============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 11 1.000 95.600-139.914 257.690 -99.200 -91.000 TYR 16 0.840 102.646-142.257 245.482 -99.200 -91.000 PHE 25 1.000 90.753-139.260 254.397 -99.200 -91.000 PHE 63 1.000 90.533-143.291 238.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3huyR1 LYS 19 HA -0.01 -0.04 0.18 -0.75 4.32 3.70 3huyR1 LYS 19 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.78 3huyR1 LYS 19 HB3 -0.01 0.07 -0.05 -0.04 1.79 1.76 3huyR1 LYS 19 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 3huyR1 LYS 19 HG3 -0.01 0.01 0.03 -0.04 1.46 1.46 3huyR1 LYS 19 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 3huyR1 LYS 19 HD3 -0.01 0.02 0.04 -0.04 1.68 1.70 3huyR1 LYS 19 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 3huyR1 LYS 19 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 3huyR1 ALA 20 H -0.01 0.10 0.04 -0.55 8.40 7.98 3huyR1 ALA 20 HA -0.01 -0.06 0.33 -0.75 4.34 3.84 3huyR1 ALA 20 HB3 -0.02 0.09 0.09 -0.04 1.41 1.53 3huyR1 LYS 21 H -0.02 0.19 0.10 -0.55 8.42 8.14 3huyR1 LYS 21 HA -0.03 0.22 0.81 -0.75 4.32 4.56 3huyR1 LYS 21 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 3huyR1 LYS 21 HB3 -0.01 0.04 -0.17 -0.04 1.79 1.61 3huyR1 LYS 21 HG2 -0.01 -0.11 -0.29 -0.04 1.46 1.01 3huyR1 LYS 21 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.31 3huyR1 LYS 21 HD2 0.00 0.12 -0.03 -0.04 1.69 1.73 3huyR1 LYS 21 HD3 -0.01 0.18 -0.22 -0.04 1.68 1.59 3huyR1 LYS 21 HE2 -0.00 -0.03 -0.15 -0.04 2.99 2.77 3huyR1 LYS 21 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 3huyR1 VAL 22 H -0.08 0.71 0.10 -0.55 8.24 8.41 3huyR1 VAL 22 HA -0.14 0.05 0.26 -0.75 4.13 3.54 3huyR1 VAL 22 HB -0.27 -0.11 0.38 -0.04 2.12 2.08 3huyR1 VAL 22 HG13 -1.10 -0.02 -0.28 -0.04 0.97 -0.47 3huyR1 VAL 22 HG23 -0.26 0.04 0.02 -0.04 0.95 0.71 3huyR1 LYS 23 H -0.01 0.55 0.01 -0.55 8.42 8.41 3huyR1 LYS 23 HA 0.20 -0.05 0.31 -0.75 4.32 4.03 3huyR1 LYS 23 HB2 0.10 0.06 0.12 -0.04 1.87 2.12 3huyR1 LYS 23 HB3 0.03 -0.03 0.10 -0.04 1.79 1.86 3huyR1 LYS 23 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 3huyR1 LYS 23 HG3 -0.01 0.02 -0.34 -0.04 1.46 1.09 3huyR1 LYS 23 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.57 3huyR1 LYS 23 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 3huyR1 LYS 23 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 3huyR1 LYS 23 HE3 -0.09 0.00 -0.03 -0.04 2.99 2.82 3huyR1 ALA 24 H 0.00 0.13 -0.48 -0.55 8.40 7.50 3huyR1 ALA 24 HA 0.01 0.09 0.70 -0.75 4.34 4.39 3huyR1 ALA 24 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.48 3huyR1 THR 25 H 0.05 0.23 0.04 -0.55 8.28 8.04 3huyR1 THR 25 HA 0.00 0.05 0.67 -0.75 4.39 4.36 3huyR1 THR 25 HB -0.03 0.10 0.00 -0.04 4.32 4.36 3huyR1 THR 25 HG23 -0.02 -0.04 0.11 -0.04 1.22 1.23 3huyR1 LEU 26 H 0.06 0.23 0.33 -0.55 8.37 8.45 3huyR1 LEU 26 HA 0.06 0.03 0.40 -0.75 4.35 4.10 3huyR1 LEU 26 HB2 0.22 0.02 -0.14 -0.04 1.64 1.70 3huyR1 LEU 26 HB3 0.22 -0.03 0.09 -0.04 1.64 1.88 3huyR1 LEU 26 HG 0.05 0.28 0.05 -0.04 1.64 1.98 3huyR1 LEU 26 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.90 3huyR1 LEU 26 HD23 0.05 -0.04 0.13 -0.04 0.89 0.99 3huyR1 GLY 27 H 0.10 0.09 0.10 -0.55 8.43 8.17 3huyR1 GLY 27 HA2 0.00 0.16 0.69 -0.51 4.01 4.36 3huyR1 GLY 27 HA3 0.03 -0.01 0.34 -0.51 4.01 3.87 3huyR1 GLU 28 H -0.03 0.08 0.13 -0.55 8.60 8.24 3huyR1 GLU 28 HA -0.18 0.02 0.40 -0.75 4.29 3.77 3huyR1 GLU 28 HB2 -0.05 0.01 0.15 -0.04 2.09 2.16 3huyR1 GLU 28 HB3 -0.01 -0.02 0.16 -0.04 1.99 2.08 3huyR1 GLU 28 HG2 -0.01 -0.02 -0.26 -0.04 2.34 2.00 3huyR1 GLU 28 HG3 -0.06 0.01 -0.04 -0.04 2.34 2.21 3huyR1 PHE 29 H -0.42 0.19 0.24 -0.55 8.34 7.80 3huyR1 PHE 29 HA 0.00 0.12 0.84 -0.75 4.62 4.83 3huyR1 PHE 29 HB2 0.01 -0.06 -0.00 -0.04 3.15 3.06 3huyR1 PHE 29 HB3 0.02 0.14 -0.12 -0.04 3.06 3.06 3huyR1 PHE 29 HD2 0.03 -0.02 -0.41 -0.04 7.28 6.84 3huyR1 PHE 29 HE2 0.07 0.02 -0.10 -0.04 7.38 7.33 3huyR1 PHE 29 HZ 0.47 0.01 -0.10 -0.04 7.32 7.66 3huyR1 ASP 30 H 0.16 0.19 0.12 -0.55 8.40 8.32 3huyR1 ASP 30 HA 0.09 0.12 0.59 -0.75 4.63 4.68 3huyR1 ASP 30 HB2 0.04 0.09 0.14 -0.04 2.71 2.93 3huyR1 ASP 30 HB3 0.03 0.01 0.28 -0.04 2.70 2.97 3huyR1 LEU 31 H 0.16 0.28 0.18 -0.55 8.37 8.44 3huyR1 LEU 31 HA 0.03 0.16 0.41 -0.75 4.35 4.19 3huyR1 LEU 31 HB2 0.00 0.02 0.12 -0.04 1.64 1.74 3huyR1 LEU 31 HB3 0.35 0.06 0.03 -0.04 1.64 2.05 3huyR1 LEU 31 HG 0.03 0.01 -0.04 -0.04 1.64 1.59 3huyR1 LEU 31 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 3huyR1 LEU 31 HD23 0.05 -0.01 0.09 -0.04 0.89 0.98 3huyR1 ARG 32 H 0.03 -0.08 -0.99 -0.55 8.46 6.86 3huyR1 ARG 32 HA 0.03 0.25 0.71 -0.75 4.34 4.58 3huyR1 ARG 32 HB2 0.02 -0.04 -0.09 -0.04 1.90 1.75 3huyR1 ARG 32 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.68 3huyR1 ARG 32 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 3huyR1 ARG 32 HG3 0.06 0.03 0.06 -0.04 1.67 1.78 3huyR1 ARG 32 HD2 0.03 0.05 0.02 -0.04 3.22 3.27 3huyR1 ARG 32 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 3huyR1 ASP 33 H -0.03 0.12 -0.02 -0.55 8.40 7.92 3huyR1 ASP 33 HA -0.28 0.07 0.51 -0.75 4.63 4.18 3huyR1 ASP 33 HB2 -0.09 -0.01 0.18 -0.04 2.71 2.76 3huyR1 ASP 33 HB3 -0.08 0.11 0.29 -0.04 2.70 2.98 3huyR1 TYR 34 H -0.28 0.34 0.28 -0.55 8.29 8.08 3huyR1 TYR 34 HA -0.06 0.11 0.23 -0.75 4.56 4.08 3huyR1 TYR 34 HB2 -0.05 -0.02 0.08 -0.04 3.06 3.04 3huyR1 TYR 34 HB3 -0.04 0.09 0.14 -0.04 2.98 3.13 3huyR1 TYR 34 HD2 -0.02 0.12 -0.02 -0.04 7.15 7.18 3huyR1 TYR 34 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 3huyR1 ARG 35 H -0.34 -0.05 -0.58 -0.55 8.46 6.95 3huyR1 ARG 35 HA 0.01 0.26 0.78 -0.75 4.34 4.63 3huyR1 ARG 35 HB2 -0.18 -0.04 0.02 -0.04 1.90 1.66 3huyR1 ARG 35 HB3 -0.06 0.04 0.06 -0.04 1.80 1.80 3huyR1 ARG 35 HG2 0.09 0.09 -0.05 -0.04 1.67 1.76 3huyR1 ARG 35 HG3 -0.40 -0.08 -0.06 -0.04 1.67 1.08 3huyR1 ARG 35 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 3huyR1 ARG 35 HD3 0.05 0.02 -0.01 -0.04 3.22 3.25 3huyR1 ASN 36 H -0.10 0.32 -0.10 -0.55 8.53 8.10 3huyR1 ASN 36 HA -0.05 0.13 0.49 -0.75 4.76 4.58 3huyR1 ASN 36 HB2 -0.06 -0.01 0.19 -0.04 2.88 2.96 3huyR1 ASN 36 HB3 -0.07 -0.02 0.13 -0.04 2.79 2.80 3huyR1 ASN 36 HD21 -0.12 0.07 -0.02 -0.04 7.03 6.92 3huyR1 ASN 36 HD22 -0.05 -0.04 0.07 -0.04 7.74 7.68 3huyR1 VAL 37 H -0.04 0.53 -0.86 -0.55 8.24 7.32 3huyR1 VAL 37 HA -0.04 -0.00 0.15 -0.75 4.13 3.48 3huyR1 VAL 37 HB -0.02 0.09 -0.01 -0.04 2.12 2.13 3huyR1 VAL 37 HG13 -0.02 0.08 0.04 -0.04 0.97 1.03 3huyR1 VAL 37 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 3huyR1 GLU 38 H -0.03 0.04 -0.50 -0.55 8.60 7.56 3huyR1 GLU 38 HA -0.02 0.03 0.32 -0.75 4.29 3.87 3huyR1 GLU 38 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 3huyR1 GLU 38 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 3huyR1 GLU 38 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.30 3huyR1 GLU 38 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.28 3huyR1 VAL 39 H -0.08 0.67 -0.22 -0.55 8.24 8.06 3huyR1 VAL 39 HA -0.06 0.12 0.55 -0.75 4.13 3.98 3huyR1 VAL 39 HB -0.34 -0.10 0.01 -0.04 2.12 1.65 3huyR1 VAL 39 HG13 -0.56 -0.00 -0.11 -0.04 0.97 0.26 3huyR1 VAL 39 HG23 -0.14 0.07 0.04 -0.04 0.95 0.87 3huyR1 LEU 40 H -0.13 0.07 -0.14 -0.55 8.37 7.62 3huyR1 LEU 40 HA -0.02 -0.02 0.20 -0.75 4.35 3.76 3huyR1 LEU 40 HB2 -0.04 0.08 -0.07 -0.04 1.64 1.57 3huyR1 LEU 40 HB3 -0.08 -0.00 -0.06 -0.04 1.64 1.45 3huyR1 LEU 40 HG -0.09 -0.09 -0.37 -0.04 1.64 1.05 3huyR1 LEU 40 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.66 3huyR1 LEU 40 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.47 3huyR1 LYS 41 H -0.01 0.83 -0.39 -0.55 8.42 8.30 3huyR1 LYS 41 HA 0.01 -0.03 0.29 -0.75 4.32 3.84 3huyR1 LYS 41 HB2 -0.01 -0.04 -0.08 -0.04 1.87 1.70 3huyR1 LYS 41 HB3 -0.00 0.17 -0.07 -0.04 1.79 1.85 3huyR1 LYS 41 HG2 -0.01 -0.05 -0.06 -0.04 1.46 1.30 3huyR1 LYS 41 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.33 3huyR1 LYS 41 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3huyR1 LYS 41 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 3huyR1 LYS 41 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3huyR1 LYS 41 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3huyR1 ARG 42 H 0.05 1.02 -0.28 -0.55 8.46 8.71 3huyR1 ARG 42 HA -0.04 0.04 0.46 -0.75 4.34 4.04 3huyR1 ARG 42 HB2 -0.02 0.27 0.17 -0.04 1.90 2.29 3huyR1 ARG 42 HB3 -0.21 -0.09 -0.11 -0.04 1.80 1.35 3huyR1 ARG 42 HG2 -0.10 -0.04 0.03 -0.04 1.67 1.52 3huyR1 ARG 42 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 3huyR1 ARG 42 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 3huyR1 ARG 42 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 3huyR1 PHE 43 H 0.28 0.84 -0.21 -0.55 8.34 8.70 3huyR1 PHE 43 HA -0.00 0.09 0.61 -0.75 4.62 4.56 3huyR1 PHE 43 HB2 -0.03 0.13 0.03 -0.04 3.15 3.23 3huyR1 PHE 43 HB3 -0.01 -0.06 0.05 -0.04 3.06 3.01 3huyR1 PHE 43 HD2 -0.03 0.06 -0.14 -0.04 7.28 7.12 3huyR1 PHE 43 HE2 -0.07 -0.05 -0.18 -0.04 7.38 7.04 3huyR1 PHE 43 HZ 0.44 -0.02 -0.14 -0.04 7.32 7.55 3huyR1 LEU 44 H 0.05 0.40 -0.46 -0.55 8.37 7.82 3huyR1 LEU 44 HA 0.05 0.16 0.89 -0.75 4.35 4.69 3huyR1 LEU 44 HB2 0.02 0.17 0.04 -0.04 1.64 1.82 3huyR1 LEU 44 HB3 0.02 -0.11 -0.10 -0.04 1.64 1.40 3huyR1 LEU 44 HG 0.05 0.04 -0.24 -0.04 1.64 1.45 3huyR1 LEU 44 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3huyR1 LEU 44 HD23 0.02 0.04 -0.26 -0.04 0.89 0.65 3huyR1 SER 45 H 0.02 0.53 0.12 -0.55 8.46 8.59 3huyR1 SER 45 HA 0.01 0.14 0.35 -0.75 4.49 4.24 3huyR1 SER 45 HB2 0.01 -0.05 0.22 -0.04 3.95 4.09 3huyR1 SER 45 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 3huyR1 GLU 46 H 0.01 0.06 0.15 -0.55 8.60 8.27 3huyR1 GLU 46 HA 0.00 0.17 0.40 -0.75 4.29 4.11 3huyR1 GLU 46 HB2 0.01 -0.16 0.16 -0.04 2.09 2.06 3huyR1 GLU 46 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 3huyR1 GLU 46 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 3huyR1 GLU 46 HG3 0.00 0.01 0.08 -0.04 2.34 2.40 3huyR1 THR 47 H 0.01 -0.08 -0.05 -0.55 8.28 7.61 3huyR1 THR 47 HA 0.02 0.37 0.32 -0.75 4.39 4.34 3huyR1 THR 47 HB 0.02 -0.32 0.10 -0.04 4.32 4.08 3huyR1 THR 47 HG23 0.03 0.04 -0.02 -0.04 1.22 1.22 3huyR1 GLY 48 H 0.02 -0.25 -0.16 -0.55 8.43 7.49 3huyR1 GLY 48 HA2 0.01 0.18 0.05 -0.51 4.01 3.74 3huyR1 GLY 48 HA3 0.02 0.18 0.50 -0.51 4.01 4.21 3huyR1 LYS 49 H 0.02 -0.26 0.08 -0.55 8.42 7.71 3huyR1 LYS 49 HA 0.03 0.12 0.39 -0.75 4.32 4.11 3huyR1 LYS 49 HB2 0.02 -0.10 0.12 -0.04 1.87 1.87 3huyR1 LYS 49 HB3 0.03 0.06 0.06 -0.04 1.79 1.89 3huyR1 LYS 49 HG2 0.02 -0.11 0.09 -0.04 1.46 1.43 3huyR1 LYS 49 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 3huyR1 LYS 49 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 3huyR1 LYS 49 HD3 0.03 0.08 -0.02 -0.04 1.68 1.73 3huyR1 LYS 49 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 3huyR1 LYS 49 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3huyR1 ILE 50 H 0.03 0.09 0.11 -0.55 8.25 7.94 3huyR1 ILE 50 HA 0.04 0.27 0.50 -0.75 4.18 4.23 3huyR1 ILE 50 HB 0.03 -0.08 0.14 -0.04 1.89 1.95 3huyR1 ILE 50 HG12 0.03 -0.09 0.11 -0.04 1.49 1.50 3huyR1 ILE 50 HG13 0.01 -0.06 0.06 -0.04 1.21 1.18 3huyR1 ILE 50 HG23 0.03 0.01 0.08 -0.04 0.93 1.00 3huyR1 ILE 50 HD13 -0.00 0.06 -0.09 -0.04 0.88 0.81 3huyR1 LEU 51 H 0.04 0.18 -0.77 -0.55 8.37 7.27 3huyR1 LEU 51 HA 0.03 -0.12 0.29 -0.75 4.35 3.79 3huyR1 LEU 51 HB2 0.08 0.30 -0.27 -0.04 1.64 1.72 3huyR1 LEU 51 HB3 0.04 -0.03 -0.19 -0.04 1.64 1.41 3huyR1 LEU 51 HG 0.02 -0.09 -0.35 -0.04 1.64 1.18 3huyR1 LEU 51 HD13 -0.02 -0.00 -0.52 -0.04 0.93 0.35 3huyR1 LEU 51 HD23 0.00 -0.05 -0.08 -0.04 0.89 0.72 3huyR1 PRO 52 HA 0.03 0.08 0.32 -0.51 4.44 4.36 3huyR1 PRO 52 HB2 0.02 -0.14 0.11 -0.04 2.28 2.23 3huyR1 PRO 52 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 3huyR1 PRO 52 HG2 0.01 -0.07 0.01 -0.04 2.03 1.94 3huyR1 PRO 52 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 3huyR1 PRO 52 HD2 0.02 0.13 0.14 -0.04 3.68 3.93 3huyR1 PRO 52 HD3 0.02 0.10 0.12 -0.04 3.65 3.85 3huyR1 ARG 53 H 0.03 0.12 0.17 -0.55 8.46 8.23 3huyR1 ARG 53 HA 0.05 0.17 0.47 -0.75 4.34 4.28 3huyR1 ARG 53 HB2 0.03 0.03 0.14 -0.04 1.90 2.06 3huyR1 ARG 53 HB3 0.03 -0.01 0.10 -0.04 1.80 1.87 3huyR1 ARG 53 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 3huyR1 ARG 53 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 3huyR1 ARG 53 HD2 0.05 -0.13 0.09 -0.04 3.22 3.19 3huyR1 ARG 53 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 3huyR1 ARG 54 H 0.02 0.02 -0.29 -0.55 8.46 7.66 3huyR1 ARG 54 HA 0.01 0.08 0.37 -0.75 4.34 4.05 3huyR1 ARG 54 HB2 0.01 -0.17 0.12 -0.04 1.90 1.82 3huyR1 ARG 54 HB3 0.01 0.10 -0.00 -0.04 1.80 1.86 3huyR1 ARG 54 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 3huyR1 ARG 54 HG3 0.01 -0.12 0.06 -0.04 1.67 1.58 3huyR1 ARG 54 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 3huyR1 ARG 54 HD3 0.01 0.06 0.01 -0.04 3.22 3.25 3huyR1 ARG 55 H 0.01 0.08 -0.07 -0.55 8.46 7.92 3huyR1 ARG 55 HA -0.02 0.22 0.39 -0.75 4.34 4.17 3huyR1 ARG 55 HB2 -0.01 0.05 -0.09 -0.04 1.90 1.81 3huyR1 ARG 55 HB3 -0.03 0.12 0.06 -0.04 1.80 1.91 3huyR1 ARG 55 HG2 -0.00 -0.16 0.04 -0.04 1.67 1.51 3huyR1 ARG 55 HG3 -0.00 -0.05 0.01 -0.04 1.67 1.59 3huyR1 ARG 55 HD2 -0.01 0.15 -0.03 -0.04 3.22 3.29 3huyR1 ARG 55 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3huyR1 THR 56 H 0.02 0.09 -0.80 -0.55 8.28 7.04 3huyR1 THR 56 HA -0.10 0.14 0.89 -0.75 4.39 4.57 3huyR1 THR 56 HB 0.18 0.10 -0.03 -0.04 4.32 4.53 3huyR1 THR 56 HG23 0.10 0.05 -0.02 -0.04 1.22 1.30 3huyR1 GLY 57 H 0.04 0.44 0.07 -0.55 8.43 8.43 3huyR1 GLY 57 HA2 0.03 0.07 0.43 -0.51 4.01 4.04 3huyR1 GLY 57 HA3 0.03 -0.01 0.42 -0.51 4.01 3.94 3huyR1 LEU 58 H 0.06 0.19 0.13 -0.55 8.37 8.21 3huyR1 LEU 58 HA 0.06 0.21 0.87 -0.75 4.35 4.73 3huyR1 LEU 58 HB2 0.11 0.04 -0.01 -0.04 1.64 1.74 3huyR1 LEU 58 HB3 0.07 -0.25 0.12 -0.04 1.64 1.54 3huyR1 LEU 58 HG 0.12 -0.03 -0.01 -0.04 1.64 1.68 3huyR1 LEU 58 HD13 0.24 0.09 -0.55 -0.04 0.93 0.67 3huyR1 LEU 58 HD23 0.18 0.00 -0.16 -0.04 0.89 0.87 3huyR1 SER 59 H 0.03 0.06 0.18 -0.55 8.46 8.19 3huyR1 SER 59 HA 0.02 0.29 0.69 -0.75 4.49 4.73 3huyR1 SER 59 HB2 0.01 0.02 0.22 -0.04 3.95 4.16 3huyR1 SER 59 HB3 0.01 0.15 0.13 -0.04 3.93 4.18 3huyR1 ALA 60 H 0.01 0.21 0.19 -0.55 8.40 8.27 3huyR1 ALA 60 HA 0.02 0.15 0.48 -0.75 4.34 4.23 3huyR1 ALA 60 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3huyR1 LYS 61 H 0.01 0.03 -0.07 -0.55 8.42 7.84 3huyR1 LYS 61 HA 0.01 0.18 0.52 -0.75 4.32 4.28 3huyR1 LYS 61 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 3huyR1 LYS 61 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 3huyR1 LYS 61 HG2 0.00 0.02 -0.11 -0.04 1.46 1.34 3huyR1 LYS 61 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 3huyR1 LYS 61 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 3huyR1 LYS 61 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 3huyR1 LYS 61 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 3huyR1 LYS 61 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 3huyR1 GLU 62 H 0.01 -0.12 -0.38 -0.55 8.60 7.57 3huyR1 GLU 62 HA 0.01 0.14 0.42 -0.75 4.29 4.11 3huyR1 GLU 62 HB2 0.03 -0.07 0.24 -0.04 2.09 2.26 3huyR1 GLU 62 HB3 0.04 0.16 0.04 -0.04 1.99 2.19 3huyR1 GLU 62 HG2 0.01 0.13 0.05 -0.04 2.34 2.49 3huyR1 GLU 62 HG3 0.01 -0.08 0.10 -0.04 2.34 2.32 3huyR1 GLN 63 H 0.03 0.39 -0.02 -0.55 8.47 8.32 3huyR1 GLN 63 HA 0.03 0.05 0.28 -0.75 4.36 3.97 3huyR1 GLN 63 HB2 0.04 0.02 0.06 -0.04 2.15 2.24 3huyR1 GLN 63 HB3 0.03 -0.03 0.08 -0.04 2.02 2.05 3huyR1 GLN 63 HG2 0.03 -0.04 -0.04 -0.04 2.40 2.31 3huyR1 GLN 63 HG3 0.03 -0.00 -0.22 -0.04 2.39 2.15 3huyR1 GLN 63 HE21 0.09 0.27 -0.10 -0.04 6.97 7.19 3huyR1 GLN 63 HE22 0.05 -0.16 -0.06 -0.04 7.69 7.47 3huyR1 ARG 64 H 0.01 0.23 -0.38 -0.55 8.46 7.77 3huyR1 ARG 64 HA 0.00 -0.03 0.27 -0.75 4.34 3.83 3huyR1 ARG 64 HB2 0.01 0.04 0.04 -0.04 1.90 1.95 3huyR1 ARG 64 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 3huyR1 ARG 64 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 3huyR1 ARG 64 HG3 0.01 0.38 0.16 -0.04 1.67 2.18 3huyR1 ARG 64 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3huyR1 ARG 64 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 3huyR1 ILE 65 H -0.00 0.34 -0.20 -0.55 8.25 7.84 3huyR1 ILE 65 HA -0.00 -0.03 0.34 -0.75 4.18 3.73 3huyR1 ILE 65 HB -0.01 -0.06 0.17 -0.04 1.89 1.95 3huyR1 ILE 65 HG12 0.00 -0.10 0.08 -0.04 1.49 1.43 3huyR1 ILE 65 HG13 0.00 0.20 0.25 -0.04 1.21 1.62 3huyR1 ILE 65 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 3huyR1 ILE 65 HD13 0.01 -0.09 0.05 -0.04 0.88 0.81 3huyR1 LEU 66 H -0.04 0.28 -0.06 -0.55 8.37 8.01 3huyR1 LEU 66 HA -0.12 -0.00 0.26 -0.75 4.35 3.73 3huyR1 LEU 66 HB2 -0.20 -0.09 0.03 -0.04 1.64 1.34 3huyR1 LEU 66 HB3 -0.07 0.22 0.15 -0.04 1.64 1.90 3huyR1 LEU 66 HG -0.12 0.01 -0.38 -0.04 1.64 1.11 3huyR1 LEU 66 HD13 -0.49 -0.02 -0.06 -0.04 0.93 0.31 3huyR1 LEU 66 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 3huyR1 ALA 67 H -0.03 0.58 -0.19 -0.55 8.40 8.21 3huyR1 ALA 67 HA -0.03 -0.03 0.43 -0.75 4.34 3.96 3huyR1 ALA 67 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3huyR1 LYS 68 H -0.01 0.52 0.07 -0.55 8.42 8.43 3huyR1 LYS 68 HA -0.02 -0.08 0.51 -0.75 4.32 3.98 3huyR1 LYS 68 HB2 -0.01 0.11 0.22 -0.04 1.87 2.16 3huyR1 LYS 68 HB3 -0.01 -0.06 0.24 -0.04 1.79 1.92 3huyR1 LYS 68 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 3huyR1 LYS 68 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.41 3huyR1 LYS 68 HD2 -0.00 -0.12 -0.01 -0.04 1.69 1.51 3huyR1 LYS 68 HD3 -0.00 0.17 0.10 -0.04 1.68 1.90 3huyR1 LYS 68 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 3huyR1 LYS 68 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3huyR1 THR 69 H -0.04 0.60 -0.35 -0.55 8.28 7.95 3huyR1 THR 69 HA 0.01 -0.00 0.57 -0.75 4.39 4.21 3huyR1 THR 69 HB -0.06 0.09 0.00 -0.04 4.32 4.31 3huyR1 THR 69 HG23 0.05 -0.04 -0.30 -0.04 1.22 0.89 3huyR1 ILE 70 H -0.06 0.94 0.36 -0.55 8.25 8.93 3huyR1 ILE 70 HA -0.07 0.01 0.36 -0.75 4.18 3.73 3huyR1 ILE 70 HB -0.05 0.07 0.30 -0.04 1.89 2.16 3huyR1 ILE 70 HG12 -0.13 0.02 -0.04 -0.04 1.49 1.31 3huyR1 ILE 70 HG13 -0.04 0.03 -0.07 -0.04 1.21 1.08 3huyR1 ILE 70 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.63 3huyR1 ILE 70 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 3huyR1 LYS 71 H -0.05 0.52 0.15 -0.55 8.42 8.49 3huyR1 LYS 71 HA -0.12 0.07 0.31 -0.75 4.32 3.82 3huyR1 LYS 71 HB2 -0.03 -0.07 0.09 -0.04 1.87 1.83 3huyR1 LYS 71 HB3 0.00 -0.00 -0.05 -0.04 1.79 1.69 3huyR1 LYS 71 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 3huyR1 LYS 71 HG3 -0.01 0.09 0.07 -0.04 1.46 1.57 3huyR1 LYS 71 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 3huyR1 LYS 71 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3huyR1 LYS 71 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 3huyR1 LYS 71 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 3huyR1 ARG 72 H -0.06 0.12 -0.32 -0.55 8.46 7.64 3huyR1 ARG 72 HA -0.09 -0.00 0.34 -0.75 4.34 3.83 3huyR1 ARG 72 HB2 -0.12 0.16 0.11 -0.04 1.90 2.02 3huyR1 ARG 72 HB3 -0.30 -0.04 0.03 -0.04 1.80 1.44 3huyR1 ARG 72 HG2 -0.12 -0.03 0.01 -0.04 1.67 1.48 3huyR1 ARG 72 HG3 -0.07 -0.10 -0.11 -0.04 1.67 1.35 3huyR1 ARG 72 HD2 -0.06 0.17 0.00 -0.04 3.22 3.30 3huyR1 ARG 72 HD3 -0.04 0.02 0.07 -0.04 3.22 3.22 3huyR1 ALA 73 H -0.05 0.57 -0.10 -0.55 8.40 8.28 3huyR1 ALA 73 HA -0.00 -0.07 0.36 -0.75 4.34 3.88 3huyR1 ALA 73 HB3 -0.01 0.08 0.08 -0.04 1.41 1.53 3huyR1 ARG 74 H -0.18 0.52 -0.35 -0.55 8.46 7.89 3huyR1 ARG 74 HA -0.35 0.10 0.35 -0.75 4.34 3.69 3huyR1 ARG 74 HB2 -0.67 0.10 0.11 -0.04 1.90 1.40 3huyR1 ARG 74 HB3 -1.59 -0.06 -0.05 -0.04 1.80 0.06 3huyR1 ARG 74 HG2 -0.32 0.01 -0.19 -0.04 1.67 1.14 3huyR1 ARG 74 HG3 -0.24 0.54 -0.13 -0.04 1.67 1.81 3huyR1 ARG 74 HD2 -0.15 -0.10 -0.29 -0.04 3.22 2.63 3huyR1 ARG 74 HD3 -0.25 -0.14 -0.07 -0.04 3.22 2.72 3huyR1 ILE 75 H -0.09 0.53 -0.12 -0.55 8.25 8.01 3huyR1 ILE 75 HA 0.23 0.06 0.61 -0.75 4.18 4.32 3huyR1 ILE 75 HB -0.00 0.14 0.20 -0.04 1.89 2.19 3huyR1 ILE 75 HG12 0.19 -0.01 0.06 -0.04 1.49 1.69 3huyR1 ILE 75 HG13 0.20 0.01 -0.03 -0.04 1.21 1.34 3huyR1 ILE 75 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 3huyR1 ILE 75 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.85 3huyR1 LEU 76 H -0.04 0.35 -0.15 -0.55 8.37 7.99 3huyR1 LEU 76 HA 0.01 0.08 0.54 -0.75 4.35 4.23 3huyR1 LEU 76 HB2 -0.00 0.03 0.16 -0.04 1.64 1.78 3huyR1 LEU 76 HB3 0.03 -0.05 0.20 -0.04 1.64 1.77 3huyR1 LEU 76 HG -0.00 -0.07 -0.02 -0.04 1.64 1.51 3huyR1 LEU 76 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 3huyR1 LEU 76 HD23 -0.05 0.05 -0.13 -0.04 0.89 0.72 3huyR1 GLY 77 H 0.00 0.27 -0.97 -0.55 8.43 7.19 3huyR1 GLY 77 HA2 0.02 0.11 0.31 -0.51 4.01 3.94 3huyR1 GLY 77 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 3huyR1 LEU 78 H -0.01 0.20 -0.76 -0.55 8.37 7.25 3huyR1 LEU 78 HA -0.01 0.06 0.55 -0.75 4.35 4.20 3huyR1 LEU 78 HB2 0.00 0.01 0.07 -0.04 1.64 1.68 3huyR1 LEU 78 HB3 -0.00 -0.09 0.14 -0.04 1.64 1.64 3huyR1 LEU 78 HG 0.02 0.20 0.05 -0.04 1.64 1.87 3huyR1 LEU 78 HD13 0.03 -0.02 0.08 -0.04 0.93 0.98 3huyR1 LEU 78 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 3huyR1 LEU 79 H -0.07 0.19 -0.51 -0.55 8.37 7.43 3huyR1 LEU 79 HA -0.05 0.19 0.76 -0.75 4.35 4.50 3huyR1 LEU 79 HB2 -0.14 -0.11 -0.57 -0.04 1.64 0.78 3huyR1 LEU 79 HB3 -0.14 0.15 -0.21 -0.04 1.64 1.40 3huyR1 LEU 79 HG -0.05 -0.02 -0.41 -0.04 1.64 1.11 3huyR1 LEU 79 HD13 -0.07 -0.04 -0.09 -0.04 0.93 0.68 3huyR1 LEU 79 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.74 3huyR1 PRO 80 HA 0.01 0.03 0.51 -0.51 4.44 4.48 3huyR1 PRO 80 HB2 0.02 0.09 -0.01 -0.04 2.28 2.34 3huyR1 PRO 80 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 3huyR1 PRO 80 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 3huyR1 PRO 80 HG3 -0.01 0.09 -0.02 -0.04 2.03 2.05 3huyR1 PRO 80 HD2 -0.05 0.07 0.11 -0.04 3.68 3.77 3huyR1 PRO 80 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 3huyR1 PHE 81 H 0.15 0.11 0.26 -0.55 8.34 8.31 3huyR1 PHE 81 HA 0.00 0.14 0.66 -0.75 4.62 4.68 3huyR1 PHE 81 HB2 0.00 -0.01 0.16 -0.04 3.15 3.26 3huyR1 PHE 81 HB3 0.00 -0.06 -0.04 -0.04 3.06 2.93 3huyR1 PHE 81 HD2 -0.00 -0.00 0.06 -0.04 7.28 7.30 3huyR1 PHE 81 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.26 3huyR1 PHE 81 HZ -0.01 -0.06 -0.12 -0.04 7.32 7.09 3huyR1 THR 82 H 0.11 0.16 0.13 -0.55 8.28 8.12 3huyR1 THR 82 HA 0.06 0.19 0.27 -0.75 4.39 4.16 3huyR1 THR 82 HB 0.06 -0.07 -0.17 -0.04 4.32 4.10 3huyR1 THR 82 HG23 0.04 -0.07 0.01 -0.04 1.22 1.16 3huyR1 GLU 83 H 0.03 0.31 0.25 -0.55 8.60 8.65 3huyR1 GLU 83 HA 0.02 -0.05 0.43 -0.75 4.29 3.94 3huyR1 GLU 83 HB2 0.02 -0.09 0.16 -0.04 2.09 2.13 3huyR1 GLU 83 HB3 0.02 0.13 0.07 -0.04 1.99 2.17 3huyR1 GLU 83 HG2 0.02 0.16 -0.10 -0.04 2.34 2.37 3huyR1 GLU 83 HG3 0.01 -0.10 -0.18 -0.04 2.34 2.04 3huyR1 LYS 84 H 0.01 0.10 0.11 -0.55 8.42 8.09 3huyR1 LYS 84 HA 0.01 0.08 0.57 -0.75 4.32 4.23 3huyR1 LYS 84 HB2 0.01 0.02 0.03 -0.04 1.87 1.88 3huyR1 LYS 84 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 3huyR1 LYS 84 HG2 0.01 -0.02 0.01 -0.04 1.46 1.43 3huyR1 LYS 84 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3huyR1 LYS 84 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 3huyR1 LYS 84 HD3 0.01 0.02 -0.13 -0.04 1.68 1.54 3huyR1 LYS 84 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3huyR1 LYS 84 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3huyR1 LEU 85 H 0.01 0.08 0.12 -0.55 8.37 8.04 3huyR1 LEU 85 HA 0.01 0.11 0.62 -0.75 4.35 4.34 3huyR1 LEU 85 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 3huyR1 LEU 85 HB3 0.01 -0.06 0.10 -0.04 1.64 1.65 3huyR1 LEU 85 HG 0.00 0.09 -0.52 -0.04 1.64 1.17 3huyR1 LEU 85 HD13 0.00 -0.03 0.07 -0.04 0.93 0.94 3huyR1 LEU 85 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 3huyR1 VAL 86 H 0.00 0.18 0.19 -0.55 8.24 8.06 3huyR1 VAL 86 HA 0.00 0.02 0.57 -0.75 4.13 3.96 3huyR1 VAL 86 HB 0.00 0.03 0.14 -0.04 2.12 2.24 3huyR1 VAL 86 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 3huyR1 VAL 86 HG23 0.00 0.02 0.03 -0.04 0.95 0.97 3huyR1 ARG 87 H 0.00 0.06 0.12 -0.55 8.46 8.10 3huyR1 ARG 87 HA 0.00 -0.04 0.32 -0.75 4.34 3.87 3huyR1 ARG 87 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 3huyR1 ARG 87 HB3 0.00 -0.02 0.04 -0.04 1.80 1.78 3huyR1 ARG 87 HG2 0.00 0.06 -0.31 -0.04 1.67 1.38 3huyR1 ARG 87 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.53 3huyR1 ARG 87 HD2 0.00 -0.03 -0.19 -0.04 3.22 2.96 3huyR1 ARG 87 HD3 0.00 -0.01 -1.11 -0.04 3.22 2.06 3huyR1 LYS 88 H 0.00 0.06 0.03 -0.55 8.42 7.96 3huyR1 LYS 88 HA 0.00 0.10 0.19 -0.75 4.32 3.86 3huyR1 LYS 88 HB2 0.00 0.42 -0.10 -0.04 1.87 2.15 3huyR1 LYS 88 HB3 0.00 -0.06 -0.12 -0.04 1.79 1.57 3huyR1 LYS 88 HG2 0.00 -0.02 0.08 -0.04 1.46 1.47 3huyR1 LYS 88 HG3 0.00 0.04 0.07 -0.04 1.46 1.52 3huyR1 LYS 88 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3huyR1 LYS 88 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3huyR1 LYS 88 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3huyR1 LYS 88 HE3 0.00 0.00 0.02 -0.04 2.99 2.97