============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 55.131 19.465 11.240 -99.200 -91.000 TYR 11 0.840 58.707 26.513 10.527 -99.200 -91.000 TYR 24 0.840 39.712 27.058 17.244 -99.200 -91.000 HIS 27 0.900 37.855 30.265 12.637 -99.200 -91.000 TYR 38 0.840 47.990 35.329 5.607 -99.200 -91.000 HIS 40 0.900 43.887 33.156 3.732 -99.200 -91.000 TYR 42 0.840 44.964 24.578 2.050 -99.200 -91.000 TYR 45 0.840 42.146 27.009 -4.736 -99.200 -91.000 PHE 48 1.000 48.756 19.671 0.201 -99.200 -91.000 PHE 50 1.000 45.194 19.228 4.841 -99.200 -91.000 TYR 56 0.840 40.956 20.992 5.808 -99.200 -91.000 TYR 57 0.840 38.358 28.489 8.963 -99.200 -91.000 TYR 59 0.840 47.859 33.398 12.247 -99.200 -91.000 TYR 68 0.840 51.419 37.781 9.548 -99.200 -91.000 PHE 80 1.000 42.966 26.972 12.809 -99.200 -91.000 HIS 92 0.900 52.194 29.935 -1.107 -99.200 -91.000 PHE 100 1.000 50.025 27.276 0.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1trqA1 ALA 1 HA -0.02 -0.04 0.14 -0.75 4.34 3.67 1trqA1 ALA 1 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.34 1trqA1 CYS 2 H -0.03 0.12 0.06 -0.55 8.50 8.10 1trqA1 CYS 2 HA -0.00 0.14 0.69 -0.75 4.58 4.65 1trqA1 CYS 2 HB2 -0.03 -0.01 -0.07 -0.04 2.97 2.83 1trqA1 CYS 2 HB3 -0.01 0.03 -0.10 -0.04 2.97 2.84 1trqA1 ASP 3 H 0.03 0.49 0.37 -0.55 8.40 8.75 1trqA1 ASP 3 HA -0.16 0.10 0.56 -0.75 4.63 4.38 1trqA1 ASP 3 HB2 0.08 -0.03 0.08 -0.04 2.71 2.80 1trqA1 ASP 3 HB3 -0.16 0.00 0.00 -0.04 2.70 2.51 1trqA1 TYR 4 H 0.10 0.20 0.05 -0.55 8.29 8.08 1trqA1 TYR 4 HA 0.02 0.57 0.49 -0.75 4.56 4.88 1trqA1 TYR 4 HB2 0.17 -0.16 -0.06 -0.04 3.06 2.96 1trqA1 TYR 4 HB3 0.10 -0.01 -0.24 -0.04 2.98 2.79 1trqA1 TYR 4 HD2 0.01 0.01 -0.25 -0.04 7.15 6.88 1trqA1 TYR 4 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.66 1trqA1 THR 5 H 0.08 0.68 -0.03 -0.55 8.28 8.47 1trqA1 THR 5 HA -0.00 0.42 1.08 -0.75 4.39 5.13 1trqA1 THR 5 HB 0.01 -0.11 0.08 -0.04 4.32 4.26 1trqA1 THR 5 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 1trqA1 CYS 6 H -0.00 0.64 -0.00 -0.55 8.50 8.58 1trqA1 CYS 6 HA 0.07 0.13 0.70 -0.75 4.58 4.73 1trqA1 CYS 6 HB2 0.16 -0.06 0.14 -0.04 2.97 3.17 1trqA1 CYS 6 HB3 0.12 -0.04 0.00 -0.04 2.97 3.01 1trqA1 GLY 7 H 0.03 0.25 -0.15 -0.55 8.43 8.01 1trqA1 GLY 7 HA2 0.02 0.09 0.24 -0.51 4.01 3.85 1trqA1 GLY 7 HA3 0.02 -0.05 0.37 -0.51 4.01 3.84 1trqA1 SER 8 H -0.00 0.07 0.26 -0.55 8.46 8.25 1trqA1 SER 8 HA -0.02 0.13 0.49 -0.75 4.49 4.33 1trqA1 SER 8 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.97 1trqA1 SER 8 HB3 -0.02 0.03 0.05 -0.04 3.93 3.94 1trqA1 ASN 9 H -0.05 0.29 0.05 -0.55 8.53 8.27 1trqA1 ASN 9 HA -0.20 0.04 0.46 -0.75 4.76 4.30 1trqA1 ASN 9 HB2 -0.13 0.03 0.11 -0.04 2.88 2.84 1trqA1 ASN 9 HB3 -0.50 0.03 -0.02 -0.04 2.79 2.26 1trqA1 ASN 9 HD21 0.04 -0.06 0.09 -0.04 7.03 7.06 1trqA1 ASN 9 HD22 0.07 0.06 0.11 -0.04 7.74 7.93 1trqA1 CYS 10 H -0.32 0.18 0.20 -0.55 8.50 8.02 1trqA1 CYS 10 HA -0.18 0.20 0.83 -0.75 4.58 4.67 1trqA1 CYS 10 HB2 -0.10 0.07 -0.00 -0.04 2.97 2.90 1trqA1 CYS 10 HB3 -0.12 -0.01 0.14 -0.04 2.97 2.94 1trqA1 TYR 11 H -0.01 0.57 0.32 -0.55 8.29 8.62 1trqA1 TYR 11 HA 0.03 0.19 1.01 -0.75 4.56 5.03 1trqA1 TYR 11 HB2 0.11 0.02 0.00 -0.04 3.06 3.15 1trqA1 TYR 11 HB3 0.03 -0.05 0.05 -0.04 2.98 2.98 1trqA1 TYR 11 HD2 0.01 0.03 -0.13 -0.04 7.15 7.02 1trqA1 TYR 11 HE2 -0.01 0.03 -0.28 -0.04 6.85 6.56 1trqA1 SER 12 H 0.17 0.12 0.21 -0.55 8.46 8.42 1trqA1 SER 12 HA 0.09 0.20 0.89 -0.75 4.49 4.92 1trqA1 SER 12 HB2 0.04 0.12 0.21 -0.04 3.95 4.28 1trqA1 SER 12 HB3 0.06 0.15 0.12 -0.04 3.93 4.22 1trqA1 SER 13 H 0.07 0.27 0.18 -0.55 8.46 8.42 1trqA1 SER 13 HA 0.15 0.13 0.48 -0.75 4.49 4.49 1trqA1 SER 13 HB2 0.04 0.02 0.16 -0.04 3.95 4.13 1trqA1 SER 13 HB3 0.04 0.06 -0.02 -0.04 3.93 3.96 1trqA1 SER 14 H 0.04 0.08 -0.17 -0.55 8.46 7.86 1trqA1 SER 14 HA 0.01 0.13 0.36 -0.75 4.49 4.23 1trqA1 SER 14 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1trqA1 SER 14 HB3 0.02 0.04 -0.04 -0.04 3.93 3.92 1trqA1 ASP 15 H 0.05 0.06 -0.37 -0.55 8.40 7.59 1trqA1 ASP 15 HA 0.01 0.14 0.45 -0.75 4.63 4.48 1trqA1 ASP 15 HB2 0.11 0.09 0.21 -0.04 2.71 3.07 1trqA1 ASP 15 HB3 0.01 0.06 0.00 -0.04 2.70 2.74 1trqA1 VAL 16 H -0.02 0.37 -0.05 -0.55 8.24 7.99 1trqA1 VAL 16 HA -0.20 0.01 0.33 -0.75 4.13 3.52 1trqA1 VAL 16 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1trqA1 VAL 16 HG13 -0.22 0.00 -0.13 -0.04 0.97 0.58 1trqA1 VAL 16 HG23 -0.29 0.03 -0.04 -0.04 0.95 0.61 1trqA1 SER 17 H -0.03 0.46 -0.43 -0.55 8.46 7.91 1trqA1 SER 17 HA -0.08 0.02 0.34 -0.75 4.49 4.03 1trqA1 SER 17 HB2 -0.02 0.20 0.10 -0.04 3.95 4.18 1trqA1 SER 17 HB3 -0.03 0.05 -0.04 -0.04 3.93 3.86 1trqA1 THR 18 H -0.04 0.44 -0.21 -0.55 8.28 7.92 1trqA1 THR 18 HA -0.04 0.06 0.56 -0.75 4.39 4.22 1trqA1 THR 18 HB -0.01 0.08 0.20 -0.04 4.32 4.55 1trqA1 THR 18 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1trqA1 ALA 19 H -0.05 0.50 -0.02 -0.55 8.40 8.29 1trqA1 ALA 19 HA 0.07 0.04 0.55 -0.75 4.34 4.24 1trqA1 ALA 19 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 1trqA1 GLN 20 H -0.08 0.43 -0.26 -0.55 8.47 8.02 1trqA1 GLN 20 HA -0.11 0.03 0.30 -0.75 4.36 3.82 1trqA1 GLN 20 HB2 -0.10 0.06 0.03 -0.04 2.15 2.10 1trqA1 GLN 20 HB3 -0.15 0.09 0.02 -0.04 2.02 1.94 1trqA1 GLN 20 HG2 -0.44 -0.02 -0.11 -0.04 2.40 1.79 1trqA1 GLN 20 HG3 -0.10 -0.05 -0.13 -0.04 2.39 2.07 1trqA1 GLN 20 HE21 -0.16 0.07 -0.26 -0.04 6.97 6.59 1trqA1 GLN 20 HE22 -0.33 -0.05 -0.29 -0.04 7.69 6.98 1trqA1 ALA 21 H -0.12 0.32 -0.38 -0.55 8.40 7.67 1trqA1 ALA 21 HA -0.16 0.06 0.50 -0.75 4.34 3.98 1trqA1 ALA 21 HB3 -0.08 0.04 0.12 -0.04 1.41 1.44 1trqA1 ALA 22 H -0.13 0.37 -0.19 -0.55 8.40 7.90 1trqA1 ALA 22 HA -0.11 0.04 0.44 -0.75 4.34 3.95 1trqA1 ALA 22 HB3 -0.10 0.04 0.13 -0.04 1.41 1.44 1trqA1 GLY 23 H -0.42 0.53 -0.14 -0.55 8.43 7.85 1trqA1 GLY 23 HA2 -0.78 0.05 0.31 -0.51 4.01 3.09 1trqA1 GLY 23 HA3 -0.25 0.07 0.21 -0.51 4.01 3.53 1trqA1 TYR 24 H -0.34 0.47 -0.25 -0.55 8.29 7.62 1trqA1 TYR 24 HA -0.10 0.06 0.47 -0.75 4.56 4.23 1trqA1 TYR 24 HB2 -1.03 0.02 0.07 -0.04 3.06 2.08 1trqA1 TYR 24 HB3 -0.36 0.07 0.01 -0.04 2.98 2.66 1trqA1 TYR 24 HD2 -0.07 -0.01 -0.11 -0.04 7.15 6.92 1trqA1 TYR 24 HE2 0.07 -0.04 -0.09 -0.04 6.85 6.75 1trqA1 LYS 25 H -0.10 0.32 -0.43 -0.55 8.42 7.66 1trqA1 LYS 25 HA -0.06 0.02 0.46 -0.75 4.32 3.99 1trqA1 LYS 25 HB2 -0.05 0.09 0.16 -0.04 1.87 2.02 1trqA1 LYS 25 HB3 -0.08 0.18 0.27 -0.04 1.79 2.11 1trqA1 LYS 25 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.33 1trqA1 LYS 25 HG3 -0.04 0.00 -0.25 -0.04 1.46 1.13 1trqA1 LYS 25 HD2 -0.04 -0.03 0.07 -0.04 1.69 1.65 1trqA1 LYS 25 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1trqA1 LYS 25 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1trqA1 LYS 25 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1trqA1 LEU 26 H -0.09 0.65 0.03 -0.55 8.37 8.41 1trqA1 LEU 26 HA -0.02 -0.04 0.43 -0.75 4.35 3.96 1trqA1 LEU 26 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 1trqA1 LEU 26 HB3 0.07 0.28 0.07 -0.04 1.64 2.02 1trqA1 LEU 26 HG -0.03 -0.00 0.05 -0.04 1.64 1.61 1trqA1 LEU 26 HD13 0.11 -0.00 -0.13 -0.04 0.93 0.87 1trqA1 LEU 26 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.76 1trqA1 HIS 27 H 0.02 0.32 -0.44 -0.55 8.41 7.75 1trqA1 HIS 27 HA -0.10 0.06 0.34 -0.75 4.63 4.16 1trqA1 HIS 27 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 1trqA1 HIS 27 HB3 -0.18 0.01 0.15 -0.04 3.20 3.13 1trqA1 HIS 27 HD2 -0.57 0.04 -0.16 -0.04 6.97 6.23 1trqA1 HIS 27 HE1 -0.75 -0.04 -0.06 -0.04 7.75 6.85 1trqA1 GLU 28 H -0.22 0.38 -0.35 -0.55 8.60 7.86 1trqA1 GLU 28 HA -0.36 0.01 0.43 -0.75 4.29 3.61 1trqA1 GLU 28 HB2 -0.16 0.20 0.22 -0.04 2.09 2.31 1trqA1 GLU 28 HB3 -0.13 -0.07 -0.15 -0.04 1.99 1.60 1trqA1 GLU 28 HG2 -0.17 -0.06 0.04 -0.04 2.34 2.10 1trqA1 GLU 28 HG3 -0.46 0.10 0.04 -0.04 2.34 1.99 1trqA1 ASP 29 H -0.12 0.36 -0.13 -0.55 8.40 7.96 1trqA1 ASP 29 HA -0.08 0.09 0.69 -0.75 4.63 4.58 1trqA1 ASP 29 HB2 -0.04 0.00 -0.00 -0.04 2.71 2.62 1trqA1 ASP 29 HB3 -0.04 -0.06 0.10 -0.04 2.70 2.66 1trqA1 GLY 30 H -0.14 0.25 -0.35 -0.55 8.43 7.64 1trqA1 GLY 30 HA2 -0.09 0.04 0.24 -0.51 4.01 3.69 1trqA1 GLY 30 HA3 -0.07 -0.00 0.36 -0.51 4.01 3.79 1trqA1 GLU 31 H -0.02 0.59 0.11 -0.55 8.60 8.74 1trqA1 GLU 31 HA 0.02 0.15 0.94 -0.75 4.29 4.65 1trqA1 GLU 31 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 1trqA1 GLU 31 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1trqA1 GLU 31 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1trqA1 GLU 31 HG3 0.00 0.12 -0.18 -0.04 2.34 2.24 1trqA1 THR 32 H 0.06 0.09 0.14 -0.55 8.28 8.02 1trqA1 THR 32 HA 0.16 0.40 0.84 -0.75 4.39 5.03 1trqA1 THR 32 HB 0.11 -0.20 -0.05 -0.04 4.32 4.14 1trqA1 THR 32 HG23 0.11 0.05 -0.32 -0.04 1.22 1.02 1trqA1 VAL 33 H 0.20 0.24 0.13 -0.55 8.24 8.26 1trqA1 VAL 33 HA 0.12 0.01 0.62 -0.75 4.13 4.13 1trqA1 VAL 33 HB 0.27 0.12 -0.35 -0.04 2.12 2.12 1trqA1 VAL 33 HG13 0.32 -0.02 -0.28 -0.04 0.97 0.95 1trqA1 VAL 33 HG23 0.09 0.06 0.04 -0.04 0.95 1.10 1trqA1 GLY 34 H 0.10 0.19 0.11 -0.55 8.43 8.29 1trqA1 GLY 34 HA2 0.16 -0.02 0.41 -0.51 4.01 4.04 1trqA1 GLY 34 HA3 0.38 0.15 0.69 -0.51 4.01 4.72 1trqA1 SER 35 H 0.14 0.16 0.19 -0.55 8.46 8.40 1trqA1 SER 35 HA 0.04 0.18 0.53 -0.75 4.49 4.49 1trqA1 SER 35 HB2 0.04 0.07 0.05 -0.04 3.95 4.07 1trqA1 SER 35 HB3 0.04 0.04 0.12 -0.04 3.93 4.09 1trqA1 ASN 36 H 0.04 -0.02 -0.26 -0.55 8.53 7.74 1trqA1 ASN 36 HA -0.10 0.22 0.73 -0.75 4.76 4.86 1trqA1 ASN 36 HB2 -0.38 -0.03 -0.01 -0.04 2.88 2.41 1trqA1 ASN 36 HB3 -0.34 0.06 0.07 -0.04 2.79 2.54 1trqA1 ASN 36 HD21 0.10 0.00 -0.03 -0.04 7.03 7.05 1trqA1 ASN 36 HD22 0.23 0.00 -0.01 -0.04 7.74 7.92 1trqA1 SER 37 H -0.00 0.10 -0.56 -0.55 8.46 7.46 1trqA1 SER 37 HA 0.08 -0.03 0.12 -0.75 4.49 3.90 1trqA1 SER 37 HB2 0.00 0.07 -0.36 -0.04 3.95 3.62 1trqA1 SER 37 HB3 0.07 0.06 0.01 -0.04 3.93 4.03 1trqA1 TYR 38 H 0.21 0.48 0.11 -0.55 8.29 8.54 1trqA1 TYR 38 HA 0.07 0.05 0.59 -0.75 4.56 4.52 1trqA1 TYR 38 HB2 -0.07 0.03 0.12 -0.04 3.06 3.10 1trqA1 TYR 38 HB3 -0.19 0.01 0.15 -0.04 2.98 2.91 1trqA1 TYR 38 HD2 -0.28 0.03 -0.04 -0.04 7.15 6.81 1trqA1 TYR 38 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.70 1trqA1 PRO 39 HA 0.35 0.06 0.58 -0.51 4.44 4.92 1trqA1 PRO 39 HB2 0.24 -0.01 -0.05 -0.04 2.28 2.42 1trqA1 PRO 39 HB3 0.42 -0.05 0.08 -0.04 2.02 2.42 1trqA1 PRO 39 HG2 0.21 0.02 0.04 -0.04 2.03 2.26 1trqA1 PRO 39 HG3 0.16 0.26 0.18 -0.04 2.03 2.58 1trqA1 PRO 39 HD2 0.22 0.28 0.46 -0.04 3.68 4.60 1trqA1 PRO 39 HD3 0.33 -0.00 0.02 -0.04 3.65 3.96 1trqA1 HIS 40 H -0.02 0.26 0.33 -0.55 8.41 8.44 1trqA1 HIS 40 HA 0.22 0.21 0.84 -0.75 4.63 5.14 1trqA1 HIS 40 HB2 0.07 -0.15 0.22 -0.04 3.26 3.37 1trqA1 HIS 40 HB3 0.05 0.37 0.07 -0.04 3.20 3.65 1trqA1 HIS 40 HD2 -0.37 0.38 -0.18 -0.04 6.97 6.75 1trqA1 HIS 40 HE1 0.22 -0.10 -0.07 -0.04 7.75 7.76 1trqA1 LYS 41 H 0.22 0.14 0.18 -0.55 8.42 8.41 1trqA1 LYS 41 HA -0.24 0.25 0.74 -0.75 4.32 4.31 1trqA1 LYS 41 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1trqA1 LYS 41 HB3 -0.04 -0.08 -0.04 -0.04 1.79 1.59 1trqA1 LYS 41 HG2 -0.23 0.01 0.04 -0.04 1.46 1.24 1trqA1 LYS 41 HG3 -0.70 0.19 0.16 -0.04 1.46 1.06 1trqA1 LYS 41 HD2 -0.07 -0.04 0.01 -0.04 1.69 1.54 1trqA1 LYS 41 HD3 -0.17 -0.03 0.03 -0.04 1.68 1.47 1trqA1 LYS 41 HE2 0.05 -0.01 0.03 -0.04 2.99 3.03 1trqA1 LYS 41 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 1trqA1 TYR 42 H -0.02 0.54 0.02 -0.55 8.29 8.28 1trqA1 TYR 42 HA -0.02 0.10 0.76 -0.75 4.56 4.65 1trqA1 TYR 42 HB2 -0.07 0.04 -0.14 -0.04 3.06 2.84 1trqA1 TYR 42 HB3 0.01 0.00 -0.13 -0.04 2.98 2.82 1trqA1 TYR 42 HD2 0.01 0.08 -0.10 -0.04 7.15 7.11 1trqA1 TYR 42 HE2 -0.11 0.06 -0.08 -0.04 6.85 6.68 1trqA1 ASN 43 H -0.56 0.12 0.08 -0.55 8.53 7.62 1trqA1 ASN 43 HA -0.18 0.20 0.63 -0.75 4.76 4.66 1trqA1 ASN 43 HB2 -0.77 -0.09 0.08 -0.04 2.88 2.06 1trqA1 ASN 43 HB3 0.03 0.06 -0.04 -0.04 2.79 2.80 1trqA1 ASN 43 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 1trqA1 ASN 43 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.66 1trqA1 ASN 44 H -1.21 -0.02 0.03 -0.55 8.53 6.78 1trqA1 ASN 44 HA -0.58 -0.07 0.28 -0.75 4.76 3.63 1trqA1 ASN 44 HB2 -0.08 0.06 -0.38 -0.04 2.88 2.44 1trqA1 ASN 44 HB3 -0.10 0.21 0.35 -0.04 2.79 3.21 1trqA1 ASN 44 HD21 -0.48 0.19 -0.02 -0.04 7.03 6.68 1trqA1 ASN 44 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 1trqA1 TYR 45 H -0.46 0.03 0.06 -0.55 8.29 7.37 1trqA1 TYR 45 HA -0.11 0.15 0.33 -0.75 4.56 4.17 1trqA1 TYR 45 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 1trqA1 TYR 45 HB3 -0.06 0.07 0.05 -0.04 2.98 3.01 1trqA1 TYR 45 HD2 -0.04 0.04 -0.07 -0.04 7.15 7.04 1trqA1 TYR 45 HE2 -0.03 0.04 -0.02 -0.04 6.85 6.81 1trqA1 GLU 46 H -0.20 -0.16 -0.48 -0.55 8.60 7.22 1trqA1 GLU 46 HA -0.19 0.09 0.29 -0.75 4.29 3.73 1trqA1 GLU 46 HB2 -0.77 -0.15 0.04 -0.04 2.09 1.17 1trqA1 GLU 46 HB3 -1.48 0.04 -0.13 -0.04 1.99 0.38 1trqA1 GLU 46 HG2 -0.51 -0.01 -0.07 -0.04 2.34 1.70 1trqA1 GLU 46 HG3 -0.27 0.21 0.05 -0.04 2.34 2.29 1trqA1 GLY 47 H -0.32 0.01 -0.09 -0.55 8.43 7.48 1trqA1 GLY 47 HA2 -0.12 0.10 0.23 -0.51 4.01 3.71 1trqA1 GLY 47 HA3 -0.12 0.17 0.59 -0.51 4.01 4.14 1trqA1 PHE 48 H -0.55 -0.14 -0.08 -0.55 8.34 7.01 1trqA1 PHE 48 HA -0.12 0.07 0.28 -0.75 4.62 4.10 1trqA1 PHE 48 HB2 -0.90 -0.04 -0.09 -0.04 3.15 2.09 1trqA1 PHE 48 HB3 -0.23 0.05 -0.07 -0.04 3.06 2.77 1trqA1 PHE 48 HD2 -0.14 0.03 -0.09 -0.04 7.28 7.04 1trqA1 PHE 48 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1trqA1 PHE 48 HZ 0.11 0.03 -0.52 -0.04 7.32 6.90 1trqA1 ASP 49 H 0.07 0.11 0.05 -0.55 8.40 8.09 1trqA1 ASP 49 HA 0.01 0.20 0.79 -0.75 4.63 4.88 1trqA1 ASP 49 HB2 0.03 0.06 0.05 -0.04 2.71 2.80 1trqA1 ASP 49 HB3 0.05 -0.07 0.17 -0.04 2.70 2.80 1trqA1 PHE 50 H -0.07 0.25 -0.18 -0.55 8.34 7.78 1trqA1 PHE 50 HA -0.01 0.03 0.42 -0.75 4.62 4.30 1trqA1 PHE 50 HB2 0.09 0.11 0.00 -0.04 3.15 3.31 1trqA1 PHE 50 HB3 -0.03 -0.09 0.02 -0.04 3.06 2.92 1trqA1 PHE 50 HD2 -0.86 0.07 -0.13 -0.04 7.28 6.32 1trqA1 PHE 50 HE2 -0.41 -0.03 -0.18 -0.04 7.38 6.72 1trqA1 PHE 50 HZ -0.27 -0.07 -0.18 -0.04 7.32 6.77 1trqA1 SER 51 H 0.14 0.15 0.22 -0.55 8.46 8.43 1trqA1 SER 51 HA 0.10 0.12 0.50 -0.75 4.49 4.45 1trqA1 SER 51 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 1trqA1 SER 51 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 1trqA1 VAL 52 H 0.13 -0.03 -0.12 -0.55 8.24 7.67 1trqA1 VAL 52 HA 0.10 0.12 0.62 -0.75 4.13 4.23 1trqA1 VAL 52 HB 0.03 0.02 -0.01 -0.04 2.12 2.12 1trqA1 VAL 52 HG13 0.15 0.04 -0.31 -0.04 0.97 0.81 1trqA1 VAL 52 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 1trqA1 SER 53 H 0.12 0.06 0.08 -0.55 8.46 8.16 1trqA1 SER 53 HA 0.10 0.07 0.32 -0.75 4.49 4.22 1trqA1 SER 53 HB2 0.06 -0.04 0.09 -0.04 3.95 4.03 1trqA1 SER 53 HB3 0.05 0.02 -0.05 -0.04 3.93 3.91 1trqA1 SER 54 H -0.07 0.08 0.14 -0.55 8.46 8.06 1trqA1 SER 54 HA -0.96 0.06 0.38 -0.75 4.49 3.21 1trqA1 SER 54 HB2 -0.19 0.02 0.12 -0.04 3.95 3.86 1trqA1 SER 54 HB3 -0.17 0.02 0.03 -0.04 3.93 3.78 1trqA1 PRO 55 HA -0.49 0.05 0.41 -0.51 4.44 3.90 1trqA1 PRO 55 HB2 -0.30 0.11 0.08 -0.04 2.28 2.12 1trqA1 PRO 55 HB3 -0.18 0.03 0.14 -0.04 2.02 1.97 1trqA1 PRO 55 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1trqA1 PRO 55 HG3 -0.02 0.05 0.06 -0.04 2.03 2.07 1trqA1 PRO 55 HD2 0.01 0.10 0.51 -0.04 3.68 4.26 1trqA1 PRO 55 HD3 -0.05 0.10 -0.39 -0.04 3.65 3.27 1trqA1 TYR 56 H -0.33 0.21 0.24 -0.55 8.29 7.85 1trqA1 TYR 56 HA -0.13 0.37 1.17 -0.75 4.56 5.22 1trqA1 TYR 56 HB2 0.13 0.03 0.03 -0.04 3.06 3.21 1trqA1 TYR 56 HB3 0.01 -0.01 0.06 -0.04 2.98 3.00 1trqA1 TYR 56 HD2 0.11 0.09 -0.20 -0.04 7.15 7.11 1trqA1 TYR 56 HE2 0.15 0.06 -0.30 -0.04 6.85 6.71 1trqA1 TYR 57 H -0.18 0.65 0.40 -0.55 8.29 8.62 1trqA1 TYR 57 HA -0.09 0.23 0.91 -0.75 4.56 4.85 1trqA1 TYR 57 HB2 -1.28 -0.06 -0.07 -0.04 3.06 1.61 1trqA1 TYR 57 HB3 -0.40 0.08 -0.08 -0.04 2.98 2.54 1trqA1 TYR 57 HD2 -0.19 -0.01 -0.30 -0.04 7.15 6.61 1trqA1 TYR 57 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 1trqA1 GLU 58 H -0.00 0.67 0.31 -0.55 8.60 9.03 1trqA1 GLU 58 HA -0.13 0.36 1.16 -0.75 4.29 4.93 1trqA1 GLU 58 HB2 -0.17 -0.06 -0.02 -0.04 2.09 1.79 1trqA1 GLU 58 HB3 -0.19 -0.08 -0.08 -0.04 1.99 1.60 1trqA1 GLU 58 HG2 0.01 0.11 -0.17 -0.04 2.34 2.25 1trqA1 GLU 58 HG3 -0.25 -0.02 -0.17 -0.04 2.34 1.86 1trqA1 TYR 59 H -0.04 0.31 0.27 -0.55 8.29 8.28 1trqA1 TYR 59 HA -0.12 0.10 0.67 -0.75 4.56 4.46 1trqA1 TYR 59 HB2 0.14 0.04 -0.26 -0.04 3.06 2.94 1trqA1 TYR 59 HB3 0.04 -0.03 0.01 -0.04 2.98 2.97 1trqA1 TYR 59 HD2 0.06 -0.01 0.00 -0.04 7.15 7.17 1trqA1 TYR 59 HE2 0.14 0.02 -0.14 -0.04 6.85 6.83 1trqA1 PRO 60 HA -0.40 0.23 0.61 -0.51 4.44 4.37 1trqA1 PRO 60 HB2 -0.68 -0.08 -0.03 -0.04 2.28 1.44 1trqA1 PRO 60 HB3 -0.66 0.28 0.13 -0.04 2.02 1.73 1trqA1 PRO 60 HG2 -2.04 -0.01 0.04 -0.04 2.03 -0.02 1trqA1 PRO 60 HG3 -1.91 0.04 0.05 -0.04 2.03 0.16 1trqA1 PRO 60 HD2 -1.86 0.12 0.17 -0.04 3.68 2.07 1trqA1 PRO 60 HD3 -1.10 0.12 0.20 -0.04 3.65 2.82 1trqA1 ILE 61 H -0.22 0.60 0.21 -0.55 8.25 8.28 1trqA1 ILE 61 HA -0.14 0.10 0.76 -0.75 4.18 4.14 1trqA1 ILE 61 HB -0.27 0.03 -0.08 -0.04 1.89 1.53 1trqA1 ILE 61 HG12 -1.50 -0.05 -0.22 -0.04 1.49 -0.32 1trqA1 ILE 61 HG13 -0.51 0.11 -0.26 -0.04 1.21 0.51 1trqA1 ILE 61 HG23 -0.33 -0.03 -0.28 -0.04 0.93 0.25 1trqA1 ILE 61 HD13 -0.39 -0.01 -0.21 -0.04 0.88 0.23 1trqA1 LEU 62 H -0.04 0.25 0.09 -0.55 8.37 8.11 1trqA1 LEU 62 HA 0.05 0.10 0.80 -0.75 4.35 4.54 1trqA1 LEU 62 HB2 0.06 0.35 0.09 -0.04 1.64 2.10 1trqA1 LEU 62 HB3 0.07 -0.17 0.03 -0.04 1.64 1.53 1trqA1 LEU 62 HG 0.05 -0.02 -0.21 -0.04 1.64 1.43 1trqA1 LEU 62 HD13 0.15 0.01 -0.28 -0.04 0.93 0.78 1trqA1 LEU 62 HD23 0.06 0.03 -0.14 -0.04 0.89 0.80 1trqA1 SER 63 H 0.12 0.17 0.19 -0.55 8.46 8.39 1trqA1 SER 63 HA 0.26 0.13 0.36 -0.75 4.49 4.48 1trqA1 SER 63 HB2 0.02 0.04 0.11 -0.04 3.95 4.07 1trqA1 SER 63 HB3 0.09 -0.03 0.15 -0.04 3.93 4.10 1trqA1 SER 64 H 0.08 0.00 -0.25 -0.55 8.46 7.75 1trqA1 SER 64 HA 0.04 0.14 0.46 -0.75 4.49 4.37 1trqA1 SER 64 HB2 0.04 0.07 -0.00 -0.04 3.95 4.02 1trqA1 SER 64 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1trqA1 GLY 65 H 0.09 0.23 -0.39 -0.55 8.43 7.81 1trqA1 GLY 65 HA2 0.08 0.02 0.25 -0.51 4.01 3.85 1trqA1 GLY 65 HA3 0.05 0.16 0.62 -0.51 4.01 4.34 1trqA1 ASP 66 H 0.05 -0.10 -0.37 -0.55 8.40 7.43 1trqA1 ASP 66 HA 0.03 0.15 0.60 -0.75 4.63 4.65 1trqA1 ASP 66 HB2 0.03 0.14 0.01 -0.04 2.71 2.84 1trqA1 ASP 66 HB3 0.02 0.04 0.00 -0.04 2.70 2.72 1trqA1 VAL 67 H 0.04 0.13 0.12 -0.55 8.24 7.98 1trqA1 VAL 67 HA 0.09 0.06 0.66 -0.75 4.13 4.20 1trqA1 VAL 67 HB 0.05 -0.02 0.10 -0.04 2.12 2.21 1trqA1 VAL 67 HG13 0.15 0.03 -0.07 -0.04 0.97 1.04 1trqA1 VAL 67 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1trqA1 TYR 68 H 0.23 0.16 0.11 -0.55 8.29 8.24 1trqA1 TYR 68 HA -0.01 0.02 0.40 -0.75 4.56 4.21 1trqA1 TYR 68 HB2 -0.16 0.01 -0.01 -0.04 3.06 2.86 1trqA1 TYR 68 HB3 -0.27 0.07 0.08 -0.04 2.98 2.82 1trqA1 TYR 68 HD2 -0.14 0.08 -0.19 -0.04 7.15 6.86 1trqA1 TYR 68 HE2 0.07 0.17 -0.57 -0.04 6.85 6.48 1trqA1 SER 69 H -0.56 0.14 0.17 -0.55 8.46 7.66 1trqA1 SER 69 HA -0.13 0.20 0.66 -0.75 4.49 4.47 1trqA1 SER 69 HB2 -0.08 -0.03 0.16 -0.04 3.95 3.97 1trqA1 SER 69 HB3 -0.03 0.08 -0.04 -0.04 3.93 3.89 1trqA1 GLY 70 H -1.78 0.06 0.03 -0.55 8.43 6.20 1trqA1 GLY 70 HA2 -0.22 -0.07 0.31 -0.51 4.01 3.51 1trqA1 GLY 70 HA3 -0.18 0.22 0.81 -0.51 4.01 4.35 1trqA1 GLY 71 H 0.06 0.03 0.17 -0.55 8.43 8.15 1trqA1 GLY 71 HA2 0.06 0.02 0.33 -0.51 4.01 3.92 1trqA1 GLY 71 HA3 0.04 0.19 0.72 -0.51 4.01 4.45 1trqA1 SER 72 H 0.09 0.12 0.14 -0.55 8.46 8.26 1trqA1 SER 72 HA 0.11 0.10 0.47 -0.75 4.49 4.42 1trqA1 SER 72 HB2 0.06 0.02 0.16 -0.04 3.95 4.16 1trqA1 SER 72 HB3 0.07 0.01 0.13 -0.04 3.93 4.10 1trqA1 PRO 73 HA -0.34 0.07 0.43 -0.51 4.44 4.09 1trqA1 PRO 73 HB2 -0.40 0.07 -0.00 -0.04 2.28 1.90 1trqA1 PRO 73 HB3 -0.49 -0.01 0.07 -0.04 2.02 1.55 1trqA1 PRO 73 HG2 0.05 0.15 0.08 -0.04 2.03 2.27 1trqA1 PRO 73 HG3 0.21 0.01 0.07 -0.04 2.03 2.28 1trqA1 PRO 73 HD2 0.09 0.03 0.27 -0.04 3.68 4.02 1trqA1 PRO 73 HD3 0.17 0.24 0.27 -0.04 3.65 4.30 1trqA1 GLY 74 H 0.02 -0.01 -0.22 -0.55 8.43 7.68 1trqA1 GLY 74 HA2 0.03 0.00 0.28 -0.51 4.01 3.81 1trqA1 GLY 74 HA3 0.01 0.07 0.58 -0.51 4.01 4.15 1trqA1 ALA 75 H 0.05 0.05 0.23 -0.55 8.40 8.18 1trqA1 ALA 75 HA 0.14 0.27 0.78 -0.75 4.34 4.78 1trqA1 ALA 75 HB3 0.08 -0.03 0.08 -0.04 1.41 1.49 1trqA1 ASP 76 H 0.03 0.07 0.17 -0.55 8.40 8.12 1trqA1 ASP 76 HA 0.04 0.21 0.92 -0.75 4.63 5.05 1trqA1 ASP 76 HB2 0.01 0.14 0.11 -0.04 2.71 2.93 1trqA1 ASP 76 HB3 0.04 0.09 0.09 -0.04 2.70 2.87 1trqA1 ARG 77 H -0.09 0.69 0.38 -0.55 8.46 8.88 1trqA1 ARG 77 HA -0.20 0.20 0.93 -0.75 4.34 4.52 1trqA1 ARG 77 HB2 -0.34 -0.09 -0.13 -0.04 1.90 1.30 1trqA1 ARG 77 HB3 -0.24 -0.02 -0.10 -0.04 1.80 1.40 1trqA1 ARG 77 HG2 0.06 -0.04 -0.65 -0.04 1.67 1.00 1trqA1 ARG 77 HG3 0.08 -0.01 -0.23 -0.04 1.67 1.47 1trqA1 ARG 77 HD2 -0.13 -0.05 -0.26 -0.04 3.22 2.74 1trqA1 ARG 77 HD3 -0.28 0.06 -0.30 -0.04 3.22 2.67 1trqA1 VAL 78 H -0.16 0.61 0.30 -0.55 8.24 8.45 1trqA1 VAL 78 HA -0.26 0.14 1.01 -0.75 4.13 4.26 1trqA1 VAL 78 HB -0.21 -0.05 -0.00 -0.04 2.12 1.81 1trqA1 VAL 78 HG13 0.01 0.04 -0.02 -0.04 0.97 0.95 1trqA1 VAL 78 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 1trqA1 VAL 79 H -0.31 0.84 0.42 -0.55 8.24 8.65 1trqA1 VAL 79 HA -0.25 0.34 1.08 -0.75 4.13 4.54 1trqA1 VAL 79 HB -0.63 -0.09 0.16 -0.04 2.12 1.52 1trqA1 VAL 79 HG13 -0.38 0.01 -0.10 -0.04 0.97 0.46 1trqA1 VAL 79 HG23 -0.63 -0.01 -0.21 -0.04 0.95 0.06 1trqA1 PHE 80 H -0.31 0.65 0.38 -0.55 8.34 8.51 1trqA1 PHE 80 HA -0.11 0.25 1.04 -0.75 4.62 5.05 1trqA1 PHE 80 HB2 -0.07 -0.03 0.00 -0.04 3.15 3.01 1trqA1 PHE 80 HB3 -0.09 -0.07 -0.19 -0.04 3.06 2.67 1trqA1 PHE 80 HD2 0.03 0.01 -0.05 -0.04 7.28 7.22 1trqA1 PHE 80 HE2 0.06 0.00 -0.26 -0.04 7.38 7.14 1trqA1 PHE 80 HZ -0.12 0.14 -0.36 -0.04 7.32 6.93 1trqA1 ASN 81 H 0.47 0.07 0.29 -0.55 8.53 8.82 1trqA1 ASN 81 HA 0.19 0.23 0.92 -0.75 4.76 5.34 1trqA1 ASN 81 HB2 0.12 0.42 0.23 -0.04 2.88 3.62 1trqA1 ASN 81 HB3 0.31 -0.01 -0.28 -0.04 2.79 2.77 1trqA1 ASN 81 HD21 0.10 -0.17 -0.08 -0.04 7.03 6.84 1trqA1 ASN 81 HD22 0.09 0.79 -0.10 -0.04 7.74 8.48 1trqA1 GLU 82 H 0.23 0.39 0.14 -0.55 8.60 8.82 1trqA1 GLU 82 HA 0.36 0.09 0.28 -0.75 4.29 4.26 1trqA1 GLU 82 HB2 0.18 0.06 0.13 -0.04 2.09 2.43 1trqA1 GLU 82 HB3 0.16 0.02 -0.11 -0.04 1.99 2.02 1trqA1 GLU 82 HG2 0.20 0.01 0.06 -0.04 2.34 2.57 1trqA1 GLU 82 HG3 0.15 -0.00 0.04 -0.04 2.34 2.49 1trqA1 ASN 83 H 0.16 -0.04 -0.75 -0.55 8.53 7.35 1trqA1 ASN 83 HA 0.07 0.23 0.79 -0.75 4.76 5.09 1trqA1 ASN 83 HB2 0.06 -0.06 -0.04 -0.04 2.88 2.80 1trqA1 ASN 83 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 1trqA1 ASN 83 HD21 0.04 0.01 -0.04 -0.04 7.03 7.00 1trqA1 ASN 83 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.67 1trqA1 ASN 84 H 0.02 0.80 0.05 -0.55 8.53 8.86 1trqA1 ASN 84 HA -0.53 0.02 0.31 -0.75 4.76 3.81 1trqA1 ASN 84 HB2 -1.52 0.02 -0.20 -0.04 2.88 1.14 1trqA1 ASN 84 HB3 -0.47 0.13 0.25 -0.04 2.79 2.66 1trqA1 ASN 84 HD21 -0.32 -0.03 -0.02 -0.04 7.03 6.61 1trqA1 ASN 84 HD22 -0.38 0.02 0.01 -0.04 7.74 7.35 1trqA1 GLN 85 H 0.06 -0.02 0.02 -0.55 8.47 7.98 1trqA1 GLN 85 HA -0.06 0.22 0.86 -0.75 4.36 4.63 1trqA1 GLN 85 HB2 0.04 -0.08 -0.05 -0.04 2.15 2.02 1trqA1 GLN 85 HB3 0.00 0.08 -0.08 -0.04 2.02 1.98 1trqA1 GLN 85 HG2 -0.03 0.06 -0.10 -0.04 2.40 2.29 1trqA1 GLN 85 HG3 -0.03 0.06 -0.50 -0.04 2.39 1.89 1trqA1 GLN 85 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1trqA1 GLN 85 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.63 1trqA1 LEU 86 H -0.05 0.17 0.09 -0.55 8.37 8.03 1trqA1 LEU 86 HA -0.07 0.09 0.60 -0.75 4.35 4.22 1trqA1 LEU 86 HB2 -0.06 0.00 0.11 -0.04 1.64 1.65 1trqA1 LEU 86 HB3 -0.07 0.02 0.03 -0.04 1.64 1.58 1trqA1 LEU 86 HG -0.11 0.01 -0.07 -0.04 1.64 1.43 1trqA1 LEU 86 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1trqA1 LEU 86 HD23 -0.20 0.03 -0.08 -0.04 0.89 0.59 1trqA1 ALA 87 H -0.26 0.95 0.58 -0.55 8.40 9.12 1trqA1 ALA 87 HA -0.42 0.01 0.68 -0.75 4.34 3.86 1trqA1 ALA 87 HB3 -1.27 -0.02 -0.05 -0.04 1.41 0.03 1trqA1 GLY 88 H -0.48 0.42 0.35 -0.55 8.43 8.17 1trqA1 GLY 88 HA2 -0.21 0.08 0.30 -0.51 4.01 3.68 1trqA1 GLY 88 HA3 -0.30 0.10 0.41 -0.51 4.01 3.70 1trqA1 VAL 89 H -0.20 0.29 0.19 -0.55 8.24 7.97 1trqA1 VAL 89 HA -0.31 0.25 1.10 -0.75 4.13 4.42 1trqA1 VAL 89 HB -0.38 0.03 0.16 -0.04 2.12 1.88 1trqA1 VAL 89 HG13 -0.25 0.01 -0.07 -0.04 0.97 0.63 1trqA1 VAL 89 HG23 -0.78 -0.02 -0.10 -0.04 0.95 0.01 1trqA1 ILE 90 H -0.26 0.49 0.28 -0.55 8.25 8.22 1trqA1 ILE 90 HA -0.10 0.14 1.08 -0.75 4.18 4.54 1trqA1 ILE 90 HB -0.05 0.04 0.05 -0.04 1.89 1.90 1trqA1 ILE 90 HG12 -0.51 0.01 -0.09 -0.04 1.49 0.85 1trqA1 ILE 90 HG13 -0.75 0.02 -0.19 -0.04 1.21 0.24 1trqA1 ILE 90 HG23 -0.35 -0.03 -0.28 -0.04 0.93 0.23 1trqA1 ILE 90 HD13 -1.21 -0.01 -0.15 -0.04 0.88 -0.53 1trqA1 THR 91 H 0.25 0.62 0.37 -0.55 8.28 8.97 1trqA1 THR 91 HA 0.13 0.24 0.81 -0.75 4.39 4.82 1trqA1 THR 91 HB 0.08 0.05 -0.31 -0.04 4.32 4.10 1trqA1 THR 91 HG23 0.08 0.04 -0.19 -0.04 1.22 1.11 1trqA1 HIS 92 H -0.01 0.47 0.27 -0.55 8.41 8.58 1trqA1 HIS 92 HA -0.24 0.36 0.64 -0.75 4.63 4.64 1trqA1 HIS 92 HB2 -0.10 -0.12 0.12 -0.04 3.26 3.13 1trqA1 HIS 92 HB3 -0.15 0.07 0.07 -0.04 3.20 3.15 1trqA1 HIS 92 HD2 -0.09 0.02 0.04 -0.04 6.97 6.90 1trqA1 HIS 92 HE1 -0.71 0.10 -0.09 -0.04 7.75 7.01 1trqA1 THR 93 H 0.08 -0.03 -0.14 -0.55 8.28 7.63 1trqA1 THR 93 HA 0.05 0.08 0.48 -0.75 4.39 4.24 1trqA1 THR 93 HB 0.06 -0.02 -0.08 -0.04 4.32 4.23 1trqA1 THR 93 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.08 1trqA1 GLY 94 H 0.03 0.16 0.14 -0.55 8.43 8.21 1trqA1 GLY 94 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 1trqA1 GLY 94 HA3 0.04 0.09 0.48 -0.51 4.01 4.11 1trqA1 ALA 95 H 0.05 0.28 -0.93 -0.55 8.40 7.26 1trqA1 ALA 95 HA 0.06 0.04 0.54 -0.75 4.34 4.23 1trqA1 ALA 95 HB3 0.08 0.01 -0.37 -0.04 1.41 1.09 1trqA1 SER 96 H 0.04 0.10 0.06 -0.55 8.46 8.12 1trqA1 SER 96 HA 0.01 0.05 0.45 -0.75 4.49 4.25 1trqA1 SER 96 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 1trqA1 SER 96 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 1trqA1 GLY 97 H -0.01 0.12 0.19 -0.55 8.43 8.19 1trqA1 GLY 97 HA2 -0.03 0.03 0.33 -0.51 4.01 3.84 1trqA1 GLY 97 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.89 1trqA1 ASN 98 H -0.02 0.11 0.14 -0.55 8.53 8.21 1trqA1 ASN 98 HA -0.30 0.18 0.70 -0.75 4.76 4.60 1trqA1 ASN 98 HB2 -0.00 -0.03 0.10 -0.04 2.88 2.91 1trqA1 ASN 98 HB3 -0.05 0.00 0.18 -0.04 2.79 2.87 1trqA1 ASN 98 HD21 -0.17 -0.02 -0.03 -0.04 7.03 6.76 1trqA1 ASN 98 HD22 -0.44 0.05 0.03 -0.04 7.74 7.33 1trqA1 ASN 99 H 0.02 0.34 -0.59 -0.55 8.53 7.76 1trqA1 ASN 99 HA 0.13 -0.00 0.52 -0.75 4.76 4.64 1trqA1 ASN 99 HB2 0.05 0.14 -0.03 -0.04 2.88 3.00 1trqA1 ASN 99 HB3 0.09 -0.03 0.06 -0.04 2.79 2.87 1trqA1 ASN 99 HD21 0.03 -0.08 -0.01 -0.04 7.03 6.92 1trqA1 ASN 99 HD22 0.03 0.12 0.08 -0.04 7.74 7.93 1trqA1 PHE 100 H 0.25 0.13 0.14 -0.55 8.34 8.31 1trqA1 PHE 100 HA 0.06 0.33 0.81 -0.75 4.62 5.07 1trqA1 PHE 100 HB2 0.20 -0.12 -0.00 -0.04 3.15 3.19 1trqA1 PHE 100 HB3 0.24 0.00 -0.12 -0.04 3.06 3.14 1trqA1 PHE 100 HD2 -0.00 -0.09 -0.17 -0.04 7.28 6.97 1trqA1 PHE 100 HE2 -0.11 0.02 -0.14 -0.04 7.38 7.11 1trqA1 PHE 100 HZ -0.06 0.02 -0.15 -0.04 7.32 7.09 1trqA1 VAL 101 H 0.28 0.74 0.35 -0.55 8.24 9.05 1trqA1 VAL 101 HA 0.37 0.13 0.74 -0.75 4.13 4.61 1trqA1 VAL 101 HB 0.14 -0.02 0.11 -0.04 2.12 2.31 1trqA1 VAL 101 HG13 0.13 0.01 -0.29 -0.04 0.97 0.77 1trqA1 VAL 101 HG23 0.10 0.05 -0.16 -0.04 0.95 0.90 1trqA1 GLU 102 H 0.08 0.15 0.13 -0.55 8.60 8.41 1trqA1 GLU 102 HA -0.18 0.07 0.89 -0.75 4.29 4.32 1trqA1 GLU 102 HB2 -0.18 -0.06 0.12 -0.04 2.09 1.93 1trqA1 GLU 102 HB3 -0.12 0.17 -0.07 -0.04 1.99 1.93 1trqA1 GLU 102 HG2 -0.44 0.05 0.00 -0.04 2.34 1.91 1trqA1 GLU 102 HG3 -1.39 -0.10 -0.08 -0.04 2.34 0.74 1trqA1 CYS 103 H -0.04 0.67 0.41 -0.55 8.50 8.99 1trqA1 CYS 103 HA 0.06 0.07 0.59 -0.75 4.58 4.55 1trqA1 CYS 103 HB2 0.08 0.04 0.03 -0.04 2.97 3.08 1trqA1 CYS 103 HB3 0.17 -0.03 -0.37 -0.04 2.97 2.70 1trqA1 THR 104 H 0.05 0.47 0.26 -0.55 8.28 8.51 1trqA1 THR 104 HA 0.02 0.23 0.61 -0.75 4.39 4.49 1trqA1 THR 104 HB -0.00 0.02 0.08 -0.04 4.32 4.37 1trqA1 THR 104 HG23 0.02 0.02 0.00 -0.04 1.22 1.22