============================================================================= 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 3 1.000 41.163 16.526 39.099 -99.200 -91.000 PHE 19 1.000 48.474 27.948 30.109 -99.200 -91.000 TYR 20 0.840 48.016 25.502 25.766 -99.200 -91.000 PHE 32 1.000 58.549 30.894 22.301 -99.200 -91.000 PHE 33 1.000 52.294 27.250 22.713 -99.200 -91.000 PHE 48 1.000 52.764 18.229 33.587 -99.200 -91.000 TRP 59 1.040 53.138 13.706 31.882 -99.200 -91.000 TRP6 59 1.020 51.658 14.316 30.136 -99.200 -91.000 HIS 68 0.900 57.956 21.977 27.034 -99.200 -91.000 PHE 78 1.000 57.224 28.385 32.726 -99.200 -91.000 HIS 84 0.900 49.068 35.007 28.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uvyA1 SER 1 HA 0.03 0.02 0.24 -0.75 4.49 4.03 1uvyA1 SER 1 HB2 0.08 0.16 0.18 -0.04 3.95 4.33 1uvyA1 SER 1 HB3 0.05 0.11 0.11 -0.04 3.93 4.17 1uvyA1 LEU 2 H 0.03 0.28 0.18 -0.55 8.37 8.32 1uvyA1 LEU 2 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1uvyA1 LEU 2 HB2 0.03 0.12 0.18 -0.04 1.64 1.93 1uvyA1 LEU 2 HB3 0.01 -0.03 0.01 -0.04 1.64 1.60 1uvyA1 LEU 2 HG 0.01 0.01 0.09 -0.04 1.64 1.70 1uvyA1 LEU 2 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 1uvyA1 LEU 2 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1uvyA1 PHE 3 H 0.17 0.57 -0.13 -0.55 8.34 8.41 1uvyA1 PHE 3 HA -0.03 0.01 0.28 -0.75 4.62 4.13 1uvyA1 PHE 3 HB2 -0.03 0.05 -0.25 -0.04 3.15 2.89 1uvyA1 PHE 3 HB3 -0.02 0.05 -0.20 -0.04 3.06 2.85 1uvyA1 PHE 3 HD2 -0.02 0.08 -0.13 -0.04 7.28 7.17 1uvyA1 PHE 3 HE2 -0.00 0.03 -0.08 -0.04 7.38 7.29 1uvyA1 PHE 3 HZ 0.01 -0.07 0.04 -0.04 7.32 7.26 1uvyA1 GLU 4 H 0.10 0.27 -0.40 -0.55 8.60 8.02 1uvyA1 GLU 4 HA -0.20 -0.05 0.48 -0.75 4.29 3.77 1uvyA1 GLU 4 HB2 0.02 0.26 0.12 -0.04 2.09 2.45 1uvyA1 GLU 4 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 1uvyA1 GLU 4 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 1uvyA1 GLU 4 HG3 0.15 -0.05 -0.05 -0.04 2.34 2.35 1uvyA1 GLN 5 H -0.01 0.67 0.06 -0.55 8.47 8.64 1uvyA1 GLN 5 HA -0.03 0.02 0.39 -0.75 4.36 3.98 1uvyA1 GLN 5 HB2 -0.02 0.02 0.15 -0.04 2.15 2.26 1uvyA1 GLN 5 HB3 -0.02 -0.08 0.06 -0.04 2.02 1.93 1uvyA1 GLN 5 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1uvyA1 GLN 5 HG3 -0.00 0.24 -0.01 -0.04 2.39 2.58 1uvyA1 GLN 5 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.82 1uvyA1 GLN 5 HE22 0.00 0.10 -0.11 -0.04 7.69 7.63 1uvyA1 LEU 6 H -0.07 0.55 -0.43 -0.55 8.37 7.88 1uvyA1 LEU 6 HA -0.06 0.00 0.38 -0.75 4.35 3.93 1uvyA1 LEU 6 HB2 -0.11 0.16 0.07 -0.04 1.64 1.72 1uvyA1 LEU 6 HB3 -0.08 -0.09 -0.08 -0.04 1.64 1.35 1uvyA1 LEU 6 HG -0.03 0.02 -0.03 -0.04 1.64 1.56 1uvyA1 LEU 6 HD13 0.00 -0.03 -0.16 -0.04 0.93 0.70 1uvyA1 LEU 6 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1uvyA1 GLY 7 H -0.17 0.37 -0.24 -0.55 8.43 7.84 1uvyA1 GLY 7 HA2 -0.12 0.04 0.29 -0.51 4.01 3.72 1uvyA1 GLY 7 HA3 -0.11 0.16 0.89 -0.51 4.01 4.44 1uvyA1 GLY 8 H -0.49 0.43 0.10 -0.55 8.43 7.93 1uvyA1 GLY 8 HA2 -1.37 0.07 0.28 -0.51 4.01 2.48 1uvyA1 GLY 8 HA3 -0.37 0.13 0.60 -0.51 4.01 3.87 1uvyA1 GLN 9 H -0.07 0.19 0.15 -0.55 8.47 8.19 1uvyA1 GLN 9 HA 0.31 0.06 0.34 -0.75 4.36 4.31 1uvyA1 GLN 9 HB2 0.22 0.04 0.18 -0.04 2.15 2.54 1uvyA1 GLN 9 HB3 0.08 -0.04 0.14 -0.04 2.02 2.16 1uvyA1 GLN 9 HG2 0.10 0.03 -0.02 -0.04 2.40 2.47 1uvyA1 GLN 9 HG3 0.12 -0.01 -0.09 -0.04 2.39 2.37 1uvyA1 GLN 9 HE21 0.08 0.03 0.01 -0.04 6.97 7.04 1uvyA1 GLN 9 HE22 0.09 0.01 -0.01 -0.04 7.69 7.73 1uvyA1 ALA 10 H -0.01 0.16 -0.10 -0.55 8.40 7.91 1uvyA1 ALA 10 HA 0.03 0.04 0.43 -0.75 4.34 4.08 1uvyA1 ALA 10 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 1uvyA1 ALA 11 H -0.07 0.32 -0.45 -0.55 8.40 7.65 1uvyA1 ALA 11 HA -0.03 0.05 0.41 -0.75 4.34 4.03 1uvyA1 ALA 11 HB3 -0.09 0.04 -0.10 -0.04 1.41 1.22 1uvyA1 VAL 12 H -0.01 0.45 -0.14 -0.55 8.24 7.98 1uvyA1 VAL 12 HA 0.01 0.05 0.34 -0.75 4.13 3.77 1uvyA1 VAL 12 HB 0.15 0.09 0.04 -0.04 2.12 2.35 1uvyA1 VAL 12 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1uvyA1 VAL 12 HG23 0.14 0.02 -0.09 -0.04 0.95 0.98 1uvyA1 GLN 13 H 0.05 0.45 -0.26 -0.55 8.47 8.16 1uvyA1 GLN 13 HA 0.08 0.01 0.36 -0.75 4.36 4.05 1uvyA1 GLN 13 HB2 0.07 0.11 0.12 -0.04 2.15 2.40 1uvyA1 GLN 13 HB3 0.04 0.11 0.18 -0.04 2.02 2.31 1uvyA1 GLN 13 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.37 1uvyA1 GLN 13 HG3 0.06 -0.04 -0.11 -0.04 2.39 2.27 1uvyA1 GLN 13 HE21 0.08 -0.02 -0.08 -0.04 6.97 6.91 1uvyA1 GLN 13 HE22 0.07 -0.02 -0.09 -0.04 7.69 7.60 1uvyA1 ALA 14 H 0.02 0.68 -0.02 -0.55 8.40 8.54 1uvyA1 ALA 14 HA 0.03 -0.05 0.33 -0.75 4.34 3.90 1uvyA1 ALA 14 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 1uvyA1 VAL 15 H 0.01 0.53 -0.35 -0.55 8.24 7.89 1uvyA1 VAL 15 HA 0.01 0.05 0.39 -0.75 4.13 3.82 1uvyA1 VAL 15 HB -0.02 0.07 0.11 -0.04 2.12 2.24 1uvyA1 VAL 15 HG13 -0.07 -0.03 -0.20 -0.04 0.97 0.63 1uvyA1 VAL 15 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1uvyA1 THR 16 H 0.04 0.65 -0.12 -0.55 8.28 8.30 1uvyA1 THR 16 HA 0.06 -0.01 0.42 -0.75 4.39 4.11 1uvyA1 THR 16 HB 0.12 0.11 0.19 -0.04 4.32 4.71 1uvyA1 THR 16 HG23 0.32 -0.03 -0.05 -0.04 1.22 1.41 1uvyA1 ALA 17 H 0.09 0.68 -0.09 -0.55 8.40 8.54 1uvyA1 ALA 17 HA 0.14 -0.04 0.40 -0.75 4.34 4.08 1uvyA1 ALA 17 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1uvyA1 GLN 18 H 0.05 0.58 -0.13 -0.55 8.47 8.43 1uvyA1 GLN 18 HA 0.02 -0.03 0.41 -0.75 4.36 4.00 1uvyA1 GLN 18 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 1uvyA1 GLN 18 HB3 0.04 0.16 0.13 -0.04 2.02 2.30 1uvyA1 GLN 18 HG2 0.02 0.06 -0.00 -0.04 2.40 2.44 1uvyA1 GLN 18 HG3 0.03 -0.03 -0.15 -0.04 2.39 2.20 1uvyA1 GLN 18 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1uvyA1 GLN 18 HE22 0.02 0.00 -0.03 -0.04 7.69 7.63 1uvyA1 PHE 19 H 0.13 0.44 -0.41 -0.55 8.34 7.94 1uvyA1 PHE 19 HA -0.14 0.08 0.33 -0.75 4.62 4.14 1uvyA1 PHE 19 HB2 -0.15 0.10 0.11 -0.04 3.15 3.17 1uvyA1 PHE 19 HB3 -0.29 0.31 0.26 -0.04 3.06 3.30 1uvyA1 PHE 19 HD2 -0.46 0.03 -0.26 -0.04 7.28 6.55 1uvyA1 PHE 19 HE2 -0.23 0.07 -0.11 -0.04 7.38 7.07 1uvyA1 PHE 19 HZ -0.23 -0.03 -0.15 -0.04 7.32 6.87 1uvyA1 TYR 20 H -0.12 0.58 -0.02 -0.55 8.29 8.18 1uvyA1 TYR 20 HA -0.56 0.02 0.46 -0.75 4.56 3.72 1uvyA1 TYR 20 HB2 -0.12 0.12 0.13 -0.04 3.06 3.15 1uvyA1 TYR 20 HB3 -0.25 -0.06 0.01 -0.04 2.98 2.65 1uvyA1 TYR 20 HD2 -0.43 0.02 -0.05 -0.04 7.15 6.66 1uvyA1 TYR 20 HE2 -0.19 0.02 -0.12 -0.04 6.85 6.52 1uvyA1 ALA 21 H -0.03 0.49 -0.26 -0.55 8.40 8.05 1uvyA1 ALA 21 HA -0.05 -0.01 0.40 -0.75 4.34 3.92 1uvyA1 ALA 21 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1uvyA1 ASN 22 H -0.10 0.80 -0.06 -0.55 8.53 8.63 1uvyA1 ASN 22 HA -0.07 -0.03 0.30 -0.75 4.76 4.20 1uvyA1 ASN 22 HB2 -0.06 0.19 0.16 -0.04 2.88 3.13 1uvyA1 ASN 22 HB3 0.24 -0.11 0.06 -0.04 2.79 2.95 1uvyA1 ASN 22 HD21 0.05 -0.09 -0.08 -0.04 7.03 6.87 1uvyA1 ASN 22 HD22 0.10 0.22 0.09 -0.04 7.74 8.11 1uvyA1 ILE 23 H -0.41 0.27 -0.73 -0.55 8.25 6.84 1uvyA1 ILE 23 HA -0.81 0.01 0.54 -0.75 4.18 3.16 1uvyA1 ILE 23 HB -0.50 0.12 0.20 -0.04 1.89 1.67 1uvyA1 ILE 23 HG12 -0.52 -0.10 -0.03 -0.04 1.49 0.80 1uvyA1 ILE 23 HG13 -0.83 0.20 -0.03 -0.04 1.21 0.51 1uvyA1 ILE 23 HG23 -0.30 -0.03 -0.20 -0.04 0.93 0.36 1uvyA1 ILE 23 HD13 -1.26 -0.04 -0.13 -0.04 0.88 -0.59 1uvyA1 GLN 24 H -0.19 0.67 0.13 -0.55 8.47 8.53 1uvyA1 GLN 24 HA -0.04 0.00 0.40 -0.75 4.36 3.97 1uvyA1 GLN 24 HB2 -0.06 0.06 0.12 -0.04 2.15 2.23 1uvyA1 GLN 24 HB3 -0.03 -0.06 0.11 -0.04 2.02 2.00 1uvyA1 GLN 24 HG2 -0.07 -0.02 0.05 -0.04 2.40 2.32 1uvyA1 GLN 24 HG3 -0.12 0.21 0.11 -0.04 2.39 2.56 1uvyA1 GLN 24 HE21 0.02 -0.04 0.06 -0.04 6.97 6.97 1uvyA1 GLN 24 HE22 0.05 0.08 0.02 -0.04 7.69 7.80 1uvyA1 ALA 25 H -0.13 0.34 -0.67 -0.55 8.40 7.39 1uvyA1 ALA 25 HA -0.02 0.08 0.63 -0.75 4.34 4.28 1uvyA1 ALA 25 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.36 1uvyA1 ASP 26 H -0.10 0.65 -0.36 -0.55 8.40 8.04 1uvyA1 ASP 26 HA 0.04 0.11 0.97 -0.75 4.63 5.00 1uvyA1 ASP 26 HB2 0.16 0.15 0.08 -0.04 2.71 3.05 1uvyA1 ASP 26 HB3 -0.01 0.06 0.21 -0.04 2.70 2.92 1uvyA1 ALA 27 H 0.03 0.24 0.12 -0.55 8.40 8.24 1uvyA1 ALA 27 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1uvyA1 ALA 27 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1uvyA1 THR 28 H 0.05 0.10 -0.13 -0.55 8.28 7.76 1uvyA1 THR 28 HA 0.04 0.09 0.30 -0.75 4.39 4.07 1uvyA1 THR 28 HB 0.08 -0.00 0.09 -0.04 4.32 4.44 1uvyA1 THR 28 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 1uvyA1 VAL 29 H 0.10 0.21 -0.42 -0.55 8.24 7.59 1uvyA1 VAL 29 HA 0.35 0.15 0.81 -0.75 4.13 4.68 1uvyA1 VAL 29 HB 0.28 -0.02 0.03 -0.04 2.12 2.36 1uvyA1 VAL 29 HG13 0.18 -0.02 -0.16 -0.04 0.97 0.93 1uvyA1 VAL 29 HG23 0.08 0.02 -0.12 -0.04 0.95 0.89 1uvyA1 ALA 30 H 0.09 0.45 0.15 -0.55 8.40 8.53 1uvyA1 ALA 30 HA 0.15 0.01 0.23 -0.75 4.34 3.97 1uvyA1 ALA 30 HB3 0.03 0.05 0.03 -0.04 1.41 1.47 1uvyA1 THR 31 H 0.03 0.15 -0.42 -0.55 8.28 7.49 1uvyA1 THR 31 HA -0.02 0.03 0.30 -0.75 4.39 3.94 1uvyA1 THR 31 HB -0.30 -0.00 -0.04 -0.04 4.32 3.94 1uvyA1 THR 31 HG23 -0.19 0.00 -0.12 -0.04 1.22 0.88 1uvyA1 PHE 32 H 0.10 0.31 -0.15 -0.55 8.34 8.05 1uvyA1 PHE 32 HA -0.10 0.07 0.38 -0.75 4.62 4.21 1uvyA1 PHE 32 HB2 -0.32 0.03 0.03 -0.04 3.15 2.85 1uvyA1 PHE 32 HB3 -0.33 0.02 0.04 -0.04 3.06 2.74 1uvyA1 PHE 32 HD2 -0.02 0.21 0.11 -0.04 7.28 7.54 1uvyA1 PHE 32 HE2 0.02 0.04 -0.03 -0.04 7.38 7.36 1uvyA1 PHE 32 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.25 1uvyA1 PHE 33 H 0.28 0.31 -0.41 -0.55 8.34 7.97 1uvyA1 PHE 33 HA 0.06 0.13 0.60 -0.75 4.62 4.65 1uvyA1 PHE 33 HB2 0.04 0.15 0.07 -0.04 3.15 3.37 1uvyA1 PHE 33 HB3 0.01 -0.10 0.14 -0.04 3.06 3.07 1uvyA1 PHE 33 HD2 0.03 0.04 -0.08 -0.04 7.28 7.23 1uvyA1 PHE 33 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.24 1uvyA1 PHE 33 HZ 0.15 -0.02 -0.09 -0.04 7.32 7.32 1uvyA1 ASN 34 H 0.04 0.49 -0.56 -0.55 8.53 7.96 1uvyA1 ASN 34 HA 0.05 -0.04 0.50 -0.75 4.76 4.52 1uvyA1 ASN 34 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 1uvyA1 ASN 34 HB3 0.00 -0.08 -0.00 -0.04 2.79 2.66 1uvyA1 ASN 34 HD21 -0.03 -0.10 0.03 -0.04 7.03 6.89 1uvyA1 ASN 34 HD22 -0.03 -0.03 0.03 -0.04 7.74 7.67 1uvyA1 GLY 35 H 0.03 0.10 0.21 -0.55 8.43 8.23 1uvyA1 GLY 35 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 1uvyA1 GLY 35 HA3 0.01 0.05 0.39 -0.51 4.01 3.94 1uvyA1 ILE 36 H 0.06 0.33 -0.25 -0.55 8.25 7.84 1uvyA1 ILE 36 HA 0.03 0.14 0.79 -0.75 4.18 4.39 1uvyA1 ILE 36 HB 0.19 0.15 -0.01 -0.04 1.89 2.18 1uvyA1 ILE 36 HG12 0.04 0.16 -0.48 -0.04 1.49 1.17 1uvyA1 ILE 36 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.13 1uvyA1 ILE 36 HG23 0.14 -0.04 -0.22 -0.04 0.93 0.77 1uvyA1 ILE 36 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 1uvyA1 ASP 37 H 0.01 0.19 0.10 -0.55 8.40 8.15 1uvyA1 ASP 37 HA -0.00 0.10 0.53 -0.75 4.63 4.50 1uvyA1 ASP 37 HB2 0.00 0.11 0.14 -0.04 2.71 2.92 1uvyA1 ASP 37 HB3 -0.00 -0.05 0.22 -0.04 2.70 2.82 1uvyA1 MET 38 H -0.02 0.28 0.27 -0.55 8.47 8.45 1uvyA1 MET 38 HA -0.17 0.08 0.45 -0.75 4.52 4.13 1uvyA1 MET 38 HB2 -0.04 0.02 0.14 -0.04 2.15 2.24 1uvyA1 MET 38 HB3 -0.08 -0.01 0.03 -0.04 2.03 1.93 1uvyA1 MET 38 HG2 -0.02 0.12 0.14 -0.04 2.63 2.83 1uvyA1 MET 38 HG3 -0.05 0.02 0.04 -0.04 2.56 2.53 1uvyA1 MET 38 HE3 -0.37 -0.01 -0.01 -0.04 2.10 1.68 1uvyA1 PRO 39 HA -0.00 0.12 0.52 -0.51 4.44 4.56 1uvyA1 PRO 39 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 1uvyA1 PRO 39 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1uvyA1 PRO 39 HG2 0.00 0.08 0.05 -0.04 2.03 2.12 1uvyA1 PRO 39 HG3 0.00 0.08 0.03 -0.04 2.03 2.10 1uvyA1 PRO 39 HD2 -0.01 0.07 0.11 -0.04 3.68 3.80 1uvyA1 PRO 39 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 1uvyA1 ASN 40 H -0.02 0.18 -0.50 -0.55 8.53 7.64 1uvyA1 ASN 40 HA 0.02 0.09 0.55 -0.75 4.76 4.67 1uvyA1 ASN 40 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 1uvyA1 ASN 40 HB3 -0.00 0.14 0.09 -0.04 2.79 2.97 1uvyA1 ASN 40 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 1uvyA1 ASN 40 HD22 0.03 0.01 0.02 -0.04 7.74 7.75 1uvyA1 GLN 41 H -0.11 0.49 -0.01 -0.55 8.47 8.29 1uvyA1 GLN 41 HA -0.08 0.02 0.41 -0.75 4.36 3.95 1uvyA1 GLN 41 HB2 -0.45 0.06 0.18 -0.04 2.15 1.90 1uvyA1 GLN 41 HB3 -1.16 -0.00 -0.03 -0.04 2.02 0.78 1uvyA1 GLN 41 HG2 -0.05 0.04 -0.01 -0.04 2.40 2.34 1uvyA1 GLN 41 HG3 -0.03 0.03 -0.08 -0.04 2.39 2.27 1uvyA1 GLN 41 HE21 0.07 0.00 -0.03 -0.04 6.97 6.97 1uvyA1 GLN 41 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.55 1uvyA1 THR 42 H -0.12 0.53 -0.29 -0.55 8.28 7.85 1uvyA1 THR 42 HA 0.25 0.04 0.27 -0.75 4.39 4.20 1uvyA1 THR 42 HB 0.04 0.10 0.11 -0.04 4.32 4.53 1uvyA1 THR 42 HG23 0.12 -0.02 -0.17 -0.04 1.22 1.10 1uvyA1 ASN 43 H 0.05 0.36 -0.28 -0.55 8.53 8.11 1uvyA1 ASN 43 HA 0.10 0.04 0.43 -0.75 4.76 4.57 1uvyA1 ASN 43 HB2 0.07 0.05 0.21 -0.04 2.88 3.17 1uvyA1 ASN 43 HB3 0.09 -0.05 -0.01 -0.04 2.79 2.78 1uvyA1 ASN 43 HD21 0.04 -0.08 0.00 -0.04 7.03 6.95 1uvyA1 ASN 43 HD22 0.04 -0.03 -0.00 -0.04 7.74 7.71 1uvyA1 LYS 44 H 0.11 0.72 -0.01 -0.55 8.42 8.68 1uvyA1 LYS 44 HA 0.32 0.00 0.42 -0.75 4.32 4.30 1uvyA1 LYS 44 HB2 0.16 0.10 0.14 -0.04 1.87 2.23 1uvyA1 LYS 44 HB3 0.36 -0.04 -0.02 -0.04 1.79 2.05 1uvyA1 LYS 44 HG2 0.13 0.05 0.06 -0.04 1.46 1.66 1uvyA1 LYS 44 HG3 0.16 0.00 0.00 -0.04 1.46 1.59 1uvyA1 LYS 44 HD2 0.39 -0.05 0.04 -0.04 1.69 2.03 1uvyA1 LYS 44 HD3 0.23 -0.02 0.02 -0.04 1.68 1.87 1uvyA1 LYS 44 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1uvyA1 LYS 44 HE3 0.07 0.02 0.00 -0.04 2.99 3.04 1uvyA1 THR 45 H 0.16 0.57 -0.10 -0.55 8.28 8.36 1uvyA1 THR 45 HA 0.08 -0.01 0.33 -0.75 4.39 4.02 1uvyA1 THR 45 HB 0.36 0.14 0.10 -0.04 4.32 4.87 1uvyA1 THR 45 HG23 0.21 -0.02 -0.11 -0.04 1.22 1.26 1uvyA1 ALA 46 H 0.16 0.50 -0.36 -0.55 8.40 8.16 1uvyA1 ALA 46 HA 0.09 -0.01 0.30 -0.75 4.34 3.97 1uvyA1 ALA 46 HB3 0.12 0.04 0.08 -0.04 1.41 1.61 1uvyA1 ALA 47 H 0.18 0.59 -0.09 -0.55 8.40 8.54 1uvyA1 ALA 47 HA 0.14 -0.04 0.34 -0.75 4.34 4.03 1uvyA1 ALA 47 HB3 0.38 0.03 0.13 -0.04 1.41 1.92 1uvyA1 PHE 48 H 0.13 0.64 -0.18 -0.55 8.34 8.38 1uvyA1 PHE 48 HA -0.30 -0.06 0.36 -0.75 4.62 3.87 1uvyA1 PHE 48 HB2 -1.49 -0.02 0.05 -0.04 3.15 1.65 1uvyA1 PHE 48 HB3 -0.41 0.15 0.15 -0.04 3.06 2.91 1uvyA1 PHE 48 HD2 -1.46 0.01 -0.07 -0.04 7.28 5.72 1uvyA1 PHE 48 HE2 -0.28 0.02 -0.04 -0.04 7.38 7.04 1uvyA1 PHE 48 HZ -0.15 0.00 -0.03 -0.04 7.32 7.10 1uvyA1 LEU 49 H -0.01 0.71 -0.06 -0.55 8.37 8.47 1uvyA1 LEU 49 HA -0.28 0.01 0.45 -0.75 4.35 3.77 1uvyA1 LEU 49 HB2 -0.00 0.10 0.11 -0.04 1.64 1.82 1uvyA1 LEU 49 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.45 1uvyA1 LEU 49 HG 0.11 -0.01 -0.02 -0.04 1.64 1.68 1uvyA1 LEU 49 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1uvyA1 LEU 49 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 1uvyA1 CYS 50 H -0.03 0.71 -0.06 -0.55 8.50 8.58 1uvyA1 CYS 50 HA -0.03 -0.04 0.37 -0.75 4.58 4.12 1uvyA1 CYS 50 HB2 -0.08 0.22 0.13 -0.04 2.97 3.19 1uvyA1 CYS 50 HB3 -0.48 -0.11 -0.00 -0.04 2.97 2.33 1uvyA1 ALA 51 H -0.15 0.52 -0.23 -0.55 8.40 7.99 1uvyA1 ALA 51 HA -0.17 0.11 0.28 -0.75 4.34 3.80 1uvyA1 ALA 51 HB3 -0.06 0.05 0.12 -0.04 1.41 1.48 1uvyA1 ALA 52 H -0.41 0.53 -0.02 -0.55 8.40 7.96 1uvyA1 ALA 52 HA -0.20 0.03 0.43 -0.75 4.34 3.85 1uvyA1 ALA 52 HB3 -0.43 -0.00 0.09 -0.04 1.41 1.03 1uvyA1 LEU 53 H -0.14 0.55 -0.38 -0.55 8.37 7.85 1uvyA1 LEU 53 HA -0.03 0.08 0.63 -0.75 4.35 4.28 1uvyA1 LEU 53 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 1uvyA1 LEU 53 HB3 0.10 -0.24 0.05 -0.04 1.64 1.51 1uvyA1 LEU 53 HG -0.06 0.09 -0.02 -0.04 1.64 1.61 1uvyA1 LEU 53 HD13 0.04 -0.04 -0.19 -0.04 0.93 0.70 1uvyA1 LEU 53 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1uvyA1 GLY 54 H -0.12 0.47 -0.40 -0.55 8.43 7.84 1uvyA1 GLY 54 HA2 -0.06 0.06 0.30 -0.51 4.01 3.80 1uvyA1 GLY 54 HA3 -0.01 -0.00 0.90 -0.51 4.01 4.39 1uvyA1 GLY 55 H -0.33 0.78 0.16 -0.55 8.43 8.49 1uvyA1 GLY 55 HA2 -0.73 -0.05 0.27 -0.51 4.01 3.00 1uvyA1 GLY 55 HA3 -0.85 -0.05 0.11 -0.51 4.01 2.71 1uvyA1 PRO 56 HA -0.06 0.12 0.43 -0.51 4.44 4.42 1uvyA1 PRO 56 HB2 -0.03 -0.06 0.11 -0.04 2.28 2.25 1uvyA1 PRO 56 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1uvyA1 PRO 56 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 1uvyA1 PRO 56 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1uvyA1 PRO 56 HD2 -0.26 0.04 0.15 -0.04 3.68 3.56 1uvyA1 PRO 56 HD3 -0.42 0.08 0.19 -0.04 3.65 3.46 1uvyA1 ASN 57 H -0.08 0.06 -0.02 -0.55 8.53 7.94 1uvyA1 ASN 57 HA -0.02 0.06 0.58 -0.75 4.76 4.64 1uvyA1 ASN 57 HB2 0.01 0.02 0.04 -0.04 2.88 2.90 1uvyA1 ASN 57 HB3 -0.00 0.02 0.05 -0.04 2.79 2.82 1uvyA1 ASN 57 HD21 0.02 -0.02 0.03 -0.04 7.03 7.01 1uvyA1 ASN 57 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 1uvyA1 ALA 58 H -0.01 0.12 0.15 -0.55 8.40 8.12 1uvyA1 ALA 58 HA 0.01 0.09 0.41 -0.75 4.34 4.10 1uvyA1 ALA 58 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1uvyA1 TRP 59 H 0.22 0.11 0.11 -0.55 7.97 7.87 1uvyA1 TRP 59 HA 0.03 -0.00 0.43 -0.75 4.62 4.32 1uvyA1 TRP 59 HB2 -0.00 0.04 0.11 -0.04 3.23 3.33 1uvyA1 TRP 59 HB3 0.06 0.01 0.11 -0.04 3.23 3.36 1uvyA1 TRP 59 HD1 0.21 -0.02 -0.16 -0.04 7.22 7.21 1uvyA1 TRP 59 HE1 0.10 0.30 -0.21 -0.04 10.20 10.35 1uvyA1 TRP 59 HE3 0.13 0.07 -0.14 -0.04 7.59 7.61 1uvyA1 TRP 59 HZ2 0.03 0.04 -0.13 -0.04 7.44 7.34 1uvyA1 TRP 59 HZ3 0.13 0.05 0.07 -0.04 7.13 7.34 1uvyA1 TRP 59 HH2 0.08 -0.03 -0.02 -0.04 7.19 7.17 1uvyA1 THR 60 H -0.57 -0.04 0.20 -0.55 8.28 7.32 1uvyA1 THR 60 HA -0.28 0.23 0.91 -0.75 4.39 4.49 1uvyA1 THR 60 HB -0.23 -0.01 0.01 -0.04 4.32 4.05 1uvyA1 THR 60 HG23 -0.10 0.05 -0.11 -0.04 1.22 1.02 1uvyA1 GLY 61 H -1.64 -0.10 0.12 -0.55 8.43 6.27 1uvyA1 GLY 61 HA2 -0.53 -0.00 0.28 -0.51 4.01 3.25 1uvyA1 GLY 61 HA3 -1.37 -0.01 0.32 -0.51 4.01 2.44 1uvyA1 ARG 62 H -0.02 0.02 0.10 -0.55 8.46 8.00 1uvyA1 ARG 62 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1uvyA1 ARG 62 HB2 0.11 -0.00 -0.02 -0.04 1.90 1.95 1uvyA1 ARG 62 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 1uvyA1 ARG 62 HG2 -0.01 0.04 0.04 -0.04 1.67 1.70 1uvyA1 ARG 62 HG3 -0.01 -0.10 0.11 -0.04 1.67 1.62 1uvyA1 ARG 62 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1uvyA1 ARG 62 HD3 0.00 0.05 0.01 -0.04 3.22 3.25 1uvyA1 ASN 63 H 0.08 0.12 0.14 -0.55 8.53 8.32 1uvyA1 ASN 63 HA 0.21 0.16 0.60 -0.75 4.76 4.98 1uvyA1 ASN 63 HB2 0.08 0.12 0.13 -0.04 2.88 3.17 1uvyA1 ASN 63 HB3 0.06 -0.01 0.19 -0.04 2.79 2.99 1uvyA1 ASN 63 HD21 0.06 0.03 0.02 -0.04 7.03 7.10 1uvyA1 ASN 63 HD22 0.07 0.09 0.04 -0.04 7.74 7.90 1uvyA1 LEU 64 H 0.14 0.22 0.15 -0.55 8.37 8.33 1uvyA1 LEU 64 HA 0.10 0.08 0.35 -0.75 4.35 4.12 1uvyA1 LEU 64 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.61 1uvyA1 LEU 64 HB3 0.08 0.07 -0.08 -0.04 1.64 1.67 1uvyA1 LEU 64 HG -0.30 0.05 0.02 -0.04 1.64 1.37 1uvyA1 LEU 64 HD13 -1.02 0.01 -0.04 -0.04 0.93 -0.17 1uvyA1 LEU 64 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 1uvyA1 LYS 65 H 0.07 0.04 -0.09 -0.55 8.42 7.89 1uvyA1 LYS 65 HA 0.06 0.46 0.48 -0.75 4.32 4.56 1uvyA1 LYS 65 HB2 0.03 -0.03 0.10 -0.04 1.87 1.94 1uvyA1 LYS 65 HB3 0.04 -0.12 0.05 -0.04 1.79 1.73 1uvyA1 LYS 65 HG2 0.03 0.01 -0.23 -0.04 1.46 1.23 1uvyA1 LYS 65 HG3 0.01 0.12 0.04 -0.04 1.46 1.59 1uvyA1 LYS 65 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1uvyA1 LYS 65 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1uvyA1 LYS 65 HE2 0.00 0.09 -0.04 -0.04 2.99 3.00 1uvyA1 LYS 65 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1uvyA1 GLU 66 H 0.06 -0.06 -0.41 -0.55 8.60 7.65 1uvyA1 GLU 66 HA 0.03 0.07 0.41 -0.75 4.29 4.04 1uvyA1 GLU 66 HB2 0.03 -0.06 0.06 -0.04 2.09 2.09 1uvyA1 GLU 66 HB3 0.04 0.07 0.12 -0.04 1.99 2.17 1uvyA1 GLU 66 HG2 0.01 0.07 -0.27 -0.04 2.34 2.11 1uvyA1 GLU 66 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 1uvyA1 VAL 67 H 0.02 0.52 -0.04 -0.55 8.24 8.19 1uvyA1 VAL 67 HA -0.07 -0.02 0.40 -0.75 4.13 3.69 1uvyA1 VAL 67 HB -0.20 0.03 0.12 -0.04 2.12 2.03 1uvyA1 VAL 67 HG13 -0.48 -0.01 -0.20 -0.04 0.97 0.23 1uvyA1 VAL 67 HG23 0.00 0.01 -0.10 -0.04 0.95 0.81 1uvyA1 HIS 68 H 0.07 0.55 -0.24 -0.55 8.41 8.25 1uvyA1 HIS 68 HA -0.02 0.14 0.67 -0.75 4.63 4.66 1uvyA1 HIS 68 HB2 -0.02 0.26 0.13 -0.04 3.26 3.59 1uvyA1 HIS 68 HB3 -0.03 -0.08 0.17 -0.04 3.20 3.21 1uvyA1 HIS 68 HD2 -0.04 -0.01 -0.06 -0.04 6.97 6.81 1uvyA1 HIS 68 HE1 -0.09 -0.11 -0.07 -0.04 7.75 7.44 1uvyA1 ALA 69 H 0.03 0.30 -0.36 -0.55 8.40 7.83 1uvyA1 ALA 69 HA 0.04 -0.02 0.45 -0.75 4.34 4.05 1uvyA1 ALA 69 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1uvyA1 ASN 70 H 0.03 0.06 0.18 -0.55 8.53 8.25 1uvyA1 ASN 70 HA 0.03 -0.09 0.41 -0.75 4.76 4.35 1uvyA1 ASN 70 HB2 0.02 0.21 0.07 -0.04 2.88 3.14 1uvyA1 ASN 70 HB3 0.02 -0.04 0.13 -0.04 2.79 2.87 1uvyA1 ASN 70 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1uvyA1 ASN 70 HD22 0.01 0.08 -0.11 -0.04 7.74 7.68 1uvyA1 MET 71 H 0.06 -0.23 0.16 -0.55 8.47 7.91 1uvyA1 MET 71 HA 0.08 0.24 0.83 -0.75 4.52 4.92 1uvyA1 MET 71 HB2 0.06 0.32 -0.25 -0.04 2.15 2.24 1uvyA1 MET 71 HB3 0.03 -0.16 -0.03 -0.04 2.03 1.83 1uvyA1 MET 71 HG2 0.08 -0.08 0.09 -0.04 2.63 2.69 1uvyA1 MET 71 HG3 0.03 0.12 0.05 -0.04 2.56 2.72 1uvyA1 MET 71 HE3 -0.10 0.03 -0.01 -0.04 2.10 1.97 1uvyA1 GLY 72 H 0.08 -0.16 0.17 -0.55 8.43 7.97 1uvyA1 GLY 72 HA2 0.11 0.01 0.26 -0.51 4.01 3.87 1uvyA1 GLY 72 HA3 0.20 0.15 0.43 -0.51 4.01 4.28 1uvyA1 VAL 73 H 0.03 0.14 -0.16 -0.55 8.24 7.69 1uvyA1 VAL 73 HA -0.06 0.08 0.55 -0.75 4.13 3.94 1uvyA1 VAL 73 HB -0.07 0.19 0.05 -0.04 2.12 2.25 1uvyA1 VAL 73 HG13 -0.08 -0.00 -0.16 -0.04 0.97 0.69 1uvyA1 VAL 73 HG23 -0.51 0.01 -0.08 -0.04 0.95 0.33 1uvyA1 SER 74 H 0.09 0.12 0.25 -0.55 8.46 8.38 1uvyA1 SER 74 HA 0.04 0.28 0.80 -0.75 4.49 4.86 1uvyA1 SER 74 HB2 0.05 0.05 0.18 -0.04 3.95 4.19 1uvyA1 SER 74 HB3 0.09 0.17 0.13 -0.04 3.93 4.28 1uvyA1 ASN 75 H 0.03 0.31 0.18 -0.55 8.53 8.50 1uvyA1 ASN 75 HA 0.06 0.11 0.39 -0.75 4.76 4.57 1uvyA1 ASN 75 HB2 0.02 -0.01 0.15 -0.04 2.88 3.00 1uvyA1 ASN 75 HB3 0.03 0.04 -0.01 -0.04 2.79 2.81 1uvyA1 ASN 75 HD21 -0.02 0.06 0.00 -0.04 7.03 7.03 1uvyA1 ASN 75 HD22 -0.00 -0.01 0.06 -0.04 7.74 7.75 1uvyA1 ALA 76 H 0.05 0.10 -0.07 -0.55 8.40 7.94 1uvyA1 ALA 76 HA 0.05 0.11 0.39 -0.75 4.34 4.14 1uvyA1 ALA 76 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1uvyA1 GLN 77 H 0.09 0.02 -0.20 -0.55 8.47 7.83 1uvyA1 GLN 77 HA 0.09 0.06 0.33 -0.75 4.36 4.08 1uvyA1 GLN 77 HB2 0.09 -0.08 0.19 -0.04 2.15 2.31 1uvyA1 GLN 77 HB3 0.08 0.08 0.04 -0.04 2.02 2.17 1uvyA1 GLN 77 HG2 0.25 0.20 0.11 -0.04 2.40 2.92 1uvyA1 GLN 77 HG3 0.13 -0.10 0.08 -0.04 2.39 2.46 1uvyA1 GLN 77 HE21 0.23 0.07 0.09 -0.04 6.97 7.32 1uvyA1 GLN 77 HE22 0.20 0.11 0.10 -0.04 7.69 8.06 1uvyA1 PHE 78 H 0.17 0.60 -0.13 -0.55 8.34 8.42 1uvyA1 PHE 78 HA -0.03 0.02 0.33 -0.75 4.62 4.20 1uvyA1 PHE 78 HB2 -0.05 0.04 0.03 -0.04 3.15 3.12 1uvyA1 PHE 78 HB3 -0.02 0.05 0.10 -0.04 3.06 3.15 1uvyA1 PHE 78 HD2 -0.06 0.02 -0.16 -0.04 7.28 7.04 1uvyA1 PHE 78 HE2 -0.06 0.03 -0.12 -0.04 7.38 7.19 1uvyA1 PHE 78 HZ -0.03 0.11 -0.20 -0.04 7.32 7.16 1uvyA1 THR 79 H 0.16 0.69 -0.14 -0.55 8.28 8.44 1uvyA1 THR 79 HA 0.10 -0.03 0.36 -0.75 4.39 4.06 1uvyA1 THR 79 HB 0.05 0.25 0.25 -0.04 4.32 4.84 1uvyA1 THR 79 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.04 1uvyA1 THR 80 H 0.02 0.52 -0.19 -0.55 8.28 8.08 1uvyA1 THR 80 HA -0.07 -0.01 0.39 -0.75 4.39 3.94 1uvyA1 THR 80 HB 0.05 0.23 0.17 -0.04 4.32 4.73 1uvyA1 THR 80 HG23 0.10 -0.02 -0.19 -0.04 1.22 1.07 1uvyA1 VAL 81 H -0.05 0.53 -0.11 -0.55 8.24 8.07 1uvyA1 VAL 81 HA 0.18 0.03 0.41 -0.75 4.13 4.00 1uvyA1 VAL 81 HB -0.32 0.16 0.17 -0.04 2.12 2.09 1uvyA1 VAL 81 HG13 -0.11 -0.01 -0.13 -0.04 0.97 0.68 1uvyA1 VAL 81 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1uvyA1 ILE 82 H -0.20 0.64 -0.08 -0.55 8.25 8.06 1uvyA1 ILE 82 HA -0.06 -0.01 0.33 -0.75 4.18 3.68 1uvyA1 ILE 82 HB -0.02 0.20 0.18 -0.04 1.89 2.21 1uvyA1 ILE 82 HG12 -0.41 0.14 -0.03 -0.04 1.49 1.16 1uvyA1 ILE 82 HG13 0.16 -0.04 -0.05 -0.04 1.21 1.24 1uvyA1 ILE 82 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1uvyA1 ILE 82 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.69 1uvyA1 GLY 83 H -0.07 0.56 -0.29 -0.55 8.43 8.09 1uvyA1 GLY 83 HA2 -0.05 -0.06 0.39 -0.51 4.01 3.78 1uvyA1 GLY 83 HA3 -0.13 0.07 0.31 -0.51 4.01 3.75 1uvyA1 HIS 84 H -0.00 0.50 -0.33 -0.55 8.41 8.03 1uvyA1 HIS 84 HA 0.01 -0.00 0.51 -0.75 4.63 4.39 1uvyA1 HIS 84 HB2 -0.08 0.14 0.18 -0.04 3.26 3.46 1uvyA1 HIS 84 HB3 -0.12 0.02 0.02 -0.04 3.20 3.07 1uvyA1 HIS 84 HD2 -0.09 -0.11 -0.29 -0.04 6.97 6.44 1uvyA1 HIS 84 HE1 -0.03 -0.06 -0.01 -0.04 7.75 7.61 1uvyA1 LEU 85 H 0.19 0.51 -0.17 -0.55 8.37 8.35 1uvyA1 LEU 85 HA 0.07 0.05 0.48 -0.75 4.35 4.19 1uvyA1 LEU 85 HB2 -0.59 -0.02 0.03 -0.04 1.64 1.02 1uvyA1 LEU 85 HB3 -0.09 0.21 0.20 -0.04 1.64 1.92 1uvyA1 LEU 85 HG -0.16 -0.04 -0.34 -0.04 1.64 1.06 1uvyA1 LEU 85 HD13 -0.53 -0.01 -0.05 -0.04 0.93 0.31 1uvyA1 LEU 85 HD23 -0.22 -0.00 -0.08 -0.04 0.89 0.55 1uvyA1 ARG 86 H -0.00 0.49 -0.08 -0.55 8.46 8.31 1uvyA1 ARG 86 HA -0.03 0.01 0.37 -0.75 4.34 3.94 1uvyA1 ARG 86 HB2 -0.03 -0.00 0.04 -0.04 1.90 1.87 1uvyA1 ARG 86 HB3 -0.03 0.10 0.14 -0.04 1.80 1.97 1uvyA1 ARG 86 HG2 -0.02 0.02 -0.32 -0.04 1.67 1.31 1uvyA1 ARG 86 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.50 1uvyA1 ARG 86 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.14 1uvyA1 ARG 86 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1uvyA1 SER 87 H 0.00 0.65 -0.11 -0.55 8.46 8.45 1uvyA1 SER 87 HA -0.00 0.01 0.45 -0.75 4.49 4.19 1uvyA1 SER 87 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1uvyA1 SER 87 HB3 -0.01 0.07 0.13 -0.04 3.93 4.08 1uvyA1 ALA 88 H 0.06 0.44 -0.33 -0.55 8.40 8.03 1uvyA1 ALA 88 HA 0.03 -0.02 0.26 -0.75 4.34 3.85 1uvyA1 ALA 88 HB3 0.06 0.06 0.05 -0.04 1.41 1.54 1uvyA1 LEU 89 H -0.02 0.63 -0.18 -0.55 8.37 8.26 1uvyA1 LEU 89 HA -0.02 0.01 0.40 -0.75 4.35 3.99 1uvyA1 LEU 89 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 1uvyA1 LEU 89 HB3 -0.03 -0.11 -0.01 -0.04 1.64 1.45 1uvyA1 LEU 89 HG -0.07 0.12 0.03 -0.04 1.64 1.67 1uvyA1 LEU 89 HD13 -0.07 -0.03 -0.12 -0.04 0.93 0.67 1uvyA1 LEU 89 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1uvyA1 THR 90 H -0.01 0.52 -0.29 -0.55 8.28 7.96 1uvyA1 THR 90 HA -0.01 0.05 0.34 -0.75 4.39 4.01 1uvyA1 THR 90 HB -0.01 0.06 0.19 -0.04 4.32 4.52 1uvyA1 THR 90 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.07 1uvyA1 GLY 91 H 0.00 0.69 0.03 -0.55 8.43 8.60 1uvyA1 GLY 91 HA2 -0.00 0.01 0.42 -0.51 4.01 3.93 1uvyA1 GLY 91 HA3 0.00 0.01 0.31 -0.51 4.01 3.81 1uvyA1 ALA 92 H -0.01 0.24 -0.88 -0.55 8.40 7.20 1uvyA1 ALA 92 HA -0.01 0.04 0.54 -0.75 4.34 4.17 1uvyA1 ALA 92 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1uvyA1 GLY 93 H -0.01 0.57 -0.23 -0.55 8.43 8.22 1uvyA1 GLY 93 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1uvyA1 GLY 93 HA3 -0.01 0.11 0.74 -0.51 4.01 4.34 1uvyA1 VAL 94 H -0.02 0.30 -0.09 -0.55 8.24 7.88 1uvyA1 VAL 94 HA -0.02 0.03 0.33 -0.75 4.13 3.71 1uvyA1 VAL 94 HB -0.02 0.06 -0.06 -0.04 2.12 2.05 1uvyA1 VAL 94 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.75 1uvyA1 VAL 94 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1uvyA1 ALA 95 H -0.02 0.09 0.17 -0.55 8.40 8.10 1uvyA1 ALA 95 HA -0.01 0.16 0.57 -0.75 4.34 4.30 1uvyA1 ALA 95 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1uvyA1 ALA 96 H -0.01 0.19 0.16 -0.55 8.40 8.19 1uvyA1 ALA 96 HA -0.01 0.11 0.30 -0.75 4.34 3.99 1uvyA1 ALA 96 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1uvyA1 ALA 97 H -0.01 0.12 -0.08 -0.55 8.40 7.88 1uvyA1 ALA 97 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1uvyA1 ALA 97 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1uvyA1 LEU 98 H -0.01 0.14 -0.31 -0.55 8.37 7.64 1uvyA1 LEU 98 HA -0.01 0.03 0.39 -0.75 4.35 4.00 1uvyA1 LEU 98 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 1uvyA1 LEU 98 HB3 -0.02 0.09 0.08 -0.04 1.64 1.75 1uvyA1 LEU 98 HG -0.02 0.01 -0.18 -0.04 1.64 1.41 1uvyA1 LEU 98 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.89 1uvyA1 LEU 98 HD23 -0.03 0.00 -0.20 -0.04 0.89 0.62 1uvyA1 VAL 99 H -0.02 0.53 -0.22 -0.55 8.24 7.98 1uvyA1 VAL 99 HA -0.03 0.02 0.29 -0.75 4.13 3.66 1uvyA1 VAL 99 HB -0.02 0.14 0.16 -0.04 2.12 2.37 1uvyA1 VAL 99 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1uvyA1 VAL 99 HG23 -0.02 0.08 -0.26 -0.04 0.95 0.72 1uvyA1 GLU 100 H -0.01 0.55 -0.05 -0.55 8.60 8.53 1uvyA1 GLU 100 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 1uvyA1 GLU 100 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 1uvyA1 GLU 100 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1uvyA1 GLU 100 HG2 -0.01 0.12 0.00 -0.04 2.34 2.41 1uvyA1 GLU 100 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1uvyA1 GLN 101 H -0.01 0.45 -0.29 -0.55 8.47 8.07 1uvyA1 GLN 101 HA -0.01 0.02 0.44 -0.75 4.36 4.06 1uvyA1 GLN 101 HB2 -0.01 0.09 0.15 -0.04 2.15 2.34 1uvyA1 GLN 101 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 1uvyA1 GLN 101 HG2 -0.01 -0.06 0.00 -0.04 2.40 2.30 1uvyA1 GLN 101 HG3 -0.01 0.34 0.04 -0.04 2.39 2.72 1uvyA1 GLN 101 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1uvyA1 GLN 101 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 1uvyA1 THR 102 H -0.02 0.65 -0.12 -0.55 8.28 8.24 1uvyA1 THR 102 HA -0.03 0.03 0.52 -0.75 4.39 4.16 1uvyA1 THR 102 HB -0.04 0.12 0.15 -0.04 4.32 4.50 1uvyA1 THR 102 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 1uvyA1 VAL 103 H -0.03 0.85 0.06 -0.55 8.24 8.57 1uvyA1 VAL 103 HA -0.05 0.00 0.43 -0.75 4.13 3.76 1uvyA1 VAL 103 HB -0.02 0.05 0.14 -0.04 2.12 2.24 1uvyA1 VAL 103 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.75 1uvyA1 VAL 103 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 1uvyA1 ALA 104 H -0.01 0.71 -0.26 -0.55 8.40 8.30 1uvyA1 ALA 104 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 1uvyA1 ALA 104 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1uvyA1 VAL 105 H -0.01 0.41 -0.28 -0.55 8.24 7.80 1uvyA1 VAL 105 HA -0.01 0.03 0.49 -0.75 4.13 3.89 1uvyA1 VAL 105 HB -0.03 0.10 0.13 -0.04 2.12 2.27 1uvyA1 VAL 105 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 1uvyA1 VAL 105 HG23 -0.02 0.05 0.07 -0.04 0.95 1.01 1uvyA1 ALA 106 H -0.01 0.44 -0.22 -0.55 8.40 8.07 1uvyA1 ALA 106 HA 0.05 0.01 0.39 -0.75 4.34 4.03 1uvyA1 ALA 106 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1uvyA1 GLU 107 H 0.06 0.63 -0.21 -0.55 8.60 8.52 1uvyA1 GLU 107 HA 0.26 -0.03 0.32 -0.75 4.29 4.09 1uvyA1 GLU 107 HB2 0.04 0.21 0.10 -0.04 2.09 2.41 1uvyA1 GLU 107 HB3 0.05 -0.09 0.01 -0.04 1.99 1.93 1uvyA1 GLU 107 HG2 0.09 0.07 0.00 -0.04 2.34 2.47 1uvyA1 GLU 107 HG3 0.05 -0.03 -0.07 -0.04 2.34 2.26 1uvyA1 THR 108 H 0.04 0.44 -0.46 -0.55 8.28 7.76 1uvyA1 THR 108 HA -0.00 0.01 0.41 -0.75 4.39 4.06 1uvyA1 THR 108 HB 0.01 -0.08 0.12 -0.04 4.32 4.34 1uvyA1 THR 108 HG23 0.01 0.03 0.13 -0.04 1.22 1.35 1uvyA1 VAL 109 H 0.09 0.51 -0.36 -0.55 8.24 7.93 1uvyA1 VAL 109 HA -0.01 0.08 0.55 -0.75 4.13 4.00 1uvyA1 VAL 109 HB -0.02 -0.08 0.06 -0.04 2.12 2.04 1uvyA1 VAL 109 HG13 0.21 0.12 0.04 -0.04 0.97 1.29 1uvyA1 VAL 109 HG23 0.13 0.00 -0.12 -0.04 0.95 0.92 1uvyA1 ARG 110 H -0.17 0.62 -0.47 -0.55 8.46 7.88 1uvyA1 ARG 110 HA -1.71 0.00 0.37 -0.75 4.34 2.25 1uvyA1 ARG 110 HB2 -0.47 0.06 0.15 -0.04 1.90 1.59 1uvyA1 ARG 110 HB3 -0.29 0.06 0.12 -0.04 1.80 1.65 1uvyA1 ARG 110 HG2 -0.41 -0.02 -0.18 -0.04 1.67 1.02 1uvyA1 ARG 110 HG3 -0.94 -0.07 0.03 -0.04 1.67 0.64 1uvyA1 ARG 110 HD2 -0.13 0.06 -0.01 -0.04 3.22 3.10 1uvyA1 ARG 110 HD3 -0.11 -0.06 -0.03 -0.04 3.22 2.98 1uvyA1 GLY 111 H -0.18 0.26 -0.18 -0.55 8.43 7.79 1uvyA1 GLY 111 HA2 -0.14 0.06 0.36 -0.51 4.01 3.78 1uvyA1 GLY 111 HA3 -0.10 0.04 0.27 -0.51 4.01 3.72 1uvyA1 ASP 112 H -0.14 0.24 -0.51 -0.55 8.40 7.43 1uvyA1 ASP 112 HA -0.04 0.19 0.77 -0.75 4.63 4.79 1uvyA1 ASP 112 HB2 -0.06 0.10 -0.04 -0.04 2.71 2.67 1uvyA1 ASP 112 HB3 0.01 -0.15 -0.08 -0.04 2.70 2.44 1uvyA1 VAL 113 H -0.24 0.23 -0.15 -0.55 8.24 7.53 1uvyA1 VAL 113 HA -0.20 0.20 0.79 -0.75 4.13 4.17 1uvyA1 VAL 113 HB -0.15 0.01 0.06 -0.04 2.12 2.00 1uvyA1 VAL 113 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 1uvyA1 VAL 113 HG23 -0.68 -0.01 -0.15 -0.04 0.95 0.08 1uvyA1 VAL 114 H -0.25 0.49 0.10 -0.55 8.24 8.03 1uvyA1 VAL 114 HA -0.05 0.03 0.40 -0.75 4.13 3.76 1uvyA1 VAL 114 HB -0.17 0.12 0.08 -0.04 2.12 2.10 1uvyA1 VAL 114 HG13 -0.04 -0.04 -0.17 -0.04 0.97 0.67 1uvyA1 VAL 114 HG23 -0.23 -0.02 -0.10 -0.04 0.95 0.57 1uvyA1 THR 115 H -0.01 0.52 0.26 -0.55 8.28 8.50 1uvyA1 THR 115 HA -0.01 0.20 0.73 -0.75 4.39 4.55 1uvyA1 THR 115 HB 0.01 -0.04 0.22 -0.04 4.32 4.46 1uvyA1 THR 115 HG23 0.01 0.09 -0.30 -0.04 1.22 0.98 1uvyA1 VAL 116 H 0.00 0.21 0.06 -0.55 8.24 7.96 1uvyA1 VAL 116 HA 0.01 0.14 0.23 -0.75 4.13 3.76 1uvyA1 VAL 116 HB 0.03 0.22 -0.40 -0.04 2.12 1.93 1uvyA1 VAL 116 HG13 0.06 0.02 -0.35 -0.04 0.97 0.66 1uvyA1 VAL 116 HG23 0.03 0.00 0.06 -0.04 0.95 1.00