============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 19 1.000 17.936 17.197 29.561 -99.200 -91.000 TYR 32 0.840 18.498 9.608 22.722 -99.200 -91.000 PHE 45 1.000 14.639 12.942 23.425 -99.200 -91.000 HIS 46 0.900 9.270 17.256 19.407 -99.200 -91.000 PHE 50 1.000 3.476 26.102 30.442 -99.200 -91.000 HIS 63 0.900 7.499 20.928 19.986 -99.200 -91.000 PHE 64 1.000 11.980 27.215 27.172 -99.200 -91.000 PHE 67 1.000 15.665 32.954 22.373 -99.200 -91.000 HIS 71 0.900 9.110 20.981 15.328 -99.200 -91.000 HIS 80 0.900 8.856 25.414 18.059 -99.200 -91.000 PHE 99 1.000 20.492 15.373 21.453 -99.200 -91.000 HIS 120 0.900 5.630 14.360 20.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4tA1 VAL 1 HA 0.01 -0.08 0.26 -0.75 4.13 3.57 1b4tA1 VAL 1 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 1b4tA1 VAL 1 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1b4tA1 VAL 1 HG23 0.01 0.00 0.03 -0.04 0.95 0.94 1b4tA1 GLN 2 H 0.02 0.19 0.20 -0.55 8.47 8.32 1b4tA1 GLN 2 HA 0.05 0.31 1.09 -0.75 4.36 5.06 1b4tA1 GLN 2 HB2 0.02 0.02 -0.11 -0.04 2.15 2.04 1b4tA1 GLN 2 HB3 0.02 0.02 0.00 -0.04 2.02 2.02 1b4tA1 GLN 2 HG2 0.03 -0.17 -0.14 -0.04 2.40 2.08 1b4tA1 GLN 2 HG3 0.04 0.22 0.17 -0.04 2.39 2.78 1b4tA1 GLN 2 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.82 1b4tA1 GLN 2 HE22 0.01 0.20 -0.08 -0.04 7.69 7.78 1b4tA1 ALA 3 H 0.12 0.70 0.40 -0.55 8.40 9.08 1b4tA1 ALA 3 HA 0.05 0.17 1.10 -0.75 4.34 4.90 1b4tA1 ALA 3 HB3 0.00 -0.02 -0.12 -0.04 1.41 1.23 1b4tA1 VAL 4 H 0.08 0.72 0.37 -0.55 8.24 8.86 1b4tA1 VAL 4 HA 0.20 0.27 1.01 -0.75 4.13 4.86 1b4tA1 VAL 4 HB 0.07 0.01 -0.24 -0.04 2.12 1.92 1b4tA1 VAL 4 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1b4tA1 VAL 4 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.88 1b4tA1 ALA 5 H 0.15 0.67 0.36 -0.55 8.40 9.03 1b4tA1 ALA 5 HA 0.08 0.30 0.88 -0.75 4.34 4.85 1b4tA1 ALA 5 HB3 0.17 -0.02 -0.18 -0.04 1.41 1.34 1b4tA1 VAL 6 H 0.05 0.23 0.12 -0.55 8.24 8.09 1b4tA1 VAL 6 HA 0.05 0.22 1.04 -0.75 4.13 4.69 1b4tA1 VAL 6 HB 0.03 -0.03 0.20 -0.04 2.12 2.28 1b4tA1 VAL 6 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 1b4tA1 VAL 6 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1b4tA1 LEU 7 H 0.06 0.37 0.01 -0.55 8.37 8.26 1b4tA1 LEU 7 HA 0.04 0.15 0.23 -0.75 4.35 4.02 1b4tA1 LEU 7 HB2 0.05 -0.12 -0.09 -0.04 1.64 1.43 1b4tA1 LEU 7 HB3 0.05 -0.01 -0.29 -0.04 1.64 1.34 1b4tA1 LEU 7 HG 0.10 0.01 -0.36 -0.04 1.64 1.35 1b4tA1 LEU 7 HD13 0.15 0.00 -0.33 -0.04 0.93 0.71 1b4tA1 LEU 7 HD23 0.10 0.01 -0.41 -0.04 0.89 0.54 1b4tA1 LYS 8 H 0.02 0.61 0.42 -0.55 8.42 8.92 1b4tA1 LYS 8 HA 0.02 0.19 0.90 -0.75 4.32 4.67 1b4tA1 LYS 8 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1b4tA1 LYS 8 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1b4tA1 LYS 8 HG2 0.02 0.01 0.08 -0.04 1.46 1.52 1b4tA1 LYS 8 HG3 0.02 0.03 -0.50 -0.04 1.46 0.98 1b4tA1 LYS 8 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1b4tA1 LYS 8 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 1b4tA1 LYS 8 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 1b4tA1 LYS 8 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1b4tA1 GLY 9 H 0.01 0.36 0.34 -0.55 8.43 8.59 1b4tA1 GLY 9 HA2 0.01 0.04 0.49 -0.51 4.01 4.04 1b4tA1 GLY 9 HA3 0.01 0.35 0.62 -0.51 4.01 4.48 1b4tA1 ASP 10 H 0.01 0.22 0.21 -0.55 8.40 8.29 1b4tA1 ASP 10 HA 0.01 0.23 0.98 -0.75 4.63 5.09 1b4tA1 ASP 10 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 1b4tA1 ASP 10 HB3 0.01 0.02 0.23 -0.04 2.70 2.92 1b4tA1 ALA 11 H 0.01 0.17 -0.08 -0.55 8.40 7.95 1b4tA1 ALA 11 HA 0.01 0.25 0.94 -0.75 4.34 4.78 1b4tA1 ALA 11 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1b4tA1 GLY 12 H 0.01 0.10 -0.29 -0.55 8.43 7.70 1b4tA1 GLY 12 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 1b4tA1 GLY 12 HA3 0.01 0.14 0.42 -0.51 4.01 4.07 1b4tA1 VAL 13 H 0.01 -0.07 -0.56 -0.55 8.24 7.07 1b4tA1 VAL 13 HA 0.01 0.35 0.86 -0.75 4.13 4.59 1b4tA1 VAL 13 HB 0.01 -0.14 -0.24 -0.04 2.12 1.72 1b4tA1 VAL 13 HG13 0.01 0.02 -0.26 -0.04 0.97 0.69 1b4tA1 VAL 13 HG23 0.01 0.06 -0.25 -0.04 0.95 0.72 1b4tA1 SER 14 H 0.01 0.62 0.29 -0.55 8.46 8.83 1b4tA1 SER 14 HA 0.02 0.14 0.35 -0.75 4.49 4.25 1b4tA1 SER 14 HB2 0.02 0.05 0.20 -0.04 3.95 4.18 1b4tA1 SER 14 HB3 0.01 0.04 -0.10 -0.04 3.93 3.85 1b4tA1 GLY 15 H 0.03 0.51 0.34 -0.55 8.43 8.77 1b4tA1 GLY 15 HA2 0.02 0.03 0.50 -0.51 4.01 4.05 1b4tA1 GLY 15 HA3 0.04 0.11 0.74 -0.51 4.01 4.39 1b4tA1 VAL 16 H 0.05 0.67 0.45 -0.55 8.24 8.86 1b4tA1 VAL 16 HA 0.05 0.24 1.09 -0.75 4.13 4.75 1b4tA1 VAL 16 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1b4tA1 VAL 16 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 1b4tA1 VAL 16 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.77 1b4tA1 VAL 17 H 0.07 0.63 0.34 -0.55 8.24 8.74 1b4tA1 VAL 17 HA 0.05 0.28 1.05 -0.75 4.13 4.75 1b4tA1 VAL 17 HB 0.13 -0.07 0.08 -0.04 2.12 2.22 1b4tA1 VAL 17 HG13 -0.23 0.01 -0.17 -0.04 0.97 0.54 1b4tA1 VAL 17 HG23 0.28 -0.02 -0.28 -0.04 0.95 0.89 1b4tA1 LYS 18 H -0.13 0.77 0.39 -0.55 8.42 8.90 1b4tA1 LYS 18 HA 0.01 0.22 1.19 -0.75 4.32 4.98 1b4tA1 LYS 18 HB2 -0.08 -0.03 0.14 -0.04 1.87 1.87 1b4tA1 LYS 18 HB3 -0.03 0.05 0.04 -0.04 1.79 1.81 1b4tA1 LYS 18 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 1b4tA1 LYS 18 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.30 1b4tA1 LYS 18 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 1b4tA1 LYS 18 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1b4tA1 LYS 18 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1b4tA1 LYS 18 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 1b4tA1 PHE 19 H 0.17 0.73 0.39 -0.55 8.34 9.08 1b4tA1 PHE 19 HA -0.04 0.32 1.00 -0.75 4.62 5.15 1b4tA1 PHE 19 HB2 -0.01 -0.10 -0.02 -0.04 3.15 2.97 1b4tA1 PHE 19 HB3 -0.02 0.01 -0.16 -0.04 3.06 2.85 1b4tA1 PHE 19 HD2 -0.02 0.02 -0.34 -0.04 7.28 6.89 1b4tA1 PHE 19 HE2 -0.02 -0.01 -0.24 -0.04 7.38 7.07 1b4tA1 PHE 19 HZ -0.07 -0.00 -0.21 -0.04 7.32 6.99 1b4tA1 GLU 20 H 0.08 0.39 0.24 -0.55 8.60 8.76 1b4tA1 GLU 20 HA 0.05 0.33 0.97 -0.75 4.29 4.89 1b4tA1 GLU 20 HB2 0.01 -0.01 -0.10 -0.04 2.09 1.95 1b4tA1 GLU 20 HB3 0.00 -0.05 0.15 -0.04 1.99 2.05 1b4tA1 GLU 20 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.11 1b4tA1 GLU 20 HG3 0.02 0.16 -0.02 -0.04 2.34 2.46 1b4tA1 GLN 21 H 0.03 0.83 0.21 -0.55 8.47 9.00 1b4tA1 GLN 21 HA 0.03 0.14 0.69 -0.75 4.36 4.47 1b4tA1 GLN 21 HB2 0.04 -0.07 -0.19 -0.04 2.15 1.89 1b4tA1 GLN 21 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.93 1b4tA1 GLN 21 HG2 0.02 -0.03 -0.19 -0.04 2.40 2.17 1b4tA1 GLN 21 HG3 0.03 0.24 -0.16 -0.04 2.39 2.46 1b4tA1 GLN 21 HE21 0.03 -0.09 0.07 -0.04 6.97 6.94 1b4tA1 GLN 21 HE22 0.03 0.62 0.06 -0.04 7.69 8.36 1b4tA1 ALA 22 H 0.02 0.12 0.10 -0.55 8.40 8.09 1b4tA1 ALA 22 HA 0.01 0.21 0.58 -0.75 4.34 4.38 1b4tA1 ALA 22 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1b4tA1 SER 23 H 0.02 0.18 0.09 -0.55 8.46 8.20 1b4tA1 SER 23 HA 0.01 0.22 0.68 -0.75 4.49 4.65 1b4tA1 SER 23 HB2 0.01 -0.05 0.12 -0.04 3.95 4.00 1b4tA1 SER 23 HB3 0.01 0.09 -0.14 -0.04 3.93 3.85 1b4tA1 GLU 24 H 0.02 0.14 0.11 -0.55 8.60 8.31 1b4tA1 GLU 24 HA 0.02 0.10 0.25 -0.75 4.29 3.91 1b4tA1 GLU 24 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 1b4tA1 GLU 24 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1b4tA1 GLU 24 HG2 0.03 0.07 -0.15 -0.04 2.34 2.24 1b4tA1 GLU 24 HG3 0.03 0.15 -0.06 -0.04 2.34 2.42 1b4tA1 SER 25 H 0.02 -0.03 -0.15 -0.55 8.46 7.76 1b4tA1 SER 25 HA 0.02 0.13 0.46 -0.75 4.49 4.35 1b4tA1 SER 25 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 1b4tA1 SER 25 HB3 0.01 -0.02 0.06 -0.04 3.93 3.95 1b4tA1 GLU 26 H 0.02 0.10 -0.36 -0.55 8.60 7.82 1b4tA1 GLU 26 HA 0.02 0.12 0.69 -0.75 4.29 4.36 1b4tA1 GLU 26 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 1b4tA1 GLU 26 HB3 0.02 -0.10 0.16 -0.04 1.99 2.03 1b4tA1 GLU 26 HG2 0.02 0.16 0.08 -0.04 2.34 2.56 1b4tA1 GLU 26 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 1b4tA1 PRO 27 HA 0.05 0.22 0.64 -0.51 4.44 4.83 1b4tA1 PRO 27 HB2 0.05 -0.05 -0.10 -0.04 2.28 2.14 1b4tA1 PRO 27 HB3 0.05 -0.04 -0.10 -0.04 2.02 1.88 1b4tA1 PRO 27 HG2 0.03 -0.01 0.01 -0.04 2.03 2.01 1b4tA1 PRO 27 HG3 0.03 -0.01 0.01 -0.04 2.03 2.03 1b4tA1 PRO 27 HD2 0.02 -0.01 0.23 -0.04 3.68 3.88 1b4tA1 PRO 27 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 1b4tA1 THR 28 H 0.05 0.54 0.39 -0.55 8.28 8.72 1b4tA1 THR 28 HA 0.04 0.32 0.95 -0.75 4.39 4.94 1b4tA1 THR 28 HB 0.09 -0.03 0.08 -0.04 4.32 4.42 1b4tA1 THR 28 HG23 0.16 -0.02 -0.30 -0.04 1.22 1.01 1b4tA1 THR 29 H 0.00 0.59 0.38 -0.55 8.28 8.70 1b4tA1 THR 29 HA -0.10 0.19 1.00 -0.75 4.39 4.72 1b4tA1 THR 29 HB -0.04 -0.06 0.19 -0.04 4.32 4.37 1b4tA1 THR 29 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 1b4tA1 VAL 30 H -0.48 0.83 0.42 -0.55 8.24 8.46 1b4tA1 VAL 30 HA -0.43 0.27 0.95 -0.75 4.13 4.18 1b4tA1 VAL 30 HB -1.67 -0.05 0.06 -0.04 2.12 0.42 1b4tA1 VAL 30 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.49 1b4tA1 VAL 30 HG23 -0.26 0.02 -0.16 -0.04 0.95 0.52 1b4tA1 SER 31 H -0.25 0.65 0.35 -0.55 8.46 8.65 1b4tA1 SER 31 HA -0.13 0.20 1.14 -0.75 4.49 4.95 1b4tA1 SER 31 HB2 -0.10 -0.08 0.12 -0.04 3.95 3.85 1b4tA1 SER 31 HB3 -0.11 0.04 0.06 -0.04 3.93 3.87 1b4tA1 TYR 32 H -0.47 0.61 0.34 -0.55 8.29 8.22 1b4tA1 TYR 32 HA -0.04 0.31 1.19 -0.75 4.56 5.26 1b4tA1 TYR 32 HB2 -0.12 0.01 -0.04 -0.04 3.06 2.87 1b4tA1 TYR 32 HB3 0.06 -0.00 -0.21 -0.04 2.98 2.78 1b4tA1 TYR 32 HD2 -0.03 0.04 -0.38 -0.04 7.15 6.73 1b4tA1 TYR 32 HE2 0.12 0.01 -0.30 -0.04 6.85 6.64 1b4tA1 GLU 33 H 0.08 0.54 0.29 -0.55 8.60 8.97 1b4tA1 GLU 33 HA -0.03 0.25 0.90 -0.75 4.29 4.66 1b4tA1 GLU 33 HB2 -0.06 0.03 -0.05 -0.04 2.09 1.98 1b4tA1 GLU 33 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.08 1b4tA1 GLU 33 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.19 1b4tA1 GLU 33 HG3 -0.04 0.01 0.10 -0.04 2.34 2.37 1b4tA1 ILE 34 H 0.04 0.71 0.38 -0.55 8.25 8.83 1b4tA1 ILE 34 HA 0.02 0.23 1.14 -0.75 4.18 4.82 1b4tA1 ILE 34 HB -0.02 -0.05 0.07 -0.04 1.89 1.85 1b4tA1 ILE 34 HG12 0.05 0.00 -0.25 -0.04 1.49 1.25 1b4tA1 ILE 34 HG13 0.07 -0.15 -0.48 -0.04 1.21 0.60 1b4tA1 ILE 34 HG23 0.00 0.02 -0.21 -0.04 0.93 0.70 1b4tA1 ILE 34 HD13 -0.22 0.00 -0.19 -0.04 0.88 0.43 1b4tA1 ALA 35 H 0.01 0.78 0.44 -0.55 8.40 9.08 1b4tA1 ALA 35 HA 0.00 0.18 1.05 -0.75 4.34 4.82 1b4tA1 ALA 35 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1b4tA1 GLY 36 H 0.00 0.16 0.15 -0.55 8.43 8.19 1b4tA1 GLY 36 HA2 0.00 0.00 0.34 -0.51 4.01 3.85 1b4tA1 GLY 36 HA3 0.01 0.28 0.59 -0.51 4.01 4.38 1b4tA1 ASN 37 H 0.00 0.37 -0.03 -0.55 8.53 8.32 1b4tA1 ASN 37 HA 0.00 0.12 0.55 -0.75 4.76 4.68 1b4tA1 ASN 37 HB2 -0.00 0.05 -0.11 -0.04 2.88 2.78 1b4tA1 ASN 37 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.70 1b4tA1 ASN 37 HD21 -0.01 -0.10 -0.29 -0.04 7.03 6.59 1b4tA1 ASN 37 HD22 -0.01 0.25 -0.11 -0.04 7.74 7.83 1b4tA1 SER 38 H 0.01 0.10 0.07 -0.55 8.46 8.08 1b4tA1 SER 38 HA 0.00 0.10 0.46 -0.75 4.49 4.30 1b4tA1 SER 38 HB2 0.01 -0.06 -0.01 -0.04 3.95 3.85 1b4tA1 SER 38 HB3 0.00 0.07 -0.01 -0.04 3.93 3.96 1b4tA1 PRO 39 HA 0.00 0.07 0.50 -0.51 4.44 4.50 1b4tA1 PRO 39 HB2 0.00 -0.05 -0.02 -0.04 2.28 2.18 1b4tA1 PRO 39 HB3 0.00 0.07 -0.09 -0.04 2.02 1.96 1b4tA1 PRO 39 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1b4tA1 PRO 39 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1b4tA1 PRO 39 HD2 0.00 0.04 0.16 -0.04 3.68 3.85 1b4tA1 PRO 39 HD3 0.00 0.18 0.14 -0.04 3.65 3.93 1b4tA1 ASN 40 H -0.00 0.35 -0.25 -0.55 8.53 8.08 1b4tA1 ASN 40 HA -0.00 0.22 0.37 -0.75 4.76 4.60 1b4tA1 ASN 40 HB2 0.00 0.11 -0.05 -0.04 2.88 2.90 1b4tA1 ASN 40 HB3 0.00 -0.03 0.13 -0.04 2.79 2.85 1b4tA1 ASN 40 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.87 1b4tA1 ASN 40 HD22 0.00 0.09 -0.19 -0.04 7.74 7.60 1b4tA1 ALA 41 H -0.00 0.12 0.00 -0.55 8.40 7.98 1b4tA1 ALA 41 HA 0.00 0.14 0.71 -0.75 4.34 4.44 1b4tA1 ALA 41 HB3 0.00 0.05 -0.22 -0.04 1.41 1.20 1b4tA1 GLU 42 H 0.00 0.21 0.10 -0.55 8.60 8.36 1b4tA1 GLU 42 HA -0.01 0.34 0.87 -0.75 4.29 4.74 1b4tA1 GLU 42 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 1b4tA1 GLU 42 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.85 1b4tA1 GLU 42 HG2 -0.01 0.04 -0.20 -0.04 2.34 2.13 1b4tA1 GLU 42 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.10 1b4tA1 ARG 43 H -0.03 0.59 0.18 -0.55 8.46 8.65 1b4tA1 ARG 43 HA 0.02 0.21 0.67 -0.75 4.34 4.48 1b4tA1 ARG 43 HB2 -0.04 -0.06 -0.01 -0.04 1.90 1.75 1b4tA1 ARG 43 HB3 0.02 0.23 -0.04 -0.04 1.80 1.96 1b4tA1 ARG 43 HG2 -0.00 -0.12 -0.47 -0.04 1.67 1.03 1b4tA1 ARG 43 HG3 -0.00 -0.02 -0.15 -0.04 1.67 1.47 1b4tA1 ARG 43 HD2 0.04 0.15 -0.44 -0.04 3.22 2.92 1b4tA1 ARG 43 HD3 0.02 0.06 -0.34 -0.04 3.22 2.91 1b4tA1 GLY 44 H 0.05 0.67 0.27 -0.55 8.43 8.87 1b4tA1 GLY 44 HA2 -0.03 0.12 0.55 -0.51 4.01 4.14 1b4tA1 GLY 44 HA3 -0.06 0.00 0.33 -0.51 4.01 3.78 1b4tA1 PHE 45 H -0.17 0.64 0.25 -0.55 8.34 8.51 1b4tA1 PHE 45 HA -0.18 0.21 0.87 -0.75 4.62 4.76 1b4tA1 PHE 45 HB2 -0.20 -0.02 -0.17 -0.04 3.15 2.72 1b4tA1 PHE 45 HB3 -0.17 0.03 -0.11 -0.04 3.06 2.77 1b4tA1 PHE 45 HD2 -0.13 0.08 -0.12 -0.04 7.28 7.06 1b4tA1 PHE 45 HE2 0.02 -0.03 -0.23 -0.04 7.38 7.10 1b4tA1 PHE 45 HZ -0.04 -0.03 -0.20 -0.04 7.32 7.00 1b4tA1 HIS 46 H -0.14 0.69 0.29 -0.55 8.41 8.70 1b4tA1 HIS 46 HA -0.17 0.24 1.12 -0.75 4.63 5.07 1b4tA1 HIS 46 HB2 0.01 -0.04 -0.10 -0.04 3.26 3.10 1b4tA1 HIS 46 HB3 -0.41 0.06 0.06 -0.04 3.20 2.86 1b4tA1 HIS 46 HD2 -0.02 -0.03 0.04 -0.04 6.97 6.91 1b4tA1 HIS 46 HE1 -0.16 0.00 -0.05 -0.04 7.75 7.50 1b4tA1 ILE 47 H -0.00 0.50 0.37 -0.55 8.25 8.56 1b4tA1 ILE 47 HA -0.03 0.26 1.14 -0.75 4.18 4.79 1b4tA1 ILE 47 HB 0.03 -0.15 0.19 -0.04 1.89 1.93 1b4tA1 ILE 47 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 1b4tA1 ILE 47 HG13 -0.05 -0.05 -0.18 -0.04 1.21 0.88 1b4tA1 ILE 47 HG23 -0.09 0.03 -0.13 -0.04 0.93 0.70 1b4tA1 ILE 47 HD13 0.07 0.00 -0.12 -0.04 0.88 0.79 1b4tA1 CYS 48 H -0.01 0.65 0.24 -0.55 8.50 8.82 1b4tA1 CYS 48 HA 0.06 0.02 0.87 -0.75 4.58 4.77 1b4tA1 CYS 48 HB2 0.01 -0.07 -0.06 -0.04 2.97 2.82 1b4tA1 CYS 48 HB3 -0.01 0.26 -0.26 -0.04 2.97 2.91 1b4tA1 GLU 49 H -0.17 0.67 0.11 -0.55 8.60 8.66 1b4tA1 GLU 49 HA -0.34 0.00 0.38 -0.75 4.29 3.58 1b4tA1 GLU 49 HB2 -0.28 0.02 0.02 -0.04 2.09 1.81 1b4tA1 GLU 49 HB3 -1.18 0.01 0.09 -0.04 1.99 0.86 1b4tA1 GLU 49 HG2 -0.67 0.02 -0.14 -0.04 2.34 1.51 1b4tA1 GLU 49 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.23 1b4tA1 PHE 50 H -0.31 0.63 0.07 -0.55 8.34 8.18 1b4tA1 PHE 50 HA -0.08 0.26 1.11 -0.75 4.62 5.16 1b4tA1 PHE 50 HB2 -0.02 0.12 0.12 -0.04 3.15 3.33 1b4tA1 PHE 50 HB3 -0.03 -0.07 0.04 -0.04 3.06 2.96 1b4tA1 PHE 50 HD2 -0.02 0.08 -0.20 -0.04 7.28 7.09 1b4tA1 PHE 50 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 1b4tA1 PHE 50 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.22 1b4tA1 GLY 51 H 0.08 0.29 0.17 -0.55 8.43 8.42 1b4tA1 GLY 51 HA2 0.01 0.09 0.44 -0.51 4.01 4.04 1b4tA1 GLY 51 HA3 -0.00 0.23 0.24 -0.51 4.01 3.97 1b4tA1 ASP 52 H 0.10 0.36 -0.77 -0.55 8.40 7.54 1b4tA1 ASP 52 HA 0.01 0.11 0.80 -0.75 4.63 4.80 1b4tA1 ASP 52 HB2 0.00 0.00 -0.09 -0.04 2.71 2.58 1b4tA1 ASP 52 HB3 0.06 0.35 -0.01 -0.04 2.70 3.06 1b4tA1 ALA 53 H 0.01 0.23 0.02 -0.55 8.40 8.10 1b4tA1 ALA 53 HA 0.02 0.35 0.67 -0.75 4.34 4.63 1b4tA1 ALA 53 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 1b4tA1 THR 54 H -0.00 0.13 -0.32 -0.55 8.28 7.54 1b4tA1 THR 54 HA -0.00 0.11 0.38 -0.75 4.39 4.13 1b4tA1 THR 54 HB -0.01 0.02 0.04 -0.04 4.32 4.33 1b4tA1 THR 54 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.16 1b4tA1 ASN 55 H 0.01 0.12 -0.42 -0.55 8.53 7.69 1b4tA1 ASN 55 HA 0.00 0.23 0.81 -0.75 4.76 5.04 1b4tA1 ASN 55 HB2 -0.00 0.07 -0.12 -0.04 2.88 2.79 1b4tA1 ASN 55 HB3 0.01 -0.06 0.06 -0.04 2.79 2.76 1b4tA1 ASN 55 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1b4tA1 ASN 55 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1b4tA1 GLY 56 H 0.01 0.27 -0.15 -0.55 8.43 8.01 1b4tA1 GLY 56 HA2 0.01 0.11 0.30 -0.51 4.01 3.92 1b4tA1 GLY 56 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1b4tA1 CYS 57 H 0.01 0.15 0.21 -0.55 8.50 8.32 1b4tA1 CYS 57 HA 0.02 0.20 0.66 -0.75 4.58 4.71 1b4tA1 CYS 57 HB2 0.00 0.05 0.08 -0.04 2.97 3.07 1b4tA1 CYS 57 HB3 -0.00 0.02 0.05 -0.04 2.97 2.99 1b4tA1 VAL 58 H 0.02 0.22 0.02 -0.55 8.24 7.95 1b4tA1 VAL 58 HA 0.04 0.12 0.43 -0.75 4.13 3.96 1b4tA1 VAL 58 HB 0.02 0.11 0.07 -0.04 2.12 2.28 1b4tA1 VAL 58 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.93 1b4tA1 VAL 58 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 1b4tA1 SER 59 H 0.03 0.29 -0.27 -0.55 8.46 7.97 1b4tA1 SER 59 HA 0.06 0.08 0.49 -0.75 4.49 4.36 1b4tA1 SER 59 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1b4tA1 SER 59 HB3 0.01 -0.04 0.01 -0.04 3.93 3.87 1b4tA1 ALA 60 H 0.07 0.22 -0.76 -0.55 8.40 7.38 1b4tA1 ALA 60 HA 0.13 0.08 0.47 -0.75 4.34 4.26 1b4tA1 ALA 60 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1b4tA1 GLY 61 H 0.11 0.29 -0.25 -0.55 8.43 8.05 1b4tA1 GLY 61 HA2 0.13 0.00 0.27 -0.51 4.01 3.90 1b4tA1 GLY 61 HA3 0.15 0.06 0.36 -0.51 4.01 4.07 1b4tA1 PRO 62 HA -0.09 0.06 0.47 -0.51 4.44 4.37 1b4tA1 PRO 62 HB2 -0.14 0.11 0.08 -0.04 2.28 2.28 1b4tA1 PRO 62 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.97 1b4tA1 PRO 62 HG2 -0.14 0.07 -0.03 -0.04 2.03 1.89 1b4tA1 PRO 62 HG3 -0.05 0.03 0.06 -0.04 2.03 2.02 1b4tA1 PRO 62 HD2 -0.12 0.11 0.22 -0.04 3.68 3.85 1b4tA1 PRO 62 HD3 0.05 0.09 0.17 -0.04 3.65 3.92 1b4tA1 HIS 63 H -0.23 0.09 0.12 -0.55 8.41 7.85 1b4tA1 HIS 63 HA -0.01 0.17 0.46 -0.75 4.63 4.49 1b4tA1 HIS 63 HB2 -0.33 -0.01 0.04 -0.04 3.26 2.93 1b4tA1 HIS 63 HB3 -0.01 -0.01 -0.03 -0.04 3.20 3.10 1b4tA1 HIS 63 HD2 0.08 0.04 -0.17 -0.04 6.97 6.87 1b4tA1 HIS 63 HE1 -0.63 -0.02 -0.03 -0.04 7.75 7.03 1b4tA1 PHE 64 H 0.15 0.61 0.30 -0.55 8.34 8.85 1b4tA1 PHE 64 HA -0.18 0.05 0.40 -0.75 4.62 4.14 1b4tA1 PHE 64 HB2 -0.12 0.14 -0.23 -0.04 3.15 2.89 1b4tA1 PHE 64 HB3 -0.09 -0.14 0.06 -0.04 3.06 2.85 1b4tA1 PHE 64 HD2 -0.15 -0.06 -0.04 -0.04 7.28 6.99 1b4tA1 PHE 64 HE2 -0.13 0.15 -0.03 -0.04 7.38 7.33 1b4tA1 PHE 64 HZ -0.13 0.04 -0.02 -0.04 7.32 7.17 1b4tA1 ASN 65 H -0.30 0.19 0.08 -0.55 8.53 7.96 1b4tA1 ASN 65 HA -0.29 -0.06 0.78 -0.75 4.76 4.44 1b4tA1 ASN 65 HB2 -0.45 0.08 -0.34 -0.04 2.88 2.12 1b4tA1 ASN 65 HB3 -0.24 0.08 0.11 -0.04 2.79 2.70 1b4tA1 ASN 65 HD21 0.08 0.19 -0.01 -0.04 7.03 7.24 1b4tA1 ASN 65 HD22 -0.13 0.01 0.03 -0.04 7.74 7.62 1b4tA1 PRO 66 HA -0.33 0.12 0.48 -0.51 4.44 4.20 1b4tA1 PRO 66 HB2 -0.67 0.06 0.05 -0.04 2.28 1.67 1b4tA1 PRO 66 HB3 -0.58 0.08 0.12 -0.04 2.02 1.60 1b4tA1 PRO 66 HG2 -1.63 0.03 0.06 -0.04 2.03 0.45 1b4tA1 PRO 66 HG3 -1.04 0.14 0.05 -0.04 2.03 1.13 1b4tA1 PRO 66 HD2 -0.84 0.04 0.06 -0.04 3.68 2.90 1b4tA1 PRO 66 HD3 -2.15 0.13 -0.02 -0.04 3.65 1.57 1b4tA1 PHE 67 H -0.41 0.04 -0.32 -0.55 8.34 7.10 1b4tA1 PHE 67 HA -0.06 0.21 0.65 -0.75 4.62 4.68 1b4tA1 PHE 67 HB2 -0.05 0.00 0.01 -0.04 3.15 3.07 1b4tA1 PHE 67 HB3 -0.04 0.03 0.12 -0.04 3.06 3.13 1b4tA1 PHE 67 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.17 1b4tA1 PHE 67 HE2 -0.04 0.03 -0.04 -0.04 7.38 7.29 1b4tA1 PHE 67 HZ -0.03 0.01 -0.03 -0.04 7.32 7.22 1b4tA1 LYS 68 H -0.05 0.35 -0.35 -0.55 8.42 7.82 1b4tA1 LYS 68 HA 0.01 0.07 0.32 -0.75 4.32 3.97 1b4tA1 LYS 68 HB2 0.04 0.07 -0.13 -0.04 1.87 1.80 1b4tA1 LYS 68 HB3 0.02 -0.04 0.15 -0.04 1.79 1.89 1b4tA1 LYS 68 HG2 -0.02 0.05 0.04 -0.04 1.46 1.49 1b4tA1 LYS 68 HG3 0.00 0.07 -0.14 -0.04 1.46 1.35 1b4tA1 LYS 68 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1b4tA1 LYS 68 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1b4tA1 LYS 68 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1b4tA1 LYS 68 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1b4tA1 LYS 69 H 0.11 -0.04 -0.19 -0.55 8.42 7.75 1b4tA1 LYS 69 HA 0.05 0.18 0.78 -0.75 4.32 4.57 1b4tA1 LYS 69 HB2 0.08 0.10 -0.09 -0.04 1.87 1.92 1b4tA1 LYS 69 HB3 0.02 -0.11 0.07 -0.04 1.79 1.73 1b4tA1 LYS 69 HG2 0.05 0.08 -0.12 -0.04 1.46 1.43 1b4tA1 LYS 69 HG3 0.11 -0.03 -0.14 -0.04 1.46 1.36 1b4tA1 LYS 69 HD2 0.03 0.02 0.13 -0.04 1.69 1.82 1b4tA1 LYS 69 HD3 0.01 -0.08 0.05 -0.04 1.68 1.61 1b4tA1 LYS 69 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1b4tA1 LYS 69 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 1b4tA1 THR 70 H -0.01 0.06 0.03 -0.55 8.28 7.81 1b4tA1 THR 70 HA 0.06 0.25 0.83 -0.75 4.39 4.78 1b4tA1 THR 70 HB -0.02 0.02 0.18 -0.04 4.32 4.46 1b4tA1 THR 70 HG23 0.02 -0.00 0.01 -0.04 1.22 1.20 1b4tA1 HIS 71 H -0.08 0.52 0.12 -0.55 8.41 8.42 1b4tA1 HIS 71 HA -0.76 -0.07 0.41 -0.75 4.63 3.45 1b4tA1 HIS 71 HB2 -0.06 0.12 -0.37 -0.04 3.26 2.92 1b4tA1 HIS 71 HB3 -0.09 -0.01 -0.13 -0.04 3.20 2.92 1b4tA1 HIS 71 HD2 -0.04 -0.15 -0.45 -0.04 6.97 6.29 1b4tA1 HIS 71 HE1 -0.44 0.00 -0.09 -0.04 7.75 7.18 1b4tA1 GLY 72 H -0.70 0.09 0.19 -0.55 8.43 7.46 1b4tA1 GLY 72 HA2 -0.15 0.29 0.64 -0.51 4.01 4.28 1b4tA1 GLY 72 HA3 -0.18 0.24 0.39 -0.51 4.01 3.94 1b4tA1 ALA 73 H -0.09 0.14 0.19 -0.55 8.40 8.09 1b4tA1 ALA 73 HA -0.07 0.11 0.72 -0.75 4.34 4.34 1b4tA1 ALA 73 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1b4tA1 PRO 74 HA -0.03 0.23 0.44 -0.51 4.44 4.57 1b4tA1 PRO 74 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1b4tA1 PRO 74 HB3 -0.03 0.19 0.16 -0.04 2.02 2.30 1b4tA1 PRO 74 HG2 -0.06 -0.04 0.05 -0.04 2.03 1.94 1b4tA1 PRO 74 HG3 -0.12 0.14 -0.10 -0.04 2.03 1.91 1b4tA1 PRO 74 HD2 -0.04 0.02 0.20 -0.04 3.68 3.81 1b4tA1 PRO 74 HD3 -0.04 0.07 -0.01 -0.04 3.65 3.62 1b4tA1 THR 75 H -0.03 -0.00 -0.32 -0.55 8.28 7.38 1b4tA1 THR 75 HA -0.00 0.17 0.59 -0.75 4.39 4.39 1b4tA1 THR 75 HB -0.01 -0.00 0.06 -0.04 4.32 4.32 1b4tA1 THR 75 HG23 -0.00 0.00 0.01 -0.04 1.22 1.18 1b4tA1 ASP 76 H -0.04 0.38 -0.46 -0.55 8.40 7.73 1b4tA1 ASP 76 HA -0.02 0.00 0.48 -0.75 4.63 4.33 1b4tA1 ASP 76 HB2 -0.07 0.26 0.02 -0.04 2.71 2.87 1b4tA1 ASP 76 HB3 -0.05 -0.02 -0.01 -0.04 2.70 2.58 1b4tA1 GLU 77 H -0.02 0.05 0.15 -0.55 8.60 8.23 1b4tA1 GLU 77 HA -0.01 0.15 0.51 -0.75 4.29 4.18 1b4tA1 GLU 77 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1b4tA1 GLU 77 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 1b4tA1 GLU 77 HG2 -0.02 0.04 0.08 -0.04 2.34 2.41 1b4tA1 GLU 77 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1b4tA1 VAL 78 H -0.03 -0.01 -0.03 -0.55 8.24 7.62 1b4tA1 VAL 78 HA -0.02 0.17 0.76 -0.75 4.13 4.28 1b4tA1 VAL 78 HB -0.04 -0.03 0.14 -0.04 2.12 2.15 1b4tA1 VAL 78 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.86 1b4tA1 VAL 78 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.85 1b4tA1 ARG 79 H -0.03 0.38 0.09 -0.55 8.46 8.36 1b4tA1 ARG 79 HA -0.23 0.13 0.44 -0.75 4.34 3.94 1b4tA1 ARG 79 HB2 -0.15 -0.06 -0.06 -0.04 1.90 1.60 1b4tA1 ARG 79 HB3 -0.12 0.03 -0.27 -0.04 1.80 1.40 1b4tA1 ARG 79 HG2 -0.03 0.05 -0.51 -0.04 1.67 1.14 1b4tA1 ARG 79 HG3 -0.01 -0.05 -0.38 -0.04 1.67 1.19 1b4tA1 ARG 79 HD2 -0.05 0.03 -0.09 -0.04 3.22 3.07 1b4tA1 ARG 79 HD3 -0.00 0.12 -0.06 -0.04 3.22 3.24 1b4tA1 HIS 80 H -0.23 -0.01 0.07 -0.55 8.41 7.70 1b4tA1 HIS 80 HA -0.04 0.04 0.55 -0.75 4.63 4.43 1b4tA1 HIS 80 HB2 -0.02 -0.10 -0.07 -0.04 3.26 3.03 1b4tA1 HIS 80 HB3 0.00 0.20 -0.05 -0.04 3.20 3.31 1b4tA1 HIS 80 HD2 -0.00 -0.02 -0.31 -0.04 6.97 6.59 1b4tA1 HIS 80 HE1 0.11 0.16 0.07 -0.04 7.75 8.05 1b4tA1 VAL 81 H -0.07 0.20 0.23 -0.55 8.24 8.05 1b4tA1 VAL 81 HA 0.03 0.09 0.34 -0.75 4.13 3.84 1b4tA1 VAL 81 HB -0.27 0.01 0.02 -0.04 2.12 1.83 1b4tA1 VAL 81 HG13 0.10 0.01 -0.25 -0.04 0.97 0.79 1b4tA1 VAL 81 HG23 -0.18 -0.01 0.02 -0.04 0.95 0.74 1b4tA1 GLY 82 H 0.06 0.40 -0.04 -0.55 8.43 8.31 1b4tA1 GLY 82 HA2 0.07 0.11 0.40 -0.51 4.01 4.08 1b4tA1 GLY 82 HA3 0.06 0.17 0.48 -0.51 4.01 4.21 1b4tA1 ASP 83 H 0.02 0.43 -0.85 -0.55 8.40 7.46 1b4tA1 ASP 83 HA -0.02 0.03 0.73 -0.75 4.63 4.62 1b4tA1 ASP 83 HB2 -0.09 0.27 0.07 -0.04 2.71 2.92 1b4tA1 ASP 83 HB3 -0.18 0.05 -0.03 -0.04 2.70 2.50 1b4tA1 MET 84 H 0.13 0.40 0.31 -0.55 8.47 8.77 1b4tA1 MET 84 HA 0.02 0.15 0.82 -0.75 4.52 4.76 1b4tA1 MET 84 HB2 -0.00 0.28 0.01 -0.04 2.15 2.39 1b4tA1 MET 84 HB3 0.16 -0.07 0.07 -0.04 2.03 2.15 1b4tA1 MET 84 HG2 0.26 0.01 -0.18 -0.04 2.63 2.67 1b4tA1 MET 84 HG3 0.05 0.00 -0.29 -0.04 2.56 2.29 1b4tA1 MET 84 HE3 -0.81 -0.02 -0.33 -0.04 2.10 0.90 1b4tA1 GLY 85 H 0.10 0.02 -0.07 -0.55 8.43 7.94 1b4tA1 GLY 85 HA2 0.07 -0.04 0.32 -0.51 4.01 3.86 1b4tA1 GLY 85 HA3 -0.03 0.07 0.52 -0.51 4.01 4.06 1b4tA1 ASN 86 H -0.03 0.18 0.24 -0.55 8.53 8.38 1b4tA1 ASN 86 HA -0.01 0.29 0.83 -0.75 4.76 5.11 1b4tA1 ASN 86 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.82 1b4tA1 ASN 86 HB3 -0.02 -0.00 -0.14 -0.04 2.79 2.59 1b4tA1 ASN 86 HD21 0.04 0.40 0.03 -0.04 7.03 7.46 1b4tA1 ASN 86 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.66 1b4tA1 VAL 87 H -0.11 0.61 0.26 -0.55 8.24 8.45 1b4tA1 VAL 87 HA -0.11 0.15 0.84 -0.75 4.13 4.24 1b4tA1 VAL 87 HB -0.22 0.01 -0.03 -0.04 2.12 1.83 1b4tA1 VAL 87 HG13 -1.08 0.01 -0.19 -0.04 0.97 -0.33 1b4tA1 VAL 87 HG23 -0.29 0.04 -0.08 -0.04 0.95 0.58 1b4tA1 LYS 88 H 0.02 0.12 0.15 -0.55 8.42 8.16 1b4tA1 LYS 88 HA -0.01 0.26 0.91 -0.75 4.32 4.73 1b4tA1 LYS 88 HB2 0.02 -0.04 0.13 -0.04 1.87 1.93 1b4tA1 LYS 88 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 1b4tA1 LYS 88 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 1b4tA1 LYS 88 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1b4tA1 LYS 88 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1b4tA1 LYS 88 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1b4tA1 LYS 88 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1b4tA1 LYS 88 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1b4tA1 THR 89 H -0.00 0.54 0.32 -0.55 8.28 8.59 1b4tA1 THR 89 HA 0.00 0.30 0.77 -0.75 4.39 4.71 1b4tA1 THR 89 HB -0.00 -0.11 -0.20 -0.04 4.32 3.97 1b4tA1 THR 89 HG23 -0.01 0.01 -0.32 -0.04 1.22 0.86 1b4tA1 ASP 90 H -0.00 0.46 0.25 -0.55 8.40 8.56 1b4tA1 ASP 90 HA -0.00 0.25 0.82 -0.75 4.63 4.95 1b4tA1 ASP 90 HB2 -0.00 -0.09 0.26 -0.04 2.71 2.84 1b4tA1 ASP 90 HB3 -0.00 0.15 0.14 -0.04 2.70 2.95 1b4tA1 GLU 91 H -0.00 0.21 0.21 -0.55 8.60 8.47 1b4tA1 GLU 91 HA -0.00 0.13 0.34 -0.75 4.29 4.01 1b4tA1 GLU 91 HB2 -0.00 0.07 0.13 -0.04 2.09 2.25 1b4tA1 GLU 91 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 1b4tA1 GLU 91 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.15 1b4tA1 GLU 91 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 1b4tA1 ASN 92 H -0.00 -0.04 -0.33 -0.55 8.53 7.61 1b4tA1 ASN 92 HA -0.00 0.31 0.92 -0.75 4.76 5.23 1b4tA1 ASN 92 HB2 -0.00 -0.08 0.07 -0.04 2.88 2.83 1b4tA1 ASN 92 HB3 -0.00 0.03 0.11 -0.04 2.79 2.88 1b4tA1 ASN 92 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1b4tA1 ASN 92 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1b4tA1 GLY 93 H -0.00 0.45 -0.32 -0.55 8.43 8.01 1b4tA1 GLY 93 HA2 -0.00 0.16 -0.06 -0.51 4.01 3.60 1b4tA1 GLY 93 HA3 0.00 0.29 0.33 -0.51 4.01 4.12 1b4tA1 VAL 94 H -0.00 -0.11 -0.18 -0.55 8.24 7.39 1b4tA1 VAL 94 HA 0.00 0.38 1.00 -0.75 4.13 4.75 1b4tA1 VAL 94 HB -0.01 -0.14 0.05 -0.04 2.12 1.98 1b4tA1 VAL 94 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1b4tA1 VAL 94 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1b4tA1 ALA 95 H 0.01 0.80 0.37 -0.55 8.40 9.03 1b4tA1 ALA 95 HA 0.04 0.29 0.98 -0.75 4.34 4.90 1b4tA1 ALA 95 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.33 1b4tA1 LYS 96 H -0.02 0.32 0.16 -0.55 8.42 8.33 1b4tA1 LYS 96 HA -0.23 0.35 0.95 -0.75 4.32 4.63 1b4tA1 LYS 96 HB2 -0.06 -0.07 -0.06 -0.04 1.87 1.64 1b4tA1 LYS 96 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.74 1b4tA1 LYS 96 HG2 -0.14 -0.01 -0.03 -0.04 1.46 1.24 1b4tA1 LYS 96 HG3 -0.15 0.16 0.23 -0.04 1.46 1.66 1b4tA1 LYS 96 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.59 1b4tA1 LYS 96 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.53 1b4tA1 LYS 96 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.86 1b4tA1 LYS 96 HE3 -0.07 0.03 -0.00 -0.04 2.99 2.91 1b4tA1 GLY 97 H -0.82 0.64 0.38 -0.55 8.43 8.09 1b4tA1 GLY 97 HA2 -0.24 0.06 0.50 -0.51 4.01 3.82 1b4tA1 GLY 97 HA3 -0.42 0.05 0.43 -0.51 4.01 3.56 1b4tA1 SER 98 H 0.02 0.36 0.32 -0.55 8.46 8.61 1b4tA1 SER 98 HA -0.03 0.32 1.00 -0.75 4.49 5.02 1b4tA1 SER 98 HB2 -0.10 -0.02 -0.30 -0.04 3.95 3.49 1b4tA1 SER 98 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.79 1b4tA1 PHE 99 H -0.16 0.63 0.43 -0.55 8.34 8.68 1b4tA1 PHE 99 HA 0.04 0.02 0.48 -0.75 4.62 4.41 1b4tA1 PHE 99 HB2 0.07 0.00 0.22 -0.04 3.15 3.40 1b4tA1 PHE 99 HB3 0.10 0.14 0.10 -0.04 3.06 3.36 1b4tA1 PHE 99 HD2 0.21 0.04 -0.32 -0.04 7.28 7.16 1b4tA1 PHE 99 HE2 0.22 -0.02 -0.16 -0.04 7.38 7.37 1b4tA1 PHE 99 HZ 0.15 -0.01 -0.11 -0.04 7.32 7.31 1b4tA1 LYS 100 H 0.23 0.18 0.25 -0.55 8.42 8.52 1b4tA1 LYS 100 HA -0.02 0.42 1.08 -0.75 4.32 5.05 1b4tA1 LYS 100 HB2 0.08 -0.04 0.04 -0.04 1.87 1.91 1b4tA1 LYS 100 HB3 0.05 0.05 -0.06 -0.04 1.79 1.79 1b4tA1 LYS 100 HG2 0.00 0.05 -0.16 -0.04 1.46 1.31 1b4tA1 LYS 100 HG3 0.05 -0.11 -0.16 -0.04 1.46 1.20 1b4tA1 LYS 100 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1b4tA1 LYS 100 HD3 0.02 0.05 -0.09 -0.04 1.68 1.62 1b4tA1 LYS 100 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1b4tA1 LYS 100 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1b4tA1 ASP 101 H 0.07 0.57 0.34 -0.55 8.40 8.84 1b4tA1 ASP 101 HA 0.15 0.13 0.83 -0.75 4.63 4.98 1b4tA1 ASP 101 HB2 0.36 0.06 -0.18 -0.04 2.71 2.91 1b4tA1 ASP 101 HB3 0.16 0.01 0.10 -0.04 2.70 2.94 1b4tA1 SER 102 H 0.08 0.18 0.18 -0.55 8.46 8.36 1b4tA1 SER 102 HA 0.06 0.22 0.96 -0.75 4.49 4.97 1b4tA1 SER 102 HB2 0.04 0.06 0.08 -0.04 3.95 4.10 1b4tA1 SER 102 HB3 0.05 -0.02 0.05 -0.04 3.93 3.97 1b4tA1 LEU 103 H 0.08 -0.00 0.03 -0.55 8.37 7.94 1b4tA1 LEU 103 HA 0.09 0.18 0.77 -0.75 4.35 4.63 1b4tA1 LEU 103 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1b4tA1 LEU 103 HB3 0.09 -0.03 0.01 -0.04 1.64 1.67 1b4tA1 LEU 103 HG 0.06 -0.03 -0.02 -0.04 1.64 1.61 1b4tA1 LEU 103 HD13 0.07 0.02 -0.08 -0.04 0.93 0.90 1b4tA1 LEU 103 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 1b4tA1 ILE 104 H 0.10 -0.04 -0.12 -0.55 8.25 7.64 1b4tA1 ILE 104 HA 0.09 0.09 0.46 -0.75 4.18 4.07 1b4tA1 ILE 104 HB 0.13 -0.04 0.04 -0.04 1.89 1.97 1b4tA1 ILE 104 HG12 0.11 0.01 -0.11 -0.04 1.49 1.47 1b4tA1 ILE 104 HG13 0.12 0.01 -0.03 -0.04 1.21 1.27 1b4tA1 ILE 104 HG23 0.11 -0.01 -0.27 -0.04 0.93 0.72 1b4tA1 ILE 104 HD13 0.20 -0.01 -0.11 -0.04 0.88 0.92 1b4tA1 LYS 105 H 0.05 0.27 0.13 -0.55 8.42 8.31 1b4tA1 LYS 105 HA 0.04 0.20 0.77 -0.75 4.32 4.57 1b4tA1 LYS 105 HB2 0.05 -0.02 -0.14 -0.04 1.87 1.72 1b4tA1 LYS 105 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 1b4tA1 LYS 105 HG2 0.05 0.16 -0.20 -0.04 1.46 1.43 1b4tA1 LYS 105 HG3 0.07 0.07 -0.73 -0.04 1.46 0.83 1b4tA1 LYS 105 HD2 0.07 -0.14 -0.07 -0.04 1.69 1.52 1b4tA1 LYS 105 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1b4tA1 LYS 105 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 1b4tA1 LYS 105 HE3 0.06 -0.16 -0.02 -0.04 2.99 2.83 1b4tA1 LEU 106 H 0.01 0.25 0.04 -0.55 8.37 8.13 1b4tA1 LEU 106 HA -0.08 0.03 0.76 -0.75 4.35 4.30 1b4tA1 LEU 106 HB2 0.00 0.11 -0.09 -0.04 1.64 1.61 1b4tA1 LEU 106 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.55 1b4tA1 LEU 106 HG 0.02 0.00 -0.31 -0.04 1.64 1.31 1b4tA1 LEU 106 HD13 0.07 -0.01 -0.41 -0.04 0.93 0.53 1b4tA1 LEU 106 HD23 -0.20 -0.00 -0.23 -0.04 0.89 0.41 1b4tA1 ILE 107 H 0.01 0.16 -0.08 -0.55 8.25 7.79 1b4tA1 ILE 107 HA -0.00 0.20 0.88 -0.75 4.18 4.51 1b4tA1 ILE 107 HB 0.01 -0.02 -0.07 -0.04 1.89 1.78 1b4tA1 ILE 107 HG12 0.00 0.06 -0.13 -0.04 1.49 1.38 1b4tA1 ILE 107 HG13 0.00 -0.11 -0.63 -0.04 1.21 0.43 1b4tA1 ILE 107 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 1b4tA1 ILE 107 HD13 0.01 0.05 -0.32 -0.04 0.88 0.58 1b4tA1 GLY 108 H 0.01 0.14 0.12 -0.55 8.43 8.15 1b4tA1 GLY 108 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1b4tA1 GLY 108 HA3 0.03 0.21 0.78 -0.51 4.01 4.52 1b4tA1 PRO 109 HA 0.03 0.12 0.48 -0.51 4.44 4.56 1b4tA1 PRO 109 HB2 0.05 0.06 0.03 -0.04 2.28 2.38 1b4tA1 PRO 109 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 1b4tA1 PRO 109 HG2 0.07 0.06 0.04 -0.04 2.03 2.16 1b4tA1 PRO 109 HG3 0.05 0.04 0.06 -0.04 2.03 2.15 1b4tA1 PRO 109 HD2 0.04 0.13 0.24 -0.04 3.68 4.05 1b4tA1 PRO 109 HD3 0.03 0.10 0.16 -0.04 3.65 3.90 1b4tA1 THR 110 H 0.06 0.11 -0.39 -0.55 8.28 7.51 1b4tA1 THR 110 HA 0.18 0.23 0.85 -0.75 4.39 4.90 1b4tA1 THR 110 HB 0.07 -0.00 0.13 -0.04 4.32 4.48 1b4tA1 THR 110 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1b4tA1 SER 111 H 0.03 0.26 -0.52 -0.55 8.46 7.68 1b4tA1 SER 111 HA -0.02 0.10 0.02 -0.75 4.49 3.84 1b4tA1 SER 111 HB2 -0.02 -0.02 -0.32 -0.04 3.95 3.56 1b4tA1 SER 111 HB3 -0.04 0.05 -0.07 -0.04 3.93 3.83 1b4tA1 VAL 112 H -0.13 0.40 0.25 -0.55 8.24 8.21 1b4tA1 VAL 112 HA -0.37 0.23 0.63 -0.75 4.13 3.87 1b4tA1 VAL 112 HB -0.29 -0.05 0.02 -0.04 2.12 1.76 1b4tA1 VAL 112 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.85 1b4tA1 VAL 112 HG23 -0.41 0.02 -0.17 -0.04 0.95 0.35 1b4tA1 VAL 113 H -0.16 0.02 -0.25 -0.55 8.24 7.31 1b4tA1 VAL 113 HA -0.17 0.04 0.36 -0.75 4.13 3.61 1b4tA1 VAL 113 HB -0.08 0.01 0.02 -0.04 2.12 2.03 1b4tA1 VAL 113 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.76 1b4tA1 VAL 113 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 1b4tA1 GLY 114 H -0.10 0.66 0.38 -0.55 8.43 8.83 1b4tA1 GLY 114 HA2 -0.06 -0.05 0.42 -0.51 4.01 3.81 1b4tA1 GLY 114 HA3 -0.07 0.08 0.60 -0.51 4.01 4.11 1b4tA1 ARG 115 H -0.17 0.43 -0.13 -0.55 8.46 8.04 1b4tA1 ARG 115 HA -0.12 0.05 0.49 -0.75 4.34 4.01 1b4tA1 ARG 115 HB2 -0.29 -0.01 0.02 -0.04 1.90 1.58 1b4tA1 ARG 115 HB3 -0.29 0.29 0.08 -0.04 1.80 1.83 1b4tA1 ARG 115 HG2 -0.31 0.07 -0.15 -0.04 1.67 1.23 1b4tA1 ARG 115 HG3 -0.32 0.02 -0.40 -0.04 1.67 0.93 1b4tA1 ARG 115 HD2 -0.93 -0.12 -0.03 -0.04 3.22 2.10 1b4tA1 ARG 115 HD3 -1.12 -0.04 0.02 -0.04 3.22 2.04 1b4tA1 SER 116 H -0.10 0.41 -0.02 -0.55 8.46 8.21 1b4tA1 SER 116 HA -0.03 0.25 1.20 -0.75 4.49 5.15 1b4tA1 SER 116 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 1b4tA1 SER 116 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.81 1b4tA1 VAL 117 H 0.02 0.53 0.32 -0.55 8.24 8.55 1b4tA1 VAL 117 HA -0.04 0.21 0.99 -0.75 4.13 4.55 1b4tA1 VAL 117 HB 0.09 -0.09 -0.00 -0.04 2.12 2.07 1b4tA1 VAL 117 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.60 1b4tA1 VAL 117 HG23 0.20 0.00 -0.16 -0.04 0.95 0.95 1b4tA1 VAL 118 H -0.05 0.95 0.35 -0.55 8.24 8.94 1b4tA1 VAL 118 HA -0.02 0.22 1.05 -0.75 4.13 4.63 1b4tA1 VAL 118 HB 0.02 -0.03 -0.03 -0.04 2.12 2.04 1b4tA1 VAL 118 HG13 -0.28 -0.00 -0.23 -0.04 0.97 0.41 1b4tA1 VAL 118 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 1b4tA1 ILE 119 H -0.03 0.50 0.20 -0.55 8.25 8.37 1b4tA1 ILE 119 HA 0.09 0.22 0.91 -0.75 4.18 4.64 1b4tA1 ILE 119 HB 0.12 -0.05 -0.11 -0.04 1.89 1.80 1b4tA1 ILE 119 HG12 -0.01 -0.07 -0.16 -0.04 1.49 1.22 1b4tA1 ILE 119 HG13 0.01 0.18 -0.19 -0.04 1.21 1.17 1b4tA1 ILE 119 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 1b4tA1 ILE 119 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.72 1b4tA1 HIS 120 H 0.06 0.72 0.23 -0.55 8.41 8.88 1b4tA1 HIS 120 HA 0.03 0.24 1.01 -0.75 4.63 5.16 1b4tA1 HIS 120 HB2 -0.02 -0.07 0.22 -0.04 3.26 3.36 1b4tA1 HIS 120 HB3 0.03 0.08 0.15 -0.04 3.20 3.42 1b4tA1 HIS 120 HD2 -0.32 -0.04 -0.38 -0.04 6.97 6.18 1b4tA1 HIS 120 HE1 0.15 -0.05 -0.17 -0.04 7.75 7.64 1b4tA1 ALA 121 H 0.15 0.58 0.25 -0.55 8.40 8.83 1b4tA1 ALA 121 HA 0.04 0.08 0.59 -0.75 4.34 4.30 1b4tA1 ALA 121 HB3 0.05 -0.04 0.09 -0.04 1.41 1.47 1b4tA1 GLY 122 H 0.12 0.37 0.08 -0.55 8.43 8.45 1b4tA1 GLY 122 HA2 0.03 0.18 0.94 -0.51 4.01 4.66 1b4tA1 GLY 122 HA3 0.03 -0.02 0.23 -0.51 4.01 3.75 1b4tA1 GLN 123 H 0.01 0.10 0.16 -0.55 8.47 8.20 1b4tA1 GLN 123 HA 0.02 0.03 0.52 -0.75 4.36 4.17 1b4tA1 GLN 123 HB2 0.01 0.12 0.15 -0.04 2.15 2.38 1b4tA1 GLN 123 HB3 0.01 -0.05 0.06 -0.04 2.02 1.99 1b4tA1 GLN 123 HG2 0.02 0.09 -0.37 -0.04 2.40 2.09 1b4tA1 GLN 123 HG3 0.01 -0.06 -0.09 -0.04 2.39 2.22 1b4tA1 GLN 123 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 1b4tA1 GLN 123 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 1b4tA1 ASP 124 H 0.03 0.13 0.02 -0.55 8.40 8.03 1b4tA1 ASP 124 HA 0.02 0.15 0.50 -0.75 4.63 4.55 1b4tA1 ASP 124 HB2 0.15 0.04 0.08 -0.04 2.71 2.94 1b4tA1 ASP 124 HB3 0.12 -0.01 0.02 -0.04 2.70 2.79 1b4tA1 ASP 125 H 0.01 0.83 0.28 -0.55 8.40 8.97 1b4tA1 ASP 125 HA 0.02 0.17 0.49 -0.75 4.63 4.56 1b4tA1 ASP 125 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1b4tA1 ASP 125 HB3 0.00 0.13 0.06 -0.04 2.70 2.86 1b4tA1 LEU 126 H 0.13 0.05 -0.51 -0.55 8.37 7.49 1b4tA1 LEU 126 HA 0.17 0.10 0.02 -0.75 4.35 3.89 1b4tA1 LEU 126 HB2 0.03 0.19 -0.12 -0.04 1.64 1.69 1b4tA1 LEU 126 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 1b4tA1 LEU 126 HG 0.05 0.19 -0.37 -0.04 1.64 1.47 1b4tA1 LEU 126 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1b4tA1 LEU 126 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1b4tA1 GLY 127 H 0.14 -0.08 -0.28 -0.55 8.43 7.67 1b4tA1 GLY 127 HA2 0.09 0.08 0.12 -0.51 4.01 3.79 1b4tA1 GLY 127 HA3 0.07 0.41 0.54 -0.51 4.01 4.52 1b4tA1 LYS 128 H 0.03 0.31 -0.45 -0.55 8.42 7.76 1b4tA1 LYS 128 HA 0.01 0.20 0.55 -0.75 4.32 4.32 1b4tA1 LYS 128 HB2 0.01 0.15 0.07 -0.04 1.87 2.06 1b4tA1 LYS 128 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1b4tA1 LYS 128 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 1b4tA1 LYS 128 HG3 0.00 0.03 -0.23 -0.04 1.46 1.22 1b4tA1 LYS 128 HD2 0.01 0.11 0.00 -0.04 1.69 1.77 1b4tA1 LYS 128 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 1b4tA1 LYS 128 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1b4tA1 LYS 128 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1b4tA1 GLY 129 H 0.01 -0.10 -0.35 -0.55 8.43 7.45 1b4tA1 GLY 129 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 1b4tA1 GLY 129 HA3 -0.00 -0.10 0.22 -0.51 4.01 3.62 1b4tA1 ASP 130 H -0.00 0.12 0.09 -0.55 8.40 8.07 1b4tA1 ASP 130 HA -0.00 0.24 0.51 -0.75 4.63 4.63 1b4tA1 ASP 130 HB2 -0.00 -0.00 0.15 -0.04 2.71 2.82 1b4tA1 ASP 130 HB3 -0.00 -0.03 0.21 -0.04 2.70 2.83 1b4tA1 THR 131 H -0.00 0.29 -0.70 -0.55 8.28 7.32 1b4tA1 THR 131 HA -0.00 0.28 0.78 -0.75 4.39 4.69 1b4tA1 THR 131 HB -0.01 -0.24 0.10 -0.04 4.32 4.13 1b4tA1 THR 131 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 1b4tA1 GLU 132 H -0.00 0.22 0.14 -0.55 8.60 8.42 1b4tA1 GLU 132 HA -0.00 0.24 0.66 -0.75 4.29 4.44 1b4tA1 GLU 132 HB2 0.00 0.09 0.10 -0.04 2.09 2.24 1b4tA1 GLU 132 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 1b4tA1 GLU 132 HG2 -0.00 0.00 -0.24 -0.04 2.34 2.06 1b4tA1 GLU 132 HG3 -0.00 0.08 -0.02 -0.04 2.34 2.35 1b4tA1 GLU 133 H -0.01 0.07 -0.11 -0.55 8.60 8.00 1b4tA1 GLU 133 HA -0.03 0.18 0.43 -0.75 4.29 4.12 1b4tA1 GLU 133 HB2 -0.02 0.08 0.08 -0.04 2.09 2.19 1b4tA1 GLU 133 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 1b4tA1 GLU 133 HG2 -0.03 0.09 -0.02 -0.04 2.34 2.34 1b4tA1 GLU 133 HG3 -0.05 -0.17 -0.12 -0.04 2.34 1.96 1b4tA1 SER 134 H -0.02 0.12 -0.46 -0.55 8.46 7.55 1b4tA1 SER 134 HA -0.05 -0.14 0.27 -0.75 4.49 3.81 1b4tA1 SER 134 HB2 -0.01 -0.12 -0.05 -0.04 3.95 3.73 1b4tA1 SER 134 HB3 -0.00 0.54 0.00 -0.04 3.93 4.42 1b4tA1 LEU 135 H -0.00 0.21 -0.57 -0.55 8.37 7.47 1b4tA1 LEU 135 HA 0.04 0.20 0.49 -0.75 4.35 4.33 1b4tA1 LEU 135 HB2 0.01 0.11 0.10 -0.04 1.64 1.83 1b4tA1 LEU 135 HB3 0.02 -0.03 0.19 -0.04 1.64 1.77 1b4tA1 LEU 135 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1b4tA1 LEU 135 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1b4tA1 LEU 135 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 1b4tA1 LYS 136 H -0.03 0.23 -0.44 -0.55 8.42 7.62 1b4tA1 LYS 136 HA 0.18 0.26 1.05 -0.75 4.32 5.05 1b4tA1 LYS 136 HB2 -0.06 -0.01 0.04 -0.04 1.87 1.79 1b4tA1 LYS 136 HB3 0.02 0.07 0.03 -0.04 1.79 1.87 1b4tA1 LYS 136 HG2 -0.02 0.20 0.09 -0.04 1.46 1.69 1b4tA1 LYS 136 HG3 -0.06 0.04 0.27 -0.04 1.46 1.67 1b4tA1 LYS 136 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.53 1b4tA1 LYS 136 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 1b4tA1 LYS 136 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1b4tA1 LYS 136 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1b4tA1 THR 137 H -0.15 0.39 0.25 -0.55 8.28 8.22 1b4tA1 THR 137 HA -0.42 0.33 0.94 -0.75 4.39 4.49 1b4tA1 THR 137 HB -0.17 0.05 0.08 -0.04 4.32 4.24 1b4tA1 THR 137 HG23 -0.17 0.03 -0.11 -0.04 1.22 0.93 1b4tA1 GLY 138 H -0.28 0.28 0.12 -0.55 8.43 8.00 1b4tA1 GLY 138 HA2 -0.12 0.01 0.40 -0.51 4.01 3.80 1b4tA1 GLY 138 HA3 -0.34 0.12 0.63 -0.51 4.01 3.91 1b4tA1 ASN 139 H -0.14 0.02 -0.42 -0.55 8.53 7.44 1b4tA1 ASN 139 HA -0.07 -0.01 0.17 -0.75 4.76 4.10 1b4tA1 ASN 139 HB2 -0.04 0.00 -0.47 -0.04 2.88 2.34 1b4tA1 ASN 139 HB3 -0.03 0.11 0.23 -0.04 2.79 3.06 1b4tA1 ASN 139 HD21 -0.02 -0.09 -0.12 -0.04 7.03 6.76 1b4tA1 ASN 139 HD22 -0.03 -0.03 -0.20 -0.04 7.74 7.44 1b4tA1 ALA 140 H -0.17 0.16 -0.37 -0.55 8.40 7.47 1b4tA1 ALA 140 HA -0.06 0.32 0.08 -0.75 4.34 3.92 1b4tA1 ALA 140 HB3 -0.37 0.01 -0.10 -0.04 1.41 0.90 1b4tA1 GLY 141 H -0.04 -0.09 -0.44 -0.55 8.43 7.32 1b4tA1 GLY 141 HA2 0.03 -0.02 0.21 -0.51 4.01 3.73 1b4tA1 GLY 141 HA3 0.05 0.12 0.33 -0.51 4.01 4.00 1b4tA1 PRO 142 HA 0.09 0.05 0.37 -0.51 4.44 4.44 1b4tA1 PRO 142 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 1b4tA1 PRO 142 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1b4tA1 PRO 142 HG2 0.04 0.08 0.05 -0.04 2.03 2.16 1b4tA1 PRO 142 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1b4tA1 PRO 142 HD2 0.06 0.12 0.17 -0.04 3.68 4.00 1b4tA1 PRO 142 HD3 0.05 0.08 0.18 -0.04 3.65 3.91 1b4tA1 ARG 143 H 0.03 0.10 0.05 -0.55 8.46 8.09 1b4tA1 ARG 143 HA -0.14 0.36 0.92 -0.75 4.34 4.73 1b4tA1 ARG 143 HB2 -0.01 -0.14 0.15 -0.04 1.90 1.86 1b4tA1 ARG 143 HB3 -0.09 0.11 0.03 -0.04 1.80 1.81 1b4tA1 ARG 143 HG2 -0.18 0.08 -0.17 -0.04 1.67 1.36 1b4tA1 ARG 143 HG3 0.05 -0.10 -0.13 -0.04 1.67 1.45 1b4tA1 ARG 143 HD2 0.03 -0.13 -0.21 -0.04 3.22 2.87 1b4tA1 ARG 143 HD3 0.00 0.08 -0.08 -0.04 3.22 3.18 1b4tA1 PRO 144 HA 0.01 -0.02 0.49 -0.51 4.44 4.41 1b4tA1 PRO 144 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.14 1b4tA1 PRO 144 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1b4tA1 PRO 144 HG2 -0.00 0.07 -0.17 -0.04 2.03 1.89 1b4tA1 PRO 144 HG3 0.02 0.07 -0.21 -0.04 2.03 1.86 1b4tA1 PRO 144 HD2 -0.02 0.31 0.21 -0.04 3.68 4.15 1b4tA1 PRO 144 HD3 0.02 -0.03 -0.27 -0.04 3.65 3.33 1b4tA1 ALA 145 H -0.02 0.37 -0.11 -0.55 8.40 8.09 1b4tA1 ALA 145 HA 0.01 0.27 0.60 -0.75 4.34 4.46 1b4tA1 ALA 145 HB3 0.02 -0.01 -0.39 -0.04 1.41 0.99 1b4tA1 CYS 146 H 0.02 0.50 0.36 -0.55 8.50 8.83 1b4tA1 CYS 146 HA 0.02 0.26 0.63 -0.75 4.58 4.74 1b4tA1 CYS 146 HB2 0.01 0.02 0.07 -0.04 2.97 3.03 1b4tA1 CYS 146 HB3 -0.00 0.06 0.03 -0.04 2.97 3.02 1b4tA1 GLY 147 H 0.03 0.48 0.29 -0.55 8.43 8.68 1b4tA1 GLY 147 HA2 0.03 0.09 0.67 -0.51 4.01 4.29 1b4tA1 GLY 147 HA3 0.04 0.11 0.16 -0.51 4.01 3.81 1b4tA1 VAL 148 H 0.02 0.13 0.18 -0.55 8.24 8.01 1b4tA1 VAL 148 HA -0.01 0.26 0.73 -0.75 4.13 4.35 1b4tA1 VAL 148 HB 0.00 -0.06 0.09 -0.04 2.12 2.10 1b4tA1 VAL 148 HG13 -0.02 0.04 -0.08 -0.04 0.97 0.86 1b4tA1 VAL 148 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 1b4tA1 ILE 149 H -0.05 0.78 0.30 -0.55 8.25 8.73 1b4tA1 ILE 149 HA 0.02 0.12 0.51 -0.75 4.18 4.07 1b4tA1 ILE 149 HB -0.18 -0.01 0.22 -0.04 1.89 1.87 1b4tA1 ILE 149 HG12 -0.01 -0.06 -0.20 -0.04 1.49 1.18 1b4tA1 ILE 149 HG13 -0.08 0.12 -0.13 -0.04 1.21 1.08 1b4tA1 ILE 149 HG23 -0.34 -0.03 -0.28 -0.04 0.93 0.24 1b4tA1 ILE 149 HD13 -0.41 0.04 -0.23 -0.04 0.88 0.23 1b4tA1 GLY 150 H 0.02 0.80 0.44 -0.55 8.43 9.14 1b4tA1 GLY 150 HA2 -0.02 0.12 0.99 -0.51 4.01 4.59 1b4tA1 GLY 150 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 1b4tA1 LEU 151 H -0.01 0.10 0.22 -0.55 8.37 8.14 1b4tA1 LEU 151 HA 0.00 0.20 0.83 -0.75 4.35 4.62 1b4tA1 LEU 151 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.68 1b4tA1 LEU 151 HB3 -0.00 0.09 0.07 -0.04 1.64 1.76 1b4tA1 LEU 151 HG -0.02 -0.07 0.04 -0.04 1.64 1.55 1b4tA1 LEU 151 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 1b4tA1 LEU 151 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 1b4tA1 THR 152 H 0.02 0.68 0.38 -0.55 8.28 8.80 1b4tA1 THR 152 HA 0.01 0.13 0.68 -0.75 4.39 4.46 1b4tA1 THR 152 HB 0.02 0.07 -0.28 -0.04 4.32 4.10 1b4tA1 THR 152 HG23 0.03 0.00 -0.29 -0.04 1.22 0.92 1b4tA1 ASN 153 H 0.01 0.12 0.04 -0.55 8.53 8.16 1b4tA1 ASN 153 HA 0.01 0.18 0.53 -0.75 4.76 4.73 1b4tA1 ASN 153 HB2 0.01 0.03 0.07 -0.04 2.88 2.94 1b4tA1 ASN 153 HB3 0.01 0.03 0.06 -0.04 2.79 2.84 1b4tA1 ASN 153 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1b4tA1 ASN 153 HD22 0.01 0.02 0.02 -0.04 7.74 7.75