============================================================================= 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 12.023 -6.630 5.290 -99.200 -91.000 PHE 27 1.000 4.925 -7.564 0.990 -99.200 -91.000 PHE 31 1.000 0.697 -6.465 -0.668 -99.200 -91.000 TYR 34 0.840 -4.951 -8.280 -4.693 -99.200 -91.000 PHE 40 1.000 4.154 -3.814 -4.292 -99.200 -91.000 TYR 42 0.840 9.657 -4.690 -0.113 -99.200 -91.000 PHE 43 1.000 9.391 2.521 5.075 -99.200 -91.000 PHE 46 1.000 12.156 2.959 11.395 -99.200 -91.000 PHE 53 1.000 -2.713 -1.311 -2.793 -99.200 -91.000 HIS 67 0.900 -4.288 -7.363 8.951 -99.200 -91.000 PHE 71 1.000 4.696 -13.633 2.598 -99.200 -91.000 TYR 79 0.840 -1.112 -1.982 11.790 -99.200 -91.000 PHE 80 1.000 -7.577 0.562 5.231 -99.200 -91.000 HIS 85 0.900 -1.736 9.737 18.641 -99.200 -91.000 HIS 90 0.900 -15.647 7.646 22.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weyA5 GLY 1 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 1weyA5 GLY 1 HA3 0.01 -0.11 0.21 -0.51 4.01 3.62 1weyA5 SER 2 H 0.01 0.07 0.09 -0.55 8.46 8.09 1weyA5 SER 2 HA 0.01 0.19 0.80 -0.75 4.49 4.73 1weyA5 SER 2 HB2 0.01 -0.01 0.01 -0.04 3.95 3.92 1weyA5 SER 2 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.86 1weyA5 SER 3 H 0.01 0.20 0.13 -0.55 8.46 8.26 1weyA5 SER 3 HA 0.01 0.14 0.76 -0.75 4.49 4.65 1weyA5 SER 3 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 1weyA5 SER 3 HB3 0.01 0.11 -0.24 -0.04 3.93 3.76 1weyA5 GLY 4 H 0.02 0.22 0.10 -0.55 8.43 8.22 1weyA5 GLY 4 HA2 0.03 0.08 0.90 -0.51 4.01 4.51 1weyA5 GLY 4 HA3 0.03 0.07 0.28 -0.51 4.01 3.88 1weyA5 SER 5 H 0.04 0.01 0.11 -0.55 8.46 8.08 1weyA5 SER 5 HA 0.02 0.23 0.84 -0.75 4.49 4.83 1weyA5 SER 5 HB2 0.03 0.00 -0.09 -0.04 3.95 3.84 1weyA5 SER 5 HB3 0.02 -0.00 -0.10 -0.04 3.93 3.81 1weyA5 SER 6 H 0.06 0.11 0.04 -0.55 8.46 8.12 1weyA5 SER 6 HA 0.07 0.29 0.88 -0.75 4.49 4.97 1weyA5 SER 6 HB2 0.12 -0.05 -0.04 -0.04 3.95 3.94 1weyA5 SER 6 HB3 0.02 0.04 -0.34 -0.04 3.93 3.60 1weyA5 GLY 7 H 0.09 0.26 -0.09 -0.55 8.43 8.15 1weyA5 GLY 7 HA2 0.16 0.27 1.00 -0.51 4.01 4.94 1weyA5 GLY 7 HA3 0.07 0.01 0.29 -0.51 4.01 3.87 1weyA5 LEU 8 H 0.05 0.21 0.13 -0.55 8.37 8.21 1weyA5 LEU 8 HA -0.05 0.12 0.88 -0.75 4.35 4.55 1weyA5 LEU 8 HB2 0.20 0.09 0.08 -0.04 1.64 1.96 1weyA5 LEU 8 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.54 1weyA5 LEU 8 HG -0.24 0.08 -0.22 -0.04 1.64 1.21 1weyA5 LEU 8 HD13 -0.29 -0.01 -0.01 -0.04 0.93 0.58 1weyA5 LEU 8 HD23 -0.63 0.04 -0.08 -0.04 0.89 0.18 1weyA5 ILE 9 H 0.02 0.75 0.26 -0.55 8.25 8.72 1weyA5 ILE 9 HA 0.03 0.20 0.85 -0.75 4.18 4.51 1weyA5 ILE 9 HB 0.11 -0.03 0.15 -0.04 1.89 2.07 1weyA5 ILE 9 HG12 0.03 -0.09 -0.14 -0.04 1.49 1.25 1weyA5 ILE 9 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.10 1weyA5 ILE 9 HG23 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1weyA5 ILE 9 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 1weyA5 ALA 10 H 0.06 0.79 0.37 -0.55 8.40 9.07 1weyA5 ALA 10 HA 0.11 0.20 0.91 -0.75 4.34 4.81 1weyA5 ALA 10 HB3 0.27 0.01 0.09 -0.04 1.41 1.74 1weyA5 CYS 11 H 0.16 0.47 0.13 -0.55 8.50 8.72 1weyA5 CYS 11 HA 0.15 0.23 1.01 -0.75 4.58 5.22 1weyA5 CYS 11 HB2 0.23 -0.03 0.02 -0.04 2.97 3.14 1weyA5 CYS 11 HB3 0.18 -0.10 0.19 -0.04 2.97 3.20 1weyA5 VAL 12 H 0.15 0.27 0.11 -0.55 8.24 8.22 1weyA5 VAL 12 HA 0.13 0.11 0.75 -0.75 4.13 4.36 1weyA5 VAL 12 HB 0.09 0.01 -0.10 -0.04 2.12 2.07 1weyA5 VAL 12 HG13 -0.03 -0.04 0.02 -0.04 0.97 0.87 1weyA5 VAL 12 HG23 -0.21 0.02 -0.12 -0.04 0.95 0.60 1weyA5 ALA 13 H 0.16 0.20 0.12 -0.55 8.40 8.33 1weyA5 ALA 13 HA 0.14 0.21 0.72 -0.75 4.34 4.65 1weyA5 ALA 13 HB3 0.11 0.04 0.04 -0.04 1.41 1.57 1weyA5 ASN 14 H 0.21 0.05 -0.08 -0.55 8.53 8.16 1weyA5 ASN 14 HA 0.15 0.17 0.69 -0.75 4.76 5.01 1weyA5 ASN 14 HB2 0.30 0.10 0.11 -0.04 2.88 3.35 1weyA5 ASN 14 HB3 0.24 -0.16 0.08 -0.04 2.79 2.91 1weyA5 ASN 14 HD21 0.23 0.04 -0.01 -0.04 7.03 7.26 1weyA5 ASN 14 HD22 0.08 0.11 0.01 -0.04 7.74 7.90 1weyA5 ASP 15 H 0.13 0.35 0.16 -0.55 8.40 8.49 1weyA5 ASP 15 HA 0.25 0.12 0.31 -0.75 4.63 4.55 1weyA5 ASP 15 HB2 -0.05 0.04 0.09 -0.04 2.71 2.75 1weyA5 ASP 15 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 1weyA5 ASP 16 H 0.15 0.04 -0.67 -0.55 8.40 7.38 1weyA5 ASP 16 HA 0.09 0.15 0.42 -0.75 4.63 4.54 1weyA5 ASP 16 HB2 0.10 0.04 -0.08 -0.04 2.71 2.74 1weyA5 ASP 16 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 1weyA5 VAL 17 H 0.19 0.52 -0.37 -0.55 8.24 8.02 1weyA5 VAL 17 HA 0.01 -0.03 0.30 -0.75 4.13 3.66 1weyA5 VAL 17 HB -0.15 0.21 0.02 -0.04 2.12 2.16 1weyA5 VAL 17 HG13 -0.46 -0.01 -0.09 -0.04 0.97 0.37 1weyA5 VAL 17 HG23 0.22 -0.01 -0.06 -0.04 0.95 1.06 1weyA5 PHE 18 H 0.30 0.24 -0.63 -0.55 8.34 7.69 1weyA5 PHE 18 HA -0.27 0.14 0.58 -0.75 4.62 4.31 1weyA5 PHE 18 HB2 -0.04 0.16 0.11 -0.04 3.15 3.33 1weyA5 PHE 18 HB3 -0.07 -0.03 0.12 -0.04 3.06 3.04 1weyA5 PHE 18 HD2 0.02 -0.04 -0.10 -0.04 7.28 7.12 1weyA5 PHE 18 HE2 0.09 0.02 -0.22 -0.04 7.38 7.23 1weyA5 PHE 18 HZ 0.06 0.10 -0.14 -0.04 7.32 7.29 1weyA5 SER 19 H -0.11 0.30 -0.72 -0.55 8.46 7.38 1weyA5 SER 19 HA -0.04 0.21 0.78 -0.75 4.49 4.69 1weyA5 SER 19 HB2 0.00 0.20 -0.03 -0.04 3.95 4.09 1weyA5 SER 19 HB3 -0.02 -0.27 0.07 -0.04 3.93 3.67 1weyA5 GLU 20 H -0.05 0.21 0.13 -0.55 8.60 8.35 1weyA5 GLU 20 HA -0.08 0.17 0.60 -0.75 4.29 4.22 1weyA5 GLU 20 HB2 -0.04 0.00 0.06 -0.04 2.09 2.08 1weyA5 GLU 20 HB3 -0.04 0.06 0.10 -0.04 1.99 2.07 1weyA5 GLU 20 HG2 -0.08 0.03 -0.06 -0.04 2.34 2.19 1weyA5 GLU 20 HG3 -0.06 -0.02 -0.01 -0.04 2.34 2.22 1weyA5 SER 21 H -0.03 -0.01 -0.20 -0.55 8.46 7.67 1weyA5 SER 21 HA -0.01 0.11 0.35 -0.75 4.49 4.17 1weyA5 SER 21 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 1weyA5 SER 21 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 1weyA5 GLU 22 H -0.01 -0.08 -0.05 -0.55 8.60 7.92 1weyA5 GLU 22 HA -0.01 0.17 0.40 -0.75 4.29 4.11 1weyA5 GLU 22 HB2 -0.00 -0.06 -0.32 -0.04 2.09 1.67 1weyA5 GLU 22 HB3 0.00 -0.01 -0.10 -0.04 1.99 1.84 1weyA5 GLU 22 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1weyA5 GLU 22 HG3 -0.01 0.07 0.27 -0.04 2.34 2.63 1weyA5 THR 23 H 0.02 0.08 0.11 -0.55 8.28 7.94 1weyA5 THR 23 HA 0.07 0.09 0.33 -0.75 4.39 4.12 1weyA5 THR 23 HB 0.05 0.21 -0.03 -0.04 4.32 4.51 1weyA5 THR 23 HG23 0.16 -0.01 -0.18 -0.04 1.22 1.15 1weyA5 ARG 24 H -0.01 0.07 -0.34 -0.55 8.46 7.62 1weyA5 ARG 24 HA -0.00 0.09 0.46 -0.75 4.34 4.14 1weyA5 ARG 24 HB2 -0.20 0.25 0.20 -0.04 1.90 2.11 1weyA5 ARG 24 HB3 -0.10 -0.06 0.06 -0.04 1.80 1.66 1weyA5 ARG 24 HG2 -0.06 -0.13 -0.06 -0.04 1.67 1.38 1weyA5 ARG 24 HG3 -0.64 0.08 0.05 -0.04 1.67 1.11 1weyA5 ARG 24 HD2 -0.16 0.03 -0.05 -0.04 3.22 3.00 1weyA5 ARG 24 HD3 -0.12 -0.04 -0.11 -0.04 3.22 2.91 1weyA5 ALA 25 H 0.01 0.27 -0.19 -0.55 8.40 7.94 1weyA5 ALA 25 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 1weyA5 ALA 25 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1weyA5 LYS 26 H 0.11 0.35 -0.35 -0.55 8.42 7.97 1weyA5 LYS 26 HA 0.09 0.03 0.38 -0.75 4.32 4.07 1weyA5 LYS 26 HB2 0.22 0.24 0.14 -0.04 1.87 2.43 1weyA5 LYS 26 HB3 0.10 -0.02 0.02 -0.04 1.79 1.85 1weyA5 LYS 26 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 1weyA5 LYS 26 HG3 0.04 -0.02 -0.04 -0.04 1.46 1.40 1weyA5 LYS 26 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 1weyA5 LYS 26 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.58 1weyA5 LYS 26 HE2 -0.00 0.04 -0.11 -0.04 2.99 2.88 1weyA5 LYS 26 HE3 0.02 -0.10 -0.39 -0.04 2.99 2.47 1weyA5 PHE 27 H 0.35 0.37 -0.30 -0.55 8.34 8.20 1weyA5 PHE 27 HA 0.16 0.10 0.58 -0.75 4.62 4.71 1weyA5 PHE 27 HB2 -0.12 -0.05 0.06 -0.04 3.15 2.99 1weyA5 PHE 27 HB3 0.09 0.15 0.20 -0.04 3.06 3.46 1weyA5 PHE 27 HD2 -0.19 0.01 -0.20 -0.04 7.28 6.86 1weyA5 PHE 27 HE2 -0.05 -0.03 -0.12 -0.04 7.38 7.14 1weyA5 PHE 27 HZ -0.18 0.02 -0.05 -0.04 7.32 7.07 1weyA5 GLU 28 H 0.24 0.52 0.04 -0.55 8.60 8.86 1weyA5 GLU 28 HA 0.05 0.05 0.46 -0.75 4.29 4.09 1weyA5 GLU 28 HB2 -0.09 0.08 0.15 -0.04 2.09 2.19 1weyA5 GLU 28 HB3 -0.28 0.02 0.01 -0.04 1.99 1.69 1weyA5 GLU 28 HG2 -2.73 -0.01 -0.00 -0.04 2.34 -0.44 1weyA5 GLU 28 HG3 -0.46 -0.01 -0.02 -0.04 2.34 1.81 1weyA5 SER 29 H 0.01 0.60 0.09 -0.55 8.46 8.62 1weyA5 SER 29 HA -0.03 -0.03 0.30 -0.75 4.49 3.97 1weyA5 SER 29 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 1weyA5 SER 29 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 1weyA5 LEU 30 H -0.04 0.18 -0.86 -0.55 8.37 7.10 1weyA5 LEU 30 HA -0.22 0.00 0.30 -0.75 4.35 3.68 1weyA5 LEU 30 HB2 -0.51 0.28 0.08 -0.04 1.64 1.45 1weyA5 LEU 30 HB3 -0.54 -0.02 -0.04 -0.04 1.64 1.00 1weyA5 LEU 30 HG 0.00 0.22 0.11 -0.04 1.64 1.94 1weyA5 LEU 30 HD13 0.05 -0.03 0.07 -0.04 0.93 0.98 1weyA5 LEU 30 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 1weyA5 PHE 31 H 0.12 0.48 -0.08 -0.55 8.34 8.31 1weyA5 PHE 31 HA 0.30 0.07 0.60 -0.75 4.62 4.83 1weyA5 PHE 31 HB2 0.35 0.00 0.09 -0.04 3.15 3.56 1weyA5 PHE 31 HB3 0.06 -0.08 -0.03 -0.04 3.06 2.97 1weyA5 PHE 31 HD2 0.15 0.04 0.10 -0.04 7.28 7.53 1weyA5 PHE 31 HE2 -1.16 -0.00 -0.05 -0.04 7.38 6.12 1weyA5 PHE 31 HZ -0.44 -0.05 -0.03 -0.04 7.32 6.75 1weyA5 ARG 32 H 0.34 0.49 -0.01 -0.55 8.46 8.74 1weyA5 ARG 32 HA 0.17 0.23 0.39 -0.75 4.34 4.37 1weyA5 ARG 32 HB2 0.10 -0.05 -0.13 -0.04 1.90 1.78 1weyA5 ARG 32 HB3 0.02 0.01 -0.09 -0.04 1.80 1.69 1weyA5 ARG 32 HG2 0.17 0.05 0.09 -0.04 1.67 1.95 1weyA5 ARG 32 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 1weyA5 ARG 32 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.03 1weyA5 ARG 32 HD3 0.06 0.05 -0.04 -0.04 3.22 3.25 1weyA5 THR 33 H -0.15 0.64 -0.34 -0.55 8.28 7.88 1weyA5 THR 33 HA -0.10 -0.08 0.24 -0.75 4.39 3.69 1weyA5 THR 33 HB -0.27 0.19 0.06 -0.04 4.32 4.26 1weyA5 THR 33 HG23 -1.07 -0.02 -0.16 -0.04 1.22 -0.07 1weyA5 TYR 34 H -0.32 0.54 -0.69 -0.55 8.29 7.27 1weyA5 TYR 34 HA 0.06 0.04 0.66 -0.75 4.56 4.57 1weyA5 TYR 34 HB2 0.19 -0.12 0.18 -0.04 3.06 3.27 1weyA5 TYR 34 HB3 0.09 -0.15 0.05 -0.04 2.98 2.92 1weyA5 TYR 34 HD2 0.14 -0.06 0.02 -0.04 7.15 7.21 1weyA5 TYR 34 HE2 -0.07 -0.08 -0.05 -0.04 6.85 6.60 1weyA5 ASP 35 H 0.30 0.25 0.12 -0.55 8.40 8.53 1weyA5 ASP 35 HA 0.13 0.14 0.92 -0.75 4.63 5.06 1weyA5 ASP 35 HB2 0.31 -0.02 0.06 -0.04 2.71 3.02 1weyA5 ASP 35 HB3 0.08 -0.01 -0.08 -0.04 2.70 2.65 1weyA5 LYS 36 H 0.07 0.09 0.19 -0.55 8.42 8.20 1weyA5 LYS 36 HA 0.06 0.26 0.75 -0.75 4.32 4.63 1weyA5 LYS 36 HB2 0.04 -0.05 0.09 -0.04 1.87 1.91 1weyA5 LYS 36 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 1weyA5 LYS 36 HG2 0.04 0.15 -0.17 -0.04 1.46 1.44 1weyA5 LYS 36 HG3 0.04 0.00 -0.00 -0.04 1.46 1.46 1weyA5 LYS 36 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1weyA5 LYS 36 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.63 1weyA5 LYS 36 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 1weyA5 LYS 36 HE3 0.02 0.07 -0.08 -0.04 2.99 2.95 1weyA5 ASP 37 H 0.04 -0.02 0.01 -0.55 8.40 7.88 1weyA5 ASP 37 HA 0.02 0.23 0.63 -0.75 4.63 4.75 1weyA5 ASP 37 HB2 0.03 -0.08 0.11 -0.04 2.71 2.73 1weyA5 ASP 37 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 1weyA5 THR 38 H -0.00 0.17 -0.91 -0.55 8.28 6.98 1weyA5 THR 38 HA -0.29 0.26 0.73 -0.75 4.39 4.33 1weyA5 THR 38 HB -0.77 -0.01 -0.21 -0.04 4.32 3.28 1weyA5 THR 38 HG23 -0.85 -0.05 -0.14 -0.04 1.22 0.14 1weyA5 THR 39 H -0.30 0.53 0.30 -0.55 8.28 8.25 1weyA5 THR 39 HA 0.03 0.13 0.83 -0.75 4.39 4.63 1weyA5 THR 39 HB -0.03 0.02 0.02 -0.04 4.32 4.29 1weyA5 THR 39 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.10 1weyA5 PHE 40 H 0.29 0.19 0.20 -0.55 8.34 8.46 1weyA5 PHE 40 HA -0.21 0.27 1.03 -0.75 4.62 4.95 1weyA5 PHE 40 HB2 -0.01 -0.02 0.05 -0.04 3.15 3.14 1weyA5 PHE 40 HB3 -0.31 -0.02 -0.06 -0.04 3.06 2.62 1weyA5 PHE 40 HD2 -0.10 -0.01 -0.05 -0.04 7.28 7.09 1weyA5 PHE 40 HE2 -0.14 0.13 -0.02 -0.04 7.38 7.30 1weyA5 PHE 40 HZ 0.01 -0.07 -0.05 -0.04 7.32 7.17 1weyA5 GLN 41 H -0.15 0.46 0.15 -0.55 8.47 8.38 1weyA5 GLN 41 HA -0.07 0.16 0.96 -0.75 4.36 4.65 1weyA5 GLN 41 HB2 -0.07 0.04 -0.09 -0.04 2.15 2.00 1weyA5 GLN 41 HB3 -0.03 -0.14 0.21 -0.04 2.02 2.01 1weyA5 GLN 41 HG2 -0.61 -0.04 -0.13 -0.04 2.40 1.58 1weyA5 GLN 41 HG3 -0.22 0.05 0.04 -0.04 2.39 2.21 1weyA5 GLN 41 HE21 -0.11 -0.03 -0.06 -0.04 6.97 6.73 1weyA5 GLN 41 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 1weyA5 TYR 42 H 0.10 0.19 0.09 -0.55 8.29 8.11 1weyA5 TYR 42 HA 0.03 0.23 0.82 -0.75 4.56 4.89 1weyA5 TYR 42 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 1weyA5 TYR 42 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 1weyA5 TYR 42 HD2 -0.40 0.01 -0.09 -0.04 7.15 6.64 1weyA5 TYR 42 HE2 -0.53 0.01 -0.09 -0.04 6.85 6.20 1weyA5 PHE 43 H 0.49 0.70 0.28 -0.55 8.34 9.26 1weyA5 PHE 43 HA 0.12 0.22 0.92 -0.75 4.62 5.12 1weyA5 PHE 43 HB2 0.20 -0.14 0.23 -0.04 3.15 3.40 1weyA5 PHE 43 HB3 0.18 -0.11 0.07 -0.04 3.06 3.16 1weyA5 PHE 43 HD2 0.15 0.10 -0.19 -0.04 7.28 7.30 1weyA5 PHE 43 HE2 0.05 -0.03 -0.06 -0.04 7.38 7.30 1weyA5 PHE 43 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 1weyA5 LYS 44 H 0.08 0.31 0.02 -0.55 8.42 8.28 1weyA5 LYS 44 HA -0.06 0.11 0.49 -0.75 4.32 4.11 1weyA5 LYS 44 HB2 -0.02 0.02 0.20 -0.04 1.87 2.03 1weyA5 LYS 44 HB3 -0.05 0.05 0.18 -0.04 1.79 1.93 1weyA5 LYS 44 HG2 0.16 -0.07 -0.10 -0.04 1.46 1.41 1weyA5 LYS 44 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1weyA5 LYS 44 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1weyA5 LYS 44 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 1weyA5 LYS 44 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1weyA5 LYS 44 HE3 -0.01 0.01 0.04 -0.04 2.99 2.98 1weyA5 SER 45 H -0.03 0.34 -0.39 -0.55 8.46 7.84 1weyA5 SER 45 HA -0.24 0.16 0.54 -0.75 4.49 4.20 1weyA5 SER 45 HB2 -0.28 0.16 -0.09 -0.04 3.95 3.70 1weyA5 SER 45 HB3 -0.52 -0.10 -0.16 -0.04 3.93 3.11 1weyA5 PHE 46 H -0.01 0.04 0.09 -0.55 8.34 7.90 1weyA5 PHE 46 HA -0.01 0.29 0.89 -0.75 4.62 5.04 1weyA5 PHE 46 HB2 -0.08 -0.06 0.06 -0.04 3.15 3.02 1weyA5 PHE 46 HB3 -0.07 0.06 0.13 -0.04 3.06 3.14 1weyA5 PHE 46 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.20 1weyA5 PHE 46 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 1weyA5 PHE 46 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 1weyA5 LYS 47 H 0.02 0.03 -0.01 -0.55 8.42 7.91 1weyA5 LYS 47 HA 0.11 0.03 0.35 -0.75 4.32 4.06 1weyA5 LYS 47 HB2 0.08 0.06 -0.27 -0.04 1.87 1.70 1weyA5 LYS 47 HB3 0.17 0.14 0.22 -0.04 1.79 2.28 1weyA5 LYS 47 HG2 -0.21 -0.06 -0.04 -0.04 1.46 1.11 1weyA5 LYS 47 HG3 -0.05 0.02 -0.07 -0.04 1.46 1.32 1weyA5 LYS 47 HD2 0.06 0.16 -0.06 -0.04 1.69 1.81 1weyA5 LYS 47 HD3 -0.93 -0.05 -0.04 -0.04 1.68 0.62 1weyA5 LYS 47 HE2 -0.24 -0.10 -0.07 -0.04 2.99 2.54 1weyA5 LYS 47 HE3 -0.22 0.01 -0.04 -0.04 2.99 2.70 1weyA5 ARG 48 H 0.35 -0.04 -0.20 -0.55 8.46 8.02 1weyA5 ARG 48 HA 0.15 0.28 0.96 -0.75 4.34 4.97 1weyA5 ARG 48 HB2 -0.13 -0.13 -0.02 -0.04 1.90 1.58 1weyA5 ARG 48 HB3 -0.15 -0.04 -0.06 -0.04 1.80 1.50 1weyA5 ARG 48 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 1weyA5 ARG 48 HG3 0.03 0.30 -0.14 -0.04 1.67 1.81 1weyA5 ARG 48 HD2 -0.43 -0.07 -0.07 -0.04 3.22 2.62 1weyA5 ARG 48 HD3 -0.20 -0.01 -0.07 -0.04 3.22 2.91 1weyA5 VAL 49 H 0.09 0.31 0.14 -0.55 8.24 8.24 1weyA5 VAL 49 HA 0.02 0.30 0.92 -0.75 4.13 4.60 1weyA5 VAL 49 HB -0.01 0.02 0.21 -0.04 2.12 2.29 1weyA5 VAL 49 HG13 -0.68 -0.01 -0.17 -0.04 0.97 0.06 1weyA5 VAL 49 HG23 -0.32 -0.02 -0.31 -0.04 0.95 0.25 1weyA5 ARG 50 H 0.19 0.62 0.26 -0.55 8.46 8.97 1weyA5 ARG 50 HA 0.02 0.23 0.89 -0.75 4.34 4.72 1weyA5 ARG 50 HB2 0.27 -0.01 0.05 -0.04 1.90 2.17 1weyA5 ARG 50 HB3 0.13 -0.01 0.17 -0.04 1.80 2.06 1weyA5 ARG 50 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 1weyA5 ARG 50 HG3 0.06 -0.02 -0.09 -0.04 1.67 1.58 1weyA5 ARG 50 HD2 0.08 0.01 -0.06 -0.04 3.22 3.21 1weyA5 ARG 50 HD3 0.03 -0.02 -0.12 -0.04 3.22 3.07 1weyA5 ILE 51 H -0.11 0.78 0.43 -0.55 8.25 8.80 1weyA5 ILE 51 HA -0.54 0.38 1.16 -0.75 4.18 4.43 1weyA5 ILE 51 HB -0.39 -0.04 0.20 -0.04 1.89 1.62 1weyA5 ILE 51 HG12 -0.74 -0.01 -0.11 -0.04 1.49 0.59 1weyA5 ILE 51 HG13 -0.33 -0.14 -0.46 -0.04 1.21 0.24 1weyA5 ILE 51 HG23 -1.63 0.01 -0.21 -0.04 0.93 -0.94 1weyA5 ILE 51 HD13 -0.72 0.02 0.02 -0.04 0.88 0.17 1weyA5 ASN 52 H -0.31 0.64 0.29 -0.55 8.53 8.60 1weyA5 ASN 52 HA 0.04 0.03 0.81 -0.75 4.76 4.89 1weyA5 ASN 52 HB2 -0.11 0.04 0.18 -0.04 2.88 2.95 1weyA5 ASN 52 HB3 -0.06 0.10 0.04 -0.04 2.79 2.82 1weyA5 ASN 52 HD21 -0.00 0.06 0.04 -0.04 7.03 7.09 1weyA5 ASN 52 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1weyA5 PHE 53 H 0.29 0.65 0.38 -0.55 8.34 9.11 1weyA5 PHE 53 HA -0.06 0.16 0.85 -0.75 4.62 4.83 1weyA5 PHE 53 HB2 -0.02 0.14 0.15 -0.04 3.15 3.38 1weyA5 PHE 53 HB3 -0.00 -0.25 0.21 -0.04 3.06 2.97 1weyA5 PHE 53 HD2 -0.02 0.05 0.04 -0.04 7.28 7.31 1weyA5 PHE 53 HE2 0.04 0.07 -0.07 -0.04 7.38 7.37 1weyA5 PHE 53 HZ 0.22 0.01 -0.11 -0.04 7.32 7.40 1weyA5 SER 54 H 0.19 0.08 0.15 -0.55 8.46 8.33 1weyA5 SER 54 HA 0.06 0.24 0.76 -0.75 4.49 4.79 1weyA5 SER 54 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 1weyA5 SER 54 HB3 0.08 -0.08 0.11 -0.04 3.93 3.99 1weyA5 ASN 55 H 0.14 0.07 0.04 -0.55 8.53 8.23 1weyA5 ASN 55 HA 0.04 0.26 0.56 -0.75 4.76 4.87 1weyA5 ASN 55 HB2 0.02 -0.11 0.07 -0.04 2.88 2.81 1weyA5 ASN 55 HB3 0.03 0.22 0.06 -0.04 2.79 3.06 1weyA5 ASN 55 HD21 0.06 0.03 -0.05 -0.04 7.03 7.04 1weyA5 ASN 55 HD22 0.04 0.18 -0.19 -0.04 7.74 7.73 1weyA5 PRO 56 HA -0.02 0.10 0.40 -0.51 4.44 4.41 1weyA5 PRO 56 HB2 -0.02 0.06 0.06 -0.04 2.28 2.34 1weyA5 PRO 56 HB3 -0.00 0.13 0.09 -0.04 2.02 2.20 1weyA5 PRO 56 HG2 -0.01 0.03 -0.01 -0.04 2.03 2.00 1weyA5 PRO 56 HG3 -0.01 0.11 0.04 -0.04 2.03 2.13 1weyA5 PRO 56 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1weyA5 PRO 56 HD3 0.01 0.19 0.10 -0.04 3.65 3.92 1weyA5 LEU 57 H -0.02 -0.01 -0.69 -0.55 8.37 7.11 1weyA5 LEU 57 HA -0.04 0.18 0.51 -0.75 4.35 4.24 1weyA5 LEU 57 HB2 -0.01 -0.12 0.11 -0.04 1.64 1.59 1weyA5 LEU 57 HB3 -0.03 0.07 0.00 -0.04 1.64 1.65 1weyA5 LEU 57 HG -0.01 -0.04 -0.03 -0.04 1.64 1.52 1weyA5 LEU 57 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1weyA5 LEU 57 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.85 1weyA5 SER 58 H -0.04 0.13 0.02 -0.55 8.46 8.02 1weyA5 SER 58 HA -0.14 0.08 0.35 -0.75 4.49 4.03 1weyA5 SER 58 HB2 0.09 -0.04 0.13 -0.04 3.95 4.08 1weyA5 SER 58 HB3 0.10 0.06 -0.05 -0.04 3.93 4.00 1weyA5 ALA 59 H -0.39 0.18 -0.42 -0.55 8.40 7.22 1weyA5 ALA 59 HA -1.30 0.05 0.21 -0.75 4.34 2.55 1weyA5 ALA 59 HB3 -0.32 0.06 -0.06 -0.04 1.41 1.05 1weyA5 ALA 60 H -0.18 0.51 -0.72 -0.55 8.40 7.45 1weyA5 ALA 60 HA -0.04 0.09 0.63 -0.75 4.34 4.26 1weyA5 ALA 60 HB3 -0.02 0.07 0.13 -0.04 1.41 1.55 1weyA5 ASP 61 H -0.17 0.27 0.11 -0.55 8.40 8.07 1weyA5 ASP 61 HA -0.16 0.01 0.35 -0.75 4.63 4.08 1weyA5 ASP 61 HB2 -0.21 -0.03 0.14 -0.04 2.71 2.56 1weyA5 ASP 61 HB3 -0.47 0.07 -0.05 -0.04 2.70 2.21 1weyA5 ALA 62 H -0.34 0.51 -0.60 -0.55 8.40 7.43 1weyA5 ALA 62 HA -0.35 0.09 0.35 -0.75 4.34 3.67 1weyA5 ALA 62 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 1weyA5 ARG 63 H -0.20 0.38 -0.17 -0.55 8.46 7.91 1weyA5 ARG 63 HA -0.15 -0.03 0.29 -0.75 4.34 3.70 1weyA5 ARG 63 HB2 -0.31 0.13 0.18 -0.04 1.90 1.85 1weyA5 ARG 63 HB3 -0.13 0.01 0.06 -0.04 1.80 1.69 1weyA5 ARG 63 HG2 -0.25 -0.00 -0.08 -0.04 1.67 1.29 1weyA5 ARG 63 HG3 -0.45 -0.07 -0.03 -0.04 1.67 1.07 1weyA5 ARG 63 HD2 -0.68 -0.06 -0.15 -0.04 3.22 2.29 1weyA5 ARG 63 HD3 -0.44 0.03 -0.01 -0.04 3.22 2.75 1weyA5 LEU 64 H -0.10 0.40 -0.15 -0.55 8.37 7.97 1weyA5 LEU 64 HA -0.01 0.03 0.38 -0.75 4.35 4.00 1weyA5 LEU 64 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 1weyA5 LEU 64 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.58 1weyA5 LEU 64 HG -0.07 0.21 -0.06 -0.04 1.64 1.67 1weyA5 LEU 64 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1weyA5 LEU 64 HD23 -0.06 -0.04 -0.01 -0.04 0.89 0.74 1weyA5 ARG 65 H -0.09 0.37 -0.36 -0.55 8.46 7.83 1weyA5 ARG 65 HA -0.00 0.01 0.54 -0.75 4.34 4.13 1weyA5 ARG 65 HB2 -0.06 0.15 0.16 -0.04 1.90 2.11 1weyA5 ARG 65 HB3 0.10 -0.05 0.04 -0.04 1.80 1.85 1weyA5 ARG 65 HG2 0.01 -0.05 0.01 -0.04 1.67 1.59 1weyA5 ARG 65 HG3 -0.06 0.01 0.02 -0.04 1.67 1.61 1weyA5 ARG 65 HD2 0.32 -0.01 -0.01 -0.04 3.22 3.47 1weyA5 ARG 65 HD3 0.14 0.01 0.03 -0.04 3.22 3.36 1weyA5 LEU 66 H -0.04 0.18 -0.61 -0.55 8.37 7.35 1weyA5 LEU 66 HA -0.00 0.13 0.81 -0.75 4.35 4.54 1weyA5 LEU 66 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 1weyA5 LEU 66 HB3 -0.09 -0.12 0.15 -0.04 1.64 1.53 1weyA5 LEU 66 HG -0.14 0.08 -0.25 -0.04 1.64 1.29 1weyA5 LEU 66 HD13 -0.80 -0.05 -0.15 -0.04 0.93 -0.11 1weyA5 LEU 66 HD23 -0.28 0.01 -0.08 -0.04 0.89 0.50 1weyA5 HIS 67 H 0.06 0.06 0.06 -0.55 8.41 8.05 1weyA5 HIS 67 HA -0.03 -0.05 0.15 -0.75 4.63 3.95 1weyA5 HIS 67 HB2 -0.06 0.21 -0.28 -0.04 3.26 3.10 1weyA5 HIS 67 HB3 -0.04 0.04 0.48 -0.04 3.20 3.64 1weyA5 HIS 67 HD2 -0.07 0.03 0.05 -0.04 6.97 6.94 1weyA5 HIS 67 HE1 -0.32 -0.11 0.19 -0.04 7.75 7.46 1weyA5 LYS 68 H -0.48 0.07 0.22 -0.55 8.42 7.68 1weyA5 LYS 68 HA -0.08 0.05 0.33 -0.75 4.32 3.86 1weyA5 LYS 68 HB2 -0.14 0.02 0.08 -0.04 1.87 1.79 1weyA5 LYS 68 HB3 -0.09 -0.04 0.01 -0.04 1.79 1.63 1weyA5 LYS 68 HG2 -0.17 -0.02 0.06 -0.04 1.46 1.28 1weyA5 LYS 68 HG3 -0.50 -0.01 0.14 -0.04 1.46 1.05 1weyA5 LYS 68 HD2 -0.38 -0.01 0.07 -0.04 1.69 1.33 1weyA5 LYS 68 HD3 -0.30 0.05 0.09 -0.04 1.68 1.47 1weyA5 LYS 68 HE2 -0.09 0.02 0.02 -0.04 2.99 2.90 1weyA5 LYS 68 HE3 -0.10 -0.02 0.02 -0.04 2.99 2.86 1weyA5 THR 69 H 0.03 0.10 -0.99 -0.55 8.28 6.87 1weyA5 THR 69 HA 0.03 -0.11 0.24 -0.75 4.39 3.80 1weyA5 THR 69 HB 0.05 -0.04 -0.13 -0.04 4.32 4.16 1weyA5 THR 69 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 1weyA5 GLU 70 H 0.04 0.05 0.11 -0.55 8.60 8.25 1weyA5 GLU 70 HA 0.08 0.05 0.16 -0.75 4.29 3.83 1weyA5 GLU 70 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 1weyA5 GLU 70 HB3 0.03 -0.13 0.03 -0.04 1.99 1.87 1weyA5 GLU 70 HG2 0.04 -0.04 -0.26 -0.04 2.34 2.04 1weyA5 GLU 70 HG3 0.03 0.08 -0.03 -0.04 2.34 2.38 1weyA5 PHE 71 H 0.24 0.53 0.34 -0.55 8.34 8.89 1weyA5 PHE 71 HA 0.04 0.05 0.60 -0.75 4.62 4.55 1weyA5 PHE 71 HB2 0.07 0.08 0.14 -0.04 3.15 3.40 1weyA5 PHE 71 HB3 0.10 0.14 0.30 -0.04 3.06 3.56 1weyA5 PHE 71 HD2 0.08 0.01 -0.01 -0.04 7.28 7.33 1weyA5 PHE 71 HE2 0.11 0.04 -0.20 -0.04 7.38 7.28 1weyA5 PHE 71 HZ 0.17 0.01 -0.14 -0.04 7.32 7.32 1weyA5 LEU 72 H -0.28 0.28 0.21 -0.55 8.37 8.03 1weyA5 LEU 72 HA -0.22 0.05 0.32 -0.75 4.35 3.75 1weyA5 LEU 72 HB2 -0.39 0.15 -0.03 -0.04 1.64 1.33 1weyA5 LEU 72 HB3 -0.22 -0.02 0.18 -0.04 1.64 1.54 1weyA5 LEU 72 HG -1.64 -0.01 -0.16 -0.04 1.64 -0.21 1weyA5 LEU 72 HD13 -0.30 -0.01 -0.06 -0.04 0.93 0.52 1weyA5 LEU 72 HD23 -0.27 0.01 0.03 -0.04 0.89 0.62 1weyA5 GLY 73 H -0.04 0.21 -0.44 -0.55 8.43 7.62 1weyA5 GLY 73 HA2 0.01 0.00 0.19 -0.51 4.01 3.70 1weyA5 GLY 73 HA3 0.00 0.11 0.47 -0.51 4.01 4.08 1weyA5 LYS 74 H 0.08 0.33 -0.84 -0.55 8.42 7.44 1weyA5 LYS 74 HA 0.09 0.12 0.86 -0.75 4.32 4.64 1weyA5 LYS 74 HB2 0.24 0.18 0.05 -0.04 1.87 2.29 1weyA5 LYS 74 HB3 0.18 -0.08 -0.08 -0.04 1.79 1.76 1weyA5 LYS 74 HG2 0.08 0.11 -0.49 -0.04 1.46 1.13 1weyA5 LYS 74 HG3 0.13 -0.10 -0.13 -0.04 1.46 1.32 1weyA5 LYS 74 HD2 0.11 -0.06 -0.18 -0.04 1.69 1.52 1weyA5 LYS 74 HD3 0.09 0.02 0.02 -0.04 1.68 1.77 1weyA5 LYS 74 HE2 0.06 0.05 -0.05 -0.04 2.99 3.01 1weyA5 LYS 74 HE3 0.06 -0.05 -0.03 -0.04 2.99 2.93 1weyA5 GLU 75 H 0.09 0.13 0.08 -0.55 8.60 8.35 1weyA5 GLU 75 HA 0.10 0.20 0.45 -0.75 4.29 4.29 1weyA5 GLU 75 HB2 0.04 -0.03 0.09 -0.04 2.09 2.16 1weyA5 GLU 75 HB3 0.06 -0.08 0.15 -0.04 1.99 2.07 1weyA5 GLU 75 HG2 0.04 0.18 -0.24 -0.04 2.34 2.27 1weyA5 GLU 75 HG3 0.00 0.02 0.07 -0.04 2.34 2.40 1weyA5 MET 76 H 0.13 0.46 0.19 -0.55 8.47 8.71 1weyA5 MET 76 HA 0.13 0.18 0.97 -0.75 4.52 5.05 1weyA5 MET 76 HB2 0.11 -0.14 0.07 -0.04 2.15 2.14 1weyA5 MET 76 HB3 0.13 0.12 0.15 -0.04 2.03 2.39 1weyA5 MET 76 HG2 0.15 -0.01 -0.40 -0.04 2.63 2.32 1weyA5 MET 76 HG3 0.16 -0.02 -0.16 -0.04 2.56 2.50 1weyA5 MET 76 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1weyA5 LYS 77 H 0.15 0.58 0.31 -0.55 8.42 8.90 1weyA5 LYS 77 HA 0.23 0.16 0.86 -0.75 4.32 4.81 1weyA5 LYS 77 HB2 0.18 0.07 0.17 -0.04 1.87 2.24 1weyA5 LYS 77 HB3 0.10 -0.01 0.06 -0.04 1.79 1.90 1weyA5 LYS 77 HG2 0.05 -0.01 0.05 -0.04 1.46 1.50 1weyA5 LYS 77 HG3 0.08 0.04 -0.16 -0.04 1.46 1.38 1weyA5 LYS 77 HD2 0.33 -0.01 0.00 -0.04 1.69 1.97 1weyA5 LYS 77 HD3 0.19 -0.00 -0.00 -0.04 1.68 1.82 1weyA5 LYS 77 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 1weyA5 LYS 77 HE3 0.13 0.03 -0.03 -0.04 2.99 3.09 1weyA5 LEU 78 H -0.17 0.23 0.18 -0.55 8.37 8.07 1weyA5 LEU 78 HA -0.07 0.18 0.68 -0.75 4.35 4.39 1weyA5 LEU 78 HB2 -0.59 -0.05 -0.06 -0.04 1.64 0.90 1weyA5 LEU 78 HB3 -0.42 0.02 -0.11 -0.04 1.64 1.09 1weyA5 LEU 78 HG 0.06 0.20 0.01 -0.04 1.64 1.87 1weyA5 LEU 78 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1weyA5 LEU 78 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 1weyA5 TYR 79 H 0.03 0.49 0.18 -0.55 8.29 8.43 1weyA5 TYR 79 HA -0.08 0.21 0.98 -0.75 4.56 4.92 1weyA5 TYR 79 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.05 1weyA5 TYR 79 HB3 0.02 0.04 0.05 -0.04 2.98 3.04 1weyA5 TYR 79 HD2 0.03 0.08 -0.00 -0.04 7.15 7.21 1weyA5 TYR 79 HE2 0.06 0.00 -0.02 -0.04 6.85 6.86 1weyA5 PHE 80 H 0.25 0.19 0.14 -0.55 8.34 8.37 1weyA5 PHE 80 HA -0.00 0.16 0.61 -0.75 4.62 4.64 1weyA5 PHE 80 HB2 0.02 -0.01 0.16 -0.04 3.15 3.28 1weyA5 PHE 80 HB3 -0.00 0.04 -0.06 -0.04 3.06 2.99 1weyA5 PHE 80 HD2 -0.04 0.01 0.02 -0.04 7.28 7.23 1weyA5 PHE 80 HE2 -0.09 -0.00 -0.05 -0.04 7.38 7.20 1weyA5 PHE 80 HZ -0.09 -0.01 -0.04 -0.04 7.32 7.13 1weyA5 ALA 81 H 0.09 0.42 -0.01 -0.55 8.40 8.36 1weyA5 ALA 81 HA 0.06 0.07 0.34 -0.75 4.34 4.06 1weyA5 ALA 81 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.31 1weyA5 GLN 82 H 0.09 0.62 0.18 -0.55 8.47 8.81 1weyA5 GLN 82 HA 0.04 0.08 0.39 -0.75 4.36 4.11 1weyA5 GLN 82 HB2 0.07 0.04 -0.46 -0.04 2.15 1.76 1weyA5 GLN 82 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 1weyA5 GLN 82 HG2 0.01 -0.02 0.06 -0.04 2.40 2.40 1weyA5 GLN 82 HG3 0.02 0.06 0.04 -0.04 2.39 2.48 1weyA5 GLN 82 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.94 1weyA5 GLN 82 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.61 1weyA5 THR 83 H 0.03 0.17 0.16 -0.55 8.28 8.10 1weyA5 THR 83 HA 0.02 0.19 0.86 -0.75 4.39 4.71 1weyA5 THR 83 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 1weyA5 THR 83 HG23 0.06 -0.01 -0.20 -0.04 1.22 1.03 1weyA5 LEU 84 H 0.04 0.19 0.07 -0.55 8.37 8.12 1weyA5 LEU 84 HA 0.02 0.22 0.89 -0.75 4.35 4.72 1weyA5 LEU 84 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 1weyA5 LEU 84 HB3 0.05 0.01 0.22 -0.04 1.64 1.88 1weyA5 LEU 84 HG 0.01 0.01 -0.04 -0.04 1.64 1.59 1weyA5 LEU 84 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1weyA5 LEU 84 HD23 0.01 0.07 -0.46 -0.04 0.89 0.47 1weyA5 HIS 85 H 0.05 0.25 -0.15 -0.55 8.41 8.02 1weyA5 HIS 85 HA -0.03 0.09 0.42 -0.75 4.63 4.35 1weyA5 HIS 85 HB2 -0.01 -0.03 -0.41 -0.04 3.26 2.77 1weyA5 HIS 85 HB3 -0.02 0.05 -0.05 -0.04 3.20 3.14 1weyA5 HIS 85 HD2 -0.02 0.21 0.23 -0.04 6.97 7.35 1weyA5 HIS 85 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.74 1weyA5 ILE 86 H -0.29 0.15 0.16 -0.55 8.25 7.72 1weyA5 ILE 86 HA -0.10 0.15 0.65 -0.75 4.18 4.12 1weyA5 ILE 86 HB -0.15 -0.00 0.07 -0.04 1.89 1.76 1weyA5 ILE 86 HG12 -0.08 -0.00 -0.02 -0.04 1.49 1.35 1weyA5 ILE 86 HG13 -0.06 0.02 -0.06 -0.04 1.21 1.06 1weyA5 ILE 86 HG23 -0.10 -0.03 0.02 -0.04 0.93 0.78 1weyA5 ILE 86 HD13 -0.15 0.00 0.04 -0.04 0.88 0.73 1weyA5 GLY 87 H 0.14 0.10 0.08 -0.55 8.43 8.20 1weyA5 GLY 87 HA2 0.06 0.13 0.35 -0.51 4.01 4.04 1weyA5 GLY 87 HA3 0.05 0.06 0.35 -0.51 4.01 3.96 1weyA5 SER 88 H 0.05 0.31 0.20 -0.55 8.46 8.48 1weyA5 SER 88 HA 0.05 0.06 0.39 -0.75 4.49 4.23 1weyA5 SER 88 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1weyA5 SER 88 HB3 -0.00 0.22 0.11 -0.04 3.93 4.22 1weyA5 SER 89 H 0.03 0.26 0.19 -0.55 8.46 8.40 1weyA5 SER 89 HA 0.05 0.13 0.79 -0.75 4.49 4.70 1weyA5 SER 89 HB2 0.03 -0.07 -0.18 -0.04 3.95 3.69 1weyA5 SER 89 HB3 0.03 0.05 -0.06 -0.04 3.93 3.91 1weyA5 HIS 90 H 0.11 0.14 0.18 -0.55 8.41 8.29 1weyA5 HIS 90 HA -0.01 0.22 0.94 -0.75 4.63 5.03 1weyA5 HIS 90 HB2 -0.00 -0.03 0.00 -0.04 3.26 3.20 1weyA5 HIS 90 HB3 -0.00 0.01 -0.00 -0.04 3.20 3.17 1weyA5 HIS 90 HD2 -0.01 0.03 0.07 -0.04 6.97 7.01 1weyA5 HIS 90 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1weyA5 LEU 91 H -0.82 0.27 0.20 -0.55 8.37 7.47 1weyA5 LEU 91 HA -0.11 0.05 0.40 -0.75 4.35 3.94 1weyA5 LEU 91 HB2 -0.07 0.09 -0.51 -0.04 1.64 1.11 1weyA5 LEU 91 HB3 -0.10 -0.00 -0.14 -0.04 1.64 1.36 1weyA5 LEU 91 HG -0.04 -0.00 0.16 -0.04 1.64 1.73 1weyA5 LEU 91 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1weyA5 LEU 91 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1weyA5 ALA 92 H -0.08 0.23 0.13 -0.55 8.40 8.13 1weyA5 ALA 92 HA -0.09 0.08 0.48 -0.75 4.34 4.07 1weyA5 ALA 92 HB3 -0.09 0.00 -0.11 -0.04 1.41 1.18 1weyA5 PRO 93 HA -0.02 0.05 0.47 -0.51 4.44 4.43 1weyA5 PRO 93 HB2 -0.01 0.17 0.02 -0.04 2.28 2.42 1weyA5 PRO 93 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 1weyA5 PRO 93 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 1weyA5 PRO 93 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1weyA5 PRO 93 HD2 -0.04 0.09 0.23 -0.04 3.68 3.93 1weyA5 PRO 93 HD3 -0.04 0.09 0.15 -0.04 3.65 3.81 1weyA5 PRO 94 HA -0.00 0.05 0.41 -0.51 4.44 4.39 1weyA5 PRO 94 HB2 -0.00 0.09 0.09 -0.04 2.28 2.42 1weyA5 PRO 94 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 1weyA5 PRO 94 HG2 -0.01 0.10 -0.02 -0.04 2.03 2.07 1weyA5 PRO 94 HG3 -0.01 0.01 0.07 -0.04 2.03 2.07 1weyA5 PRO 94 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1weyA5 PRO 94 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 1weyA5 ASN 95 H -0.00 0.04 0.13 -0.55 8.53 8.16 1weyA5 ASN 95 HA -0.00 0.12 0.45 -0.75 4.76 4.57 1weyA5 ASN 95 HB2 -0.00 -0.03 0.15 -0.04 2.88 2.96 1weyA5 ASN 95 HB3 -0.00 -0.04 -0.06 -0.04 2.79 2.65 1weyA5 ASN 95 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1weyA5 ASN 95 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1weyA5 PRO 96 HA -0.00 0.11 0.43 -0.51 4.44 4.47 1weyA5 PRO 96 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.18 1weyA5 PRO 96 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1weyA5 PRO 96 HG2 -0.00 -0.09 0.10 -0.04 2.03 2.00 1weyA5 PRO 96 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1weyA5 PRO 96 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 1weyA5 PRO 96 HD3 -0.00 0.23 0.20 -0.04 3.65 4.03 1weyA5 ASP 97 H -0.00 0.03 -0.06 -0.55 8.40 7.82 1weyA5 ASP 97 HA -0.00 -0.06 0.38 -0.75 4.63 4.19 1weyA5 ASP 97 HB2 -0.00 0.22 -0.37 -0.04 2.71 2.51 1weyA5 ASP 97 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.64 1weyA5 LYS 98 H -0.00 0.19 0.17 -0.55 8.42 8.23 1weyA5 LYS 98 HA -0.00 0.13 0.58 -0.75 4.32 4.27 1weyA5 LYS 98 HB2 -0.00 0.01 0.12 -0.04 1.87 1.95 1weyA5 LYS 98 HB3 -0.00 0.10 -0.34 -0.04 1.79 1.51 1weyA5 LYS 98 HG2 -0.00 -0.08 -0.14 -0.04 1.46 1.20 1weyA5 LYS 98 HG3 -0.00 -0.01 -0.28 -0.04 1.46 1.13 1weyA5 LYS 98 HD2 -0.00 0.11 -0.03 -0.04 1.69 1.72 1weyA5 LYS 98 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.54 1weyA5 LYS 98 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1weyA5 LYS 98 HE3 -0.00 -0.07 -0.11 -0.04 2.99 2.77 1weyA5 SER 99 H -0.00 0.15 0.15 -0.55 8.46 8.22 1weyA5 SER 99 HA -0.00 0.20 0.94 -0.75 4.49 4.88 1weyA5 SER 99 HB2 -0.00 0.01 0.02 -0.04 3.95 3.93 1weyA5 SER 99 HB3 -0.00 0.01 0.17 -0.04 3.93 4.06 1weyA5 GLY 100 H -0.00 0.16 0.19 -0.55 8.43 8.24 1weyA5 GLY 100 HA2 -0.00 0.19 0.95 -0.51 4.01 4.64 1weyA5 GLY 100 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 1weyA5 PRO 101 HA -0.00 0.04 0.40 -0.51 4.44 4.37 1weyA5 PRO 101 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 1weyA5 PRO 101 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.09 1weyA5 PRO 101 HG2 -0.00 0.13 -0.05 -0.04 2.03 2.07 1weyA5 PRO 101 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1weyA5 PRO 101 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1weyA5 PRO 101 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 1weyA5 SER 102 H -0.00 -0.03 0.14 -0.55 8.46 8.03 1weyA5 SER 102 HA -0.00 0.26 0.90 -0.75 4.49 4.90 1weyA5 SER 102 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.94 1weyA5 SER 102 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 1weyA5 SER 103 H -0.00 -0.04 0.15 -0.55 8.46 8.02 1weyA5 SER 103 HA -0.00 -0.06 0.36 -0.75 4.49 4.03 1weyA5 SER 103 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1weyA5 SER 103 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1weyA5 GLY 104 H -0.00 -0.01 0.11 -0.55 8.43 7.98 1weyA5 GLY 104 HA2 -0.00 0.00 0.23 -0.51 4.01 3.73 1weyA5 GLY 104 HA3 -0.00 0.07 0.24 -0.51 4.01 3.81