============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 6.573 124.832 162.379 -99.200 -91.000 TRP 64 1.040 10.387 116.141 175.861 -99.200 -91.000 TRP6 64 1.020 12.627 116.302 175.165 -99.200 -91.000 PHE 81 1.000 28.641 100.366 162.662 -99.200 -91.000 PHE 104 1.000 19.872 109.406 149.368 -99.200 -91.000 PHE 116 1.000 36.499 107.215 160.931 -99.200 -91.000 HIS 155 0.900 8.057 124.265 152.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uuyA1 GLY 3 HA2 -0.03 -0.10 0.13 -0.51 4.01 3.50 1uuyA1 GLY 3 HA3 -0.03 -0.00 0.13 -0.51 4.01 3.60 1uuyA1 PRO 4 HA -0.05 0.05 0.39 -0.51 4.44 4.31 1uuyA1 PRO 4 HB2 -0.02 0.11 0.01 -0.04 2.28 2.34 1uuyA1 PRO 4 HB3 -0.02 -0.06 -0.07 -0.04 2.02 1.82 1uuyA1 PRO 4 HG2 -0.03 0.01 -0.36 -0.04 2.03 1.61 1uuyA1 PRO 4 HG3 -0.03 -0.01 0.01 -0.04 2.03 1.96 1uuyA1 PRO 4 HD2 -0.04 0.11 0.08 -0.04 3.68 3.79 1uuyA1 PRO 4 HD3 -0.03 0.06 0.08 -0.04 3.65 3.72 1uuyA1 GLU 5 H -0.12 0.17 0.23 -0.55 8.60 8.33 1uuyA1 GLU 5 HA -0.24 0.04 0.52 -0.75 4.29 3.85 1uuyA1 GLU 5 HB2 -0.24 -0.08 0.23 -0.04 2.09 1.96 1uuyA1 GLU 5 HB3 -0.40 0.11 0.15 -0.04 1.99 1.81 1uuyA1 GLU 5 HG2 -0.64 0.10 0.03 -0.04 2.34 1.78 1uuyA1 GLU 5 HG3 -1.32 -0.02 -0.15 -0.04 2.34 0.81 1uuyA1 TYR 6 H -0.08 0.44 -0.00 -0.55 8.29 8.10 1uuyA1 TYR 6 HA -0.02 0.23 0.90 -0.75 4.56 4.91 1uuyA1 TYR 6 HB2 -0.02 -0.13 -0.10 -0.04 3.06 2.77 1uuyA1 TYR 6 HB3 -0.02 -0.03 -0.13 -0.04 2.98 2.76 1uuyA1 TYR 6 HD2 -0.01 -0.02 -0.24 -0.04 7.15 6.84 1uuyA1 TYR 6 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 1uuyA1 LYS 7 H 0.06 0.27 0.15 -0.55 8.42 8.34 1uuyA1 LYS 7 HA -0.02 0.17 0.80 -0.75 4.32 4.51 1uuyA1 LYS 7 HB2 -0.03 0.01 0.27 -0.04 1.87 2.08 1uuyA1 LYS 7 HB3 -0.09 -0.04 0.04 -0.04 1.79 1.66 1uuyA1 LYS 7 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.34 1uuyA1 LYS 7 HG3 -0.03 0.08 -0.08 -0.04 1.46 1.39 1uuyA1 LYS 7 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1uuyA1 LYS 7 HD3 -0.03 0.17 0.04 -0.04 1.68 1.82 1uuyA1 LYS 7 HE2 -0.08 -0.04 -0.16 -0.04 2.99 2.67 1uuyA1 LYS 7 HE3 -0.08 -0.12 -0.03 -0.04 2.99 2.71 1uuyA1 VAL 8 H -0.05 0.65 0.45 -0.55 8.24 8.74 1uuyA1 VAL 8 HA -0.06 0.31 1.06 -0.75 4.13 4.69 1uuyA1 VAL 8 HB -0.04 -0.10 -0.15 -0.04 2.12 1.80 1uuyA1 VAL 8 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1uuyA1 VAL 8 HG23 0.01 0.03 -0.23 -0.04 0.95 0.71 1uuyA1 ALA 9 H -0.15 0.72 0.46 -0.55 8.40 8.88 1uuyA1 ALA 9 HA -0.35 0.27 1.00 -0.75 4.34 4.51 1uuyA1 ALA 9 HB3 -1.20 -0.00 -0.01 -0.04 1.41 0.15 1uuyA1 ILE 10 H -0.08 0.57 0.39 -0.55 8.25 8.57 1uuyA1 ILE 10 HA 0.11 0.31 1.08 -0.75 4.18 4.93 1uuyA1 ILE 10 HB 0.06 -0.06 0.19 -0.04 1.89 2.04 1uuyA1 ILE 10 HG12 -0.02 0.02 -0.16 -0.04 1.49 1.30 1uuyA1 ILE 10 HG13 0.01 -0.04 -0.12 -0.04 1.21 1.03 1uuyA1 ILE 10 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 1uuyA1 ILE 10 HD13 0.02 0.03 -0.23 -0.04 0.88 0.66 1uuyA1 LEU 11 H 0.21 0.74 0.33 -0.55 8.37 9.10 1uuyA1 LEU 11 HA 0.22 0.21 0.92 -0.75 4.35 4.94 1uuyA1 LEU 11 HB2 0.20 0.04 -0.12 -0.04 1.64 1.73 1uuyA1 LEU 11 HB3 0.11 -0.05 0.13 -0.04 1.64 1.78 1uuyA1 LEU 11 HG -0.01 -0.03 -0.42 -0.04 1.64 1.13 1uuyA1 LEU 11 HD13 -0.23 0.03 -0.21 -0.04 0.93 0.48 1uuyA1 LEU 11 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.59 1uuyA1 THR 12 H 0.08 0.68 0.38 -0.55 8.28 8.87 1uuyA1 THR 12 HA 0.04 0.09 0.91 -0.75 4.39 4.68 1uuyA1 THR 12 HB 0.04 0.06 0.26 -0.04 4.32 4.64 1uuyA1 THR 12 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.08 1uuyA1 VAL 13 H 0.02 0.77 0.33 -0.55 8.24 8.82 1uuyA1 VAL 13 HA -0.00 0.27 0.85 -0.75 4.13 4.49 1uuyA1 VAL 13 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 1uuyA1 VAL 13 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 1uuyA1 VAL 13 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.73 1uuyA1 SER 14 H -0.00 0.81 0.17 -0.55 8.46 8.90 1uuyA1 SER 14 HA 0.01 0.03 0.63 -0.75 4.49 4.40 1uuyA1 SER 14 HB2 0.01 0.20 -0.14 -0.04 3.95 3.98 1uuyA1 SER 14 HB3 0.01 0.04 -0.07 -0.04 3.93 3.87 1uuyA1 ASP 15 H 0.00 0.20 0.17 -0.55 8.40 8.22 1uuyA1 ASP 15 HA -0.00 0.08 0.56 -0.75 4.63 4.52 1uuyA1 ASP 15 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 1uuyA1 ASP 15 HB3 -0.00 0.14 0.01 -0.04 2.70 2.80 1uuyA1 THR 16 H 0.00 0.04 -0.15 -0.55 8.28 7.63 1uuyA1 THR 16 HA 0.00 0.14 0.26 -0.75 4.39 4.04 1uuyA1 THR 16 HB 0.01 -0.10 0.04 -0.04 4.32 4.23 1uuyA1 THR 16 HG23 0.01 0.04 -0.27 -0.04 1.22 0.95 1uuyA1 VAL 17 H 0.01 0.00 -0.22 -0.55 8.24 7.48 1uuyA1 VAL 17 HA 0.01 0.30 0.41 -0.75 4.13 4.09 1uuyA1 VAL 17 HB 0.01 0.01 -0.02 -0.04 2.12 2.07 1uuyA1 VAL 17 HG13 0.02 0.02 -0.12 -0.04 0.97 0.84 1uuyA1 VAL 17 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1uuyA1 SER 18 H 0.00 0.44 -0.26 -0.55 8.46 8.10 1uuyA1 SER 18 HA 0.00 0.07 0.25 -0.75 4.49 4.05 1uuyA1 SER 18 HB2 -0.00 -0.01 -0.32 -0.04 3.95 3.58 1uuyA1 SER 18 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.91 1uuyA1 ALA 19 H 0.00 0.38 -0.29 -0.55 8.40 7.95 1uuyA1 ALA 19 HA -0.00 0.09 0.48 -0.75 4.34 4.16 1uuyA1 ALA 19 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1uuyA1 GLY 20 H 0.00 0.37 -0.49 -0.55 8.43 7.78 1uuyA1 GLY 20 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 1uuyA1 GLY 20 HA3 0.00 0.08 0.50 -0.51 4.01 4.08 1uuyA1 ALA 21 H 0.00 0.38 -0.07 -0.55 8.40 8.17 1uuyA1 ALA 21 HA 0.00 0.17 0.66 -0.75 4.34 4.42 1uuyA1 ALA 21 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 1uuyA1 GLY 22 H 0.01 0.28 -0.14 -0.55 8.43 8.03 1uuyA1 GLY 22 HA2 0.01 0.12 0.23 -0.51 4.01 3.86 1uuyA1 GLY 22 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1uuyA1 PRO 23 HA 0.01 0.15 0.59 -0.51 4.44 4.67 1uuyA1 PRO 23 HB2 0.01 0.08 -0.10 -0.04 2.28 2.23 1uuyA1 PRO 23 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 1uuyA1 PRO 23 HG2 0.01 -0.05 -0.11 -0.04 2.03 1.84 1uuyA1 PRO 23 HG3 0.01 0.08 -0.00 -0.04 2.03 2.08 1uuyA1 PRO 23 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 1uuyA1 PRO 23 HD3 0.01 0.19 0.11 -0.04 3.65 3.91 1uuyA1 ASP 24 H 0.02 0.22 0.13 -0.55 8.40 8.22 1uuyA1 ASP 24 HA 0.02 0.03 0.78 -0.75 4.63 4.71 1uuyA1 ASP 24 HB2 0.02 0.09 0.10 -0.04 2.71 2.88 1uuyA1 ASP 24 HB3 0.02 0.08 0.18 -0.04 2.70 2.95 1uuyA1 ARG 25 H 0.02 0.17 0.18 -0.55 8.46 8.27 1uuyA1 ARG 25 HA 0.01 0.26 0.87 -0.75 4.34 4.73 1uuyA1 ARG 25 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1uuyA1 ARG 25 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 1uuyA1 ARG 25 HG2 0.01 0.06 -0.11 -0.04 1.67 1.59 1uuyA1 ARG 25 HG3 0.01 0.04 -0.22 -0.04 1.67 1.47 1uuyA1 ARG 25 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 1uuyA1 ARG 25 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 1uuyA1 SER 26 H 0.02 -0.01 0.10 -0.55 8.46 8.03 1uuyA1 SER 26 HA 0.02 0.17 0.60 -0.75 4.49 4.53 1uuyA1 SER 26 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 1uuyA1 SER 26 HB3 0.02 0.06 -0.05 -0.04 3.93 3.92 1uuyA1 GLY 27 H 0.03 0.00 -0.05 -0.55 8.43 7.87 1uuyA1 GLY 27 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 1uuyA1 GLY 27 HA3 0.03 0.09 0.21 -0.51 4.01 3.84 1uuyA1 PRO 28 HA 0.01 0.08 0.47 -0.51 4.44 4.49 1uuyA1 PRO 28 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1uuyA1 PRO 28 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1uuyA1 PRO 28 HG2 0.01 0.13 -0.08 -0.04 2.03 2.05 1uuyA1 PRO 28 HG3 0.01 0.16 0.04 -0.04 2.03 2.20 1uuyA1 PRO 28 HD2 0.02 -0.19 -0.64 -0.04 3.68 2.82 1uuyA1 PRO 28 HD3 0.02 0.14 -0.06 -0.04 3.65 3.71 1uuyA1 ARG 29 H 0.02 0.26 -0.38 -0.55 8.46 7.80 1uuyA1 ARG 29 HA 0.01 0.06 0.49 -0.75 4.34 4.15 1uuyA1 ARG 29 HB2 0.01 0.11 0.22 -0.04 1.90 2.20 1uuyA1 ARG 29 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 1uuyA1 ARG 29 HG2 0.01 0.28 0.18 -0.04 1.67 2.11 1uuyA1 ARG 29 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1uuyA1 ARG 29 HD2 0.01 -0.14 -0.21 -0.04 3.22 2.83 1uuyA1 ARG 29 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1uuyA1 ALA 30 H 0.02 0.51 -0.11 -0.55 8.40 8.27 1uuyA1 ALA 30 HA 0.02 0.01 0.35 -0.75 4.34 3.97 1uuyA1 ALA 30 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 1uuyA1 VAL 31 H 0.01 0.52 -0.13 -0.55 8.24 8.10 1uuyA1 VAL 31 HA 0.00 0.01 0.40 -0.75 4.13 3.79 1uuyA1 VAL 31 HB 0.01 0.08 0.13 -0.04 2.12 2.30 1uuyA1 VAL 31 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.83 1uuyA1 VAL 31 HG23 0.01 0.05 -0.02 -0.04 0.95 0.95 1uuyA1 SER 32 H 0.01 0.52 -0.22 -0.55 8.46 8.22 1uuyA1 SER 32 HA 0.00 0.01 0.37 -0.75 4.49 4.12 1uuyA1 SER 32 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 1uuyA1 SER 32 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1uuyA1 VAL 33 H 0.01 0.52 -0.19 -0.55 8.24 8.02 1uuyA1 VAL 33 HA 0.01 0.04 0.35 -0.75 4.13 3.77 1uuyA1 VAL 33 HB 0.01 0.00 0.07 -0.04 2.12 2.16 1uuyA1 VAL 33 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1uuyA1 VAL 33 HG23 0.01 -0.05 -0.02 -0.04 0.95 0.85 1uuyA1 VAL 34 H 0.01 0.53 -0.18 -0.55 8.24 8.06 1uuyA1 VAL 34 HA 0.01 0.04 0.31 -0.75 4.13 3.73 1uuyA1 VAL 34 HB 0.00 0.06 0.10 -0.04 2.12 2.24 1uuyA1 VAL 34 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.64 1uuyA1 VAL 34 HG23 0.00 0.03 -0.06 -0.04 0.95 0.87 1uuyA1 ASP 35 H 0.00 0.66 -0.05 -0.55 8.40 8.47 1uuyA1 ASP 35 HA 0.00 0.03 0.38 -0.75 4.63 4.30 1uuyA1 ASP 35 HB2 0.00 -0.03 0.12 -0.04 2.71 2.75 1uuyA1 ASP 35 HB3 0.00 0.08 0.15 -0.04 2.70 2.90 1uuyA1 SER 36 H 0.01 0.54 -0.20 -0.55 8.46 8.26 1uuyA1 SER 36 HA 0.01 0.03 0.45 -0.75 4.49 4.22 1uuyA1 SER 36 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 1uuyA1 SER 36 HB3 0.01 -0.00 0.12 -0.04 3.93 4.02 1uuyA1 SER 37 H 0.01 0.39 -0.55 -0.55 8.46 7.77 1uuyA1 SER 37 HA 0.01 0.08 0.81 -0.75 4.49 4.64 1uuyA1 SER 37 HB2 0.01 0.10 0.08 -0.04 3.95 4.10 1uuyA1 SER 37 HB3 0.01 -0.12 0.13 -0.04 3.93 3.92 1uuyA1 SER 38 H 0.01 0.44 -0.22 -0.55 8.46 8.15 1uuyA1 SER 38 HA 0.03 0.06 0.23 -0.75 4.49 4.06 1uuyA1 SER 38 HB2 0.02 -0.01 0.14 -0.04 3.95 4.06 1uuyA1 SER 38 HB3 0.01 0.11 0.26 -0.04 3.93 4.27 1uuyA1 GLU 39 H 0.02 0.17 -0.12 -0.55 8.60 8.12 1uuyA1 GLU 39 HA 0.03 0.07 0.54 -0.75 4.29 4.18 1uuyA1 GLU 39 HB2 0.01 0.02 0.09 -0.04 2.09 2.18 1uuyA1 GLU 39 HB3 0.02 0.02 0.03 -0.04 1.99 2.01 1uuyA1 GLU 39 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 1uuyA1 GLU 39 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1uuyA1 LYS 40 H 0.02 0.12 -0.17 -0.55 8.42 7.84 1uuyA1 LYS 40 HA 0.03 0.06 0.44 -0.75 4.32 4.09 1uuyA1 LYS 40 HB2 0.02 0.12 0.09 -0.04 1.87 2.06 1uuyA1 LYS 40 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1uuyA1 LYS 40 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1uuyA1 LYS 40 HG3 0.02 -0.07 0.06 -0.04 1.46 1.42 1uuyA1 LYS 40 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1uuyA1 LYS 40 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1uuyA1 LYS 40 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1uuyA1 LYS 40 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1uuyA1 LEU 41 H 0.04 0.29 -0.51 -0.55 8.37 7.64 1uuyA1 LEU 41 HA 0.03 0.05 0.60 -0.75 4.35 4.28 1uuyA1 LEU 41 HB2 0.05 0.05 0.04 -0.04 1.64 1.74 1uuyA1 LEU 41 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1uuyA1 LEU 41 HG 0.02 0.06 -0.10 -0.04 1.64 1.58 1uuyA1 LEU 41 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 1uuyA1 LEU 41 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1uuyA1 GLY 42 H 0.08 0.38 -0.33 -0.55 8.43 8.02 1uuyA1 GLY 42 HA2 0.10 0.03 0.28 -0.51 4.01 3.91 1uuyA1 GLY 42 HA3 0.27 0.12 0.57 -0.51 4.01 4.47 1uuyA1 GLY 43 H 0.09 0.45 0.14 -0.55 8.43 8.56 1uuyA1 GLY 43 HA2 0.02 -0.02 0.26 -0.51 4.01 3.75 1uuyA1 GLY 43 HA3 -0.02 0.12 0.86 -0.51 4.01 4.46 1uuyA1 ALA 44 H 0.08 0.26 0.18 -0.55 8.40 8.37 1uuyA1 ALA 44 HA 0.11 0.29 0.87 -0.75 4.34 4.86 1uuyA1 ALA 44 HB3 0.09 0.01 -0.07 -0.04 1.41 1.40 1uuyA1 LYS 45 H 0.02 0.64 0.32 -0.55 8.42 8.85 1uuyA1 LYS 45 HA -0.00 0.07 0.66 -0.75 4.32 4.30 1uuyA1 LYS 45 HB2 -0.01 0.04 -0.17 -0.04 1.87 1.70 1uuyA1 LYS 45 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1uuyA1 LYS 45 HG2 -0.03 0.06 -0.40 -0.04 1.46 1.05 1uuyA1 LYS 45 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1uuyA1 LYS 45 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.56 1uuyA1 LYS 45 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.54 1uuyA1 LYS 45 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1uuyA1 LYS 45 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.90 1uuyA1 VAL 46 H -0.02 0.13 0.09 -0.55 8.24 7.90 1uuyA1 VAL 46 HA -0.06 0.22 0.83 -0.75 4.13 4.36 1uuyA1 VAL 46 HB -0.02 -0.01 0.15 -0.04 2.12 2.19 1uuyA1 VAL 46 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.70 1uuyA1 VAL 46 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 1uuyA1 VAL 47 H -0.12 0.60 0.44 -0.55 8.24 8.61 1uuyA1 VAL 47 HA -0.06 0.16 0.84 -0.75 4.13 4.32 1uuyA1 VAL 47 HB -0.08 -0.01 0.13 -0.04 2.12 2.12 1uuyA1 VAL 47 HG13 -0.06 0.05 -0.03 -0.04 0.97 0.89 1uuyA1 VAL 47 HG23 -0.16 0.03 -0.03 -0.04 0.95 0.75 1uuyA1 ALA 48 H -0.17 0.25 0.20 -0.55 8.40 8.14 1uuyA1 ALA 48 HA -0.07 0.11 0.78 -0.75 4.34 4.42 1uuyA1 ALA 48 HB3 -0.31 0.03 -0.09 -0.04 1.41 1.00 1uuyA1 THR 49 H 0.04 0.27 0.23 -0.55 8.28 8.27 1uuyA1 THR 49 HA 0.15 0.25 0.87 -0.75 4.39 4.91 1uuyA1 THR 49 HB 0.10 0.01 0.20 -0.04 4.32 4.59 1uuyA1 THR 49 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 1uuyA1 ALA 50 H 0.30 0.56 0.44 -0.55 8.40 9.16 1uuyA1 ALA 50 HA 0.13 0.12 0.51 -0.75 4.34 4.34 1uuyA1 ALA 50 HB3 0.14 0.04 -0.02 -0.04 1.41 1.52 1uuyA1 VAL 51 H 0.03 0.31 0.22 -0.55 8.24 8.24 1uuyA1 VAL 51 HA 0.02 0.30 1.05 -0.75 4.13 4.74 1uuyA1 VAL 51 HB 0.02 0.05 0.07 -0.04 2.12 2.21 1uuyA1 VAL 51 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1uuyA1 VAL 51 HG23 0.04 -0.02 -0.13 -0.04 0.95 0.79 1uuyA1 VAL 52 H -0.02 0.60 0.37 -0.55 8.24 8.65 1uuyA1 VAL 52 HA -0.04 0.22 0.82 -0.75 4.13 4.38 1uuyA1 VAL 52 HB -0.06 0.00 0.01 -0.04 2.12 2.03 1uuyA1 VAL 52 HG13 -0.12 0.02 -0.21 -0.04 0.97 0.61 1uuyA1 VAL 52 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.71 1uuyA1 PRO 53 HA -0.01 0.02 0.25 -0.51 4.44 4.19 1uuyA1 PRO 53 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.18 1uuyA1 PRO 53 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 1uuyA1 PRO 53 HG2 -0.02 -0.04 -0.05 -0.04 2.03 1.88 1uuyA1 PRO 53 HG3 -0.02 0.13 0.02 -0.04 2.03 2.12 1uuyA1 PRO 53 HD2 -0.04 0.10 0.20 -0.04 3.68 3.90 1uuyA1 PRO 53 HD3 -0.02 0.24 0.13 -0.04 3.65 3.96 1uuyA1 ASP 54 H -0.01 0.07 0.03 -0.55 8.40 7.94 1uuyA1 ASP 54 HA -0.01 0.09 0.47 -0.75 4.63 4.42 1uuyA1 ASP 54 HB2 -0.00 -0.03 0.27 -0.04 2.71 2.90 1uuyA1 ASP 54 HB3 -0.00 0.44 0.29 -0.04 2.70 3.38 1uuyA1 GLU 55 H -0.02 0.55 -0.02 -0.55 8.60 8.57 1uuyA1 GLU 55 HA -0.02 0.18 0.78 -0.75 4.29 4.49 1uuyA1 GLU 55 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.00 1uuyA1 GLU 55 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 1uuyA1 GLU 55 HG2 -0.01 0.11 -0.08 -0.04 2.34 2.31 1uuyA1 GLU 55 HG3 -0.02 -0.14 -0.61 -0.04 2.34 1.54 1uuyA1 VAL 56 H -0.02 0.26 0.09 -0.55 8.24 8.02 1uuyA1 VAL 56 HA -0.02 0.06 0.25 -0.75 4.13 3.66 1uuyA1 VAL 56 HB -0.02 -0.00 0.12 -0.04 2.12 2.18 1uuyA1 VAL 56 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 1uuyA1 VAL 56 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1uuyA1 GLU 57 H -0.02 0.10 -0.14 -0.55 8.60 7.99 1uuyA1 GLU 57 HA -0.03 0.13 0.34 -0.75 4.29 3.98 1uuyA1 GLU 57 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 1uuyA1 GLU 57 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.91 1uuyA1 GLU 57 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 1uuyA1 GLU 57 HG3 -0.02 0.06 0.00 -0.04 2.34 2.34 1uuyA1 ARG 58 H -0.04 0.07 -0.30 -0.55 8.46 7.64 1uuyA1 ARG 58 HA -0.06 0.09 0.39 -0.75 4.34 4.01 1uuyA1 ARG 58 HB2 -0.04 0.05 0.10 -0.04 1.90 1.97 1uuyA1 ARG 58 HB3 -0.06 0.02 -0.02 -0.04 1.80 1.70 1uuyA1 ARG 58 HG2 -0.03 0.00 -0.01 -0.04 1.67 1.59 1uuyA1 ARG 58 HG3 -0.04 0.00 0.02 -0.04 1.67 1.61 1uuyA1 ARG 58 HD2 -0.05 -0.00 0.00 -0.04 3.22 3.13 1uuyA1 ARG 58 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.13 1uuyA1 ILE 59 H -0.05 0.44 -0.11 -0.55 8.25 7.99 1uuyA1 ILE 59 HA -0.10 0.03 0.38 -0.75 4.18 3.74 1uuyA1 ILE 59 HB -0.04 0.06 0.08 -0.04 1.89 1.95 1uuyA1 ILE 59 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.33 1uuyA1 ILE 59 HG13 -0.04 0.07 0.03 -0.04 1.21 1.23 1uuyA1 ILE 59 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 1uuyA1 ILE 59 HD13 -0.02 -0.04 -0.21 -0.04 0.88 0.56 1uuyA1 LYS 60 H -0.05 0.64 -0.05 -0.55 8.42 8.42 1uuyA1 LYS 60 HA -0.04 0.05 0.34 -0.75 4.32 3.92 1uuyA1 LYS 60 HB2 -0.03 0.04 0.13 -0.04 1.87 1.96 1uuyA1 LYS 60 HB3 -0.03 0.01 -0.07 -0.04 1.79 1.66 1uuyA1 LYS 60 HG2 -0.02 0.17 0.06 -0.04 1.46 1.63 1uuyA1 LYS 60 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.47 1uuyA1 LYS 60 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1uuyA1 LYS 60 HD3 -0.02 -0.11 -0.11 -0.04 1.68 1.40 1uuyA1 LYS 60 HE2 -0.02 0.05 -0.09 -0.04 2.99 2.89 1uuyA1 LYS 60 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1uuyA1 ASP 61 H -0.07 0.50 -0.28 -0.55 8.40 8.01 1uuyA1 ASP 61 HA -0.06 0.03 0.30 -0.75 4.63 4.14 1uuyA1 ASP 61 HB2 -0.08 0.08 0.16 -0.04 2.71 2.83 1uuyA1 ASP 61 HB3 -0.08 -0.04 -0.02 -0.04 2.70 2.53 1uuyA1 ILE 62 H -0.18 0.45 -0.20 -0.55 8.25 7.77 1uuyA1 ILE 62 HA -0.38 0.03 0.45 -0.75 4.18 3.53 1uuyA1 ILE 62 HB -0.38 0.02 0.05 -0.04 1.89 1.53 1uuyA1 ILE 62 HG12 -1.72 -0.01 -0.20 -0.04 1.49 -0.48 1uuyA1 ILE 62 HG13 -1.57 -0.05 0.00 -0.04 1.21 -0.45 1uuyA1 ILE 62 HG23 -0.34 0.03 0.00 -0.04 0.93 0.58 1uuyA1 ILE 62 HD13 -0.64 -0.00 -0.10 -0.04 0.88 0.10 1uuyA1 LEU 63 H -0.15 0.57 -0.15 -0.55 8.37 8.10 1uuyA1 LEU 63 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 1uuyA1 LEU 63 HB2 -0.03 0.11 0.05 -0.04 1.64 1.73 1uuyA1 LEU 63 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.54 1uuyA1 LEU 63 HG -0.07 0.17 -0.04 -0.04 1.64 1.66 1uuyA1 LEU 63 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 1uuyA1 LEU 63 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.72 1uuyA1 GLN 64 H -0.05 0.60 -0.23 -0.55 8.47 8.25 1uuyA1 GLN 64 HA 0.02 0.07 0.39 -0.75 4.36 4.08 1uuyA1 GLN 64 HB2 -0.02 0.07 0.10 -0.04 2.15 2.26 1uuyA1 GLN 64 HB3 0.00 -0.05 -0.04 -0.04 2.02 1.90 1uuyA1 GLN 64 HG2 0.00 0.01 -0.01 -0.04 2.40 2.37 1uuyA1 GLN 64 HG3 -0.01 0.07 0.02 -0.04 2.39 2.43 1uuyA1 GLN 64 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.79 1uuyA1 GLN 64 HE22 -0.00 0.07 -0.07 -0.04 7.69 7.65 1uuyA1 LYS 65 H -0.05 0.59 -0.09 -0.55 8.42 8.30 1uuyA1 LYS 65 HA 0.04 0.02 0.47 -0.75 4.32 4.09 1uuyA1 LYS 65 HB2 -0.04 0.07 0.13 -0.04 1.87 1.99 1uuyA1 LYS 65 HB3 -0.10 0.03 0.14 -0.04 1.79 1.82 1uuyA1 LYS 65 HG2 0.14 -0.05 -0.16 -0.04 1.46 1.36 1uuyA1 LYS 65 HG3 0.05 -0.01 0.04 -0.04 1.46 1.49 1uuyA1 LYS 65 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1uuyA1 LYS 65 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 1uuyA1 LYS 65 HE2 0.09 0.00 -0.06 -0.04 2.99 2.99 1uuyA1 LYS 65 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 1uuyA1 TRP 66 H 0.13 0.70 -0.12 -0.55 7.97 8.13 1uuyA1 TRP 66 HA 0.01 -0.04 0.35 -0.75 4.62 4.19 1uuyA1 TRP 66 HB2 0.01 0.14 0.05 -0.04 3.23 3.38 1uuyA1 TRP 66 HB3 0.01 -0.03 -0.10 -0.04 3.23 3.07 1uuyA1 TRP 66 HD1 0.01 -0.04 -0.14 -0.04 7.22 7.01 1uuyA1 TRP 66 HE1 0.01 0.01 -0.10 -0.04 10.20 10.07 1uuyA1 TRP 66 HE3 0.01 0.04 -0.20 -0.04 7.59 7.39 1uuyA1 TRP 66 HZ2 0.01 0.04 -0.32 -0.04 7.44 7.12 1uuyA1 TRP 66 HZ3 0.01 -0.05 -0.48 -0.04 7.13 6.58 1uuyA1 TRP 66 HH2 0.01 0.04 -0.35 -0.04 7.19 6.84 1uuyA1 SER 67 H 0.17 0.40 -0.36 -0.55 8.46 8.12 1uuyA1 SER 67 HA 0.10 0.14 0.46 -0.75 4.49 4.44 1uuyA1 SER 67 HB2 0.07 0.02 0.10 -0.04 3.95 4.10 1uuyA1 SER 67 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 1uuyA1 ASP 68 H 0.08 0.58 0.01 -0.55 8.40 8.52 1uuyA1 ASP 68 HA 0.04 0.10 0.39 -0.75 4.63 4.41 1uuyA1 ASP 68 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 1uuyA1 ASP 68 HB3 0.03 -0.06 0.00 -0.04 2.70 2.63 1uuyA1 VAL 69 H 0.08 0.46 0.05 -0.55 8.24 8.29 1uuyA1 VAL 69 HA 0.04 0.18 0.92 -0.75 4.13 4.52 1uuyA1 VAL 69 HB 0.08 0.07 0.19 -0.04 2.12 2.42 1uuyA1 VAL 69 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 1uuyA1 VAL 69 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.86 1uuyA1 ASP 70 H 0.13 0.40 0.12 -0.55 8.40 8.51 1uuyA1 ASP 70 HA 0.05 0.12 0.38 -0.75 4.63 4.42 1uuyA1 ASP 70 HB2 0.15 -0.00 0.06 -0.04 2.71 2.88 1uuyA1 ASP 70 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1uuyA1 GLU 71 H 0.06 0.09 -0.45 -0.55 8.60 7.75 1uuyA1 GLU 71 HA 0.03 0.13 0.20 -0.75 4.29 3.89 1uuyA1 GLU 71 HB2 -0.00 0.05 0.08 -0.04 2.09 2.19 1uuyA1 GLU 71 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1uuyA1 GLU 71 HG2 0.02 0.06 -0.25 -0.04 2.34 2.13 1uuyA1 GLU 71 HG3 0.02 0.02 -0.47 -0.04 2.34 1.86 1uuyA1 MET 72 H 0.01 0.34 -0.15 -0.55 8.47 8.13 1uuyA1 MET 72 HA -0.06 0.03 0.59 -0.75 4.52 4.32 1uuyA1 MET 72 HB2 0.01 -0.02 -0.21 -0.04 2.15 1.89 1uuyA1 MET 72 HB3 -0.11 -0.04 -0.11 -0.04 2.03 1.74 1uuyA1 MET 72 HG2 -0.18 0.06 -0.08 -0.04 2.63 2.39 1uuyA1 MET 72 HG3 -0.56 -0.13 -0.12 -0.04 2.56 1.71 1uuyA1 MET 72 HE3 -0.60 -0.01 -0.12 -0.04 2.10 1.32 1uuyA1 ASP 73 H -0.01 0.50 0.37 -0.55 8.40 8.71 1uuyA1 ASP 73 HA 0.03 0.37 1.02 -0.75 4.63 5.30 1uuyA1 ASP 73 HB2 0.10 -0.08 0.15 -0.04 2.71 2.83 1uuyA1 ASP 73 HB3 0.10 0.01 0.12 -0.04 2.70 2.89 1uuyA1 LEU 74 H -0.01 0.42 0.31 -0.55 8.37 8.54 1uuyA1 LEU 74 HA 0.00 0.30 0.89 -0.75 4.35 4.78 1uuyA1 LEU 74 HB2 -0.04 0.06 -0.12 -0.04 1.64 1.50 1uuyA1 LEU 74 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.54 1uuyA1 LEU 74 HG -0.00 -0.07 -0.37 -0.04 1.64 1.16 1uuyA1 LEU 74 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 1uuyA1 LEU 74 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1uuyA1 ILE 75 H 0.04 0.82 0.31 -0.55 8.25 8.88 1uuyA1 ILE 75 HA 0.06 0.29 1.06 -0.75 4.18 4.84 1uuyA1 ILE 75 HB 0.14 -0.04 0.06 -0.04 1.89 2.01 1uuyA1 ILE 75 HG12 0.24 -0.01 -0.15 -0.04 1.49 1.52 1uuyA1 ILE 75 HG13 0.11 0.01 -0.44 -0.04 1.21 0.85 1uuyA1 ILE 75 HG23 0.34 -0.03 -0.27 -0.04 0.93 0.93 1uuyA1 ILE 75 HD13 0.30 -0.01 -0.19 -0.04 0.88 0.93 1uuyA1 LEU 76 H 0.07 0.53 0.28 -0.55 8.37 8.70 1uuyA1 LEU 76 HA 0.05 0.28 1.03 -0.75 4.35 4.96 1uuyA1 LEU 76 HB2 0.05 -0.10 0.10 -0.04 1.64 1.65 1uuyA1 LEU 76 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 1uuyA1 LEU 76 HG 0.02 0.00 -0.14 -0.04 1.64 1.48 1uuyA1 LEU 76 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1uuyA1 LEU 76 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 1uuyA1 THR 77 H 0.06 0.53 0.25 -0.55 8.28 8.57 1uuyA1 THR 77 HA 0.09 0.25 1.10 -0.75 4.39 5.08 1uuyA1 THR 77 HB 0.04 0.01 0.04 -0.04 4.32 4.37 1uuyA1 THR 77 HG23 0.06 0.01 -0.18 -0.04 1.22 1.07 1uuyA1 LEU 78 H 0.05 0.59 0.35 -0.55 8.37 8.81 1uuyA1 LEU 78 HA 0.03 0.27 0.83 -0.75 4.35 4.73 1uuyA1 LEU 78 HB2 0.04 -0.15 0.13 -0.04 1.64 1.61 1uuyA1 LEU 78 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 1uuyA1 LEU 78 HG 0.05 0.07 -0.35 -0.04 1.64 1.37 1uuyA1 LEU 78 HD13 0.04 -0.03 -0.30 -0.04 0.93 0.60 1uuyA1 LEU 78 HD23 0.04 0.07 -0.30 -0.04 0.89 0.66 1uuyA1 GLY 79 H 0.03 0.52 0.02 -0.55 8.43 8.45 1uuyA1 GLY 79 HA2 0.02 -0.27 0.47 -0.51 4.01 3.72 1uuyA1 GLY 79 HA3 0.02 0.31 0.76 -0.51 4.01 4.58 1uuyA1 GLY 80 H 0.02 0.07 0.24 -0.55 8.43 8.22 1uuyA1 GLY 80 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 1uuyA1 GLY 80 HA3 0.01 0.11 0.49 -0.51 4.01 4.11 1uuyA1 THR 81 H 0.03 -0.07 -0.09 -0.55 8.28 7.60 1uuyA1 THR 81 HA 0.03 0.31 0.82 -0.75 4.39 4.80 1uuyA1 THR 81 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1uuyA1 THR 81 HG23 0.03 0.02 -0.36 -0.04 1.22 0.86 1uuyA1 GLY 82 H 0.05 -0.17 -0.06 -0.55 8.43 7.70 1uuyA1 GLY 82 HA2 0.18 0.51 0.43 -0.51 4.01 4.62 1uuyA1 GLY 82 HA3 0.09 -0.16 0.40 -0.51 4.01 3.83 1uuyA1 PHE 83 H 0.22 0.04 0.18 -0.55 8.34 8.22 1uuyA1 PHE 83 HA -0.02 0.29 0.52 -0.75 4.62 4.64 1uuyA1 PHE 83 HB2 -0.05 -0.09 0.13 -0.04 3.15 3.09 1uuyA1 PHE 83 HB3 -0.04 0.01 0.12 -0.04 3.06 3.11 1uuyA1 PHE 83 HD2 -0.04 -0.06 -0.07 -0.04 7.28 7.08 1uuyA1 PHE 83 HE2 -0.03 0.06 -0.04 -0.04 7.38 7.33 1uuyA1 PHE 83 HZ -0.02 0.06 -0.02 -0.04 7.32 7.30 1uuyA1 THR 84 H 0.08 -0.12 -0.12 -0.55 8.28 7.57 1uuyA1 THR 84 HA 0.04 0.22 0.50 -0.75 4.39 4.40 1uuyA1 THR 84 HB 0.02 0.09 0.14 -0.04 4.32 4.52 1uuyA1 THR 84 HG23 0.02 -0.00 0.04 -0.04 1.22 1.24 1uuyA1 PRO 85 HA -0.01 0.19 0.35 -0.51 4.44 4.46 1uuyA1 PRO 85 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 1uuyA1 PRO 85 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 1uuyA1 PRO 85 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1uuyA1 PRO 85 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 1uuyA1 PRO 85 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 1uuyA1 PRO 85 HD3 0.01 0.20 0.26 -0.04 3.65 4.07 1uuyA1 ARG 86 H 0.00 0.01 -0.35 -0.55 8.46 7.56 1uuyA1 ARG 86 HA -0.00 0.23 0.52 -0.75 4.34 4.33 1uuyA1 ARG 86 HB2 0.00 -0.07 0.02 -0.04 1.90 1.81 1uuyA1 ARG 86 HB3 -0.00 -0.04 0.17 -0.04 1.80 1.90 1uuyA1 ARG 86 HG2 -0.00 -0.00 -0.10 -0.04 1.67 1.52 1uuyA1 ARG 86 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1uuyA1 ARG 86 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 1uuyA1 ARG 86 HD3 -0.00 -0.08 0.06 -0.04 3.22 3.15 1uuyA1 ASP 87 H 0.01 0.52 -0.47 -0.55 8.40 7.92 1uuyA1 ASP 87 HA 0.01 -0.13 0.65 -0.75 4.63 4.40 1uuyA1 ASP 87 HB2 0.02 0.39 -0.08 -0.04 2.71 3.00 1uuyA1 ASP 87 HB3 0.03 0.09 -0.36 -0.04 2.70 2.41 1uuyA1 VAL 88 H -0.00 0.08 0.18 -0.55 8.24 7.94 1uuyA1 VAL 88 HA -0.01 0.27 0.85 -0.75 4.13 4.49 1uuyA1 VAL 88 HB -0.01 -0.08 0.09 -0.04 2.12 2.07 1uuyA1 VAL 88 HG13 -0.01 0.02 -0.31 -0.04 0.97 0.63 1uuyA1 VAL 88 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 1uuyA1 THR 89 H 0.00 0.37 0.13 -0.55 8.28 8.24 1uuyA1 THR 89 HA -0.01 -0.01 0.32 -0.75 4.39 3.94 1uuyA1 THR 89 HB 0.01 0.08 -0.11 -0.04 4.32 4.26 1uuyA1 THR 89 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 1uuyA1 PRO 90 HA 0.01 -0.01 0.39 -0.51 4.44 4.32 1uuyA1 PRO 90 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 1uuyA1 PRO 90 HB3 0.00 0.16 0.00 -0.04 2.02 2.15 1uuyA1 PRO 90 HG2 0.01 0.18 -0.10 -0.04 2.03 2.08 1uuyA1 PRO 90 HG3 0.02 -0.14 -0.23 -0.04 2.03 1.64 1uuyA1 PRO 90 HD2 -0.00 0.16 -0.17 -0.04 3.68 3.63 1uuyA1 PRO 90 HD3 0.01 0.16 0.02 -0.04 3.65 3.81 1uuyA1 GLU 91 H -0.01 0.19 -0.36 -0.55 8.60 7.87 1uuyA1 GLU 91 HA -0.01 0.10 0.35 -0.75 4.29 3.97 1uuyA1 GLU 91 HB2 -0.02 0.06 0.11 -0.04 2.09 2.20 1uuyA1 GLU 91 HB3 -0.02 -0.00 -0.00 -0.04 1.99 1.93 1uuyA1 GLU 91 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 1uuyA1 GLU 91 HG3 -0.02 0.02 -0.01 -0.04 2.34 2.30 1uuyA1 ALA 92 H -0.01 0.44 -0.11 -0.55 8.40 8.17 1uuyA1 ALA 92 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1uuyA1 ALA 92 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1uuyA1 THR 93 H -0.00 0.49 -0.25 -0.55 8.28 7.97 1uuyA1 THR 93 HA 0.00 0.02 0.33 -0.75 4.39 3.99 1uuyA1 THR 93 HB 0.01 0.09 0.06 -0.04 4.32 4.43 1uuyA1 THR 93 HG23 0.02 -0.01 -0.29 -0.04 1.22 0.91 1uuyA1 LYS 94 H -0.00 0.60 -0.14 -0.55 8.42 8.33 1uuyA1 LYS 94 HA 0.01 -0.01 0.34 -0.75 4.32 3.90 1uuyA1 LYS 94 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 1uuyA1 LYS 94 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.73 1uuyA1 LYS 94 HG2 0.00 -0.06 0.00 -0.04 1.46 1.36 1uuyA1 LYS 94 HG3 0.00 0.11 0.06 -0.04 1.46 1.59 1uuyA1 LYS 94 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 1uuyA1 LYS 94 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1uuyA1 LYS 94 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1uuyA1 LYS 94 HE3 -0.00 -0.03 -0.12 -0.04 2.99 2.80 1uuyA1 LYS 95 H -0.00 0.28 -0.43 -0.55 8.42 7.71 1uuyA1 LYS 95 HA -0.00 0.04 0.44 -0.75 4.32 4.05 1uuyA1 LYS 95 HB2 -0.01 0.15 0.12 -0.04 1.87 2.08 1uuyA1 LYS 95 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.68 1uuyA1 LYS 95 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1uuyA1 LYS 95 HG3 -0.01 0.12 0.04 -0.04 1.46 1.57 1uuyA1 LYS 95 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 1uuyA1 LYS 95 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1uuyA1 LYS 95 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1uuyA1 LYS 95 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1uuyA1 VAL 96 H 0.00 0.25 -0.30 -0.55 8.24 7.64 1uuyA1 VAL 96 HA 0.00 0.11 0.46 -0.75 4.13 3.95 1uuyA1 VAL 96 HB 0.01 -0.04 -0.05 -0.04 2.12 2.00 1uuyA1 VAL 96 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1uuyA1 VAL 96 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 1uuyA1 ILE 97 H 0.01 0.38 -0.11 -0.55 8.25 7.98 1uuyA1 ILE 97 HA 0.02 0.03 0.22 -0.75 4.18 3.69 1uuyA1 ILE 97 HB 0.02 -0.12 -0.20 -0.04 1.89 1.54 1uuyA1 ILE 97 HG12 0.01 0.17 -0.02 -0.04 1.49 1.61 1uuyA1 ILE 97 HG13 0.01 0.05 -0.31 -0.04 1.21 0.93 1uuyA1 ILE 97 HG23 0.02 0.01 -0.27 -0.04 0.93 0.65 1uuyA1 ILE 97 HD13 0.01 -0.06 -0.29 -0.04 0.88 0.51 1uuyA1 GLU 98 H 0.01 0.56 0.34 -0.55 8.60 8.96 1uuyA1 GLU 98 HA 0.01 0.19 0.86 -0.75 4.29 4.59 1uuyA1 GLU 98 HB2 0.01 0.08 0.25 -0.04 2.09 2.40 1uuyA1 GLU 98 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 1uuyA1 GLU 98 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1uuyA1 GLU 98 HG3 0.01 0.12 0.01 -0.04 2.34 2.44 1uuyA1 ARG 99 H 0.01 0.30 0.28 -0.55 8.46 8.50 1uuyA1 ARG 99 HA 0.01 0.15 0.91 -0.75 4.34 4.65 1uuyA1 ARG 99 HB2 0.01 -0.03 0.19 -0.04 1.90 2.02 1uuyA1 ARG 99 HB3 0.01 0.05 0.06 -0.04 1.80 1.87 1uuyA1 ARG 99 HG2 0.01 0.08 -0.01 -0.04 1.67 1.70 1uuyA1 ARG 99 HG3 0.01 -0.05 -0.28 -0.04 1.67 1.31 1uuyA1 ARG 99 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1uuyA1 ARG 99 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1uuyA1 GLU 100 H 0.01 0.16 0.14 -0.55 8.60 8.36 1uuyA1 GLU 100 HA 0.01 0.14 0.62 -0.75 4.29 4.31 1uuyA1 GLU 100 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1uuyA1 GLU 100 HB3 0.02 -0.03 0.08 -0.04 1.99 2.01 1uuyA1 GLU 100 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1uuyA1 GLU 100 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1uuyA1 THR 101 H 0.02 0.51 0.15 -0.55 8.28 8.41 1uuyA1 THR 101 HA 0.01 0.22 0.89 -0.75 4.39 4.76 1uuyA1 THR 101 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 1uuyA1 THR 101 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 1uuyA1 PRO 102 HA 0.05 0.08 0.35 -0.51 4.44 4.41 1uuyA1 PRO 102 HB2 0.06 0.04 -0.04 -0.04 2.28 2.29 1uuyA1 PRO 102 HB3 0.04 0.07 0.07 -0.04 2.02 2.16 1uuyA1 PRO 102 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 1uuyA1 PRO 102 HG3 0.02 0.10 0.02 -0.04 2.03 2.13 1uuyA1 PRO 102 HD2 0.01 0.25 0.09 -0.04 3.68 3.99 1uuyA1 PRO 102 HD3 0.02 0.12 -0.25 -0.04 3.65 3.49 1uuyA1 GLY 103 H 0.02 0.19 -0.23 -0.55 8.43 7.87 1uuyA1 GLY 103 HA2 0.05 0.07 0.46 -0.51 4.01 4.08 1uuyA1 GLY 103 HA3 0.00 0.11 0.25 -0.51 4.01 3.87 1uuyA1 LEU 104 H 0.04 0.32 -0.27 -0.55 8.37 7.92 1uuyA1 LEU 104 HA 0.05 0.08 0.43 -0.75 4.35 4.15 1uuyA1 LEU 104 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 1uuyA1 LEU 104 HB3 0.03 0.01 -0.02 -0.04 1.64 1.61 1uuyA1 LEU 104 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 1uuyA1 LEU 104 HD13 0.01 0.01 -0.06 -0.04 0.93 0.86 1uuyA1 LEU 104 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1uuyA1 LEU 105 H 0.06 0.24 -0.20 -0.55 8.37 7.92 1uuyA1 LEU 105 HA 0.04 0.05 0.40 -0.75 4.35 4.08 1uuyA1 LEU 105 HB2 0.07 0.12 0.11 -0.04 1.64 1.90 1uuyA1 LEU 105 HB3 0.04 0.05 -0.00 -0.04 1.64 1.68 1uuyA1 LEU 105 HG 0.04 0.01 -0.03 -0.04 1.64 1.61 1uuyA1 LEU 105 HD13 0.03 -0.01 0.02 -0.04 0.93 0.94 1uuyA1 LEU 105 HD23 0.03 -0.00 -0.36 -0.04 0.89 0.52 1uuyA1 PHE 106 H 0.20 0.46 -0.18 -0.55 8.34 8.27 1uuyA1 PHE 106 HA 0.01 0.05 0.39 -0.75 4.62 4.31 1uuyA1 PHE 106 HB2 0.01 0.05 0.10 -0.04 3.15 3.27 1uuyA1 PHE 106 HB3 0.00 0.10 0.17 -0.04 3.06 3.30 1uuyA1 PHE 106 HD2 0.01 0.01 -0.21 -0.04 7.28 7.04 1uuyA1 PHE 106 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1uuyA1 PHE 106 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1uuyA1 VAL 107 H 0.21 0.53 -0.16 -0.55 8.24 8.27 1uuyA1 VAL 107 HA 0.19 0.00 0.34 -0.75 4.13 3.91 1uuyA1 VAL 107 HB 0.09 0.00 0.12 -0.04 2.12 2.28 1uuyA1 VAL 107 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 1uuyA1 VAL 107 HG23 0.12 -0.01 0.03 -0.04 0.95 1.05 1uuyA1 MET 108 H 0.05 0.55 -0.17 -0.55 8.47 8.35 1uuyA1 MET 108 HA 0.01 0.03 0.47 -0.75 4.52 4.28 1uuyA1 MET 108 HB2 0.02 0.10 0.15 -0.04 2.15 2.39 1uuyA1 MET 108 HB3 0.01 -0.08 0.04 -0.04 2.03 1.96 1uuyA1 MET 108 HG2 0.02 0.01 0.08 -0.04 2.63 2.70 1uuyA1 MET 108 HG3 0.03 0.19 0.06 -0.04 2.56 2.80 1uuyA1 MET 108 HE3 0.03 0.02 -0.16 -0.04 2.10 1.95 1uuyA1 MET 109 H -0.03 0.59 -0.20 -0.55 8.47 8.28 1uuyA1 MET 109 HA -0.04 -0.02 0.38 -0.75 4.52 4.09 1uuyA1 MET 109 HB2 -0.06 0.07 0.10 -0.04 2.15 2.22 1uuyA1 MET 109 HB3 -0.19 0.08 0.15 -0.04 2.03 2.03 1uuyA1 MET 109 HG2 -0.09 0.01 -0.04 -0.04 2.63 2.47 1uuyA1 MET 109 HG3 -0.12 -0.04 -0.19 -0.04 2.56 2.17 1uuyA1 MET 109 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 1uuyA1 GLN 110 H -0.17 0.70 -0.00 -0.55 8.47 8.45 1uuyA1 GLN 110 HA -0.14 0.00 0.39 -0.75 4.36 3.86 1uuyA1 GLN 110 HB2 -0.31 0.05 0.11 -0.04 2.15 1.95 1uuyA1 GLN 110 HB3 -0.01 0.03 0.15 -0.04 2.02 2.16 1uuyA1 GLN 110 HG2 0.01 0.00 -0.17 -0.04 2.40 2.20 1uuyA1 GLN 110 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.30 1uuyA1 GLN 110 HE21 0.24 -0.01 -0.03 -0.04 6.97 7.13 1uuyA1 GLN 110 HE22 0.15 -0.01 -0.02 -0.04 7.69 7.77 1uuyA1 GLU 111 H -0.01 0.58 -0.17 -0.55 8.60 8.44 1uuyA1 GLU 111 HA -0.00 0.06 0.51 -0.75 4.29 4.10 1uuyA1 GLU 111 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 1uuyA1 GLU 111 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1uuyA1 GLU 111 HG2 0.03 0.06 0.09 -0.04 2.34 2.48 1uuyA1 GLU 111 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 1uuyA1 SER 112 H -0.01 0.62 -0.06 -0.55 8.46 8.46 1uuyA1 SER 112 HA -0.01 -0.03 0.44 -0.75 4.49 4.14 1uuyA1 SER 112 HB2 -0.01 0.12 0.19 -0.04 3.95 4.20 1uuyA1 SER 112 HB3 0.00 -0.17 0.10 -0.04 3.93 3.82 1uuyA1 LEU 113 H -0.03 0.63 -0.24 -0.55 8.37 8.18 1uuyA1 LEU 113 HA -0.01 0.12 0.37 -0.75 4.35 4.07 1uuyA1 LEU 113 HB2 -0.04 0.19 0.08 -0.04 1.64 1.82 1uuyA1 LEU 113 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.50 1uuyA1 LEU 113 HG -0.03 0.03 0.01 -0.04 1.64 1.60 1uuyA1 LEU 113 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 1uuyA1 LEU 113 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.87 1uuyA1 LYS 114 H -0.02 0.35 -0.46 -0.55 8.42 7.74 1uuyA1 LYS 114 HA -0.02 0.03 0.52 -0.75 4.32 4.10 1uuyA1 LYS 114 HB2 -0.01 0.21 0.12 -0.04 1.87 2.14 1uuyA1 LYS 114 HB3 -0.01 -0.08 0.06 -0.04 1.79 1.72 1uuyA1 LYS 114 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 1uuyA1 LYS 114 HG3 -0.01 0.18 0.10 -0.04 1.46 1.69 1uuyA1 LYS 114 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 1uuyA1 LYS 114 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 1uuyA1 LYS 114 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1uuyA1 LYS 114 HE3 0.00 0.09 -0.06 -0.04 2.99 2.98 1uuyA1 ILE 115 H -0.02 0.34 -0.30 -0.55 8.25 7.73 1uuyA1 ILE 115 HA -0.02 0.09 0.66 -0.75 4.18 4.16 1uuyA1 ILE 115 HB -0.01 0.10 0.19 -0.04 1.89 2.12 1uuyA1 ILE 115 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.39 1uuyA1 ILE 115 HG13 -0.01 0.04 -0.06 -0.04 1.21 1.14 1uuyA1 ILE 115 HG23 -0.02 -0.04 -0.07 -0.04 0.93 0.76 1uuyA1 ILE 115 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.80 1uuyA1 THR 116 H -0.02 0.55 0.14 -0.55 8.28 8.39 1uuyA1 THR 116 HA -0.09 0.22 0.68 -0.75 4.39 4.45 1uuyA1 THR 116 HB -0.09 0.16 -0.13 -0.04 4.32 4.22 1uuyA1 THR 116 HG23 0.00 -0.05 -0.06 -0.04 1.22 1.07 1uuyA1 PRO 117 HA 0.02 0.17 0.59 -0.51 4.44 4.71 1uuyA1 PRO 117 HB2 0.10 0.01 0.01 -0.04 2.28 2.36 1uuyA1 PRO 117 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1uuyA1 PRO 117 HG2 -0.16 -0.04 0.09 -0.04 2.03 1.88 1uuyA1 PRO 117 HG3 -0.07 0.09 0.09 -0.04 2.03 2.09 1uuyA1 PRO 117 HD2 -0.20 0.08 0.26 -0.04 3.68 3.78 1uuyA1 PRO 117 HD3 -0.08 0.25 0.13 -0.04 3.65 3.90 1uuyA1 PHE 118 H 0.06 0.13 -0.26 -0.55 8.34 7.71 1uuyA1 PHE 118 HA -0.08 0.11 0.37 -0.75 4.62 4.27 1uuyA1 PHE 118 HB2 -0.04 0.02 0.01 -0.04 3.15 3.10 1uuyA1 PHE 118 HB3 -0.06 -0.04 0.06 -0.04 3.06 2.98 1uuyA1 PHE 118 HD2 -0.05 -0.04 -0.10 -0.04 7.28 7.05 1uuyA1 PHE 118 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.31 1uuyA1 PHE 118 HZ -0.03 0.03 0.00 -0.04 7.32 7.27 1uuyA1 ALA 119 H 0.07 0.45 -0.55 -0.55 8.40 7.82 1uuyA1 ALA 119 HA 0.03 -0.06 0.45 -0.75 4.34 4.01 1uuyA1 ALA 119 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35 1uuyA1 MET 120 H 0.02 0.47 -0.29 -0.55 8.47 8.13 1uuyA1 MET 120 HA 0.00 0.10 0.36 -0.75 4.52 4.23 1uuyA1 MET 120 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 1uuyA1 MET 120 HB3 0.00 0.03 0.12 -0.04 2.03 2.14 1uuyA1 MET 120 HG2 -0.02 0.12 0.03 -0.04 2.63 2.72 1uuyA1 MET 120 HG3 -0.08 -0.03 -0.31 -0.04 2.56 2.10 1uuyA1 MET 120 HE3 0.02 -0.01 0.04 -0.04 2.10 2.12 1uuyA1 LEU 121 H -0.07 0.42 -0.50 -0.55 8.37 7.67 1uuyA1 LEU 121 HA -0.27 0.18 0.63 -0.75 4.35 4.14 1uuyA1 LEU 121 HB2 -0.21 0.04 0.06 -0.04 1.64 1.48 1uuyA1 LEU 121 HB3 -0.56 -0.15 0.13 -0.04 1.64 1.02 1uuyA1 LEU 121 HG -0.30 0.02 -0.00 -0.04 1.64 1.31 1uuyA1 LEU 121 HD13 -0.58 -0.03 0.03 -0.04 0.93 0.31 1uuyA1 LEU 121 HD23 -0.83 0.02 -0.10 -0.04 0.89 -0.06 1uuyA1 ALA 122 H 0.03 0.48 -0.21 -0.55 8.40 8.14 1uuyA1 ALA 122 HA 0.07 -0.06 0.55 -0.75 4.34 4.15 1uuyA1 ALA 122 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1uuyA1 ARG 123 H 0.08 0.48 0.23 -0.55 8.46 8.71 1uuyA1 ARG 123 HA 0.06 0.21 0.69 -0.75 4.34 4.55 1uuyA1 ARG 123 HB2 0.02 -0.00 0.14 -0.04 1.90 2.02 1uuyA1 ARG 123 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.83 1uuyA1 ARG 123 HG2 0.08 -0.01 -0.16 -0.04 1.67 1.54 1uuyA1 ARG 123 HG3 0.19 0.16 0.02 -0.04 1.67 1.99 1uuyA1 ARG 123 HD2 -0.24 -0.08 -0.02 -0.04 3.22 2.84 1uuyA1 ARG 123 HD3 -0.48 -0.08 -0.10 -0.04 3.22 2.51 1uuyA1 SER 124 H 0.04 0.01 -0.41 -0.55 8.46 7.55 1uuyA1 SER 124 HA 0.02 -0.13 0.23 -0.75 4.49 3.86 1uuyA1 SER 124 HB2 0.03 0.02 -0.04 -0.04 3.95 3.92 1uuyA1 SER 124 HB3 0.03 0.20 -0.03 -0.04 3.93 4.09 1uuyA1 ALA 125 H 0.02 0.01 0.17 -0.55 8.40 8.06 1uuyA1 ALA 125 HA 0.02 0.21 0.81 -0.75 4.34 4.63 1uuyA1 ALA 125 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1uuyA1 ALA 126 H 0.02 0.28 0.16 -0.55 8.40 8.32 1uuyA1 ALA 126 HA 0.02 0.25 0.71 -0.75 4.34 4.57 1uuyA1 ALA 126 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1uuyA1 GLY 127 H 0.02 0.66 0.39 -0.55 8.43 8.95 1uuyA1 GLY 127 HA2 0.02 0.01 0.39 -0.51 4.01 3.91 1uuyA1 GLY 127 HA3 0.02 0.07 0.56 -0.51 4.01 4.14 1uuyA1 ILE 128 H 0.01 0.58 0.38 -0.55 8.25 8.67 1uuyA1 ILE 128 HA 0.02 0.34 0.93 -0.75 4.18 4.71 1uuyA1 ILE 128 HB 0.01 -0.07 0.16 -0.04 1.89 1.96 1uuyA1 ILE 128 HG12 0.01 0.07 -0.14 -0.04 1.49 1.38 1uuyA1 ILE 128 HG13 0.01 -0.19 -0.23 -0.04 1.21 0.77 1uuyA1 ILE 128 HG23 0.01 0.02 -0.24 -0.04 0.93 0.68 1uuyA1 ILE 128 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 1uuyA1 ARG 129 H 0.03 0.77 0.26 -0.55 8.46 8.96 1uuyA1 ARG 129 HA 0.02 0.04 0.83 -0.75 4.34 4.48 1uuyA1 ARG 129 HB2 0.03 0.02 -0.08 -0.04 1.90 1.83 1uuyA1 ARG 129 HB3 0.04 -0.01 0.09 -0.04 1.80 1.88 1uuyA1 ARG 129 HG2 0.03 -0.02 -0.22 -0.04 1.67 1.42 1uuyA1 ARG 129 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1uuyA1 ARG 129 HD2 0.02 0.14 -0.08 -0.04 3.22 3.26 1uuyA1 ARG 129 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.08 1uuyA1 GLY 130 H 0.02 0.11 0.09 -0.55 8.43 8.10 1uuyA1 GLY 130 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 1uuyA1 GLY 130 HA3 0.02 0.07 0.50 -0.51 4.01 4.09 1uuyA1 SER 131 H 0.03 0.17 0.19 -0.55 8.46 8.30 1uuyA1 SER 131 HA 0.02 0.20 0.74 -0.75 4.49 4.69 1uuyA1 SER 131 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1uuyA1 SER 131 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1uuyA1 THR 132 H 0.03 0.37 -0.21 -0.55 8.28 7.92 1uuyA1 THR 132 HA 0.03 0.32 0.92 -0.75 4.39 4.90 1uuyA1 THR 132 HB 0.05 -0.05 0.13 -0.04 4.32 4.40 1uuyA1 THR 132 HG23 0.07 -0.06 -0.46 -0.04 1.22 0.72 1uuyA1 LEU 133 H 0.01 0.74 0.24 -0.55 8.37 8.81 1uuyA1 LEU 133 HA 0.01 0.13 0.84 -0.75 4.35 4.58 1uuyA1 LEU 133 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 1uuyA1 LEU 133 HB3 -0.02 0.02 0.19 -0.04 1.64 1.79 1uuyA1 LEU 133 HG 0.00 -0.06 -0.29 -0.04 1.64 1.25 1uuyA1 LEU 133 HD13 0.01 0.02 -0.08 -0.04 0.93 0.83 1uuyA1 LEU 133 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 1uuyA1 ILE 134 H 0.03 0.75 0.37 -0.55 8.25 8.85 1uuyA1 ILE 134 HA 0.05 0.26 1.01 -0.75 4.18 4.75 1uuyA1 ILE 134 HB 0.04 -0.04 0.05 -0.04 1.89 1.89 1uuyA1 ILE 134 HG12 0.08 0.01 -0.25 -0.04 1.49 1.28 1uuyA1 ILE 134 HG13 0.05 0.05 -0.42 -0.04 1.21 0.85 1uuyA1 ILE 134 HG23 0.06 -0.03 -0.21 -0.04 0.93 0.71 1uuyA1 ILE 134 HD13 0.05 -0.00 -0.19 -0.04 0.88 0.70 1uuyA1 ILE 135 H 0.04 0.66 0.35 -0.55 8.25 8.76 1uuyA1 ILE 135 HA 0.03 0.14 1.08 -0.75 4.18 4.68 1uuyA1 ILE 135 HB 0.03 -0.03 0.05 -0.04 1.89 1.89 1uuyA1 ILE 135 HG12 0.02 0.02 -0.21 -0.04 1.49 1.28 1uuyA1 ILE 135 HG13 0.02 -0.03 -0.47 -0.04 1.21 0.69 1uuyA1 ILE 135 HG23 0.02 0.02 -0.19 -0.04 0.93 0.74 1uuyA1 ILE 135 HD13 0.01 0.00 -0.13 -0.04 0.88 0.72 1uuyA1 ASN 136 H 0.03 0.63 0.28 -0.55 8.53 8.92 1uuyA1 ASN 136 HA 0.03 0.03 0.71 -0.75 4.76 4.77 1uuyA1 ASN 136 HB2 0.03 -0.03 0.19 -0.04 2.88 3.02 1uuyA1 ASN 136 HB3 0.03 -0.04 -0.08 -0.04 2.79 2.66 1uuyA1 ASN 136 HD21 0.02 0.02 -0.19 -0.04 7.03 6.84 1uuyA1 ASN 136 HD22 0.03 -0.01 -0.23 -0.04 7.74 7.49 1uuyA1 MET 137 H 0.03 0.69 0.35 -0.55 8.47 9.00 1uuyA1 MET 137 HA 0.03 0.17 0.77 -0.75 4.52 4.73 1uuyA1 MET 137 HB2 0.03 0.10 0.11 -0.04 2.15 2.35 1uuyA1 MET 137 HB3 0.02 -0.04 0.03 -0.04 2.03 2.01 1uuyA1 MET 137 HG2 0.02 0.02 -0.03 -0.04 2.63 2.60 1uuyA1 MET 137 HG3 0.03 0.03 -0.48 -0.04 2.56 2.09 1uuyA1 MET 137 HE3 0.02 0.01 -0.18 -0.04 2.10 1.90 1uuyA1 PRO 138 HA 0.03 -0.06 0.51 -0.51 4.44 4.40 1uuyA1 PRO 138 HB2 0.02 -0.03 0.01 -0.04 2.28 2.25 1uuyA1 PRO 138 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 1uuyA1 PRO 138 HG2 0.02 0.11 0.06 -0.04 2.03 2.18 1uuyA1 PRO 138 HG3 0.03 0.08 0.05 -0.04 2.03 2.14 1uuyA1 PRO 138 HD2 0.02 0.10 0.07 -0.04 3.68 3.83 1uuyA1 PRO 138 HD3 0.02 0.25 0.19 -0.04 3.65 4.07 1uuyA1 GLY 139 H 0.02 0.05 0.23 -0.55 8.43 8.19 1uuyA1 GLY 139 HA2 0.02 0.14 0.32 -0.51 4.01 3.99 1uuyA1 GLY 139 HA3 0.02 -0.03 0.34 -0.51 4.01 3.84 1uuyA1 ASN 140 H 0.02 -0.00 -0.13 -0.55 8.53 7.87 1uuyA1 ASN 140 HA 0.02 0.14 0.46 -0.75 4.76 4.62 1uuyA1 ASN 140 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 1uuyA1 ASN 140 HB3 0.02 -0.05 0.07 -0.04 2.79 2.79 1uuyA1 ASN 140 HD21 0.02 0.08 0.00 -0.04 7.03 7.09 1uuyA1 ASN 140 HD22 0.04 -0.00 0.02 -0.04 7.74 7.75 1uuyA1 PRO 141 HA 0.02 0.06 0.38 -0.51 4.44 4.38 1uuyA1 PRO 141 HB2 0.01 0.04 0.02 -0.04 2.28 2.30 1uuyA1 PRO 141 HB3 0.01 0.20 -0.01 -0.04 2.02 2.18 1uuyA1 PRO 141 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 1uuyA1 PRO 141 HG3 0.01 -0.07 -0.04 -0.04 2.03 1.90 1uuyA1 PRO 141 HD2 0.01 0.09 0.21 -0.04 3.68 3.96 1uuyA1 PRO 141 HD3 0.02 0.15 0.28 -0.04 3.65 4.06 1uuyA1 ASN 142 H 0.01 0.08 -0.30 -0.55 8.53 7.78 1uuyA1 ASN 142 HA 0.01 0.14 0.57 -0.75 4.76 4.72 1uuyA1 ASN 142 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.77 1uuyA1 ASN 142 HB3 0.00 0.06 0.05 -0.04 2.79 2.86 1uuyA1 ASN 142 HD21 0.00 0.05 -0.01 -0.04 7.03 7.04 1uuyA1 ASN 142 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 1uuyA1 ALA 143 H 0.01 0.42 -0.32 -0.55 8.40 7.97 1uuyA1 ALA 143 HA 0.01 0.09 0.42 -0.75 4.34 4.10 1uuyA1 ALA 143 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1uuyA1 VAL 144 H 0.02 0.28 -0.19 -0.55 8.24 7.79 1uuyA1 VAL 144 HA 0.02 0.06 0.33 -0.75 4.13 3.79 1uuyA1 VAL 144 HB 0.02 0.03 0.01 -0.04 2.12 2.13 1uuyA1 VAL 144 HG13 0.02 0.05 -0.13 -0.04 0.97 0.86 1uuyA1 VAL 144 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 1uuyA1 ALA 145 H 0.01 0.18 -0.32 -0.55 8.40 7.72 1uuyA1 ALA 145 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1uuyA1 ALA 145 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1uuyA1 GLU 146 H 0.01 0.30 -0.23 -0.55 8.60 8.14 1uuyA1 GLU 146 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1uuyA1 GLU 146 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 1uuyA1 GLU 146 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1uuyA1 GLU 146 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1uuyA1 GLU 146 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1uuyA1 CYS 147 H 0.01 0.56 -0.07 -0.55 8.50 8.46 1uuyA1 CYS 147 HA 0.01 0.04 0.45 -0.75 4.58 4.33 1uuyA1 CYS 147 HB2 0.02 0.04 0.15 -0.04 2.97 3.13 1uuyA1 CYS 147 HB3 0.02 -0.01 0.01 -0.04 2.97 2.95 1uuyA1 MET 148 H 0.01 0.63 -0.13 -0.55 8.47 8.43 1uuyA1 MET 148 HA 0.01 0.00 0.40 -0.75 4.52 4.18 1uuyA1 MET 148 HB2 0.01 0.12 0.13 -0.04 2.15 2.38 1uuyA1 MET 148 HB3 0.01 0.00 -0.08 -0.04 2.03 1.92 1uuyA1 MET 148 HG2 0.01 -0.01 -0.01 -0.04 2.63 2.58 1uuyA1 MET 148 HG3 0.01 -0.04 -0.09 -0.04 2.56 2.40 1uuyA1 MET 148 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 1uuyA1 GLU 149 H 0.01 0.57 -0.15 -0.55 8.60 8.48 1uuyA1 GLU 149 HA 0.01 0.01 0.44 -0.75 4.29 3.99 1uuyA1 GLU 149 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 1uuyA1 GLU 149 HB3 0.01 0.11 0.12 -0.04 1.99 2.18 1uuyA1 GLU 149 HG2 0.01 0.01 -0.18 -0.04 2.34 2.14 1uuyA1 GLU 149 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 1uuyA1 ALA 150 H 0.01 0.37 -0.36 -0.55 8.40 7.87 1uuyA1 ALA 150 HA 0.02 0.02 0.39 -0.75 4.34 4.00 1uuyA1 ALA 150 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1uuyA1 LEU 151 H 0.01 0.36 -0.23 -0.55 8.37 7.97 1uuyA1 LEU 151 HA 0.01 0.05 0.49 -0.75 4.35 4.15 1uuyA1 LEU 151 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 1uuyA1 LEU 151 HB3 0.01 -0.11 0.01 -0.04 1.64 1.51 1uuyA1 LEU 151 HG 0.02 0.19 0.02 -0.04 1.64 1.82 1uuyA1 LEU 151 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1uuyA1 LEU 151 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1uuyA1 LEU 152 H 0.01 0.45 -0.16 -0.55 8.37 8.12 1uuyA1 LEU 152 HA 0.00 -0.08 0.20 -0.75 4.35 3.72 1uuyA1 LEU 152 HB2 0.01 0.16 0.14 -0.04 1.64 1.90 1uuyA1 LEU 152 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.49 1uuyA1 LEU 152 HG 0.01 0.10 -0.03 -0.04 1.64 1.67 1uuyA1 LEU 152 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1uuyA1 LEU 152 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1uuyA1 PRO 153 HA -0.02 0.07 0.53 -0.51 4.44 4.51 1uuyA1 PRO 153 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1uuyA1 PRO 153 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 1uuyA1 PRO 153 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 1uuyA1 PRO 153 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 1uuyA1 PRO 153 HD2 0.00 0.20 -0.54 -0.04 3.68 3.30 1uuyA1 PRO 153 HD3 0.00 0.24 -0.03 -0.04 3.65 3.83 1uuyA1 ALA 154 H -0.01 0.47 -0.18 -0.55 8.40 8.13 1uuyA1 ALA 154 HA -0.07 0.18 0.93 -0.75 4.34 4.63 1uuyA1 ALA 154 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.35 1uuyA1 LEU 155 H -0.00 0.35 0.02 -0.55 8.37 8.20 1uuyA1 LEU 155 HA -0.02 0.00 0.26 -0.75 4.35 3.84 1uuyA1 LEU 155 HB2 -0.01 0.10 -0.09 -0.04 1.64 1.60 1uuyA1 LEU 155 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1uuyA1 LEU 155 HG -0.06 0.03 -0.09 -0.04 1.64 1.48 1uuyA1 LEU 155 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 1uuyA1 LEU 155 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1uuyA1 LYS 156 H 0.04 0.24 -0.19 -0.55 8.42 7.95 1uuyA1 LYS 156 HA -0.07 0.21 0.34 -0.75 4.32 4.04 1uuyA1 LYS 156 HB2 0.07 0.17 0.05 -0.04 1.87 2.12 1uuyA1 LYS 156 HB3 0.18 -0.04 0.03 -0.04 1.79 1.91 1uuyA1 LYS 156 HG2 0.05 -0.06 -0.30 -0.04 1.46 1.11 1uuyA1 LYS 156 HG3 0.11 0.09 -0.24 -0.04 1.46 1.38 1uuyA1 LYS 156 HD2 0.08 -0.03 -0.07 -0.04 1.69 1.62 1uuyA1 LYS 156 HD3 0.09 0.02 -0.22 -0.04 1.68 1.53 1uuyA1 LYS 156 HE2 0.13 0.12 0.00 -0.04 2.99 3.20 1uuyA1 LYS 156 HE3 0.23 -0.06 -0.06 -0.04 2.99 3.06 1uuyA1 HIS 157 H 0.24 0.15 -0.29 -0.55 8.41 7.97 1uuyA1 HIS 157 HA -0.01 0.05 0.39 -0.75 4.63 4.31 1uuyA1 HIS 157 HB2 -0.01 0.00 0.14 -0.04 3.26 3.35 1uuyA1 HIS 157 HB3 -0.01 0.00 0.02 -0.04 3.20 3.17 1uuyA1 HIS 157 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 1uuyA1 HIS 157 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1uuyA1 ALA 158 H 0.04 0.46 -0.14 -0.55 8.40 8.21 1uuyA1 ALA 158 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1uuyA1 ALA 158 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1uuyA1 LEU 159 H -0.15 0.52 -0.18 -0.55 8.37 8.02 1uuyA1 LEU 159 HA -0.17 0.02 0.35 -0.75 4.35 3.79 1uuyA1 LEU 159 HB2 -0.75 0.15 0.13 -0.04 1.64 1.13 1uuyA1 LEU 159 HB3 -1.18 -0.00 -0.01 -0.04 1.64 0.40 1uuyA1 LEU 159 HG -0.23 0.08 0.03 -0.04 1.64 1.48 1uuyA1 LEU 159 HD13 -0.41 -0.01 -0.10 -0.04 0.93 0.37 1uuyA1 LEU 159 HD23 -0.16 -0.03 -0.10 -0.04 0.89 0.56 1uuyA1 LYS 160 H -0.10 0.52 -0.09 -0.55 8.42 8.20 1uuyA1 LYS 160 HA 0.12 0.05 0.47 -0.75 4.32 4.20 1uuyA1 LYS 160 HB2 -0.08 0.05 0.17 -0.04 1.87 1.96 1uuyA1 LYS 160 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.65 1uuyA1 LYS 160 HG2 0.12 -0.01 0.04 -0.04 1.46 1.57 1uuyA1 LYS 160 HG3 0.05 0.17 0.04 -0.04 1.46 1.67 1uuyA1 LYS 160 HD2 -0.29 -0.05 -0.04 -0.04 1.69 1.27 1uuyA1 LYS 160 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.52 1uuyA1 LYS 160 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1uuyA1 LYS 160 HE3 0.01 0.04 -0.07 -0.04 2.99 2.92 1uuyA1 GLN 161 H -0.02 0.48 -0.25 -0.55 8.47 8.14 1uuyA1 GLN 161 HA 0.00 -0.01 0.33 -0.75 4.36 3.92 1uuyA1 GLN 161 HB2 0.00 0.12 0.17 -0.04 2.15 2.40 1uuyA1 GLN 161 HB3 0.01 -0.07 -0.02 -0.04 2.02 1.89 1uuyA1 GLN 161 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 1uuyA1 GLN 161 HG3 0.01 0.23 0.07 -0.04 2.39 2.67 1uuyA1 GLN 161 HE21 0.04 -0.07 -0.05 -0.04 6.97 6.86 1uuyA1 GLN 161 HE22 0.07 0.00 -0.05 -0.04 7.69 7.67 1uuyA1 ILE 162 H -0.01 0.45 -0.16 -0.55 8.25 7.98 1uuyA1 ILE 162 HA 0.01 -0.02 0.34 -0.75 4.18 3.76 1uuyA1 ILE 162 HB 0.01 -0.05 -0.04 -0.04 1.89 1.77 1uuyA1 ILE 162 HG12 -0.04 0.04 0.14 -0.04 1.49 1.58 1uuyA1 ILE 162 HG13 0.01 0.00 -0.11 -0.04 1.21 1.07 1uuyA1 ILE 162 HG23 -0.01 0.08 -0.04 -0.04 0.93 0.92 1uuyA1 ILE 162 HD13 -0.02 -0.04 -0.16 -0.04 0.88 0.62 1uuyA1 LYS 163 H 0.03 0.30 -0.53 -0.55 8.42 7.67 1uuyA1 LYS 163 HA 0.04 0.07 0.41 -0.75 4.32 4.09