============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 31 0.840 1.407 20.118 33.717 -99.200 -91.000 TRP 32 1.040 -6.978 23.092 34.208 -99.200 -91.000 TRP6 32 1.020 -8.238 24.306 32.609 -99.200 -91.000 TYR 34 0.840 -5.525 26.090 39.942 -99.200 -91.000 HIS 44 0.900 -6.336 24.041 48.076 -99.200 -91.000 PHE 72 1.000 -10.037 33.675 44.759 -99.200 -91.000 PHE 75 1.000 -17.401 29.855 40.706 -99.200 -91.000 PHE 77 1.000 -9.293 22.081 42.396 -99.200 -91.000 TRP 82 1.040 -15.982 27.999 50.166 -99.200 -91.000 TRP6 82 1.020 -14.989 29.946 51.073 -99.200 -91.000 PHE 111 1.000 -2.769 39.437 46.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cbqE1 ALA 2 HA 0.01 -0.03 0.23 -0.75 4.34 3.79 2cbqE1 ALA 2 HB3 0.00 -0.03 -0.00 -0.04 1.41 1.34 2cbqE1 PRO 3 HA -0.03 0.27 0.53 -0.51 4.44 4.70 2cbqE1 PRO 3 HB2 0.02 -0.08 -0.07 -0.04 2.28 2.10 2cbqE1 PRO 3 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2cbqE1 PRO 3 HG2 0.04 -0.07 0.01 -0.04 2.03 1.98 2cbqE1 PRO 3 HG3 0.02 0.15 0.11 -0.04 2.03 2.28 2cbqE1 PRO 3 HD2 0.02 0.03 0.14 -0.04 3.68 3.83 2cbqE1 PRO 3 HD3 0.01 0.09 0.19 -0.04 3.65 3.91 2cbqE1 THR 4 H -0.04 0.50 0.39 -0.55 8.28 8.59 2cbqE1 THR 4 HA -0.01 0.16 1.00 -0.75 4.39 4.78 2cbqE1 THR 4 HB -0.02 -0.06 0.06 -0.04 4.32 4.26 2cbqE1 THR 4 HG23 -0.01 0.08 -0.13 -0.04 1.22 1.12 2cbqE1 ALA 5 H -0.02 0.26 0.16 -0.55 8.40 8.26 2cbqE1 ALA 5 HA -0.03 0.23 0.87 -0.75 4.34 4.66 2cbqE1 ALA 5 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 2cbqE1 THR 6 H -0.03 0.49 0.29 -0.55 8.28 8.48 2cbqE1 THR 6 HA -0.02 0.19 0.98 -0.75 4.39 4.78 2cbqE1 THR 6 HB -0.02 0.02 -0.01 -0.04 4.32 4.27 2cbqE1 THR 6 HG23 -0.02 -0.00 -0.16 -0.04 1.22 1.00 2cbqE1 VAL 7 H -0.03 0.21 0.13 -0.55 8.24 8.00 2cbqE1 VAL 7 HA -0.03 0.27 0.98 -0.75 4.13 4.60 2cbqE1 VAL 7 HB -0.05 -0.02 0.07 -0.04 2.12 2.09 2cbqE1 VAL 7 HG13 -0.05 0.06 -0.23 -0.04 0.97 0.72 2cbqE1 VAL 7 HG23 -0.04 -0.01 -0.16 -0.04 0.95 0.70 2cbqE1 THR 8 H -0.02 0.71 0.22 -0.55 8.28 8.64 2cbqE1 THR 8 HA -0.03 0.05 0.97 -0.75 4.39 4.62 2cbqE1 THR 8 HB -0.02 -0.01 0.17 -0.04 4.32 4.43 2cbqE1 THR 8 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.13 2cbqE1 PRO 9 HA -0.03 0.06 0.43 -0.51 4.44 4.38 2cbqE1 PRO 9 HB2 -0.05 0.05 0.09 -0.04 2.28 2.33 2cbqE1 PRO 9 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2cbqE1 PRO 9 HG2 -0.05 0.02 -0.10 -0.04 2.03 1.85 2cbqE1 PRO 9 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2cbqE1 PRO 9 HD2 -0.02 0.15 0.53 -0.04 3.68 4.29 2cbqE1 PRO 9 HD3 -0.02 0.07 0.13 -0.04 3.65 3.80 2cbqE1 SER 10 H -0.05 -0.04 0.24 -0.55 8.46 8.06 2cbqE1 SER 10 HA -0.10 0.20 0.90 -0.75 4.49 4.73 2cbqE1 SER 10 HB2 -0.07 0.20 0.23 -0.04 3.95 4.27 2cbqE1 SER 10 HB3 -0.05 0.18 0.03 -0.04 3.93 4.05 2cbqE1 SER 11 H -0.07 -0.05 0.21 -0.55 8.46 8.00 2cbqE1 SER 11 HA -0.10 0.29 1.07 -0.75 4.49 4.99 2cbqE1 SER 11 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2cbqE1 SER 11 HB3 -0.03 0.02 0.08 -0.04 3.93 3.95 2cbqE1 GLY 12 H -0.04 0.25 0.02 -0.55 8.43 8.10 2cbqE1 GLY 12 HA2 0.00 0.03 0.08 -0.51 4.01 3.62 2cbqE1 GLY 12 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2cbqE1 LEU 13 H -0.17 0.41 -0.26 -0.55 8.37 7.81 2cbqE1 LEU 13 HA -0.04 0.09 0.28 -0.75 4.35 3.93 2cbqE1 LEU 13 HB2 -1.02 -0.06 -0.28 -0.04 1.64 0.23 2cbqE1 LEU 13 HB3 -0.24 -0.02 -0.10 -0.04 1.64 1.24 2cbqE1 LEU 13 HG -0.31 0.11 -0.44 -0.04 1.64 0.96 2cbqE1 LEU 13 HD13 -0.46 -0.01 -0.23 -0.04 0.93 0.19 2cbqE1 LEU 13 HD23 -0.11 0.01 -0.38 -0.04 0.89 0.38 2cbqE1 SER 14 H 0.13 0.23 0.14 -0.55 8.46 8.42 2cbqE1 SER 14 HA 0.23 0.09 0.78 -0.75 4.49 4.84 2cbqE1 SER 14 HB2 0.09 0.02 -0.04 -0.04 3.95 3.97 2cbqE1 SER 14 HB3 0.08 0.00 0.07 -0.04 3.93 4.04 2cbqE1 ASP 15 H 0.07 0.12 0.12 -0.55 8.40 8.16 2cbqE1 ASP 15 HA 0.06 -0.01 0.48 -0.75 4.63 4.41 2cbqE1 ASP 15 HB2 -0.06 -0.04 0.19 -0.04 2.71 2.75 2cbqE1 ASP 15 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 2cbqE1 GLY 16 H 0.11 0.50 0.39 -0.55 8.43 8.89 2cbqE1 GLY 16 HA2 0.06 -0.02 0.32 -0.51 4.01 3.85 2cbqE1 GLY 16 HA3 0.05 0.08 0.60 -0.51 4.01 4.23 2cbqE1 THR 17 H 0.13 0.52 -0.06 -0.55 8.28 8.32 2cbqE1 THR 17 HA 0.05 0.02 0.41 -0.75 4.39 4.11 2cbqE1 THR 17 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 2cbqE1 THR 17 HG23 0.01 0.03 -0.12 -0.04 1.22 1.09 2cbqE1 VAL 18 H 0.02 0.12 0.23 -0.55 8.24 8.06 2cbqE1 VAL 18 HA 0.02 0.20 0.88 -0.75 4.13 4.48 2cbqE1 VAL 18 HB 0.01 -0.04 0.16 -0.04 2.12 2.21 2cbqE1 VAL 18 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2cbqE1 VAL 18 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 2cbqE1 VAL 19 H 0.01 0.70 0.34 -0.55 8.24 8.74 2cbqE1 VAL 19 HA -0.01 0.25 1.03 -0.75 4.13 4.64 2cbqE1 VAL 19 HB -0.03 0.09 -0.20 -0.04 2.12 1.94 2cbqE1 VAL 19 HG13 -0.04 -0.00 -0.27 -0.04 0.97 0.62 2cbqE1 VAL 19 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 2cbqE1 LYS 20 H -0.01 0.70 0.29 -0.55 8.42 8.85 2cbqE1 LYS 20 HA -0.00 0.21 0.90 -0.75 4.32 4.68 2cbqE1 LYS 20 HB2 -0.01 -0.03 0.07 -0.04 1.87 1.86 2cbqE1 LYS 20 HB3 -0.01 0.06 0.27 -0.04 1.79 2.06 2cbqE1 LYS 20 HG2 -0.01 0.00 -0.40 -0.04 1.46 1.00 2cbqE1 LYS 20 HG3 -0.01 -0.03 -0.06 -0.04 1.46 1.33 2cbqE1 LYS 20 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2cbqE1 LYS 20 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2cbqE1 LYS 20 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.81 2cbqE1 LYS 20 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2cbqE1 VAL 21 H -0.00 0.71 0.33 -0.55 8.24 8.72 2cbqE1 VAL 21 HA -0.02 0.23 0.97 -0.75 4.13 4.56 2cbqE1 VAL 21 HB 0.01 -0.01 0.01 -0.04 2.12 2.08 2cbqE1 VAL 21 HG13 -0.01 0.00 -0.26 -0.04 0.97 0.66 2cbqE1 VAL 21 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.66 2cbqE1 ALA 22 H -0.02 0.67 0.35 -0.55 8.40 8.85 2cbqE1 ALA 22 HA -0.02 0.25 1.19 -0.75 4.34 5.01 2cbqE1 ALA 22 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.33 2cbqE1 GLY 23 H -0.05 0.64 0.41 -0.55 8.43 8.89 2cbqE1 GLY 23 HA2 -0.06 0.30 1.11 -0.51 4.01 4.84 2cbqE1 GLY 23 HA3 -0.10 -0.00 0.34 -0.51 4.01 3.73 2cbqE1 ALA 24 H -0.07 0.65 0.37 -0.55 8.40 8.80 2cbqE1 ALA 24 HA -0.06 0.17 0.94 -0.75 4.34 4.63 2cbqE1 ALA 24 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.31 2cbqE1 GLY 25 H -0.04 0.15 0.18 -0.55 8.43 8.18 2cbqE1 GLY 25 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 2cbqE1 GLY 25 HA3 -0.03 0.17 0.32 -0.51 4.01 3.96 2cbqE1 LEU 26 H -0.09 0.47 -0.00 -0.55 8.37 8.20 2cbqE1 LEU 26 HA -0.09 0.15 0.65 -0.75 4.35 4.31 2cbqE1 LEU 26 HB2 -0.21 -0.10 -0.24 -0.04 1.64 1.05 2cbqE1 LEU 26 HB3 -0.58 -0.05 -0.05 -0.04 1.64 0.92 2cbqE1 LEU 26 HG -0.24 0.04 -0.35 -0.04 1.64 1.05 2cbqE1 LEU 26 HD13 -0.47 -0.03 -0.28 -0.04 0.93 0.12 2cbqE1 LEU 26 HD23 -0.70 0.02 -0.09 -0.04 0.89 0.08 2cbqE1 GLN 27 H 0.23 0.14 0.05 -0.55 8.47 8.34 2cbqE1 GLN 27 HA 0.06 0.11 0.54 -0.75 4.36 4.31 2cbqE1 GLN 27 HB2 0.13 0.01 0.08 -0.04 2.15 2.33 2cbqE1 GLN 27 HB3 0.16 -0.06 0.12 -0.04 2.02 2.20 2cbqE1 GLN 27 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.32 2cbqE1 GLN 27 HG3 0.04 0.12 -0.11 -0.04 2.39 2.39 2cbqE1 GLN 27 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 2cbqE1 GLN 27 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.63 2cbqE1 ALA 28 H 0.03 0.18 0.11 -0.55 8.40 8.18 2cbqE1 ALA 28 HA 0.03 0.02 0.21 -0.75 4.34 3.84 2cbqE1 ALA 28 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 2cbqE1 GLY 29 H 0.03 0.60 0.10 -0.55 8.43 8.61 2cbqE1 GLY 29 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2cbqE1 GLY 29 HA3 0.00 0.07 0.54 -0.51 4.01 4.11 2cbqE1 THR 30 H 0.08 0.51 -0.33 -0.55 8.28 7.99 2cbqE1 THR 30 HA -0.06 0.07 0.72 -0.75 4.39 4.37 2cbqE1 THR 30 HB 0.19 0.14 0.12 -0.04 4.32 4.72 2cbqE1 THR 30 HG23 -0.41 0.00 -0.07 -0.04 1.22 0.70 2cbqE1 ALA 31 H -0.18 0.08 0.21 -0.55 8.40 7.96 2cbqE1 ALA 31 HA -0.04 0.25 0.80 -0.75 4.34 4.59 2cbqE1 ALA 31 HB3 -0.30 -0.01 0.06 -0.04 1.41 1.11 2cbqE1 TYR 32 H 0.04 0.79 0.34 -0.55 8.29 8.90 2cbqE1 TYR 32 HA -0.07 0.14 0.60 -0.75 4.56 4.47 2cbqE1 TYR 32 HB2 -0.01 -0.05 -0.09 -0.04 3.06 2.87 2cbqE1 TYR 32 HB3 0.06 0.05 -0.29 -0.04 2.98 2.76 2cbqE1 TYR 32 HD2 0.01 0.08 -0.30 -0.04 7.15 6.89 2cbqE1 TYR 32 HE2 0.00 0.07 -0.10 -0.04 6.85 6.78 2cbqE1 TRP 33 H 0.14 0.90 0.25 -0.55 7.97 8.72 2cbqE1 TRP 33 HA 0.04 0.06 0.64 -0.75 4.62 4.61 2cbqE1 TRP 33 HB2 -0.03 -0.05 0.13 -0.04 3.23 3.23 2cbqE1 TRP 33 HB3 -0.07 0.01 -0.04 -0.04 3.23 3.09 2cbqE1 TRP 33 HD1 -0.15 0.15 -0.14 -0.04 7.22 7.04 2cbqE1 TRP 33 HE1 -0.15 -0.01 -0.11 -0.04 10.20 9.89 2cbqE1 TRP 33 HE3 -0.05 0.19 -0.04 -0.04 7.59 7.64 2cbqE1 TRP 33 HZ2 -0.10 -0.01 -0.04 -0.04 7.44 7.24 2cbqE1 TRP 33 HZ3 -0.06 0.02 -0.11 -0.04 7.13 6.93 2cbqE1 TRP 33 HH2 -0.08 -0.01 -0.06 -0.04 7.19 7.00 2cbqE1 VAL 34 H 0.34 0.75 0.24 -0.55 8.24 9.03 2cbqE1 VAL 34 HA 0.20 0.34 0.89 -0.75 4.13 4.81 2cbqE1 VAL 34 HB 0.13 -0.09 -0.11 -0.04 2.12 2.01 2cbqE1 VAL 34 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 2cbqE1 VAL 34 HG23 0.10 0.01 -0.32 -0.04 0.95 0.71 2cbqE1 TYR 35 H -0.10 0.59 0.17 -0.55 8.29 8.41 2cbqE1 TYR 35 HA -0.01 0.16 0.77 -0.75 4.56 4.72 2cbqE1 TYR 35 HB2 -0.09 -0.04 0.04 -0.04 3.06 2.93 2cbqE1 TYR 35 HB3 -0.04 0.04 -0.22 -0.04 2.98 2.72 2cbqE1 TYR 35 HD2 0.05 0.01 -0.46 -0.04 7.15 6.71 2cbqE1 TYR 35 HE2 0.22 -0.03 -0.29 -0.04 6.85 6.71 2cbqE1 GLN 36 H -0.03 0.15 0.19 -0.55 8.47 8.23 2cbqE1 GLN 36 HA -0.14 0.27 0.87 -0.75 4.36 4.60 2cbqE1 GLN 36 HB2 -0.10 0.04 0.04 -0.04 2.15 2.10 2cbqE1 GLN 36 HB3 -0.36 -0.10 0.09 -0.04 2.02 1.62 2cbqE1 GLN 36 HG2 0.03 0.06 -0.04 -0.04 2.40 2.42 2cbqE1 GLN 36 HG3 0.01 0.05 -0.05 -0.04 2.39 2.36 2cbqE1 GLN 36 HE21 0.36 0.46 0.05 -0.04 6.97 7.80 2cbqE1 GLN 36 HE22 0.43 0.00 -0.11 -0.04 7.69 7.97 2cbqE1 ARG 37 H -0.07 0.67 0.40 -0.55 8.46 8.91 2cbqE1 ARG 37 HA 0.12 0.22 0.83 -0.75 4.34 4.76 2cbqE1 ARG 37 HB2 -0.03 -0.09 0.02 -0.04 1.90 1.76 2cbqE1 ARG 37 HB3 0.25 -0.01 -0.27 -0.04 1.80 1.74 2cbqE1 ARG 37 HG2 -0.22 0.01 -0.24 -0.04 1.67 1.18 2cbqE1 ARG 37 HG3 -0.18 -0.03 -0.27 -0.04 1.67 1.16 2cbqE1 ARG 37 HD2 -0.27 -0.03 -0.20 -0.04 3.22 2.68 2cbqE1 ARG 37 HD3 0.42 0.01 -0.21 -0.04 3.22 3.39 2cbqE1 ALA 38 H -0.13 0.36 0.32 -0.55 8.40 8.40 2cbqE1 ALA 38 HA -0.16 0.33 0.73 -0.75 4.34 4.48 2cbqE1 ALA 38 HB3 -0.06 -0.00 -0.23 -0.04 1.41 1.07 2cbqE1 ALA 39 H -0.12 0.39 0.15 -0.55 8.40 8.28 2cbqE1 ALA 39 HA 0.28 0.15 0.80 -0.75 4.34 4.81 2cbqE1 ALA 39 HB3 0.13 0.00 0.17 -0.04 1.41 1.67 2cbqE1 VAL 40 H -0.31 0.29 0.16 -0.55 8.24 7.84 2cbqE1 VAL 40 HA -0.28 0.05 0.42 -0.75 4.13 3.56 2cbqE1 VAL 40 HB -1.73 0.01 -0.04 -0.04 2.12 0.32 2cbqE1 VAL 40 HG13 -1.12 -0.00 -0.10 -0.04 0.97 -0.29 2cbqE1 VAL 40 HG23 -1.14 0.01 -0.19 -0.04 0.95 -0.40 2cbqE1 ASP 41 H -0.12 0.39 0.03 -0.55 8.40 8.14 2cbqE1 ASP 41 HA 0.04 0.18 0.66 -0.75 4.63 4.76 2cbqE1 ASP 41 HB2 0.14 0.01 -0.31 -0.04 2.71 2.51 2cbqE1 ASP 41 HB3 0.03 0.00 -0.19 -0.04 2.70 2.50 2cbqE1 THR 42 H 0.02 0.16 0.08 -0.55 8.28 7.99 2cbqE1 THR 42 HA -0.01 0.03 0.43 -0.75 4.39 4.09 2cbqE1 THR 42 HB 0.01 0.00 0.18 -0.04 4.32 4.47 2cbqE1 THR 42 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2cbqE1 GLY 43 H -0.05 0.14 0.28 -0.55 8.43 8.26 2cbqE1 GLY 43 HA2 -0.10 -0.00 0.31 -0.51 4.01 3.71 2cbqE1 GLY 43 HA3 -0.06 0.09 0.46 -0.51 4.01 3.99 2cbqE1 VAL 44 H -0.07 0.48 -0.06 -0.55 8.24 8.03 2cbqE1 VAL 44 HA -0.12 0.15 0.82 -0.75 4.13 4.22 2cbqE1 VAL 44 HB -0.07 -0.13 -0.11 -0.04 2.12 1.76 2cbqE1 VAL 44 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.66 2cbqE1 VAL 44 HG23 -0.00 0.05 -0.39 -0.04 0.95 0.57 2cbqE1 HIS 45 H -0.15 0.19 0.16 -0.55 8.41 8.07 2cbqE1 HIS 45 HA -0.20 0.30 1.18 -0.75 4.63 5.17 2cbqE1 HIS 45 HB2 -0.43 -0.03 0.08 -0.04 3.26 2.85 2cbqE1 HIS 45 HB3 -0.14 0.02 -0.10 -0.04 3.20 2.93 2cbqE1 HIS 45 HD2 -0.13 0.03 -0.06 -0.04 6.97 6.77 2cbqE1 HIS 45 HE1 -0.02 0.02 -0.13 -0.04 7.75 7.57 2cbqE1 ALA 46 H -0.15 0.48 0.36 -0.55 8.40 8.54 2cbqE1 ALA 46 HA 0.12 0.34 0.90 -0.75 4.34 4.95 2cbqE1 ALA 46 HB3 -0.18 -0.04 -0.08 -0.04 1.41 1.06 2cbqE1 SER 47 H 0.27 0.66 0.40 -0.55 8.46 9.25 2cbqE1 SER 47 HA 0.13 0.31 1.19 -0.75 4.49 5.37 2cbqE1 SER 47 HB2 0.06 -0.01 -0.02 -0.04 3.95 3.94 2cbqE1 SER 47 HB3 0.18 0.01 0.07 -0.04 3.93 4.15 2cbqE1 ASN 48 H -0.21 0.42 0.20 -0.55 8.53 8.39 2cbqE1 ASN 48 HA 0.04 0.33 0.93 -0.75 4.76 5.31 2cbqE1 ASN 48 HB2 -1.69 0.04 -0.09 -0.04 2.88 1.10 2cbqE1 ASN 48 HB3 -0.64 0.01 0.20 -0.04 2.79 2.33 2cbqE1 ASN 48 HD21 -0.04 0.07 -0.02 -0.04 7.03 7.00 2cbqE1 ASN 48 HD22 -0.17 0.08 0.06 -0.04 7.74 7.66 2cbqE1 PRO 49 HA -0.13 0.10 0.54 -0.51 4.44 4.43 2cbqE1 PRO 49 HB2 -0.22 0.07 0.01 -0.04 2.28 2.10 2cbqE1 PRO 49 HB3 -0.27 0.04 0.05 -0.04 2.02 1.80 2cbqE1 PRO 49 HG2 -0.15 0.01 0.04 -0.04 2.03 1.89 2cbqE1 PRO 49 HG3 -0.62 0.07 0.02 -0.04 2.03 1.45 2cbqE1 PRO 49 HD2 0.31 0.23 0.28 -0.04 3.68 4.46 2cbqE1 PRO 49 HD3 0.15 0.14 -0.06 -0.04 3.65 3.84 2cbqE1 ALA 50 H 0.02 0.09 -0.21 -0.55 8.40 7.76 2cbqE1 ALA 50 HA -0.00 0.09 0.36 -0.75 4.34 4.03 2cbqE1 ALA 50 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 2cbqE1 ASP 51 H -0.03 0.14 -0.32 -0.55 8.40 7.65 2cbqE1 ASP 51 HA 0.01 0.22 0.91 -0.75 4.63 5.02 2cbqE1 ASP 51 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.68 2cbqE1 ASP 51 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 2cbqE1 LEU 52 H -0.02 0.07 -0.16 -0.55 8.37 7.72 2cbqE1 LEU 52 HA 0.07 0.01 0.57 -0.75 4.35 4.24 2cbqE1 LEU 52 HB2 -0.07 -0.12 0.22 -0.04 1.64 1.62 2cbqE1 LEU 52 HB3 -0.04 0.22 0.21 -0.04 1.64 1.99 2cbqE1 LEU 52 HG -0.27 -0.07 -0.00 -0.04 1.64 1.26 2cbqE1 LEU 52 HD13 0.29 0.04 -0.29 -0.04 0.93 0.92 2cbqE1 LEU 52 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 2cbqE1 SER 53 H 0.18 0.68 0.47 -0.55 8.46 9.24 2cbqE1 SER 53 HA 0.12 0.10 0.74 -0.75 4.49 4.69 2cbqE1 SER 53 HB2 0.07 0.09 0.03 -0.04 3.95 4.10 2cbqE1 SER 53 HB3 0.09 0.02 0.14 -0.04 3.93 4.14 2cbqE1 SER 54 H 0.07 0.27 0.27 -0.55 8.46 8.53 2cbqE1 SER 54 HA 0.13 0.11 0.85 -0.75 4.49 4.82 2cbqE1 SER 54 HB2 -0.27 0.00 -0.00 -0.04 3.95 3.64 2cbqE1 SER 54 HB3 -0.02 -0.00 -0.25 -0.04 3.93 3.61 2cbqE1 VAL 55 H 0.00 0.52 0.30 -0.55 8.24 8.51 2cbqE1 VAL 55 HA 0.00 0.12 0.67 -0.75 4.13 4.17 2cbqE1 VAL 55 HB 0.05 0.03 -0.35 -0.04 2.12 1.80 2cbqE1 VAL 55 HG13 0.04 -0.01 -0.35 -0.04 0.97 0.62 2cbqE1 VAL 55 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 2cbqE1 THR 56 H 0.00 0.23 0.05 -0.55 8.28 8.02 2cbqE1 THR 56 HA 0.06 0.26 0.87 -0.75 4.39 4.82 2cbqE1 THR 56 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 2cbqE1 THR 56 HG23 -0.00 0.05 -0.35 -0.04 1.22 0.88 2cbqE1 ALA 57 H 0.14 0.49 0.00 -0.55 8.40 8.48 2cbqE1 ALA 57 HA -0.03 0.09 0.08 -0.75 4.34 3.73 2cbqE1 ALA 57 HB3 -0.00 -0.01 -0.23 -0.04 1.41 1.12 2cbqE1 ASP 58 H -0.02 0.48 0.33 -0.55 8.40 8.65 2cbqE1 ASP 58 HA -0.00 0.22 0.68 -0.75 4.63 4.77 2cbqE1 ASP 58 HB2 -0.01 -0.12 0.27 -0.04 2.71 2.81 2cbqE1 ASP 58 HB3 -0.01 0.15 0.21 -0.04 2.70 3.01 2cbqE1 ALA 59 H -0.01 0.19 0.18 -0.55 8.40 8.21 2cbqE1 ALA 59 HA -0.00 0.11 0.37 -0.75 4.34 4.06 2cbqE1 ALA 59 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 2cbqE1 ASN 60 H -0.01 -0.03 -0.42 -0.55 8.53 7.52 2cbqE1 ASN 60 HA -0.01 0.29 0.94 -0.75 4.76 5.23 2cbqE1 ASN 60 HB2 -0.01 -0.06 0.01 -0.04 2.88 2.78 2cbqE1 ASN 60 HB3 -0.01 0.06 0.16 -0.04 2.79 2.95 2cbqE1 ASN 60 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.97 2cbqE1 ASN 60 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.64 2cbqE1 GLY 61 H -0.01 0.58 -0.22 -0.55 8.43 8.23 2cbqE1 GLY 61 HA2 -0.02 0.02 0.04 -0.51 4.01 3.54 2cbqE1 GLY 61 HA3 -0.03 0.24 0.43 -0.51 4.01 4.14 2cbqE1 SER 62 H -0.03 -0.05 -0.04 -0.55 8.46 7.79 2cbqE1 SER 62 HA -0.07 0.45 1.04 -0.75 4.49 5.16 2cbqE1 SER 62 HB2 -0.03 -0.12 -0.02 -0.04 3.95 3.75 2cbqE1 SER 62 HB3 -0.03 0.06 0.10 -0.04 3.93 4.02 2cbqE1 ALA 63 H -0.05 0.53 0.30 -0.55 8.40 8.63 2cbqE1 ALA 63 HA -0.02 0.00 0.44 -0.75 4.34 4.01 2cbqE1 ALA 63 HB3 -0.03 0.07 -0.12 -0.04 1.41 1.30 2cbqE1 SER 64 H -0.01 0.22 0.25 -0.55 8.46 8.37 2cbqE1 SER 64 HA -0.01 0.42 1.06 -0.75 4.49 5.20 2cbqE1 SER 64 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2cbqE1 SER 64 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 2cbqE1 THR 65 H -0.00 0.50 0.34 -0.55 8.28 8.58 2cbqE1 THR 65 HA 0.00 0.01 0.50 -0.75 4.39 4.15 2cbqE1 THR 65 HB 0.01 0.08 -0.19 -0.04 4.32 4.17 2cbqE1 THR 65 HG23 0.03 0.06 -0.25 -0.04 1.22 1.02 2cbqE1 SER 66 H 0.01 0.11 0.21 -0.55 8.46 8.25 2cbqE1 SER 66 HA 0.01 0.32 0.89 -0.75 4.49 4.95 2cbqE1 SER 66 HB2 0.01 -0.00 0.04 -0.04 3.95 3.95 2cbqE1 SER 66 HB3 0.01 -0.03 0.04 -0.04 3.93 3.92 2cbqE1 LEU 67 H 0.01 0.39 0.29 -0.55 8.37 8.52 2cbqE1 LEU 67 HA 0.03 0.15 0.66 -0.75 4.35 4.43 2cbqE1 LEU 67 HB2 0.02 0.08 -0.21 -0.04 1.64 1.49 2cbqE1 LEU 67 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 2cbqE1 LEU 67 HG 0.01 -0.01 -0.56 -0.04 1.64 1.04 2cbqE1 LEU 67 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 2cbqE1 LEU 67 HD23 -0.01 -0.04 -0.31 -0.04 0.89 0.49 2cbqE1 THR 68 H 0.03 0.24 0.13 -0.55 8.28 8.13 2cbqE1 THR 68 HA 0.04 0.24 0.77 -0.75 4.39 4.68 2cbqE1 THR 68 HB 0.03 -0.01 0.14 -0.04 4.32 4.44 2cbqE1 THR 68 HG23 0.05 0.01 -0.20 -0.04 1.22 1.04 2cbqE1 VAL 69 H 0.07 0.73 0.23 -0.55 8.24 8.72 2cbqE1 VAL 69 HA 0.09 0.13 0.82 -0.75 4.13 4.41 2cbqE1 VAL 69 HB 0.24 0.00 -0.14 -0.04 2.12 2.19 2cbqE1 VAL 69 HG13 0.01 0.03 -0.21 -0.04 0.97 0.76 2cbqE1 VAL 69 HG23 0.10 0.08 -0.04 -0.04 0.95 1.05 2cbqE1 ARG 70 H 0.18 0.20 0.09 -0.55 8.46 8.38 2cbqE1 ARG 70 HA 0.09 0.03 0.97 -0.75 4.34 4.67 2cbqE1 ARG 70 HB2 0.26 -0.01 -0.11 -0.04 1.90 2.00 2cbqE1 ARG 70 HB3 0.12 0.11 0.12 -0.04 1.80 2.11 2cbqE1 ARG 70 HG2 0.07 0.05 -0.13 -0.04 1.67 1.61 2cbqE1 ARG 70 HG3 0.11 0.01 -0.01 -0.04 1.67 1.73 2cbqE1 ARG 70 HD2 0.06 -0.02 -0.00 -0.04 3.22 3.22 2cbqE1 ARG 70 HD3 0.08 0.02 -0.36 -0.04 3.22 2.91 2cbqE1 ARG 71 H -0.16 0.11 0.19 -0.55 8.46 8.05 2cbqE1 ARG 71 HA -1.18 0.16 0.50 -0.75 4.34 3.06 2cbqE1 ARG 71 HB2 -0.68 0.02 0.02 -0.04 1.90 1.22 2cbqE1 ARG 71 HB3 -0.25 -0.02 0.15 -0.04 1.80 1.64 2cbqE1 ARG 71 HG2 -0.21 -0.03 -0.26 -0.04 1.67 1.13 2cbqE1 ARG 71 HG3 -0.37 -0.00 -0.01 -0.04 1.67 1.25 2cbqE1 ARG 71 HD2 -0.13 -0.01 0.01 -0.04 3.22 3.05 2cbqE1 ARG 71 HD3 -0.10 -0.00 -0.04 -0.04 3.22 3.04 2cbqE1 SER 72 H -0.04 0.10 0.08 -0.55 8.46 8.05 2cbqE1 SER 72 HA -0.14 0.49 0.99 -0.75 4.49 5.07 2cbqE1 SER 72 HB2 -0.03 -0.03 0.01 -0.04 3.95 3.86 2cbqE1 SER 72 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.83 2cbqE1 PHE 73 H -0.30 0.41 0.27 -0.55 8.34 8.17 2cbqE1 PHE 73 HA 0.04 0.06 0.51 -0.75 4.62 4.47 2cbqE1 PHE 73 HB2 0.07 0.00 0.04 -0.04 3.15 3.22 2cbqE1 PHE 73 HB3 0.04 0.09 -0.24 -0.04 3.06 2.91 2cbqE1 PHE 73 HD2 0.07 0.13 -0.72 -0.04 7.28 6.72 2cbqE1 PHE 73 HE2 0.05 0.02 -0.41 -0.04 7.38 7.01 2cbqE1 PHE 73 HZ -0.00 0.04 -0.32 -0.04 7.32 7.00 2cbqE1 GLU 74 H 0.25 0.14 0.12 -0.55 8.60 8.56 2cbqE1 GLU 74 HA 0.05 0.02 0.41 -0.75 4.29 4.02 2cbqE1 GLU 74 HB2 0.20 -0.03 0.17 -0.04 2.09 2.38 2cbqE1 GLU 74 HB3 0.02 0.07 -0.06 -0.04 1.99 1.99 2cbqE1 GLU 74 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2cbqE1 GLU 74 HG3 0.06 -0.03 -0.01 -0.04 2.34 2.32 2cbqE1 GLY 75 H 0.12 0.79 0.30 -0.55 8.43 9.09 2cbqE1 GLY 75 HA2 0.50 0.41 0.67 -0.51 4.01 5.09 2cbqE1 GLY 75 HA3 0.30 -0.01 0.27 -0.51 4.01 4.05 2cbqE1 PHE 76 H 0.38 0.46 0.42 -0.55 8.34 9.04 2cbqE1 PHE 76 HA 0.17 0.12 1.05 -0.75 4.62 5.21 2cbqE1 PHE 76 HB2 0.05 -0.02 0.08 -0.04 3.15 3.22 2cbqE1 PHE 76 HB3 0.05 0.10 -0.04 -0.04 3.06 3.13 2cbqE1 PHE 76 HD2 0.07 0.13 -0.13 -0.04 7.28 7.31 2cbqE1 PHE 76 HE2 0.05 -0.01 -0.05 -0.04 7.38 7.33 2cbqE1 PHE 76 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.25 2cbqE1 LEU 77 H 0.25 0.74 0.25 -0.55 8.37 9.06 2cbqE1 LEU 77 HA 0.20 0.36 0.85 -0.75 4.35 5.01 2cbqE1 LEU 77 HB2 0.16 -0.17 0.09 -0.04 1.64 1.69 2cbqE1 LEU 77 HB3 0.11 -0.01 0.15 -0.04 1.64 1.85 2cbqE1 LEU 77 HG 0.24 0.12 -0.07 -0.04 1.64 1.89 2cbqE1 LEU 77 HD13 0.17 0.00 -0.06 -0.04 0.93 1.00 2cbqE1 LEU 77 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 2cbqE1 PHE 78 H 0.36 0.25 0.22 -0.55 8.34 8.61 2cbqE1 PHE 78 HA -0.06 0.11 0.33 -0.75 4.62 4.24 2cbqE1 PHE 78 HB2 0.00 -0.03 0.12 -0.04 3.15 3.20 2cbqE1 PHE 78 HB3 -0.03 0.07 0.04 -0.04 3.06 3.10 2cbqE1 PHE 78 HD2 -0.00 -0.03 -0.01 -0.04 7.28 7.20 2cbqE1 PHE 78 HE2 0.09 0.02 -0.12 -0.04 7.38 7.32 2cbqE1 PHE 78 HZ 0.27 0.00 -0.13 -0.04 7.32 7.42 2cbqE1 ASP 79 H 0.16 -0.01 -0.43 -0.55 8.40 7.56 2cbqE1 ASP 79 HA 0.07 0.23 0.68 -0.75 4.63 4.85 2cbqE1 ASP 79 HB2 0.06 0.06 0.13 -0.04 2.71 2.92 2cbqE1 ASP 79 HB3 0.08 -0.01 0.04 -0.04 2.70 2.77 2cbqE1 GLY 80 H 0.11 0.60 -0.32 -0.55 8.43 8.27 2cbqE1 GLY 80 HA2 0.09 0.03 0.25 -0.51 4.01 3.87 2cbqE1 GLY 80 HA3 0.06 0.15 0.53 -0.51 4.01 4.24 2cbqE1 THR 81 H 0.13 -0.02 -0.36 -0.55 8.28 7.48 2cbqE1 THR 81 HA 0.11 0.11 0.46 -0.75 4.39 4.31 2cbqE1 THR 81 HB 0.13 -0.12 0.03 -0.04 4.32 4.32 2cbqE1 THR 81 HG23 0.08 0.02 -0.23 -0.04 1.22 1.06 2cbqE1 ARG 82 H 0.08 0.16 0.19 -0.55 8.46 8.33 2cbqE1 ARG 82 HA -0.36 0.08 0.66 -0.75 4.34 3.97 2cbqE1 ARG 82 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 2cbqE1 ARG 82 HB3 -0.03 -0.02 0.21 -0.04 1.80 1.92 2cbqE1 ARG 82 HG2 -0.18 0.00 -0.25 -0.04 1.67 1.21 2cbqE1 ARG 82 HG3 -0.49 0.02 -0.06 -0.04 1.67 1.10 2cbqE1 ARG 82 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 2cbqE1 ARG 82 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 2cbqE1 TRP 83 H 0.03 0.43 0.32 -0.55 7.97 8.20 2cbqE1 TRP 83 HA -0.06 0.08 0.47 -0.75 4.62 4.35 2cbqE1 TRP 83 HB2 -0.01 -0.07 -0.13 -0.04 3.23 2.97 2cbqE1 TRP 83 HB3 -0.06 -0.01 -0.06 -0.04 3.23 3.06 2cbqE1 TRP 83 HD1 -0.01 -0.02 -0.12 -0.04 7.22 7.03 2cbqE1 TRP 83 HE1 -0.01 -0.00 -0.15 -0.04 10.20 10.00 2cbqE1 TRP 83 HE3 -0.09 0.13 -0.35 -0.04 7.59 7.23 2cbqE1 TRP 83 HZ2 -0.03 0.08 -0.07 -0.04 7.44 7.38 2cbqE1 TRP 83 HZ3 -0.12 0.20 -0.20 -0.04 7.13 6.97 2cbqE1 TRP 83 HH2 -0.06 -0.01 -0.02 -0.04 7.19 7.06 2cbqE1 GLY 84 H 0.04 0.31 0.20 -0.55 8.43 8.43 2cbqE1 GLY 84 HA2 -0.17 0.00 0.26 -0.51 4.01 3.59 2cbqE1 GLY 84 HA3 -0.40 0.25 0.86 -0.51 4.01 4.21 2cbqE1 THR 85 H -0.14 0.14 0.13 -0.55 8.28 7.87 2cbqE1 THR 85 HA -0.04 0.10 0.44 -0.75 4.39 4.13 2cbqE1 THR 85 HB -0.07 0.02 0.08 -0.04 4.32 4.30 2cbqE1 THR 85 HG23 -0.06 -0.02 -0.21 -0.04 1.22 0.89 2cbqE1 VAL 86 H -0.26 0.44 0.32 -0.55 8.24 8.19 2cbqE1 VAL 86 HA 0.05 0.16 0.85 -0.75 4.13 4.43 2cbqE1 VAL 86 HB -1.46 0.02 0.06 -0.04 2.12 0.69 2cbqE1 VAL 86 HG13 -0.32 -0.01 -0.34 -0.04 0.97 0.27 2cbqE1 VAL 86 HG23 -0.14 0.04 -0.17 -0.04 0.95 0.64 2cbqE1 ASP 87 H -0.05 0.23 0.08 -0.55 8.40 8.11 2cbqE1 ASP 87 HA -0.12 0.26 1.04 -0.75 4.63 5.04 2cbqE1 ASP 87 HB2 -0.05 0.04 -0.01 -0.04 2.71 2.65 2cbqE1 ASP 87 HB3 -0.03 0.01 0.20 -0.04 2.70 2.84 2cbqE1 CYS 88 H -0.12 0.96 0.29 -0.55 8.50 9.08 2cbqE1 CYS 88 HA 0.02 0.12 0.39 -0.75 4.58 4.36 2cbqE1 CYS 88 HB2 -0.18 -0.02 0.14 -0.04 2.97 2.87 2cbqE1 CYS 88 HB3 0.30 0.02 0.12 -0.04 2.97 3.37 2cbqE1 THR 89 H -0.05 -0.03 -0.55 -0.55 8.28 7.10 2cbqE1 THR 89 HA 0.04 0.08 0.44 -0.75 4.39 4.19 2cbqE1 THR 89 HB -0.02 -0.05 0.00 -0.04 4.32 4.22 2cbqE1 THR 89 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 2cbqE1 THR 90 H -0.00 0.14 -0.10 -0.55 8.28 7.77 2cbqE1 THR 90 HA 0.02 0.22 0.91 -0.75 4.39 4.78 2cbqE1 THR 90 HB 0.01 0.00 0.02 -0.04 4.32 4.32 2cbqE1 THR 90 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 2cbqE1 ALA 91 H -0.00 0.34 0.22 -0.55 8.40 8.41 2cbqE1 ALA 91 HA -0.00 0.07 0.47 -0.75 4.34 4.13 2cbqE1 ALA 91 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.23 2cbqE1 ALA 92 H -0.01 0.12 0.12 -0.55 8.40 8.09 2cbqE1 ALA 92 HA 0.02 0.20 0.63 -0.75 4.34 4.44 2cbqE1 ALA 92 HB3 0.00 -0.01 0.14 -0.04 1.41 1.51 2cbqE1 CYS 93 H 0.06 0.35 0.27 -0.55 8.50 8.63 2cbqE1 CYS 93 HA 0.03 0.26 1.00 -0.75 4.58 5.11 2cbqE1 CYS 93 HB2 0.19 0.06 0.12 -0.04 2.97 3.30 2cbqE1 CYS 93 HB3 0.18 -0.00 0.03 -0.04 2.97 3.14 2cbqE1 GLN 94 H -0.03 0.58 0.34 -0.55 8.47 8.82 2cbqE1 GLN 94 HA -0.03 0.22 0.74 -0.75 4.36 4.53 2cbqE1 GLN 94 HB2 -0.04 -0.07 -0.39 -0.04 2.15 1.62 2cbqE1 GLN 94 HB3 -0.02 0.02 -0.42 -0.04 2.02 1.55 2cbqE1 GLN 94 HG2 -0.10 0.02 -0.25 -0.04 2.40 2.03 2cbqE1 GLN 94 HG3 -0.10 -0.04 -0.36 -0.04 2.39 1.85 2cbqE1 GLN 94 HE21 0.06 0.01 -0.16 -0.04 6.97 6.84 2cbqE1 GLN 94 HE22 0.01 0.03 -0.27 -0.04 7.69 7.42 2cbqE1 VAL 95 H -0.07 0.62 0.20 -0.55 8.24 8.44 2cbqE1 VAL 95 HA -0.16 0.20 0.92 -0.75 4.13 4.34 2cbqE1 VAL 95 HB -0.07 0.01 0.11 -0.04 2.12 2.14 2cbqE1 VAL 95 HG13 -0.07 0.00 -0.27 -0.04 0.97 0.59 2cbqE1 VAL 95 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 2cbqE1 GLY 96 H -0.56 0.66 0.25 -0.55 8.43 8.23 2cbqE1 GLY 96 HA2 -0.12 0.14 0.71 -0.51 4.01 4.23 2cbqE1 GLY 96 HA3 -0.48 -0.02 0.15 -0.51 4.01 3.14 2cbqE1 LEU 97 H 0.08 0.29 -0.11 -0.55 8.37 8.09 2cbqE1 LEU 97 HA 0.24 0.43 0.77 -0.75 4.35 5.03 2cbqE1 LEU 97 HB2 0.04 -0.01 -0.24 -0.04 1.64 1.40 2cbqE1 LEU 97 HB3 0.09 0.00 0.05 -0.04 1.64 1.74 2cbqE1 LEU 97 HG 0.19 0.05 -0.23 -0.04 1.64 1.61 2cbqE1 LEU 97 HD13 0.02 -0.00 -0.27 -0.04 0.93 0.64 2cbqE1 LEU 97 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 2cbqE1 SER 98 H 0.50 0.47 0.08 -0.55 8.46 8.96 2cbqE1 SER 98 HA 0.30 0.40 0.93 -0.75 4.49 5.36 2cbqE1 SER 98 HB2 0.32 -0.08 -0.02 -0.04 3.95 4.13 2cbqE1 SER 98 HB3 0.26 0.01 -0.06 -0.04 3.93 4.10 2cbqE1 ASP 99 H 0.07 0.69 0.23 -0.55 8.40 8.83 2cbqE1 ASP 99 HA -0.35 0.25 0.79 -0.75 4.63 4.57 2cbqE1 ASP 99 HB2 -0.45 -0.04 0.24 -0.04 2.71 2.43 2cbqE1 ASP 99 HB3 -1.01 0.09 0.10 -0.04 2.70 1.85 2cbqE1 ALA 100 H -0.19 0.21 0.18 -0.55 8.40 8.06 2cbqE1 ALA 100 HA 0.13 0.12 0.33 -0.75 4.34 4.17 2cbqE1 ALA 100 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 2cbqE1 ALA 101 H -0.01 -0.04 -0.41 -0.55 8.40 7.39 2cbqE1 ALA 101 HA 0.04 0.25 0.86 -0.75 4.34 4.73 2cbqE1 ALA 101 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2cbqE1 GLY 102 H 0.07 0.39 -0.14 -0.55 8.43 8.21 2cbqE1 GLY 102 HA2 0.17 0.05 0.27 -0.51 4.01 3.99 2cbqE1 GLY 102 HA3 0.14 0.17 0.77 -0.51 4.01 4.58 2cbqE1 ASN 103 H 0.07 -0.11 -0.13 -0.55 8.53 7.81 2cbqE1 ASN 103 HA 0.10 0.21 0.57 -0.75 4.76 4.89 2cbqE1 ASN 103 HB2 0.08 -0.07 0.01 -0.04 2.88 2.85 2cbqE1 ASN 103 HB3 0.09 0.04 0.11 -0.04 2.79 2.99 2cbqE1 ASN 103 HD21 0.03 0.04 -0.03 -0.04 7.03 7.02 2cbqE1 ASN 103 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 2cbqE1 GLY 104 H 0.12 0.20 0.22 -0.55 8.43 8.43 2cbqE1 GLY 104 HA2 0.24 -0.07 0.32 -0.51 4.01 3.99 2cbqE1 GLY 104 HA3 0.27 0.33 0.79 -0.51 4.01 4.89 2cbqE1 PRO 105 HA 0.03 0.13 0.33 -0.51 4.44 4.42 2cbqE1 PRO 105 HB2 0.00 0.08 -0.24 -0.04 2.28 2.08 2cbqE1 PRO 105 HB3 -0.02 -0.05 -0.56 -0.04 2.02 1.35 2cbqE1 PRO 105 HG2 0.03 0.01 -0.14 -0.04 2.03 1.90 2cbqE1 PRO 105 HG3 -0.04 0.06 -0.13 -0.04 2.03 1.88 2cbqE1 PRO 105 HD2 0.08 0.18 0.16 -0.04 3.68 4.05 2cbqE1 PRO 105 HD3 -0.06 0.07 0.09 -0.04 3.65 3.70 2cbqE1 GLU 106 H 0.02 0.13 0.15 -0.55 8.60 8.36 2cbqE1 GLU 106 HA 0.05 0.04 0.54 -0.75 4.29 4.16 2cbqE1 GLU 106 HB2 0.02 -0.01 0.16 -0.04 2.09 2.22 2cbqE1 GLU 106 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 2cbqE1 GLU 106 HG2 0.02 0.09 0.01 -0.04 2.34 2.43 2cbqE1 GLU 106 HG3 0.03 -0.05 0.09 -0.04 2.34 2.36 2cbqE1 GLY 107 H 0.05 0.02 0.09 -0.55 8.43 8.05 2cbqE1 GLY 107 HA2 -0.00 0.15 0.28 -0.51 4.01 3.93 2cbqE1 GLY 107 HA3 0.02 -0.08 0.16 -0.51 4.01 3.61 2cbqE1 VAL 108 H -0.04 0.41 0.14 -0.55 8.24 8.21 2cbqE1 VAL 108 HA -0.02 0.17 1.00 -0.75 4.13 4.54 2cbqE1 VAL 108 HB -0.04 -0.07 0.15 -0.04 2.12 2.12 2cbqE1 VAL 108 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 2cbqE1 VAL 108 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 2cbqE1 ALA 109 H -0.02 0.14 0.09 -0.55 8.40 8.07 2cbqE1 ALA 109 HA -0.02 0.10 0.48 -0.75 4.34 4.15 2cbqE1 ALA 109 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2cbqE1 ILE 110 H -0.03 0.66 0.45 -0.55 8.25 8.78 2cbqE1 ILE 110 HA -0.10 0.26 1.01 -0.75 4.18 4.59 2cbqE1 ILE 110 HB -0.26 -0.01 -0.00 -0.04 1.89 1.58 2cbqE1 ILE 110 HG12 -0.01 -0.01 -0.32 -0.04 1.49 1.11 2cbqE1 ILE 110 HG13 -0.02 -0.00 -0.22 -0.04 1.21 0.93 2cbqE1 ILE 110 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.72 2cbqE1 ILE 110 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 2cbqE1 SER 111 H -0.20 0.79 0.43 -0.55 8.46 8.93 2cbqE1 SER 111 HA 0.00 0.19 0.87 -0.75 4.49 4.81 2cbqE1 SER 111 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 2cbqE1 SER 111 HB3 -0.02 0.02 -0.13 -0.04 3.93 3.76 2cbqE1 PHE 112 H 0.29 0.20 0.07 -0.55 8.34 8.35 2cbqE1 PHE 112 HA 0.01 0.05 0.70 -0.75 4.62 4.62 2cbqE1 PHE 112 HB2 0.01 0.05 -0.02 -0.04 3.15 3.16 2cbqE1 PHE 112 HB3 0.02 -0.00 0.03 -0.04 3.06 3.06 2cbqE1 PHE 112 HD2 0.02 0.03 -0.49 -0.04 7.28 6.81 2cbqE1 PHE 112 HE2 0.04 0.07 -0.38 -0.04 7.38 7.07 2cbqE1 PHE 112 HZ 0.06 0.04 -0.40 -0.04 7.32 6.98 2cbqE1 ASN 113 H 0.21 0.26 0.04 -0.55 8.53 8.50 2cbqE1 ASN 113 HA 0.06 0.24 0.76 -0.75 4.76 5.07 2cbqE1 ASN 113 HB2 0.05 0.04 -0.16 -0.04 2.88 2.77 2cbqE1 ASN 113 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 2cbqE1 ASN 113 HD21 0.02 -0.01 0.03 -0.04 7.03 7.04 2cbqE1 ASN 113 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76