============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 7 1.000 38.584 11.673 8.333 -99.200 -91.000 PHE 13 1.000 27.964 -6.133 5.123 -99.200 -91.000 PHE 29 1.000 40.207 14.626 4.818 -99.200 -91.000 TYR 50 0.840 41.390 6.853 16.421 -99.200 -91.000 PHE 52 1.000 34.212 13.447 10.530 -99.200 -91.000 TRP 57 1.040 20.778 3.115 12.524 -99.200 -91.000 TRP6 57 1.020 20.716 4.737 14.228 -99.200 -91.000 TRP 105 1.040 21.824 10.564 10.300 -99.200 -91.000 TRP6 105 1.020 21.461 8.273 10.673 -99.200 -91.000 PHE 110 1.000 29.504 7.071 1.665 -99.200 -91.000 PHE 123 1.000 36.303 18.435 8.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5chyA1 ALA 2 HA -0.53 -0.03 0.07 -0.75 4.34 3.10 5chyA1 ALA 2 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 5chyA1 ASP 3 H -0.13 0.24 0.07 -0.55 8.40 8.03 5chyA1 ASP 3 HA 0.01 0.00 0.53 -0.75 4.63 4.42 5chyA1 ASP 3 HB2 -0.02 0.08 0.09 -0.04 2.71 2.82 5chyA1 ASP 3 HB3 -0.01 0.06 0.16 -0.04 2.70 2.87 5chyA1 LYS 4 H 0.00 0.16 0.19 -0.55 8.42 8.22 5chyA1 LYS 4 HA -0.11 0.13 0.22 -0.75 4.32 3.81 5chyA1 LYS 4 HB2 -0.05 -0.09 0.14 -0.04 1.87 1.82 5chyA1 LYS 4 HB3 -0.12 0.19 0.16 -0.04 1.79 1.98 5chyA1 LYS 4 HG2 -0.13 -0.06 0.09 -0.04 1.46 1.32 5chyA1 LYS 4 HG3 -0.25 0.08 0.09 -0.04 1.46 1.33 5chyA1 LYS 4 HD2 -0.60 -0.03 -0.19 -0.04 1.69 0.83 5chyA1 LYS 4 HD3 -0.17 0.10 0.02 -0.04 1.68 1.59 5chyA1 LYS 4 HE2 -0.22 -0.07 0.04 -0.04 2.99 2.71 5chyA1 LYS 4 HE3 -0.55 0.05 0.05 -0.04 2.99 2.50 5chyA1 GLU 5 H 0.09 0.01 -0.37 -0.55 8.60 7.77 5chyA1 GLU 5 HA 0.13 0.13 0.64 -0.75 4.29 4.43 5chyA1 GLU 5 HB2 0.04 0.00 -0.00 -0.04 2.09 2.09 5chyA1 GLU 5 HB3 0.05 0.01 0.12 -0.04 1.99 2.13 5chyA1 GLU 5 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.26 5chyA1 GLU 5 HG3 0.02 0.01 -0.00 -0.04 2.34 2.32 5chyA1 LEU 6 H 0.27 0.45 -0.45 -0.55 8.37 8.09 5chyA1 LEU 6 HA 0.05 -0.01 0.38 -0.75 4.35 4.02 5chyA1 LEU 6 HB2 0.13 0.10 0.11 -0.04 1.64 1.95 5chyA1 LEU 6 HB3 0.23 -0.02 -0.02 -0.04 1.64 1.79 5chyA1 LEU 6 HG -0.24 -0.04 -0.28 -0.04 1.64 1.04 5chyA1 LEU 6 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 5chyA1 LEU 6 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 5chyA1 LYS 7 H -0.01 0.14 0.23 -0.55 8.42 8.23 5chyA1 LYS 7 HA 0.17 0.31 0.72 -0.75 4.32 4.77 5chyA1 LYS 7 HB2 -0.08 0.07 0.11 -0.04 1.87 1.93 5chyA1 LYS 7 HB3 -0.15 -0.08 0.13 -0.04 1.79 1.64 5chyA1 LYS 7 HG2 -0.08 0.02 -0.30 -0.04 1.46 1.06 5chyA1 LYS 7 HG3 -0.01 -0.01 -0.14 -0.04 1.46 1.26 5chyA1 LYS 7 HD2 -0.32 0.08 -0.13 -0.04 1.69 1.28 5chyA1 LYS 7 HD3 -1.05 -0.04 -0.24 -0.04 1.68 0.31 5chyA1 LYS 7 HE2 -0.10 -0.04 -0.14 -0.04 2.99 2.66 5chyA1 LYS 7 HE3 -0.10 -0.01 -0.07 -0.04 2.99 2.77 5chyA1 PHE 8 H 0.44 0.66 0.38 -0.55 8.34 9.27 5chyA1 PHE 8 HA 0.20 0.24 0.73 -0.75 4.62 5.03 5chyA1 PHE 8 HB2 0.06 0.05 0.09 -0.04 3.15 3.31 5chyA1 PHE 8 HB3 0.06 -0.08 -0.10 -0.04 3.06 2.90 5chyA1 PHE 8 HD2 -0.04 0.11 -0.10 -0.04 7.28 7.20 5chyA1 PHE 8 HE2 -0.84 0.02 -0.13 -0.04 7.38 6.39 5chyA1 PHE 8 HZ -1.13 0.00 -0.13 -0.04 7.32 6.02 5chyA1 LEU 9 H 0.24 0.49 0.33 -0.55 8.37 8.88 5chyA1 LEU 9 HA 0.17 0.19 0.75 -0.75 4.35 4.70 5chyA1 LEU 9 HB2 -0.32 0.07 -0.07 -0.04 1.64 1.28 5chyA1 LEU 9 HB3 -0.10 -0.03 0.10 -0.04 1.64 1.56 5chyA1 LEU 9 HG -0.05 -0.06 -0.31 -0.04 1.64 1.18 5chyA1 LEU 9 HD13 -0.08 0.02 -0.33 -0.04 0.93 0.50 5chyA1 LEU 9 HD23 -0.26 -0.03 -0.10 -0.04 0.89 0.46 5chyA1 VAL 10 H 0.10 0.70 0.31 -0.55 8.24 8.81 5chyA1 VAL 10 HA 0.10 0.26 0.95 -0.75 4.13 4.69 5chyA1 VAL 10 HB 0.08 -0.01 0.14 -0.04 2.12 2.30 5chyA1 VAL 10 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.84 5chyA1 VAL 10 HG23 0.11 0.02 -0.18 -0.04 0.95 0.86 5chyA1 VAL 11 H 0.05 0.85 0.28 -0.55 8.24 8.87 5chyA1 VAL 11 HA 0.02 0.24 0.82 -0.75 4.13 4.46 5chyA1 VAL 11 HB 0.00 -0.08 0.08 -0.04 2.12 2.08 5chyA1 VAL 11 HG13 -0.01 -0.04 -0.35 -0.04 0.97 0.52 5chyA1 VAL 11 HG23 -0.02 0.06 -0.22 -0.04 0.95 0.72 5chyA1 ASP 12 H 0.04 0.77 0.26 -0.55 8.40 8.92 5chyA1 ASP 12 HA 0.08 -0.01 0.47 -0.75 4.63 4.42 5chyA1 ASP 12 HB2 0.09 0.19 -0.25 -0.04 2.71 2.69 5chyA1 ASP 12 HB3 0.09 0.01 -0.13 -0.04 2.70 2.63 5chyA1 ASP 13 H 0.12 0.14 0.18 -0.55 8.40 8.30 5chyA1 ASP 13 HA 0.01 0.18 0.80 -0.75 4.63 4.86 5chyA1 ASP 13 HB2 -0.07 -0.02 0.25 -0.04 2.71 2.83 5chyA1 ASP 13 HB3 -0.00 0.20 0.28 -0.04 2.70 3.14 5chyA1 PHE 14 H 0.29 0.07 -0.16 -0.55 8.34 7.99 5chyA1 PHE 14 HA 0.01 0.27 0.89 -0.75 4.62 5.03 5chyA1 PHE 14 HB2 0.01 -0.04 0.17 -0.04 3.15 3.25 5chyA1 PHE 14 HB3 0.01 -0.10 0.02 -0.04 3.06 2.95 5chyA1 PHE 14 HD2 0.01 -0.06 0.03 -0.04 7.28 7.22 5chyA1 PHE 14 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 5chyA1 PHE 14 HZ 0.02 0.04 0.01 -0.04 7.32 7.35 5chyA1 SER 15 H 0.05 0.31 0.12 -0.55 8.46 8.39 5chyA1 SER 15 HA 0.06 0.14 0.24 -0.75 4.49 4.16 5chyA1 SER 15 HB2 0.03 0.06 0.00 -0.04 3.95 4.00 5chyA1 SER 15 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 5chyA1 THR 16 H 0.13 0.08 -0.25 -0.55 8.28 7.69 5chyA1 THR 16 HA 0.04 0.13 0.44 -0.75 4.39 4.25 5chyA1 THR 16 HB 0.10 -0.02 0.01 -0.04 4.32 4.37 5chyA1 THR 16 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 5chyA1 MET 17 H 0.12 0.17 -0.26 -0.55 8.47 7.96 5chyA1 MET 17 HA -0.04 0.07 0.47 -0.75 4.52 4.26 5chyA1 MET 17 HB2 -0.07 -0.02 0.08 -0.04 2.15 2.10 5chyA1 MET 17 HB3 0.08 0.06 0.11 -0.04 2.03 2.25 5chyA1 MET 17 HG2 0.02 -0.02 -0.05 -0.04 2.63 2.54 5chyA1 MET 17 HG3 0.01 0.02 -0.18 -0.04 2.56 2.37 5chyA1 MET 17 HE3 -0.15 -0.00 -0.05 -0.04 2.10 1.86 5chyA1 ARG 18 H 0.07 0.40 -0.25 -0.55 8.46 8.13 5chyA1 ARG 18 HA 0.05 0.02 0.25 -0.75 4.34 3.91 5chyA1 ARG 18 HB2 0.05 0.11 0.07 -0.04 1.90 2.09 5chyA1 ARG 18 HB3 0.05 0.02 -0.05 -0.04 1.80 1.78 5chyA1 ARG 18 HG2 0.06 -0.07 -0.18 -0.04 1.67 1.44 5chyA1 ARG 18 HG3 0.07 -0.01 -0.17 -0.04 1.67 1.51 5chyA1 ARG 18 HD2 0.05 0.04 0.06 -0.04 3.22 3.33 5chyA1 ARG 18 HD3 0.04 0.28 0.11 -0.04 3.22 3.61 5chyA1 ARG 19 H 0.03 0.42 -0.22 -0.55 8.46 8.13 5chyA1 ARG 19 HA 0.02 0.08 0.41 -0.75 4.34 4.09 5chyA1 ARG 19 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 5chyA1 ARG 19 HB3 0.01 0.06 0.12 -0.04 1.80 1.95 5chyA1 ARG 19 HG2 0.00 -0.00 -0.09 -0.04 1.67 1.53 5chyA1 ARG 19 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 5chyA1 ARG 19 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 5chyA1 ARG 19 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 5chyA1 ILE 20 H -0.01 0.40 -0.25 -0.55 8.25 7.84 5chyA1 ILE 20 HA -0.04 0.04 0.43 -0.75 4.18 3.85 5chyA1 ILE 20 HB -0.08 0.17 0.25 -0.04 1.89 2.19 5chyA1 ILE 20 HG12 -0.06 -0.02 0.04 -0.04 1.49 1.40 5chyA1 ILE 20 HG13 -0.04 0.22 0.09 -0.04 1.21 1.44 5chyA1 ILE 20 HG23 -0.20 -0.02 -0.09 -0.04 0.93 0.58 5chyA1 ILE 20 HD13 -0.11 -0.04 -0.02 -0.04 0.88 0.68 5chyA1 VAL 21 H -0.02 0.58 -0.08 -0.55 8.24 8.17 5chyA1 VAL 21 HA 0.05 -0.01 0.30 -0.75 4.13 3.71 5chyA1 VAL 21 HB 0.06 0.09 0.05 -0.04 2.12 2.28 5chyA1 VAL 21 HG13 0.10 0.00 -0.16 -0.04 0.97 0.87 5chyA1 VAL 21 HG23 0.11 0.04 -0.04 -0.04 0.95 1.02 5chyA1 ARG 22 H 0.02 0.58 -0.22 -0.55 8.46 8.29 5chyA1 ARG 22 HA -0.00 0.05 0.40 -0.75 4.34 4.04 5chyA1 ARG 22 HB2 0.03 0.01 0.03 -0.04 1.90 1.93 5chyA1 ARG 22 HB3 0.02 0.02 0.11 -0.04 1.80 1.90 5chyA1 ARG 22 HG2 0.02 -0.02 -0.18 -0.04 1.67 1.45 5chyA1 ARG 22 HG3 0.03 0.02 -0.01 -0.04 1.67 1.67 5chyA1 ARG 22 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 5chyA1 ARG 22 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 5chyA1 ASN 23 H -0.00 0.54 -0.29 -0.55 8.53 8.24 5chyA1 ASN 23 HA 0.00 0.06 0.58 -0.75 4.76 4.65 5chyA1 ASN 23 HB2 -0.01 0.12 0.20 -0.04 2.88 3.15 5chyA1 ASN 23 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.68 5chyA1 ASN 23 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.91 5chyA1 ASN 23 HD22 0.00 0.11 -0.02 -0.04 7.74 7.79 5chyA1 LEU 24 H -0.00 0.58 -0.10 -0.55 8.37 8.30 5chyA1 LEU 24 HA 0.01 -0.02 0.47 -0.75 4.35 4.06 5chyA1 LEU 24 HB2 0.06 0.14 0.11 -0.04 1.64 1.90 5chyA1 LEU 24 HB3 0.09 -0.07 -0.07 -0.04 1.64 1.54 5chyA1 LEU 24 HG -0.03 0.18 -0.03 -0.04 1.64 1.71 5chyA1 LEU 24 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 5chyA1 LEU 24 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.78 5chyA1 LEU 25 H -0.02 0.52 -0.22 -0.55 8.37 8.10 5chyA1 LEU 25 HA -0.02 -0.00 0.43 -0.75 4.35 4.01 5chyA1 LEU 25 HB2 -0.09 0.10 0.15 -0.04 1.64 1.76 5chyA1 LEU 25 HB3 -0.19 0.19 -0.04 -0.04 1.64 1.56 5chyA1 LEU 25 HG -0.17 0.06 -0.02 -0.04 1.64 1.47 5chyA1 LEU 25 HD13 -0.35 -0.02 -0.14 -0.04 0.93 0.38 5chyA1 LEU 25 HD23 -0.77 -0.02 -0.07 -0.04 0.89 -0.01 5chyA1 LYS 26 H -0.00 0.42 -0.14 -0.55 8.42 8.14 5chyA1 LYS 26 HA 0.01 0.04 0.16 -0.75 4.32 3.77 5chyA1 LYS 26 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 5chyA1 LYS 26 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 5chyA1 LYS 26 HG2 -0.00 -0.03 -0.10 -0.04 1.46 1.28 5chyA1 LYS 26 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 5chyA1 LYS 26 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 5chyA1 LYS 26 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 5chyA1 LYS 26 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 5chyA1 LYS 26 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 5chyA1 GLU 27 H 0.00 0.38 -0.43 -0.55 8.60 8.00 5chyA1 GLU 27 HA -0.01 0.01 0.30 -0.75 4.29 3.84 5chyA1 GLU 27 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 5chyA1 GLU 27 HB3 0.01 0.20 0.14 -0.04 1.99 2.29 5chyA1 GLU 27 HG2 0.00 0.01 -0.29 -0.04 2.34 2.03 5chyA1 GLU 27 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 5chyA1 LEU 28 H 0.01 0.29 -0.43 -0.55 8.37 7.70 5chyA1 LEU 28 HA -0.02 0.02 0.54 -0.75 4.35 4.14 5chyA1 LEU 28 HB2 0.18 0.14 0.12 -0.04 1.64 2.04 5chyA1 LEU 28 HB3 0.12 -0.03 0.07 -0.04 1.64 1.76 5chyA1 LEU 28 HG 0.05 0.28 0.06 -0.04 1.64 2.00 5chyA1 LEU 28 HD13 0.08 -0.03 -0.10 -0.04 0.93 0.83 5chyA1 LEU 28 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 5chyA1 GLY 29 H -0.08 0.31 -0.52 -0.55 8.43 7.60 5chyA1 GLY 29 HA2 -0.13 0.03 0.26 -0.51 4.01 3.66 5chyA1 GLY 29 HA3 -0.28 0.10 0.73 -0.51 4.01 4.06 5chyA1 PHE 30 H -0.07 0.50 0.01 -0.55 8.34 8.22 5chyA1 PHE 30 HA 0.02 0.34 0.88 -0.75 4.62 5.12 5chyA1 PHE 30 HB2 -0.34 -0.11 0.04 -0.04 3.15 2.70 5chyA1 PHE 30 HB3 -0.09 0.07 -0.06 -0.04 3.06 2.95 5chyA1 PHE 30 HD2 0.05 0.08 -0.04 -0.04 7.28 7.33 5chyA1 PHE 30 HE2 0.11 0.02 -0.25 -0.04 7.38 7.22 5chyA1 PHE 30 HZ 0.28 -0.01 -0.17 -0.04 7.32 7.38 5chyA1 ASN 31 H 0.09 0.31 0.11 -0.55 8.53 8.50 5chyA1 ASN 31 HA 0.05 0.09 0.57 -0.75 4.76 4.72 5chyA1 ASN 31 HB2 0.04 0.05 0.03 -0.04 2.88 2.96 5chyA1 ASN 31 HB3 0.03 -0.04 0.07 -0.04 2.79 2.82 5chyA1 ASN 31 HD21 -0.03 0.02 -0.12 -0.04 7.03 6.86 5chyA1 ASN 31 HD22 -0.01 0.09 -0.03 -0.04 7.74 7.75 5chyA1 ASN 32 H 0.19 0.23 -0.15 -0.55 8.53 8.26 5chyA1 ASN 32 HA 0.09 0.10 0.65 -0.75 4.76 4.84 5chyA1 ASN 32 HB2 0.18 0.18 -0.09 -0.04 2.88 3.11 5chyA1 ASN 32 HB3 0.09 -0.02 0.01 -0.04 2.79 2.83 5chyA1 ASN 32 HD21 0.05 -0.07 -0.00 -0.04 7.03 6.97 5chyA1 ASN 32 HD22 0.10 0.18 0.07 -0.04 7.74 8.04 5chyA1 VAL 33 H 0.10 0.34 0.06 -0.55 8.24 8.19 5chyA1 VAL 33 HA 0.21 0.22 0.92 -0.75 4.13 4.74 5chyA1 VAL 33 HB 0.07 -0.02 -0.02 -0.04 2.12 2.12 5chyA1 VAL 33 HG13 0.09 -0.04 -0.20 -0.04 0.97 0.79 5chyA1 VAL 33 HG23 0.05 -0.01 -0.43 -0.04 0.95 0.51 5chyA1 GLU 34 H 0.22 0.61 0.28 -0.55 8.60 9.16 5chyA1 GLU 34 HA 0.11 0.16 0.87 -0.75 4.29 4.68 5chyA1 GLU 34 HB2 0.29 -0.02 -0.02 -0.04 2.09 2.31 5chyA1 GLU 34 HB3 0.16 -0.01 0.06 -0.04 1.99 2.16 5chyA1 GLU 34 HG2 0.18 0.00 -0.20 -0.04 2.34 2.28 5chyA1 GLU 34 HG3 0.35 0.04 -0.08 -0.04 2.34 2.60 5chyA1 GLU 35 H 0.08 0.21 0.20 -0.55 8.60 8.54 5chyA1 GLU 35 HA 0.06 0.30 1.03 -0.75 4.29 4.92 5chyA1 GLU 35 HB2 0.04 -0.03 0.00 -0.04 2.09 2.06 5chyA1 GLU 35 HB3 0.04 0.02 -0.01 -0.04 1.99 2.01 5chyA1 GLU 35 HG2 0.06 0.07 -0.34 -0.04 2.34 2.10 5chyA1 GLU 35 HG3 0.06 0.02 -0.15 -0.04 2.34 2.23 5chyA1 ALA 36 H 0.03 0.74 0.43 -0.55 8.40 9.05 5chyA1 ALA 36 HA 0.00 0.13 0.65 -0.75 4.34 4.37 5chyA1 ALA 36 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 5chyA1 GLU 37 H -0.00 0.09 0.16 -0.55 8.60 8.30 5chyA1 GLU 37 HA 0.01 0.49 1.02 -0.75 4.29 5.06 5chyA1 GLU 37 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.09 5chyA1 GLU 37 HB3 -0.00 0.07 0.13 -0.04 1.99 2.14 5chyA1 GLU 37 HG2 -0.00 0.00 0.05 -0.04 2.34 2.35 5chyA1 GLU 37 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 5chyA1 ASP 38 H -0.02 0.13 0.11 -0.55 8.40 8.07 5chyA1 ASP 38 HA -0.02 0.17 0.40 -0.75 4.63 4.42 5chyA1 ASP 38 HB2 -0.03 0.22 0.27 -0.04 2.71 3.14 5chyA1 ASP 38 HB3 -0.02 0.25 -0.12 -0.04 2.70 2.77 5chyA1 GLY 39 H -0.04 0.57 0.24 -0.55 8.43 8.65 5chyA1 GLY 39 HA2 -0.05 0.09 0.33 -0.51 4.01 3.87 5chyA1 GLY 39 HA3 -0.06 0.11 0.22 -0.51 4.01 3.78 5chyA1 VAL 40 H -0.04 0.10 -0.09 -0.55 8.24 7.66 5chyA1 VAL 40 HA -0.03 0.17 0.38 -0.75 4.13 3.89 5chyA1 VAL 40 HB -0.03 -0.09 0.05 -0.04 2.12 2.01 5chyA1 VAL 40 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.83 5chyA1 VAL 40 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 5chyA1 ASP 41 H -0.03 0.01 -0.25 -0.55 8.40 7.58 5chyA1 ASP 41 HA -0.02 0.12 0.37 -0.75 4.63 4.34 5chyA1 ASP 41 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 5chyA1 ASP 41 HB3 -0.02 -0.17 0.18 -0.04 2.70 2.65 5chyA1 ALA 42 H -0.04 0.41 -0.20 -0.55 8.40 8.02 5chyA1 ALA 42 HA -0.10 0.04 0.31 -0.75 4.34 3.84 5chyA1 ALA 42 HB3 -0.08 0.05 -0.01 -0.04 1.41 1.34 5chyA1 LEU 43 H -0.06 0.41 -0.22 -0.55 8.37 7.96 5chyA1 LEU 43 HA -0.07 0.04 0.38 -0.75 4.35 3.94 5chyA1 LEU 43 HB2 -0.04 0.09 0.17 -0.04 1.64 1.82 5chyA1 LEU 43 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.52 5chyA1 LEU 43 HG -0.05 0.09 0.03 -0.04 1.64 1.66 5chyA1 LEU 43 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 5chyA1 LEU 43 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 5chyA1 ASN 44 H -0.04 0.54 -0.14 -0.55 8.53 8.35 5chyA1 ASN 44 HA -0.01 0.02 0.38 -0.75 4.76 4.40 5chyA1 ASN 44 HB2 -0.02 0.15 0.17 -0.04 2.88 3.14 5chyA1 ASN 44 HB3 -0.00 -0.02 -0.03 -0.04 2.79 2.70 5chyA1 ASN 44 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 5chyA1 ASN 44 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.58 5chyA1 LYS 45 H -0.05 0.32 -0.24 -0.55 8.42 7.89 5chyA1 LYS 45 HA 0.04 0.07 0.53 -0.75 4.32 4.20 5chyA1 LYS 45 HB2 -0.17 0.03 0.04 -0.04 1.87 1.73 5chyA1 LYS 45 HB3 0.04 -0.00 -0.00 -0.04 1.79 1.78 5chyA1 LYS 45 HG2 0.01 -0.06 -0.05 -0.04 1.46 1.32 5chyA1 LYS 45 HG3 -0.03 0.28 0.05 -0.04 1.46 1.71 5chyA1 LYS 45 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 5chyA1 LYS 45 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 5chyA1 LYS 45 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 5chyA1 LYS 45 HE3 0.01 -0.11 0.01 -0.04 2.99 2.86 5chyA1 LEU 46 H -0.15 0.83 0.08 -0.55 8.37 8.59 5chyA1 LEU 46 HA -0.19 -0.01 0.36 -0.75 4.35 3.76 5chyA1 LEU 46 HB2 -0.10 0.03 0.10 -0.04 1.64 1.63 5chyA1 LEU 46 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.49 5chyA1 LEU 46 HG -0.25 0.17 -0.08 -0.04 1.64 1.45 5chyA1 LEU 46 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.59 5chyA1 LEU 46 HD23 -0.52 -0.01 -0.10 -0.04 0.89 0.22 5chyA1 GLN 47 H -0.01 0.38 -0.58 -0.55 8.47 7.71 5chyA1 GLN 47 HA 0.02 -0.02 0.29 -0.75 4.36 3.90 5chyA1 GLN 47 HB2 0.02 0.19 0.08 -0.04 2.15 2.40 5chyA1 GLN 47 HB3 0.01 -0.08 -0.02 -0.04 2.02 1.88 5chyA1 GLN 47 HG2 -0.01 0.59 0.15 -0.04 2.40 3.08 5chyA1 GLN 47 HG3 -0.01 -0.12 0.04 -0.04 2.39 2.25 5chyA1 GLN 47 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 5chyA1 GLN 47 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.55 5chyA1 ALA 48 H 0.07 0.31 -0.21 -0.55 8.40 8.02 5chyA1 ALA 48 HA 0.04 -0.04 0.40 -0.75 4.34 3.99 5chyA1 ALA 48 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 5chyA1 GLY 49 H 0.15 0.28 -0.57 -0.55 8.43 7.74 5chyA1 GLY 49 HA2 0.14 0.07 0.32 -0.51 4.01 4.03 5chyA1 GLY 49 HA3 0.05 0.05 0.38 -0.51 4.01 3.98 5chyA1 GLY 50 H 0.01 0.19 0.14 -0.55 8.43 8.22 5chyA1 GLY 50 HA2 -0.07 0.01 0.33 -0.51 4.01 3.77 5chyA1 GLY 50 HA3 -0.18 0.15 0.67 -0.51 4.01 4.14 5chyA1 TYR 51 H 0.08 0.02 -0.24 -0.55 8.29 7.61 5chyA1 TYR 51 HA -0.01 0.09 0.45 -0.75 4.56 4.34 5chyA1 TYR 51 HB2 -0.02 -0.01 -0.01 -0.04 3.06 2.99 5chyA1 TYR 51 HB3 -0.03 0.01 -0.12 -0.04 2.98 2.81 5chyA1 TYR 51 HD2 0.01 0.04 -0.25 -0.04 7.15 6.91 5chyA1 TYR 51 HE2 0.03 0.13 -0.19 -0.04 6.85 6.78 5chyA1 GLY 52 H 0.05 0.58 0.37 -0.55 8.43 8.88 5chyA1 GLY 52 HA2 -0.01 0.18 0.88 -0.51 4.01 4.56 5chyA1 GLY 52 HA3 -0.04 -0.06 0.31 -0.51 4.01 3.72 5chyA1 PHE 53 H -0.01 0.37 0.27 -0.55 8.34 8.42 5chyA1 PHE 53 HA -0.16 0.24 0.72 -0.75 4.62 4.68 5chyA1 PHE 53 HB2 -0.73 0.04 -0.39 -0.04 3.15 2.03 5chyA1 PHE 53 HB3 -1.11 -0.11 -0.12 -0.04 3.06 1.68 5chyA1 PHE 53 HD2 -0.03 0.01 -0.27 -0.04 7.28 6.94 5chyA1 PHE 53 HE2 -0.26 -0.04 -0.11 -0.04 7.38 6.93 5chyA1 PHE 53 HZ -0.21 -0.04 -0.14 -0.04 7.32 6.88 5chyA1 VAL 54 H -0.42 0.65 0.14 -0.55 8.24 8.06 5chyA1 VAL 54 HA 0.07 0.15 1.05 -0.75 4.13 4.65 5chyA1 VAL 54 HB -0.14 0.16 0.12 -0.04 2.12 2.23 5chyA1 VAL 54 HG13 -0.05 -0.05 -0.27 -0.04 0.97 0.56 5chyA1 VAL 54 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.62 5chyA1 ILE 55 H 0.16 0.91 0.37 -0.55 8.25 9.14 5chyA1 ILE 55 HA 0.14 0.20 0.94 -0.75 4.18 4.70 5chyA1 ILE 55 HB 0.15 -0.06 0.14 -0.04 1.89 2.08 5chyA1 ILE 55 HG12 0.23 0.02 -0.10 -0.04 1.49 1.60 5chyA1 ILE 55 HG13 0.41 -0.00 -0.26 -0.04 1.21 1.31 5chyA1 ILE 55 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.83 5chyA1 ILE 55 HD13 0.00 -0.00 -0.11 -0.04 0.88 0.72 5chyA1 SER 56 H 0.00 0.75 0.28 -0.55 8.46 8.94 5chyA1 SER 56 HA 0.03 0.20 0.92 -0.75 4.49 4.89 5chyA1 SER 56 HB2 -0.03 0.04 -0.28 -0.04 3.95 3.64 5chyA1 SER 56 HB3 -0.05 0.03 -0.05 -0.04 3.93 3.81 5chyA1 ASP 57 H 0.06 0.45 0.21 -0.55 8.40 8.57 5chyA1 ASP 57 HA 0.14 0.11 0.65 -0.75 4.63 4.78 5chyA1 ASP 57 HB2 0.10 0.11 0.25 -0.04 2.71 3.13 5chyA1 ASP 57 HB3 0.08 -0.05 0.05 -0.04 2.70 2.74 5chyA1 TRP 58 H 0.35 0.97 0.51 -0.55 7.97 9.25 5chyA1 TRP 58 HA -0.02 -0.01 0.54 -0.75 4.62 4.37 5chyA1 TRP 58 HB2 0.17 0.09 0.11 -0.04 3.23 3.56 5chyA1 TRP 58 HB3 0.17 -0.06 0.28 -0.04 3.23 3.57 5chyA1 TRP 58 HD1 0.14 -0.00 -0.04 -0.04 7.22 7.27 5chyA1 TRP 58 HE1 0.11 0.03 -0.01 -0.04 10.20 10.29 5chyA1 TRP 58 HE3 -0.09 0.05 -0.01 -0.04 7.59 7.50 5chyA1 TRP 58 HZ2 0.12 0.03 0.03 -0.04 7.44 7.58 5chyA1 TRP 58 HZ3 0.10 0.08 -0.01 -0.04 7.13 7.27 5chyA1 TRP 58 HH2 0.16 0.06 0.04 -0.04 7.19 7.40 5chyA1 ASN 59 H 0.23 0.13 -0.04 -0.55 8.53 8.30 5chyA1 ASN 59 HA -0.12 0.10 0.97 -0.75 4.76 4.95 5chyA1 ASN 59 HB2 0.21 -0.00 0.01 -0.04 2.88 3.06 5chyA1 ASN 59 HB3 0.19 -0.04 0.20 -0.04 2.79 3.10 5chyA1 ASN 59 HD21 0.11 0.04 -0.03 -0.04 7.03 7.12 5chyA1 ASN 59 HD22 0.15 -0.05 0.04 -0.04 7.74 7.85 5chyA1 MET 60 H -0.09 0.25 0.23 -0.55 8.47 8.31 5chyA1 MET 60 HA 0.01 0.14 0.78 -0.75 4.52 4.70 5chyA1 MET 60 HB2 -0.05 -0.05 0.05 -0.04 2.15 2.06 5chyA1 MET 60 HB3 -0.03 0.12 0.11 -0.04 2.03 2.20 5chyA1 MET 60 HG2 0.03 -0.02 0.03 -0.04 2.63 2.63 5chyA1 MET 60 HG3 0.03 -0.08 -0.61 -0.04 2.56 1.85 5chyA1 MET 60 HE3 -0.05 0.00 -0.20 -0.04 2.10 1.81 5chyA1 PRO 61 HA -0.03 0.13 0.53 -0.51 4.44 4.55 5chyA1 PRO 61 HB2 -0.03 0.05 0.01 -0.04 2.28 2.27 5chyA1 PRO 61 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 5chyA1 PRO 61 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 5chyA1 PRO 61 HG3 -0.04 0.08 0.10 -0.04 2.03 2.12 5chyA1 PRO 61 HD2 -0.02 0.14 0.29 -0.04 3.68 4.05 5chyA1 PRO 61 HD3 -0.01 0.14 0.26 -0.04 3.65 4.00 5chyA1 ASN 62 H -0.03 0.19 0.08 -0.55 8.53 8.22 5chyA1 ASN 62 HA -0.03 0.08 0.44 -0.75 4.76 4.49 5chyA1 ASN 62 HB2 -0.03 0.01 0.07 -0.04 2.88 2.89 5chyA1 ASN 62 HB3 -0.03 0.03 0.02 -0.04 2.79 2.77 5chyA1 ASN 62 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.94 5chyA1 ASN 62 HD22 -0.03 -0.02 -0.13 -0.04 7.74 7.52 5chyA1 MET 63 H -0.05 0.63 -0.02 -0.55 8.47 8.47 5chyA1 MET 63 HA -0.07 0.15 0.60 -0.75 4.52 4.44 5chyA1 MET 63 HB2 -0.05 0.16 -0.06 -0.04 2.15 2.16 5chyA1 MET 63 HB3 -0.05 -0.40 0.13 -0.04 2.03 1.67 5chyA1 MET 63 HG2 -0.07 0.07 -0.28 -0.04 2.63 2.31 5chyA1 MET 63 HG3 -0.07 0.01 -0.11 -0.04 2.56 2.35 5chyA1 MET 63 HE3 -0.04 0.01 -0.11 -0.04 2.10 1.92 5chyA1 ASP 64 H -0.12 0.12 0.05 -0.55 8.40 7.90 5chyA1 ASP 64 HA -0.14 0.08 0.57 -0.75 4.63 4.39 5chyA1 ASP 64 HB2 -0.35 0.21 0.40 -0.04 2.71 2.94 5chyA1 ASP 64 HB3 -0.18 0.20 0.19 -0.04 2.70 2.87 5chyA1 GLY 65 H -0.25 0.47 0.17 -0.55 8.43 8.26 5chyA1 GLY 65 HA2 -0.09 0.08 0.32 -0.51 4.01 3.82 5chyA1 GLY 65 HA3 -0.10 0.10 0.36 -0.51 4.01 3.86 5chyA1 LEU 66 H -0.66 0.15 -0.01 -0.55 8.37 7.30 5chyA1 LEU 66 HA -0.02 0.15 0.43 -0.75 4.35 4.16 5chyA1 LEU 66 HB2 -0.57 0.01 0.08 -0.04 1.64 1.12 5chyA1 LEU 66 HB3 -0.52 -0.05 0.08 -0.04 1.64 1.11 5chyA1 LEU 66 HG -0.03 0.04 -0.27 -0.04 1.64 1.34 5chyA1 LEU 66 HD13 0.23 0.02 -0.09 -0.04 0.93 1.05 5chyA1 LEU 66 HD23 0.12 0.00 -0.04 -0.04 0.89 0.92 5chyA1 GLU 67 H -0.20 0.05 -0.29 -0.55 8.60 7.60 5chyA1 GLU 67 HA -0.07 0.15 0.47 -0.75 4.29 4.09 5chyA1 GLU 67 HB2 -0.09 0.03 0.06 -0.04 2.09 2.05 5chyA1 GLU 67 HB3 -0.13 -0.10 0.08 -0.04 1.99 1.80 5chyA1 GLU 67 HG2 -0.07 -0.05 -0.19 -0.04 2.34 1.99 5chyA1 GLU 67 HG3 -0.06 0.06 -0.03 -0.04 2.34 2.27 5chyA1 LEU 68 H -0.10 0.34 -0.38 -0.55 8.37 7.69 5chyA1 LEU 68 HA -0.06 0.05 0.45 -0.75 4.35 4.03 5chyA1 LEU 68 HB2 -0.07 -0.11 -0.05 -0.04 1.64 1.37 5chyA1 LEU 68 HB3 -0.08 0.17 0.09 -0.04 1.64 1.78 5chyA1 LEU 68 HG -0.07 0.08 -0.37 -0.04 1.64 1.24 5chyA1 LEU 68 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.81 5chyA1 LEU 68 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.62 5chyA1 LEU 69 H -0.06 0.39 -0.10 -0.55 8.37 8.04 5chyA1 LEU 69 HA -0.06 0.08 0.36 -0.75 4.35 3.98 5chyA1 LEU 69 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.50 5chyA1 LEU 69 HB3 -0.02 -0.05 0.15 -0.04 1.64 1.68 5chyA1 LEU 69 HG -0.01 0.18 -0.45 -0.04 1.64 1.31 5chyA1 LEU 69 HD13 -0.06 0.01 -0.31 -0.04 0.93 0.52 5chyA1 LEU 69 HD23 0.03 -0.05 -0.09 -0.04 0.89 0.74 5chyA1 LYS 70 H -0.03 0.48 -0.17 -0.55 8.42 8.15 5chyA1 LYS 70 HA -0.01 0.21 0.40 -0.75 4.32 4.16 5chyA1 LYS 70 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.81 5chyA1 LYS 70 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 5chyA1 LYS 70 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 5chyA1 LYS 70 HG3 -0.01 0.36 0.11 -0.04 1.46 1.88 5chyA1 LYS 70 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 5chyA1 LYS 70 HD3 0.01 0.04 -0.00 -0.04 1.68 1.68 5chyA1 LYS 70 HE2 0.04 0.05 -0.04 -0.04 2.99 3.00 5chyA1 LYS 70 HE3 0.03 -0.09 -0.11 -0.04 2.99 2.78 5chyA1 THR 71 H -0.04 0.22 -0.61 -0.55 8.28 7.30 5chyA1 THR 71 HA -0.03 0.04 0.48 -0.75 4.39 4.13 5chyA1 THR 71 HB -0.04 0.06 0.07 -0.04 4.32 4.36 5chyA1 THR 71 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 5chyA1 ILE 72 H -0.05 0.53 -0.10 -0.55 8.25 8.08 5chyA1 ILE 72 HA -0.04 -0.05 0.34 -0.75 4.18 3.68 5chyA1 ILE 72 HB -0.06 0.09 0.11 -0.04 1.89 2.00 5chyA1 ILE 72 HG12 -0.07 -0.06 -0.08 -0.04 1.49 1.25 5chyA1 ILE 72 HG13 -0.06 0.04 -0.01 -0.04 1.21 1.14 5chyA1 ILE 72 HG23 -0.06 0.04 -0.33 -0.04 0.93 0.53 5chyA1 ILE 72 HD13 -0.09 -0.03 -0.19 -0.04 0.88 0.53 5chyA1 ARG 73 H -0.03 0.51 -0.18 -0.55 8.46 8.20 5chyA1 ARG 73 HA -0.03 0.23 0.49 -0.75 4.34 4.28 5chyA1 ARG 73 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.96 5chyA1 ARG 73 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 5chyA1 ARG 73 HG2 -0.04 -0.09 0.05 -0.04 1.67 1.56 5chyA1 ARG 73 HG3 -0.02 0.38 0.16 -0.04 1.67 2.15 5chyA1 ARG 73 HD2 -0.02 -0.10 0.10 -0.04 3.22 3.16 5chyA1 ARG 73 HD3 -0.04 0.29 0.14 -0.04 3.22 3.57 5chyA1 ALA 74 H -0.02 0.26 -0.45 -0.55 8.40 7.63 5chyA1 ALA 74 HA -0.01 0.07 0.45 -0.75 4.34 4.10 5chyA1 ALA 74 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 5chyA1 ASP 75 H -0.02 0.37 -0.66 -0.55 8.40 7.55 5chyA1 ASP 75 HA -0.01 -0.01 0.63 -0.75 4.63 4.48 5chyA1 ASP 75 HB2 -0.02 0.10 0.05 -0.04 2.71 2.80 5chyA1 ASP 75 HB3 -0.02 0.06 0.06 -0.04 2.70 2.76 5chyA1 GLY 76 H -0.01 0.15 0.18 -0.55 8.43 8.21 5chyA1 GLY 76 HA2 -0.01 0.12 0.32 -0.51 4.01 3.93 5chyA1 GLY 76 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.85 5chyA1 ALA 77 H -0.01 0.03 -0.09 -0.55 8.40 7.79 5chyA1 ALA 77 HA -0.00 0.12 0.42 -0.75 4.34 4.12 5chyA1 ALA 77 HB3 0.00 0.00 0.02 -0.04 1.41 1.40 5chyA1 MET 78 H -0.01 0.21 -0.23 -0.55 8.47 7.88 5chyA1 MET 78 HA -0.01 0.22 0.93 -0.75 4.52 4.90 5chyA1 MET 78 HB2 -0.03 0.09 -0.06 -0.04 2.15 2.11 5chyA1 MET 78 HB3 -0.02 -0.02 0.11 -0.04 2.03 2.05 5chyA1 MET 78 HG2 0.01 0.07 -0.12 -0.04 2.63 2.55 5chyA1 MET 78 HG3 -0.00 -0.15 -0.25 -0.04 2.56 2.11 5chyA1 MET 78 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.99 5chyA1 SER 79 H -0.02 0.33 -0.07 -0.55 8.46 8.16 5chyA1 SER 79 HA -0.03 0.16 0.46 -0.75 4.49 4.32 5chyA1 SER 79 HB2 -0.02 0.02 0.17 -0.04 3.95 4.08 5chyA1 SER 79 HB3 -0.02 0.22 0.03 -0.04 3.93 4.13 5chyA1 ALA 80 H -0.03 -0.05 -0.81 -0.55 8.40 6.97 5chyA1 ALA 80 HA -0.04 0.27 0.89 -0.75 4.34 4.70 5chyA1 ALA 80 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 5chyA1 LEU 81 H -0.06 0.56 -0.08 -0.55 8.37 8.25 5chyA1 LEU 81 HA -0.11 0.10 0.42 -0.75 4.35 4.01 5chyA1 LEU 81 HB2 -0.07 0.26 0.12 -0.04 1.64 1.91 5chyA1 LEU 81 HB3 -0.13 -0.06 -0.17 -0.04 1.64 1.24 5chyA1 LEU 81 HG -0.08 -0.10 -0.30 -0.04 1.64 1.13 5chyA1 LEU 81 HD13 -0.02 0.06 -0.16 -0.04 0.93 0.77 5chyA1 LEU 81 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 5chyA1 PRO 82 HA -0.30 0.08 0.45 -0.51 4.44 4.17 5chyA1 PRO 82 HB2 -1.71 -0.13 0.03 -0.04 2.28 0.43 5chyA1 PRO 82 HB3 -0.43 0.01 0.08 -0.04 2.02 1.64 5chyA1 PRO 82 HG2 -0.14 0.04 0.15 -0.04 2.03 2.05 5chyA1 PRO 82 HG3 -0.11 0.10 0.12 -0.04 2.03 2.10 5chyA1 PRO 82 HD2 -0.27 0.23 0.25 -0.04 3.68 3.85 5chyA1 PRO 82 HD3 -0.12 0.21 0.31 -0.04 3.65 4.01 5chyA1 VAL 83 H -0.31 0.18 0.21 -0.55 8.24 7.77 5chyA1 VAL 83 HA -0.24 0.33 0.79 -0.75 4.13 4.25 5chyA1 VAL 83 HB -0.16 -0.06 0.14 -0.04 2.12 2.00 5chyA1 VAL 83 HG13 -0.13 -0.05 -0.18 -0.04 0.97 0.56 5chyA1 VAL 83 HG23 -0.15 0.10 -0.29 -0.04 0.95 0.56 5chyA1 LEU 84 H -0.06 0.71 0.29 -0.55 8.37 8.76 5chyA1 LEU 84 HA -0.11 0.08 0.66 -0.75 4.35 4.23 5chyA1 LEU 84 HB2 0.26 0.06 -0.07 -0.04 1.64 1.85 5chyA1 LEU 84 HB3 0.20 -0.03 0.13 -0.04 1.64 1.90 5chyA1 LEU 84 HG -0.07 -0.00 -0.55 -0.04 1.64 0.98 5chyA1 LEU 84 HD13 -0.05 0.01 -0.42 -0.04 0.93 0.42 5chyA1 LEU 84 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.56 5chyA1 MET 85 H -0.43 0.86 0.29 -0.55 8.47 8.64 5chyA1 MET 85 HA -0.24 0.26 0.80 -0.75 4.52 4.59 5chyA1 MET 85 HB2 -0.80 0.07 0.06 -0.04 2.15 1.43 5chyA1 MET 85 HB3 -2.09 -0.04 0.14 -0.04 2.03 -0.01 5chyA1 MET 85 HG2 -1.19 -0.06 -0.06 -0.04 2.63 1.28 5chyA1 MET 85 HG3 -0.42 -0.03 -0.05 -0.04 2.56 2.03 5chyA1 MET 85 HE3 -0.13 0.02 -0.14 -0.04 2.10 1.81 5chyA1 VAL 86 H -0.02 0.94 0.46 -0.55 8.24 9.07 5chyA1 VAL 86 HA 0.13 0.35 1.00 -0.75 4.13 4.87 5chyA1 VAL 86 HB 0.14 -0.12 -0.07 -0.04 2.12 2.03 5chyA1 VAL 86 HG13 0.30 -0.00 -0.12 -0.04 0.97 1.11 5chyA1 VAL 86 HG23 0.10 0.04 -0.26 -0.04 0.95 0.78 5chyA1 THR 87 H 0.24 0.61 0.38 -0.55 8.28 8.97 5chyA1 THR 87 HA 0.26 -0.01 0.72 -0.75 4.39 4.61 5chyA1 THR 87 HB 0.63 0.04 -0.25 -0.04 4.32 4.70 5chyA1 THR 87 HG23 0.19 0.05 -0.22 -0.04 1.22 1.19 5chyA1 ALA 88 H 0.13 0.13 0.21 -0.55 8.40 8.33 5chyA1 ALA 88 HA 0.07 0.30 0.94 -0.75 4.34 4.89 5chyA1 ALA 88 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 5chyA1 GLU 89 H 0.03 -0.00 -0.06 -0.55 8.60 8.03 5chyA1 GLU 89 HA -0.02 0.18 0.65 -0.75 4.29 4.34 5chyA1 GLU 89 HB2 0.00 0.03 -0.22 -0.04 2.09 1.86 5chyA1 GLU 89 HB3 -0.02 -0.09 0.04 -0.04 1.99 1.88 5chyA1 GLU 89 HG2 -0.05 0.16 -0.08 -0.04 2.34 2.32 5chyA1 GLU 89 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 5chyA1 ALA 90 H -0.10 0.18 0.05 -0.55 8.40 7.99 5chyA1 ALA 90 HA -0.40 0.01 0.35 -0.75 4.34 3.55 5chyA1 ALA 90 HB3 -0.19 0.03 0.03 -0.04 1.41 1.23 5chyA1 LYS 91 H -0.52 0.26 0.19 -0.55 8.42 7.79 5chyA1 LYS 91 HA -0.17 0.25 0.79 -0.75 4.32 4.43 5chyA1 LYS 91 HB2 -0.23 -0.01 0.11 -0.04 1.87 1.70 5chyA1 LYS 91 HB3 -0.14 -0.13 0.05 -0.04 1.79 1.53 5chyA1 LYS 91 HG2 -0.09 0.04 0.13 -0.04 1.46 1.50 5chyA1 LYS 91 HG3 -0.11 0.16 -0.22 -0.04 1.46 1.25 5chyA1 LYS 91 HD2 -0.03 -0.06 0.00 -0.04 1.69 1.56 5chyA1 LYS 91 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 5chyA1 LYS 91 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.97 5chyA1 LYS 91 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 5chyA1 LYS 92 H -0.15 0.27 0.11 -0.55 8.42 8.09 5chyA1 LYS 92 HA -0.23 0.12 0.41 -0.75 4.32 3.87 5chyA1 LYS 92 HB2 -0.11 0.09 0.10 -0.04 1.87 1.90 5chyA1 LYS 92 HB3 -0.09 0.00 0.13 -0.04 1.79 1.79 5chyA1 LYS 92 HG2 -0.08 -0.01 -0.59 -0.04 1.46 0.75 5chyA1 LYS 92 HG3 -0.09 0.05 -0.02 -0.04 1.46 1.35 5chyA1 LYS 92 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 5chyA1 LYS 92 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 5chyA1 LYS 92 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.88 5chyA1 LYS 92 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 5chyA1 GLU 93 H -0.10 0.14 -0.09 -0.55 8.60 8.00 5chyA1 GLU 93 HA -0.04 0.16 0.44 -0.75 4.29 4.09 5chyA1 GLU 93 HB2 -0.01 -0.01 -0.00 -0.04 2.09 2.02 5chyA1 GLU 93 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 5chyA1 GLU 93 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 5chyA1 GLU 93 HG3 -0.02 0.07 0.03 -0.04 2.34 2.38 5chyA1 ASN 94 H -0.23 0.15 -0.30 -0.55 8.53 7.60 5chyA1 ASN 94 HA -0.06 0.08 0.45 -0.75 4.76 4.49 5chyA1 ASN 94 HB2 -0.76 0.12 0.18 -0.04 2.88 2.38 5chyA1 ASN 94 HB3 -1.28 -0.01 0.01 -0.04 2.79 1.47 5chyA1 ASN 94 HD21 -0.03 0.02 0.02 -0.04 7.03 7.01 5chyA1 ASN 94 HD22 -0.55 0.04 0.06 -0.04 7.74 7.25 5chyA1 ILE 95 H -0.52 0.41 -0.01 -0.55 8.25 7.57 5chyA1 ILE 95 HA -0.51 0.04 0.36 -0.75 4.18 3.32 5chyA1 ILE 95 HB -0.38 0.04 0.10 -0.04 1.89 1.62 5chyA1 ILE 95 HG12 -1.92 0.02 -0.02 -0.04 1.49 -0.48 5chyA1 ILE 95 HG13 -1.12 0.00 0.08 -0.04 1.21 0.13 5chyA1 ILE 95 HG23 -0.22 0.02 -0.12 -0.04 0.93 0.57 5chyA1 ILE 95 HD13 -0.52 -0.02 -0.11 -0.04 0.88 0.20 5chyA1 ILE 96 H -0.12 0.38 -0.31 -0.55 8.25 7.64 5chyA1 ILE 96 HA 0.01 0.10 0.53 -0.75 4.18 4.08 5chyA1 ILE 96 HB -0.03 0.01 0.18 -0.04 1.89 2.01 5chyA1 ILE 96 HG12 -0.02 0.03 0.01 -0.04 1.49 1.46 5chyA1 ILE 96 HG13 -0.07 -0.01 -0.00 -0.04 1.21 1.09 5chyA1 ILE 96 HG23 0.01 0.00 -0.08 -0.04 0.93 0.83 5chyA1 ILE 96 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.72 5chyA1 ALA 97 H 0.07 0.44 -0.11 -0.55 8.40 8.26 5chyA1 ALA 97 HA 0.12 0.05 0.39 -0.75 4.34 4.15 5chyA1 ALA 97 HB3 0.27 0.01 0.15 -0.04 1.41 1.80 5chyA1 ALA 98 H 0.30 0.65 -0.02 -0.55 8.40 8.78 5chyA1 ALA 98 HA 0.28 -0.00 0.39 -0.75 4.34 4.25 5chyA1 ALA 98 HB3 0.44 -0.00 0.03 -0.04 1.41 1.83 5chyA1 ALA 99 H 0.18 0.33 -0.44 -0.55 8.40 7.92 5chyA1 ALA 99 HA 0.11 0.09 0.40 -0.75 4.34 4.19 5chyA1 ALA 99 HB3 0.07 0.06 0.14 -0.04 1.41 1.64 5chyA1 GLN 100 H 0.08 0.43 -0.11 -0.55 8.47 8.32 5chyA1 GLN 100 HA 0.04 0.09 0.50 -0.75 4.36 4.24 5chyA1 GLN 100 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 5chyA1 GLN 100 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 5chyA1 GLN 100 HG2 0.04 -0.05 0.01 -0.04 2.40 2.36 5chyA1 GLN 100 HG3 0.05 0.48 0.20 -0.04 2.39 3.09 5chyA1 GLN 100 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.87 5chyA1 GLN 100 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 5chyA1 ALA 101 H 0.09 0.26 -0.24 -0.55 8.40 7.96 5chyA1 ALA 101 HA 0.03 0.08 0.53 -0.75 4.34 4.23 5chyA1 ALA 101 HB3 0.07 -0.05 0.06 -0.04 1.41 1.44 5chyA1 GLY 102 H 0.04 0.15 -0.48 -0.55 8.43 7.59 5chyA1 GLY 102 HA2 0.01 0.13 0.24 -0.51 4.01 3.88 5chyA1 GLY 102 HA3 -0.01 0.15 0.71 -0.51 4.01 4.35 5chyA1 ALA 103 H 0.02 0.46 0.12 -0.55 8.40 8.45 5chyA1 ALA 103 HA -0.11 0.01 0.42 -0.75 4.34 3.90 5chyA1 ALA 103 HB3 -0.15 -0.05 -0.02 -0.04 1.41 1.14 5chyA1 SER 104 H -0.16 0.68 0.49 -0.55 8.46 8.92 5chyA1 SER 104 HA -0.06 0.16 0.58 -0.75 4.49 4.42 5chyA1 SER 104 HB2 -0.20 -0.07 -0.02 -0.04 3.95 3.62 5chyA1 SER 104 HB3 -0.11 0.00 0.10 -0.04 3.93 3.88 5chyA1 GLY 105 H -0.16 0.31 0.20 -0.55 8.43 8.23 5chyA1 GLY 105 HA2 0.09 0.09 0.35 -0.51 4.01 4.02 5chyA1 GLY 105 HA3 0.01 0.08 0.37 -0.51 4.01 3.97 5chyA1 TRP 106 H 0.19 0.31 0.20 -0.55 7.97 8.12 5chyA1 TRP 106 HA -0.04 0.26 0.93 -0.75 4.62 5.01 5chyA1 TRP 106 HB2 -0.08 -0.01 -0.02 -0.04 3.23 3.09 5chyA1 TRP 106 HB3 -0.08 -0.02 -0.12 -0.04 3.23 2.97 5chyA1 TRP 106 HD1 -0.07 0.04 -0.25 -0.04 7.22 6.90 5chyA1 TRP 106 HE1 -0.10 0.12 -0.07 -0.04 10.20 10.10 5chyA1 TRP 106 HE3 -0.12 0.08 -0.19 -0.04 7.59 7.31 5chyA1 TRP 106 HZ2 -0.49 0.14 -0.19 -0.04 7.44 6.86 5chyA1 TRP 106 HZ3 -0.41 -0.08 -0.16 -0.04 7.13 6.44 5chyA1 TRP 106 HH2 -2.24 -0.05 -0.09 -0.04 7.19 4.76 5chyA1 VAL 107 H 0.15 0.76 0.34 -0.55 8.24 8.94 5chyA1 VAL 107 HA -0.03 0.10 0.64 -0.75 4.13 4.09 5chyA1 VAL 107 HB -0.22 0.05 -0.23 -0.04 2.12 1.67 5chyA1 VAL 107 HG13 -0.34 0.02 -0.19 -0.04 0.97 0.42 5chyA1 VAL 107 HG23 -0.59 0.02 -0.10 -0.04 0.95 0.24 5chyA1 VAL 108 H 0.06 0.21 0.09 -0.55 8.24 8.04 5chyA1 VAL 108 HA 0.14 0.15 0.75 -0.75 4.13 4.42 5chyA1 VAL 108 HB 0.05 0.01 0.08 -0.04 2.12 2.23 5chyA1 VAL 108 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 5chyA1 VAL 108 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.74 5chyA1 LYS 109 H 0.17 0.74 0.36 -0.55 8.42 9.14 5chyA1 LYS 109 HA 0.29 0.02 0.43 -0.75 4.32 4.30 5chyA1 LYS 109 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.80 5chyA1 LYS 109 HB3 0.25 -0.03 -0.05 -0.04 1.79 1.92 5chyA1 LYS 109 HG2 0.13 0.09 -0.23 -0.04 1.46 1.40 5chyA1 LYS 109 HG3 0.03 0.04 -0.10 -0.04 1.46 1.39 5chyA1 LYS 109 HD2 -0.07 0.02 -0.07 -0.04 1.69 1.54 5chyA1 LYS 109 HD3 0.04 -0.01 -0.09 -0.04 1.68 1.59 5chyA1 LYS 109 HE2 0.06 -0.10 -0.17 -0.04 2.99 2.73 5chyA1 LYS 109 HE3 -0.08 0.03 -0.05 -0.04 2.99 2.85 5chyA1 PRO 110 HA -0.16 -0.01 0.38 -0.51 4.44 4.14 5chyA1 PRO 110 HB2 -0.05 0.04 -0.13 -0.04 2.28 2.11 5chyA1 PRO 110 HB3 -0.10 0.01 0.09 -0.04 2.02 1.97 5chyA1 PRO 110 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 5chyA1 PRO 110 HG3 -0.05 0.01 0.08 -0.04 2.03 2.04 5chyA1 PRO 110 HD2 0.01 0.10 0.26 -0.04 3.68 4.01 5chyA1 PRO 110 HD3 -0.01 0.13 0.33 -0.04 3.65 4.05 5chyA1 PHE 111 H -0.43 0.25 0.21 -0.55 8.34 7.81 5chyA1 PHE 111 HA 0.00 0.14 0.79 -0.75 4.62 4.80 5chyA1 PHE 111 HB2 0.00 -0.08 0.09 -0.04 3.15 3.13 5chyA1 PHE 111 HB3 0.01 0.30 -0.11 -0.04 3.06 3.22 5chyA1 PHE 111 HD2 0.01 0.14 -0.39 -0.04 7.28 7.00 5chyA1 PHE 111 HE2 0.00 -0.00 -0.16 -0.04 7.38 7.18 5chyA1 PHE 111 HZ 0.00 0.01 -0.12 -0.04 7.32 7.17 5chyA1 THR 112 H 0.19 0.09 0.19 -0.55 8.28 8.20 5chyA1 THR 112 HA 0.05 0.22 0.68 -0.75 4.39 4.59 5chyA1 THR 112 HB 0.04 0.03 0.18 -0.04 4.32 4.53 5chyA1 THR 112 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 5chyA1 ALA 113 H 0.05 0.23 0.18 -0.55 8.40 8.31 5chyA1 ALA 113 HA 0.10 0.15 0.51 -0.75 4.34 4.35 5chyA1 ALA 113 HB3 0.04 0.07 0.09 -0.04 1.41 1.56 5chyA1 ALA 114 H 0.04 0.07 -0.02 -0.55 8.40 7.95 5chyA1 ALA 114 HA 0.03 0.17 0.44 -0.75 4.34 4.23 5chyA1 ALA 114 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 5chyA1 THR 115 H 0.06 -0.01 -0.31 -0.55 8.28 7.47 5chyA1 THR 115 HA 0.01 0.12 0.42 -0.75 4.39 4.18 5chyA1 THR 115 HB 0.11 0.02 0.12 -0.04 4.32 4.54 5chyA1 THR 115 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 5chyA1 LEU 116 H 0.07 0.43 -0.17 -0.55 8.37 8.15 5chyA1 LEU 116 HA -0.23 -0.00 0.38 -0.75 4.35 3.75 5chyA1 LEU 116 HB2 0.06 -0.03 0.02 -0.04 1.64 1.64 5chyA1 LEU 116 HB3 0.08 0.05 0.09 -0.04 1.64 1.83 5chyA1 LEU 116 HG -0.11 0.04 -0.19 -0.04 1.64 1.34 5chyA1 LEU 116 HD13 -0.22 -0.02 -0.06 -0.04 0.93 0.60 5chyA1 LEU 116 HD23 0.06 0.01 -0.15 -0.04 0.89 0.77 5chyA1 GLU 117 H 0.01 0.47 -0.42 -0.55 8.60 8.12 5chyA1 GLU 117 HA 0.01 0.08 0.44 -0.75 4.29 4.07 5chyA1 GLU 117 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 5chyA1 GLU 117 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 5chyA1 GLU 117 HG2 0.06 -0.06 -0.14 -0.04 2.34 2.16 5chyA1 GLU 117 HG3 0.10 0.04 0.03 -0.04 2.34 2.48 5chyA1 GLU 118 H -0.00 0.43 -0.08 -0.55 8.60 8.40 5chyA1 GLU 118 HA 0.01 0.04 0.50 -0.75 4.29 4.08 5chyA1 GLU 118 HB2 0.01 0.04 0.16 -0.04 2.09 2.25 5chyA1 GLU 118 HB3 -0.01 0.04 0.21 -0.04 1.99 2.19 5chyA1 GLU 118 HG2 0.00 -0.00 -0.06 -0.04 2.34 2.24 5chyA1 GLU 118 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 5chyA1 LYS 119 H -0.06 0.48 -0.27 -0.55 8.42 8.02 5chyA1 LYS 119 HA -0.04 0.02 0.32 -0.75 4.32 3.87 5chyA1 LYS 119 HB2 -0.14 0.11 0.09 -0.04 1.87 1.88 5chyA1 LYS 119 HB3 -0.09 -0.04 -0.10 -0.04 1.79 1.52 5chyA1 LYS 119 HG2 -0.11 0.10 0.02 -0.04 1.46 1.42 5chyA1 LYS 119 HG3 -0.13 -0.06 -0.07 -0.04 1.46 1.17 5chyA1 LYS 119 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 5chyA1 LYS 119 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 5chyA1 LYS 119 HE2 0.02 0.80 0.28 -0.04 2.99 4.04 5chyA1 LYS 119 HE3 0.01 -0.07 0.07 -0.04 2.99 2.96 5chyA1 LEU 120 H -0.14 0.47 -0.14 -0.55 8.37 8.01 5chyA1 LEU 120 HA -0.41 0.00 0.37 -0.75 4.35 3.56 5chyA1 LEU 120 HB2 -0.13 0.10 0.18 -0.04 1.64 1.74 5chyA1 LEU 120 HB3 -0.44 0.02 -0.06 -0.04 1.64 1.12 5chyA1 LEU 120 HG -0.27 0.21 0.07 -0.04 1.64 1.61 5chyA1 LEU 120 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.49 5chyA1 LEU 120 HD23 -0.86 -0.02 -0.07 -0.04 0.89 -0.10 5chyA1 ASN 121 H -0.03 0.60 -0.14 -0.55 8.53 8.42 5chyA1 ASN 121 HA 0.20 0.04 0.37 -0.75 4.76 4.62 5chyA1 ASN 121 HB2 0.04 0.06 0.16 -0.04 2.88 3.11 5chyA1 ASN 121 HB3 0.08 -0.05 -0.01 -0.04 2.79 2.77 5chyA1 ASN 121 HD21 0.18 0.00 -0.00 -0.04 7.03 7.17 5chyA1 ASN 121 HD22 0.27 -0.02 0.01 -0.04 7.74 7.96 5chyA1 LYS 122 H -0.00 0.61 -0.15 -0.55 8.42 8.32 5chyA1 LYS 122 HA 0.04 -0.00 0.44 -0.75 4.32 4.04 5chyA1 LYS 122 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 5chyA1 LYS 122 HB3 -0.00 0.11 0.12 -0.04 1.79 1.98 5chyA1 LYS 122 HG2 0.02 0.01 -0.02 -0.04 1.46 1.42 5chyA1 LYS 122 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 5chyA1 LYS 122 HD2 0.01 -0.05 0.01 -0.04 1.69 1.63 5chyA1 LYS 122 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 5chyA1 LYS 122 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 5chyA1 LYS 122 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 5chyA1 ILE 123 H -0.05 0.47 -0.17 -0.55 8.25 7.95 5chyA1 ILE 123 HA 0.01 0.06 0.50 -0.75 4.18 4.00 5chyA1 ILE 123 HB -0.10 0.10 0.17 -0.04 1.89 2.02 5chyA1 ILE 123 HG12 -0.00 0.15 -0.06 -0.04 1.49 1.54 5chyA1 ILE 123 HG13 -0.01 0.22 0.03 -0.04 1.21 1.40 5chyA1 ILE 123 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.77 5chyA1 ILE 123 HD13 0.10 -0.07 -0.24 -0.04 0.88 0.62 5chyA1 PHE 124 H -0.12 0.83 0.09 -0.55 8.34 8.59 5chyA1 PHE 124 HA 0.09 0.04 0.34 -0.75 4.62 4.34 5chyA1 PHE 124 HB2 0.07 0.07 0.14 -0.04 3.15 3.40 5chyA1 PHE 124 HB3 0.07 -0.02 0.02 -0.04 3.06 3.09 5chyA1 PHE 124 HD2 0.11 -0.04 -0.05 -0.04 7.28 7.26 5chyA1 PHE 124 HE2 0.18 -0.01 -0.07 -0.04 7.38 7.44 5chyA1 PHE 124 HZ -0.12 -0.03 -0.09 -0.04 7.32 7.04 5chyA1 GLU 125 H 0.14 0.31 -0.69 -0.55 8.60 7.82 5chyA1 GLU 125 HA 0.10 -0.01 0.63 -0.75 4.29 4.26 5chyA1 GLU 125 HB2 0.09 -0.04 0.06 -0.04 2.09 2.16 5chyA1 GLU 125 HB3 0.08 0.17 0.20 -0.04 1.99 2.40 5chyA1 GLU 125 HG2 0.05 0.07 -0.17 -0.04 2.34 2.24 5chyA1 GLU 125 HG3 0.05 -0.07 -0.08 -0.04 2.34 2.21 5chyA1 LYS 126 H 0.06 0.61 0.14 -0.55 8.42 8.67 5chyA1 LYS 126 HA 0.03 0.00 0.53 -0.75 4.32 4.13 5chyA1 LYS 126 HB2 0.03 0.12 0.25 -0.04 1.87 2.23 5chyA1 LYS 126 HB3 0.03 0.08 0.14 -0.04 1.79 2.00 5chyA1 LYS 126 HG2 0.02 0.01 0.12 -0.04 1.46 1.57 5chyA1 LYS 126 HG3 0.02 -0.07 0.12 -0.04 1.46 1.49 5chyA1 LYS 126 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 5chyA1 LYS 126 HD3 0.02 -0.08 0.05 -0.04 1.68 1.63 5chyA1 LYS 126 HE2 0.02 -0.06 0.02 -0.04 2.99 2.92 5chyA1 LYS 126 HE3 0.02 0.06 0.10 -0.04 2.99 3.13 5chyA1 LEU 127 H 0.08 0.15 -0.70 -0.55 8.37 7.36 5chyA1 LEU 127 HA 0.04 0.15 0.70 -0.75 4.35 4.48 5chyA1 LEU 127 HB2 0.13 0.13 0.00 -0.04 1.64 1.86 5chyA1 LEU 127 HB3 0.08 -0.02 0.04 -0.04 1.64 1.70 5chyA1 LEU 127 HG 0.02 0.02 0.02 -0.04 1.64 1.65 5chyA1 LEU 127 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.79 5chyA1 LEU 127 HD23 0.07 -0.00 0.02 -0.04 0.89 0.93 5chyA1 GLY 128 H 0.05 0.45 -0.36 -0.55 8.43 8.03 5chyA1 GLY 128 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 5chyA1 GLY 128 HA3 0.03 0.01 0.34 -0.51 4.01 3.87 5chyA1 MET 129 H 0.09 0.32 -0.33 -0.55 8.47 8.01 5chyA1 MET 129 HA 0.02 0.12 0.56 -0.75 4.52 4.46 5chyA1 MET 129 HB2 0.22 0.12 0.21 -0.04 2.15 2.66 5chyA1 MET 129 HB3 0.00 -0.06 0.09 -0.04 2.03 2.02 5chyA1 MET 129 HG2 0.04 -0.03 -0.04 -0.04 2.63 2.56 5chyA1 MET 129 HG3 0.08 0.14 -0.12 -0.04 2.56 2.62 5chyA1 MET 129 HE3 -0.03 -0.02 0.04 -0.04 2.10 2.05