============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 5 1.040 -10.169 -26.872 12.508 -99.200 -91.000 TRP6 5 1.020 -8.228 -27.270 11.332 -99.200 -91.000 TYR 42 0.840 -0.219 -23.113 5.867 -99.200 -91.000 PHE 50 1.000 -3.704 -13.711 8.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ci2A4 LEU 20 H -0.05 0.00 0.07 -0.55 8.37 7.84 3ci2A4 LEU 20 HA -0.07 -0.01 0.21 -0.75 4.35 3.72 3ci2A4 LEU 20 HB2 -0.05 0.00 0.06 -0.04 1.64 1.61 3ci2A4 LEU 20 HB3 -0.06 -0.00 0.01 -0.04 1.64 1.55 3ci2A4 LEU 20 HG -0.08 0.00 -0.10 -0.04 1.64 1.43 3ci2A4 LEU 20 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.88 3ci2A4 LEU 20 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3ci2A4 LYS 21 H -0.12 0.14 0.03 -0.55 8.42 7.91 3ci2A4 LYS 21 HA -0.32 0.24 0.78 -0.75 4.32 4.26 3ci2A4 LYS 21 HB2 -0.13 -0.04 0.09 -0.04 1.87 1.74 3ci2A4 LYS 21 HB3 -0.18 0.05 0.18 -0.04 1.79 1.81 3ci2A4 LYS 21 HG2 -0.20 -0.00 0.06 -0.04 1.46 1.28 3ci2A4 LYS 21 HG3 -0.13 0.05 0.07 -0.04 1.46 1.41 3ci2A4 LYS 21 HD2 -0.99 -0.03 0.11 -0.04 1.69 0.73 3ci2A4 LYS 21 HD3 -0.78 0.08 0.14 -0.04 1.68 1.08 3ci2A4 LYS 21 HE2 -0.21 -0.03 0.05 -0.04 2.99 2.76 3ci2A4 LYS 21 HE3 -0.13 0.01 0.02 -0.04 2.99 2.86 3ci2A4 THR 22 H -0.23 0.18 -0.61 -0.55 8.28 7.08 3ci2A4 THR 22 HA -0.23 0.22 0.70 -0.75 4.39 4.33 3ci2A4 THR 22 HB -0.04 0.26 0.30 -0.04 4.32 4.80 3ci2A4 THR 22 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.07 3ci2A4 GLU 23 H -0.78 0.19 -0.74 -0.55 8.60 6.72 3ci2A4 GLU 23 HA 0.05 0.23 0.72 -0.75 4.29 4.53 3ci2A4 GLU 23 HB2 -0.05 0.04 0.02 -0.04 2.09 2.07 3ci2A4 GLU 23 HB3 -0.09 0.04 -0.10 -0.04 1.99 1.79 3ci2A4 GLU 23 HG2 -0.20 -0.03 -0.03 -0.04 2.34 2.04 3ci2A4 GLU 23 HG3 -0.28 -0.01 -0.02 -0.04 2.34 1.99 3ci2A4 TRP 24 H 0.35 0.67 0.06 -0.55 7.97 8.50 3ci2A4 TRP 24 HA 0.00 0.14 0.81 -0.75 4.62 4.82 3ci2A4 TRP 24 HB2 0.01 0.01 0.01 -0.04 3.23 3.21 3ci2A4 TRP 24 HB3 0.00 -0.03 0.07 -0.04 3.23 3.23 3ci2A4 TRP 24 HD1 0.00 -0.05 -0.06 -0.04 7.22 7.07 3ci2A4 TRP 24 HE1 0.00 0.05 -0.07 -0.04 10.20 10.14 3ci2A4 TRP 24 HE3 0.01 0.05 -0.48 -0.04 7.59 7.13 3ci2A4 TRP 24 HZ2 0.00 0.00 0.02 -0.04 7.44 7.42 3ci2A4 TRP 24 HZ3 0.00 -0.11 -0.36 -0.04 7.13 6.63 3ci2A4 TRP 24 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 3ci2A4 PRO 25 HA 0.07 0.12 0.52 -0.51 4.44 4.64 3ci2A4 PRO 25 HB2 0.01 0.07 0.02 -0.04 2.28 2.33 3ci2A4 PRO 25 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3ci2A4 PRO 25 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.02 3ci2A4 PRO 25 HG3 -0.06 0.08 0.01 -0.04 2.03 2.01 3ci2A4 PRO 25 HD2 -0.15 0.29 -0.12 -0.04 3.68 3.65 3ci2A4 PRO 25 HD3 -0.07 0.04 -0.36 -0.04 3.65 3.22 3ci2A4 GLU 26 H 0.03 0.17 -0.08 -0.55 8.60 8.17 3ci2A4 GLU 26 HA 0.03 0.10 0.27 -0.75 4.29 3.94 3ci2A4 GLU 26 HB2 0.03 0.04 0.10 -0.04 2.09 2.21 3ci2A4 GLU 26 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 3ci2A4 GLU 26 HG2 0.09 0.07 -0.36 -0.04 2.34 2.10 3ci2A4 GLU 26 HG3 0.05 0.03 -0.05 -0.04 2.34 2.33 3ci2A4 LEU 27 H 0.13 0.07 -0.93 -0.55 8.37 7.10 3ci2A4 LEU 27 HA 0.06 0.24 0.86 -0.75 4.35 4.76 3ci2A4 LEU 27 HB2 0.07 -0.04 0.05 -0.04 1.64 1.69 3ci2A4 LEU 27 HB3 0.17 -0.07 -0.12 -0.04 1.64 1.58 3ci2A4 LEU 27 HG 0.26 0.13 -0.03 -0.04 1.64 1.97 3ci2A4 LEU 27 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.74 3ci2A4 LEU 27 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 3ci2A4 VAL 28 H 0.07 0.44 -0.17 -0.55 8.24 8.03 3ci2A4 VAL 28 HA 0.05 -0.01 0.48 -0.75 4.13 3.90 3ci2A4 VAL 28 HB 0.04 0.09 0.10 -0.04 2.12 2.32 3ci2A4 VAL 28 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 3ci2A4 VAL 28 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.96 3ci2A4 GLY 29 H 0.03 0.58 0.24 -0.55 8.43 8.74 3ci2A4 GLY 29 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 3ci2A4 GLY 29 HA3 0.02 0.13 0.57 -0.51 4.01 4.22 3ci2A4 LYS 30 H 0.02 0.24 -0.55 -0.55 8.42 7.58 3ci2A4 LYS 30 HA 0.01 0.14 0.76 -0.75 4.32 4.47 3ci2A4 LYS 30 HB2 0.02 0.27 0.05 -0.04 1.87 2.16 3ci2A4 LYS 30 HB3 0.00 -0.12 0.08 -0.04 1.79 1.71 3ci2A4 LYS 30 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.36 3ci2A4 LYS 30 HG3 0.02 0.02 -0.23 -0.04 1.46 1.22 3ci2A4 LYS 30 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 3ci2A4 LYS 30 HD3 0.03 0.23 -0.24 -0.04 1.68 1.66 3ci2A4 LYS 30 HE2 0.04 -0.01 0.06 -0.04 2.99 3.05 3ci2A4 LYS 30 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 3ci2A4 SER 31 H -0.00 0.14 0.17 -0.55 8.46 8.22 3ci2A4 SER 31 HA -0.01 0.36 1.03 -0.75 4.49 5.12 3ci2A4 SER 31 HB2 -0.01 -0.09 0.04 -0.04 3.95 3.84 3ci2A4 SER 31 HB3 -0.01 0.12 -0.00 -0.04 3.93 4.00 3ci2A4 VAL 32 H -0.02 0.74 0.40 -0.55 8.24 8.81 3ci2A4 VAL 32 HA -0.05 0.08 0.22 -0.75 4.13 3.63 3ci2A4 VAL 32 HB -0.04 0.16 0.28 -0.04 2.12 2.48 3ci2A4 VAL 32 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.93 3ci2A4 VAL 32 HG23 -0.07 0.00 -0.00 -0.04 0.95 0.84 3ci2A4 GLU 33 H -0.04 0.13 -0.04 -0.55 8.60 8.11 3ci2A4 GLU 33 HA -0.05 0.09 0.37 -0.75 4.29 3.94 3ci2A4 GLU 33 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 3ci2A4 GLU 33 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 3ci2A4 GLU 33 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.27 3ci2A4 GLU 33 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 3ci2A4 GLU 34 H -0.03 0.08 -0.44 -0.55 8.60 7.67 3ci2A4 GLU 34 HA -0.03 0.08 0.44 -0.75 4.29 4.03 3ci2A4 GLU 34 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 3ci2A4 GLU 34 HB3 -0.02 0.10 0.14 -0.04 1.99 2.17 3ci2A4 GLU 34 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 3ci2A4 GLU 34 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31 3ci2A4 ALA 35 H -0.04 0.69 0.00 -0.55 8.40 8.50 3ci2A4 ALA 35 HA -0.07 0.01 0.37 -0.75 4.34 3.90 3ci2A4 ALA 35 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34 3ci2A4 LYS 36 H -0.10 0.73 -0.23 -0.55 8.42 8.26 3ci2A4 LYS 36 HA -0.21 -0.05 0.33 -0.75 4.32 3.64 3ci2A4 LYS 36 HB2 -0.08 0.12 0.18 -0.04 1.87 2.05 3ci2A4 LYS 36 HB3 -0.10 0.03 0.03 -0.04 1.79 1.71 3ci2A4 LYS 36 HG2 -0.13 -0.04 -0.08 -0.04 1.46 1.17 3ci2A4 LYS 36 HG3 -0.11 0.09 -0.04 -0.04 1.46 1.36 3ci2A4 LYS 36 HD2 -0.08 -0.02 -0.30 -0.04 1.69 1.25 3ci2A4 LYS 36 HD3 -0.07 -0.17 -0.44 -0.04 1.68 0.96 3ci2A4 LYS 36 HE2 -0.06 -0.04 -0.07 -0.04 2.99 2.78 3ci2A4 LYS 36 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 3ci2A4 LYS 37 H -0.08 0.60 -0.16 -0.55 8.42 8.23 3ci2A4 LYS 37 HA -0.06 -0.01 0.28 -0.75 4.32 3.78 3ci2A4 LYS 37 HB2 -0.04 0.01 0.17 -0.04 1.87 1.97 3ci2A4 LYS 37 HB3 -0.04 0.13 0.24 -0.04 1.79 2.08 3ci2A4 LYS 37 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 3ci2A4 LYS 37 HG3 -0.02 -0.06 -0.00 -0.04 1.46 1.34 3ci2A4 LYS 37 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 3ci2A4 LYS 37 HD3 -0.01 0.10 -0.56 -0.04 1.68 1.16 3ci2A4 LYS 37 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3ci2A4 LYS 37 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 3ci2A4 VAL 38 H -0.08 0.64 -0.32 -0.55 8.24 7.93 3ci2A4 VAL 38 HA 0.00 0.02 0.52 -0.75 4.13 3.91 3ci2A4 VAL 38 HB -0.09 0.16 0.21 -0.04 2.12 2.36 3ci2A4 VAL 38 HG13 0.15 -0.03 -0.14 -0.04 0.97 0.91 3ci2A4 VAL 38 HG23 0.01 0.03 -0.04 -0.04 0.95 0.92 3ci2A4 ILE 39 H -0.30 0.84 0.10 -0.55 8.25 8.35 3ci2A4 ILE 39 HA -0.51 -0.02 0.35 -0.75 4.18 3.24 3ci2A4 ILE 39 HB -0.51 0.08 0.17 -0.04 1.89 1.59 3ci2A4 ILE 39 HG12 -2.86 -0.07 -0.06 -0.04 1.49 -1.54 3ci2A4 ILE 39 HG13 -0.68 0.24 0.08 -0.04 1.21 0.80 3ci2A4 ILE 39 HG23 -1.53 -0.03 -0.13 -0.04 0.93 -0.79 3ci2A4 ILE 39 HD13 -0.63 -0.04 -0.20 -0.04 0.88 -0.03 3ci2A4 LEU 40 H -0.18 0.78 0.03 -0.55 8.37 8.45 3ci2A4 LEU 40 HA -0.05 0.04 0.27 -0.75 4.35 3.86 3ci2A4 LEU 40 HB2 -0.07 0.14 0.02 -0.04 1.64 1.68 3ci2A4 LEU 40 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 3ci2A4 LEU 40 HG -0.09 -0.06 0.06 -0.04 1.64 1.52 3ci2A4 LEU 40 HD13 -0.12 -0.04 0.00 -0.04 0.93 0.74 3ci2A4 LEU 40 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.83 3ci2A4 GLN 41 H -0.03 0.21 -0.99 -0.55 8.47 7.11 3ci2A4 GLN 41 HA 0.02 -0.01 0.44 -0.75 4.36 4.06 3ci2A4 GLN 41 HB2 0.01 0.11 0.24 -0.04 2.15 2.47 3ci2A4 GLN 41 HB3 0.06 0.10 0.14 -0.04 2.02 2.28 3ci2A4 GLN 41 HG2 0.04 -0.09 0.04 -0.04 2.40 2.34 3ci2A4 GLN 41 HG3 0.04 -0.03 0.08 -0.04 2.39 2.44 3ci2A4 GLN 41 HE21 0.02 0.01 0.13 -0.04 6.97 7.09 3ci2A4 GLN 41 HE22 0.01 -0.05 0.04 -0.04 7.69 7.65 3ci2A4 ASP 42 H 0.10 0.39 -0.39 -0.55 8.40 7.95 3ci2A4 ASP 42 HA 0.13 0.04 0.67 -0.75 4.63 4.71 3ci2A4 ASP 42 HB2 0.38 -0.02 0.06 -0.04 2.71 3.08 3ci2A4 ASP 42 HB3 0.56 0.06 0.22 -0.04 2.70 3.50 3ci2A4 LYS 43 H 0.15 0.72 0.09 -0.55 8.42 8.82 3ci2A4 LYS 43 HA 0.09 0.15 0.82 -0.75 4.32 4.63 3ci2A4 LYS 43 HB2 0.25 -0.01 -0.05 -0.04 1.87 2.01 3ci2A4 LYS 43 HB3 0.14 0.00 0.11 -0.04 1.79 1.99 3ci2A4 LYS 43 HG2 0.07 -0.10 -0.06 -0.04 1.46 1.32 3ci2A4 LYS 43 HG3 0.09 0.01 -0.01 -0.04 1.46 1.50 3ci2A4 LYS 43 HD2 0.10 -0.02 -0.07 -0.04 1.69 1.66 3ci2A4 LYS 43 HD3 0.20 -0.03 -0.06 -0.04 1.68 1.75 3ci2A4 LYS 43 HE2 0.16 -0.02 -0.13 -0.04 2.99 2.95 3ci2A4 LYS 43 HE3 0.07 -0.07 -0.11 -0.04 2.99 2.84 3ci2A4 PRO 44 HA 0.01 0.29 0.39 -0.51 4.44 4.62 3ci2A4 PRO 44 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 3ci2A4 PRO 44 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 3ci2A4 PRO 44 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 3ci2A4 PRO 44 HG3 0.02 0.14 0.03 -0.04 2.03 2.17 3ci2A4 PRO 44 HD2 0.04 0.03 0.11 -0.04 3.68 3.82 3ci2A4 PRO 44 HD3 0.05 0.26 -0.64 -0.04 3.65 3.28 3ci2A4 GLU 45 H 0.02 0.02 -0.42 -0.55 8.60 7.67 3ci2A4 GLU 45 HA 0.00 0.07 0.43 -0.75 4.29 4.03 3ci2A4 GLU 45 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3ci2A4 GLU 45 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3ci2A4 GLU 45 HG2 0.03 -0.04 -0.04 -0.04 2.34 2.25 3ci2A4 GLU 45 HG3 0.03 -0.01 -0.14 -0.04 2.34 2.19 3ci2A4 ALA 46 H -0.01 0.75 -0.19 -0.55 8.40 8.40 3ci2A4 ALA 46 HA -0.01 0.18 0.41 -0.75 4.34 4.16 3ci2A4 ALA 46 HB3 -0.10 -0.04 0.02 -0.04 1.41 1.25 3ci2A4 GLN 47 H -0.02 0.88 0.57 -0.55 8.47 9.36 3ci2A4 GLN 47 HA -0.04 0.05 0.47 -0.75 4.36 4.09 3ci2A4 GLN 47 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.11 3ci2A4 GLN 47 HB3 -0.03 -0.09 0.12 -0.04 2.02 1.98 3ci2A4 GLN 47 HG2 -0.02 -0.09 0.05 -0.04 2.40 2.30 3ci2A4 GLN 47 HG3 -0.01 0.27 0.08 -0.04 2.39 2.68 3ci2A4 GLN 47 HE21 0.00 0.60 0.29 -0.04 6.97 7.83 3ci2A4 GLN 47 HE22 0.01 -0.18 0.10 -0.04 7.69 7.58 3ci2A4 ILE 48 H -0.07 0.74 -0.08 -0.55 8.25 8.29 3ci2A4 ILE 48 HA -0.08 -0.19 0.38 -0.75 4.18 3.54 3ci2A4 ILE 48 HB -0.11 0.04 0.11 -0.04 1.89 1.89 3ci2A4 ILE 48 HG12 -0.16 -0.21 0.02 -0.04 1.49 1.11 3ci2A4 ILE 48 HG13 -0.12 0.11 -0.17 -0.04 1.21 0.98 3ci2A4 ILE 48 HG23 -0.13 0.07 -0.10 -0.04 0.93 0.73 3ci2A4 ILE 48 HD13 -0.29 0.00 -0.02 -0.04 0.88 0.53 3ci2A4 ILE 49 H -0.09 0.18 0.20 -0.55 8.25 7.99 3ci2A4 ILE 49 HA -0.07 0.19 0.82 -0.75 4.18 4.37 3ci2A4 ILE 49 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 3ci2A4 ILE 49 HG12 -0.07 0.11 -0.23 -0.04 1.49 1.26 3ci2A4 ILE 49 HG13 -0.06 -0.02 -0.04 -0.04 1.21 1.05 3ci2A4 ILE 49 HG23 -0.07 0.05 -0.01 -0.04 0.93 0.85 3ci2A4 ILE 49 HD13 -0.05 0.04 -0.06 -0.04 0.88 0.77 3ci2A4 VAL 50 H -0.08 0.19 0.15 -0.55 8.24 7.95 3ci2A4 VAL 50 HA -0.11 0.08 0.71 -0.75 4.13 4.06 3ci2A4 VAL 50 HB -0.05 0.03 0.18 -0.04 2.12 2.24 3ci2A4 VAL 50 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.81 3ci2A4 VAL 50 HG23 -0.05 0.00 0.00 -0.04 0.95 0.86 3ci2A4 LEU 51 H -0.22 0.37 0.13 -0.55 8.37 8.10 3ci2A4 LEU 51 HA -0.11 0.21 0.81 -0.75 4.35 4.51 3ci2A4 LEU 51 HB2 -0.84 -0.02 -0.10 -0.04 1.64 0.64 3ci2A4 LEU 51 HB3 -1.28 0.02 -0.02 -0.04 1.64 0.31 3ci2A4 LEU 51 HG -0.19 0.02 -0.36 -0.04 1.64 1.06 3ci2A4 LEU 51 HD13 -0.27 -0.04 -0.09 -0.04 0.93 0.49 3ci2A4 LEU 51 HD23 0.08 0.05 0.01 -0.04 0.89 0.98 3ci2A4 PRO 52 HA 0.05 0.01 0.47 -0.51 4.44 4.46 3ci2A4 PRO 52 HB2 0.06 0.02 0.05 -0.04 2.28 2.37 3ci2A4 PRO 52 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 3ci2A4 PRO 52 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 3ci2A4 PRO 52 HG3 -0.00 -0.03 0.01 -0.04 2.03 1.97 3ci2A4 PRO 52 HD2 0.03 0.11 0.15 -0.04 3.68 3.93 3ci2A4 PRO 52 HD3 -0.03 0.23 -0.23 -0.04 3.65 3.58 3ci2A4 VAL 53 H 0.14 0.66 0.39 -0.55 8.24 8.88 3ci2A4 VAL 53 HA 0.36 -0.13 0.42 -0.75 4.13 4.03 3ci2A4 VAL 53 HB 0.09 -0.01 0.29 -0.04 2.12 2.45 3ci2A4 VAL 53 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 3ci2A4 VAL 53 HG23 0.16 -0.06 -0.17 -0.04 0.95 0.84 3ci2A4 GLY 54 H -0.11 0.08 0.12 -0.55 8.43 7.98 3ci2A4 GLY 54 HA2 -0.08 -0.02 0.38 -0.51 4.01 3.78 3ci2A4 GLY 54 HA3 0.00 0.22 0.80 -0.51 4.01 4.52 3ci2A4 THR 55 H 0.20 0.74 -0.15 -0.55 8.28 8.52 3ci2A4 THR 55 HA 0.08 0.04 0.41 -0.75 4.39 4.16 3ci2A4 THR 55 HB 0.47 0.02 -0.04 -0.04 4.32 4.73 3ci2A4 THR 55 HG23 0.14 -0.02 0.07 -0.04 1.22 1.36 3ci2A4 ILE 56 H -0.03 0.69 -0.02 -0.55 8.25 8.34 3ci2A4 ILE 56 HA -0.25 -0.12 0.17 -0.75 4.18 3.23 3ci2A4 ILE 56 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 3ci2A4 ILE 56 HG12 -0.08 0.32 0.14 -0.04 1.49 1.83 3ci2A4 ILE 56 HG13 -0.06 -0.03 0.06 -0.04 1.21 1.14 3ci2A4 ILE 56 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 3ci2A4 ILE 56 HD13 -0.16 -0.03 -0.00 -0.04 0.88 0.65 3ci2A4 VAL 57 H -0.13 0.06 0.18 -0.55 8.24 7.81 3ci2A4 VAL 57 HA 0.06 0.14 0.85 -0.75 4.13 4.42 3ci2A4 VAL 57 HB 0.11 -0.08 0.13 -0.04 2.12 2.24 3ci2A4 VAL 57 HG13 0.24 0.07 -0.02 -0.04 0.97 1.22 3ci2A4 VAL 57 HG23 0.27 0.02 -0.07 -0.04 0.95 1.13 3ci2A4 THR 58 H 0.05 0.07 0.14 -0.55 8.28 8.00 3ci2A4 THR 58 HA 0.02 0.17 0.53 -0.75 4.39 4.36 3ci2A4 THR 58 HB 0.04 -0.13 0.11 -0.04 4.32 4.29 3ci2A4 THR 58 HG23 0.02 0.03 0.01 -0.04 1.22 1.23 3ci2A4 MET 59 H 0.04 0.14 0.11 -0.55 8.47 8.21 3ci2A4 MET 59 HA 0.09 0.29 0.86 -0.75 4.52 5.00 3ci2A4 MET 59 HB2 0.03 0.01 0.07 -0.04 2.15 2.22 3ci2A4 MET 59 HB3 0.04 -0.02 0.10 -0.04 2.03 2.11 3ci2A4 MET 59 HG2 0.03 -0.01 0.06 -0.04 2.63 2.66 3ci2A4 MET 59 HG3 0.05 -0.02 0.17 -0.04 2.56 2.72 3ci2A4 MET 59 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 3ci2A4 GLU 60 H 0.07 -0.08 -0.66 -0.55 8.60 7.38 3ci2A4 GLU 60 HA 0.08 0.14 0.63 -0.75 4.29 4.38 3ci2A4 GLU 60 HB2 0.03 0.03 0.08 -0.04 2.09 2.18 3ci2A4 GLU 60 HB3 0.04 -0.00 0.04 -0.04 1.99 2.02 3ci2A4 GLU 60 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 3ci2A4 GLU 60 HG3 0.03 -0.11 -0.00 -0.04 2.34 2.21 3ci2A4 TYR 61 H 0.10 0.17 0.14 -0.55 8.29 8.16 3ci2A4 TYR 61 HA 0.03 0.23 0.72 -0.75 4.56 4.79 3ci2A4 TYR 61 HB2 0.03 0.15 -0.47 -0.04 3.06 2.73 3ci2A4 TYR 61 HB3 0.03 -0.04 -0.03 -0.04 2.98 2.89 3ci2A4 TYR 61 HD2 0.04 0.06 -0.05 -0.04 7.15 7.16 3ci2A4 TYR 61 HE2 0.05 0.14 -0.19 -0.04 6.85 6.80 3ci2A4 ARG 62 H -1.97 0.27 -0.01 -0.55 8.46 6.21 3ci2A4 ARG 62 HA -0.12 0.20 0.81 -0.75 4.34 4.47 3ci2A4 ARG 62 HB2 -0.28 0.03 0.14 -0.04 1.90 1.74 3ci2A4 ARG 62 HB3 -0.15 0.05 0.10 -0.04 1.80 1.77 3ci2A4 ARG 62 HG2 -0.45 -0.08 -0.13 -0.04 1.67 0.98 3ci2A4 ARG 62 HG3 -0.20 0.05 -0.06 -0.04 1.67 1.41 3ci2A4 ARG 62 HD2 -0.10 0.04 -0.10 -0.04 3.22 3.02 3ci2A4 ARG 62 HD3 -0.12 0.05 -0.10 -0.04 3.22 3.02 3ci2A4 ILE 63 H 0.25 0.23 -0.31 -0.55 8.25 7.87 3ci2A4 ILE 63 HA 0.44 0.08 0.38 -0.75 4.18 4.32 3ci2A4 ILE 63 HB 0.33 -0.06 0.06 -0.04 1.89 2.18 3ci2A4 ILE 63 HG12 0.08 0.01 -0.07 -0.04 1.49 1.46 3ci2A4 ILE 63 HG13 0.11 0.06 -0.08 -0.04 1.21 1.26 3ci2A4 ILE 63 HG23 0.10 0.02 -0.08 -0.04 0.93 0.92 3ci2A4 ILE 63 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.70 3ci2A4 ASP 64 H 0.07 0.02 -0.55 -0.55 8.40 7.39 3ci2A4 ASP 64 HA 0.04 0.06 0.38 -0.75 4.63 4.35 3ci2A4 ASP 64 HB2 0.00 0.06 0.05 -0.04 2.71 2.78 3ci2A4 ASP 64 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 3ci2A4 ARG 65 H 0.07 0.38 -0.60 -0.55 8.46 7.76 3ci2A4 ARG 65 HA -0.02 -0.02 0.21 -0.75 4.34 3.75 3ci2A4 ARG 65 HB2 -0.04 0.11 -0.27 -0.04 1.90 1.66 3ci2A4 ARG 65 HB3 -0.06 0.19 0.08 -0.04 1.80 1.97 3ci2A4 ARG 65 HG2 -0.07 0.09 -0.10 -0.04 1.67 1.55 3ci2A4 ARG 65 HG3 -0.07 0.10 0.20 -0.04 1.67 1.86 3ci2A4 ARG 65 HD2 -0.15 -0.08 -0.07 -0.04 3.22 2.87 3ci2A4 ARG 65 HD3 -0.10 -0.06 -0.03 -0.04 3.22 3.00 3ci2A4 VAL 66 H -0.05 0.07 0.02 -0.55 8.24 7.73 3ci2A4 VAL 66 HA 0.20 0.27 0.79 -0.75 4.13 4.63 3ci2A4 VAL 66 HB -0.21 -0.02 -0.09 -0.04 2.12 1.76 3ci2A4 VAL 66 HG13 -0.05 -0.03 -0.46 -0.04 0.97 0.40 3ci2A4 VAL 66 HG23 -0.28 0.01 -0.25 -0.04 0.95 0.39 3ci2A4 ARG 67 H 0.26 0.68 0.27 -0.55 8.46 9.11 3ci2A4 ARG 67 HA -0.05 0.05 0.58 -0.75 4.34 4.17 3ci2A4 ARG 67 HB2 0.39 0.05 0.14 -0.04 1.90 2.43 3ci2A4 ARG 67 HB3 0.22 -0.02 0.21 -0.04 1.80 2.16 3ci2A4 ARG 67 HG2 0.33 0.05 -0.02 -0.04 1.67 1.98 3ci2A4 ARG 67 HG3 -0.01 -0.06 -0.15 -0.04 1.67 1.42 3ci2A4 ARG 67 HD2 0.14 0.01 -0.04 -0.04 3.22 3.28 3ci2A4 ARG 67 HD3 -0.08 -0.01 -0.04 -0.04 3.22 3.06 3ci2A4 LEU 68 H -0.22 0.23 0.06 -0.55 8.37 7.90 3ci2A4 LEU 68 HA -0.05 0.20 0.82 -0.75 4.35 4.56 3ci2A4 LEU 68 HB2 -0.14 0.28 0.21 -0.04 1.64 1.95 3ci2A4 LEU 68 HB3 -0.10 -0.11 0.07 -0.04 1.64 1.46 3ci2A4 LEU 68 HG -0.05 0.02 -0.09 -0.04 1.64 1.48 3ci2A4 LEU 68 HD13 -0.10 0.07 -0.54 -0.04 0.93 0.32 3ci2A4 LEU 68 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.64 3ci2A4 PHE 69 H 0.00 0.24 -0.15 -0.55 8.34 7.88 3ci2A4 PHE 69 HA 0.01 0.46 1.04 -0.75 4.62 5.38 3ci2A4 PHE 69 HB2 0.03 0.04 0.09 -0.04 3.15 3.27 3ci2A4 PHE 69 HB3 0.02 -0.07 0.07 -0.04 3.06 3.03 3ci2A4 PHE 69 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 3ci2A4 PHE 69 HE2 0.02 0.03 -0.18 -0.04 7.38 7.20 3ci2A4 PHE 69 HZ 0.00 0.28 -0.02 -0.04 7.32 7.55 3ci2A4 VAL 70 H -0.01 0.59 0.29 -0.55 8.24 8.56 3ci2A4 VAL 70 HA 0.04 0.05 0.45 -0.75 4.13 3.92 3ci2A4 VAL 70 HB 0.00 -0.18 -0.42 -0.04 2.12 1.48 3ci2A4 VAL 70 HG13 -0.05 0.08 -0.12 -0.04 0.97 0.84 3ci2A4 VAL 70 HG23 -0.01 0.07 -0.16 -0.04 0.95 0.81 3ci2A4 ASP 71 H 0.03 0.28 0.08 -0.55 8.40 8.24 3ci2A4 ASP 71 HA 0.06 0.24 0.66 -0.75 4.63 4.83 3ci2A4 ASP 71 HB2 0.03 0.10 0.17 -0.04 2.71 2.97 3ci2A4 ASP 71 HB3 0.03 0.20 0.08 -0.04 2.70 2.98 3ci2A4 LYS 72 H 0.02 0.23 0.16 -0.55 8.42 8.28 3ci2A4 LYS 72 HA 0.02 0.22 0.74 -0.75 4.32 4.55 3ci2A4 LYS 72 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 3ci2A4 LYS 72 HB3 0.02 0.00 0.11 -0.04 1.79 1.88 3ci2A4 LYS 72 HG2 0.01 0.01 0.20 -0.04 1.46 1.64 3ci2A4 LYS 72 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 3ci2A4 LYS 72 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 3ci2A4 LYS 72 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3ci2A4 LYS 72 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 3ci2A4 LYS 72 HE3 0.01 -0.04 -0.14 -0.04 2.99 2.78 3ci2A4 LEU 73 H 0.02 -0.10 -0.47 -0.55 8.37 7.27 3ci2A4 LEU 73 HA 0.01 0.21 0.48 -0.75 4.35 4.30 3ci2A4 LEU 73 HB2 0.01 -0.09 0.05 -0.04 1.64 1.58 3ci2A4 LEU 73 HB3 0.01 0.06 0.15 -0.04 1.64 1.82 3ci2A4 LEU 73 HG 0.01 -0.19 -0.69 -0.04 1.64 0.73 3ci2A4 LEU 73 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3ci2A4 LEU 73 HD23 0.01 0.05 0.08 -0.04 0.89 0.98 3ci2A4 ASP 74 H 0.01 0.30 -0.16 -0.55 8.40 7.99 3ci2A4 ASP 74 HA -0.00 0.06 0.24 -0.75 4.63 4.18 3ci2A4 ASP 74 HB2 -0.01 0.03 0.13 -0.04 2.71 2.81 3ci2A4 ASP 74 HB3 -0.01 0.05 -0.17 -0.04 2.70 2.53 3ci2A4 ASN 75 H 0.01 -0.07 -0.74 -0.55 8.53 7.18 3ci2A4 ASN 75 HA 0.00 0.25 0.66 -0.75 4.76 4.92 3ci2A4 ASN 75 HB2 0.01 -0.11 -0.07 -0.04 2.88 2.67 3ci2A4 ASN 75 HB3 0.01 0.14 -0.33 -0.04 2.79 2.57 3ci2A4 ASN 75 HD21 0.00 0.47 0.09 -0.04 7.03 7.56 3ci2A4 ASN 75 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 3ci2A4 ILE 76 H 0.01 0.94 0.27 -0.55 8.25 8.93 3ci2A4 ILE 76 HA 0.03 -0.03 0.42 -0.75 4.18 3.85 3ci2A4 ILE 76 HB 0.03 -0.10 0.31 -0.04 1.89 2.09 3ci2A4 ILE 76 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.30 3ci2A4 ILE 76 HG13 0.00 0.14 0.11 -0.04 1.21 1.43 3ci2A4 ILE 76 HG23 0.06 0.02 -0.16 -0.04 0.93 0.80 3ci2A4 ILE 76 HD13 0.00 0.03 -0.07 -0.04 0.88 0.80 3ci2A4 ALA 77 H 0.06 0.31 0.43 -0.55 8.40 8.65 3ci2A4 ALA 77 HA 0.04 0.07 0.48 -0.75 4.34 4.18 3ci2A4 ALA 77 HB3 0.07 0.09 0.01 -0.04 1.41 1.53 3ci2A4 GLN 78 H 0.09 0.31 0.22 -0.55 8.47 8.55 3ci2A4 GLN 78 HA 0.06 0.16 0.82 -0.75 4.36 4.65 3ci2A4 GLN 78 HB2 0.07 -0.02 -0.03 -0.04 2.15 2.13 3ci2A4 GLN 78 HB3 0.14 -0.01 0.07 -0.04 2.02 2.19 3ci2A4 GLN 78 HG2 0.09 0.18 -0.01 -0.04 2.40 2.62 3ci2A4 GLN 78 HG3 0.05 -0.03 0.08 -0.04 2.39 2.45 3ci2A4 GLN 78 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 3ci2A4 GLN 78 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3ci2A4 VAL 79 H 0.06 0.07 0.10 -0.55 8.24 7.93 3ci2A4 VAL 79 HA 0.09 0.11 0.38 -0.75 4.13 3.96 3ci2A4 VAL 79 HB 0.06 -0.03 0.08 -0.04 2.12 2.18 3ci2A4 VAL 79 HG13 0.09 0.05 -0.23 -0.04 0.97 0.84 3ci2A4 VAL 79 HG23 0.05 0.00 0.06 -0.04 0.95 1.01 3ci2A4 PRO 80 HA 0.13 0.29 0.70 -0.51 4.44 5.05 3ci2A4 PRO 80 HB2 0.14 -0.06 -0.13 -0.04 2.28 2.19 3ci2A4 PRO 80 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 3ci2A4 PRO 80 HG2 0.09 0.03 -0.00 -0.04 2.03 2.10 3ci2A4 PRO 80 HG3 0.07 0.08 0.03 -0.04 2.03 2.18 3ci2A4 PRO 80 HD2 0.25 -0.13 0.08 -0.04 3.68 3.83 3ci2A4 PRO 80 HD3 0.13 0.12 0.15 -0.04 3.65 4.01 3ci2A4 ARG 81 H 0.19 0.31 0.23 -0.55 8.46 8.64 3ci2A4 ARG 81 HA 0.34 0.05 0.70 -0.75 4.34 4.68 3ci2A4 ARG 81 HB2 0.06 0.03 0.08 -0.04 1.90 2.03 3ci2A4 ARG 81 HB3 0.11 -0.03 -0.36 -0.04 1.80 1.48 3ci2A4 ARG 81 HG2 -0.01 -0.03 -0.30 -0.04 1.67 1.29 3ci2A4 ARG 81 HG3 -0.05 0.11 -0.34 -0.04 1.67 1.35 3ci2A4 ARG 81 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.02 3ci2A4 ARG 81 HD3 0.03 -0.04 -0.09 -0.04 3.22 3.08 3ci2A4 VAL 82 H 0.27 0.60 0.09 -0.55 8.24 8.64 3ci2A4 VAL 82 HA 0.20 0.17 0.77 -0.75 4.13 4.52 3ci2A4 VAL 82 HB 0.11 -0.10 0.23 -0.04 2.12 2.31 3ci2A4 VAL 82 HG13 0.13 0.02 -0.13 -0.04 0.97 0.94 3ci2A4 VAL 82 HG23 0.48 -0.01 -0.05 -0.04 0.95 1.33 3ci2A4 GLY 83 H -0.74 0.23 0.02 -0.55 8.43 7.39 3ci2A4 GLY 83 HA2 -0.90 -0.05 0.10 -0.51 4.01 2.65 3ci2A4 GLY 83 HA3 -0.37 0.25 0.57 -0.51 4.01 3.95