============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 15 0.840 -1.195 1.622 0.567 -99.200 -91.000 PHE 24 1.000 11.768 -13.460 -3.826 -99.200 -91.000 PHE 26 1.000 7.354 -9.027 -4.484 -99.200 -91.000 PHE 74 1.000 12.195 5.939 -1.045 -99.200 -91.000 PHE 80 1.000 22.787 6.142 6.436 -99.200 -91.000 PHE 83 1.000 17.024 4.273 8.029 -99.200 -91.000 TYR 87 0.840 18.005 -1.137 7.903 -99.200 -91.000 TYR 90 0.840 13.389 -2.865 15.246 -99.200 -91.000 PHE 91 1.000 16.312 -5.520 8.896 -99.200 -91.000 TYR 95 0.840 23.597 -6.709 9.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cvlA1 GLU 2 HA 0.03 -0.13 0.29 -0.75 4.29 3.73 2cvlA1 GLU 2 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 2cvlA1 GLU 2 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 2cvlA1 GLU 2 HG2 0.03 0.11 -0.30 -0.04 2.34 2.14 2cvlA1 GLU 2 HG3 0.02 -0.05 0.02 -0.04 2.34 2.30 2cvlA1 ALA 3 H 0.03 0.05 0.15 -0.55 8.40 8.08 2cvlA1 ALA 3 HA 0.05 0.17 0.77 -0.75 4.34 4.58 2cvlA1 ALA 3 HB3 0.02 -0.02 0.10 -0.04 1.41 1.48 2cvlA1 VAL 4 H 0.06 0.69 0.37 -0.55 8.24 8.81 2cvlA1 VAL 4 HA 0.03 0.17 0.76 -0.75 4.13 4.34 2cvlA1 VAL 4 HB 0.06 -0.12 0.03 -0.04 2.12 2.05 2cvlA1 VAL 4 HG13 0.03 0.04 -0.29 -0.04 0.97 0.71 2cvlA1 VAL 4 HG23 0.05 0.04 -0.23 -0.04 0.95 0.77 2cvlA1 LYS 5 H 0.02 0.31 0.13 -0.55 8.42 8.33 2cvlA1 LYS 5 HA 0.02 0.10 0.90 -0.75 4.32 4.59 2cvlA1 LYS 5 HB2 0.01 0.01 -0.16 -0.04 1.87 1.69 2cvlA1 LYS 5 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2cvlA1 LYS 5 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 2cvlA1 LYS 5 HG3 -0.01 0.00 0.09 -0.04 1.46 1.50 2cvlA1 LYS 5 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2cvlA1 LYS 5 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2cvlA1 LYS 5 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2cvlA1 LYS 5 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2cvlA1 THR 6 H 0.02 0.31 0.17 -0.55 8.28 8.23 2cvlA1 THR 6 HA 0.01 0.17 0.81 -0.75 4.39 4.63 2cvlA1 THR 6 HB 0.02 0.12 -0.14 -0.04 4.32 4.28 2cvlA1 THR 6 HG23 0.02 0.02 -0.20 -0.04 1.22 1.03 2cvlA1 ASP 7 H 0.01 0.18 0.16 -0.55 8.40 8.20 2cvlA1 ASP 7 HA 0.01 0.27 0.74 -0.75 4.63 4.89 2cvlA1 ASP 7 HB2 0.01 0.02 0.13 -0.04 2.71 2.82 2cvlA1 ASP 7 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 2cvlA1 ARG 8 H 0.01 0.01 -0.22 -0.55 8.46 7.72 2cvlA1 ARG 8 HA 0.01 0.11 0.56 -0.75 4.34 4.27 2cvlA1 ARG 8 HB2 0.01 0.02 -0.00 -0.04 1.90 1.89 2cvlA1 ARG 8 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 2cvlA1 ARG 8 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 2cvlA1 ARG 8 HG3 0.01 -0.11 -0.00 -0.04 1.67 1.53 2cvlA1 ARG 8 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2cvlA1 ARG 8 HD3 0.01 0.04 0.01 -0.04 3.22 3.23 2cvlA1 ALA 9 H 0.02 0.23 -0.57 -0.55 8.40 7.53 2cvlA1 ALA 9 HA 0.02 0.18 0.63 -0.75 4.34 4.41 2cvlA1 ALA 9 HB3 0.03 0.00 -0.08 -0.04 1.41 1.32 2cvlA1 PRO 10 HA 0.02 0.08 0.39 -0.51 4.44 4.42 2cvlA1 PRO 10 HB2 0.05 -0.02 0.02 -0.04 2.28 2.29 2cvlA1 PRO 10 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.00 2cvlA1 PRO 10 HG2 0.03 0.02 0.03 -0.04 2.03 2.08 2cvlA1 PRO 10 HG3 0.03 0.13 -0.48 -0.04 2.03 1.66 2cvlA1 PRO 10 HD2 0.04 0.07 0.14 -0.04 3.68 3.88 2cvlA1 PRO 10 HD3 0.02 0.13 0.08 -0.04 3.65 3.85 2cvlA1 ALA 11 H 0.01 0.10 0.20 -0.55 8.40 8.17 2cvlA1 ALA 11 HA 0.00 0.05 0.50 -0.75 4.34 4.13 2cvlA1 ALA 11 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2cvlA1 ALA 12 H -0.05 0.06 0.20 -0.55 8.40 8.05 2cvlA1 ALA 12 HA -0.05 0.07 0.43 -0.75 4.34 4.04 2cvlA1 ALA 12 HB3 -0.46 -0.01 0.07 -0.04 1.41 0.97 2cvlA1 ILE 13 H 0.01 0.20 0.11 -0.55 8.25 8.02 2cvlA1 ILE 13 HA -0.09 0.12 0.87 -0.75 4.18 4.33 2cvlA1 ILE 13 HB 0.06 -0.02 0.20 -0.04 1.89 2.08 2cvlA1 ILE 13 HG12 -0.01 -0.01 -0.13 -0.04 1.49 1.29 2cvlA1 ILE 13 HG13 0.01 0.27 -0.17 -0.04 1.21 1.28 2cvlA1 ILE 13 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2cvlA1 ILE 13 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2cvlA1 GLY 14 H -0.15 0.28 0.09 -0.55 8.43 8.10 2cvlA1 GLY 14 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 2cvlA1 GLY 14 HA3 0.11 0.20 0.78 -0.51 4.01 4.60 2cvlA1 PRO 15 HA -0.02 0.13 0.56 -0.51 4.44 4.60 2cvlA1 PRO 15 HB2 0.04 0.02 0.20 -0.04 2.28 2.51 2cvlA1 PRO 15 HB3 0.02 -0.00 0.10 -0.04 2.02 2.09 2cvlA1 PRO 15 HG2 0.10 0.05 0.07 -0.04 2.03 2.21 2cvlA1 PRO 15 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2cvlA1 PRO 15 HD2 0.13 0.14 0.15 -0.04 3.68 4.05 2cvlA1 PRO 15 HD3 0.04 0.08 0.14 -0.04 3.65 3.87 2cvlA1 TYR 16 H -0.27 0.62 -0.05 -0.55 8.29 8.03 2cvlA1 TYR 16 HA 0.01 0.06 0.49 -0.75 4.56 4.37 2cvlA1 TYR 16 HB2 0.01 0.03 0.03 -0.04 3.06 3.09 2cvlA1 TYR 16 HB3 0.00 0.07 -0.27 -0.04 2.98 2.75 2cvlA1 TYR 16 HD2 0.01 0.07 -0.49 -0.04 7.15 6.70 2cvlA1 TYR 16 HE2 0.01 0.13 -0.20 -0.04 6.85 6.75 2cvlA1 ALA 17 H 0.16 0.16 0.11 -0.55 8.40 8.29 2cvlA1 ALA 17 HA -0.01 0.16 0.88 -0.75 4.34 4.62 2cvlA1 ALA 17 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 2cvlA1 GLN 18 H 0.05 0.22 0.26 -0.55 8.47 8.46 2cvlA1 GLN 18 HA 0.18 0.06 0.40 -0.75 4.36 4.25 2cvlA1 GLN 18 HB2 0.06 0.12 0.15 -0.04 2.15 2.44 2cvlA1 GLN 18 HB3 0.08 0.00 0.03 -0.04 2.02 2.09 2cvlA1 GLN 18 HG2 0.08 0.15 0.05 -0.04 2.40 2.64 2cvlA1 GLN 18 HG3 0.04 -0.12 0.21 -0.04 2.39 2.48 2cvlA1 GLN 18 HE21 0.02 0.30 -0.02 -0.04 6.97 7.24 2cvlA1 GLN 18 HE22 0.04 0.49 -0.20 -0.04 7.69 7.98 2cvlA1 ALA 19 H 0.09 0.23 0.00 -0.55 8.40 8.17 2cvlA1 ALA 19 HA 0.13 0.26 0.66 -0.75 4.34 4.64 2cvlA1 ALA 19 HB3 0.09 0.00 -0.12 -0.04 1.41 1.34 2cvlA1 VAL 20 H 0.18 0.57 0.34 -0.55 8.24 8.78 2cvlA1 VAL 20 HA 0.10 0.29 1.02 -0.75 4.13 4.78 2cvlA1 VAL 20 HB 0.17 -0.07 0.08 -0.04 2.12 2.26 2cvlA1 VAL 20 HG13 0.10 0.01 -0.26 -0.04 0.97 0.78 2cvlA1 VAL 20 HG23 0.07 -0.03 -0.17 -0.04 0.95 0.78 2cvlA1 LYS 21 H 0.10 0.78 0.30 -0.55 8.42 9.05 2cvlA1 LYS 21 HA 0.13 0.20 1.02 -0.75 4.32 4.92 2cvlA1 LYS 21 HB2 0.06 0.03 0.20 -0.04 1.87 2.13 2cvlA1 LYS 21 HB3 0.06 -0.05 0.06 -0.04 1.79 1.82 2cvlA1 LYS 21 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 2cvlA1 LYS 21 HG3 0.06 -0.06 -0.08 -0.04 1.46 1.34 2cvlA1 LYS 21 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 2cvlA1 LYS 21 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.60 2cvlA1 LYS 21 HE2 0.03 -0.13 0.00 -0.04 2.99 2.85 2cvlA1 LYS 21 HE3 0.02 0.11 0.04 -0.04 2.99 3.12 2cvlA1 ALA 22 H 0.22 0.71 0.32 -0.55 8.40 9.11 2cvlA1 ALA 22 HA 0.12 0.03 0.51 -0.75 4.34 4.25 2cvlA1 ALA 22 HB3 0.17 0.06 -0.07 -0.04 1.41 1.52 2cvlA1 GLY 23 H 0.11 0.19 0.16 -0.55 8.43 8.34 2cvlA1 GLY 23 HA2 0.11 0.03 0.36 -0.51 4.01 4.00 2cvlA1 GLY 23 HA3 0.23 0.08 0.38 -0.51 4.01 4.19 2cvlA1 GLY 24 H 0.06 0.07 -0.33 -0.55 8.43 7.68 2cvlA1 GLY 24 HA2 -0.09 0.01 0.28 -0.51 4.01 3.71 2cvlA1 GLY 24 HA3 -0.19 0.13 0.64 -0.51 4.01 4.08 2cvlA1 PHE 25 H 0.17 0.49 -0.18 -0.55 8.34 8.27 2cvlA1 PHE 25 HA -0.12 0.15 1.13 -0.75 4.62 5.02 2cvlA1 PHE 25 HB2 -0.30 0.06 0.01 -0.04 3.15 2.87 2cvlA1 PHE 25 HB3 -0.65 -0.00 0.07 -0.04 3.06 2.43 2cvlA1 PHE 25 HD2 -0.06 0.09 -0.17 -0.04 7.28 7.09 2cvlA1 PHE 25 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2cvlA1 PHE 25 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 2cvlA1 VAL 26 H -0.07 0.68 0.29 -0.55 8.24 8.59 2cvlA1 VAL 26 HA 0.05 0.30 0.99 -0.75 4.13 4.72 2cvlA1 VAL 26 HB -0.00 -0.10 -0.01 -0.04 2.12 1.96 2cvlA1 VAL 26 HG13 0.05 -0.00 -0.29 -0.04 0.97 0.69 2cvlA1 VAL 26 HG23 0.01 0.00 -0.30 -0.04 0.95 0.62 2cvlA1 PHE 27 H 0.28 0.74 0.32 -0.55 8.34 9.13 2cvlA1 PHE 27 HA 0.05 0.15 0.99 -0.75 4.62 5.05 2cvlA1 PHE 27 HB2 0.05 -0.04 0.20 -0.04 3.15 3.32 2cvlA1 PHE 27 HB3 0.03 0.02 0.04 -0.04 3.06 3.11 2cvlA1 PHE 27 HD2 0.03 0.10 -0.03 -0.04 7.28 7.33 2cvlA1 PHE 27 HE2 -0.01 0.05 -0.08 -0.04 7.38 7.30 2cvlA1 PHE 27 HZ -0.09 -0.01 -0.08 -0.04 7.32 7.11 2cvlA1 VAL 28 H 0.11 0.69 0.37 -0.55 8.24 8.87 2cvlA1 VAL 28 HA 0.11 0.18 1.12 -0.75 4.13 4.78 2cvlA1 VAL 28 HB 0.08 -0.12 0.15 -0.04 2.12 2.19 2cvlA1 VAL 28 HG13 0.08 0.10 -0.03 -0.04 0.97 1.08 2cvlA1 VAL 28 HG23 0.06 -0.01 -0.24 -0.04 0.95 0.73 2cvlA1 SER 29 H 0.10 0.63 0.29 -0.55 8.46 8.94 2cvlA1 SER 29 HA 0.03 -0.05 0.44 -0.75 4.49 4.16 2cvlA1 SER 29 HB2 0.11 0.06 0.10 -0.04 3.95 4.17 2cvlA1 SER 29 HB3 -0.12 -0.07 0.06 -0.04 3.93 3.75 2cvlA1 GLY 30 H -0.05 0.02 0.14 -0.55 8.43 7.99 2cvlA1 GLY 30 HA2 0.07 0.12 0.25 -0.51 4.01 3.93 2cvlA1 GLY 30 HA3 -0.00 -0.07 0.23 -0.51 4.01 3.66 2cvlA1 GLN 31 H 0.07 0.61 0.40 -0.55 8.47 9.01 2cvlA1 GLN 31 HA 0.04 0.15 0.96 -0.75 4.36 4.76 2cvlA1 GLN 31 HB2 0.06 -0.04 0.22 -0.04 2.15 2.35 2cvlA1 GLN 31 HB3 0.04 0.04 0.14 -0.04 2.02 2.21 2cvlA1 GLN 31 HG2 0.06 0.22 0.03 -0.04 2.40 2.67 2cvlA1 GLN 31 HG3 0.05 -0.10 -0.08 -0.04 2.39 2.22 2cvlA1 GLN 31 HE21 0.10 -0.08 -0.07 -0.04 6.97 6.88 2cvlA1 GLN 31 HE22 0.07 0.26 -0.12 -0.04 7.69 7.86 2cvlA1 ILE 32 H 0.04 0.19 0.23 -0.55 8.25 8.16 2cvlA1 ILE 32 HA 0.04 0.30 1.00 -0.75 4.18 4.78 2cvlA1 ILE 32 HB 0.02 0.03 0.12 -0.04 1.89 2.02 2cvlA1 ILE 32 HG12 0.03 0.01 0.02 -0.04 1.49 1.51 2cvlA1 ILE 32 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.96 2cvlA1 ILE 32 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2cvlA1 ILE 32 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 2cvlA1 PRO 33 HA 0.03 0.15 0.42 -0.51 4.44 4.53 2cvlA1 PRO 33 HB2 0.03 0.03 0.32 -0.04 2.28 2.61 2cvlA1 PRO 33 HB3 0.03 0.04 0.28 -0.04 2.02 2.33 2cvlA1 PRO 33 HG2 0.04 -0.18 0.17 -0.04 2.03 2.01 2cvlA1 PRO 33 HG3 0.05 0.15 0.05 -0.04 2.03 2.23 2cvlA1 PRO 33 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 2cvlA1 PRO 33 HD3 0.04 0.44 0.36 -0.04 3.65 4.45 2cvlA1 LEU 34 H 0.03 0.65 -0.00 -0.55 8.37 8.50 2cvlA1 LEU 34 HA 0.02 0.16 0.93 -0.75 4.35 4.71 2cvlA1 LEU 34 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 2cvlA1 LEU 34 HB3 0.02 0.06 -0.07 -0.04 1.64 1.62 2cvlA1 LEU 34 HG 0.03 -0.11 -0.23 -0.04 1.64 1.28 2cvlA1 LEU 34 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 2cvlA1 LEU 34 HD23 0.02 0.03 -0.19 -0.04 0.89 0.71 2cvlA1 ALA 35 H 0.02 0.70 0.20 -0.55 8.40 8.77 2cvlA1 ALA 35 HA 0.02 0.23 0.59 -0.75 4.34 4.41 2cvlA1 ALA 35 HB3 0.01 -0.05 0.07 -0.04 1.41 1.40 2cvlA1 PRO 36 HA 0.02 0.07 0.04 -0.51 4.44 4.06 2cvlA1 PRO 36 HB2 0.01 -0.08 0.01 -0.04 2.28 2.18 2cvlA1 PRO 36 HB3 0.01 0.28 -0.08 -0.04 2.02 2.19 2cvlA1 PRO 36 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2cvlA1 PRO 36 HG3 0.01 0.23 -0.17 -0.04 2.03 2.06 2cvlA1 PRO 36 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 2cvlA1 PRO 36 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2cvlA1 ASP 37 H 0.01 0.05 -0.24 -0.55 8.40 7.68 2cvlA1 ASP 37 HA 0.01 0.19 0.54 -0.75 4.63 4.62 2cvlA1 ASP 37 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 2cvlA1 ASP 37 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2cvlA1 GLY 38 H 0.01 0.49 -0.55 -0.55 8.43 7.84 2cvlA1 GLY 38 HA2 0.02 0.08 0.25 -0.51 4.01 3.84 2cvlA1 GLY 38 HA3 0.01 0.16 0.73 -0.51 4.01 4.40 2cvlA1 SER 39 H 0.01 -0.04 -0.19 -0.55 8.46 7.69 2cvlA1 SER 39 HA 0.01 0.09 0.47 -0.75 4.49 4.30 2cvlA1 SER 39 HB2 0.01 -0.07 0.01 -0.04 3.95 3.86 2cvlA1 SER 39 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 2cvlA1 LEU 40 H 0.01 0.10 0.18 -0.55 8.37 8.12 2cvlA1 LEU 40 HA 0.02 0.21 0.78 -0.75 4.35 4.60 2cvlA1 LEU 40 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2cvlA1 LEU 40 HB3 0.01 -0.08 0.13 -0.04 1.64 1.66 2cvlA1 LEU 40 HG 0.01 0.01 -0.33 -0.04 1.64 1.29 2cvlA1 LEU 40 HD13 0.02 0.04 -0.06 -0.04 0.93 0.88 2cvlA1 LEU 40 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 2cvlA1 VAL 41 H 0.02 0.82 0.35 -0.55 8.24 8.87 2cvlA1 VAL 41 HA 0.02 0.04 0.83 -0.75 4.13 4.26 2cvlA1 VAL 41 HB 0.02 0.09 0.19 -0.04 2.12 2.37 2cvlA1 VAL 41 HG13 0.02 0.00 -0.17 -0.04 0.97 0.79 2cvlA1 VAL 41 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 2cvlA1 GLU 42 H 0.02 0.10 0.10 -0.55 8.60 8.27 2cvlA1 GLU 42 HA 0.02 0.21 0.76 -0.75 4.29 4.53 2cvlA1 GLU 42 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2cvlA1 GLU 42 HB3 0.01 -0.11 0.19 -0.04 1.99 2.04 2cvlA1 GLU 42 HG2 0.01 0.09 -0.09 -0.04 2.34 2.31 2cvlA1 GLU 42 HG3 0.01 0.02 -0.23 -0.04 2.34 2.11 2cvlA1 GLY 43 H 0.02 0.14 0.17 -0.55 8.43 8.21 2cvlA1 GLY 43 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 2cvlA1 GLY 43 HA3 0.02 0.19 0.90 -0.51 4.01 4.61 2cvlA1 ASP 44 H 0.02 0.09 0.16 -0.55 8.40 8.13 2cvlA1 ASP 44 HA 0.03 0.20 0.52 -0.75 4.63 4.62 2cvlA1 ASP 44 HB2 0.03 -0.05 0.20 -0.04 2.71 2.85 2cvlA1 ASP 44 HB3 0.02 0.10 0.15 -0.04 2.70 2.93 2cvlA1 ILE 45 H 0.04 0.19 0.18 -0.55 8.25 8.11 2cvlA1 ILE 45 HA 0.07 0.11 0.36 -0.75 4.18 3.96 2cvlA1 ILE 45 HB 0.06 0.04 0.18 -0.04 1.89 2.14 2cvlA1 ILE 45 HG12 0.15 0.17 0.06 -0.04 1.49 1.83 2cvlA1 ILE 45 HG13 0.16 0.00 -0.22 -0.04 1.21 1.11 2cvlA1 ILE 45 HG23 0.06 0.01 0.04 -0.04 0.93 1.00 2cvlA1 ILE 45 HD13 0.12 0.01 -0.00 -0.04 0.88 0.97 2cvlA1 ARG 46 H 0.04 0.02 -0.26 -0.55 8.46 7.71 2cvlA1 ARG 46 HA 0.05 0.16 0.37 -0.75 4.34 4.16 2cvlA1 ARG 46 HB2 0.03 -0.07 0.05 -0.04 1.90 1.86 2cvlA1 ARG 46 HB3 0.03 0.10 -0.02 -0.04 1.80 1.86 2cvlA1 ARG 46 HG2 0.02 0.14 0.01 -0.04 1.67 1.80 2cvlA1 ARG 46 HG3 0.03 -0.13 0.02 -0.04 1.67 1.54 2cvlA1 ARG 46 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2cvlA1 ARG 46 HD3 0.01 0.06 -0.01 -0.04 3.22 3.25 2cvlA1 VAL 47 H 0.03 0.05 -0.21 -0.55 8.24 7.57 2cvlA1 VAL 47 HA 0.03 0.10 0.42 -0.75 4.13 3.92 2cvlA1 VAL 47 HB 0.03 0.09 0.03 -0.04 2.12 2.22 2cvlA1 VAL 47 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 2cvlA1 VAL 47 HG23 0.02 -0.03 0.04 -0.04 0.95 0.94 2cvlA1 GLN 48 H 0.04 0.40 -0.23 -0.55 8.47 8.14 2cvlA1 GLN 48 HA 0.03 0.13 0.41 -0.75 4.36 4.18 2cvlA1 GLN 48 HB2 0.06 -0.05 0.03 -0.04 2.15 2.15 2cvlA1 GLN 48 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 2cvlA1 GLN 48 HG2 0.03 0.19 -0.20 -0.04 2.40 2.38 2cvlA1 GLN 48 HG3 0.04 0.16 -0.33 -0.04 2.39 2.22 2cvlA1 GLN 48 HE21 0.02 -0.01 0.08 -0.04 6.97 7.02 2cvlA1 GLN 48 HE22 0.02 0.19 -0.02 -0.04 7.69 7.84 2cvlA1 THR 49 H 0.08 0.54 -0.20 -0.55 8.28 8.15 2cvlA1 THR 49 HA 0.13 -0.00 0.35 -0.75 4.39 4.12 2cvlA1 THR 49 HB 0.07 0.05 0.10 -0.04 4.32 4.50 2cvlA1 THR 49 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 2cvlA1 GLU 50 H 0.03 0.34 -0.33 -0.55 8.60 8.10 2cvlA1 GLU 50 HA -0.06 0.04 0.34 -0.75 4.29 3.85 2cvlA1 GLU 50 HB2 0.07 0.01 0.13 -0.04 2.09 2.25 2cvlA1 GLU 50 HB3 0.04 0.12 0.13 -0.04 1.99 2.24 2cvlA1 GLU 50 HG2 0.07 0.04 -0.20 -0.04 2.34 2.21 2cvlA1 GLU 50 HG3 0.20 -0.01 0.03 -0.04 2.34 2.52 2cvlA1 ARG 51 H 0.01 0.29 -0.27 -0.55 8.46 7.93 2cvlA1 ARG 51 HA -0.01 0.00 0.36 -0.75 4.34 3.94 2cvlA1 ARG 51 HB2 0.02 -0.03 0.06 -0.04 1.90 1.90 2cvlA1 ARG 51 HB3 0.02 0.07 0.08 -0.04 1.80 1.93 2cvlA1 ARG 51 HG2 0.02 -0.07 -0.46 -0.04 1.67 1.11 2cvlA1 ARG 51 HG3 0.01 0.13 -0.25 -0.04 1.67 1.52 2cvlA1 ARG 51 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 2cvlA1 ARG 51 HD3 0.01 -0.14 -0.20 -0.04 3.22 2.85 2cvlA1 VAL 52 H 0.00 0.35 -0.32 -0.55 8.24 7.72 2cvlA1 VAL 52 HA 0.01 0.06 0.15 -0.75 4.13 3.59 2cvlA1 VAL 52 HB 0.06 0.16 0.09 -0.04 2.12 2.39 2cvlA1 VAL 52 HG13 0.10 -0.04 0.01 -0.04 0.97 1.00 2cvlA1 VAL 52 HG23 0.07 -0.00 -0.24 -0.04 0.95 0.73 2cvlA1 GLU 54 HA -0.02 -0.14 0.34 -0.75 4.29 3.72 2cvlA1 GLU 54 HB2 -0.02 0.13 0.10 -0.04 2.09 2.27 2cvlA1 GLU 54 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 2cvlA1 GLU 54 HG2 0.04 0.22 0.10 -0.04 2.34 2.66 2cvlA1 GLU 54 HG3 0.05 -0.09 -0.00 -0.04 2.34 2.26 2cvlA1 ASN 55 H -0.04 0.60 -1.27 -0.55 8.53 7.27 2cvlA1 ASN 55 HA 0.01 0.01 0.56 -0.75 4.76 4.58 2cvlA1 ASN 55 HB2 0.01 0.17 0.24 -0.04 2.88 3.26 2cvlA1 ASN 55 HB3 0.03 -0.11 0.08 -0.04 2.79 2.74 2cvlA1 ASN 55 HD21 0.02 0.29 0.21 -0.04 7.03 7.51 2cvlA1 ASN 55 HD22 0.03 -0.05 0.13 -0.04 7.74 7.81 2cvlA1 LEU 56 H -0.03 0.67 0.31 -0.55 8.37 8.78 2cvlA1 LEU 56 HA 0.03 0.05 0.40 -0.75 4.35 4.09 2cvlA1 LEU 56 HB2 -0.05 0.01 -0.00 -0.04 1.64 1.56 2cvlA1 LEU 56 HB3 0.05 -0.06 -0.08 -0.04 1.64 1.50 2cvlA1 LEU 56 HG 0.03 0.21 0.12 -0.04 1.64 1.96 2cvlA1 LEU 56 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 2cvlA1 LEU 56 HD23 0.08 0.03 -0.04 -0.04 0.89 0.92 2cvlA1 LYS 57 H -0.05 0.22 -0.28 -0.55 8.42 7.76 2cvlA1 LYS 57 HA -0.00 -0.06 0.29 -0.75 4.32 3.80 2cvlA1 LYS 57 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 2cvlA1 LYS 57 HB3 0.01 0.19 0.11 -0.04 1.79 2.05 2cvlA1 LYS 57 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.21 2cvlA1 LYS 57 HG3 0.00 -0.12 0.04 -0.04 1.46 1.34 2cvlA1 LYS 57 HD2 0.09 0.04 0.03 -0.04 1.69 1.81 2cvlA1 LYS 57 HD3 0.06 0.06 0.02 -0.04 1.68 1.78 2cvlA1 LYS 57 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2cvlA1 LYS 57 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 2cvlA1 ALA 58 H 0.00 0.63 -0.22 -0.55 8.40 8.27 2cvlA1 ALA 58 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 2cvlA1 ALA 58 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 2cvlA1 VAL 59 H 0.02 0.61 -0.20 -0.55 8.24 8.13 2cvlA1 VAL 59 HA 0.03 -0.04 0.33 -0.75 4.13 3.70 2cvlA1 VAL 59 HB 0.05 0.11 0.08 -0.04 2.12 2.31 2cvlA1 VAL 59 HG13 0.06 0.00 -0.29 -0.04 0.97 0.70 2cvlA1 VAL 59 HG23 0.05 0.05 -0.02 -0.04 0.95 0.99 2cvlA1 LEU 60 H 0.03 0.71 -0.17 -0.55 8.37 8.40 2cvlA1 LEU 60 HA 0.03 0.01 0.22 -0.75 4.35 3.86 2cvlA1 LEU 60 HB2 0.03 0.12 -0.02 -0.04 1.64 1.73 2cvlA1 LEU 60 HB3 0.03 -0.15 -0.33 -0.04 1.64 1.15 2cvlA1 LEU 60 HG 0.05 0.10 -0.10 -0.04 1.64 1.65 2cvlA1 LEU 60 HD13 0.07 -0.01 -0.38 -0.04 0.93 0.57 2cvlA1 LEU 60 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.70 2cvlA1 GLU 61 H 0.02 0.64 -0.23 -0.55 8.60 8.48 2cvlA1 GLU 61 HA 0.01 0.26 0.37 -0.75 4.29 4.17 2cvlA1 GLU 61 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2cvlA1 GLU 61 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.89 2cvlA1 GLU 61 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 2cvlA1 GLU 61 HG3 0.01 0.13 0.07 -0.04 2.34 2.51 2cvlA1 ALA 62 H 0.02 0.51 -0.28 -0.55 8.40 8.10 2cvlA1 ALA 62 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 2cvlA1 ALA 62 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2cvlA1 ALA 63 H 0.02 0.37 -0.55 -0.55 8.40 7.70 2cvlA1 ALA 63 HA 0.03 0.05 0.48 -0.75 4.34 4.14 2cvlA1 ALA 63 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.37 2cvlA1 GLY 64 H 0.01 0.44 -0.57 -0.55 8.43 7.77 2cvlA1 GLY 64 HA2 0.00 -0.00 0.29 -0.51 4.01 3.80 2cvlA1 GLY 64 HA3 0.01 0.05 0.54 -0.51 4.01 4.09 2cvlA1 SER 65 H 0.01 0.47 -0.16 -0.55 8.46 8.23 2cvlA1 SER 65 HA -0.00 0.17 0.67 -0.75 4.49 4.57 2cvlA1 SER 65 HB2 0.00 0.05 -0.20 -0.04 3.95 3.76 2cvlA1 SER 65 HB3 0.02 -0.00 -0.07 -0.04 3.93 3.83 2cvlA1 GLY 66 H 0.02 0.28 0.08 -0.55 8.43 8.27 2cvlA1 GLY 66 HA2 0.01 0.12 0.30 -0.51 4.01 3.94 2cvlA1 GLY 66 HA3 0.01 0.07 0.27 -0.51 4.01 3.85 2cvlA1 LEU 67 H 0.00 0.22 0.13 -0.55 8.37 8.17 2cvlA1 LEU 67 HA 0.12 0.07 0.39 -0.75 4.35 4.17 2cvlA1 LEU 67 HB2 -0.07 -0.01 0.15 -0.04 1.64 1.67 2cvlA1 LEU 67 HB3 -0.24 0.18 0.07 -0.04 1.64 1.61 2cvlA1 LEU 67 HG -0.04 -0.09 0.08 -0.04 1.64 1.55 2cvlA1 LEU 67 HD13 -0.08 0.04 0.06 -0.04 0.93 0.92 2cvlA1 LEU 67 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.57 2cvlA1 SER 68 H 0.03 0.04 -0.19 -0.55 8.46 7.79 2cvlA1 SER 68 HA 0.10 0.22 0.49 -0.75 4.49 4.54 2cvlA1 SER 68 HB2 0.00 0.08 0.09 -0.04 3.95 4.08 2cvlA1 SER 68 HB3 0.00 -0.01 0.06 -0.04 3.93 3.95 2cvlA1 ARG 69 H 0.05 0.30 -0.54 -0.55 8.46 7.73 2cvlA1 ARG 69 HA 0.02 0.18 0.76 -0.75 4.34 4.54 2cvlA1 ARG 69 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2cvlA1 ARG 69 HB3 -0.00 -0.08 0.22 -0.04 1.80 1.89 2cvlA1 ARG 69 HG2 0.01 -0.07 -0.25 -0.04 1.67 1.31 2cvlA1 ARG 69 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 2cvlA1 ARG 69 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.11 2cvlA1 ARG 69 HD3 -0.03 -0.04 -0.07 -0.04 3.22 3.04 2cvlA1 VAL 70 H 0.11 0.35 -0.23 -0.55 8.24 7.93 2cvlA1 VAL 70 HA 0.06 -0.03 0.63 -0.75 4.13 4.03 2cvlA1 VAL 70 HB 0.16 0.17 0.16 -0.04 2.12 2.57 2cvlA1 VAL 70 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2cvlA1 VAL 70 HG23 0.20 -0.02 -0.00 -0.04 0.95 1.08 2cvlA1 VAL 71 H 0.04 0.49 0.57 -0.55 8.24 8.78 2cvlA1 VAL 71 HA 0.01 0.26 0.98 -0.75 4.13 4.63 2cvlA1 VAL 71 HB 0.05 -0.06 0.12 -0.04 2.12 2.19 2cvlA1 VAL 71 HG13 0.08 0.04 -0.04 -0.04 0.97 1.01 2cvlA1 VAL 71 HG23 0.08 0.01 -0.11 -0.04 0.95 0.89 2cvlA1 GLN 72 H 0.01 0.36 0.34 -0.55 8.47 8.63 2cvlA1 GLN 72 HA -0.00 0.32 0.84 -0.75 4.36 4.76 2cvlA1 GLN 72 HB2 -0.01 0.05 -0.21 -0.04 2.15 1.94 2cvlA1 GLN 72 HB3 -0.01 -0.09 0.05 -0.04 2.02 1.93 2cvlA1 GLN 72 HG2 0.00 0.10 -0.22 -0.04 2.40 2.24 2cvlA1 GLN 72 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.27 2cvlA1 GLN 72 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 2cvlA1 GLN 72 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 2cvlA1 THR 73 H 0.02 0.58 0.35 -0.55 8.28 8.67 2cvlA1 THR 73 HA 0.07 0.24 1.11 -0.75 4.39 5.06 2cvlA1 THR 73 HB 0.20 0.03 0.07 -0.04 4.32 4.58 2cvlA1 THR 73 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.07 2cvlA1 THR 74 H 0.07 0.72 0.31 -0.55 8.28 8.83 2cvlA1 THR 74 HA -0.12 0.16 0.96 -0.75 4.39 4.63 2cvlA1 THR 74 HB 0.07 -0.06 0.14 -0.04 4.32 4.43 2cvlA1 THR 74 HG23 -0.26 -0.01 -0.09 -0.04 1.22 0.82 2cvlA1 CYS 75 H -0.26 0.72 0.39 -0.55 8.50 8.80 2cvlA1 CYS 75 HA -0.06 0.30 1.26 -0.75 4.58 5.32 2cvlA1 CYS 75 HB2 -0.15 -0.08 0.12 -0.04 2.97 2.83 2cvlA1 CYS 75 HB3 -0.21 0.01 0.03 -0.04 2.97 2.76 2cvlA1 PHE 76 H 0.08 0.76 0.45 -0.55 8.34 9.07 2cvlA1 PHE 76 HA -0.09 0.25 1.10 -0.75 4.62 5.13 2cvlA1 PHE 76 HB2 -0.05 -0.03 0.11 -0.04 3.15 3.13 2cvlA1 PHE 76 HB3 -0.05 -0.01 -0.06 -0.04 3.06 2.89 2cvlA1 PHE 76 HD2 -0.03 0.06 -0.12 -0.04 7.28 7.15 2cvlA1 PHE 76 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.19 2cvlA1 PHE 76 HZ -0.02 -0.01 -0.11 -0.04 7.32 7.14 2cvlA1 LEU 77 H -0.02 0.62 0.44 -0.55 8.37 8.87 2cvlA1 LEU 77 HA -0.06 0.33 1.13 -0.75 4.35 5.00 2cvlA1 LEU 77 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.59 2cvlA1 LEU 77 HB3 -0.04 -0.05 0.13 -0.04 1.64 1.64 2cvlA1 LEU 77 HG -0.36 -0.02 -0.26 -0.04 1.64 0.96 2cvlA1 LEU 77 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 2cvlA1 LEU 77 HD23 -0.45 0.03 0.00 -0.04 0.89 0.43 2cvlA1 ALA 78 H -0.00 0.49 0.26 -0.55 8.40 8.59 2cvlA1 ALA 78 HA 0.01 0.26 0.60 -0.75 4.34 4.45 2cvlA1 ALA 78 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2cvlA1 ASP 79 H 0.00 0.11 -0.03 -0.55 8.40 7.94 2cvlA1 ASP 79 HA 0.01 0.28 0.66 -0.75 4.63 4.82 2cvlA1 ASP 79 HB2 0.01 0.08 -0.19 -0.04 2.71 2.58 2cvlA1 ASP 79 HB3 0.02 -0.12 -0.01 -0.04 2.70 2.55 2cvlA1 GLU 81 HA 0.06 0.00 0.34 -0.75 4.29 3.94 2cvlA1 GLU 81 HB2 0.03 -0.01 -0.11 -0.04 2.09 1.96 2cvlA1 GLU 81 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 2cvlA1 GLU 81 HG2 0.02 0.01 0.10 -0.04 2.34 2.44 2cvlA1 GLU 81 HG3 0.02 -0.01 0.11 -0.04 2.34 2.42 2cvlA1 ASP 82 H 0.06 0.72 0.85 -0.55 8.40 9.49 2cvlA1 ASP 82 HA 0.06 0.05 0.74 -0.75 4.63 4.73 2cvlA1 ASP 82 HB2 0.05 0.28 0.24 -0.04 2.71 3.23 2cvlA1 ASP 82 HB3 0.08 -0.12 0.17 -0.04 2.70 2.79 2cvlA1 PHE 83 H 0.20 0.21 -0.16 -0.55 8.34 8.04 2cvlA1 PHE 83 HA 0.11 0.04 0.31 -0.75 4.62 4.33 2cvlA1 PHE 83 HB2 -0.01 0.03 -0.02 -0.04 3.15 3.11 2cvlA1 PHE 83 HB3 0.02 0.05 -0.01 -0.04 3.06 3.08 2cvlA1 PHE 83 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 2cvlA1 PHE 83 HE2 0.03 0.03 -0.09 -0.04 7.38 7.30 2cvlA1 PHE 83 HZ -0.03 0.05 -0.08 -0.04 7.32 7.22 2cvlA1 PRO 84 HA -0.16 0.09 0.40 -0.51 4.44 4.26 2cvlA1 PRO 84 HB2 0.01 -0.01 0.05 -0.04 2.28 2.29 2cvlA1 PRO 84 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 2cvlA1 PRO 84 HG2 0.07 0.09 0.05 -0.04 2.03 2.20 2cvlA1 PRO 84 HG3 0.12 0.04 0.02 -0.04 2.03 2.17 2cvlA1 PRO 84 HD2 0.09 0.34 -0.21 -0.04 3.68 3.86 2cvlA1 PRO 84 HD3 0.23 0.04 -0.03 -0.04 3.65 3.85 2cvlA1 GLY 85 H 0.01 0.20 -0.21 -0.55 8.43 7.89 2cvlA1 GLY 85 HA2 -0.02 0.07 0.41 -0.51 4.01 3.96 2cvlA1 GLY 85 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 2cvlA1 PHE 86 H 0.10 0.61 -0.08 -0.55 8.34 8.42 2cvlA1 PHE 86 HA -0.01 0.02 0.35 -0.75 4.62 4.23 2cvlA1 PHE 86 HB2 -0.00 -0.04 0.03 -0.04 3.15 3.10 2cvlA1 PHE 86 HB3 -0.12 0.06 0.12 -0.04 3.06 3.08 2cvlA1 PHE 86 HD2 -0.12 0.00 -0.09 -0.04 7.28 7.04 2cvlA1 PHE 86 HE2 -0.02 0.02 -0.12 -0.04 7.38 7.23 2cvlA1 PHE 86 HZ 0.04 0.03 -0.10 -0.04 7.32 7.24 2cvlA1 ASN 87 H -0.34 0.73 -0.16 -0.55 8.53 8.21 2cvlA1 ASN 87 HA -0.55 0.02 0.33 -0.75 4.76 3.81 2cvlA1 ASN 87 HB2 -1.19 0.03 0.06 -0.04 2.88 1.74 2cvlA1 ASN 87 HB3 -0.42 0.10 0.08 -0.04 2.79 2.51 2cvlA1 ASN 87 HD21 -0.10 -0.01 -0.07 -0.04 7.03 6.82 2cvlA1 ASN 87 HD22 -0.16 0.00 -0.09 -0.04 7.74 7.46 2cvlA1 GLU 88 H -0.15 0.38 -0.24 -0.55 8.60 8.04 2cvlA1 GLU 88 HA -0.06 0.05 0.41 -0.75 4.29 3.94 2cvlA1 GLU 88 HB2 -0.06 0.07 0.13 -0.04 2.09 2.20 2cvlA1 GLU 88 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 2cvlA1 GLU 88 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.23 2cvlA1 GLU 88 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2cvlA1 VAL 89 H -0.06 0.47 -0.07 -0.55 8.24 8.03 2cvlA1 VAL 89 HA 0.04 0.04 0.45 -0.75 4.13 3.91 2cvlA1 VAL 89 HB -0.03 0.06 0.07 -0.04 2.12 2.18 2cvlA1 VAL 89 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 2cvlA1 VAL 89 HG23 0.02 0.02 0.08 -0.04 0.95 1.04 2cvlA1 TYR 90 H -0.14 0.56 -0.17 -0.55 8.29 7.99 2cvlA1 TYR 90 HA -0.09 0.02 0.33 -0.75 4.56 4.08 2cvlA1 TYR 90 HB2 -0.91 0.05 0.05 -0.04 3.06 2.21 2cvlA1 TYR 90 HB3 -0.37 0.10 0.12 -0.04 2.98 2.79 2cvlA1 TYR 90 HD2 -0.07 0.02 -0.20 -0.04 7.15 6.86 2cvlA1 TYR 90 HE2 0.05 -0.00 -0.12 -0.04 6.85 6.73 2cvlA1 ALA 91 H 0.09 0.47 -0.33 -0.55 8.40 8.08 2cvlA1 ALA 91 HA 0.26 0.01 0.35 -0.75 4.34 4.20 2cvlA1 ALA 91 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 2cvlA1 ARG 92 H 0.07 0.33 -0.55 -0.55 8.46 7.76 2cvlA1 ARG 92 HA -0.04 0.03 0.51 -0.75 4.34 4.09 2cvlA1 ARG 92 HB2 0.01 0.19 0.12 -0.04 1.90 2.17 2cvlA1 ARG 92 HB3 -0.18 -0.10 0.09 -0.04 1.80 1.57 2cvlA1 ARG 92 HG2 -0.03 -0.08 0.02 -0.04 1.67 1.55 2cvlA1 ARG 92 HG3 0.01 0.34 0.15 -0.04 1.67 2.13 2cvlA1 ARG 92 HD2 0.04 -0.01 0.05 -0.04 3.22 3.25 2cvlA1 ARG 92 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 2cvlA1 TYR 93 H 0.06 0.42 -0.25 -0.55 8.29 7.97 2cvlA1 TYR 93 HA -0.25 0.12 0.82 -0.75 4.56 4.50 2cvlA1 TYR 93 HB2 -0.60 0.12 0.07 -0.04 3.06 2.61 2cvlA1 TYR 93 HB3 -0.69 -0.11 0.06 -0.04 2.98 2.20 2cvlA1 TYR 93 HD2 -0.19 0.10 0.00 -0.04 7.15 7.01 2cvlA1 TYR 93 HE2 -0.08 -0.07 -0.00 -0.04 6.85 6.65 2cvlA1 PHE 94 H 0.07 0.26 -0.21 -0.55 8.34 7.92 2cvlA1 PHE 94 HA -0.03 0.15 0.89 -0.75 4.62 4.88 2cvlA1 PHE 94 HB2 0.20 -0.03 -0.04 -0.04 3.15 3.24 2cvlA1 PHE 94 HB3 0.11 0.04 -0.03 -0.04 3.06 3.13 2cvlA1 PHE 94 HD2 -0.39 0.10 -0.06 -0.04 7.28 6.90 2cvlA1 PHE 94 HE2 -0.56 -0.00 -0.01 -0.04 7.38 6.77 2cvlA1 PHE 94 HZ -0.13 -0.07 -0.09 -0.04 7.32 6.99 2cvlA1 THR 95 H 0.01 0.30 0.08 -0.55 8.28 8.12 2cvlA1 THR 95 HA -0.20 0.16 0.74 -0.75 4.39 4.34 2cvlA1 THR 95 HB -0.06 0.02 -0.16 -0.04 4.32 4.08 2cvlA1 THR 95 HG23 -0.07 0.01 -0.13 -0.04 1.22 1.00 2cvlA1 PRO 96 HA -0.50 -0.14 0.36 -0.51 4.44 3.65 2cvlA1 PRO 96 HB2 -0.10 0.01 0.07 -0.04 2.28 2.22 2cvlA1 PRO 96 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 2cvlA1 PRO 96 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2cvlA1 PRO 96 HG3 -0.02 0.02 0.06 -0.04 2.03 2.04 2cvlA1 PRO 96 HD2 -0.14 0.09 0.17 -0.04 3.68 3.76 2cvlA1 PRO 96 HD3 -0.25 0.17 0.16 -0.04 3.65 3.69 2cvlA1 PRO 97 HA -0.08 -0.11 0.43 -0.51 4.44 4.17 2cvlA1 PRO 97 HB2 -0.00 0.11 0.01 -0.04 2.28 2.36 2cvlA1 PRO 97 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.01 2cvlA1 PRO 97 HG2 -0.03 0.13 0.16 -0.04 2.03 2.26 2cvlA1 PRO 97 HG3 -0.02 -0.04 0.11 -0.04 2.03 2.04 2cvlA1 PRO 97 HD2 -0.05 0.14 0.43 -0.04 3.68 4.16 2cvlA1 PRO 97 HD3 -0.04 -0.01 0.14 -0.04 3.65 3.70 2cvlA1 TYR 98 H 0.11 -0.02 0.08 -0.55 8.29 7.91 2cvlA1 TYR 98 HA -0.02 0.21 0.48 -0.75 4.56 4.47 2cvlA1 TYR 98 HB2 0.01 -0.07 -0.01 -0.04 3.06 2.95 2cvlA1 TYR 98 HB3 -0.01 0.09 -0.01 -0.04 2.98 3.01 2cvlA1 TYR 98 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.08 2cvlA1 TYR 98 HE2 0.08 0.13 -0.13 -0.04 6.85 6.89 2cvlA1 PRO 99 HA -0.02 0.14 0.39 -0.51 4.44 4.43 2cvlA1 PRO 99 HB2 -0.13 -0.01 -0.24 -0.04 2.28 1.86 2cvlA1 PRO 99 HB3 -0.10 -0.13 -0.46 -0.04 2.02 1.28 2cvlA1 PRO 99 HG2 -1.09 -0.04 -0.07 -0.04 2.03 0.79 2cvlA1 PRO 99 HG3 -0.29 0.32 -0.04 -0.04 2.03 1.98 2cvlA1 PRO 99 HD2 -0.28 0.01 0.05 -0.04 3.68 3.42 2cvlA1 PRO 99 HD3 -0.25 0.14 0.16 -0.04 3.65 3.66 2cvlA1 ALA 100 H -0.00 0.62 0.20 -0.55 8.40 8.67 2cvlA1 ALA 100 HA 0.01 0.04 0.59 -0.75 4.34 4.22 2cvlA1 ALA 100 HB3 0.00 -0.01 0.19 -0.04 1.41 1.55 2cvlA1 ARG 101 H -0.01 0.19 0.20 -0.55 8.46 8.28 2cvlA1 ARG 101 HA -0.01 0.26 0.93 -0.75 4.34 4.77 2cvlA1 ARG 101 HB2 -0.00 0.11 -0.36 -0.04 1.90 1.60 2cvlA1 ARG 101 HB3 -0.04 -0.04 -0.07 -0.04 1.80 1.62 2cvlA1 ARG 101 HG2 -0.05 -0.08 -0.38 -0.04 1.67 1.12 2cvlA1 ARG 101 HG3 -0.02 0.03 -0.07 -0.04 1.67 1.56 2cvlA1 ARG 101 HD2 -0.17 -0.04 -0.15 -0.04 3.22 2.81 2cvlA1 ARG 101 HD3 -0.40 0.06 -0.15 -0.04 3.22 2.68 2cvlA1 ALA 102 H -0.06 0.51 0.32 -0.55 8.40 8.62 2cvlA1 ALA 102 HA -0.08 0.12 0.83 -0.75 4.34 4.45 2cvlA1 ALA 102 HB3 -0.09 0.00 0.08 -0.04 1.41 1.36 2cvlA1 THR 103 H -0.14 0.25 0.17 -0.55 8.28 8.01 2cvlA1 THR 103 HA -0.25 0.36 1.08 -0.75 4.39 4.83 2cvlA1 THR 103 HB -0.19 -0.03 0.03 -0.04 4.32 4.08 2cvlA1 THR 103 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.90 2cvlA1 VAL 104 H -0.27 0.62 0.39 -0.55 8.24 8.43 2cvlA1 VAL 104 HA -0.12 0.15 0.80 -0.75 4.13 4.20 2cvlA1 VAL 104 HB -0.03 0.01 0.10 -0.04 2.12 2.16 2cvlA1 VAL 104 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 2cvlA1 VAL 104 HG23 -0.04 0.01 -0.17 -0.04 0.95 0.72 2cvlA1 ALA 105 H -0.04 0.19 0.18 -0.55 8.40 8.19 2cvlA1 ALA 105 HA -0.01 0.30 1.07 -0.75 4.34 4.95 2cvlA1 ALA 105 HB3 -0.03 -0.00 -0.01 -0.04 1.41 1.33 2cvlA1 VAL 106 H 0.03 0.65 0.27 -0.55 8.24 8.64 2cvlA1 VAL 106 HA 0.02 0.16 0.92 -0.75 4.13 4.47 2cvlA1 VAL 106 HB -0.00 -0.06 0.06 -0.04 2.12 2.08 2cvlA1 VAL 106 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.82 2cvlA1 VAL 106 HG23 0.02 0.01 -0.29 -0.04 0.95 0.65 2cvlA1 LYS 107 H -0.00 0.10 0.14 -0.55 8.42 8.11 2cvlA1 LYS 107 HA -0.00 0.11 0.46 -0.75 4.32 4.13 2cvlA1 LYS 107 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.93 2cvlA1 LYS 107 HB3 -0.01 0.01 0.01 -0.04 1.79 1.77 2cvlA1 LYS 107 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 2cvlA1 LYS 107 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.48 2cvlA1 LYS 107 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 2cvlA1 LYS 107 HD3 -0.01 0.00 0.02 -0.04 1.68 1.66 2cvlA1 LYS 107 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2cvlA1 LYS 107 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.97 2cvlA1 ALA 108 H -0.01 0.15 -0.08 -0.55 8.40 7.91 2cvlA1 ALA 108 HA -0.01 0.15 0.47 -0.75 4.34 4.20 2cvlA1 ALA 108 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.32 2cvlA1 LEU 109 H -0.01 0.23 0.07 -0.55 8.37 8.12 2cvlA1 LEU 109 HA -0.04 0.18 0.77 -0.75 4.35 4.50 2cvlA1 LEU 109 HB2 -0.01 0.22 -0.11 -0.04 1.64 1.71 2cvlA1 LEU 109 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.58 2cvlA1 LEU 109 HG -0.01 -0.08 -0.50 -0.04 1.64 1.01 2cvlA1 LEU 109 HD13 0.02 0.03 -0.49 -0.04 0.93 0.45 2cvlA1 LEU 109 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 2cvlA1 PRO 110 HA -0.02 -0.00 0.42 -0.51 4.44 4.33 2cvlA1 PRO 110 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 2cvlA1 PRO 110 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 2cvlA1 PRO 110 HG2 -0.05 0.09 0.03 -0.04 2.03 2.05 2cvlA1 PRO 110 HG3 -0.04 0.04 0.05 -0.04 2.03 2.03 2cvlA1 PRO 110 HD2 -0.04 0.13 0.10 -0.04 3.68 3.82 2cvlA1 PRO 110 HD3 -0.07 0.15 0.15 -0.04 3.65 3.84 2cvlA1 ARG 111 H -0.00 0.13 0.17 -0.55 8.46 8.21 2cvlA1 ARG 111 HA 0.00 0.02 0.33 -0.75 4.34 3.94 2cvlA1 ARG 111 HB2 0.01 0.13 -0.09 -0.04 1.90 1.91 2cvlA1 ARG 111 HB3 0.01 0.00 0.14 -0.04 1.80 1.91 2cvlA1 ARG 111 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 2cvlA1 ARG 111 HG3 0.00 -0.10 -0.27 -0.04 1.67 1.26 2cvlA1 ARG 111 HD2 0.01 0.02 -0.06 -0.04 3.22 3.16 2cvlA1 ARG 111 HD3 0.01 0.03 -0.11 -0.04 3.22 3.11 2cvlA1 GLY 112 H -0.00 0.28 -0.40 -0.55 8.43 7.76 2cvlA1 GLY 112 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 2cvlA1 GLY 112 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2cvlA1 VAL 113 H 0.00 0.51 -0.40 -0.55 8.24 7.80 2cvlA1 VAL 113 HA 0.02 0.07 0.40 -0.75 4.13 3.86 2cvlA1 VAL 113 HB 0.02 -0.08 0.15 -0.04 2.12 2.17 2cvlA1 VAL 113 HG13 0.01 0.05 -0.02 -0.04 0.97 0.97 2cvlA1 VAL 113 HG23 0.01 0.03 -0.16 -0.04 0.95 0.78 2cvlA1 ARG 114 H 0.03 0.15 0.20 -0.55 8.46 8.28 2cvlA1 ARG 114 HA 0.02 0.14 0.69 -0.75 4.34 4.43 2cvlA1 ARG 114 HB2 0.04 0.02 0.10 -0.04 1.90 2.02 2cvlA1 ARG 114 HB3 0.03 -0.09 0.12 -0.04 1.80 1.82 2cvlA1 ARG 114 HG2 0.02 0.00 0.03 -0.04 1.67 1.69 2cvlA1 ARG 114 HG3 0.02 0.10 0.04 -0.04 1.67 1.79 2cvlA1 ARG 114 HD2 0.04 0.08 -0.22 -0.04 3.22 3.07 2cvlA1 ARG 114 HD3 0.04 -0.17 0.01 -0.04 3.22 3.06 2cvlA1 VAL 115 H 0.03 0.18 0.02 -0.55 8.24 7.92 2cvlA1 VAL 115 HA -0.01 0.31 0.91 -0.75 4.13 4.59 2cvlA1 VAL 115 HB -0.01 -0.02 -0.18 -0.04 2.12 1.87 2cvlA1 VAL 115 HG13 0.12 -0.03 -0.14 -0.04 0.97 0.88 2cvlA1 VAL 115 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 2cvlA1 GLU 116 H 0.06 0.55 0.38 -0.55 8.60 9.03 2cvlA1 GLU 116 HA 0.08 0.41 0.91 -0.75 4.29 4.94 2cvlA1 GLU 116 HB2 0.02 -0.02 -0.13 -0.04 2.09 1.93 2cvlA1 GLU 116 HB3 0.11 -0.08 0.06 -0.04 1.99 2.04 2cvlA1 GLU 116 HG2 0.11 -0.04 -0.26 -0.04 2.34 2.11 2cvlA1 GLU 116 HG3 0.03 0.14 -0.22 -0.04 2.34 2.24 2cvlA1 VAL 117 H 0.12 0.58 0.38 -0.55 8.24 8.78 2cvlA1 VAL 117 HA 0.18 0.29 1.23 -0.75 4.13 5.07 2cvlA1 VAL 117 HB 0.19 0.01 0.12 -0.04 2.12 2.39 2cvlA1 VAL 117 HG13 0.25 0.00 -0.14 -0.04 0.97 1.04 2cvlA1 VAL 117 HG23 0.34 -0.04 -0.17 -0.04 0.95 1.04 2cvlA1 ALA 118 H 0.16 0.58 0.43 -0.55 8.40 9.03 2cvlA1 ALA 118 HA 0.10 0.32 0.70 -0.75 4.34 4.71 2cvlA1 ALA 118 HB3 0.12 -0.00 0.07 -0.04 1.41 1.56 2cvlA1 CYS 119 H 0.10 0.51 0.30 -0.55 8.50 8.86 2cvlA1 CYS 119 HA 0.07 0.08 0.70 -0.75 4.58 4.68 2cvlA1 CYS 119 HB2 0.08 0.17 0.29 -0.04 2.97 3.46 2cvlA1 CYS 119 HB3 0.12 0.00 -0.21 -0.04 2.97 2.84 2cvlA1 VAL 120 H 0.02 0.66 0.46 -0.55 8.24 8.83 2cvlA1 VAL 120 HA -0.10 0.29 1.06 -0.75 4.13 4.62 2cvlA1 VAL 120 HB -0.07 -0.07 0.12 -0.04 2.12 2.06 2cvlA1 VAL 120 HG13 -0.45 0.00 -0.07 -0.04 0.97 0.42 2cvlA1 VAL 120 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.79 2cvlA1 ALA 121 H -0.06 0.60 0.40 -0.55 8.40 8.79 2cvlA1 ALA 121 HA 0.06 0.07 1.03 -0.75 4.34 4.74 2cvlA1 ALA 121 HB3 0.04 0.00 -0.18 -0.04 1.41 1.23 2cvlA1 LEU 122 H 0.02 0.64 0.32 -0.55 8.37 8.80 2cvlA1 LEU 122 HA -0.27 0.18 0.80 -0.75 4.35 4.31 2cvlA1 LEU 122 HB2 -0.05 0.05 0.24 -0.04 1.64 1.83 2cvlA1 LEU 122 HB3 -0.15 -0.15 0.13 -0.04 1.64 1.44 2cvlA1 LEU 122 HG -0.01 0.02 0.08 -0.04 1.64 1.68 2cvlA1 LEU 122 HD13 -0.04 0.01 0.05 -0.04 0.93 0.91 2cvlA1 LEU 122 HD23 -0.45 0.01 0.07 -0.04 0.89 0.48 2cvlA1 ALA 123 H -0.20 0.67 0.18 -0.55 8.40 8.51 2cvlA1 ALA 123 HA -0.03 0.15 0.32 -0.75 4.34 4.02 2cvlA1 ALA 123 HB3 -0.04 0.00 -0.15 -0.04 1.41 1.17 2cvlA1 GLU 124 H -0.08 -0.03 -0.67 -0.55 8.60 7.27 2cvlA1 GLU 124 HA -0.05 0.01 0.10 -0.75 4.29 3.59 2cvlA1 GLU 124 HB2 -0.02 0.37 0.28 -0.04 2.09 2.67 2cvlA1 GLU 124 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.91 2cvlA1 GLU 124 HG2 -0.02 -0.09 -0.14 -0.04 2.34 2.04 2cvlA1 GLU 124 HG3 -0.02 0.13 -0.31 -0.04 2.34 2.10