============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 -5.407 -24.759 41.468 -99.200 -91.000 PHE 24 1.000 -1.384 -21.822 37.488 -99.200 -91.000 TRP 32 1.040 4.182 -19.860 34.989 -99.200 -91.000 TRP6 32 1.020 4.382 -21.581 33.381 -99.200 -91.000 PHE 35 1.000 -6.181 -23.413 28.598 -99.200 -91.000 HIS 47 0.900 -14.231 -36.802 32.702 -99.200 -91.000 PHE 55 1.000 -4.405 -28.600 25.196 -99.200 -91.000 TYR 60 0.840 -1.474 -25.185 27.552 -99.200 -91.000 TYR 69 0.840 -5.342 -37.772 48.084 -99.200 -91.000 TRP 70 1.040 -0.195 -37.400 50.024 -99.200 -91.000 TRP6 70 1.020 -1.176 -39.541 49.894 -99.200 -91.000 PHE 78 1.000 10.729 -34.458 50.082 -99.200 -91.000 HIS 79 0.900 7.455 -34.880 46.374 -99.200 -91.000 HIS 81 0.900 4.220 -27.265 43.677 -99.200 -91.000 PHE 86 1.000 1.406 -30.434 28.792 -99.200 -91.000 TYR 96 0.840 -0.709 -33.043 24.442 -99.200 -91.000 TYR 105 0.840 8.203 -38.786 53.450 -99.200 -91.000 TYR 107 0.840 6.100 -35.708 41.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ictA1 CYS 10 HA 0.02 -0.05 0.27 -0.75 4.58 4.07 1ictA1 CYS 10 HB2 0.00 0.02 0.08 -0.04 2.97 3.03 1ictA1 CYS 10 HB3 0.03 0.04 0.00 -0.04 2.97 2.99 1ictA1 PRO 11 HA 0.12 0.06 0.44 -0.51 4.44 4.54 1ictA1 PRO 11 HB2 0.00 -0.05 -0.04 -0.04 2.28 2.15 1ictA1 PRO 11 HB3 0.40 0.11 0.02 -0.04 2.02 2.51 1ictA1 PRO 11 HG2 0.14 -0.11 -0.25 -0.04 2.03 1.76 1ictA1 PRO 11 HG3 0.12 0.06 0.03 -0.04 2.03 2.20 1ictA1 PRO 11 HD2 0.02 0.11 0.09 -0.04 3.68 3.85 1ictA1 PRO 11 HD3 0.05 0.20 0.19 -0.04 3.65 4.05 1ictA1 LEU 12 H -0.15 0.07 -0.05 -0.55 8.37 7.69 1ictA1 LEU 12 HA -0.05 0.25 0.95 -0.75 4.35 4.74 1ictA1 LEU 12 HB2 -0.94 0.03 -0.07 -0.04 1.64 0.62 1ictA1 LEU 12 HB3 -0.39 -0.11 0.01 -0.04 1.64 1.10 1ictA1 LEU 12 HG -0.14 0.02 -0.36 -0.04 1.64 1.12 1ictA1 LEU 12 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.70 1ictA1 LEU 12 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.42 1ictA1 MET 13 H -0.03 0.34 0.16 -0.55 8.47 8.39 1ictA1 MET 13 HA -0.02 0.11 0.64 -0.75 4.52 4.50 1ictA1 MET 13 HB2 0.01 0.12 -0.24 -0.04 2.15 2.00 1ictA1 MET 13 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1ictA1 MET 13 HG2 0.01 -0.01 -0.28 -0.04 2.63 2.32 1ictA1 MET 13 HG3 0.07 -0.08 -0.07 -0.04 2.56 2.44 1ictA1 MET 13 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.98 1ictA1 VAL 14 H -0.03 0.23 -0.00 -0.55 8.24 7.88 1ictA1 VAL 14 HA -0.05 0.35 1.07 -0.75 4.13 4.74 1ictA1 VAL 14 HB -0.07 -0.07 0.04 -0.04 2.12 1.98 1ictA1 VAL 14 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 1ictA1 VAL 14 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1ictA1 LYS 15 H -0.05 0.87 0.38 -0.55 8.42 9.06 1ictA1 LYS 15 HA -0.03 0.14 0.91 -0.75 4.32 4.59 1ictA1 LYS 15 HB2 -0.02 -0.03 -0.14 -0.04 1.87 1.65 1ictA1 LYS 15 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.76 1ictA1 LYS 15 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.26 1ictA1 LYS 15 HG3 -0.02 0.01 -0.25 -0.04 1.46 1.15 1ictA1 LYS 15 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.57 1ictA1 LYS 15 HD3 -0.00 -0.05 -0.10 -0.04 1.68 1.49 1ictA1 LYS 15 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1ictA1 LYS 15 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 1ictA1 VAL 16 H -0.07 0.86 0.38 -0.55 8.24 8.87 1ictA1 VAL 16 HA -0.08 0.24 1.20 -0.75 4.13 4.74 1ictA1 VAL 16 HB -0.17 0.08 0.15 -0.04 2.12 2.15 1ictA1 VAL 16 HG13 -0.25 -0.02 -0.04 -0.04 0.97 0.62 1ictA1 VAL 16 HG23 -0.13 -0.02 -0.22 -0.04 0.95 0.54 1ictA1 LEU 17 H -0.06 0.62 0.47 -0.55 8.37 8.85 1ictA1 LEU 17 HA -0.04 0.10 1.07 -0.75 4.35 4.72 1ictA1 LEU 17 HB2 0.02 -0.09 -0.02 -0.04 1.64 1.50 1ictA1 LEU 17 HB3 0.01 0.09 -0.04 -0.04 1.64 1.67 1ictA1 LEU 17 HG -0.02 -0.04 -0.31 -0.04 1.64 1.24 1ictA1 LEU 17 HD13 0.01 0.00 -0.15 -0.04 0.93 0.75 1ictA1 LEU 17 HD23 -0.01 0.08 -0.25 -0.04 0.89 0.67 1ictA1 ASP 18 H 0.03 0.88 0.30 -0.55 8.40 9.07 1ictA1 ASP 18 HA 0.18 0.14 0.93 -0.75 4.63 5.13 1ictA1 ASP 18 HB2 0.13 0.07 -0.05 -0.04 2.71 2.81 1ictA1 ASP 18 HB3 0.14 -0.04 0.16 -0.04 2.70 2.92 1ictA1 ALA 19 H 0.26 0.78 0.33 -0.55 8.40 9.22 1ictA1 ALA 19 HA 0.10 0.13 0.59 -0.75 4.34 4.41 1ictA1 ALA 19 HB3 0.12 0.02 0.00 -0.04 1.41 1.51 1ictA1 VAL 20 H 0.29 0.04 -0.06 -0.55 8.24 7.96 1ictA1 VAL 20 HA 0.08 0.14 0.55 -0.75 4.13 4.14 1ictA1 VAL 20 HB 0.27 -0.07 0.10 -0.04 2.12 2.38 1ictA1 VAL 20 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 1ictA1 VAL 20 HG23 -0.03 0.00 0.07 -0.04 0.95 0.96 1ictA1 ARG 21 H 0.20 -0.03 -0.07 -0.55 8.46 8.00 1ictA1 ARG 21 HA 0.08 0.19 0.62 -0.75 4.34 4.48 1ictA1 ARG 21 HB2 0.13 -0.06 0.01 -0.04 1.90 1.94 1ictA1 ARG 21 HB3 0.08 0.05 -0.01 -0.04 1.80 1.88 1ictA1 ARG 21 HG2 0.08 0.04 -0.01 -0.04 1.67 1.74 1ictA1 ARG 21 HG3 0.11 0.01 -0.11 -0.04 1.67 1.64 1ictA1 ARG 21 HD2 0.23 -0.03 -0.03 -0.04 3.22 3.34 1ictA1 ARG 21 HD3 0.20 -0.06 0.00 -0.04 3.22 3.33 1ictA1 GLY 22 H 0.11 0.17 -0.21 -0.55 8.43 7.96 1ictA1 GLY 22 HA2 0.06 0.04 0.33 -0.51 4.01 3.93 1ictA1 GLY 22 HA3 0.05 0.07 0.44 -0.51 4.01 4.06 1ictA1 SER 23 H 0.07 0.16 0.15 -0.55 8.46 8.29 1ictA1 SER 23 HA 0.03 0.16 0.60 -0.75 4.49 4.53 1ictA1 SER 23 HB2 0.03 0.02 0.12 -0.04 3.95 4.09 1ictA1 SER 23 HB3 0.05 0.04 -0.32 -0.04 3.93 3.65 1ictA1 PRO 24 HA -0.02 0.11 0.67 -0.51 4.44 4.69 1ictA1 PRO 24 HB2 -0.01 0.01 -0.26 -0.04 2.28 1.99 1ictA1 PRO 24 HB3 -0.02 0.14 -0.43 -0.04 2.02 1.67 1ictA1 PRO 24 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1ictA1 PRO 24 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1ictA1 PRO 24 HD2 0.02 0.12 0.20 -0.04 3.68 3.97 1ictA1 PRO 24 HD3 0.02 0.12 0.20 -0.04 3.65 3.94 1ictA1 ALA 25 H -0.11 0.50 0.07 -0.55 8.40 8.31 1ictA1 ALA 25 HA -0.05 0.11 0.62 -0.75 4.34 4.26 1ictA1 ALA 25 HB3 -0.66 -0.02 -0.13 -0.04 1.41 0.56 1ictA1 ILE 26 H 0.06 0.23 0.03 -0.55 8.25 8.02 1ictA1 ILE 26 HA -0.04 0.18 0.36 -0.75 4.18 3.93 1ictA1 ILE 26 HB 0.04 -0.00 -0.01 -0.04 1.89 1.87 1ictA1 ILE 26 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 1ictA1 ILE 26 HG13 -0.00 0.02 -0.16 -0.04 1.21 1.03 1ictA1 ILE 26 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1ictA1 ILE 26 HD13 0.03 0.03 0.05 -0.04 0.88 0.95 1ictA1 ASN 27 H -0.03 0.68 0.19 -0.55 8.53 8.82 1ictA1 ASN 27 HA -0.03 -0.01 0.26 -0.75 4.76 4.22 1ictA1 ASN 27 HB2 0.02 0.09 -0.35 -0.04 2.88 2.60 1ictA1 ASN 27 HB3 0.01 -0.02 0.20 -0.04 2.79 2.94 1ictA1 ASN 27 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1ictA1 ASN 27 HD22 0.00 0.01 -0.14 -0.04 7.74 7.57 1ictA1 VAL 28 H -0.10 0.13 -0.15 -0.55 8.24 7.56 1ictA1 VAL 28 HA -0.06 0.18 0.76 -0.75 4.13 4.25 1ictA1 VAL 28 HB -0.21 -0.05 0.03 -0.04 2.12 1.85 1ictA1 VAL 28 HG13 -0.22 0.01 -0.24 -0.04 0.97 0.47 1ictA1 VAL 28 HG23 -0.52 0.05 -0.28 -0.04 0.95 0.16 1ictA1 ALA 29 H -0.03 0.22 0.17 -0.55 8.40 8.20 1ictA1 ALA 29 HA -0.11 0.14 0.54 -0.75 4.34 4.16 1ictA1 ALA 29 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 1ictA1 VAL 30 H -0.18 0.69 0.48 -0.55 8.24 8.69 1ictA1 VAL 30 HA -0.10 0.15 0.94 -0.75 4.13 4.37 1ictA1 VAL 30 HB -0.13 -0.00 0.02 -0.04 2.12 1.96 1ictA1 VAL 30 HG13 -0.11 -0.02 -0.30 -0.04 0.97 0.50 1ictA1 VAL 30 HG23 -0.12 0.04 -0.14 -0.04 0.95 0.69 1ictA1 HIS 31 H -0.06 0.71 0.32 -0.55 8.41 8.84 1ictA1 HIS 31 HA -0.06 0.18 1.04 -0.75 4.63 5.04 1ictA1 HIS 31 HB2 -0.40 -0.05 0.16 -0.04 3.26 2.93 1ictA1 HIS 31 HB3 -0.18 0.05 0.00 -0.04 3.20 3.03 1ictA1 HIS 31 HD2 -0.10 0.12 -0.15 -0.04 6.97 6.79 1ictA1 HIS 31 HE1 0.03 0.00 -0.06 -0.04 7.75 7.68 1ictA1 VAL 32 H 0.06 0.65 0.18 -0.55 8.24 8.58 1ictA1 VAL 32 HA -0.08 0.25 1.19 -0.75 4.13 4.74 1ictA1 VAL 32 HB 0.24 -0.10 0.11 -0.04 2.12 2.33 1ictA1 VAL 32 HG13 0.12 0.02 -0.10 -0.04 0.97 0.96 1ictA1 VAL 32 HG23 0.00 0.00 -0.24 -0.04 0.95 0.68 1ictA1 PHE 33 H -0.01 0.75 0.44 -0.55 8.34 8.96 1ictA1 PHE 33 HA 0.17 0.02 1.10 -0.75 4.62 5.16 1ictA1 PHE 33 HB2 -0.08 -0.07 0.04 -0.04 3.15 3.00 1ictA1 PHE 33 HB3 0.25 0.01 -0.05 -0.04 3.06 3.22 1ictA1 PHE 33 HD2 -0.17 0.04 -0.29 -0.04 7.28 6.83 1ictA1 PHE 33 HE2 -0.06 0.01 -0.11 -0.04 7.38 7.18 1ictA1 PHE 33 HZ -0.12 -0.00 -0.09 -0.04 7.32 7.07 1ictA1 ARG 34 H 0.29 0.76 0.43 -0.55 8.46 9.39 1ictA1 ARG 34 HA -0.35 0.13 0.96 -0.75 4.34 4.33 1ictA1 ARG 34 HB2 -0.28 -0.04 -0.07 -0.04 1.90 1.47 1ictA1 ARG 34 HB3 0.07 0.01 0.11 -0.04 1.80 1.95 1ictA1 ARG 34 HG2 -0.29 0.15 -0.03 -0.04 1.67 1.46 1ictA1 ARG 34 HG3 -1.20 -0.04 -0.02 -0.04 1.67 0.37 1ictA1 ARG 34 HD2 -0.09 0.07 -0.04 -0.04 3.22 3.12 1ictA1 ARG 34 HD3 -0.09 -0.02 -0.06 -0.04 3.22 3.01 1ictA1 LYS 35 H -0.20 0.57 0.32 -0.55 8.42 8.56 1ictA1 LYS 35 HA -0.48 0.10 0.49 -0.75 4.32 3.67 1ictA1 LYS 35 HB2 -0.38 0.08 0.18 -0.04 1.87 1.72 1ictA1 LYS 35 HB3 -0.29 -0.06 0.07 -0.04 1.79 1.46 1ictA1 LYS 35 HG2 -0.49 -0.05 0.17 -0.04 1.46 1.04 1ictA1 LYS 35 HG3 -1.26 0.04 -0.02 -0.04 1.46 0.18 1ictA1 LYS 35 HD2 -0.36 -0.04 0.00 -0.04 1.69 1.25 1ictA1 LYS 35 HD3 -0.28 -0.00 0.01 -0.04 1.68 1.36 1ictA1 LYS 35 HE2 -0.40 0.02 0.03 -0.04 2.99 2.60 1ictA1 LYS 35 HE3 -0.69 0.01 -0.05 -0.04 2.99 2.22 1ictA1 ALA 36 H -0.37 0.25 0.27 -0.55 8.40 8.00 1ictA1 ALA 36 HA -0.12 0.22 0.81 -0.75 4.34 4.49 1ictA1 ALA 36 HB3 -0.12 -0.02 0.01 -0.04 1.41 1.23 1ictA1 ALA 37 H -0.09 0.23 0.17 -0.55 8.40 8.17 1ictA1 ALA 37 HA -0.09 0.12 0.44 -0.75 4.34 4.05 1ictA1 ALA 37 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1ictA1 ASP 38 H -0.10 0.02 -0.29 -0.55 8.40 7.48 1ictA1 ASP 38 HA -0.07 0.15 0.45 -0.75 4.63 4.40 1ictA1 ASP 38 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.64 1ictA1 ASP 38 HB3 -0.09 -0.07 -0.04 -0.04 2.70 2.46 1ictA1 ASP 39 H -0.18 0.48 -0.61 -0.55 8.40 7.55 1ictA1 ASP 39 HA -0.32 0.07 0.34 -0.75 4.63 3.97 1ictA1 ASP 39 HB2 -0.12 0.19 -0.05 -0.04 2.71 2.68 1ictA1 ASP 39 HB3 -0.18 -0.06 0.22 -0.04 2.70 2.64 1ictA1 THR 40 H -0.22 -0.10 -0.30 -0.55 8.28 7.11 1ictA1 THR 40 HA -0.20 0.18 0.64 -0.75 4.39 4.26 1ictA1 THR 40 HB -0.07 0.08 -0.06 -0.04 4.32 4.23 1ictA1 THR 40 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.13 1ictA1 TRP 41 H 0.11 0.16 0.08 -0.55 7.97 7.77 1ictA1 TRP 41 HA -0.06 0.23 0.92 -0.75 4.62 4.96 1ictA1 TRP 41 HB2 -0.16 -0.01 0.05 -0.04 3.23 3.06 1ictA1 TRP 41 HB3 -0.03 0.00 -0.10 -0.04 3.23 3.06 1ictA1 TRP 41 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.14 1ictA1 TRP 41 HE1 0.03 0.02 -0.08 -0.04 10.20 10.13 1ictA1 TRP 41 HE3 0.05 0.01 -0.41 -0.04 7.59 7.19 1ictA1 TRP 41 HZ2 0.01 0.01 -0.11 -0.04 7.44 7.32 1ictA1 TRP 41 HZ3 -0.07 0.04 -0.33 -0.04 7.13 6.73 1ictA1 TRP 41 HH2 -0.02 -0.00 -0.20 -0.04 7.19 6.92 1ictA1 GLU 42 H 0.12 0.84 0.30 -0.55 8.60 9.32 1ictA1 GLU 42 HA -0.02 0.16 0.79 -0.75 4.29 4.46 1ictA1 GLU 42 HB2 0.08 0.02 0.14 -0.04 2.09 2.30 1ictA1 GLU 42 HB3 0.04 0.03 -0.01 -0.04 1.99 2.01 1ictA1 GLU 42 HG2 -0.03 -0.03 -0.20 -0.04 2.34 2.03 1ictA1 GLU 42 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 1ictA1 PRO 43 HA 0.22 0.03 0.57 -0.51 4.44 4.75 1ictA1 PRO 43 HB2 0.03 0.02 0.17 -0.04 2.28 2.47 1ictA1 PRO 43 HB3 0.09 0.03 0.05 -0.04 2.02 2.15 1ictA1 PRO 43 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 1ictA1 PRO 43 HG3 -0.38 0.02 -0.00 -0.04 2.03 1.63 1ictA1 PRO 43 HD2 -0.03 0.09 0.20 -0.04 3.68 3.89 1ictA1 PRO 43 HD3 -0.11 0.25 0.27 -0.04 3.65 4.02 1ictA1 PHE 44 H 0.47 0.20 0.56 -0.55 8.34 9.01 1ictA1 PHE 44 HA 0.11 0.04 0.50 -0.75 4.62 4.52 1ictA1 PHE 44 HB2 0.20 -0.06 -0.11 -0.04 3.15 3.13 1ictA1 PHE 44 HB3 0.22 -0.03 -0.12 -0.04 3.06 3.09 1ictA1 PHE 44 HD2 0.13 -0.00 -0.16 -0.04 7.28 7.21 1ictA1 PHE 44 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.40 1ictA1 PHE 44 HZ 0.30 -0.02 -0.36 -0.04 7.32 7.20 1ictA1 ALA 45 H 0.33 0.62 0.34 -0.55 8.40 9.15 1ictA1 ALA 45 HA 0.06 0.17 0.65 -0.75 4.34 4.46 1ictA1 ALA 45 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 1ictA1 SER 46 H -0.00 0.38 0.27 -0.55 8.46 8.56 1ictA1 SER 46 HA -0.14 0.15 0.76 -0.75 4.49 4.51 1ictA1 SER 46 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.84 1ictA1 SER 46 HB3 -0.15 -0.01 0.02 -0.04 3.93 3.75 1ictA1 GLY 47 H -0.25 0.55 0.36 -0.55 8.43 8.54 1ictA1 GLY 47 HA2 -0.10 0.04 0.42 -0.51 4.01 3.86 1ictA1 GLY 47 HA3 -0.10 0.11 0.41 -0.51 4.01 3.92 1ictA1 LYS 48 H -0.09 0.26 0.17 -0.55 8.42 8.21 1ictA1 LYS 48 HA -0.10 0.25 0.70 -0.75 4.32 4.41 1ictA1 LYS 48 HB2 -0.06 -0.04 -0.19 -0.04 1.87 1.53 1ictA1 LYS 48 HB3 -0.07 0.02 -0.19 -0.04 1.79 1.51 1ictA1 LYS 48 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.35 1ictA1 LYS 48 HG3 -0.06 0.01 -0.16 -0.04 1.46 1.21 1ictA1 LYS 48 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.56 1ictA1 LYS 48 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 1ictA1 LYS 48 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1ictA1 LYS 48 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1ictA1 THR 49 H -0.10 0.22 0.07 -0.55 8.28 7.93 1ictA1 THR 49 HA -0.10 0.10 0.41 -0.75 4.39 4.04 1ictA1 THR 49 HB -0.09 -0.05 -0.26 -0.04 4.32 3.87 1ictA1 THR 49 HG23 -0.12 0.04 -0.09 -0.04 1.22 1.02 1ictA1 SER 50 H -0.09 0.31 0.13 -0.55 8.46 8.27 1ictA1 SER 50 HA -0.04 0.16 0.47 -0.75 4.49 4.32 1ictA1 SER 50 HB2 -0.03 -0.04 0.25 -0.04 3.95 4.09 1ictA1 SER 50 HB3 -0.08 0.17 0.25 -0.04 3.93 4.22 1ictA1 GLU 51 H -0.01 0.20 0.19 -0.55 8.60 8.43 1ictA1 GLU 51 HA -0.01 0.12 0.36 -0.75 4.29 4.02 1ictA1 GLU 51 HB2 -0.00 0.00 0.16 -0.04 2.09 2.21 1ictA1 GLU 51 HB3 0.00 0.01 0.07 -0.04 1.99 2.03 1ictA1 GLU 51 HG2 0.00 0.03 0.09 -0.04 2.34 2.43 1ictA1 GLU 51 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 1ictA1 SER 52 H -0.00 -0.04 -0.45 -0.55 8.46 7.43 1ictA1 SER 52 HA 0.00 0.21 0.66 -0.75 4.49 4.61 1ictA1 SER 52 HB2 0.02 0.06 0.09 -0.04 3.95 4.07 1ictA1 SER 52 HB3 0.02 0.01 0.04 -0.04 3.93 3.97 1ictA1 GLY 53 H -0.02 0.43 -0.35 -0.55 8.43 7.94 1ictA1 GLY 53 HA2 -0.06 0.16 0.08 -0.51 4.01 3.68 1ictA1 GLY 53 HA3 -0.04 0.14 0.54 -0.51 4.01 4.15 1ictA1 GLU 54 H -0.02 0.00 -0.11 -0.55 8.60 7.93 1ictA1 GLU 54 HA -0.04 0.33 1.12 -0.75 4.29 4.94 1ictA1 GLU 54 HB2 0.07 0.02 -0.00 -0.04 2.09 2.13 1ictA1 GLU 54 HB3 0.01 0.04 -0.04 -0.04 1.99 1.96 1ictA1 GLU 54 HG2 0.05 -0.06 -0.14 -0.04 2.34 2.15 1ictA1 GLU 54 HG3 0.18 -0.06 -0.02 -0.04 2.34 2.40 1ictA1 LEU 55 H -0.06 0.66 0.22 -0.55 8.37 8.64 1ictA1 LEU 55 HA -0.21 0.18 0.96 -0.75 4.35 4.53 1ictA1 LEU 55 HB2 -0.11 -0.05 -0.22 -0.04 1.64 1.22 1ictA1 LEU 55 HB3 -0.09 -0.04 0.10 -0.04 1.64 1.57 1ictA1 LEU 55 HG -0.10 0.02 -0.12 -0.04 1.64 1.40 1ictA1 LEU 55 HD13 -0.13 0.09 -0.09 -0.04 0.93 0.76 1ictA1 LEU 55 HD23 -0.10 -0.02 -0.26 -0.04 0.89 0.47 1ictA1 HIS 56 H -0.51 0.13 -0.07 -0.55 8.41 7.42 1ictA1 HIS 56 HA -0.04 0.11 0.65 -0.75 4.63 4.60 1ictA1 HIS 56 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 1ictA1 HIS 56 HB3 -0.03 0.00 0.06 -0.04 3.20 3.18 1ictA1 HIS 56 HD2 -0.02 0.04 -0.15 -0.04 6.97 6.79 1ictA1 HIS 56 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.66 1ictA1 GLY 57 H 0.08 0.17 0.21 -0.55 8.43 8.34 1ictA1 GLY 57 HA2 0.03 0.06 0.39 -0.51 4.01 3.99 1ictA1 GLY 57 HA3 0.03 0.07 0.46 -0.51 4.01 4.06 1ictA1 LEU 58 H -0.02 0.07 0.08 -0.55 8.37 7.95 1ictA1 LEU 58 HA -0.02 0.17 0.60 -0.75 4.35 4.35 1ictA1 LEU 58 HB2 -0.04 0.08 -0.05 -0.04 1.64 1.59 1ictA1 LEU 58 HB3 -0.03 -0.04 -0.12 -0.04 1.64 1.41 1ictA1 LEU 58 HG 0.02 -0.07 -0.13 -0.04 1.64 1.43 1ictA1 LEU 58 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.69 1ictA1 LEU 58 HD23 -0.05 0.02 -0.18 -0.04 0.89 0.64 1ictA1 THR 59 H -0.00 0.11 0.14 -0.55 8.28 7.97 1ictA1 THR 59 HA 0.05 0.20 0.54 -0.75 4.39 4.43 1ictA1 THR 59 HB 0.38 0.10 -0.22 -0.04 4.32 4.54 1ictA1 THR 59 HG23 -0.26 -0.01 -0.20 -0.04 1.22 0.70 1ictA1 THR 60 H 0.12 0.21 0.16 -0.55 8.28 8.22 1ictA1 THR 60 HA 0.06 0.25 0.94 -0.75 4.39 4.89 1ictA1 THR 60 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 1ictA1 THR 60 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 1ictA1 GLU 61 H 0.09 0.22 0.16 -0.55 8.60 8.52 1ictA1 GLU 61 HA 0.19 0.11 0.32 -0.75 4.29 4.15 1ictA1 GLU 61 HB2 0.07 -0.04 0.18 -0.04 2.09 2.26 1ictA1 GLU 61 HB3 0.08 0.06 -0.06 -0.04 1.99 2.03 1ictA1 GLU 61 HG2 0.09 0.01 0.05 -0.04 2.34 2.46 1ictA1 GLU 61 HG3 0.06 0.02 0.02 -0.04 2.34 2.40 1ictA1 GLU 62 H 0.09 0.03 -0.17 -0.55 8.60 8.00 1ictA1 GLU 62 HA 0.08 0.11 0.37 -0.75 4.29 4.10 1ictA1 GLU 62 HB2 0.06 -0.02 -0.01 -0.04 2.09 2.08 1ictA1 GLU 62 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 1ictA1 GLU 62 HG2 0.05 -0.09 0.05 -0.04 2.34 2.31 1ictA1 GLU 62 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 1ictA1 GLU 63 H 0.14 0.04 -0.22 -0.55 8.60 8.01 1ictA1 GLU 63 HA 0.15 0.12 0.57 -0.75 4.29 4.38 1ictA1 GLU 63 HB2 0.16 -0.11 0.11 -0.04 2.09 2.22 1ictA1 GLU 63 HB3 0.07 0.05 0.08 -0.04 1.99 2.15 1ictA1 GLU 63 HG2 0.04 0.05 -0.01 -0.04 2.34 2.37 1ictA1 GLU 63 HG3 0.06 -0.13 0.02 -0.04 2.34 2.26 1ictA1 PHE 64 H 0.37 0.41 -0.17 -0.55 8.34 8.39 1ictA1 PHE 64 HA 0.28 0.05 0.44 -0.75 4.62 4.63 1ictA1 PHE 64 HB2 0.15 -0.12 -0.04 -0.04 3.15 3.10 1ictA1 PHE 64 HB3 0.09 0.06 0.10 -0.04 3.06 3.28 1ictA1 PHE 64 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.03 1ictA1 PHE 64 HE2 -0.73 0.02 -0.09 -0.04 7.38 6.53 1ictA1 PHE 64 HZ -0.38 -0.07 -0.08 -0.04 7.32 6.74 1ictA1 VAL 65 H 0.29 0.41 -0.01 -0.55 8.24 8.39 1ictA1 VAL 65 HA 0.02 0.08 0.37 -0.75 4.13 3.85 1ictA1 VAL 65 HB 0.05 -0.17 0.19 -0.04 2.12 2.15 1ictA1 VAL 65 HG13 0.09 0.01 -0.00 -0.04 0.97 1.03 1ictA1 VAL 65 HG23 0.16 0.07 0.03 -0.04 0.95 1.18 1ictA1 GLU 66 H -0.00 0.03 0.11 -0.55 8.60 8.19 1ictA1 GLU 66 HA -0.07 0.20 0.45 -0.75 4.29 4.12 1ictA1 GLU 66 HB2 -0.02 0.09 0.09 -0.04 2.09 2.20 1ictA1 GLU 66 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.93 1ictA1 GLU 66 HG2 -0.02 -0.07 -0.11 -0.04 2.34 2.10 1ictA1 GLU 66 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.19 1ictA1 GLY 67 H -0.01 0.34 0.21 -0.55 8.43 8.43 1ictA1 GLY 67 HA2 -0.06 -0.04 0.26 -0.51 4.01 3.66 1ictA1 GLY 67 HA3 -0.09 0.23 0.82 -0.51 4.01 4.47 1ictA1 ILE 68 H -0.15 0.14 0.18 -0.55 8.25 7.87 1ictA1 ILE 68 HA -0.07 0.23 1.04 -0.75 4.18 4.62 1ictA1 ILE 68 HB -0.10 -0.07 0.17 -0.04 1.89 1.84 1ictA1 ILE 68 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1ictA1 ILE 68 HG13 -0.06 -0.07 -0.04 -0.04 1.21 1.00 1ictA1 ILE 68 HG23 0.12 0.01 -0.20 -0.04 0.93 0.82 1ictA1 ILE 68 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.77 1ictA1 TYR 69 H -0.28 0.58 0.39 -0.55 8.29 8.42 1ictA1 TYR 69 HA 0.03 0.18 1.14 -0.75 4.56 5.15 1ictA1 TYR 69 HB2 -0.99 -0.07 0.04 -0.04 3.06 2.00 1ictA1 TYR 69 HB3 -0.22 0.07 -0.01 -0.04 2.98 2.77 1ictA1 TYR 69 HD2 -0.38 0.00 -0.20 -0.04 7.15 6.53 1ictA1 TYR 69 HE2 -1.02 0.05 -0.26 -0.04 6.85 5.59 1ictA1 LYS 70 H 0.07 0.55 0.20 -0.55 8.42 8.69 1ictA1 LYS 70 HA -0.12 0.21 0.94 -0.75 4.32 4.60 1ictA1 LYS 70 HB2 -1.03 0.01 -0.12 -0.04 1.87 0.69 1ictA1 LYS 70 HB3 -0.59 -0.06 0.07 -0.04 1.79 1.17 1ictA1 LYS 70 HG2 -0.50 -0.01 -0.33 -0.04 1.46 0.58 1ictA1 LYS 70 HG3 -0.41 -0.00 -0.15 -0.04 1.46 0.86 1ictA1 LYS 70 HD2 -0.91 -0.01 -0.11 -0.04 1.69 0.61 1ictA1 LYS 70 HD3 -0.55 -0.02 -0.14 -0.04 1.68 0.93 1ictA1 LYS 70 HE2 -0.47 -0.00 -0.11 -0.04 2.99 2.37 1ictA1 LYS 70 HE3 -1.95 0.00 -0.13 -0.04 2.99 0.88 1ictA1 VAL 71 H -0.03 0.67 0.25 -0.55 8.24 8.58 1ictA1 VAL 71 HA -0.13 0.23 0.97 -0.75 4.13 4.45 1ictA1 VAL 71 HB 0.01 -0.04 0.22 -0.04 2.12 2.26 1ictA1 VAL 71 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 1ictA1 VAL 71 HG23 0.14 0.00 -0.12 -0.04 0.95 0.93 1ictA1 GLU 72 H -0.33 0.88 0.27 -0.55 8.60 8.87 1ictA1 GLU 72 HA -0.28 0.13 1.10 -0.75 4.29 4.49 1ictA1 GLU 72 HB2 -0.53 -0.03 -0.09 -0.04 2.09 1.40 1ictA1 GLU 72 HB3 -0.49 0.04 0.14 -0.04 1.99 1.64 1ictA1 GLU 72 HG2 -0.30 -0.01 -0.39 -0.04 2.34 1.60 1ictA1 GLU 72 HG3 -0.63 -0.04 -0.16 -0.04 2.34 1.47 1ictA1 ILE 73 H -0.19 0.79 0.37 -0.55 8.25 8.66 1ictA1 ILE 73 HA -0.10 0.21 0.92 -0.75 4.18 4.46 1ictA1 ILE 73 HB -0.17 -0.01 0.13 -0.04 1.89 1.80 1ictA1 ILE 73 HG12 -0.13 -0.00 -0.23 -0.04 1.49 1.09 1ictA1 ILE 73 HG13 -0.14 0.05 -0.11 -0.04 1.21 0.96 1ictA1 ILE 73 HG23 -0.15 -0.01 -0.29 -0.04 0.93 0.44 1ictA1 ILE 73 HD13 -0.12 0.00 -0.15 -0.04 0.88 0.57 1ictA1 ASP 74 H -0.04 0.69 0.21 -0.55 8.40 8.72 1ictA1 ASP 74 HA 0.01 0.09 0.62 -0.75 4.63 4.60 1ictA1 ASP 74 HB2 0.05 0.15 0.20 -0.04 2.71 3.08 1ictA1 ASP 74 HB3 0.01 -0.07 0.34 -0.04 2.70 2.93 1ictA1 THR 75 H -0.01 0.36 0.19 -0.55 8.28 8.27 1ictA1 THR 75 HA -0.13 0.08 0.35 -0.75 4.39 3.93 1ictA1 THR 75 HB 0.15 0.02 -0.06 -0.04 4.32 4.39 1ictA1 THR 75 HG23 -0.13 0.06 -0.08 -0.04 1.22 1.02 1ictA1 LYS 76 H 0.08 0.21 -0.12 -0.55 8.42 8.04 1ictA1 LYS 76 HA 0.23 0.10 0.45 -0.75 4.32 4.34 1ictA1 LYS 76 HB2 0.06 0.19 0.13 -0.04 1.87 2.21 1ictA1 LYS 76 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 1ictA1 LYS 76 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.34 1ictA1 LYS 76 HG3 0.07 -0.05 0.01 -0.04 1.46 1.44 1ictA1 LYS 76 HD2 0.01 0.10 -0.02 -0.04 1.69 1.74 1ictA1 LYS 76 HD3 -0.02 -0.02 0.08 -0.04 1.68 1.68 1ictA1 LYS 76 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1ictA1 LYS 76 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.93 1ictA1 SER 77 H 0.04 0.10 -0.32 -0.55 8.46 7.74 1ictA1 SER 77 HA 0.04 0.10 0.44 -0.75 4.49 4.32 1ictA1 SER 77 HB2 0.03 0.08 0.09 -0.04 3.95 4.10 1ictA1 SER 77 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 1ictA1 TYR 78 H 0.03 0.21 -0.20 -0.55 8.29 7.78 1ictA1 TYR 78 HA -0.16 0.10 0.40 -0.75 4.56 4.15 1ictA1 TYR 78 HB2 -0.29 0.01 0.09 -0.04 3.06 2.82 1ictA1 TYR 78 HB3 -0.59 0.10 0.15 -0.04 2.98 2.60 1ictA1 TYR 78 HD2 -1.22 0.06 -0.12 -0.04 7.15 5.83 1ictA1 TYR 78 HE2 -0.74 0.01 -0.07 -0.04 6.85 6.00 1ictA1 TRP 79 H -0.01 0.42 -0.15 -0.55 7.97 7.68 1ictA1 TRP 79 HA -0.14 -0.00 0.41 -0.75 4.62 4.13 1ictA1 TRP 79 HB2 0.03 0.11 0.15 -0.04 3.23 3.47 1ictA1 TRP 79 HB3 0.01 0.01 -0.05 -0.04 3.23 3.15 1ictA1 TRP 79 HD1 0.09 0.03 -0.12 -0.04 7.22 7.18 1ictA1 TRP 79 HE1 0.13 -0.00 -0.19 -0.04 10.20 10.10 1ictA1 TRP 79 HE3 -0.05 0.03 -0.03 -0.04 7.59 7.50 1ictA1 TRP 79 HZ2 0.15 -0.10 -0.58 -0.04 7.44 6.87 1ictA1 TRP 79 HZ3 0.07 0.00 -0.04 -0.04 7.13 7.12 1ictA1 TRP 79 HH2 0.18 -0.14 -0.02 -0.04 7.19 7.17 1ictA1 LYS 80 H 0.17 0.50 0.01 -0.55 8.42 8.54 1ictA1 LYS 80 HA 0.08 0.10 0.36 -0.75 4.32 4.11 1ictA1 LYS 80 HB2 0.05 0.04 0.19 -0.04 1.87 2.11 1ictA1 LYS 80 HB3 0.04 -0.05 -0.01 -0.04 1.79 1.73 1ictA1 LYS 80 HG2 0.05 -0.04 0.07 -0.04 1.46 1.51 1ictA1 LYS 80 HG3 0.08 0.15 0.16 -0.04 1.46 1.81 1ictA1 LYS 80 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1ictA1 LYS 80 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1ictA1 LYS 80 HE2 0.04 -0.01 -0.23 -0.04 2.99 2.76 1ictA1 LYS 80 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1ictA1 ALA 81 H -0.01 0.39 -0.50 -0.55 8.40 7.73 1ictA1 ALA 81 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 1ictA1 ALA 81 HB3 -0.08 0.05 0.11 -0.04 1.41 1.45 1ictA1 LEU 82 H -0.04 0.38 -0.08 -0.55 8.37 8.09 1ictA1 LEU 82 HA -0.02 0.04 0.50 -0.75 4.35 4.11 1ictA1 LEU 82 HB2 0.14 0.07 0.16 -0.04 1.64 1.97 1ictA1 LEU 82 HB3 0.07 -0.08 0.09 -0.04 1.64 1.68 1ictA1 LEU 82 HG -0.31 0.13 0.06 -0.04 1.64 1.48 1ictA1 LEU 82 HD13 -0.21 -0.04 -0.04 -0.04 0.93 0.60 1ictA1 LEU 82 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.75 1ictA1 GLY 83 H 0.04 0.32 -0.44 -0.55 8.43 7.81 1ictA1 GLY 83 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 1ictA1 GLY 83 HA3 0.03 0.11 0.79 -0.51 4.01 4.43 1ictA1 ILE 84 H 0.10 0.37 -0.07 -0.55 8.25 8.09 1ictA1 ILE 84 HA 0.02 0.17 0.82 -0.75 4.18 4.43 1ictA1 ILE 84 HB 0.06 -0.07 -0.10 -0.04 1.89 1.75 1ictA1 ILE 84 HG12 0.01 0.08 -0.22 -0.04 1.49 1.31 1ictA1 ILE 84 HG13 0.08 0.01 -0.43 -0.04 1.21 0.83 1ictA1 ILE 84 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.60 1ictA1 ILE 84 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1ictA1 SER 85 H 0.01 0.18 0.05 -0.55 8.46 8.15 1ictA1 SER 85 HA 0.04 0.17 0.80 -0.75 4.49 4.74 1ictA1 SER 85 HB2 0.02 -0.05 0.16 -0.04 3.95 4.05 1ictA1 SER 85 HB3 0.01 0.08 0.05 -0.04 3.93 4.02 1ictA1 PRO 86 HA -0.36 0.04 0.57 -0.51 4.44 4.18 1ictA1 PRO 86 HB2 0.11 0.02 0.03 -0.04 2.28 2.39 1ictA1 PRO 86 HB3 -0.14 -0.06 0.05 -0.04 2.02 1.83 1ictA1 PRO 86 HG2 0.09 0.12 -0.02 -0.04 2.03 2.18 1ictA1 PRO 86 HG3 0.36 -0.02 0.11 -0.04 2.03 2.43 1ictA1 PRO 86 HD2 0.07 0.09 0.29 -0.04 3.68 4.08 1ictA1 PRO 86 HD3 0.17 0.29 0.05 -0.04 3.65 4.11 1ictA1 PHE 87 H -0.29 0.45 0.23 -0.55 8.34 8.18 1ictA1 PHE 87 HA -0.33 0.11 0.50 -0.75 4.62 4.14 1ictA1 PHE 87 HB2 -0.80 -0.02 0.14 -0.04 3.15 2.43 1ictA1 PHE 87 HB3 -0.57 -0.06 0.25 -0.04 3.06 2.64 1ictA1 PHE 87 HD2 -0.74 -0.01 -0.02 -0.04 7.28 6.47 1ictA1 PHE 87 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.25 1ictA1 PHE 87 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.23 1ictA1 HIS 88 H -0.01 0.08 0.09 -0.55 8.41 8.02 1ictA1 HIS 88 HA -0.26 0.08 0.51 -0.75 4.63 4.20 1ictA1 HIS 88 HB2 0.09 -0.06 -0.05 -0.04 3.26 3.20 1ictA1 HIS 88 HB3 0.03 0.13 0.19 -0.04 3.20 3.50 1ictA1 HIS 88 HD2 0.32 0.01 0.05 -0.04 6.97 7.31 1ictA1 HIS 88 HE1 0.27 -0.02 -0.29 -0.04 7.75 7.67 1ictA1 GLU 89 H -0.16 0.13 0.22 -0.55 8.60 8.25 1ictA1 GLU 89 HA -0.07 0.16 0.61 -0.75 4.29 4.23 1ictA1 GLU 89 HB2 -0.44 -0.03 0.07 -0.04 2.09 1.64 1ictA1 GLU 89 HB3 -0.16 -0.00 0.07 -0.04 1.99 1.86 1ictA1 GLU 89 HG2 -0.21 -0.00 0.09 -0.04 2.34 2.19 1ictA1 GLU 89 HG3 -0.17 -0.00 0.04 -0.04 2.34 2.17 1ictA1 HIS 90 H -0.15 0.18 0.11 -0.55 8.41 8.01 1ictA1 HIS 90 HA -0.06 -0.08 0.43 -0.75 4.63 4.17 1ictA1 HIS 90 HB2 -0.11 0.08 0.09 -0.04 3.26 3.28 1ictA1 HIS 90 HB3 -0.06 0.15 -0.01 -0.04 3.20 3.24 1ictA1 HIS 90 HD2 -0.06 0.06 -0.18 -0.04 6.97 6.74 1ictA1 HIS 90 HE1 -0.04 0.02 -0.10 -0.04 7.75 7.59 1ictA1 ALA 91 H -0.07 0.55 0.25 -0.55 8.40 8.58 1ictA1 ALA 91 HA -0.34 0.14 0.83 -0.75 4.34 4.21 1ictA1 ALA 91 HB3 -0.87 0.02 -0.01 -0.04 1.41 0.51 1ictA1 GLU 92 H -0.06 0.24 0.17 -0.55 8.60 8.41 1ictA1 GLU 92 HA -0.17 0.31 1.21 -0.75 4.29 4.89 1ictA1 GLU 92 HB2 -0.24 0.05 -0.09 -0.04 2.09 1.77 1ictA1 GLU 92 HB3 -0.36 -0.07 -0.08 -0.04 1.99 1.44 1ictA1 GLU 92 HG2 -0.06 -0.05 -0.02 -0.04 2.34 2.17 1ictA1 GLU 92 HG3 -0.05 0.01 -0.10 -0.04 2.34 2.17 1ictA1 VAL 93 H -0.07 0.71 0.32 -0.55 8.24 8.65 1ictA1 VAL 93 HA 0.05 0.15 0.86 -0.75 4.13 4.44 1ictA1 VAL 93 HB 0.04 -0.05 0.17 -0.04 2.12 2.24 1ictA1 VAL 93 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1ictA1 VAL 93 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1ictA1 VAL 94 H 0.09 0.22 0.11 -0.55 8.24 8.11 1ictA1 VAL 94 HA 0.09 0.34 1.12 -0.75 4.13 4.93 1ictA1 VAL 94 HB 0.10 -0.01 0.12 -0.04 2.12 2.29 1ictA1 VAL 94 HG13 0.18 0.01 -0.15 -0.04 0.97 0.97 1ictA1 VAL 94 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.74 1ictA1 PHE 95 H -0.05 0.61 0.33 -0.55 8.34 8.68 1ictA1 PHE 95 HA 0.05 0.17 0.83 -0.75 4.62 4.92 1ictA1 PHE 95 HB2 -0.00 -0.01 0.03 -0.04 3.15 3.12 1ictA1 PHE 95 HB3 0.01 0.03 -0.28 -0.04 3.06 2.78 1ictA1 PHE 95 HD2 -0.13 0.04 -0.38 -0.04 7.28 6.77 1ictA1 PHE 95 HE2 -0.45 0.00 -0.14 -0.04 7.38 6.75 1ictA1 PHE 95 HZ -0.27 0.01 -0.12 -0.04 7.32 6.90 1ictA1 THR 96 H 0.19 0.20 0.15 -0.55 8.28 8.27 1ictA1 THR 96 HA -0.04 0.19 0.92 -0.75 4.39 4.70 1ictA1 THR 96 HB 0.08 -0.03 0.19 -0.04 4.32 4.52 1ictA1 THR 96 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.05 1ictA1 ALA 97 H -0.11 0.65 0.33 -0.55 8.40 8.73 1ictA1 ALA 97 HA 0.08 0.08 0.91 -0.75 4.34 4.65 1ictA1 ALA 97 HB3 -0.36 0.03 -0.00 -0.04 1.41 1.04 1ictA1 ASN 98 H 0.31 0.13 0.17 -0.55 8.53 8.59 1ictA1 ASN 98 HA 0.06 0.17 0.35 -0.75 4.76 4.59 1ictA1 ASN 98 HB2 -0.19 0.16 -0.32 -0.04 2.88 2.50 1ictA1 ASN 98 HB3 -0.07 -0.03 0.03 -0.04 2.79 2.68 1ictA1 ASN 98 HD21 -0.57 -0.04 0.02 -0.04 7.03 6.40 1ictA1 ASN 98 HD22 -0.61 0.28 -0.22 -0.04 7.74 7.15 1ictA1 ASP 99 H 0.06 0.05 -0.35 -0.55 8.40 7.62 1ictA1 ASP 99 HA 0.01 0.09 0.33 -0.75 4.63 4.30 1ictA1 ASP 99 HB2 0.02 0.03 -0.05 -0.04 2.71 2.67 1ictA1 ASP 99 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 1ictA1 SER 100 H 0.04 -0.01 -0.04 -0.55 8.46 7.90 1ictA1 SER 100 HA 0.01 0.09 0.48 -0.75 4.49 4.32 1ictA1 SER 100 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 1ictA1 SER 100 HB3 0.01 0.03 -0.04 -0.04 3.93 3.90 1ictA1 GLY 101 H 0.02 0.09 -0.09 -0.55 8.43 7.91 1ictA1 GLY 101 HA2 0.00 0.18 0.32 -0.51 4.01 4.01 1ictA1 GLY 101 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 1ictA1 PRO 102 HA 0.00 0.08 0.49 -0.51 4.44 4.51 1ictA1 PRO 102 HB2 0.02 0.02 0.10 -0.04 2.28 2.37 1ictA1 PRO 102 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1ictA1 PRO 102 HG2 -0.00 0.02 0.16 -0.04 2.03 2.17 1ictA1 PRO 102 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1ictA1 PRO 102 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 1ictA1 PRO 102 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1ictA1 ARG 103 H 0.00 0.19 0.33 -0.55 8.46 8.43 1ictA1 ARG 103 HA -0.11 0.23 0.94 -0.75 4.34 4.65 1ictA1 ARG 103 HB2 -0.15 -0.05 0.08 -0.04 1.90 1.73 1ictA1 ARG 103 HB3 -0.61 -0.03 -0.11 -0.04 1.80 1.01 1ictA1 ARG 103 HG2 -0.13 -0.07 -0.14 -0.04 1.67 1.29 1ictA1 ARG 103 HG3 -0.15 0.04 -0.25 -0.04 1.67 1.27 1ictA1 ARG 103 HD2 -0.06 0.28 -0.48 -0.04 3.22 2.92 1ictA1 ARG 103 HD3 -0.04 -0.04 -0.51 -0.04 3.22 2.58 1ictA1 ARG 104 H -0.14 0.91 0.35 -0.55 8.46 9.03 1ictA1 ARG 104 HA 0.08 0.16 1.00 -0.75 4.34 4.82 1ictA1 ARG 104 HB2 -0.05 -0.02 0.08 -0.04 1.90 1.88 1ictA1 ARG 104 HB3 0.01 0.15 0.04 -0.04 1.80 1.95 1ictA1 ARG 104 HG2 0.04 -0.05 -0.17 -0.04 1.67 1.45 1ictA1 ARG 104 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.45 1ictA1 ARG 104 HD2 0.03 0.06 -0.23 -0.04 3.22 3.03 1ictA1 ARG 104 HD3 0.02 -0.11 -0.10 -0.04 3.22 2.99 1ictA1 TYR 105 H 0.31 0.49 0.36 -0.55 8.29 8.90 1ictA1 TYR 105 HA -0.03 0.13 0.81 -0.75 4.56 4.72 1ictA1 TYR 105 HB2 -0.00 -0.02 0.10 -0.04 3.06 3.10 1ictA1 TYR 105 HB3 -0.16 -0.07 -0.06 -0.04 2.98 2.65 1ictA1 TYR 105 HD2 0.15 0.05 -0.01 -0.04 7.15 7.31 1ictA1 TYR 105 HE2 0.03 0.05 0.04 -0.04 6.85 6.93 1ictA1 THR 106 H 0.02 0.15 0.09 -0.55 8.28 7.99 1ictA1 THR 106 HA -0.01 0.16 0.85 -0.75 4.39 4.64 1ictA1 THR 106 HB -0.02 -0.05 0.14 -0.04 4.32 4.36 1ictA1 THR 106 HG23 -0.02 -0.02 -0.23 -0.04 1.22 0.91 1ictA1 ILE 107 H -0.05 0.82 0.29 -0.55 8.25 8.76 1ictA1 ILE 107 HA -0.08 0.16 0.97 -0.75 4.18 4.48 1ictA1 ILE 107 HB -0.08 -0.03 0.21 -0.04 1.89 1.94 1ictA1 ILE 107 HG12 -0.14 0.04 -0.06 -0.04 1.49 1.28 1ictA1 ILE 107 HG13 -0.19 -0.01 -0.06 -0.04 1.21 0.90 1ictA1 ILE 107 HG23 -0.08 0.00 -0.14 -0.04 0.93 0.67 1ictA1 ILE 107 HD13 -0.37 -0.00 -0.17 -0.04 0.88 0.29 1ictA1 ALA 108 H -0.04 0.69 0.39 -0.55 8.40 8.90 1ictA1 ALA 108 HA -0.03 0.31 1.13 -0.75 4.34 4.99 1ictA1 ALA 108 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.32 1ictA1 ALA 109 H -0.03 0.64 0.42 -0.55 8.40 8.88 1ictA1 ALA 109 HA 0.02 0.32 1.02 -0.75 4.34 4.95 1ictA1 ALA 109 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.30 1ictA1 LEU 110 H 0.06 0.63 0.33 -0.55 8.37 8.85 1ictA1 LEU 110 HA 0.04 0.11 0.85 -0.75 4.35 4.59 1ictA1 LEU 110 HB2 0.04 0.02 0.02 -0.04 1.64 1.67 1ictA1 LEU 110 HB3 0.07 -0.09 0.18 -0.04 1.64 1.76 1ictA1 LEU 110 HG 0.09 0.02 -0.24 -0.04 1.64 1.47 1ictA1 LEU 110 HD13 0.05 0.01 -0.12 -0.04 0.93 0.82 1ictA1 LEU 110 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 1ictA1 LEU 111 H 0.10 0.73 0.37 -0.55 8.37 9.02 1ictA1 LEU 111 HA 0.27 0.23 1.16 -0.75 4.35 5.26 1ictA1 LEU 111 HB2 0.14 -0.03 0.15 -0.04 1.64 1.86 1ictA1 LEU 111 HB3 0.44 0.02 0.02 -0.04 1.64 2.08 1ictA1 LEU 111 HG -0.08 0.10 -0.03 -0.04 1.64 1.58 1ictA1 LEU 111 HD13 -0.44 -0.01 -0.09 -0.04 0.93 0.35 1ictA1 LEU 111 HD23 0.02 0.00 -0.23 -0.04 0.89 0.64 1ictA1 SER 112 H 0.39 0.57 0.41 -0.55 8.46 9.29 1ictA1 SER 112 HA 0.10 0.06 0.74 -0.75 4.49 4.64 1ictA1 SER 112 HB2 0.14 0.17 0.01 -0.04 3.95 4.22 1ictA1 SER 112 HB3 0.05 -0.10 0.03 -0.04 3.93 3.86 1ictA1 PRO 113 HA -0.78 0.06 0.45 -0.51 4.44 3.66 1ictA1 PRO 113 HB2 -0.02 -0.00 0.12 -0.04 2.28 2.33 1ictA1 PRO 113 HB3 -0.38 0.10 0.03 -0.04 2.02 1.73 1ictA1 PRO 113 HG2 -0.39 0.10 0.06 -0.04 2.03 1.75 1ictA1 PRO 113 HG3 -1.28 0.06 0.04 -0.04 2.03 0.79 1ictA1 PRO 113 HD2 -0.21 0.12 0.20 -0.04 3.68 3.74 1ictA1 PRO 113 HD3 -0.62 0.10 0.20 -0.04 3.65 3.28 1ictA1 TYR 114 H 0.12 0.12 -0.10 -0.55 8.29 7.88 1ictA1 TYR 114 HA 0.03 0.19 1.07 -0.75 4.56 5.09 1ictA1 TYR 114 HB2 -0.10 0.00 0.07 -0.04 3.06 2.99 1ictA1 TYR 114 HB3 -0.19 0.03 0.19 -0.04 2.98 2.97 1ictA1 TYR 114 HD2 -0.23 -0.05 -0.02 -0.04 7.15 6.82 1ictA1 TYR 114 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 1ictA1 SER 115 H 0.18 0.33 -0.31 -0.55 8.46 8.10 1ictA1 SER 115 HA 0.20 0.12 0.62 -0.75 4.49 4.68 1ictA1 SER 115 HB2 0.06 0.08 -0.23 -0.04 3.95 3.81 1ictA1 SER 115 HB3 0.08 -0.06 -0.09 -0.04 3.93 3.81 1ictA1 TYR 116 H -0.11 0.31 0.20 -0.55 8.29 8.14 1ictA1 TYR 116 HA 0.08 0.30 0.80 -0.75 4.56 4.98 1ictA1 TYR 116 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 1ictA1 TYR 116 HB3 0.03 0.02 -0.09 -0.04 2.98 2.89 1ictA1 TYR 116 HD2 -0.53 0.01 -0.26 -0.04 7.15 6.33 1ictA1 TYR 116 HE2 -0.33 0.03 0.00 -0.04 6.85 6.51 1ictA1 SER 117 H 0.16 0.50 0.32 -0.55 8.46 8.89 1ictA1 SER 117 HA -0.01 0.18 0.98 -0.75 4.49 4.89 1ictA1 SER 117 HB2 0.02 0.02 -0.07 -0.04 3.95 3.87 1ictA1 SER 117 HB3 0.05 -0.06 0.11 -0.04 3.93 3.99 1ictA1 THR 118 H 0.05 0.24 0.19 -0.55 8.28 8.21 1ictA1 THR 118 HA 0.04 0.29 1.08 -0.75 4.39 5.04 1ictA1 THR 118 HB 0.12 -0.05 -0.14 -0.04 4.32 4.21 1ictA1 THR 118 HG23 0.10 -0.01 0.01 -0.04 1.22 1.28 1ictA1 THR 119 H 0.00 0.50 0.31 -0.55 8.28 8.54 1ictA1 THR 119 HA -0.00 0.15 0.88 -0.75 4.39 4.67 1ictA1 THR 119 HB 0.00 -0.01 -0.06 -0.04 4.32 4.22 1ictA1 THR 119 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 1ictA1 ALA 120 H -0.01 0.20 0.23 -0.55 8.40 8.27 1ictA1 ALA 120 HA -0.05 0.32 1.11 -0.75 4.34 4.97 1ictA1 ALA 120 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.32 1ictA1 VAL 121 H -0.02 0.40 0.19 -0.55 8.24 8.26 1ictA1 VAL 121 HA -0.02 0.17 0.92 -0.75 4.13 4.44 1ictA1 VAL 121 HB -0.02 -0.01 0.18 -0.04 2.12 2.23 1ictA1 VAL 121 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 1ictA1 VAL 121 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 1ictA1 VAL 122 H -0.03 0.13 -0.00 -0.55 8.24 7.78 1ictA1 VAL 122 HA -0.23 0.12 0.53 -0.75 4.13 3.80 1ictA1 VAL 122 HB -0.06 -0.00 0.11 -0.04 2.12 2.12 1ictA1 VAL 122 HG13 -0.27 -0.00 -0.18 -0.04 0.97 0.48 1ictA1 VAL 122 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1ictA1 THR 123 H -0.20 0.63 0.32 -0.55 8.28 8.47 1ictA1 THR 123 HA -0.08 0.09 0.87 -0.75 4.39 4.52 1ictA1 THR 123 HB -0.06 0.09 0.05 -0.04 4.32 4.36 1ictA1 THR 123 HG23 -0.04 0.05 -0.02 -0.04 1.22 1.16 1ictA1 ASN 124 H -0.05 0.11 0.16 -0.55 8.53 8.20 1ictA1 ASN 124 HA -0.05 0.14 0.66 -0.75 4.76 4.76 1ictA1 ASN 124 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.88 1ictA1 ASN 124 HB3 -0.02 0.11 0.08 -0.04 2.79 2.91 1ictA1 ASN 124 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.94 1ictA1 ASN 124 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 1ictA1 PRO 125 HA -0.01 0.17 0.35 -0.51 4.44 4.43 1ictA1 PRO 125 HB2 0.01 0.00 0.06 -0.04 2.28 2.30 1ictA1 PRO 125 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 1ictA1 PRO 125 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 1ictA1 PRO 125 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 1ictA1 PRO 125 HD2 -0.02 0.08 0.27 -0.04 3.68 3.97 1ictA1 PRO 125 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96