============================================================================= 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 14 1.000 16.384 44.767 5.813 -99.200 -91.000 PHE 19 1.000 17.856 47.592 -2.191 -99.200 -91.000 PHE 29 1.000 12.191 45.123 1.229 -99.200 -91.000 PHE 35 1.000 11.486 32.254 9.502 -99.200 -91.000 HIS 37 0.900 14.010 38.296 9.281 -99.200 -91.000 PHE 41 1.000 10.794 51.725 2.876 -99.200 -91.000 TYR 70 0.840 5.821 45.544 2.354 -99.200 -91.000 TYR 80 0.840 12.680 56.281 -0.743 -99.200 -91.000 PHE 82 1.000 15.485 48.799 3.416 -99.200 -91.000 TYR 83 0.840 13.132 50.763 11.536 -99.200 -91.000 HIS 87 0.900 15.736 39.959 13.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oowA1 VAL 1 HA -0.12 -0.11 0.24 -0.75 4.13 3.38 1oowA1 VAL 1 HB -0.09 -0.02 0.06 -0.04 2.12 2.03 1oowA1 VAL 1 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.60 1oowA1 VAL 1 HG23 -0.32 0.02 -0.05 -0.04 0.95 0.55 1oowA1 GLU 2 H -0.16 0.11 0.16 -0.55 8.60 8.17 1oowA1 GLU 2 HA -0.21 0.24 0.98 -0.75 4.29 4.55 1oowA1 GLU 2 HB2 -0.09 -0.02 0.05 -0.04 2.09 1.99 1oowA1 GLU 2 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.91 1oowA1 GLU 2 HG2 -0.06 -0.02 -0.20 -0.04 2.34 2.01 1oowA1 GLU 2 HG3 -0.07 0.10 0.02 -0.04 2.34 2.36 1oowA1 VAL 3 H -0.24 0.70 0.23 -0.55 8.24 8.38 1oowA1 VAL 3 HA -0.15 0.31 0.88 -0.75 4.13 4.41 1oowA1 VAL 3 HB -0.42 -0.08 -0.04 -0.04 2.12 1.54 1oowA1 VAL 3 HG13 0.26 0.02 -0.33 -0.04 0.97 0.88 1oowA1 VAL 3 HG23 -0.75 -0.00 -0.36 -0.04 0.95 -0.20 1oowA1 LEU 4 H 0.02 0.59 0.26 -0.55 8.37 8.69 1oowA1 LEU 4 HA 0.08 0.20 0.71 -0.75 4.35 4.58 1oowA1 LEU 4 HB2 0.04 -0.07 0.15 -0.04 1.64 1.72 1oowA1 LEU 4 HB3 0.04 0.13 0.02 -0.04 1.64 1.79 1oowA1 LEU 4 HG 0.00 0.05 0.07 -0.04 1.64 1.72 1oowA1 LEU 4 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 1oowA1 LEU 4 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1oowA1 LEU 5 H 0.11 0.62 0.26 -0.55 8.37 8.81 1oowA1 LEU 5 HA -0.18 0.07 0.70 -0.75 4.35 4.19 1oowA1 LEU 5 HB2 0.14 -0.21 0.21 -0.04 1.64 1.74 1oowA1 LEU 5 HB3 -0.33 -0.01 -0.02 -0.04 1.64 1.25 1oowA1 LEU 5 HG 0.23 0.10 -0.32 -0.04 1.64 1.61 1oowA1 LEU 5 HD13 0.20 -0.03 -0.27 -0.04 0.93 0.79 1oowA1 LEU 5 HD23 0.38 0.02 -0.26 -0.04 0.89 0.99 1oowA1 GLY 6 H -0.22 0.56 0.10 -0.55 8.43 8.32 1oowA1 GLY 6 HA2 -0.12 0.13 0.52 -0.51 4.01 4.02 1oowA1 GLY 6 HA3 -0.00 0.34 0.75 -0.51 4.01 4.59 1oowA1 GLY 7 H -0.04 0.32 0.15 -0.55 8.43 8.31 1oowA1 GLY 7 HA2 -0.00 0.18 0.73 -0.51 4.01 4.41 1oowA1 GLY 7 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.77 1oowA1 ASP 8 H -0.00 0.18 0.11 -0.55 8.40 8.14 1oowA1 ASP 8 HA -0.00 0.15 0.35 -0.75 4.63 4.38 1oowA1 ASP 8 HB2 -0.00 -0.05 0.06 -0.04 2.71 2.67 1oowA1 ASP 8 HB3 -0.00 0.05 -0.04 -0.04 2.70 2.67 1oowA1 ASP 9 H -0.02 -0.00 -0.34 -0.55 8.40 7.49 1oowA1 ASP 9 HA -0.03 0.18 0.58 -0.75 4.63 4.60 1oowA1 ASP 9 HB2 -0.03 0.07 0.09 -0.04 2.71 2.80 1oowA1 ASP 9 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 1oowA1 GLY 10 H -0.05 0.54 -0.58 -0.55 8.43 7.80 1oowA1 GLY 10 HA2 -0.08 0.06 0.00 -0.51 4.01 3.48 1oowA1 GLY 10 HA3 -0.08 0.11 0.54 -0.51 4.01 4.06 1oowA1 SER 11 H -0.04 -0.11 -0.32 -0.55 8.46 7.44 1oowA1 SER 11 HA -0.06 0.11 0.40 -0.75 4.49 4.18 1oowA1 SER 11 HB2 -0.04 0.10 -0.04 -0.04 3.95 3.93 1oowA1 SER 11 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 1oowA1 GLU 12 H -0.09 0.17 0.08 -0.55 8.60 8.21 1oowA1 GLU 12 HA -0.16 0.15 0.62 -0.75 4.29 4.15 1oowA1 GLU 12 HB2 -0.13 0.03 0.19 -0.04 2.09 2.15 1oowA1 GLU 12 HB3 -0.20 -0.04 0.09 -0.04 1.99 1.79 1oowA1 GLU 12 HG2 -0.21 -0.00 0.07 -0.04 2.34 2.15 1oowA1 GLU 12 HG3 -0.41 -0.04 0.05 -0.04 2.34 1.90 1oowA1 ALA 13 H -0.14 0.34 -0.01 -0.55 8.40 8.04 1oowA1 ALA 13 HA -0.10 0.15 0.65 -0.75 4.34 4.29 1oowA1 ALA 13 HB3 -0.00 0.03 -0.12 -0.04 1.41 1.27 1oowA1 PHE 14 H 0.10 0.18 0.05 -0.55 8.34 8.12 1oowA1 PHE 14 HA 0.09 0.37 0.82 -0.75 4.62 5.14 1oowA1 PHE 14 HB2 0.18 -0.01 -0.02 -0.04 3.15 3.26 1oowA1 PHE 14 HB3 0.32 0.15 -0.18 -0.04 3.06 3.32 1oowA1 PHE 14 HD2 0.20 0.13 -0.34 -0.04 7.28 7.23 1oowA1 PHE 14 HE2 0.06 0.04 -0.33 -0.04 7.38 7.11 1oowA1 PHE 14 HZ 0.12 -0.02 -0.33 -0.04 7.32 7.05 1oowA1 LEU 15 H 0.19 0.44 0.03 -0.55 8.37 8.48 1oowA1 LEU 15 HA 0.09 0.02 0.82 -0.75 4.35 4.53 1oowA1 LEU 15 HB2 0.04 0.00 0.12 -0.04 1.64 1.76 1oowA1 LEU 15 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 1oowA1 LEU 15 HG 0.04 0.03 -0.70 -0.04 1.64 0.97 1oowA1 LEU 15 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1oowA1 LEU 15 HD23 0.04 0.02 -0.12 -0.04 0.89 0.78 1oowA1 PRO 16 HA 0.08 0.08 0.41 -0.51 4.44 4.50 1oowA1 PRO 16 HB2 0.15 -0.06 -0.08 -0.04 2.28 2.25 1oowA1 PRO 16 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1oowA1 PRO 16 HG2 -0.47 0.01 -0.10 -0.04 2.03 1.43 1oowA1 PRO 16 HG3 -0.17 0.05 0.05 -0.04 2.03 1.92 1oowA1 PRO 16 HD2 -0.32 0.15 0.31 -0.04 3.68 3.78 1oowA1 PRO 16 HD3 -0.14 0.13 0.33 -0.04 3.65 3.93 1oowA1 GLY 17 H 0.17 0.08 0.14 -0.55 8.43 8.27 1oowA1 GLY 17 HA2 0.33 0.14 0.65 -0.51 4.01 4.63 1oowA1 GLY 17 HA3 0.19 0.11 0.36 -0.51 4.01 4.16 1oowA1 ASP 18 H 0.25 0.05 -0.09 -0.55 8.40 8.07 1oowA1 ASP 18 HA 0.00 0.30 0.80 -0.75 4.63 4.98 1oowA1 ASP 18 HB2 0.04 0.04 -0.11 -0.04 2.71 2.64 1oowA1 ASP 18 HB3 0.07 -0.05 0.19 -0.04 2.70 2.86 1oowA1 PHE 19 H -0.33 0.57 0.25 -0.55 8.34 8.28 1oowA1 PHE 19 HA 0.03 0.16 0.88 -0.75 4.62 4.93 1oowA1 PHE 19 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 1oowA1 PHE 19 HB3 0.03 -0.04 -0.13 -0.04 3.06 2.88 1oowA1 PHE 19 HD2 0.04 -0.07 -0.42 -0.04 7.28 6.79 1oowA1 PHE 19 HE2 0.10 0.02 -0.23 -0.04 7.38 7.23 1oowA1 PHE 19 HZ -0.14 -0.02 -0.23 -0.04 7.32 6.88 1oowA1 SER 20 H 0.22 0.24 0.23 -0.55 8.46 8.60 1oowA1 SER 20 HA 0.01 0.26 1.06 -0.75 4.49 5.06 1oowA1 SER 20 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 1oowA1 SER 20 HB3 0.04 0.01 -0.04 -0.04 3.93 3.90 1oowA1 VAL 21 H 0.04 0.63 0.38 -0.55 8.24 8.74 1oowA1 VAL 21 HA 0.06 0.16 0.82 -0.75 4.13 4.42 1oowA1 VAL 21 HB 0.02 0.14 -0.01 -0.04 2.12 2.22 1oowA1 VAL 21 HG13 0.16 0.01 -0.22 -0.04 0.97 0.88 1oowA1 VAL 21 HG23 -0.01 -0.04 -0.18 -0.04 0.95 0.68 1oowA1 ALA 22 H 0.01 0.16 0.14 -0.55 8.40 8.16 1oowA1 ALA 22 HA 0.01 0.03 0.83 -0.75 4.34 4.46 1oowA1 ALA 22 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 1oowA1 SER 23 H 0.01 0.55 0.14 -0.55 8.46 8.61 1oowA1 SER 23 HA -0.01 0.06 0.38 -0.75 4.49 4.17 1oowA1 SER 23 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1oowA1 SER 23 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 1oowA1 GLY 24 H -0.03 0.64 0.35 -0.55 8.43 8.84 1oowA1 GLY 24 HA2 -0.03 -0.06 0.27 -0.51 4.01 3.68 1oowA1 GLY 24 HA3 -0.02 0.07 0.48 -0.51 4.01 4.03 1oowA1 GLU 25 H -0.03 0.58 -0.21 -0.55 8.60 8.40 1oowA1 GLU 25 HA -0.03 0.04 0.71 -0.75 4.29 4.25 1oowA1 GLU 25 HB2 -0.01 -0.09 0.08 -0.04 2.09 2.02 1oowA1 GLU 25 HB3 -0.02 0.00 0.12 -0.04 1.99 2.05 1oowA1 GLU 25 HG2 -0.04 0.31 -0.24 -0.04 2.34 2.33 1oowA1 GLU 25 HG3 -0.03 -0.07 0.07 -0.04 2.34 2.26 1oowA1 GLU 26 H -0.05 0.09 0.17 -0.55 8.60 8.26 1oowA1 GLU 26 HA -0.07 0.03 0.40 -0.75 4.29 3.89 1oowA1 GLU 26 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.01 1oowA1 GLU 26 HB3 -0.06 -0.00 0.08 -0.04 1.99 1.96 1oowA1 GLU 26 HG2 -0.09 0.04 -0.41 -0.04 2.34 1.83 1oowA1 GLU 26 HG3 -0.09 -0.01 -0.14 -0.04 2.34 2.06 1oowA1 ILE 27 H -0.11 0.69 0.42 -0.55 8.25 8.70 1oowA1 ILE 27 HA -0.21 0.40 0.96 -0.75 4.18 4.58 1oowA1 ILE 27 HB -0.16 -0.05 0.17 -0.04 1.89 1.80 1oowA1 ILE 27 HG12 -0.03 0.08 -0.16 -0.04 1.49 1.34 1oowA1 ILE 27 HG13 -0.07 0.06 0.05 -0.04 1.21 1.21 1oowA1 ILE 27 HG23 -0.73 -0.02 -0.23 -0.04 0.93 -0.10 1oowA1 ILE 27 HD13 0.08 -0.04 -0.15 -0.04 0.88 0.74 1oowA1 VAL 28 H -0.26 0.87 0.32 -0.55 8.24 8.62 1oowA1 VAL 28 HA -0.11 0.14 0.99 -0.75 4.13 4.40 1oowA1 VAL 28 HB -0.12 -0.03 0.21 -0.04 2.12 2.15 1oowA1 VAL 28 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1oowA1 VAL 28 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.68 1oowA1 PHE 29 H 0.12 0.68 0.24 -0.55 8.34 8.83 1oowA1 PHE 29 HA 0.02 0.26 0.84 -0.75 4.62 4.99 1oowA1 PHE 29 HB2 0.13 0.02 0.21 -0.04 3.15 3.47 1oowA1 PHE 29 HB3 0.14 -0.03 -0.07 -0.04 3.06 3.05 1oowA1 PHE 29 HD2 0.05 0.12 -0.11 -0.04 7.28 7.30 1oowA1 PHE 29 HE2 -0.24 0.00 -0.18 -0.04 7.38 6.92 1oowA1 PHE 29 HZ -0.99 -0.03 -0.20 -0.04 7.32 6.05 1oowA1 LYS 30 H 0.15 0.67 0.26 -0.55 8.42 8.95 1oowA1 LYS 30 HA 0.11 0.24 0.86 -0.75 4.32 4.78 1oowA1 LYS 30 HB2 0.03 -0.01 -0.14 -0.04 1.87 1.71 1oowA1 LYS 30 HB3 0.06 -0.07 -0.02 -0.04 1.79 1.71 1oowA1 LYS 30 HG2 0.07 0.09 -0.31 -0.04 1.46 1.27 1oowA1 LYS 30 HG3 0.05 0.12 -0.09 -0.04 1.46 1.49 1oowA1 LYS 30 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.57 1oowA1 LYS 30 HD3 0.04 -0.05 -0.10 -0.04 1.68 1.53 1oowA1 LYS 30 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 1oowA1 LYS 30 HE3 0.03 0.06 0.00 -0.04 2.99 3.04 1oowA1 ASN 31 H 0.12 0.86 0.18 -0.55 8.53 9.14 1oowA1 ASN 31 HA 0.23 -0.01 0.42 -0.75 4.76 4.65 1oowA1 ASN 31 HB2 0.09 0.09 0.11 -0.04 2.88 3.13 1oowA1 ASN 31 HB3 0.08 -0.08 0.11 -0.04 2.79 2.86 1oowA1 ASN 31 HD21 -0.39 0.04 -0.47 -0.04 7.03 6.17 1oowA1 ASN 31 HD22 -0.32 0.23 -0.29 -0.04 7.74 7.31 1oowA1 ASN 32 H 0.26 0.48 0.30 -0.55 8.53 9.02 1oowA1 ASN 32 HA 0.15 0.12 0.95 -0.75 4.76 5.22 1oowA1 ASN 32 HB2 0.08 -0.08 -0.05 -0.04 2.88 2.79 1oowA1 ASN 32 HB3 0.07 0.24 -0.03 -0.04 2.79 3.03 1oowA1 ASN 32 HD21 0.02 -0.23 -0.16 -0.04 7.03 6.62 1oowA1 ASN 32 HD22 0.02 0.56 -0.14 -0.04 7.74 8.13 1oowA1 ALA 33 H 0.11 0.47 0.24 -0.55 8.40 8.68 1oowA1 ALA 33 HA -0.39 0.04 0.39 -0.75 4.34 3.62 1oowA1 ALA 33 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 1oowA1 GLY 34 H -0.58 0.13 0.12 -0.55 8.43 7.56 1oowA1 GLY 34 HA2 -0.22 0.02 0.33 -0.51 4.01 3.64 1oowA1 GLY 34 HA3 -0.09 0.17 0.51 -0.51 4.01 4.09 1oowA1 PHE 35 H -1.08 -0.12 -0.22 -0.55 8.34 6.37 1oowA1 PHE 35 HA -1.06 0.11 -0.19 -0.75 4.62 2.73 1oowA1 PHE 35 HB2 -0.14 0.09 0.14 -0.04 3.15 3.20 1oowA1 PHE 35 HB3 -0.16 -0.02 -0.13 -0.04 3.06 2.70 1oowA1 PHE 35 HD2 0.01 0.03 -0.33 -0.04 7.28 6.95 1oowA1 PHE 35 HE2 0.01 0.10 -0.19 -0.04 7.38 7.26 1oowA1 PHE 35 HZ 0.01 0.01 -0.06 -0.04 7.32 7.25 1oowA1 PRO 36 HA 0.03 0.25 0.42 -0.51 4.44 4.63 1oowA1 PRO 36 HB2 -0.05 -0.02 -0.13 -0.04 2.28 2.04 1oowA1 PRO 36 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.97 1oowA1 PRO 36 HG2 -0.09 -0.01 0.06 -0.04 2.03 1.95 1oowA1 PRO 36 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 1oowA1 PRO 36 HD2 0.03 0.18 0.44 -0.04 3.68 4.29 1oowA1 PRO 36 HD3 0.06 0.03 0.13 -0.04 3.65 3.83 1oowA1 HIS 37 H 0.04 0.48 0.26 -0.55 8.41 8.64 1oowA1 HIS 37 HA 0.03 0.14 0.75 -0.75 4.63 4.80 1oowA1 HIS 37 HB2 0.10 -0.05 -0.02 -0.04 3.26 3.26 1oowA1 HIS 37 HB3 0.06 0.05 0.02 -0.04 3.20 3.28 1oowA1 HIS 37 HD2 0.26 -0.06 -0.01 -0.04 6.97 7.11 1oowA1 HIS 37 HE1 0.01 0.59 -0.34 -0.04 7.75 7.96 1oowA1 ASN 38 H 0.11 0.13 0.17 -0.55 8.53 8.40 1oowA1 ASN 38 HA -0.00 0.13 0.22 -0.75 4.76 4.34 1oowA1 ASN 38 HB2 -0.10 0.05 0.22 -0.04 2.88 3.01 1oowA1 ASN 38 HB3 -0.03 0.11 0.07 -0.04 2.79 2.90 1oowA1 ASN 38 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.82 1oowA1 ASN 38 HD22 -0.06 0.28 -0.06 -0.04 7.74 7.86 1oowA1 VAL 39 H -0.20 0.29 0.11 -0.55 8.24 7.89 1oowA1 VAL 39 HA -0.15 0.22 0.78 -0.75 4.13 4.23 1oowA1 VAL 39 HB -0.36 -0.01 0.06 -0.04 2.12 1.77 1oowA1 VAL 39 HG13 -1.04 0.00 -0.19 -0.04 0.97 -0.30 1oowA1 VAL 39 HG23 -0.46 0.00 -0.36 -0.04 0.95 0.09 1oowA1 VAL 40 H -0.37 0.66 0.32 -0.55 8.24 8.29 1oowA1 VAL 40 HA -0.16 0.11 0.85 -0.75 4.13 4.18 1oowA1 VAL 40 HB -0.86 0.00 0.03 -0.04 2.12 1.25 1oowA1 VAL 40 HG13 -0.13 0.02 -0.12 -0.04 0.97 0.69 1oowA1 VAL 40 HG23 -0.13 0.01 -0.13 -0.04 0.95 0.66 1oowA1 PHE 41 H 0.13 0.19 0.11 -0.55 8.34 8.22 1oowA1 PHE 41 HA 0.06 0.20 0.82 -0.75 4.62 4.96 1oowA1 PHE 41 HB2 0.05 -0.04 0.03 -0.04 3.15 3.15 1oowA1 PHE 41 HB3 0.12 0.06 -0.10 -0.04 3.06 3.10 1oowA1 PHE 41 HD2 0.14 0.03 -0.31 -0.04 7.28 7.10 1oowA1 PHE 41 HE2 0.01 0.10 -0.18 -0.04 7.38 7.27 1oowA1 PHE 41 HZ -0.13 0.01 -0.20 -0.04 7.32 6.97 1oowA1 ASP 42 H 0.21 0.63 0.20 -0.55 8.40 8.88 1oowA1 ASP 42 HA 0.23 0.03 0.59 -0.75 4.63 4.73 1oowA1 ASP 42 HB2 0.33 0.06 -0.01 -0.04 2.71 3.05 1oowA1 ASP 42 HB3 0.17 0.06 0.16 -0.04 2.70 3.05 1oowA1 GLU 43 H 0.12 0.20 0.16 -0.55 8.60 8.54 1oowA1 GLU 43 HA 0.08 0.10 0.35 -0.75 4.29 4.06 1oowA1 GLU 43 HB2 0.04 0.04 0.10 -0.04 2.09 2.24 1oowA1 GLU 43 HB3 0.07 -0.05 0.14 -0.04 1.99 2.11 1oowA1 GLU 43 HG2 0.08 0.02 0.13 -0.04 2.34 2.53 1oowA1 GLU 43 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 1oowA1 ASP 44 H 0.07 0.02 -0.34 -0.55 8.40 7.60 1oowA1 ASP 44 HA 0.02 0.16 0.64 -0.75 4.63 4.70 1oowA1 ASP 44 HB2 0.04 -0.01 -0.02 -0.04 2.71 2.67 1oowA1 ASP 44 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1oowA1 GLU 45 H 0.07 0.50 -0.35 -0.55 8.60 8.27 1oowA1 GLU 45 HA 0.01 0.22 0.88 -0.75 4.29 4.64 1oowA1 GLU 45 HB2 0.08 -0.02 0.17 -0.04 2.09 2.28 1oowA1 GLU 45 HB3 0.04 -0.00 0.18 -0.04 1.99 2.16 1oowA1 GLU 45 HG2 0.04 -0.16 -0.45 -0.04 2.34 1.73 1oowA1 GLU 45 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 1oowA1 ILE 46 H -0.02 0.27 -0.10 -0.55 8.25 7.85 1oowA1 ILE 46 HA -0.24 0.35 0.90 -0.75 4.18 4.44 1oowA1 ILE 46 HB -0.28 0.02 0.07 -0.04 1.89 1.66 1oowA1 ILE 46 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 1oowA1 ILE 46 HG13 -0.05 0.14 -0.15 -0.04 1.21 1.10 1oowA1 ILE 46 HG23 0.26 -0.02 -0.14 -0.04 0.93 0.99 1oowA1 ILE 46 HD13 0.05 -0.05 -0.16 -0.04 0.88 0.68 1oowA1 PRO 47 HA -0.14 -0.00 0.46 -0.51 4.44 4.25 1oowA1 PRO 47 HB2 -0.17 -0.01 -0.09 -0.04 2.28 1.96 1oowA1 PRO 47 HB3 -0.13 0.06 0.10 -0.04 2.02 2.00 1oowA1 PRO 47 HG2 -0.50 0.15 -0.31 -0.04 2.03 1.33 1oowA1 PRO 47 HG3 -0.34 -0.11 -0.02 -0.04 2.03 1.52 1oowA1 PRO 47 HD2 -1.18 0.01 0.05 -0.04 3.68 2.51 1oowA1 PRO 47 HD3 -1.10 0.36 0.05 -0.04 3.65 2.92 1oowA1 SER 48 H -0.06 0.08 0.18 -0.55 8.46 8.11 1oowA1 SER 48 HA -0.03 0.04 0.49 -0.75 4.49 4.23 1oowA1 SER 48 HB2 -0.03 -0.00 0.14 -0.04 3.95 4.02 1oowA1 SER 48 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 1oowA1 GLY 49 H -0.02 0.12 0.18 -0.55 8.43 8.17 1oowA1 GLY 49 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1oowA1 GLY 49 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 1oowA1 VAL 50 H -0.03 0.37 -0.18 -0.55 8.24 7.85 1oowA1 VAL 50 HA 0.00 0.10 0.81 -0.75 4.13 4.28 1oowA1 VAL 50 HB -0.04 0.12 -0.01 -0.04 2.12 2.15 1oowA1 VAL 50 HG13 0.06 -0.04 -0.23 -0.04 0.97 0.72 1oowA1 VAL 50 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1oowA1 ASP 51 H 0.00 0.21 0.06 -0.55 8.40 8.12 1oowA1 ASP 51 HA 0.01 0.11 0.77 -0.75 4.63 4.77 1oowA1 ASP 51 HB2 0.01 0.09 0.10 -0.04 2.71 2.86 1oowA1 ASP 51 HB3 0.00 0.00 0.21 -0.04 2.70 2.88 1oowA1 ALA 52 H 0.03 0.24 0.14 -0.55 8.40 8.27 1oowA1 ALA 52 HA 0.03 0.10 0.17 -0.75 4.34 3.89 1oowA1 ALA 52 HB3 0.10 0.05 0.02 -0.04 1.41 1.53 1oowA1 ALA 53 H 0.03 0.04 -0.26 -0.55 8.40 7.66 1oowA1 ALA 53 HA 0.03 0.13 0.53 -0.75 4.34 4.28 1oowA1 ALA 53 HB3 0.02 0.01 0.03 -0.04 1.41 1.42 1oowA1 LYS 54 H 0.02 0.29 -0.27 -0.55 8.42 7.90 1oowA1 LYS 54 HA 0.03 0.13 0.63 -0.75 4.32 4.35 1oowA1 LYS 54 HB2 -0.00 0.11 0.14 -0.04 1.87 2.08 1oowA1 LYS 54 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1oowA1 LYS 54 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1oowA1 LYS 54 HG3 0.01 -0.10 0.02 -0.04 1.46 1.35 1oowA1 LYS 54 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 1oowA1 LYS 54 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1oowA1 LYS 54 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 1oowA1 LYS 54 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.01 1oowA1 ILE 55 H 0.01 0.12 -0.28 -0.55 8.25 7.56 1oowA1 ILE 55 HA 0.07 0.21 0.79 -0.75 4.18 4.50 1oowA1 ILE 55 HB -0.42 -0.01 -0.01 -0.04 1.89 1.41 1oowA1 ILE 55 HG12 -0.12 0.00 -0.04 -0.04 1.49 1.29 1oowA1 ILE 55 HG13 -0.16 0.06 -0.16 -0.04 1.21 0.90 1oowA1 ILE 55 HG23 -0.15 -0.01 -0.16 -0.04 0.93 0.57 1oowA1 ILE 55 HD13 -0.81 -0.02 -0.15 -0.04 0.88 -0.14 1oowA1 SER 56 H 0.11 0.22 -0.07 -0.55 8.46 8.17 1oowA1 SER 56 HA 0.20 0.09 0.74 -0.75 4.49 4.76 1oowA1 SER 56 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 1oowA1 SER 56 HB3 -0.01 0.06 0.21 -0.04 3.93 4.15 1oowA1 MET 57 H -0.27 0.58 0.34 -0.55 8.47 8.57 1oowA1 MET 57 HA -0.39 0.04 0.63 -0.75 4.52 4.04 1oowA1 MET 57 HB2 -0.30 -0.06 0.15 -0.04 2.15 1.91 1oowA1 MET 57 HB3 -0.30 0.09 0.12 -0.04 2.03 1.90 1oowA1 MET 57 HG2 -1.44 0.00 0.06 -0.04 2.63 1.21 1oowA1 MET 57 HG3 -1.20 0.08 0.12 -0.04 2.56 1.52 1oowA1 MET 57 HE3 -0.15 0.06 -0.03 -0.04 2.10 1.95 1oowA1 SER 58 H -0.12 0.10 0.17 -0.55 8.46 8.07 1oowA1 SER 58 HA -0.04 0.04 0.57 -0.75 4.49 4.31 1oowA1 SER 58 HB2 -0.03 0.09 0.17 -0.04 3.95 4.14 1oowA1 SER 58 HB3 -0.05 -0.03 0.13 -0.04 3.93 3.93 1oowA1 GLU 59 H -0.02 0.11 0.16 -0.55 8.60 8.30 1oowA1 GLU 59 HA -0.03 0.12 0.24 -0.75 4.29 3.87 1oowA1 GLU 59 HB2 -0.00 0.03 0.12 -0.04 2.09 2.19 1oowA1 GLU 59 HB3 -0.01 -0.07 0.13 -0.04 1.99 2.00 1oowA1 GLU 59 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 1oowA1 GLU 59 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1oowA1 GLU 60 H -0.02 0.01 -0.19 -0.55 8.60 7.85 1oowA1 GLU 60 HA -0.02 0.17 0.53 -0.75 4.29 4.22 1oowA1 GLU 60 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 1oowA1 GLU 60 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1oowA1 GLU 60 HG2 -0.02 0.03 -0.25 -0.04 2.34 2.07 1oowA1 GLU 60 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.24 1oowA1 ASP 61 H -0.04 0.20 -0.48 -0.55 8.40 7.53 1oowA1 ASP 61 HA -0.03 0.07 0.67 -0.75 4.63 4.58 1oowA1 ASP 61 HB2 -0.04 -0.07 0.04 -0.04 2.71 2.61 1oowA1 ASP 61 HB3 -0.07 0.06 0.15 -0.04 2.70 2.79 1oowA1 LEU 62 H -0.03 0.24 0.13 -0.55 8.37 8.16 1oowA1 LEU 62 HA -0.03 0.20 0.80 -0.75 4.35 4.56 1oowA1 LEU 62 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 1oowA1 LEU 62 HB3 -0.03 -0.02 -0.12 -0.04 1.64 1.44 1oowA1 LEU 62 HG -0.03 0.05 -0.42 -0.04 1.64 1.20 1oowA1 LEU 62 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 1oowA1 LEU 62 HD23 -0.03 -0.00 -0.21 -0.04 0.89 0.61 1oowA1 LEU 63 H 0.01 0.71 0.28 -0.55 8.37 8.81 1oowA1 LEU 63 HA -0.05 0.04 0.73 -0.75 4.35 4.32 1oowA1 LEU 63 HB2 0.09 -0.04 0.14 -0.04 1.64 1.79 1oowA1 LEU 63 HB3 0.01 0.00 0.01 -0.04 1.64 1.63 1oowA1 LEU 63 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 1oowA1 LEU 63 HD13 0.13 0.02 -0.26 -0.04 0.93 0.78 1oowA1 LEU 63 HD23 0.02 0.00 -0.17 -0.04 0.89 0.70 1oowA1 ASN 64 H -0.15 0.13 0.17 -0.55 8.53 8.13 1oowA1 ASN 64 HA -0.39 0.13 0.82 -0.75 4.76 4.56 1oowA1 ASN 64 HB2 -0.11 0.05 0.02 -0.04 2.88 2.79 1oowA1 ASN 64 HB3 -0.14 0.01 0.11 -0.04 2.79 2.73 1oowA1 ASN 64 HD21 -0.03 -0.01 -0.10 -0.04 7.03 6.85 1oowA1 ASN 64 HD22 -0.05 0.09 -0.11 -0.04 7.74 7.63 1oowA1 ALA 65 H -0.34 0.13 0.10 -0.55 8.40 7.73 1oowA1 ALA 65 HA -0.49 0.22 0.65 -0.75 4.34 3.96 1oowA1 ALA 65 HB3 -0.13 0.01 0.02 -0.04 1.41 1.28 1oowA1 PRO 66 HA 0.13 0.15 0.30 -0.51 4.44 4.51 1oowA1 PRO 66 HB2 0.09 -0.02 0.05 -0.04 2.28 2.36 1oowA1 PRO 66 HB3 0.20 0.20 0.14 -0.04 2.02 2.51 1oowA1 PRO 66 HG2 0.13 0.01 0.09 -0.04 2.03 2.23 1oowA1 PRO 66 HG3 0.40 0.06 0.07 -0.04 2.03 2.51 1oowA1 PRO 66 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 1oowA1 PRO 66 HD3 -0.06 0.13 0.20 -0.04 3.65 3.88 1oowA1 GLY 67 H 0.08 0.70 0.29 -0.55 8.43 8.96 1oowA1 GLY 67 HA2 0.05 0.02 0.32 -0.51 4.01 3.89 1oowA1 GLY 67 HA3 0.03 0.07 0.37 -0.51 4.01 3.96 1oowA1 GLU 68 H -0.01 0.32 -0.49 -0.55 8.60 7.87 1oowA1 GLU 68 HA 0.02 0.01 0.46 -0.75 4.29 4.02 1oowA1 GLU 68 HB2 -0.03 0.07 0.17 -0.04 2.09 2.25 1oowA1 GLU 68 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1oowA1 GLU 68 HG2 -0.02 0.02 0.06 -0.04 2.34 2.35 1oowA1 GLU 68 HG3 -0.05 0.09 -0.03 -0.04 2.34 2.30 1oowA1 THR 69 H 0.05 0.09 0.24 -0.55 8.28 8.12 1oowA1 THR 69 HA 0.12 0.37 1.34 -0.75 4.39 5.47 1oowA1 THR 69 HB 0.07 0.01 -0.03 -0.04 4.32 4.33 1oowA1 THR 69 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 1oowA1 TYR 70 H 0.24 0.72 0.31 -0.55 8.29 9.00 1oowA1 TYR 70 HA 0.06 0.09 0.67 -0.75 4.56 4.62 1oowA1 TYR 70 HB2 0.04 0.01 0.01 -0.04 3.06 3.07 1oowA1 TYR 70 HB3 0.08 -0.04 0.07 -0.04 2.98 3.05 1oowA1 TYR 70 HD2 -0.05 -0.05 -0.02 -0.04 7.15 6.99 1oowA1 TYR 70 HE2 0.03 0.04 -0.09 -0.04 6.85 6.79 1oowA1 LYS 71 H -0.17 0.18 0.13 -0.55 8.42 8.00 1oowA1 LYS 71 HA -0.16 0.36 1.01 -0.75 4.32 4.78 1oowA1 LYS 71 HB2 -0.09 -0.03 0.08 -0.04 1.87 1.78 1oowA1 LYS 71 HB3 -0.10 0.03 -0.03 -0.04 1.79 1.65 1oowA1 LYS 71 HG2 -0.05 0.05 -0.14 -0.04 1.46 1.28 1oowA1 LYS 71 HG3 -0.01 -0.09 -0.21 -0.04 1.46 1.11 1oowA1 LYS 71 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1oowA1 LYS 71 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.54 1oowA1 LYS 71 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 1oowA1 LYS 71 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1oowA1 VAL 72 H -0.18 0.70 0.39 -0.55 8.24 8.60 1oowA1 VAL 72 HA -0.18 0.09 0.66 -0.75 4.13 3.96 1oowA1 VAL 72 HB -0.46 0.07 -0.23 -0.04 2.12 1.46 1oowA1 VAL 72 HG13 0.18 0.00 -0.12 -0.04 0.97 0.99 1oowA1 VAL 72 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.90 1oowA1 THR 73 H -0.09 0.25 0.12 -0.55 8.28 8.01 1oowA1 THR 73 HA -0.09 0.24 0.79 -0.75 4.39 4.58 1oowA1 THR 73 HB -0.06 -0.04 0.02 -0.04 4.32 4.20 1oowA1 THR 73 HG23 -0.05 0.03 -0.39 -0.04 1.22 0.77 1oowA1 LEU 74 H -0.12 0.32 0.09 -0.55 8.37 8.11 1oowA1 LEU 74 HA -0.16 0.13 0.80 -0.75 4.35 4.37 1oowA1 LEU 74 HB2 -0.28 0.04 -0.11 -0.04 1.64 1.25 1oowA1 LEU 74 HB3 -0.47 0.01 -0.05 -0.04 1.64 1.09 1oowA1 LEU 74 HG -0.25 0.00 -0.20 -0.04 1.64 1.14 1oowA1 LEU 74 HD13 -0.81 0.01 -0.17 -0.04 0.93 -0.09 1oowA1 LEU 74 HD23 -0.56 0.03 -0.23 -0.04 0.89 0.09 1oowA1 THR 75 H -0.01 0.02 0.13 -0.55 8.28 7.88 1oowA1 THR 75 HA -0.01 0.06 0.93 -0.75 4.39 4.62 1oowA1 THR 75 HB 0.00 0.02 -0.03 -0.04 4.32 4.27 1oowA1 THR 75 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.92 1oowA1 GLU 76 H 0.08 -0.03 0.12 -0.55 8.60 8.23 1oowA1 GLU 76 HA 0.04 0.04 0.45 -0.75 4.29 4.07 1oowA1 GLU 76 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1oowA1 GLU 76 HB3 0.11 -0.04 0.09 -0.04 1.99 2.10 1oowA1 GLU 76 HG2 -0.02 0.10 -0.13 -0.04 2.34 2.25 1oowA1 GLU 76 HG3 -0.02 0.16 -0.16 -0.04 2.34 2.29 1oowA1 LYS 77 H 0.04 0.05 0.21 -0.55 8.42 8.17 1oowA1 LYS 77 HA 0.09 0.08 0.31 -0.75 4.32 4.05 1oowA1 LYS 77 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 1oowA1 LYS 77 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 1oowA1 LYS 77 HG2 0.03 0.01 -0.13 -0.04 1.46 1.32 1oowA1 LYS 77 HG3 0.03 0.06 0.06 -0.04 1.46 1.57 1oowA1 LYS 77 HD2 0.01 -0.02 0.05 -0.04 1.69 1.70 1oowA1 LYS 77 HD3 0.02 -0.07 0.06 -0.04 1.68 1.64 1oowA1 LYS 77 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1oowA1 LYS 77 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 1oowA1 GLY 78 H 0.08 0.47 0.37 -0.55 8.43 8.81 1oowA1 GLY 78 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1oowA1 GLY 78 HA3 -0.07 0.18 0.74 -0.51 4.01 4.35 1oowA1 THR 79 H -0.06 0.14 0.18 -0.55 8.28 7.99 1oowA1 THR 79 HA 0.14 0.30 1.17 -0.75 4.39 5.24 1oowA1 THR 79 HB 0.03 0.05 0.04 -0.04 4.32 4.40 1oowA1 THR 79 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1oowA1 TYR 80 H 0.28 0.58 0.37 -0.55 8.29 8.98 1oowA1 TYR 80 HA 0.12 0.32 1.08 -0.75 4.56 5.32 1oowA1 TYR 80 HB2 0.26 -0.06 0.10 -0.04 3.06 3.32 1oowA1 TYR 80 HB3 0.42 -0.00 -0.05 -0.04 2.98 3.31 1oowA1 TYR 80 HD2 -0.05 0.04 -0.19 -0.04 7.15 6.91 1oowA1 TYR 80 HE2 -0.09 0.01 -0.13 -0.04 6.85 6.60 1oowA1 LYS 81 H 0.20 0.46 0.28 -0.55 8.42 8.80 1oowA1 LYS 81 HA -0.04 0.38 1.17 -0.75 4.32 5.07 1oowA1 LYS 81 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1oowA1 LYS 81 HB3 0.07 0.02 0.22 -0.04 1.79 2.06 1oowA1 LYS 81 HG2 0.13 -0.17 -0.10 -0.04 1.46 1.27 1oowA1 LYS 81 HG3 0.02 0.13 0.02 -0.04 1.46 1.59 1oowA1 LYS 81 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1oowA1 LYS 81 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1oowA1 LYS 81 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1oowA1 LYS 81 HE3 0.05 -0.07 -0.05 -0.04 2.99 2.88 1oowA1 PHE 82 H -0.52 0.61 0.35 -0.55 8.34 8.23 1oowA1 PHE 82 HA -0.25 0.10 0.87 -0.75 4.62 4.58 1oowA1 PHE 82 HB2 -0.88 0.03 -0.02 -0.04 3.15 2.24 1oowA1 PHE 82 HB3 -1.14 -0.02 -0.22 -0.04 3.06 1.65 1oowA1 PHE 82 HD2 -0.45 0.02 -0.37 -0.04 7.28 6.44 1oowA1 PHE 82 HE2 -1.10 0.01 -0.33 -0.04 7.38 5.91 1oowA1 PHE 82 HZ 0.14 0.08 -0.20 -0.04 7.32 7.30 1oowA1 TYR 83 H -0.32 0.60 0.37 -0.55 8.29 8.39 1oowA1 TYR 83 HA 0.28 0.16 0.82 -0.75 4.56 5.06 1oowA1 TYR 83 HB2 0.09 0.12 0.06 -0.04 3.06 3.29 1oowA1 TYR 83 HB3 0.04 0.04 -0.09 -0.04 2.98 2.92 1oowA1 TYR 83 HD2 0.03 -0.00 -0.55 -0.04 7.15 6.59 1oowA1 TYR 83 HE2 0.03 -0.05 -0.17 -0.04 6.85 6.61 1oowA1 CYS 84 H 0.39 0.65 0.21 -0.55 8.50 9.21 1oowA1 CYS 84 HA 0.16 0.18 0.79 -0.75 4.58 4.95 1oowA1 CYS 84 HB2 0.01 0.11 0.08 -0.04 2.97 3.13 1oowA1 CYS 84 HB3 0.11 0.03 0.10 -0.04 2.97 3.18 1oowA1 SER 85 H 0.11 0.16 0.00 -0.55 8.46 8.18 1oowA1 SER 85 HA 0.27 0.03 0.25 -0.75 4.49 4.29 1oowA1 SER 85 HB2 0.04 0.03 0.10 -0.04 3.95 4.08 1oowA1 SER 85 HB3 0.05 0.04 -0.01 -0.04 3.93 3.98 1oowA1 PRO 86 HA -0.10 0.05 0.38 -0.51 4.44 4.26 1oowA1 PRO 86 HB2 -0.94 0.15 -0.07 -0.04 2.28 1.38 1oowA1 PRO 86 HB3 -0.27 0.03 0.06 -0.04 2.02 1.80 1oowA1 PRO 86 HG2 -0.18 0.14 -0.14 -0.04 2.03 1.81 1oowA1 PRO 86 HG3 -0.12 0.05 -0.06 -0.04 2.03 1.86 1oowA1 PRO 86 HD2 -0.01 -0.09 -0.01 -0.04 3.68 3.53 1oowA1 PRO 86 HD3 -0.03 0.15 0.05 -0.04 3.65 3.77 1oowA1 HIS 87 H 0.01 0.22 -0.55 -0.55 8.41 7.53 1oowA1 HIS 87 HA 0.02 0.18 0.86 -0.75 4.63 4.94 1oowA1 HIS 87 HB2 0.04 -0.00 0.01 -0.04 3.26 3.27 1oowA1 HIS 87 HB3 0.01 -0.02 0.12 -0.04 3.20 3.28 1oowA1 HIS 87 HD2 0.01 0.02 -0.13 -0.04 6.97 6.84 1oowA1 HIS 87 HE1 -0.14 0.31 -0.04 -0.04 7.75 7.83 1oowA1 GLN 88 H 0.07 0.49 -0.05 -0.55 8.47 8.43 1oowA1 GLN 88 HA 0.07 0.07 0.39 -0.75 4.36 4.14 1oowA1 GLN 88 HB2 -0.02 0.14 0.08 -0.04 2.15 2.31 1oowA1 GLN 88 HB3 -0.08 -0.06 0.09 -0.04 2.02 1.92 1oowA1 GLN 88 HG2 -0.16 -0.01 -0.16 -0.04 2.40 2.03 1oowA1 GLN 88 HG3 -0.29 -0.01 -0.06 -0.04 2.39 1.99 1oowA1 GLN 88 HE21 -0.56 -0.03 -0.08 -0.04 6.97 6.26 1oowA1 GLN 88 HE22 -0.55 0.00 -0.09 -0.04 7.69 7.01 1oowA1 GLY 89 H 0.00 0.18 -0.09 -0.55 8.43 7.98 1oowA1 GLY 89 HA2 -0.02 0.04 0.36 -0.51 4.01 3.89 1oowA1 GLY 89 HA3 0.00 0.05 0.27 -0.51 4.01 3.82 1oowA1 ALA 90 H 0.06 0.10 -0.52 -0.55 8.40 7.48 1oowA1 ALA 90 HA 0.01 0.08 0.48 -0.75 4.34 4.17 1oowA1 ALA 90 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1oowA1 GLY 91 H 0.02 0.50 -0.37 -0.55 8.43 8.03 1oowA1 GLY 91 HA2 0.02 -0.01 0.30 -0.51 4.01 3.80 1oowA1 GLY 91 HA3 0.01 0.07 0.61 -0.51 4.01 4.19 1oowA1 MET 92 H 0.06 0.48 -0.01 -0.55 8.47 8.45 1oowA1 MET 92 HA 0.00 0.17 0.78 -0.75 4.52 4.71 1oowA1 MET 92 HB2 -0.01 0.11 -0.03 -0.04 2.15 2.17 1oowA1 MET 92 HB3 0.04 -0.17 0.04 -0.04 2.03 1.90 1oowA1 MET 92 HG2 -0.87 -0.06 -0.22 -0.04 2.63 1.44 1oowA1 MET 92 HG3 -0.35 -0.02 -0.50 -0.04 2.56 1.65 1oowA1 MET 92 HE3 -1.02 0.01 -0.23 -0.04 2.10 0.82 1oowA1 VAL 93 H 0.14 0.58 0.10 -0.55 8.24 8.51 1oowA1 VAL 93 HA 0.23 0.12 1.04 -0.75 4.13 4.77 1oowA1 VAL 93 HB -0.01 0.05 0.12 -0.04 2.12 2.25 1oowA1 VAL 93 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 1oowA1 VAL 93 HG23 0.02 0.03 -0.04 -0.04 0.95 0.91 1oowA1 GLY 94 H -0.64 0.65 0.37 -0.55 8.43 8.27 1oowA1 GLY 94 HA2 -0.24 0.33 0.90 -0.51 4.01 4.48 1oowA1 GLY 94 HA3 -1.07 -0.04 0.39 -0.51 4.01 2.78 1oowA1 LYS 95 H -0.24 0.54 0.27 -0.55 8.42 8.44 1oowA1 LYS 95 HA -0.14 0.36 1.10 -0.75 4.32 4.89 1oowA1 LYS 95 HB2 -0.10 0.01 -0.12 -0.04 1.87 1.61 1oowA1 LYS 95 HB3 -0.08 -0.06 0.18 -0.04 1.79 1.79 1oowA1 LYS 95 HG2 -0.05 -0.06 -0.23 -0.04 1.46 1.08 1oowA1 LYS 95 HG3 -0.01 0.09 -0.00 -0.04 1.46 1.49 1oowA1 LYS 95 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1oowA1 LYS 95 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 1oowA1 LYS 95 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.85 1oowA1 LYS 95 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1oowA1 VAL 96 H 0.08 0.60 0.34 -0.55 8.24 8.71 1oowA1 VAL 96 HA -0.61 0.32 0.90 -0.75 4.13 4.00 1oowA1 VAL 96 HB -0.85 0.00 -0.14 -0.04 2.12 1.09 1oowA1 VAL 96 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.91 1oowA1 VAL 96 HG23 -0.23 -0.00 -0.30 -0.04 0.95 0.37 1oowA1 THR 97 H -0.13 0.59 0.38 -0.55 8.28 8.57 1oowA1 THR 97 HA 0.08 0.25 0.99 -0.75 4.39 4.96 1oowA1 THR 97 HB -0.00 -0.04 0.13 -0.04 4.32 4.37 1oowA1 THR 97 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 1oowA1 VAL 98 H 0.15 0.75 0.31 -0.55 8.24 8.90 1oowA1 VAL 98 HA 0.02 0.23 0.82 -0.75 4.13 4.45 1oowA1 VAL 98 HB 0.21 0.02 0.09 -0.04 2.12 2.39 1oowA1 VAL 98 HG13 0.03 -0.02 -0.47 -0.04 0.97 0.47 1oowA1 VAL 98 HG23 -0.13 -0.01 -0.24 -0.04 0.95 0.53 1oowA1 ASN 99 H 0.02 0.69 0.26 -0.55 8.53 8.95 1oowA1 ASN 99 HA 0.03 0.20 0.77 -0.75 4.76 5.00 1oowA1 ASN 99 HB2 0.02 0.00 0.03 -0.04 2.88 2.88 1oowA1 ASN 99 HB3 0.02 0.03 -0.22 -0.04 2.79 2.57 1oowA1 ASN 99 HD21 0.03 -0.03 -0.15 -0.04 7.03 6.83 1oowA1 ASN 99 HD22 0.02 -0.01 -0.15 -0.04 7.74 7.57