.49 4.66 2pysA1 SER 32 HB2 0.01 0.29 0.05 -0.04 3.95 4.27 2pysA1 SER 32 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2pysA1 SER 33 H -0.00 0.28 0.28 -0.55 8.46 8.47 2pysA1 SER 33 HA -0.02 0.36 0.84 -0.75 4.49 4.92 2pysA1 SER 33 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2pysA1 SER 33 HB3 -0.00 0.04 -0.13 -0.04 3.93 3.80 2pysA1 ILE 34 H -0.02 0.70 0.34 -0.55 8.25 8.72 2pysA1 ILE 34 HA 0.00 0.15 0.72 -0.75 4.18 4.30 2pysA1 ILE 34 HB -0.01 0.13 -0.16 -0.04 1.89 1.82 2pysA1 ILE 34 HG12 0.04 -0.06 -0.34 -0.04 1.49 1.09 2pysA1 ILE 34 HG13 0.02 -0.01 0.04 -0.04 1.21 1.22 2pysA1 ILE 34 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2pysA1 ILE 34 HD13 0.06 0.04 -0.19 -0.04 0.88 0.75 2pysA1 ASP 35 H 0.01 0.23 0.11 -0.55 8.40 8.21 2pysA1 ASP 35 HA 0.02 0.14 0.81 -0.75 4.63 4.85 2pysA1 ASP 35 HB2 0.00 0.08 0.05 -0.04 2.71 2.80 2pysA1 ASP 35 HB3 0.00 0.05 0.19 -0.04 2.70 2.90 2pysA1 LEU 36 H 0.08 0.78 0.30 -0.55 8.37 8.98 2pysA1 LEU 36 HA 0.10 0.09 0.33 -0.75 4.35 4.12 2pysA1 LEU 36 HB2 0.20 0.12 0.12 -0.04 1.64 2.03 2pysA1 LEU 36 HB3 0.09 -0.05 0.04 -0.04 1.64 1.68 2pysA1 LEU 36 HG 0.05 0.04 0.08 -0.04 1.64 1.77 2pysA1 LEU 36 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 2pysA1 LEU 36 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 2pysA1 ASN 37 H 0.09 0.11 -0.27 -0.55 8.53 7.91 2pysA1 ASN 37 HA 0.30 0.07 0.53 -0.75 4.76 4.91 2pysA1 ASN 37 HB2 -0.14 -0.01 0.09 -0.04 2.88 2.79 2pysA1 ASN 37 HB3 -0.04 0.10 -0.04 -0.04 2.79 2.77 2pysA1 ASN 37 HD21 -0.12 0.04 0.02 -0.04 7.03 6.93 2pysA1 ASN 37 HD22 -0.09 0.09 -0.03 -0.04 7.74 7.67 2pysA1 SER 38 H 0.03 0.33 -0.34 -0.55 8.46 7.93 2pysA1 SER 38 HA -0.01 0.07 0.63 -0.75 4.49 4.43 2pysA1 SER 38 HB2 -0.04 0.02 0.10 -0.04 3.95 3.99 2pysA1 SER 38 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.95 2pysA1 VAL 39 H 0.04 0.31 -0.22 -0.55 8.24 7.82 2pysA1 VAL 39 HA -0.11 0.28 0.90 -0.75 4.13 4.46 2pysA1 VAL 39 HB -0.30 -0.06 0.13 -0.04 2.12 1.85 2pysA1 VAL 39 HG13 -0.71 -0.01 -0.18 -0.04 0.97 0.02 2pysA1 VAL 39 HG23 0.15 -0.02 -0.05 -0.04 0.95 0.99 2pysA1 ILE 40 H 0.07 0.09 0.12 -0.55 8.25 7.99 2pysA1 ILE 40 HA -0.17 0.31 0.92 -0.75 4.18 4.48 2pysA1 ILE 40 HB -0.34 -0.08 -0.03 -0.04 1.89 1.40 2pysA1 ILE 40 HG12 -1.00 0.06 -0.17 -0.04 1.49 0.35 2pysA1 ILE 40 HG13 -0.14 -0.07 -0.43 -0.04 1.21 0.53 2pysA1 ILE 40 HG23 -0.67 -0.01 -0.31 -0.04 0.93 -0.10 2pysA1 ILE 40 HD13 -0.48 -0.02 -0.14 -0.04 0.88 0.20 2pysA1 GLU 41 H -0.13 0.81 0.14 -0.55 8.60 8.88 2pysA1 GLU 41 HA 0.06 0.15 0.52 -0.75 4.29 4.27 2pysA1 GLU 41 HB2 0.01 -0.17 -0.30 -0.04 2.09 1.58 2pysA1 GLU 41 HB3 -0.02 0.05 -0.18 -0.04 1.99 1.80 2pysA1 GLU 41 HG2 0.00 0.05 -0.43 -0.04 2.34 1.92 2pysA1 GLU 41 HG3 0.02 0.16 -0.01 -0.04 2.34 2.47 2pysA1 ASN 42 H 0.08 0.17 -0.03 -0.55 8.53 8.20 2pysA1 ASN 42 HA -0.02 0.18 0.51 -0.75 4.76 4.67 2pysA1 ASN 42 HB2 0.09 0.01 -0.08 -0.04 2.88 2.86 2pysA1 ASN 42 HB3 0.04 0.02 0.10 -0.04 2.79 2.91 2pysA1 ASN 42 HD21 -0.07 0.41 0.04 -0.04 7.03 7.37 2pysA1 ASN 42 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 2pysA1 VAL 43 H -0.04 0.79 0.03 -0.55 8.24 8.47 2pysA1 VAL 43 HA -0.02 0.14 0.87 -0.75 4.13 4.37 2pysA1 VAL 43 HB -0.03 0.06 0.11 -0.04 2.12 2.22 2pysA1 VAL 43 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 2pysA1 VAL 43 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 2pysA1 ASP 44 H -0.03 0.27 -0.00 -0.55 8.40 8.09 2pysA1 ASP 44 HA -0.04 -0.06 0.33 -0.75 4.63 4.11 2pysA1 ASP 44 HB2 -0.02 0.01 -0.07 -0.04 2.71 2.59 2pysA1 ASP 44 HB3 -0.02 0.17 0.04 -0.04 2.70 2.85 2pysA1 GLY 45 H -0.04 0.11 -0.54 -0.55 8.43 7.40 2pysA1 GLY 45 HA2 -0.05 0.00 -0.23 -0.51 4.01 3.22 2pysA1 GLY 45 HA3 -0.04 0.15 0.45 -0.51 4.01 4.06 2pysA1 SER 46 H -0.04 0.48 -0.42 -0.55 8.46 7.94 2pysA1 SER 46 HA -0.05 0.12 0.84 -0.75 4.49 4.66 2pysA1 SER 46 HB2 -0.04 0.10 0.04 -0.04 3.95 4.02 2pysA1 SER 46 HB3 -0.05 0.07 -0.07 -0.04 3.93 3.84 2pysA1 LEU 47 H -0.11 0.11 0.02 -0.55 8.37 7.84 2pysA1 LEU 47 HA -0.20 0.20 0.56 -0.75 4.35 4.15 2pysA1 LEU 47 HB2 -0.24 0.02 -0.14 -0.04 1.64 1.24 2pysA1 LEU 47 HB3 -0.44 -0.01 -0.18 -0.04 1.64 0.97 2pysA1 LEU 47 HG -0.15 -0.01 -0.21 -0.04 1.64 1.23 2pysA1 LEU 47 HD13 -0.24 -0.01 -0.35 -0.04 0.93 0.29 2pysA1 LEU 47 HD23 -0.40 0.00 -0.32 -0.04 0.89 0.13 2pysA1 LYS 48 H -0.23 0.54 0.33 -0.55 8.42 8.50 2pysA1 LYS 48 HA -0.21 0.10 0.82 -0.75 4.32 4.28 2pysA1 LYS 48 HB2 -0.06 -0.02 -0.00 -0.04 1.87 1.75 2pysA1 LYS 48 HB3 -0.01 0.07 0.05 -0.04 1.79 1.86 2pysA1 LYS 48 HG2 -0.07 0.03 -0.73 -0.04 1.46 0.64 2pysA1 LYS 48 HG3 -0.03 -0.02 -0.11 -0.04 1.46 1.26 2pysA1 LYS 48 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 2pysA1 LYS 48 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 2pysA1 LYS 48 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2pysA1 LYS 48 HE3 -0.03 0.10 -0.07 -0.04 2.99 2.95 2pysA1 TRP 49 H 0.04 0.09 0.14 -0.55 7.97 7.69 2pysA1 TRP 49 HA -0.05 0.28 0.78 -0.75 4.62 4.86 2pysA1 TRP 49 HB2 -0.04 0.00 0.09 -0.04 3.23 3.25 2pysA1 TRP 49 HB3 -0.15 -0.02 0.20 -0.04 3.23 3.22 2pysA1 TRP 49 HD1 0.10 0.01 0.05 -0.04 7.22 7.35 2pysA1 TRP 49 HE1 0.15 -0.01 0.02 -0.04 10.20 10.33 2pysA1 TRP 49 HE3 0.01 0.25 0.09 -0.04 7.59 7.89 2pysA1 TRP 49 HZ2 0.13 0.14 -0.06 -0.04 7.44 7.61 2pysA1 TRP 49 HZ3 0.11 -0.03 -0.11 -0.04 7.13 7.06 2pysA1 TRP 49 HH2 0.11 -0.04 -0.02 -0.04 7.19 7.20 2pysA1 GLN 50 H 0.24 0.22 0.20 -0.55 8.47 8.59 2pysA1 GLN 50 HA 0.08 0.02 0.33 -0.75 4.36 4.03 2pysA1 GLN 50 HB2 0.07 0.11 0.14 -0.04 2.15 2.43 2pysA1 GLN 50 HB3 0.06 -0.01 0.14 -0.04 2.02 2.17 2pysA1 GLN 50 HG2 0.17 -0.12 -0.53 -0.04 2.40 1.87 2pysA1 GLN 50 HG3 0.09 0.02 -0.10 -0.04 2.39 2.36 2pysA1 GLN 50 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 2pysA1 GLN 50 HE22 0.05 0.01 0.00 -0.04 7.69 7.72 2pysA1 GLY 51 H 0.05 0.27 -0.21 -0.55 8.43 7.99 2pysA1 GLY 51 HA2 0.01 0.08 0.17 -0.51 4.01 3.77 2pysA1 GLY 51 HA3 0.02 0.04 0.27 -0.51 4.01 3.83 2pysA1 SER 52 H 0.02 0.23 0.03 -0.55 8.46 8.19 2pysA1 SER 52 HA 0.05 0.13 0.48 -0.75 4.49 4.40 2pysA1 SER 52 HB2 0.00 -0.06 -0.08 -0.04 3.95 3.78 2pysA1 SER 52 HB3 0.01 0.06 0.15 -0.04 3.93 4.10 2pysA1 ASN 53 H 0.05 0.55 0.34 -0.55 8.53 8.92 2pysA1 ASN 53 HA -0.06 -0.02 0.37 -0.75 4.76 4.29 2pysA1 ASN 53 HB2 -0.00 0.26 -0.17 -0.04 2.88 2.93 2pysA1 ASN 53 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.84 2pysA1 ASN 53 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 2pysA1 ASN 53 HD22 -0.01 0.06 -0.15 -0.04 7.74 7.60 2pysA1 PHE 54 H 0.25 0.45 -0.09 -0.55 8.34 8.39 2pysA1 PHE 54 HA -0.04 0.04 0.40 -0.75 4.62 4.27 2pysA1 PHE 54 HB2 -0.06 0.02 -0.26 -0.04 3.15 2.81 2pysA1 PHE 54 HB3 -0.07 0.13 -0.39 -0.04 3.06 2.69 2pysA1 PHE 54 HD2 -0.05 0.13 -0.21 -0.04 7.28 7.10 2pysA1 PHE 54 HE2 -0.04 -0.01 -0.34 -0.04 7.38 6.95 2pysA1 PHE 54 HZ -0.04 0.03 -0.13 -0.04 7.32 7.15 2pysA1 ILE 55 H -0.77 0.03 -0.33 -0.55 8.25 6.63 2pysA1 ILE 55 HA -0.47 0.10 0.33 -0.75 4.18 3.39 2pysA1 ILE 55 HB -0.83 -0.09 0.03 -0.04 1.89 0.96 2pysA1 ILE 55 HG12 -0.22 -0.09 -0.03 -0.04 1.49 1.10 2pysA1 ILE 55 HG13 -0.18 0.11 0.01 -0.04 1.21 1.11 2pysA1 ILE 55 HG23 -0.21 0.01 -0.12 -0.04 0.93 0.57 2pysA1 ILE 55 HD13 -0.26 0.00 -0.18 -0.04 0.88 0.41 2pysA1 GLU 56 H -0.14 0.32 -0.28 -0.55 8.60 7.94 2pysA1 GLU 56 HA -0.06 0.05 0.44 -0.75 4.29 3.96 2pysA1 GLU 56 HB2 -0.04 0.13 0.07 -0.04 2.09 2.20 2pysA1 GLU 56 HB3 -0.03 0.00 0.06 -0.04 1.99 1.97 2pysA1 GLU 56 HG2 -0.06 -0.02 0.05 -0.04 2.34 2.27 2pysA1 GLU 56 HG3 -0.08 -0.10 0.08 -0.04 2.34 2.20 2pysA1 THR 57 H -0.03 0.31 -0.36 -0.55 8.28 7.65 2pysA1 THR 57 HA 0.00 0.22 0.87 -0.75 4.39 4.74 2pysA1 THR 57 HB -0.07 -0.05 0.19 -0.04 4.32 4.34 2pysA1 THR 57 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.96 2pysA1 CYS 58 H 0.02 0.26 -0.06 -0.55 8.50 8.17 2pysA1 CYS 58 HA 0.21 0.22 1.02 -0.75 4.58 5.27 2pysA1 CYS 58 HB2 0.19 -0.09 -0.09 -0.04 2.97 2.94 2pysA1 CYS 58 HB3 0.19 0.03 -0.03 -0.04 2.97 3.12 2pysA1 ARG 59 H 0.18 0.83 0.39 -0.55 8.46 9.31 2pysA1 ARG 59 HA 0.04 0.10 0.65 -0.75 4.34 4.38 2pysA1 ARG 59 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.90 2pysA1 ARG 59 HB3 0.03 0.08 -0.12 -0.04 1.80 1.74 2pysA1 ARG 59 HG2 0.01 0.09 0.03 -0.04 1.67 1.75 2pysA1 ARG 59 HG3 -0.09 -0.02 -0.21 -0.04 1.67 1.31 2pysA1 ARG 59 HD2 -0.31 -0.01 -0.06 -0.04 3.22 2.80 2pysA1 ARG 59 HD3 -0.76 0.03 -0.12 -0.04 3.22 2.33 2pysA1 ASN 60 H 0.01 0.13 0.15 -0.55 8.53 8.28 2pysA1 ASN 60 HA 0.01 0.06 0.37 -0.75 4.76 4.44 2pysA1 ASN 60 HB2 -0.01 0.04 -0.28 -0.04 2.88 2.59 2pysA1 ASN 60 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 2pysA1 ASN 60 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.91 2pysA1 ASN 60 HD22 -0.06 0.01 -0.07 -0.04 7.74 7.58 2pysA1 THR 61 H 0.04 -0.06 -0.05 -0.55 8.28 7.67 2pysA1 THR 61 HA 0.06 0.36 0.70 -0.75 4.39 4.76 2pysA1 THR 61 HB 0.11 0.01 -0.03 -0.04 4.32 4.38 2pysA1 THR 61 HG23 0.17 -0.04 -0.18 -0.04 1.22 1.13 2pysA1 GLN 62 H 0.04 0.53 0.40 -0.55 8.47 8.89 2pysA1 GLN 62 HA 0.03 0.12 0.78 -0.75 4.36 4.53 2pysA1 GLN 62 HB2 0.02 -0.05 -0.04 -0.04 2.15 2.04 2pysA1 GLN 62 HB3 0.02 0.05 -0.06 -0.04 2.02 1.99 2pysA1 GLN 62 HG2 0.02 0.02 -0.10 -0.04 2.40 2.29 2pysA1 GLN 62 HG3 0.02 0.18 -0.61 -0.04 2.39 1.94 2pysA1 GLN 62 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2pysA1 GLN 62 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 2pysA1 LEU 63 H 0.03 0.15 0.17 -0.55 8.37 8.18 2pysA1 LEU 63 HA 0.05 0.30 0.92 -0.75 4.35 4.86 2pysA1 LEU 63 HB2 0.06 -0.11 -0.03 -0.04 1.64 1.51 2pysA1 LEU 63 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 2pysA1 LEU 63 HG 0.07 0.15 -0.40 -0.04 1.64 1.43 2pysA1 LEU 63 HD13 0.13 0.03 -0.35 -0.04 0.93 0.70 2pysA1 LEU 63 HD23 0.10 0.00 -0.30 -0.04 0.89 0.65 2pysA1 ALA 64 H 0.04 0.71 0.21 -0.55 8.40 8.81 2pysA1 ALA 64 HA 0.03 0.17 0.90 -0.75 4.34 4.69 2pysA1 ALA 64 HB3 0.02 -0.01 0.00 -0.04 1.41 1.39 2pysA1 GLY 65 H 0.02 0.17 0.11 -0.55 8.43 8.18 2pysA1 GLY 65 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 2pysA1 GLY 65 HA3 0.02 -0.02 0.54 -0.51 4.01 4.04 2pysA1 SER 66 H 0.01 0.10 0.18 -0.55 8.46 8.20 2pysA1 SER 66 HA 0.03 0.21 0.55 -0.75 4.49 4.53 2pysA1 SER 66 HB2 -0.04 -0.04 0.11 -0.04 3.95 3.95 2pysA1 SER 66 HB3 -0.09 0.03 0.04 -0.04 3.93 3.87 2pysA1 SER 67 H 0.04 0.07 -0.00 -0.55 8.46 8.03 2pysA1 SER 67 HA 0.26 0.27 0.83 -0.75 4.49 5.10 2pysA1 SER 67 HB2 0.17 -0.22 0.14 -0.04 3.95 4.00 2pysA1 SER 67 HB3 -0.11 0.08 -0.26 -0.04 3.93 3.60 2pysA1 GLU 68 H 0.07 0.46 0.14 -0.55 8.60 8.72 2pysA1 GLU 68 HA 0.07 0.14 0.92 -0.75 4.29 4.67 2pysA1 GLU 68 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 2pysA1 GLU 68 HB3 0.03 -0.00 0.16 -0.04 1.99 2.14 2pysA1 GLU 68 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 2pysA1 GLU 68 HG3 0.01 0.14 -0.17 -0.04 2.34 2.28 2pysA1 LEU 69 H 0.01 0.50 0.40 -0.55 8.37 8.74 2pysA1 LEU 69 HA 0.01 0.25 0.90 -0.75 4.35 4.76 2pysA1 LEU 69 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.59 2pysA1 LEU 69 HB3 -0.14 -0.04 0.17 -0.04 1.64 1.59 2pysA1 LEU 69 HG -0.16 -0.01 -0.35 -0.04 1.64 1.08 2pysA1 LEU 69 HD13 0.03 0.04 -0.04 -0.04 0.93 0.92 2pysA1 LEU 69 HD23 -0.44 -0.03 -0.16 -0.04 0.89 0.22 2pysA1 ALA 70 H 0.01 0.71 0.34 -0.55 8.40 8.91 2pysA1 ALA 70 HA -0.02 0.26 1.00 -0.75 4.34 4.83 2pysA1 ALA 70 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2pysA1 ALA 71 H 0.00 0.62 0.37 -0.55 8.40 8.84 2pysA1 ALA 71 HA 0.05 0.30 0.33 -0.75 4.34 4.27 2pysA1 ALA 71 HB3 0.08 -0.00 -0.14 -0.04 1.41 1.31 2pysA1 GLU 72 H 0.09 0.62 0.27 -0.55 8.60 9.04 2pysA1 GLU 72 HA 0.11 0.34 0.98 -0.75 4.29 4.97 2pysA1 GLU 72 HB2 0.07 -0.06 0.09 -0.04 2.09 2.15 2pysA1 GLU 72 HB3 0.19 -0.00 -0.04 -0.04 1.99 2.10 2pysA1 GLU 72 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.24 2pysA1 GLU 72 HG3 0.04 -0.02 -0.31 -0.04 2.34 2.01 2pysA1 CYS 73 H 0.13 0.66 0.34 -0.55 8.50 9.09 2pysA1 CYS 73 HA 0.10 0.24 1.05 -0.75 4.58 5.22 2pysA1 CYS 73 HB2 0.01 0.22 -0.09 -0.04 2.97 3.06 2pysA1 CYS 73 HB3 -0.00 -0.00 -0.10 -0.04 2.97 2.82 2pysA1 LYS 74 H -0.24 0.62 0.27 -0.55 8.42 8.52 2pysA1 LYS 74 HA -0.59 0.24 0.60 -0.75 4.32 3.81 2pysA1 LYS 74 HB2 -0.28 0.03 0.17 -0.04 1.87 1.75 2pysA1 LYS 74 HB3 -0.29 0.07 -0.07 -0.04 1.79 1.46 2pysA1 LYS 74 HG2 -1.38 -0.04 -0.29 -0.04 1.46 -0.29 2pysA1 LYS 74 HG3 -0.95 0.04 -0.09 -0.04 1.46 0.41 2pysA1 LYS 74 HD2 -0.20 -0.01 -0.06 -0.04 1.69 1.38 2pysA1 LYS 74 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 2pysA1 LYS 74 HE2 -0.09 0.01 0.04 -0.04 2.99 2.91 2pysA1 LYS 74 HE3 -0.12 -0.01 -0.00 -0.04 2.99 2.82 2pysA1 THR 75 H -0.18 0.64 0.24 -0.55 8.28 8.43 2pysA1 THR 75 HA -0.07 -0.01 0.08 -0.75 4.39 3.64 2pysA1 THR 75 HB -0.04 -0.06 0.10 -0.04 4.32 4.27 2pysA1 THR 75 HG23 -0.05 0.14 -0.03 -0.04 1.22 1.24 2pysA1 ARG 76 H -0.04 0.16 0.14 -0.55 8.46 8.17 2pysA1 ARG 76 HA -0.05 0.15 0.45 -0.75 4.34 4.15 2pysA1 ARG 76 HB2 -0.03 -0.02 0.16 -0.04 1.90 1.97 2pysA1 ARG 76 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 2pysA1 ARG 76 HG2 -0.03 0.06 0.08 -0.04 1.67 1.74 2pysA1 ARG 76 HG3 -0.03 -0.10 0.11 -0.04 1.67 1.61 2pysA1 ARG 76 HD2 -0.02 0.03 0.03 -0.04 3.22 3.23 2pysA1 ARG 76 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 2pysA1 ALA 77 H -0.04 0.03 -0.19 -0.55 8.40 7.66 2pysA1 ALA 77 HA -0.03 0.18 0.57 -0.75 4.34 4.32 2pysA1 ALA 77 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2pysA1 GLN 78 H -0.08 0.44 -0.75 -0.55 8.47 7.54 2pysA1 GLN 78 HA -0.13 0.09 0.21 -0.75 4.36 3.77 2pysA1 GLN 78 HB2 -0.03 0.16 -0.09 -0.04 2.15 2.15 2pysA1 GLN 78 HB3 -0.04 -0.04 0.12 -0.04 2.02 2.02 2pysA1 GLN 78 HG2 -0.04 0.02 -0.33 -0.04 2.40 2.02 2pysA1 GLN 78 HG3 -0.02 -0.04 -0.09 -0.04 2.39 2.20 2pysA1 GLN 78 HE21 -0.06 -0.06 -0.00 -0.04 6.97 6.81 2pysA1 GLN 78 HE22 -0.05 0.31 0.02 -0.04 7.69 7.93 2pysA1 GLN 79 H -0.09 -0.04 -0.21 -0.55 8.47 7.58 2pysA1 GLN 79 HA 0.01 0.25 0.94 -0.75 4.36 4.81 2pysA1 GLN 79 HB2 -0.01 -0.07 -0.05 -0.04 2.15 1.97 2pysA1 GLN 79 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 2pysA1 GLN 79 HG2 0.02 0.07 -0.06 -0.04 2.40 2.39 2pysA1 GLN 79 HG3 -0.01 0.08 -0.26 -0.04 2.39 2.16 2pysA1 GLN 79 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2pysA1 GLN 79 HE22 0.01 0.05 -0.03 -0.04 7.69 7.67 2pysA1 PHE 80 H 0.22 0.15 0.12 -0.55 8.34 8.28 2pysA1 PHE 80 HA 0.00 0.33 0.63 -0.75 4.62 4.83 2pysA1 PHE 80 HB2 0.00 -0.03 0.07 -0.04 3.15 3.14 2pysA1 PHE 80 HB3 0.00 0.01 -0.10 -0.04 3.06 2.93 2pysA1 PHE 80 HD2 0.00 -0.03 -0.28 -0.04 7.28 6.93 2pysA1 PHE 80 HE2 0.00 0.04 -0.19 -0.04 7.38 7.19 2pysA1 PHE 80 HZ -0.00 0.02 -0.18 -0.04 7.32 7.12 2pysA1 VAL 81 H 0.08 0.62 0.40 -0.55 8.24 8.79 2pysA1 VAL 81 HA 0.06 0.09 0.67 -0.75 4.13 4.20 2pysA1 VAL 81 HB 0.02 0.06 0.13 -0.04 2.12 2.29 2pysA1 VAL 81 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2pysA1 VAL 81 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.93 2pysA1 SER 82 H 0.04 0.11 0.20 -0.55 8.46 8.26 2pysA1 SER 82 HA 0.05 0.24 1.06 -0.75 4.49 5.08 2pysA1 SER 82 HB2 0.02 -0.04 0.13 -0.04 3.95 4.01 2pysA1 SER 82 HB3 0.02 0.04 0.09 -0.04 3.93 4.03 2pysA1 THR 83 H 0.01 0.66 0.46 -0.55 8.28 8.86 2pysA1 THR 83 HA -0.02 0.12 0.80 -0.75 4.39 4.54 2pysA1 THR 83 HB -0.02 0.25 -0.14 -0.04 4.32 4.37 2pysA1 THR 83 HG23 -0.02 -0.01 -0.19 -0.04 1.22 0.95 2pysA1 LYS 84 H -0.05 0.30 0.28 -0.55 8.42 8.40 2pysA1 LYS 84 HA -0.07 0.32 0.81 -0.75 4.32 4.63 2pysA1 LYS 84 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 2pysA1 LYS 84 HB3 -0.02 0.04 -0.07 -0.04 1.79 1.70 2pysA1 LYS 84 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.37 2pysA1 LYS 84 HG3 -0.01 -0.02 -0.20 -0.04 1.46 1.19 2pysA1 LYS 84 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 2pysA1 LYS 84 HD3 -0.00 0.02 -0.11 -0.04 1.68 1.55 2pysA1 LYS 84 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 2pysA1 LYS 84 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2pysA1 ILE 85 H -0.08 0.60 0.33 -0.55 8.25 8.55 2pysA1 ILE 85 HA -0.07 0.12 0.67 -0.75 4.18 4.14 2pysA1 ILE 85 HB -0.31 0.12 -0.27 -0.04 1.89 1.39 2pysA1 ILE 85 HG12 -0.35 -0.01 -0.21 -0.04 1.49 0.88 2pysA1 ILE 85 HG13 -0.23 0.04 0.05 -0.04 1.21 1.03 2pysA1 ILE 85 HG23 -0.39 -0.01 -0.12 -0.04 0.93 0.37 2pysA1 ILE 85 HD13 -1.43 0.01 -0.33 -0.04 0.88 -0.91 2pysA1 ASN 86 H 0.11 0.22 0.14 -0.55 8.53 8.45 2pysA1 ASN 86 HA 0.12 0.13 0.82 -0.75 4.76 5.08 2pysA1 ASN 86 HB2 0.10 0.07 0.09 -0.04 2.88 3.09 2pysA1 ASN 86 HB3 0.18 0.02 0.18 -0.04 2.79 3.13 2pysA1 ASN 86 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 2pysA1 ASN 86 HD22 0.06 0.07 -0.02 -0.04 7.74 7.81 2pysA1 LEU 87 H 0.22 0.78 0.43 -0.55 8.37 9.25 2pysA1 LEU 87 HA 0.66 0.07 0.35 -0.75 4.35 4.68 2pysA1 LEU 87 HB2 0.41 0.12 0.19 -0.04 1.64 2.32 2pysA1 LEU 87 HB3 0.29 -0.04 0.08 -0.04 1.64 1.92 2pysA1 LEU 87 HG 0.12 0.03 0.09 -0.04 1.64 1.84 2pysA1 LEU 87 HD13 0.08 0.00 -0.13 -0.04 0.93 0.85 2pysA1 LEU 87 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 2pysA1 ASP 88 H 0.25 0.13 -0.18 -0.55 8.40 8.04 2pysA1 ASP 88 HA 0.22 0.06 0.51 -0.75 4.63 4.67 2pysA1 ASP 88 HB2 0.07 0.00 0.02 -0.04 2.71 2.77 2pysA1 ASP 88 HB3 0.02 0.11 0.04 -0.04 2.70 2.82 2pysA1 ASP 89 H 0.24 0.38 -0.44 -0.55 8.40 8.04 2pysA1 ASP 89 HA -0.12 0.06 0.42 -0.75 4.63 4.24 2pysA1 ASP 89 HB2 0.33 0.03 0.13 -0.04 2.71 3.15 2pysA1 ASP 89 HB3 -0.20 0.01 0.02 -0.04 2.70 2.48 2pysA1 HIS 90 H -0.12 0.13 -0.10 -0.55 8.41 7.78 2pysA1 HIS 90 HA -0.43 0.35 0.97 -0.75 4.63 4.77 2pysA1 HIS 90 HB2 -1.77 -0.08 -0.01 -0.04 3.26 1.36 2pysA1 HIS 90 HB3 -0.94 -0.08 0.13 -0.04 3.20 2.27 2pysA1 HIS 90 HD2 -2.22 -0.09 -0.14 -0.04 6.97 4.48 2pysA1 HIS 90 HE1 -0.25 -0.08 0.06 -0.04 7.75 7.44 2pysA1 ILE 91 H 0.08 0.51 0.27 -0.55 8.25 8.56 2pysA1 ILE 91 HA 0.04 0.25 1.02 -0.75 4.18 4.73 2pysA1 ILE 91 HB 0.12 -0.05 0.06 -0.04 1.89 1.97 2pysA1 ILE 91 HG12 0.35 0.01 0.04 -0.04 1.49 1.86 2pysA1 ILE 91 HG13 0.09 -0.05 -0.06 -0.04 1.21 1.15 2pysA1 ILE 91 HG23 -0.21 -0.01 -0.22 -0.04 0.93 0.46 2pysA1 ILE 91 HD13 0.27 0.01 -0.21 -0.04 0.88 0.90 2pysA1 ALA 92 H 0.02 0.69 0.26 -0.55 8.40 8.83 2pysA1 ALA 92 HA 0.13 0.09 0.59 -0.75 4.34 4.40 2pysA1 ALA 92 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 2pysA1 ALA 93 H 0.09 0.29 0.05 -0.55 8.40 8.28 2pysA1 ALA 93 HA 0.06 0.22 0.47 -0.75 4.34 4.34 2pysA1 ALA 93 HB3 0.11 -0.01 -0.09 -0.04 1.41 1.38 2pysA1 ILE 94 H 0.03 0.79 0.07 -0.55 8.25 8.59 2pysA1 ILE 94 HA 0.02 0.19 0.95 -0.75 4.18 4.59 2pysA1 ILE 94 HB 0.02 0.05 0.10 -0.04 1.89 2.02 2pysA1 ILE 94 HG12 0.02 -0.04 -0.36 -0.04 1.49 1.06 2pysA1 ILE 94 HG13 0.01 0.02 -0.10 -0.04 1.21 1.09 2pysA1 ILE 94 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 2pysA1 ILE 94 HD13 0.00 0.05 -0.08 -0.04 0.88 0.81 2pysA1 ASP 95 H 0.02 0.21 0.05 -0.55 8.40 8.14 2pysA1 ASP 95 HA 0.03 0.01 0.34 -0.75 4.63 4.26 2pysA1 ASP 95 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 2pysA1 ASP 95 HB3 0.02 0.14 0.09 -0.04 2.70 2.91 2pysA1 GLY 96 H 0.04 0.05 -0.38 -0.55 8.43 7.60 2pysA1 GLY 96 HA2 0.05 0.03 0.00 -0.51 4.01 3.58 2pysA1 GLY 96 HA3 0.04 0.10 0.36 -0.51 4.01 4.00 2pysA1 THR 97 H 0.03 0.33 -0.43 -0.55 8.28 7.66 2pysA1 THR 97 HA 0.02 0.12 0.85 -0.75 4.39 4.63 2pysA1 THR 97 HB 0.02 0.14 0.06 -0.04 4.32 4.50 2pysA1 THR 97 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 2pysA1 LEU 98 H 0.01 0.10 0.05 -0.55 8.37 7.98 2pysA1 LEU 98 HA 0.02 0.29 0.64 -0.75 4.35 4.54 2pysA1 LEU 98 HB2 -0.03 -0.02 -0.09 -0.04 1.64 1.46 2pysA1 LEU 98 HB3 -0.07 -0.01 -0.13 -0.04 1.64 1.38 2pysA1 LEU 98 HG -0.01 -0.02 -0.14 -0.04 1.64 1.43 2pysA1 LEU 98 HD13 -0.09 -0.03 -0.34 -0.04 0.93 0.43 2pysA1 LEU 98 HD23 -0.13 0.01 -0.26 -0.04 0.89 0.47 2pysA1 LYS 99 H 0.02 0.63 0.29 -0.55 8.42 8.81 2pysA1 LYS 99 HA 0.05 0.10 0.85 -0.75 4.32 4.57 2pysA1 LYS 99 HB2 0.02 -0.04 -0.14 -0.04 1.87 1.67 2pysA1 LYS 99 HB3 0.04 0.07 -0.06 -0.04 1.79 1.80 2pysA1 LYS 99 HG2 0.02 0.08 -0.63 -0.04 1.46 0.89 2pysA1 LYS 99 HG3 0.02 -0.03 -0.15 -0.04 1.46 1.26 2pysA1 LYS 99 HD2 0.03 -0.05 0.03 -0.04 1.69 1.67 2pysA1 LYS 99 HD3 0.02 0.14 -0.18 -0.04 1.68 1.62 2pysA1 LYS 99 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2pysA1 LYS 99 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.89 2pysA1 TYR 100 H 0.17 0.10 0.14 -0.55 8.29 8.16 2pysA1 TYR 100 HA -0.02 0.22 0.75 -0.75 4.56 4.76 2pysA1 TYR 100 HB2 0.02 -0.07 0.08 -0.04 3.06 3.06 2pysA1 TYR 100 HB3 0.00 -0.02 0.12 -0.04 2.98 3.04 2pysA1 TYR 100 HD2 -0.02 -0.04 -0.11 -0.04 7.15 6.94 2pysA1 TYR 100 HE2 -0.30 -0.04 -0.06 -0.04 6.85 6.41 2pysA1 GLU 101 H -0.48 0.74 0.41 -0.55 8.60 8.73 2pysA1 GLU 101 HA -0.20 0.10 0.90 -0.75 4.29 4.34 2pysA1 GLU 101 HB2 -0.21 0.07 0.07 -0.04 2.09 1.98 2pysA1 GLU 101 HB3 -0.15 0.06 -0.03 -0.04 1.99 1.84 2pysA1 GLU 101 HG2 -0.07 -0.00 -0.13 -0.04 2.34 2.10 2pysA1 GLU 101 HG3 -0.08 -0.02 -0.30 -0.04 2.34 1.90 2pysA1 LEU 102 H -0.16 0.13 0.04 -0.55 8.37 7.84 2pysA1 LEU 102 HA -0.07 0.25 0.75 -0.75 4.35 4.52 2pysA1 LEU 102 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.52 2pysA1 LEU 102 HB3 -0.03 0.01 0.09 -0.04 1.64 1.67 2pysA1 LEU 102 HG 0.01 0.02 0.06 -0.04 1.64 1.69 2pysA1 LEU 102 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2pysA1 LEU 102 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90