============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 -1.226 -5.025 -3.570 -99.200 -91.000 TYR 11 0.840 -0.507 -9.464 3.101 -99.200 -91.000 TYR 24 0.840 -7.014 8.862 5.884 -99.200 -91.000 HIS 27 0.900 -2.307 10.909 9.411 -99.200 -91.000 TYR 38 0.840 4.073 -0.045 13.737 -99.200 -91.000 HIS 40 0.900 6.601 3.351 12.816 -99.200 -91.000 TYR 42 0.840 8.211 4.313 3.377 -99.200 -91.000 TYR 45 0.840 14.858 8.381 4.920 -99.200 -91.000 PHE 48 1.000 10.186 0.957 -2.067 -99.200 -91.000 PHE 50 1.000 5.533 4.370 -2.536 -99.200 -91.000 TYR 56 0.840 4.562 8.757 -0.233 -99.200 -91.000 TYR 57 0.840 1.126 10.020 7.459 -99.200 -91.000 TRP 59 1.040 -2.364 -0.244 9.822 -99.200 -91.000 TRP6 59 1.020 -2.513 0.339 12.106 -99.200 -91.000 TYR 68 0.840 0.196 -3.552 15.022 -99.200 -91.000 PHE 80 1.000 -2.258 5.293 5.833 -99.200 -91.000 HIS 92 0.900 11.296 -3.712 7.624 -99.200 -91.000 PHE 100 1.000 9.821 -0.987 5.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lovA1 ALA 1 HA -0.02 -0.06 0.15 -0.75 4.34 3.66 1lovA1 ALA 1 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 1lovA1 CYS 2 H -0.02 0.11 0.03 -0.55 8.50 8.07 1lovA1 CYS 2 HA -0.00 0.10 0.63 -0.75 4.58 4.56 1lovA1 CYS 2 HB2 -0.01 -0.01 -0.09 -0.04 2.97 2.82 1lovA1 CYS 2 HB3 0.01 0.04 -0.07 -0.04 2.97 2.91 1lovA1 ASP 3 H 0.01 0.29 0.31 -0.55 8.40 8.46 1lovA1 ASP 3 HA -0.18 0.14 0.59 -0.75 4.63 4.42 1lovA1 ASP 3 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 1lovA1 ASP 3 HB3 -0.37 0.02 0.04 -0.04 2.70 2.36 1lovA1 TYR 4 H 0.11 0.40 0.09 -0.55 8.29 8.34 1lovA1 TYR 4 HA 0.03 0.18 0.63 -0.75 4.56 4.65 1lovA1 TYR 4 HB2 0.16 -0.08 -0.04 -0.04 3.06 3.06 1lovA1 TYR 4 HB3 0.08 -0.01 -0.15 -0.04 2.98 2.86 1lovA1 TYR 4 HD2 0.02 0.00 -0.20 -0.04 7.15 6.93 1lovA1 TYR 4 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.70 1lovA1 THR 5 H 0.11 0.06 -0.02 -0.55 8.28 7.88 1lovA1 THR 5 HA 0.04 0.37 1.02 -0.75 4.39 5.07 1lovA1 THR 5 HB 0.03 -0.12 0.13 -0.04 4.32 4.32 1lovA1 THR 5 HG23 0.00 0.02 -0.22 -0.04 1.22 0.98 1lovA1 CYS 6 H 0.06 0.67 0.03 -0.55 8.50 8.71 1lovA1 CYS 6 HA 0.07 0.16 0.80 -0.75 4.58 4.86 1lovA1 CYS 6 HB2 0.20 -0.04 0.11 -0.04 2.97 3.20 1lovA1 CYS 6 HB3 0.11 -0.02 -0.04 -0.04 2.97 2.98 1lovA1 GLY 7 H 0.04 0.26 -0.04 -0.55 8.43 8.14 1lovA1 GLY 7 HA2 0.03 0.10 0.28 -0.51 4.01 3.90 1lovA1 GLY 7 HA3 0.03 -0.03 0.47 -0.51 4.01 3.97 1lovA1 SER 8 H 0.01 0.10 0.26 -0.55 8.46 8.28 1lovA1 SER 8 HA -0.02 0.20 0.70 -0.75 4.49 4.62 1lovA1 SER 8 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1lovA1 SER 8 HB3 -0.02 0.03 0.12 -0.04 3.93 4.01 1lovA1 ASN 9 H -0.03 0.49 -0.02 -0.55 8.53 8.42 1lovA1 ASN 9 HA -0.17 0.15 0.75 -0.75 4.76 4.74 1lovA1 ASN 9 HB2 -0.06 0.04 0.13 -0.04 2.88 2.95 1lovA1 ASN 9 HB3 -0.49 0.03 -0.03 -0.04 2.79 2.26 1lovA1 ASN 9 HD21 0.04 -0.04 0.07 -0.04 7.03 7.05 1lovA1 ASN 9 HD22 0.09 0.01 0.07 -0.04 7.74 7.87 1lovA1 CYS 10 H -0.30 0.22 0.20 -0.55 8.50 8.06 1lovA1 CYS 10 HA -0.14 0.19 0.91 -0.75 4.58 4.79 1lovA1 CYS 10 HB2 -0.09 0.05 -0.03 -0.04 2.97 2.86 1lovA1 CYS 10 HB3 -0.12 0.01 0.14 -0.04 2.97 2.95 1lovA1 TYR 11 H 0.05 0.64 0.33 -0.55 8.29 8.76 1lovA1 TYR 11 HA 0.05 0.19 1.00 -0.75 4.56 5.04 1lovA1 TYR 11 HB2 0.14 -0.00 0.01 -0.04 3.06 3.18 1lovA1 TYR 11 HB3 0.08 0.01 -0.05 -0.04 2.98 2.99 1lovA1 TYR 11 HD2 0.03 0.01 -0.17 -0.04 7.15 6.98 1lovA1 TYR 11 HE2 -0.01 0.05 -0.37 -0.04 6.85 6.49 1lovA1 SER 12 H 0.18 0.14 0.21 -0.55 8.46 8.45 1lovA1 SER 12 HA 0.09 0.15 0.86 -0.75 4.49 4.84 1lovA1 SER 12 HB2 0.05 0.03 0.21 -0.04 3.95 4.20 1lovA1 SER 12 HB3 0.06 0.19 0.11 -0.04 3.93 4.24 1lovA1 SER 13 H 0.07 0.27 0.19 -0.55 8.46 8.44 1lovA1 SER 13 HA 0.22 0.11 0.42 -0.75 4.49 4.48 1lovA1 SER 13 HB2 0.05 0.01 0.12 -0.04 3.95 4.09 1lovA1 SER 13 HB3 0.07 0.06 0.05 -0.04 3.93 4.07 1lovA1 SER 14 H 0.06 0.09 -0.17 -0.55 8.46 7.89 1lovA1 SER 14 HA 0.03 0.12 0.44 -0.75 4.49 4.33 1lovA1 SER 14 HB2 0.03 0.08 0.03 -0.04 3.95 4.04 1lovA1 SER 14 HB3 0.03 0.05 0.08 -0.04 3.93 4.05 1lovA1 ASP 15 H 0.09 0.07 -0.24 -0.55 8.40 7.77 1lovA1 ASP 15 HA 0.06 0.12 0.40 -0.75 4.63 4.46 1lovA1 ASP 15 HB2 0.17 0.07 0.13 -0.04 2.71 3.05 1lovA1 ASP 15 HB3 0.14 0.06 0.00 -0.04 2.70 2.86 1lovA1 VAL 16 H 0.05 0.34 -0.25 -0.55 8.24 7.83 1lovA1 VAL 16 HA -0.11 0.03 0.39 -0.75 4.13 3.69 1lovA1 VAL 16 HB 0.02 0.12 0.11 -0.04 2.12 2.33 1lovA1 VAL 16 HG13 -0.19 -0.00 -0.13 -0.04 0.97 0.61 1lovA1 VAL 16 HG23 -0.23 0.03 -0.09 -0.04 0.95 0.62 1lovA1 SER 17 H 0.01 0.55 -0.07 -0.55 8.46 8.40 1lovA1 SER 17 HA -0.04 0.03 0.39 -0.75 4.49 4.11 1lovA1 SER 17 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 1lovA1 SER 17 HB3 -0.02 -0.00 0.02 -0.04 3.93 3.89 1lovA1 THR 18 H 0.01 0.51 -0.21 -0.55 8.28 8.03 1lovA1 THR 18 HA -0.01 0.03 0.42 -0.75 4.39 4.08 1lovA1 THR 18 HB 0.04 0.10 0.16 -0.04 4.32 4.57 1lovA1 THR 18 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1lovA1 ALA 19 H 0.03 0.50 -0.09 -0.55 8.40 8.29 1lovA1 ALA 19 HA 0.22 0.02 0.47 -0.75 4.34 4.30 1lovA1 ALA 19 HB3 0.15 0.03 0.12 -0.04 1.41 1.66 1lovA1 GLN 20 H -0.02 0.64 -0.13 -0.55 8.47 8.40 1lovA1 GLN 20 HA -0.10 -0.01 0.34 -0.75 4.36 3.83 1lovA1 GLN 20 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 1lovA1 GLN 20 HB3 -0.11 0.10 0.11 -0.04 2.02 2.09 1lovA1 GLN 20 HG2 -0.33 0.04 -0.32 -0.04 2.40 1.74 1lovA1 GLN 20 HG3 -0.29 -0.06 -0.10 -0.04 2.39 1.89 1lovA1 GLN 20 HE21 -0.10 -0.09 -0.32 -0.04 6.97 6.42 1lovA1 GLN 20 HE22 -0.24 -0.02 -0.37 -0.04 7.69 7.02 1lovA1 ALA 21 H -0.12 0.55 -0.20 -0.55 8.40 8.08 1lovA1 ALA 21 HA -0.17 0.01 0.40 -0.75 4.34 3.83 1lovA1 ALA 21 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 1lovA1 ALA 22 H -0.18 0.41 -0.23 -0.55 8.40 7.86 1lovA1 ALA 22 HA -0.21 0.02 0.46 -0.75 4.34 3.85 1lovA1 ALA 22 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1lovA1 GLY 23 H -0.88 0.55 -0.04 -0.55 8.43 7.51 1lovA1 GLY 23 HA2 -1.63 0.04 0.39 -0.51 4.01 2.31 1lovA1 GLY 23 HA3 -0.87 0.02 0.28 -0.51 4.01 2.92 1lovA1 TYR 24 H -0.61 0.73 -0.08 -0.55 8.29 7.78 1lovA1 TYR 24 HA -0.46 0.02 0.37 -0.75 4.56 3.74 1lovA1 TYR 24 HB2 -0.96 0.00 0.06 -0.04 3.06 2.13 1lovA1 TYR 24 HB3 -0.42 0.06 0.07 -0.04 2.98 2.64 1lovA1 TYR 24 HD2 -0.17 0.01 -0.08 -0.04 7.15 6.86 1lovA1 TYR 24 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 1lovA1 LYS 25 H -0.25 0.49 -0.26 -0.55 8.42 7.85 1lovA1 LYS 25 HA -0.22 -0.01 0.41 -0.75 4.32 3.74 1lovA1 LYS 25 HB2 -0.14 0.09 0.17 -0.04 1.87 1.95 1lovA1 LYS 25 HB3 -0.20 0.14 0.18 -0.04 1.79 1.87 1lovA1 LYS 25 HG2 -0.09 -0.03 -0.01 -0.04 1.46 1.28 1lovA1 LYS 25 HG3 -0.12 -0.01 -0.20 -0.04 1.46 1.09 1lovA1 LYS 25 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.54 1lovA1 LYS 25 HD3 -0.12 -0.03 0.08 -0.04 1.68 1.57 1lovA1 LYS 25 HE2 -0.07 0.06 0.04 -0.04 2.99 2.97 1lovA1 LYS 25 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1lovA1 LEU 26 H -0.29 0.47 -0.16 -0.55 8.37 7.84 1lovA1 LEU 26 HA -0.11 -0.05 0.41 -0.75 4.35 3.84 1lovA1 LEU 26 HB2 -0.21 0.12 0.17 -0.04 1.64 1.67 1lovA1 LEU 26 HB3 -0.02 0.21 -0.00 -0.04 1.64 1.79 1lovA1 LEU 26 HG -0.22 0.08 0.05 -0.04 1.64 1.51 1lovA1 LEU 26 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1lovA1 LEU 26 HD23 -0.00 -0.03 -0.11 -0.04 0.89 0.70 1lovA1 HIS 27 H -0.12 0.41 -0.20 -0.55 8.41 7.95 1lovA1 HIS 27 HA -0.16 0.07 0.44 -0.75 4.63 4.23 1lovA1 HIS 27 HB2 -0.13 -0.02 0.06 -0.04 3.26 3.14 1lovA1 HIS 27 HB3 -0.33 0.10 0.17 -0.04 3.20 3.10 1lovA1 HIS 27 HD2 -0.26 0.03 -0.10 -0.04 6.97 6.59 1lovA1 HIS 27 HE1 -0.20 -0.05 -0.05 -0.04 7.75 7.40 1lovA1 GLU 28 H -0.45 0.63 -0.04 -0.55 8.60 8.19 1lovA1 GLU 28 HA -0.45 0.01 0.44 -0.75 4.29 3.53 1lovA1 GLU 28 HB2 -0.34 0.08 0.16 -0.04 2.09 1.95 1lovA1 GLU 28 HB3 -0.25 -0.07 0.01 -0.04 1.99 1.64 1lovA1 GLU 28 HG2 -1.35 0.16 0.04 -0.04 2.34 1.16 1lovA1 GLU 28 HG3 -0.44 -0.08 -0.01 -0.04 2.34 1.77 1lovA1 ASP 29 H -0.21 0.52 -0.13 -0.55 8.40 8.03 1lovA1 ASP 29 HA -0.12 0.03 0.52 -0.75 4.63 4.31 1lovA1 ASP 29 HB2 -0.10 0.03 0.07 -0.04 2.71 2.67 1lovA1 ASP 29 HB3 -0.07 -0.08 0.06 -0.04 2.70 2.57 1lovA1 GLY 30 H -0.18 0.34 -0.40 -0.55 8.43 7.65 1lovA1 GLY 30 HA2 -0.11 0.04 0.29 -0.51 4.01 3.72 1lovA1 GLY 30 HA3 -0.08 0.01 0.54 -0.51 4.01 3.96 1lovA1 GLU 31 H -0.05 0.54 0.13 -0.55 8.60 8.67 1lovA1 GLU 31 HA 0.02 0.16 0.94 -0.75 4.29 4.65 1lovA1 GLU 31 HB2 -0.01 -0.04 -0.00 -0.04 2.09 2.00 1lovA1 GLU 31 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1lovA1 GLU 31 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.20 1lovA1 GLU 31 HG3 -0.03 0.06 -0.48 -0.04 2.34 1.84 1lovA1 THR 32 H 0.07 0.16 0.18 -0.55 8.28 8.15 1lovA1 THR 32 HA 0.20 0.40 0.84 -0.75 4.39 5.08 1lovA1 THR 32 HB 0.17 -0.08 -0.15 -0.04 4.32 4.21 1lovA1 THR 32 HG23 0.12 0.02 -0.37 -0.04 1.22 0.95 1lovA1 VAL 33 H 0.33 0.62 0.29 -0.55 8.24 8.93 1lovA1 VAL 33 HA 0.15 0.14 0.84 -0.75 4.13 4.51 1lovA1 VAL 33 HB 0.24 0.08 -0.17 -0.04 2.12 2.23 1lovA1 VAL 33 HG13 0.64 0.04 -0.12 -0.04 0.97 1.49 1lovA1 VAL 33 HG23 0.05 -0.04 -0.21 -0.04 0.95 0.71 1lovA1 GLY 34 H 0.11 0.17 0.10 -0.55 8.43 8.25 1lovA1 GLY 34 HA2 0.13 -0.05 0.45 -0.51 4.01 4.03 1lovA1 GLY 34 HA3 0.34 0.14 0.64 -0.51 4.01 4.62 1lovA1 SER 35 H 0.12 0.11 0.19 -0.55 8.46 8.33 1lovA1 SER 35 HA 0.06 0.15 0.45 -0.75 4.49 4.40 1lovA1 SER 35 HB2 0.07 -0.02 0.09 -0.04 3.95 4.05 1lovA1 SER 35 HB3 0.05 0.07 0.07 -0.04 3.93 4.08 1lovA1 ASN 36 H 0.07 -0.00 -0.24 -0.55 8.53 7.81 1lovA1 ASN 36 HA -0.00 0.18 0.60 -0.75 4.76 4.78 1lovA1 ASN 36 HB2 -0.47 -0.02 -0.04 -0.04 2.88 2.31 1lovA1 ASN 36 HB3 -0.11 0.06 0.07 -0.04 2.79 2.76 1lovA1 ASN 36 HD21 0.14 -0.02 -0.01 -0.04 7.03 7.10 1lovA1 ASN 36 HD22 0.30 0.03 -0.01 -0.04 7.74 8.02 1lovA1 SER 37 H 0.03 0.27 -0.73 -0.55 8.46 7.48 1lovA1 SER 37 HA 0.10 0.04 0.15 -0.75 4.49 4.03 1lovA1 SER 37 HB2 0.05 0.08 -0.16 -0.04 3.95 3.88 1lovA1 SER 37 HB3 0.09 0.02 0.02 -0.04 3.93 4.02 1lovA1 TYR 38 H 0.23 0.47 0.15 -0.55 8.29 8.59 1lovA1 TYR 38 HA 0.12 0.09 0.47 -0.75 4.56 4.49 1lovA1 TYR 38 HB2 0.10 -0.00 0.10 -0.04 3.06 3.22 1lovA1 TYR 38 HB3 0.10 0.00 0.13 -0.04 2.98 3.17 1lovA1 TYR 38 HD2 -0.26 0.04 0.00 -0.04 7.15 6.90 1lovA1 TYR 38 HE2 -0.30 -0.05 -0.06 -0.04 6.85 6.39 1lovA1 PRO 39 HA 0.55 0.08 0.54 -0.51 4.44 5.10 1lovA1 PRO 39 HB2 0.28 -0.01 -0.09 -0.04 2.28 2.42 1lovA1 PRO 39 HB3 0.52 -0.06 0.03 -0.04 2.02 2.46 1lovA1 PRO 39 HG2 0.21 0.03 0.02 -0.04 2.03 2.25 1lovA1 PRO 39 HG3 0.19 0.05 0.04 -0.04 2.03 2.27 1lovA1 PRO 39 HD2 0.24 0.30 0.48 -0.04 3.68 4.66 1lovA1 PRO 39 HD3 0.27 0.01 0.17 -0.04 3.65 4.06 1lovA1 HIS 40 H 0.33 0.45 0.34 -0.55 8.41 9.00 1lovA1 HIS 40 HA 0.15 0.27 0.89 -0.75 4.63 5.19 1lovA1 HIS 40 HB2 0.21 -0.14 0.09 -0.04 3.26 3.38 1lovA1 HIS 40 HB3 0.14 0.11 -0.01 -0.04 3.20 3.40 1lovA1 HIS 40 HD2 -0.07 0.46 -0.12 -0.04 6.97 7.19 1lovA1 HIS 40 HE1 -0.08 -0.11 -0.03 -0.04 7.75 7.49 1lovA1 LYS 41 H 0.18 0.16 0.19 -0.55 8.42 8.40 1lovA1 LYS 41 HA -0.08 0.20 0.69 -0.75 4.32 4.37 1lovA1 LYS 41 HB2 0.11 0.05 0.13 -0.04 1.87 2.12 1lovA1 LYS 41 HB3 0.03 -0.05 0.15 -0.04 1.79 1.88 1lovA1 LYS 41 HG2 -0.12 -0.10 -0.27 -0.04 1.46 0.92 1lovA1 LYS 41 HG3 -0.31 0.13 0.09 -0.04 1.46 1.33 1lovA1 LYS 41 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1lovA1 LYS 41 HD3 -0.10 -0.03 -0.03 -0.04 1.68 1.48 1lovA1 LYS 41 HE2 -0.07 0.01 0.01 -0.04 2.99 2.89 1lovA1 LYS 41 HE3 0.12 0.03 0.01 -0.04 2.99 3.11 1lovA1 TYR 42 H -0.09 0.73 0.12 -0.55 8.29 8.51 1lovA1 TYR 42 HA -0.01 0.11 0.80 -0.75 4.56 4.71 1lovA1 TYR 42 HB2 -0.06 0.05 -0.21 -0.04 3.06 2.80 1lovA1 TYR 42 HB3 -0.07 -0.03 -0.19 -0.04 2.98 2.65 1lovA1 TYR 42 HD2 0.01 0.09 -0.12 -0.04 7.15 7.10 1lovA1 TYR 42 HE2 0.26 0.07 -0.07 -0.04 6.85 7.06 1lovA1 ASN 43 H -0.51 0.17 0.09 -0.55 8.53 7.73 1lovA1 ASN 43 HA -0.32 0.19 0.55 -0.75 4.76 4.43 1lovA1 ASN 43 HB2 -1.37 -0.08 0.04 -0.04 2.88 1.43 1lovA1 ASN 43 HB3 -0.88 0.06 0.03 -0.04 2.79 1.96 1lovA1 ASN 43 HD21 -0.05 0.06 -0.02 -0.04 7.03 6.97 1lovA1 ASN 43 HD22 -0.24 -0.04 0.02 -0.04 7.74 7.44 1lovA1 ASN 44 H -1.58 0.02 -0.16 -0.55 8.53 6.27 1lovA1 ASN 44 HA -0.44 -0.05 0.27 -0.75 4.76 3.78 1lovA1 ASN 44 HB2 0.22 0.02 -0.17 -0.04 2.88 2.91 1lovA1 ASN 44 HB3 0.04 0.30 0.06 -0.04 2.79 3.15 1lovA1 ASN 44 HD21 -0.09 0.25 0.00 -0.04 7.03 7.15 1lovA1 ASN 44 HD22 0.12 0.08 0.05 -0.04 7.74 7.95 1lovA1 TYR 45 H -0.37 0.04 -0.08 -0.55 8.29 7.33 1lovA1 TYR 45 HA -0.10 0.19 0.36 -0.75 4.56 4.26 1lovA1 TYR 45 HB2 -0.05 -0.06 0.04 -0.04 3.06 2.94 1lovA1 TYR 45 HB3 -0.06 0.07 -0.01 -0.04 2.98 2.95 1lovA1 TYR 45 HD2 -0.04 0.03 -0.01 -0.04 7.15 7.09 1lovA1 TYR 45 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.80 1lovA1 GLU 46 H -0.07 -0.06 -0.24 -0.55 8.60 7.68 1lovA1 GLU 46 HA -0.16 0.10 0.35 -0.75 4.29 3.83 1lovA1 GLU 46 HB2 -0.87 -0.14 -0.03 -0.04 2.09 1.01 1lovA1 GLU 46 HB3 -1.16 0.08 -0.08 -0.04 1.99 0.78 1lovA1 GLU 46 HG2 0.08 0.12 0.01 -0.04 2.34 2.51 1lovA1 GLU 46 HG3 -0.04 0.08 0.09 -0.04 2.34 2.43 1lovA1 GLY 47 H -0.25 0.15 -0.50 -0.55 8.43 7.28 1lovA1 GLY 47 HA2 -0.13 0.12 0.24 -0.51 4.01 3.74 1lovA1 GLY 47 HA3 -0.14 0.13 0.51 -0.51 4.01 4.00 1lovA1 PHE 48 H -0.47 -0.10 -0.09 -0.55 8.34 7.14 1lovA1 PHE 48 HA -0.24 0.09 0.34 -0.75 4.62 4.06 1lovA1 PHE 48 HB2 -1.36 -0.04 -0.03 -0.04 3.15 1.68 1lovA1 PHE 48 HB3 -0.78 0.05 -0.09 -0.04 3.06 2.20 1lovA1 PHE 48 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 1lovA1 PHE 48 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 1lovA1 PHE 48 HZ 0.14 0.11 -0.63 -0.04 7.32 6.89 1lovA1 ASP 49 H -0.06 0.11 0.08 -0.55 8.40 7.99 1lovA1 ASP 49 HA -0.06 0.20 0.61 -0.75 4.63 4.63 1lovA1 ASP 49 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 1lovA1 ASP 49 HB3 -0.01 0.04 0.10 -0.04 2.70 2.78 1lovA1 PHE 50 H -0.17 0.36 -0.09 -0.55 8.34 7.88 1lovA1 PHE 50 HA -0.01 0.09 0.51 -0.75 4.62 4.47 1lovA1 PHE 50 HB2 0.01 0.09 0.05 -0.04 3.15 3.26 1lovA1 PHE 50 HB3 -0.04 -0.08 0.06 -0.04 3.06 2.96 1lovA1 PHE 50 HD2 -0.40 0.14 -0.09 -0.04 7.28 6.89 1lovA1 PHE 50 HE2 -0.18 -0.05 -0.18 -0.04 7.38 6.92 1lovA1 PHE 50 HZ -0.17 -0.06 -0.19 -0.04 7.32 6.86 1lovA1 SER 51 H 0.17 0.16 0.21 -0.55 8.46 8.46 1lovA1 SER 51 HA 0.10 0.17 0.61 -0.75 4.49 4.61 1lovA1 SER 51 HB2 0.06 -0.02 0.14 -0.04 3.95 4.09 1lovA1 SER 51 HB3 0.07 0.03 0.10 -0.04 3.93 4.09 1lovA1 VAL 52 H 0.18 0.03 -0.19 -0.55 8.24 7.71 1lovA1 VAL 52 HA 0.09 0.19 0.91 -0.75 4.13 4.57 1lovA1 VAL 52 HB 0.08 -0.01 -0.01 -0.04 2.12 2.13 1lovA1 VAL 52 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1lovA1 VAL 52 HG23 0.12 0.00 -0.25 -0.04 0.95 0.78 1lovA1 SER 53 H 0.07 0.08 0.09 -0.55 8.46 8.15 1lovA1 SER 53 HA 0.07 0.10 0.49 -0.75 4.49 4.40 1lovA1 SER 53 HB2 0.02 -0.01 0.08 -0.04 3.95 4.01 1lovA1 SER 53 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 1lovA1 SER 54 H -0.21 0.08 0.12 -0.55 8.46 7.90 1lovA1 SER 54 HA -1.13 0.15 0.27 -0.75 4.49 3.02 1lovA1 SER 54 HB2 -0.63 -0.11 0.15 -0.04 3.95 3.31 1lovA1 SER 54 HB3 -0.96 0.04 0.04 -0.04 3.93 3.01 1lovA1 PRO 55 HA -0.43 0.04 0.40 -0.51 4.44 3.94 1lovA1 PRO 55 HB2 -0.20 0.03 0.02 -0.04 2.28 2.09 1lovA1 PRO 55 HB3 -0.27 0.06 0.11 -0.04 2.02 1.88 1lovA1 PRO 55 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1lovA1 PRO 55 HG3 -0.11 0.02 0.05 -0.04 2.03 1.95 1lovA1 PRO 55 HD2 -0.01 -0.01 0.25 -0.04 3.68 3.87 1lovA1 PRO 55 HD3 -0.06 0.20 0.51 -0.04 3.65 4.27 1lovA1 TYR 56 H -0.37 0.23 0.24 -0.55 8.29 7.84 1lovA1 TYR 56 HA -0.25 0.30 1.00 -0.75 4.56 4.86 1lovA1 TYR 56 HB2 -0.01 0.19 0.09 -0.04 3.06 3.28 1lovA1 TYR 56 HB3 -0.12 -0.04 0.01 -0.04 2.98 2.79 1lovA1 TYR 56 HD2 -0.05 0.06 -0.20 -0.04 7.15 6.92 1lovA1 TYR 56 HE2 0.07 0.07 -0.27 -0.04 6.85 6.69 1lovA1 TYR 57 H -0.26 0.56 0.40 -0.55 8.29 8.44 1lovA1 TYR 57 HA -0.09 0.22 1.02 -0.75 4.56 4.95 1lovA1 TYR 57 HB2 -1.24 -0.03 -0.01 -0.04 3.06 1.73 1lovA1 TYR 57 HB3 -0.35 0.05 -0.09 -0.04 2.98 2.54 1lovA1 TYR 57 HD2 -0.13 0.04 -0.34 -0.04 7.15 6.67 1lovA1 TYR 57 HE2 -0.05 -0.03 -0.15 -0.04 6.85 6.57 1lovA1 ALA 58 H 0.11 0.75 0.30 -0.55 8.40 9.01 1lovA1 ALA 58 HA -0.19 0.31 1.05 -0.75 4.34 4.75 1lovA1 ALA 58 HB3 -0.08 -0.03 -0.04 -0.04 1.41 1.22 1lovA1 TRP 59 H 0.04 0.54 0.34 -0.55 7.97 8.34 1lovA1 TRP 59 HA -0.10 0.14 0.84 -0.75 4.62 4.74 1lovA1 TRP 59 HB2 0.23 0.03 -0.11 -0.04 3.23 3.34 1lovA1 TRP 59 HB3 0.17 -0.02 0.05 -0.04 3.23 3.38 1lovA1 TRP 59 HD1 -0.01 -0.17 -0.22 -0.04 7.22 6.78 1lovA1 TRP 59 HE1 0.03 -0.13 0.12 -0.04 10.20 10.18 1lovA1 TRP 59 HE3 0.16 -0.04 -0.01 -0.04 7.59 7.67 1lovA1 TRP 59 HZ2 0.13 0.08 0.00 -0.04 7.44 7.61 1lovA1 TRP 59 HZ3 0.24 0.12 -0.30 -0.04 7.13 7.14 1lovA1 TRP 59 HH2 0.19 0.03 -0.12 -0.04 7.19 7.24 1lovA1 PRO 60 HA -0.52 0.27 0.70 -0.51 4.44 4.37 1lovA1 PRO 60 HB2 -1.24 -0.10 0.06 -0.04 2.28 0.96 1lovA1 PRO 60 HB3 -0.83 0.27 0.15 -0.04 2.02 1.57 1lovA1 PRO 60 HG2 -2.53 -0.01 0.05 -0.04 2.03 -0.50 1lovA1 PRO 60 HG3 -1.58 0.06 0.02 -0.04 2.03 0.49 1lovA1 PRO 60 HD2 -2.41 0.09 0.18 -0.04 3.68 1.50 1lovA1 PRO 60 HD3 -1.19 0.12 0.23 -0.04 3.65 2.77 1lovA1 ILE 61 H -0.30 0.51 0.19 -0.55 8.25 8.10 1lovA1 ILE 61 HA -0.13 0.13 0.81 -0.75 4.18 4.24 1lovA1 ILE 61 HB -0.22 0.02 -0.08 -0.04 1.89 1.57 1lovA1 ILE 61 HG12 -0.57 -0.00 -0.31 -0.04 1.49 0.57 1lovA1 ILE 61 HG13 -0.17 0.06 -0.01 -0.04 1.21 1.05 1lovA1 ILE 61 HG23 -0.44 -0.02 -0.25 -0.04 0.93 0.18 1lovA1 ILE 61 HD13 -0.58 -0.03 -0.22 -0.04 0.88 0.01 1lovA1 LEU 62 H -0.01 0.27 0.08 -0.55 8.37 8.18 1lovA1 LEU 62 HA 0.05 0.17 0.95 -0.75 4.35 4.77 1lovA1 LEU 62 HB2 0.06 0.17 0.05 -0.04 1.64 1.88 1lovA1 LEU 62 HB3 0.05 -0.13 0.01 -0.04 1.64 1.53 1lovA1 LEU 62 HG -0.01 -0.01 -0.23 -0.04 1.64 1.34 1lovA1 LEU 62 HD13 0.09 0.01 -0.25 -0.04 0.93 0.74 1lovA1 LEU 62 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.67 1lovA1 SER 63 H 0.12 0.18 0.16 -0.55 8.46 8.38 1lovA1 SER 63 HA 0.14 0.14 0.36 -0.75 4.49 4.38 1lovA1 SER 63 HB2 -0.08 0.05 0.12 -0.04 3.95 4.01 1lovA1 SER 63 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1lovA1 SER 64 H 0.06 0.01 -0.35 -0.55 8.46 7.63 1lovA1 SER 64 HA 0.02 0.15 0.48 -0.75 4.49 4.38 1lovA1 SER 64 HB2 0.03 0.06 0.09 -0.04 3.95 4.08 1lovA1 SER 64 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97 1lovA1 GLY 65 H 0.10 0.38 -0.40 -0.55 8.43 7.96 1lovA1 GLY 65 HA2 0.09 0.00 0.29 -0.51 4.01 3.89 1lovA1 GLY 65 HA3 0.05 0.16 0.66 -0.51 4.01 4.38 1lovA1 ASP 66 H 0.05 -0.05 -0.45 -0.55 8.40 7.40 1lovA1 ASP 66 HA 0.05 0.12 0.46 -0.75 4.63 4.50 1lovA1 ASP 66 HB2 0.04 -0.09 -0.10 -0.04 2.71 2.53 1lovA1 ASP 66 HB3 0.03 0.10 -0.01 -0.04 2.70 2.78 1lovA1 VAL 67 H 0.07 0.13 0.12 -0.55 8.24 8.01 1lovA1 VAL 67 HA 0.16 0.07 0.62 -0.75 4.13 4.23 1lovA1 VAL 67 HB 0.11 -0.02 0.07 -0.04 2.12 2.24 1lovA1 VAL 67 HG13 0.30 0.06 -0.06 -0.04 0.97 1.22 1lovA1 VAL 67 HG23 0.09 0.00 -0.02 -0.04 0.95 0.98 1lovA1 TYR 68 H 0.24 0.17 0.12 -0.55 8.29 8.27 1lovA1 TYR 68 HA -0.09 0.00 0.32 -0.75 4.56 4.04 1lovA1 TYR 68 HB2 -0.50 0.05 0.04 -0.04 3.06 2.62 1lovA1 TYR 68 HB3 -0.80 0.05 0.10 -0.04 2.98 2.29 1lovA1 TYR 68 HD2 -0.61 0.06 -0.14 -0.04 7.15 6.42 1lovA1 TYR 68 HE2 -0.05 0.15 -0.44 -0.04 6.85 6.46 1lovA1 SER 69 H -0.52 0.16 0.17 -0.55 8.46 7.72 1lovA1 SER 69 HA -0.08 0.19 0.73 -0.75 4.49 4.58 1lovA1 SER 69 HB2 -0.05 -0.03 0.16 -0.04 3.95 3.99 1lovA1 SER 69 HB3 -0.01 0.08 -0.13 -0.04 3.93 3.83 1lovA1 GLY 70 H -1.85 0.07 -0.01 -0.55 8.43 6.10 1lovA1 GLY 70 HA2 -0.30 -0.05 0.29 -0.51 4.01 3.45 1lovA1 GLY 70 HA3 -0.19 0.22 0.89 -0.51 4.01 4.42 1lovA1 GLY 71 H 0.04 -0.00 0.17 -0.55 8.43 8.09 1lovA1 GLY 71 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 1lovA1 GLY 71 HA3 0.01 0.18 0.63 -0.51 4.01 4.32 1lovA1 SER 72 H 0.06 0.11 0.14 -0.55 8.46 8.23 1lovA1 SER 72 HA 0.09 0.09 0.43 -0.75 4.49 4.34 1lovA1 SER 72 HB2 0.04 0.02 0.16 -0.04 3.95 4.13 1lovA1 SER 72 HB3 0.05 0.01 0.17 -0.04 3.93 4.12 1lovA1 PRO 73 HA -0.26 0.09 0.54 -0.51 4.44 4.29 1lovA1 PRO 73 HB2 -0.61 0.05 0.04 -0.04 2.28 1.72 1lovA1 PRO 73 HB3 -0.71 -0.00 0.08 -0.04 2.02 1.35 1lovA1 PRO 73 HG2 -0.03 0.21 0.03 -0.04 2.03 2.20 1lovA1 PRO 73 HG3 0.08 0.01 0.05 -0.04 2.03 2.13 1lovA1 PRO 73 HD2 0.06 0.00 0.24 -0.04 3.68 3.94 1lovA1 PRO 73 HD3 0.13 0.20 0.23 -0.04 3.65 4.17 1lovA1 GLY 74 H -0.01 -0.00 -0.20 -0.55 8.43 7.67 1lovA1 GLY 74 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1lovA1 GLY 74 HA3 -0.01 0.05 0.51 -0.51 4.01 4.05 1lovA1 ALA 75 H 0.04 0.05 0.22 -0.55 8.40 8.17 1lovA1 ALA 75 HA 0.18 0.31 0.87 -0.75 4.34 4.95 1lovA1 ALA 75 HB3 0.11 -0.05 0.11 -0.04 1.41 1.54 1lovA1 ASP 76 H -0.00 0.10 0.12 -0.55 8.40 8.08 1lovA1 ASP 76 HA -0.01 0.26 1.07 -0.75 4.63 5.19 1lovA1 ASP 76 HB2 -0.03 0.18 0.14 -0.04 2.71 2.96 1lovA1 ASP 76 HB3 -0.05 0.04 0.05 -0.04 2.70 2.70 1lovA1 ARG 77 H -0.19 0.72 0.40 -0.55 8.46 8.84 1lovA1 ARG 77 HA -0.26 0.22 0.96 -0.75 4.34 4.51 1lovA1 ARG 77 HB2 -0.46 -0.09 -0.09 -0.04 1.90 1.22 1lovA1 ARG 77 HB3 -0.29 -0.01 -0.10 -0.04 1.80 1.37 1lovA1 ARG 77 HG2 -0.08 -0.05 -0.68 -0.04 1.67 0.82 1lovA1 ARG 77 HG3 -0.15 -0.02 -0.25 -0.04 1.67 1.21 1lovA1 ARG 77 HD2 -0.18 -0.06 -0.33 -0.04 3.22 2.61 1lovA1 ARG 77 HD3 -0.34 0.10 -0.30 -0.04 3.22 2.63 1lovA1 VAL 78 H -0.12 0.77 0.35 -0.55 8.24 8.70 1lovA1 VAL 78 HA -0.24 0.12 1.00 -0.75 4.13 4.26 1lovA1 VAL 78 HB -0.03 0.02 0.04 -0.04 2.12 2.11 1lovA1 VAL 78 HG13 -0.17 -0.01 -0.05 -0.04 0.97 0.69 1lovA1 VAL 78 HG23 0.26 0.06 -0.06 -0.04 0.95 1.17 1lovA1 VAL 79 H -0.27 0.68 0.39 -0.55 8.24 8.49 1lovA1 VAL 79 HA -0.34 0.46 1.15 -0.75 4.13 4.65 1lovA1 VAL 79 HB -0.62 -0.10 0.10 -0.04 2.12 1.45 1lovA1 VAL 79 HG13 -0.52 0.01 -0.15 -0.04 0.97 0.27 1lovA1 VAL 79 HG23 -0.65 -0.01 -0.24 -0.04 0.95 0.01 1lovA1 PHE 80 H -0.58 0.59 0.38 -0.55 8.34 8.18 1lovA1 PHE 80 HA -0.09 0.16 0.99 -0.75 4.62 4.92 1lovA1 PHE 80 HB2 -0.06 -0.01 -0.06 -0.04 3.15 2.98 1lovA1 PHE 80 HB3 -0.07 -0.07 -0.19 -0.04 3.06 2.69 1lovA1 PHE 80 HD2 0.08 0.08 -0.26 -0.04 7.28 7.14 1lovA1 PHE 80 HE2 -0.02 0.00 -0.17 -0.04 7.38 7.16 1lovA1 PHE 80 HZ -0.04 0.12 -0.39 -0.04 7.32 6.96 1lovA1 ASN 81 H 0.19 0.29 0.24 -0.55 8.53 8.70 1lovA1 ASN 81 HA 0.16 0.35 1.20 -0.75 4.76 5.71 1lovA1 ASN 81 HB2 0.03 0.09 0.22 -0.04 2.88 3.18 1lovA1 ASN 81 HB3 0.16 0.04 0.00 -0.04 2.79 2.95 1lovA1 ASN 81 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 1lovA1 ASN 81 HD22 0.07 0.31 -0.03 -0.04 7.74 8.06 1lovA1 GLU 82 H 0.14 0.39 0.14 -0.55 8.60 8.72 1lovA1 GLU 82 HA 0.39 0.11 0.35 -0.75 4.29 4.39 1lovA1 GLU 82 HB2 0.20 0.05 0.12 -0.04 2.09 2.41 1lovA1 GLU 82 HB3 0.13 0.00 0.02 -0.04 1.99 2.10 1lovA1 GLU 82 HG2 0.15 -0.00 0.01 -0.04 2.34 2.46 1lovA1 GLU 82 HG3 0.20 0.00 -0.01 -0.04 2.34 2.49 1lovA1 ASN 83 H 0.10 0.03 -0.35 -0.55 8.53 7.77 1lovA1 ASN 83 HA 0.07 0.22 0.62 -0.75 4.76 4.92 1lovA1 ASN 83 HB2 0.04 0.01 0.00 -0.04 2.88 2.89 1lovA1 ASN 83 HB3 0.01 -0.06 -0.03 -0.04 2.79 2.67 1lovA1 ASN 83 HD21 -0.00 0.00 0.00 -0.04 7.03 7.00 1lovA1 ASN 83 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 1lovA1 ASN 84 H -0.04 0.50 -0.46 -0.55 8.53 7.98 1lovA1 ASN 84 HA -0.59 0.06 0.22 -0.75 4.76 3.70 1lovA1 ASN 84 HB2 -1.85 0.03 -0.22 -0.04 2.88 0.80 1lovA1 ASN 84 HB3 -0.50 0.19 0.14 -0.04 2.79 2.58 1lovA1 ASN 84 HD21 -0.29 -0.04 -0.01 -0.04 7.03 6.65 1lovA1 ASN 84 HD22 -0.35 0.03 -0.00 -0.04 7.74 7.37 1lovA1 GLN 85 H -0.01 -0.03 -0.16 -0.55 8.47 7.72 1lovA1 GLN 85 HA -0.06 0.20 0.81 -0.75 4.36 4.56 1lovA1 GLN 85 HB2 0.02 -0.09 -0.02 -0.04 2.15 2.02 1lovA1 GLN 85 HB3 -0.00 0.08 -0.06 -0.04 2.02 2.00 1lovA1 GLN 85 HG2 -0.03 0.07 -0.10 -0.04 2.40 2.30 1lovA1 GLN 85 HG3 -0.03 0.02 -0.32 -0.04 2.39 2.02 1lovA1 GLN 85 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1lovA1 GLN 85 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.64 1lovA1 LEU 86 H -0.04 0.16 0.11 -0.55 8.37 8.06 1lovA1 LEU 86 HA -0.02 0.09 0.60 -0.75 4.35 4.27 1lovA1 LEU 86 HB2 -0.05 0.01 0.06 -0.04 1.64 1.63 1lovA1 LEU 86 HB3 -0.03 0.00 0.12 -0.04 1.64 1.70 1lovA1 LEU 86 HG -0.09 0.01 -0.35 -0.04 1.64 1.17 1lovA1 LEU 86 HD13 -0.14 0.04 0.01 -0.04 0.93 0.79 1lovA1 LEU 86 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1lovA1 ALA 87 H -0.20 0.71 0.48 -0.55 8.40 8.85 1lovA1 ALA 87 HA -0.22 0.05 0.69 -0.75 4.34 4.11 1lovA1 ALA 87 HB3 -1.01 -0.01 -0.08 -0.04 1.41 0.27 1lovA1 GLY 88 H -0.34 0.39 0.32 -0.55 8.43 8.25 1lovA1 GLY 88 HA2 -0.12 0.08 0.28 -0.51 4.01 3.74 1lovA1 GLY 88 HA3 -0.09 0.11 0.46 -0.51 4.01 3.99 1lovA1 VAL 89 H -0.19 0.30 0.20 -0.55 8.24 7.99 1lovA1 VAL 89 HA -0.32 0.25 1.09 -0.75 4.13 4.40 1lovA1 VAL 89 HB -0.34 -0.02 0.12 -0.04 2.12 1.84 1lovA1 VAL 89 HG13 -0.26 0.01 -0.13 -0.04 0.97 0.55 1lovA1 VAL 89 HG23 -0.79 -0.01 -0.14 -0.04 0.95 -0.03 1lovA1 ILE 90 H -0.32 0.63 0.32 -0.55 8.25 8.33 1lovA1 ILE 90 HA -0.19 0.16 1.10 -0.75 4.18 4.49 1lovA1 ILE 90 HB -0.25 0.04 -0.01 -0.04 1.89 1.63 1lovA1 ILE 90 HG12 -0.59 0.03 -0.08 -0.04 1.49 0.81 1lovA1 ILE 90 HG13 -0.79 0.01 -0.23 -0.04 1.21 0.16 1lovA1 ILE 90 HG23 -0.49 -0.03 -0.33 -0.04 0.93 0.04 1lovA1 ILE 90 HD13 -1.30 -0.01 -0.18 -0.04 0.88 -0.65 1lovA1 THR 91 H 0.09 0.64 0.35 -0.55 8.28 8.81 1lovA1 THR 91 HA 0.10 0.33 0.93 -0.75 4.39 4.99 1lovA1 THR 91 HB 0.05 -0.00 -0.23 -0.04 4.32 4.10 1lovA1 THR 91 HG23 0.07 0.04 -0.14 -0.04 1.22 1.15 1lovA1 HIS 92 H 0.13 0.45 0.28 -0.55 8.41 8.73 1lovA1 HIS 92 HA -0.07 0.35 0.68 -0.75 4.63 4.83 1lovA1 HIS 92 HB2 -0.01 -0.13 0.14 -0.04 3.26 3.21 1lovA1 HIS 92 HB3 -0.08 0.06 0.07 -0.04 3.20 3.20 1lovA1 HIS 92 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1lovA1 HIS 92 HE1 -0.83 0.18 -0.08 -0.04 7.75 6.97 1lovA1 THR 93 H 0.12 -0.04 -0.14 -0.55 8.28 7.67 1lovA1 THR 93 HA 0.06 0.05 0.43 -0.75 4.39 4.18 1lovA1 THR 93 HB 0.07 -0.02 -0.04 -0.04 4.32 4.28 1lovA1 THR 93 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 1lovA1 GLY 94 H 0.04 0.13 0.18 -0.55 8.43 8.24 1lovA1 GLY 94 HA2 0.04 -0.02 0.30 -0.51 4.01 3.82 1lovA1 GLY 94 HA3 0.05 0.08 0.50 -0.51 4.01 4.13 1lovA1 ALA 95 H 0.06 0.47 -0.22 -0.55 8.40 8.16 1lovA1 ALA 95 HA 0.06 0.10 0.74 -0.75 4.34 4.49 1lovA1 ALA 95 HB3 0.10 0.03 -0.36 -0.04 1.41 1.14 1lovA1 SER 96 H 0.03 0.10 0.05 -0.55 8.46 8.10 1lovA1 SER 96 HA 0.00 0.08 0.53 -0.75 4.49 4.34 1lovA1 SER 96 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 1lovA1 SER 96 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 1lovA1 GLY 97 H -0.02 0.10 0.17 -0.55 8.43 8.13 1lovA1 GLY 97 HA2 -0.05 0.03 0.36 -0.51 4.01 3.84 1lovA1 GLY 97 HA3 -0.04 -0.04 0.39 -0.51 4.01 3.82 1lovA1 ASN 98 H -0.06 0.08 0.16 -0.55 8.53 8.17 1lovA1 ASN 98 HA -0.34 0.22 0.80 -0.75 4.76 4.68 1lovA1 ASN 98 HB2 -0.05 -0.03 0.09 -0.04 2.88 2.86 1lovA1 ASN 98 HB3 -0.08 0.01 0.18 -0.04 2.79 2.85 1lovA1 ASN 98 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.91 1lovA1 ASN 98 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 1lovA1 ASN 99 H -0.02 0.51 -0.24 -0.55 8.53 8.24 1lovA1 ASN 99 HA 0.06 0.00 0.53 -0.75 4.76 4.60 1lovA1 ASN 99 HB2 0.05 0.07 -0.01 -0.04 2.88 2.95 1lovA1 ASN 99 HB3 0.09 -0.01 0.10 -0.04 2.79 2.93 1lovA1 ASN 99 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 1lovA1 ASN 99 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1lovA1 PHE 100 H 0.30 0.09 0.15 -0.55 8.34 8.33 1lovA1 PHE 100 HA 0.11 0.38 0.83 -0.75 4.62 5.18 1lovA1 PHE 100 HB2 0.37 -0.13 -0.04 -0.04 3.15 3.32 1lovA1 PHE 100 HB3 0.18 -0.01 -0.08 -0.04 3.06 3.11 1lovA1 PHE 100 HD2 0.04 -0.09 -0.29 -0.04 7.28 6.90 1lovA1 PHE 100 HE2 -0.18 0.02 -0.15 -0.04 7.38 7.03 1lovA1 PHE 100 HZ -0.05 0.01 -0.15 -0.04 7.32 7.10 1lovA1 VAL 101 H 0.28 0.60 0.31 -0.55 8.24 8.89 1lovA1 VAL 101 HA 0.39 0.11 0.71 -0.75 4.13 4.58 1lovA1 VAL 101 HB 0.12 0.01 0.07 -0.04 2.12 2.28 1lovA1 VAL 101 HG13 0.14 0.01 -0.24 -0.04 0.97 0.84 1lovA1 VAL 101 HG23 0.10 0.03 -0.18 -0.04 0.95 0.86 1lovA1 GLU 102 H 0.01 0.13 0.12 -0.55 8.60 8.31 1lovA1 GLU 102 HA -0.31 0.05 0.73 -0.75 4.29 4.01 1lovA1 GLU 102 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.00 1lovA1 GLU 102 HB3 -0.15 0.19 0.08 -0.04 1.99 2.08 1lovA1 GLU 102 HG2 -0.90 -0.03 -0.04 -0.04 2.34 1.33 1lovA1 GLU 102 HG3 -0.96 -0.06 -0.01 -0.04 2.34 1.26 1lovA1 CYS 103 H -0.08 0.61 0.40 -0.55 8.50 8.88 1lovA1 CYS 103 HA 0.04 0.10 0.68 -0.75 4.58 4.65 1lovA1 CYS 103 HB2 0.08 0.00 -0.02 -0.04 2.97 2.99 1lovA1 CYS 103 HB3 0.13 -0.07 -0.42 -0.04 2.97 2.57 1lovA1 THR 104 H 0.05 0.39 0.22 -0.55 8.28 8.39 1lovA1 THR 104 HA 0.03 0.22 0.54 -0.75 4.39 4.43 1lovA1 THR 104 HB 0.01 0.02 0.08 -0.04 4.32 4.40 1lovA1 THR 104 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21