============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 18 1.000 12.041 -6.517 5.517 -99.200 -91.000 PHE 27 1.000 4.921 -7.653 1.084 -99.200 -91.000 PHE 31 1.000 0.735 -6.461 -0.542 -99.200 -91.000 TYR 34 0.840 -4.606 -7.993 -4.626 -99.200 -91.000 PHE 40 1.000 4.258 -3.788 -4.440 -99.200 -91.000 TYR 42 0.840 9.544 -4.725 -0.233 -99.200 -91.000 PHE 43 1.000 9.465 2.414 4.514 -99.200 -91.000 PHE 46 1.000 11.428 3.783 10.354 -99.200 -91.000 PHE 53 1.000 -2.717 -1.273 -2.711 -99.200 -91.000 HIS 67 0.900 -4.320 -7.428 8.989 -99.200 -91.000 PHE 71 1.000 4.613 -13.578 2.647 -99.200 -91.000 TYR 79 0.840 -1.101 -1.957 11.851 -99.200 -91.000 PHE 80 1.000 -7.607 0.291 5.152 -99.200 -91.000 HIS 85 0.900 -9.321 13.472 8.341 -99.200 -91.000 HIS 90 0.900 -16.784 21.986 12.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weyA9 GLY 1 HA2 0.01 -0.04 0.18 -0.51 4.01 3.65 1weyA9 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 1weyA9 SER 2 H 0.01 0.08 0.09 -0.55 8.46 8.09 1weyA9 SER 2 HA 0.00 0.03 0.50 -0.75 4.49 4.28 1weyA9 SER 2 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1weyA9 SER 2 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 1weyA9 SER 3 H 0.00 0.14 0.22 -0.55 8.46 8.28 1weyA9 SER 3 HA 0.01 0.19 0.94 -0.75 4.49 4.87 1weyA9 SER 3 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.90 1weyA9 SER 3 HB3 -0.00 0.10 -0.01 -0.04 3.93 3.98 1weyA9 GLY 4 H 0.01 0.20 0.05 -0.55 8.43 8.15 1weyA9 GLY 4 HA2 0.01 -0.09 0.35 -0.51 4.01 3.77 1weyA9 GLY 4 HA3 0.02 0.17 0.46 -0.51 4.01 4.14 1weyA9 SER 5 H 0.02 0.05 0.08 -0.55 8.46 8.06 1weyA9 SER 5 HA 0.04 0.28 0.78 -0.75 4.49 4.83 1weyA9 SER 5 HB2 0.04 -0.14 0.18 -0.04 3.95 3.98 1weyA9 SER 5 HB3 0.04 0.01 -0.00 -0.04 3.93 3.94 1weyA9 SER 6 H 0.05 0.05 0.10 -0.55 8.46 8.11 1weyA9 SER 6 HA 0.05 0.03 0.30 -0.75 4.49 4.11 1weyA9 SER 6 HB2 0.11 0.27 -0.34 -0.04 3.95 3.96 1weyA9 SER 6 HB3 0.00 -0.00 -0.18 -0.04 3.93 3.70 1weyA9 GLY 7 H 0.08 -0.04 -0.11 -0.55 8.43 7.81 1weyA9 GLY 7 HA2 0.17 0.29 0.80 -0.51 4.01 4.76 1weyA9 GLY 7 HA3 0.08 -0.01 0.22 -0.51 4.01 3.79 1weyA9 LEU 8 H 0.08 0.46 0.27 -0.55 8.37 8.63 1weyA9 LEU 8 HA -0.05 -0.03 0.96 -0.75 4.35 4.48 1weyA9 LEU 8 HB2 0.17 0.09 0.11 -0.04 1.64 1.97 1weyA9 LEU 8 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.53 1weyA9 LEU 8 HG -0.25 0.06 -0.33 -0.04 1.64 1.08 1weyA9 LEU 8 HD13 -0.35 -0.04 -0.03 -0.04 0.93 0.48 1weyA9 LEU 8 HD23 -0.69 0.04 -0.06 -0.04 0.89 0.14 1weyA9 ILE 9 H 0.02 0.68 0.31 -0.55 8.25 8.71 1weyA9 ILE 9 HA 0.05 0.16 0.87 -0.75 4.18 4.50 1weyA9 ILE 9 HB 0.10 -0.06 0.16 -0.04 1.89 2.04 1weyA9 ILE 9 HG12 0.04 -0.15 -0.13 -0.04 1.49 1.21 1weyA9 ILE 9 HG13 -0.00 0.05 -0.10 -0.04 1.21 1.12 1weyA9 ILE 9 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1weyA9 ILE 9 HD13 0.01 0.02 -0.10 -0.04 0.88 0.77 1weyA9 ALA 10 H 0.04 0.78 0.41 -0.55 8.40 9.07 1weyA9 ALA 10 HA 0.13 0.15 0.90 -0.75 4.34 4.76 1weyA9 ALA 10 HB3 0.20 0.01 0.11 -0.04 1.41 1.69 1weyA9 CYS 11 H 0.18 0.66 0.17 -0.55 8.50 8.97 1weyA9 CYS 11 HA 0.15 0.17 1.04 -0.75 4.58 5.19 1weyA9 CYS 11 HB2 0.23 -0.03 -0.06 -0.04 2.97 3.06 1weyA9 CYS 11 HB3 0.19 -0.08 0.14 -0.04 2.97 3.18 1weyA9 VAL 12 H 0.12 0.26 0.10 -0.55 8.24 8.18 1weyA9 VAL 12 HA 0.12 0.12 0.85 -0.75 4.13 4.47 1weyA9 VAL 12 HB 0.01 0.04 -0.13 -0.04 2.12 2.00 1weyA9 VAL 12 HG13 -0.05 -0.05 0.04 -0.04 0.97 0.87 1weyA9 VAL 12 HG23 -0.21 0.02 -0.15 -0.04 0.95 0.57 1weyA9 ALA 13 H 0.16 0.14 0.13 -0.55 8.40 8.27 1weyA9 ALA 13 HA 0.15 0.25 0.77 -0.75 4.34 4.75 1weyA9 ALA 13 HB3 0.12 0.04 0.04 -0.04 1.41 1.56 1weyA9 ASN 14 H 0.20 0.03 -0.00 -0.55 8.53 8.21 1weyA9 ASN 14 HA 0.15 0.12 0.58 -0.75 4.76 4.87 1weyA9 ASN 14 HB2 0.30 0.07 0.16 -0.04 2.88 3.37 1weyA9 ASN 14 HB3 0.22 -0.18 0.08 -0.04 2.79 2.86 1weyA9 ASN 14 HD21 0.31 0.06 0.03 -0.04 7.03 7.39 1weyA9 ASN 14 HD22 0.11 0.09 -0.01 -0.04 7.74 7.89 1weyA9 ASP 15 H 0.14 0.33 0.23 -0.55 8.40 8.55 1weyA9 ASP 15 HA 0.32 0.15 0.28 -0.75 4.63 4.62 1weyA9 ASP 15 HB2 0.07 -0.03 0.05 -0.04 2.71 2.76 1weyA9 ASP 15 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 1weyA9 ASP 16 H 0.15 0.02 -0.66 -0.55 8.40 7.36 1weyA9 ASP 16 HA 0.09 0.13 0.42 -0.75 4.63 4.52 1weyA9 ASP 16 HB2 0.11 0.04 -0.03 -0.04 2.71 2.78 1weyA9 ASP 16 HB3 0.07 -0.05 0.03 -0.04 2.70 2.71 1weyA9 VAL 17 H 0.16 0.50 -0.29 -0.55 8.24 8.06 1weyA9 VAL 17 HA 0.02 -0.02 0.15 -0.75 4.13 3.54 1weyA9 VAL 17 HB -0.19 0.18 -0.01 -0.04 2.12 2.06 1weyA9 VAL 17 HG13 -0.44 -0.01 -0.07 -0.04 0.97 0.41 1weyA9 VAL 17 HG23 0.21 -0.01 -0.01 -0.04 0.95 1.10 1weyA9 PHE 18 H 0.25 0.24 -0.80 -0.55 8.34 7.48 1weyA9 PHE 18 HA -0.15 0.12 0.52 -0.75 4.62 4.36 1weyA9 PHE 18 HB2 -0.01 0.19 0.04 -0.04 3.15 3.33 1weyA9 PHE 18 HB3 -0.03 -0.07 0.12 -0.04 3.06 3.04 1weyA9 PHE 18 HD2 0.04 -0.05 -0.14 -0.04 7.28 7.09 1weyA9 PHE 18 HE2 0.07 0.03 -0.30 -0.04 7.38 7.14 1weyA9 PHE 18 HZ 0.06 0.20 -0.32 -0.04 7.32 7.21 1weyA9 SER 19 H -0.03 0.27 -0.72 -0.55 8.46 7.43 1weyA9 SER 19 HA -0.02 0.21 0.92 -0.75 4.49 4.85 1weyA9 SER 19 HB2 0.03 0.09 -0.00 -0.04 3.95 4.02 1weyA9 SER 19 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 1weyA9 GLU 20 H -0.04 0.20 0.14 -0.55 8.60 8.34 1weyA9 GLU 20 HA -0.10 0.17 0.55 -0.75 4.29 4.16 1weyA9 GLU 20 HB2 -0.06 0.05 0.10 -0.04 2.09 2.14 1weyA9 GLU 20 HB3 -0.07 0.04 0.05 -0.04 1.99 1.97 1weyA9 GLU 20 HG2 -0.04 0.03 0.05 -0.04 2.34 2.34 1weyA9 GLU 20 HG3 -0.03 -0.10 0.02 -0.04 2.34 2.19 1weyA9 SER 21 H -0.03 -0.01 -0.23 -0.55 8.46 7.65 1weyA9 SER 21 HA -0.02 0.10 0.34 -0.75 4.49 4.16 1weyA9 SER 21 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1weyA9 SER 21 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.90 1weyA9 GLU 22 H -0.01 -0.04 -0.08 -0.55 8.60 7.92 1weyA9 GLU 22 HA -0.01 0.18 0.45 -0.75 4.29 4.15 1weyA9 GLU 22 HB2 -0.00 -0.03 -0.35 -0.04 2.09 1.67 1weyA9 GLU 22 HB3 0.00 -0.00 -0.10 -0.04 1.99 1.85 1weyA9 GLU 22 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1weyA9 GLU 22 HG3 -0.01 0.10 0.23 -0.04 2.34 2.62 1weyA9 THR 23 H 0.02 0.10 0.08 -0.55 8.28 7.93 1weyA9 THR 23 HA 0.06 0.07 0.28 -0.75 4.39 4.05 1weyA9 THR 23 HB 0.06 0.18 -0.23 -0.04 4.32 4.29 1weyA9 THR 23 HG23 0.15 -0.01 -0.11 -0.04 1.22 1.21 1weyA9 ARG 24 H 0.00 -0.04 -0.73 -0.55 8.46 7.13 1weyA9 ARG 24 HA 0.02 0.09 0.46 -0.75 4.34 4.15 1weyA9 ARG 24 HB2 -0.19 0.29 0.11 -0.04 1.90 2.07 1weyA9 ARG 24 HB3 -0.10 -0.11 0.08 -0.04 1.80 1.62 1weyA9 ARG 24 HG2 -0.16 -0.06 -0.18 -0.04 1.67 1.23 1weyA9 ARG 24 HG3 -0.19 -0.05 -0.09 -0.04 1.67 1.29 1weyA9 ARG 24 HD2 -0.87 -0.06 -0.09 -0.04 3.22 2.17 1weyA9 ARG 24 HD3 -0.64 0.12 -0.09 -0.04 3.22 2.56 1weyA9 ALA 25 H -0.01 0.17 -0.00 -0.55 8.40 8.01 1weyA9 ALA 25 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1weyA9 ALA 25 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1weyA9 LYS 26 H 0.08 0.27 -0.32 -0.55 8.42 7.90 1weyA9 LYS 26 HA 0.07 -0.01 0.30 -0.75 4.32 3.93 1weyA9 LYS 26 HB2 0.21 0.22 0.06 -0.04 1.87 2.31 1weyA9 LYS 26 HB3 0.08 -0.01 -0.02 -0.04 1.79 1.80 1weyA9 LYS 26 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.39 1weyA9 LYS 26 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.39 1weyA9 LYS 26 HD2 0.07 0.11 -0.17 -0.04 1.69 1.66 1weyA9 LYS 26 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1weyA9 LYS 26 HE2 0.01 0.03 -0.20 -0.04 2.99 2.79 1weyA9 LYS 26 HE3 0.01 -0.15 -0.33 -0.04 2.99 2.48 1weyA9 PHE 27 H 0.41 0.47 -0.20 -0.55 8.34 8.47 1weyA9 PHE 27 HA 0.26 0.00 0.43 -0.75 4.62 4.56 1weyA9 PHE 27 HB2 -0.03 -0.07 0.13 -0.04 3.15 3.13 1weyA9 PHE 27 HB3 0.13 0.19 0.19 -0.04 3.06 3.53 1weyA9 PHE 27 HD2 -0.17 0.00 -0.26 -0.04 7.28 6.81 1weyA9 PHE 27 HE2 -0.15 -0.03 -0.12 -0.04 7.38 7.04 1weyA9 PHE 27 HZ -0.28 0.01 -0.05 -0.04 7.32 6.97 1weyA9 GLU 28 H 0.26 0.48 -0.13 -0.55 8.60 8.66 1weyA9 GLU 28 HA 0.25 0.02 0.52 -0.75 4.29 4.33 1weyA9 GLU 28 HB2 -0.05 0.05 0.15 -0.04 2.09 2.19 1weyA9 GLU 28 HB3 -0.24 -0.02 0.01 -0.04 1.99 1.70 1weyA9 GLU 28 HG2 -2.08 -0.02 -0.02 -0.04 2.34 0.19 1weyA9 GLU 28 HG3 -0.22 -0.00 -0.07 -0.04 2.34 2.00 1weyA9 SER 29 H 0.01 0.66 0.10 -0.55 8.46 8.69 1weyA9 SER 29 HA -0.05 -0.04 0.27 -0.75 4.49 3.92 1weyA9 SER 29 HB2 -0.02 -0.05 0.01 -0.04 3.95 3.85 1weyA9 SER 29 HB3 -0.01 0.12 -0.02 -0.04 3.93 3.97 1weyA9 LEU 30 H -0.04 0.22 -1.05 -0.55 8.37 6.96 1weyA9 LEU 30 HA -0.27 0.01 0.35 -0.75 4.35 3.68 1weyA9 LEU 30 HB2 -0.54 0.27 0.12 -0.04 1.64 1.45 1weyA9 LEU 30 HB3 -0.62 -0.04 -0.03 -0.04 1.64 0.91 1weyA9 LEU 30 HG -0.01 0.26 0.07 -0.04 1.64 1.92 1weyA9 LEU 30 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 1weyA9 LEU 30 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 1weyA9 PHE 31 H 0.11 0.40 0.08 -0.55 8.34 8.38 1weyA9 PHE 31 HA 0.16 0.06 0.60 -0.75 4.62 4.69 1weyA9 PHE 31 HB2 0.24 0.01 0.07 -0.04 3.15 3.43 1weyA9 PHE 31 HB3 -0.03 -0.08 -0.02 -0.04 3.06 2.90 1weyA9 PHE 31 HD2 0.18 0.04 0.13 -0.04 7.28 7.59 1weyA9 PHE 31 HE2 -1.12 0.02 0.01 -0.04 7.38 6.25 1weyA9 PHE 31 HZ -0.53 -0.05 -0.00 -0.04 7.32 6.69 1weyA9 ARG 32 H 0.38 0.53 0.00 -0.55 8.46 8.81 1weyA9 ARG 32 HA 0.20 0.15 0.35 -0.75 4.34 4.28 1weyA9 ARG 32 HB2 0.05 -0.04 -0.18 -0.04 1.90 1.68 1weyA9 ARG 32 HB3 0.00 -0.02 -0.15 -0.04 1.80 1.60 1weyA9 ARG 32 HG2 0.21 0.06 0.02 -0.04 1.67 1.92 1weyA9 ARG 32 HG3 -0.02 -0.08 -0.06 -0.04 1.67 1.47 1weyA9 ARG 32 HD2 0.02 -0.05 -0.16 -0.04 3.22 2.98 1weyA9 ARG 32 HD3 0.06 0.20 0.03 -0.04 3.22 3.47 1weyA9 THR 33 H -0.15 0.37 -0.37 -0.55 8.28 7.57 1weyA9 THR 33 HA -0.07 -0.08 0.23 -0.75 4.39 3.72 1weyA9 THR 33 HB -0.51 0.18 0.03 -0.04 4.32 3.98 1weyA9 THR 33 HG23 -0.08 -0.05 -0.11 -0.04 1.22 0.94 1weyA9 TYR 34 H -0.42 0.33 -0.63 -0.55 8.29 7.02 1weyA9 TYR 34 HA 0.06 -0.01 0.47 -0.75 4.56 4.32 1weyA9 TYR 34 HB2 0.19 -0.05 0.19 -0.04 3.06 3.35 1weyA9 TYR 34 HB3 0.12 -0.17 0.04 -0.04 2.98 2.93 1weyA9 TYR 34 HD2 0.16 -0.07 0.02 -0.04 7.15 7.22 1weyA9 TYR 34 HE2 -0.08 -0.10 -0.07 -0.04 6.85 6.56 1weyA9 ASP 35 H 0.25 0.29 0.11 -0.55 8.40 8.50 1weyA9 ASP 35 HA 0.11 0.15 0.94 -0.75 4.63 5.07 1weyA9 ASP 35 HB2 0.23 -0.04 0.06 -0.04 2.71 2.92 1weyA9 ASP 35 HB3 0.03 -0.00 -0.01 -0.04 2.70 2.68 1weyA9 LYS 36 H 0.06 0.07 0.19 -0.55 8.42 8.19 1weyA9 LYS 36 HA 0.05 0.28 0.74 -0.75 4.32 4.63 1weyA9 LYS 36 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 1weyA9 LYS 36 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 1weyA9 LYS 36 HG2 0.04 0.15 -0.19 -0.04 1.46 1.41 1weyA9 LYS 36 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 1weyA9 LYS 36 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1weyA9 LYS 36 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 1weyA9 LYS 36 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1weyA9 LYS 36 HE3 0.02 0.08 -0.04 -0.04 2.99 3.01 1weyA9 ASP 37 H 0.04 -0.03 0.04 -0.55 8.40 7.90 1weyA9 ASP 37 HA 0.02 0.21 0.59 -0.75 4.63 4.70 1weyA9 ASP 37 HB2 0.03 -0.09 0.10 -0.04 2.71 2.71 1weyA9 ASP 37 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 1weyA9 THR 38 H -0.00 0.06 -0.84 -0.55 8.28 6.95 1weyA9 THR 38 HA -0.24 0.25 0.60 -0.75 4.39 4.24 1weyA9 THR 38 HB -0.66 0.01 -0.20 -0.04 4.32 3.43 1weyA9 THR 38 HG23 -0.77 -0.06 -0.09 -0.04 1.22 0.26 1weyA9 THR 39 H -0.23 0.46 0.33 -0.55 8.28 8.29 1weyA9 THR 39 HA 0.04 0.12 0.67 -0.75 4.39 4.47 1weyA9 THR 39 HB -0.03 -0.00 0.03 -0.04 4.32 4.28 1weyA9 THR 39 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.16 1weyA9 PHE 40 H 0.21 0.19 0.19 -0.55 8.34 8.37 1weyA9 PHE 40 HA -0.19 0.21 1.00 -0.75 4.62 4.89 1weyA9 PHE 40 HB2 0.05 -0.01 0.08 -0.04 3.15 3.22 1weyA9 PHE 40 HB3 -0.09 -0.02 -0.09 -0.04 3.06 2.82 1weyA9 PHE 40 HD2 -0.05 -0.00 -0.11 -0.04 7.28 7.08 1weyA9 PHE 40 HE2 -0.03 0.12 -0.03 -0.04 7.38 7.39 1weyA9 PHE 40 HZ 0.03 -0.12 -0.05 -0.04 7.32 7.15 1weyA9 GLN 41 H -0.22 0.49 0.13 -0.55 8.47 8.32 1weyA9 GLN 41 HA -0.15 0.16 0.99 -0.75 4.36 4.60 1weyA9 GLN 41 HB2 -0.13 0.19 0.16 -0.04 2.15 2.33 1weyA9 GLN 41 HB3 -0.57 -0.08 0.02 -0.04 2.02 1.34 1weyA9 GLN 41 HG2 -0.14 -0.00 0.01 -0.04 2.40 2.23 1weyA9 GLN 41 HG3 -0.06 0.07 -0.15 -0.04 2.39 2.20 1weyA9 GLN 41 HE21 -0.02 0.04 -0.15 -0.04 6.97 6.80 1weyA9 GLN 41 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.60 1weyA9 TYR 42 H -0.02 0.21 0.09 -0.55 8.29 8.02 1weyA9 TYR 42 HA -0.23 0.26 0.91 -0.75 4.56 4.74 1weyA9 TYR 42 HB2 -0.12 -0.02 0.10 -0.04 3.06 2.98 1weyA9 TYR 42 HB3 -0.06 0.02 -0.07 -0.04 2.98 2.83 1weyA9 TYR 42 HD2 -0.39 0.01 -0.15 -0.04 7.15 6.58 1weyA9 TYR 42 HE2 -0.48 0.01 -0.13 -0.04 6.85 6.21 1weyA9 PHE 43 H 0.21 0.83 0.22 -0.55 8.34 9.04 1weyA9 PHE 43 HA 0.13 0.17 0.96 -0.75 4.62 5.13 1weyA9 PHE 43 HB2 0.23 -0.13 0.11 -0.04 3.15 3.32 1weyA9 PHE 43 HB3 0.21 -0.16 0.06 -0.04 3.06 3.13 1weyA9 PHE 43 HD2 0.12 -0.03 -0.19 -0.04 7.28 7.15 1weyA9 PHE 43 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1weyA9 PHE 43 HZ 0.04 0.02 -0.08 -0.04 7.32 7.26 1weyA9 LYS 44 H 0.15 0.28 0.08 -0.55 8.42 8.37 1weyA9 LYS 44 HA -0.14 0.13 0.39 -0.75 4.32 3.95 1weyA9 LYS 44 HB2 0.05 0.04 0.13 -0.04 1.87 2.04 1weyA9 LYS 44 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 1weyA9 LYS 44 HG2 -0.10 0.01 -0.00 -0.04 1.46 1.33 1weyA9 LYS 44 HG3 -0.14 0.03 0.09 -0.04 1.46 1.39 1weyA9 LYS 44 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1weyA9 LYS 44 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 1weyA9 LYS 44 HE2 -0.04 0.00 0.00 -0.04 2.99 2.91 1weyA9 LYS 44 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1weyA9 SER 45 H -0.01 0.02 -0.16 -0.55 8.46 7.76 1weyA9 SER 45 HA -0.13 0.17 0.52 -0.75 4.49 4.30 1weyA9 SER 45 HB2 -0.45 -0.08 0.09 -0.04 3.95 3.47 1weyA9 SER 45 HB3 -0.38 0.07 -0.00 -0.04 3.93 3.58 1weyA9 PHE 46 H -0.04 -0.03 -0.12 -0.55 8.34 7.60 1weyA9 PHE 46 HA -0.01 0.17 0.48 -0.75 4.62 4.51 1weyA9 PHE 46 HB2 -0.03 -0.08 0.04 -0.04 3.15 3.03 1weyA9 PHE 46 HB3 -0.08 0.05 0.07 -0.04 3.06 3.06 1weyA9 PHE 46 HD2 -0.27 0.03 -0.03 -0.04 7.28 6.97 1weyA9 PHE 46 HE2 -0.11 0.02 -0.04 -0.04 7.38 7.21 1weyA9 PHE 46 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 1weyA9 LYS 47 H 0.09 0.01 -0.87 -0.55 8.42 7.10 1weyA9 LYS 47 HA -0.05 0.03 0.28 -0.75 4.32 3.82 1weyA9 LYS 47 HB2 0.08 0.07 -0.15 -0.04 1.87 1.82 1weyA9 LYS 47 HB3 0.02 -0.03 0.15 -0.04 1.79 1.90 1weyA9 LYS 47 HG2 -0.12 0.17 -0.16 -0.04 1.46 1.30 1weyA9 LYS 47 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.24 1weyA9 LYS 47 HD2 -0.37 -0.05 0.01 -0.04 1.69 1.23 1weyA9 LYS 47 HD3 -0.59 0.06 0.08 -0.04 1.68 1.18 1weyA9 LYS 47 HE2 -0.21 -0.05 0.04 -0.04 2.99 2.73 1weyA9 LYS 47 HE3 -0.12 0.03 0.03 -0.04 2.99 2.89 1weyA9 ARG 48 H 0.46 0.03 -0.28 -0.55 8.46 8.11 1weyA9 ARG 48 HA 0.22 0.23 0.99 -0.75 4.34 5.03 1weyA9 ARG 48 HB2 0.26 -0.12 -0.08 -0.04 1.90 1.92 1weyA9 ARG 48 HB3 0.20 -0.08 0.01 -0.04 1.80 1.88 1weyA9 ARG 48 HG2 0.11 -0.00 -0.04 -0.04 1.67 1.70 1weyA9 ARG 48 HG3 0.12 0.38 -0.18 -0.04 1.67 1.95 1weyA9 ARG 48 HD2 -0.07 -0.08 -0.09 -0.04 3.22 2.93 1weyA9 ARG 48 HD3 -0.06 -0.02 -0.09 -0.04 3.22 3.00 1weyA9 VAL 49 H 0.11 0.49 0.21 -0.55 8.24 8.51 1weyA9 VAL 49 HA -0.25 0.31 0.96 -0.75 4.13 4.39 1weyA9 VAL 49 HB -0.11 -0.02 0.15 -0.04 2.12 2.10 1weyA9 VAL 49 HG13 -0.92 -0.01 -0.20 -0.04 0.97 -0.21 1weyA9 VAL 49 HG23 -0.58 -0.04 -0.38 -0.04 0.95 -0.10 1weyA9 ARG 50 H -0.05 0.62 0.28 -0.55 8.46 8.75 1weyA9 ARG 50 HA 0.02 0.21 0.97 -0.75 4.34 4.78 1weyA9 ARG 50 HB2 0.24 -0.02 0.02 -0.04 1.90 2.10 1weyA9 ARG 50 HB3 0.24 0.01 0.17 -0.04 1.80 2.18 1weyA9 ARG 50 HG2 0.06 -0.01 -0.14 -0.04 1.67 1.53 1weyA9 ARG 50 HG3 0.01 0.04 -0.36 -0.04 1.67 1.32 1weyA9 ARG 50 HD2 0.05 -0.06 -0.15 -0.04 3.22 3.03 1weyA9 ARG 50 HD3 0.11 0.01 -0.08 -0.04 3.22 3.22 1weyA9 ILE 51 H -0.11 0.79 0.47 -0.55 8.25 8.85 1weyA9 ILE 51 HA -0.49 0.35 1.13 -0.75 4.18 4.42 1weyA9 ILE 51 HB -0.27 -0.04 0.19 -0.04 1.89 1.72 1weyA9 ILE 51 HG12 -1.06 0.01 -0.07 -0.04 1.49 0.33 1weyA9 ILE 51 HG13 -0.46 -0.12 -0.39 -0.04 1.21 0.20 1weyA9 ILE 51 HG23 -1.25 0.01 -0.22 -0.04 0.93 -0.56 1weyA9 ILE 51 HD13 -1.08 0.02 -0.01 -0.04 0.88 -0.23 1weyA9 ASN 52 H -0.32 0.62 0.27 -0.55 8.53 8.55 1weyA9 ASN 52 HA 0.09 0.06 0.86 -0.75 4.76 5.02 1weyA9 ASN 52 HB2 -0.06 -0.04 0.04 -0.04 2.88 2.77 1weyA9 ASN 52 HB3 -0.06 0.00 0.05 -0.04 2.79 2.75 1weyA9 ASN 52 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.93 1weyA9 ASN 52 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.65 1weyA9 PHE 53 H 0.36 0.44 0.14 -0.55 8.34 8.73 1weyA9 PHE 53 HA -0.03 0.11 0.84 -0.75 4.62 4.78 1weyA9 PHE 53 HB2 0.00 0.17 0.11 -0.04 3.15 3.39 1weyA9 PHE 53 HB3 0.02 -0.25 0.17 -0.04 3.06 2.96 1weyA9 PHE 53 HD2 0.00 0.04 0.01 -0.04 7.28 7.29 1weyA9 PHE 53 HE2 0.07 0.06 -0.10 -0.04 7.38 7.37 1weyA9 PHE 53 HZ 0.27 0.02 -0.10 -0.04 7.32 7.47 1weyA9 SER 54 H 0.17 0.04 0.11 -0.55 8.46 8.23 1weyA9 SER 54 HA 0.06 0.29 0.62 -0.75 4.49 4.71 1weyA9 SER 54 HB2 0.05 0.06 0.07 -0.04 3.95 4.09 1weyA9 SER 54 HB3 0.05 -0.04 0.01 -0.04 3.93 3.92 1weyA9 ASN 55 H 0.15 0.03 -0.01 -0.55 8.53 8.15 1weyA9 ASN 55 HA 0.04 0.31 0.69 -0.75 4.76 5.05 1weyA9 ASN 55 HB2 0.04 -0.22 0.05 -0.04 2.88 2.72 1weyA9 ASN 55 HB3 0.03 0.09 0.10 -0.04 2.79 2.96 1weyA9 ASN 55 HD21 0.07 -0.09 -0.02 -0.04 7.03 6.95 1weyA9 ASN 55 HD22 0.06 0.08 -0.08 -0.04 7.74 7.76 1weyA9 PRO 56 HA -0.02 0.08 0.39 -0.51 4.44 4.38 1weyA9 PRO 56 HB2 -0.03 0.07 0.08 -0.04 2.28 2.36 1weyA9 PRO 56 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 1weyA9 PRO 56 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1weyA9 PRO 56 HG3 -0.01 0.09 0.06 -0.04 2.03 2.13 1weyA9 PRO 56 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 1weyA9 PRO 56 HD3 0.02 0.20 0.09 -0.04 3.65 3.91 1weyA9 LEU 57 H -0.01 -0.01 -0.77 -0.55 8.37 7.03 1weyA9 LEU 57 HA -0.03 0.19 0.57 -0.75 4.35 4.32 1weyA9 LEU 57 HB2 -0.00 -0.08 0.09 -0.04 1.64 1.61 1weyA9 LEU 57 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.62 1weyA9 LEU 57 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 1weyA9 LEU 57 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1weyA9 LEU 57 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1weyA9 SER 58 H -0.01 0.12 0.02 -0.55 8.46 8.04 1weyA9 SER 58 HA -0.11 0.08 0.37 -0.75 4.49 4.08 1weyA9 SER 58 HB2 0.11 -0.03 0.14 -0.04 3.95 4.13 1weyA9 SER 58 HB3 0.22 0.06 -0.01 -0.04 3.93 4.16 1weyA9 ALA 59 H -0.33 0.22 -0.27 -0.55 8.40 7.47 1weyA9 ALA 59 HA -1.30 0.06 0.22 -0.75 4.34 2.57 1weyA9 ALA 59 HB3 -0.37 0.06 -0.06 -0.04 1.41 1.00 1weyA9 ALA 60 H -0.14 0.38 -0.77 -0.55 8.40 7.33 1weyA9 ALA 60 HA 0.02 0.04 0.51 -0.75 4.34 4.16 1weyA9 ALA 60 HB3 -0.00 0.08 0.12 -0.04 1.41 1.57 1weyA9 ASP 61 H -0.15 0.29 0.13 -0.55 8.40 8.11 1weyA9 ASP 61 HA -0.14 -0.00 0.39 -0.75 4.63 4.13 1weyA9 ASP 61 HB2 -0.21 -0.01 0.18 -0.04 2.71 2.63 1weyA9 ASP 61 HB3 -0.44 0.06 -0.04 -0.04 2.70 2.24 1weyA9 ALA 62 H -0.30 0.53 -0.57 -0.55 8.40 7.51 1weyA9 ALA 62 HA -0.26 0.09 0.36 -0.75 4.34 3.77 1weyA9 ALA 62 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 1weyA9 ARG 63 H -0.18 0.50 -0.30 -0.55 8.46 7.93 1weyA9 ARG 63 HA -0.16 0.02 0.42 -0.75 4.34 3.87 1weyA9 ARG 63 HB2 -0.35 0.03 0.10 -0.04 1.90 1.64 1weyA9 ARG 63 HB3 -0.12 0.08 0.18 -0.04 1.80 1.90 1weyA9 ARG 63 HG2 -0.12 0.03 -0.22 -0.04 1.67 1.32 1weyA9 ARG 63 HG3 -0.47 -0.06 -0.04 -0.04 1.67 1.06 1weyA9 ARG 63 HD2 -0.22 -0.03 -0.03 -0.04 3.22 2.90 1weyA9 ARG 63 HD3 -0.21 -0.01 -0.02 -0.04 3.22 2.95 1weyA9 LEU 64 H -0.08 0.36 -0.00 -0.55 8.37 8.10 1weyA9 LEU 64 HA 0.00 0.05 0.39 -0.75 4.35 4.04 1weyA9 LEU 64 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.62 1weyA9 LEU 64 HB3 -0.04 -0.02 0.10 -0.04 1.64 1.64 1weyA9 LEU 64 HG -0.06 0.13 0.02 -0.04 1.64 1.69 1weyA9 LEU 64 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 1weyA9 LEU 64 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.78 1weyA9 ARG 65 H -0.07 0.38 -0.27 -0.55 8.46 7.95 1weyA9 ARG 65 HA -0.00 0.01 0.47 -0.75 4.34 4.07 1weyA9 ARG 65 HB2 -0.04 0.19 0.12 -0.04 1.90 2.13 1weyA9 ARG 65 HB3 0.07 -0.04 -0.02 -0.04 1.80 1.77 1weyA9 ARG 65 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1weyA9 ARG 65 HG3 -0.04 0.00 0.02 -0.04 1.67 1.62 1weyA9 ARG 65 HD2 0.21 0.02 -0.01 -0.04 3.22 3.40 1weyA9 ARG 65 HD3 0.07 -0.00 0.02 -0.04 3.22 3.27 1weyA9 LEU 66 H -0.03 0.09 -0.74 -0.55 8.37 7.13 1weyA9 LEU 66 HA 0.00 0.14 0.82 -0.75 4.35 4.55 1weyA9 LEU 66 HB2 -0.05 0.07 0.15 -0.04 1.64 1.77 1weyA9 LEU 66 HB3 -0.08 -0.14 0.17 -0.04 1.64 1.55 1weyA9 LEU 66 HG -0.13 0.00 -0.15 -0.04 1.64 1.32 1weyA9 LEU 66 HD13 -0.83 -0.03 -0.06 -0.04 0.93 -0.03 1weyA9 LEU 66 HD23 -0.26 0.02 -0.10 -0.04 0.89 0.50 1weyA9 HIS 67 H 0.07 0.06 0.07 -0.55 8.41 8.07 1weyA9 HIS 67 HA -0.01 -0.06 0.14 -0.75 4.63 3.94 1weyA9 HIS 67 HB2 -0.06 0.22 -0.28 -0.04 3.26 3.11 1weyA9 HIS 67 HB3 -0.03 0.04 0.47 -0.04 3.20 3.64 1weyA9 HIS 67 HD2 -0.07 0.03 0.05 -0.04 6.97 6.94 1weyA9 HIS 67 HE1 -0.29 -0.10 0.21 -0.04 7.75 7.53 1weyA9 LYS 68 H -0.50 0.06 0.22 -0.55 8.42 7.65 1weyA9 LYS 68 HA -0.08 0.06 0.34 -0.75 4.32 3.89 1weyA9 LYS 68 HB2 -0.15 0.01 0.10 -0.04 1.87 1.79 1weyA9 LYS 68 HB3 -0.09 -0.04 0.01 -0.04 1.79 1.63 1weyA9 LYS 68 HG2 -0.16 -0.02 0.06 -0.04 1.46 1.30 1weyA9 LYS 68 HG3 -0.49 -0.01 0.14 -0.04 1.46 1.06 1weyA9 LYS 68 HD2 -0.19 0.03 0.06 -0.04 1.69 1.55 1weyA9 LYS 68 HD3 -0.15 -0.02 0.04 -0.04 1.68 1.50 1weyA9 LYS 68 HE2 -1.19 -0.02 0.12 -0.04 2.99 1.86 1weyA9 LYS 68 HE3 -0.26 0.02 0.07 -0.04 2.99 2.77 1weyA9 THR 69 H 0.03 0.09 -0.99 -0.55 8.28 6.86 1weyA9 THR 69 HA 0.03 -0.10 0.24 -0.75 4.39 3.80 1weyA9 THR 69 HB 0.05 -0.05 -0.13 -0.04 4.32 4.15 1weyA9 THR 69 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 1weyA9 GLU 70 H 0.04 0.06 0.09 -0.55 8.60 8.24 1weyA9 GLU 70 HA 0.08 0.12 0.12 -0.75 4.29 3.86 1weyA9 GLU 70 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1weyA9 GLU 70 HB3 0.02 -0.14 0.04 -0.04 1.99 1.88 1weyA9 GLU 70 HG2 0.04 0.17 -0.22 -0.04 2.34 2.29 1weyA9 GLU 70 HG3 0.03 0.03 -0.04 -0.04 2.34 2.33 1weyA9 PHE 71 H 0.23 0.58 0.47 -0.55 8.34 9.07 1weyA9 PHE 71 HA 0.03 0.02 0.45 -0.75 4.62 4.37 1weyA9 PHE 71 HB2 0.07 0.08 0.15 -0.04 3.15 3.41 1weyA9 PHE 71 HB3 0.10 0.09 0.30 -0.04 3.06 3.50 1weyA9 PHE 71 HD2 0.07 -0.00 0.02 -0.04 7.28 7.33 1weyA9 PHE 71 HE2 0.12 -0.02 -0.15 -0.04 7.38 7.28 1weyA9 PHE 71 HZ 0.19 0.08 -0.01 -0.04 7.32 7.54 1weyA9 LEU 72 H -0.23 0.29 0.28 -0.55 8.37 8.17 1weyA9 LEU 72 HA -0.21 0.04 0.34 -0.75 4.35 3.76 1weyA9 LEU 72 HB2 -0.73 0.15 -0.33 -0.04 1.64 0.69 1weyA9 LEU 72 HB3 -0.21 -0.04 0.23 -0.04 1.64 1.58 1weyA9 LEU 72 HG -0.39 0.03 0.05 -0.04 1.64 1.29 1weyA9 LEU 72 HD13 -1.27 -0.01 -0.10 -0.04 0.93 -0.49 1weyA9 LEU 72 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.72 1weyA9 GLY 73 H -0.02 0.28 -0.96 -0.55 8.43 7.17 1weyA9 GLY 73 HA2 0.01 0.00 0.22 -0.51 4.01 3.73 1weyA9 GLY 73 HA3 0.00 0.19 0.80 -0.51 4.01 4.49 1weyA9 LYS 74 H 0.09 0.45 -0.40 -0.55 8.42 8.00 1weyA9 LYS 74 HA 0.09 0.13 0.78 -0.75 4.32 4.56 1weyA9 LYS 74 HB2 0.24 0.05 0.08 -0.04 1.87 2.20 1weyA9 LYS 74 HB3 0.15 -0.01 -0.03 -0.04 1.79 1.87 1weyA9 LYS 74 HG2 0.09 0.00 -0.21 -0.04 1.46 1.29 1weyA9 LYS 74 HG3 0.14 -0.08 -0.05 -0.04 1.46 1.43 1weyA9 LYS 74 HD2 0.09 0.04 -0.01 -0.04 1.69 1.76 1weyA9 LYS 74 HD3 0.07 0.02 -0.07 -0.04 1.68 1.66 1weyA9 LYS 74 HE2 0.10 -0.06 -0.09 -0.04 2.99 2.89 1weyA9 LYS 74 HE3 0.12 -0.12 -0.30 -0.04 2.99 2.66 1weyA9 GLU 75 H 0.09 0.11 0.15 -0.55 8.60 8.40 1weyA9 GLU 75 HA 0.10 0.26 0.52 -0.75 4.29 4.41 1weyA9 GLU 75 HB2 0.04 -0.01 0.10 -0.04 2.09 2.18 1weyA9 GLU 75 HB3 0.06 -0.10 0.18 -0.04 1.99 2.09 1weyA9 GLU 75 HG2 0.04 0.05 -0.40 -0.04 2.34 1.98 1weyA9 GLU 75 HG3 0.00 0.21 0.11 -0.04 2.34 2.63 1weyA9 MET 76 H 0.13 0.49 0.23 -0.55 8.47 8.77 1weyA9 MET 76 HA 0.13 0.13 0.92 -0.75 4.52 4.94 1weyA9 MET 76 HB2 0.09 -0.15 0.10 -0.04 2.15 2.15 1weyA9 MET 76 HB3 0.13 0.14 0.18 -0.04 2.03 2.44 1weyA9 MET 76 HG2 0.14 -0.06 -0.35 -0.04 2.63 2.32 1weyA9 MET 76 HG3 0.16 0.05 -0.02 -0.04 2.56 2.70 1weyA9 MET 76 HE3 -0.03 -0.02 0.05 -0.04 2.10 2.06 1weyA9 LYS 77 H 0.16 0.68 0.35 -0.55 8.42 9.06 1weyA9 LYS 77 HA 0.27 0.15 0.89 -0.75 4.32 4.87 1weyA9 LYS 77 HB2 0.20 0.09 0.14 -0.04 1.87 2.26 1weyA9 LYS 77 HB3 0.27 -0.02 0.04 -0.04 1.79 2.04 1weyA9 LYS 77 HG2 0.08 -0.03 0.06 -0.04 1.46 1.54 1weyA9 LYS 77 HG3 0.07 0.06 -0.15 -0.04 1.46 1.40 1weyA9 LYS 77 HD2 0.29 -0.01 -0.02 -0.04 1.69 1.91 1weyA9 LYS 77 HD3 0.15 -0.01 -0.01 -0.04 1.68 1.76 1weyA9 LYS 77 HE2 0.09 0.03 -0.09 -0.04 2.99 2.98 1weyA9 LYS 77 HE3 0.13 0.03 -0.04 -0.04 2.99 3.07 1weyA9 LEU 78 H -0.01 0.23 0.20 -0.55 8.37 8.26 1weyA9 LEU 78 HA 0.02 0.21 0.75 -0.75 4.35 4.57 1weyA9 LEU 78 HB2 -0.56 -0.04 -0.04 -0.04 1.64 0.96 1weyA9 LEU 78 HB3 -0.36 0.01 -0.11 -0.04 1.64 1.14 1weyA9 LEU 78 HG 0.08 0.20 0.13 -0.04 1.64 2.02 1weyA9 LEU 78 HD13 0.04 0.05 -0.08 -0.04 0.93 0.90 1weyA9 LEU 78 HD23 0.09 -0.00 -0.12 -0.04 0.89 0.81 1weyA9 TYR 79 H 0.08 0.54 0.22 -0.55 8.29 8.59 1weyA9 TYR 79 HA -0.09 0.20 0.96 -0.75 4.56 4.88 1weyA9 TYR 79 HB2 -0.02 0.01 0.06 -0.04 3.06 3.07 1weyA9 TYR 79 HB3 0.01 0.00 -0.01 -0.04 2.98 2.95 1weyA9 TYR 79 HD2 0.02 0.06 -0.07 -0.04 7.15 7.12 1weyA9 TYR 79 HE2 0.06 -0.00 -0.05 -0.04 6.85 6.82 1weyA9 PHE 80 H 0.21 0.20 0.13 -0.55 8.34 8.32 1weyA9 PHE 80 HA -0.01 0.18 0.69 -0.75 4.62 4.72 1weyA9 PHE 80 HB2 0.00 0.03 0.22 -0.04 3.15 3.36 1weyA9 PHE 80 HB3 -0.01 -0.08 0.13 -0.04 3.06 3.06 1weyA9 PHE 80 HD2 -0.06 -0.01 0.04 -0.04 7.28 7.22 1weyA9 PHE 80 HE2 -0.10 0.01 -0.06 -0.04 7.38 7.18 1weyA9 PHE 80 HZ -0.10 0.00 -0.05 -0.04 7.32 7.13 1weyA9 ALA 81 H 0.07 0.31 0.15 -0.55 8.40 8.39 1weyA9 ALA 81 HA 0.06 0.05 0.16 -0.75 4.34 3.85 1weyA9 ALA 81 HB3 0.06 0.01 -0.27 -0.04 1.41 1.17 1weyA9 GLN 82 H 0.16 -0.03 -0.71 -0.55 8.47 7.35 1weyA9 GLN 82 HA 0.06 -0.05 0.31 -0.75 4.36 3.92 1weyA9 GLN 82 HB2 0.05 -0.10 0.09 -0.04 2.15 2.15 1weyA9 GLN 82 HB3 0.06 -0.06 0.08 -0.04 2.02 2.06 1weyA9 GLN 82 HG2 -0.03 -0.06 -0.03 -0.04 2.40 2.25 1weyA9 GLN 82 HG3 0.04 0.40 -0.29 -0.04 2.39 2.50 1weyA9 GLN 82 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 1weyA9 GLN 82 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1weyA9 THR 83 H 0.08 0.16 -0.09 -0.55 8.28 7.88 1weyA9 THR 83 HA 0.03 -0.06 0.30 -0.75 4.39 3.91 1weyA9 THR 83 HB -0.00 -0.15 0.12 -0.04 4.32 4.25 1weyA9 THR 83 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 1weyA9 LEU 84 H -0.02 0.06 0.12 -0.55 8.37 7.97 1weyA9 LEU 84 HA -0.15 -0.04 0.43 -0.75 4.35 3.84 1weyA9 LEU 84 HB2 -0.11 0.10 0.03 -0.04 1.64 1.63 1weyA9 LEU 84 HB3 -0.08 -0.04 0.13 -0.04 1.64 1.62 1weyA9 LEU 84 HG -0.03 0.02 0.15 -0.04 1.64 1.73 1weyA9 LEU 84 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 1weyA9 LEU 84 HD23 -0.03 -0.01 0.09 -0.04 0.89 0.90 1weyA9 HIS 85 H -0.33 0.03 0.25 -0.55 8.41 7.81 1weyA9 HIS 85 HA -0.01 0.15 0.53 -0.75 4.63 4.54 1weyA9 HIS 85 HB2 -0.01 -0.04 0.04 -0.04 3.26 3.21 1weyA9 HIS 85 HB3 -0.01 0.08 0.11 -0.04 3.20 3.34 1weyA9 HIS 85 HD2 -0.03 0.02 0.04 -0.04 6.97 6.96 1weyA9 HIS 85 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 1weyA9 ILE 86 H 0.12 0.15 0.09 -0.55 8.25 8.06 1weyA9 ILE 86 HA 0.07 0.20 0.85 -0.75 4.18 4.54 1weyA9 ILE 86 HB 0.04 -0.03 0.21 -0.04 1.89 2.07 1weyA9 ILE 86 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1weyA9 ILE 86 HG13 0.02 0.05 -0.21 -0.04 1.21 1.04 1weyA9 ILE 86 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 1weyA9 ILE 86 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1weyA9 GLY 87 H 0.20 0.29 -0.02 -0.55 8.43 8.35 1weyA9 GLY 87 HA2 0.02 0.11 0.93 -0.51 4.01 4.56 1weyA9 GLY 87 HA3 0.06 0.03 0.26 -0.51 4.01 3.86 1weyA9 SER 88 H 0.01 0.08 0.14 -0.55 8.46 8.14 1weyA9 SER 88 HA 0.02 -0.01 0.33 -0.75 4.49 4.08 1weyA9 SER 88 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 1weyA9 SER 88 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 1weyA9 SER 89 H 0.04 0.02 0.18 -0.55 8.46 8.15 1weyA9 SER 89 HA 0.11 0.21 0.75 -0.75 4.49 4.80 1weyA9 SER 89 HB2 0.05 0.01 0.11 -0.04 3.95 4.07 1weyA9 SER 89 HB3 0.05 -0.02 0.05 -0.04 3.93 3.96 1weyA9 HIS 90 H 0.23 0.25 0.23 -0.55 8.41 8.57 1weyA9 HIS 90 HA 0.00 0.10 0.56 -0.75 4.63 4.55 1weyA9 HIS 90 HB2 0.00 -0.00 0.15 -0.04 3.26 3.37 1weyA9 HIS 90 HB3 0.00 0.08 -0.30 -0.04 3.20 2.95 1weyA9 HIS 90 HD2 0.00 0.04 -0.06 -0.04 6.97 6.90 1weyA9 HIS 90 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 1weyA9 LEU 91 H -0.03 0.26 0.20 -0.55 8.37 8.25 1weyA9 LEU 91 HA -0.31 0.13 0.59 -0.75 4.35 4.00 1weyA9 LEU 91 HB2 -0.06 -0.07 -0.24 -0.04 1.64 1.23 1weyA9 LEU 91 HB3 -0.06 0.07 -0.02 -0.04 1.64 1.58 1weyA9 LEU 91 HG -0.12 0.10 0.21 -0.04 1.64 1.79 1weyA9 LEU 91 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1weyA9 LEU 91 HD23 -0.05 -0.02 0.08 -0.04 0.89 0.85 1weyA9 ALA 92 H -0.09 0.20 0.17 -0.55 8.40 8.13 1weyA9 ALA 92 HA -0.03 0.19 0.95 -0.75 4.34 4.70 1weyA9 ALA 92 HB3 -0.04 0.00 0.00 -0.04 1.41 1.34 1weyA9 PRO 93 HA -0.01 0.04 0.44 -0.51 4.44 4.40 1weyA9 PRO 93 HB2 -0.01 0.15 0.07 -0.04 2.28 2.46 1weyA9 PRO 93 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.06 1weyA9 PRO 93 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 1weyA9 PRO 93 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 1weyA9 PRO 93 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 1weyA9 PRO 93 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1weyA9 PRO 94 HA -0.01 0.09 0.46 -0.51 4.44 4.47 1weyA9 PRO 94 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.26 1weyA9 PRO 94 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 1weyA9 PRO 94 HG2 -0.01 0.02 0.04 -0.04 2.03 2.05 1weyA9 PRO 94 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1weyA9 PRO 94 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1weyA9 PRO 94 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 1weyA9 ASN 95 H -0.01 0.23 0.22 -0.55 8.53 8.43 1weyA9 ASN 95 HA -0.00 0.05 0.49 -0.75 4.76 4.54 1weyA9 ASN 95 HB2 -0.00 -0.01 -0.20 -0.04 2.88 2.63 1weyA9 ASN 95 HB3 -0.00 0.05 -0.03 -0.04 2.79 2.77 1weyA9 ASN 95 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.88 1weyA9 ASN 95 HD22 -0.00 -0.06 -0.03 -0.04 7.74 7.61 1weyA9 PRO 96 HA -0.00 0.09 0.39 -0.51 4.44 4.41 1weyA9 PRO 96 HB2 -0.00 -0.12 0.09 -0.04 2.28 2.21 1weyA9 PRO 96 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 1weyA9 PRO 96 HG2 -0.00 -0.05 -0.07 -0.04 2.03 1.86 1weyA9 PRO 96 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1weyA9 PRO 96 HD2 -0.00 0.14 0.17 -0.04 3.68 3.95 1weyA9 PRO 96 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 1weyA9 ASP 97 H -0.00 0.07 0.10 -0.55 8.40 8.02 1weyA9 ASP 97 HA -0.00 0.11 0.41 -0.75 4.63 4.39 1weyA9 ASP 97 HB2 -0.00 -0.10 0.16 -0.04 2.71 2.72 1weyA9 ASP 97 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 1weyA9 LYS 98 H -0.00 0.04 -0.14 -0.55 8.42 7.76 1weyA9 LYS 98 HA -0.00 0.11 0.34 -0.75 4.32 4.01 1weyA9 LYS 98 HB2 -0.00 0.04 -0.44 -0.04 1.87 1.43 1weyA9 LYS 98 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 1weyA9 LYS 98 HG2 -0.00 -0.03 -0.10 -0.04 1.46 1.29 1weyA9 LYS 98 HG3 -0.00 0.04 0.07 -0.04 1.46 1.53 1weyA9 LYS 98 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1weyA9 LYS 98 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1weyA9 LYS 98 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.90 1weyA9 LYS 98 HE3 -0.00 0.09 0.06 -0.04 2.99 3.09 1weyA9 SER 99 H -0.00 0.18 -0.02 -0.55 8.46 8.07 1weyA9 SER 99 HA -0.00 0.04 0.45 -0.75 4.49 4.22 1weyA9 SER 99 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 1weyA9 SER 99 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 1weyA9 GLY 100 H -0.00 0.34 0.38 -0.55 8.43 8.61 1weyA9 GLY 100 HA2 -0.00 0.04 0.45 -0.51 4.01 3.98 1weyA9 GLY 100 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 1weyA9 PRO 101 HA -0.00 0.06 0.46 -0.51 4.44 4.44 1weyA9 PRO 101 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.20 1weyA9 PRO 101 HB3 -0.00 0.02 0.09 -0.04 2.02 2.10 1weyA9 PRO 101 HG2 -0.00 0.02 0.02 -0.04 2.03 2.02 1weyA9 PRO 101 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1weyA9 PRO 101 HD2 -0.00 0.12 0.18 -0.04 3.68 3.94 1weyA9 PRO 101 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 1weyA9 SER 102 H -0.00 0.15 0.16 -0.55 8.46 8.23 1weyA9 SER 102 HA -0.00 0.16 0.98 -0.75 4.49 4.88 1weyA9 SER 102 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 1weyA9 SER 102 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1weyA9 SER 103 H -0.00 0.14 0.09 -0.55 8.46 8.14 1weyA9 SER 103 HA -0.00 0.14 0.55 -0.75 4.49 4.43 1weyA9 SER 103 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 1weyA9 SER 103 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 1weyA9 GLY 104 H -0.00 0.13 0.06 -0.55 8.43 8.07 1weyA9 GLY 104 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 1weyA9 GLY 104 HA3 -0.00 0.15 0.33 -0.51 4.01 3.98