============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 11 1.000 5.413 -0.182 3.889 -99.200 -91.000 HIS 19 0.900 1.845 5.631 2.086 -99.200 -91.000 HIS 30 0.900 -6.277 8.360 1.452 -99.200 -91.000 PHE 40 1.000 -9.653 8.481 4.989 -99.200 -91.000 PHE 45 1.000 -7.717 -4.625 5.438 -99.200 -91.000 TYR 52 0.840 -8.278 1.318 -7.957 -99.200 -91.000 TRP 64 1.040 4.478 2.496 -6.628 -99.200 -91.000 TRP6 64 1.020 6.851 2.715 -6.405 -99.200 -91.000 TYR 79 0.840 4.929 -5.781 5.123 -99.200 -91.000 TYR 81 0.840 -6.333 -7.440 3.441 -99.200 -91.000 TRP 89 1.040 0.251 0.108 9.558 -99.200 -91.000 TRP6 89 1.020 1.773 -0.253 7.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cedA12 GLU 1 HA -0.00 0.03 0.18 -0.75 4.29 3.75 1cedA12 GLU 1 HB2 -0.00 -0.12 0.03 -0.04 2.09 1.97 1cedA12 GLU 1 HB3 -0.00 0.07 -0.13 -0.04 1.99 1.88 1cedA12 GLU 1 HG2 -0.00 0.03 -0.02 -0.04 2.34 2.31 1cedA12 GLU 1 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1cedA12 ALA 2 H 0.00 -0.02 0.01 -0.55 8.40 7.85 1cedA12 ALA 2 HA 0.01 0.10 0.23 -0.75 4.34 3.93 1cedA12 ALA 2 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 1cedA12 ASP 3 H 0.01 0.08 0.13 -0.55 8.40 8.06 1cedA12 ASP 3 HA 0.01 0.21 0.83 -0.75 4.63 4.92 1cedA12 ASP 3 HB2 0.00 0.14 0.12 -0.04 2.71 2.93 1cedA12 ASP 3 HB3 -0.00 -0.02 0.14 -0.04 2.70 2.79 1cedA12 LEU 4 H 0.02 0.22 0.19 -0.55 8.37 8.26 1cedA12 LEU 4 HA 0.11 0.19 0.49 -0.75 4.35 4.38 1cedA12 LEU 4 HB2 0.05 -0.01 0.09 -0.04 1.64 1.73 1cedA12 LEU 4 HB3 0.16 0.06 0.03 -0.04 1.64 1.85 1cedA12 LEU 4 HG 0.03 -0.00 0.09 -0.04 1.64 1.71 1cedA12 LEU 4 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1cedA12 LEU 4 HD23 0.05 0.03 -0.20 -0.04 0.89 0.73 1cedA12 ALA 5 H -0.00 0.08 -0.01 -0.55 8.40 7.91 1cedA12 ALA 5 HA -0.08 0.17 0.51 -0.75 4.34 4.19 1cedA12 ALA 5 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1cedA12 LEU 6 H -0.02 0.03 -0.16 -0.55 8.37 7.68 1cedA12 LEU 6 HA -0.04 0.10 0.45 -0.75 4.35 4.11 1cedA12 LEU 6 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 1cedA12 LEU 6 HB3 -0.01 0.01 0.03 -0.04 1.64 1.62 1cedA12 LEU 6 HG -0.01 0.05 -0.26 -0.04 1.64 1.38 1cedA12 LEU 6 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 1cedA12 LEU 6 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.69 1cedA12 GLY 7 H -0.02 0.46 -0.37 -0.55 8.43 7.96 1cedA12 GLY 7 HA2 0.01 -0.02 0.10 -0.51 4.01 3.58 1cedA12 GLY 7 HA3 0.04 0.24 -0.07 -0.51 4.01 3.71 1cedA12 LYS 8 H -0.36 0.55 -0.26 -0.55 8.42 7.80 1cedA12 LYS 8 HA -1.06 -0.02 0.46 -0.75 4.32 2.95 1cedA12 LYS 8 HB2 -0.91 0.04 0.14 -0.04 1.87 1.09 1cedA12 LYS 8 HB3 -0.30 0.08 0.21 -0.04 1.79 1.74 1cedA12 LYS 8 HG2 -0.15 0.00 -0.25 -0.04 1.46 1.02 1cedA12 LYS 8 HG3 -0.38 -0.05 0.03 -0.04 1.46 1.01 1cedA12 LYS 8 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 1cedA12 LYS 8 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 1cedA12 LYS 8 HE2 0.13 0.02 -0.01 -0.04 2.99 3.09 1cedA12 LYS 8 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1cedA12 ALA 9 H -0.13 0.67 0.03 -0.55 8.40 8.42 1cedA12 ALA 9 HA -0.05 -0.00 0.37 -0.75 4.34 3.91 1cedA12 ALA 9 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 1cedA12 VAL 10 H -0.06 0.67 -0.18 -0.55 8.24 8.12 1cedA12 VAL 10 HA -0.08 0.02 0.47 -0.75 4.13 3.78 1cedA12 VAL 10 HB -0.04 0.14 0.15 -0.04 2.12 2.33 1cedA12 VAL 10 HG13 -0.18 -0.01 -0.13 -0.04 0.97 0.61 1cedA12 VAL 10 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 1cedA12 PHE 11 H 0.05 0.72 0.04 -0.55 8.34 8.60 1cedA12 PHE 11 HA -0.03 -0.07 0.39 -0.75 4.62 4.16 1cedA12 PHE 11 HB2 0.08 0.09 0.17 -0.04 3.15 3.45 1cedA12 PHE 11 HB3 -0.08 0.09 0.28 -0.04 3.06 3.30 1cedA12 PHE 11 HD2 0.22 0.04 -0.06 -0.04 7.28 7.44 1cedA12 PHE 11 HE2 0.23 0.00 -0.08 -0.04 7.38 7.49 1cedA12 PHE 11 HZ 0.02 0.15 -0.09 -0.04 7.32 7.36 1cedA12 ASP 12 H 0.11 0.76 0.03 -0.55 8.40 8.76 1cedA12 ASP 12 HA 0.06 -0.06 0.36 -0.75 4.63 4.23 1cedA12 ASP 12 HB2 0.00 0.16 0.08 -0.04 2.71 2.91 1cedA12 ASP 12 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.66 1cedA12 GLY 13 H -0.08 0.43 -0.35 -0.55 8.43 7.89 1cedA12 GLY 13 HA2 -0.03 0.05 0.55 -0.51 4.01 4.07 1cedA12 GLY 13 HA3 -0.04 0.02 0.31 -0.51 4.01 3.78 1cedA12 ASN 14 H -0.20 0.54 0.15 -0.55 8.53 8.48 1cedA12 ASN 14 HA -0.01 0.14 0.47 -0.75 4.76 4.61 1cedA12 ASN 14 HB2 -0.46 0.01 0.00 -0.04 2.88 2.40 1cedA12 ASN 14 HB3 -0.91 -0.00 -0.06 -0.04 2.79 1.78 1cedA12 ASN 14 HD21 -0.06 -0.06 0.01 -0.04 7.03 6.88 1cedA12 ASN 14 HD22 -0.14 0.44 0.25 -0.04 7.74 8.24 1cedA12 CYS 15 H -0.39 0.53 0.23 -0.55 8.50 8.32 1cedA12 CYS 15 HA -0.11 0.19 0.56 -0.75 4.58 4.47 1cedA12 CYS 15 HB2 -1.17 -0.02 0.14 -0.04 2.97 1.88 1cedA12 CYS 15 HB3 -0.15 0.01 -0.00 -0.04 2.97 2.78 1cedA12 ALA 16 H -0.72 0.63 0.06 -0.55 8.40 7.83 1cedA12 ALA 16 HA -0.19 -0.06 -0.07 -0.75 4.34 3.27 1cedA12 ALA 16 HB3 -0.12 0.06 -0.03 -0.04 1.41 1.28 1cedA12 ALA 17 H -0.12 0.15 -0.66 -0.55 8.40 7.22 1cedA12 ALA 17 HA -0.04 0.03 0.33 -0.75 4.34 3.91 1cedA12 ALA 17 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.34 1cedA12 CYS 18 H -0.11 0.46 -0.19 -0.55 8.50 8.10 1cedA12 CYS 18 HA -0.13 0.16 0.88 -0.75 4.58 4.73 1cedA12 CYS 18 HB2 -0.38 0.07 0.08 -0.04 2.97 2.70 1cedA12 CYS 18 HB3 -0.40 -0.14 0.07 -0.04 2.97 2.47 1cedA12 HIS 19 H -0.05 0.37 -0.04 -0.55 8.41 8.16 1cedA12 HIS 19 HA -0.07 0.28 0.15 -0.75 4.63 4.24 1cedA12 HIS 19 HB2 -0.03 -0.01 -0.25 -0.04 3.26 2.93 1cedA12 HIS 19 HB3 -0.02 -0.16 -0.10 -0.04 3.20 2.88 1cedA12 HIS 19 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.86 1cedA12 HIS 19 HE1 0.02 0.11 -0.08 -0.04 7.75 7.76 1cedA12 ALA 20 H 0.01 0.45 -0.18 -0.55 8.40 8.13 1cedA12 ALA 20 HA 0.13 -0.11 0.47 -0.75 4.34 4.07 1cedA12 ALA 20 HB3 0.03 0.06 0.05 -0.04 1.41 1.52 1cedA12 GLY 21 H 0.25 0.08 0.20 -0.55 8.43 8.41 1cedA12 GLY 21 HA2 0.29 -0.04 0.33 -0.51 4.01 4.08 1cedA12 GLY 21 HA3 0.08 0.10 0.39 -0.51 4.01 4.06 1cedA12 GLY 22 H -0.34 0.29 -0.08 -0.55 8.43 7.75 1cedA12 GLY 22 HA2 -1.12 -0.00 0.24 -0.51 4.01 2.61 1cedA12 GLY 22 HA3 -2.25 0.01 0.40 -0.51 4.01 1.66 1cedA12 GLY 23 H -0.13 0.40 -0.96 -0.55 8.43 7.19 1cedA12 GLY 23 HA2 -0.10 0.03 0.37 -0.51 4.01 3.80 1cedA12 GLY 23 HA3 -0.06 0.12 0.12 -0.51 4.01 3.68 1cedA12 ASN 24 H 0.04 0.10 0.08 -0.55 8.53 8.20 1cedA12 ASN 24 HA -0.01 0.05 0.35 -0.75 4.76 4.40 1cedA12 ASN 24 HB2 0.15 0.07 -0.21 -0.04 2.88 2.85 1cedA12 ASN 24 HB3 0.05 0.06 -0.24 -0.04 2.79 2.62 1cedA12 ASN 24 HD21 0.03 -0.08 0.01 -0.04 7.03 6.95 1cedA12 ASN 24 HD22 0.21 0.58 0.05 -0.04 7.74 8.54 1cedA12 ASN 25 H -0.12 0.47 0.36 -0.55 8.53 8.69 1cedA12 ASN 25 HA -0.04 0.10 0.63 -0.75 4.76 4.70 1cedA12 ASN 25 HB2 -0.08 0.01 0.25 -0.04 2.88 3.02 1cedA12 ASN 25 HB3 -0.05 -0.07 0.12 -0.04 2.79 2.75 1cedA12 ASN 25 HD21 -0.02 -0.16 -0.05 -0.04 7.03 6.75 1cedA12 ASN 25 HD22 -0.05 0.57 0.11 -0.04 7.74 8.32 1cedA12 VAL 26 H -0.08 -0.01 -0.22 -0.55 8.24 7.38 1cedA12 VAL 26 HA -0.05 0.16 0.64 -0.75 4.13 4.13 1cedA12 VAL 26 HB -0.08 -0.08 0.12 -0.04 2.12 2.04 1cedA12 VAL 26 HG13 -0.06 0.03 -0.06 -0.04 0.97 0.84 1cedA12 VAL 26 HG23 -0.09 0.02 -0.00 -0.04 0.95 0.83 1cedA12 ILE 27 H -0.05 0.13 -0.06 -0.55 8.25 7.72 1cedA12 ILE 27 HA -0.03 0.20 0.75 -0.75 4.18 4.34 1cedA12 ILE 27 HB -0.06 0.03 0.15 -0.04 1.89 1.97 1cedA12 ILE 27 HG12 -0.05 0.07 -0.11 -0.04 1.49 1.36 1cedA12 ILE 27 HG13 -0.07 0.01 -0.17 -0.04 1.21 0.94 1cedA12 ILE 27 HG23 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1cedA12 ILE 27 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.67 1cedA12 PRO 28 HA -0.00 0.38 -0.11 -0.51 4.44 4.20 1cedA12 PRO 28 HB2 -0.00 -0.01 -0.08 -0.04 2.28 2.15 1cedA12 PRO 28 HB3 -0.01 0.11 -0.03 -0.04 2.02 2.04 1cedA12 PRO 28 HG2 -0.01 -0.05 0.03 -0.04 2.03 1.95 1cedA12 PRO 28 HG3 -0.01 0.07 0.00 -0.04 2.03 2.05 1cedA12 PRO 28 HD2 -0.02 0.04 0.12 -0.04 3.68 3.78 1cedA12 PRO 28 HD3 -0.02 0.38 -0.13 -0.04 3.65 3.84 1cedA12 ASP 29 H -0.00 0.07 -0.22 -0.55 8.40 7.70 1cedA12 ASP 29 HA 0.05 0.10 0.52 -0.75 4.63 4.54 1cedA12 ASP 29 HB2 0.00 -0.00 0.05 -0.04 2.71 2.72 1cedA12 ASP 29 HB3 -0.06 0.01 0.01 -0.04 2.70 2.62 1cedA12 HIS 30 H 0.07 0.45 -0.24 -0.55 8.41 8.14 1cedA12 HIS 30 HA 0.05 0.06 0.38 -0.75 4.63 4.38 1cedA12 HIS 30 HB2 -0.20 -0.09 0.06 -0.04 3.26 2.99 1cedA12 HIS 30 HB3 -0.03 0.03 0.19 -0.04 3.20 3.35 1cedA12 HIS 30 HD2 -0.34 -0.03 -0.01 -0.04 6.97 6.55 1cedA12 HIS 30 HE1 0.13 -0.02 -0.14 -0.04 7.75 7.68 1cedA12 THR 31 H 0.14 0.49 -0.01 -0.55 8.28 8.35 1cedA12 THR 31 HA 0.05 -0.04 0.50 -0.75 4.39 4.15 1cedA12 THR 31 HB -0.13 0.18 0.19 -0.04 4.32 4.52 1cedA12 THR 31 HG23 0.00 -0.01 0.05 -0.04 1.22 1.23 1cedA12 LEU 32 H -0.26 0.57 0.22 -0.55 8.37 8.35 1cedA12 LEU 32 HA -0.03 0.13 0.54 -0.75 4.35 4.23 1cedA12 LEU 32 HB2 -0.79 -0.05 0.13 -0.04 1.64 0.89 1cedA12 LEU 32 HB3 0.11 -0.03 0.15 -0.04 1.64 1.83 1cedA12 LEU 32 HG -0.47 0.02 -0.05 -0.04 1.64 1.11 1cedA12 LEU 32 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 1cedA12 LEU 32 HD23 -0.40 0.02 -0.16 -0.04 0.89 0.31 1cedA12 GLN 33 H -0.11 0.07 -0.56 -0.55 8.47 7.32 1cedA12 GLN 33 HA 0.16 0.15 0.63 -0.75 4.36 4.54 1cedA12 GLN 33 HB2 -0.05 -0.10 0.01 -0.04 2.15 1.97 1cedA12 GLN 33 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.01 1cedA12 GLN 33 HG2 -0.10 0.03 0.03 -0.04 2.40 2.32 1cedA12 GLN 33 HG3 -0.03 0.03 0.04 -0.04 2.39 2.39 1cedA12 GLN 33 HE21 -0.73 0.12 -0.04 -0.04 6.97 6.27 1cedA12 GLN 33 HE22 -0.51 0.03 -0.08 -0.04 7.69 7.09 1cedA12 LYS 34 H -0.01 0.20 0.21 -0.55 8.42 8.26 1cedA12 LYS 34 HA -0.46 0.09 0.28 -0.75 4.32 3.48 1cedA12 LYS 34 HB2 -0.19 0.29 0.26 -0.04 1.87 2.19 1cedA12 LYS 34 HB3 -0.15 -0.12 0.22 -0.04 1.79 1.69 1cedA12 LYS 34 HG2 -0.30 -0.07 -0.11 -0.04 1.46 0.94 1cedA12 LYS 34 HG3 -0.75 -0.04 -0.00 -0.04 1.46 0.63 1cedA12 LYS 34 HD2 -0.16 0.28 0.15 -0.04 1.69 1.91 1cedA12 LYS 34 HD3 -0.12 -0.07 0.06 -0.04 1.68 1.51 1cedA12 LYS 34 HE2 -0.06 -0.09 0.03 -0.04 2.99 2.84 1cedA12 LYS 34 HE3 -0.03 -0.07 0.06 -0.04 2.99 2.90 1cedA12 ALA 35 H -0.13 0.13 0.00 -0.55 8.40 7.85 1cedA12 ALA 35 HA -0.18 0.06 0.35 -0.75 4.34 3.81 1cedA12 ALA 35 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 1cedA12 ALA 36 H -0.15 0.06 -0.48 -0.55 8.40 7.29 1cedA12 ALA 36 HA -0.64 0.01 0.32 -0.75 4.34 3.28 1cedA12 ALA 36 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 1cedA12 ILE 37 H -0.14 0.64 -0.11 -0.55 8.25 8.10 1cedA12 ILE 37 HA 0.02 -0.04 0.43 -0.75 4.18 3.84 1cedA12 ILE 37 HB -0.20 0.23 0.09 -0.04 1.89 1.97 1cedA12 ILE 37 HG12 0.10 -0.07 -0.08 -0.04 1.49 1.40 1cedA12 ILE 37 HG13 0.07 0.02 -0.06 -0.04 1.21 1.20 1cedA12 ILE 37 HG23 -0.24 -0.03 -0.15 -0.04 0.93 0.47 1cedA12 ILE 37 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 1cedA12 GLU 38 H -0.23 0.67 -0.03 -0.55 8.60 8.47 1cedA12 GLU 38 HA -0.02 -0.14 0.28 -0.75 4.29 3.65 1cedA12 GLU 38 HB2 -0.16 0.04 0.10 -0.04 2.09 2.02 1cedA12 GLU 38 HB3 -0.07 -0.03 0.04 -0.04 1.99 1.88 1cedA12 GLU 38 HG2 0.00 -0.13 0.06 -0.04 2.34 2.23 1cedA12 GLU 38 HG3 -0.34 0.15 0.04 -0.04 2.34 2.15 1cedA12 GLN 39 H -0.32 0.60 -0.16 -0.55 8.47 8.04 1cedA12 GLN 39 HA -0.15 0.03 0.66 -0.75 4.36 4.15 1cedA12 GLN 39 HB2 -1.10 0.04 0.14 -0.04 2.15 1.20 1cedA12 GLN 39 HB3 -0.48 -0.06 -0.02 -0.04 2.02 1.42 1cedA12 GLN 39 HG2 -0.32 0.15 0.05 -0.04 2.40 2.24 1cedA12 GLN 39 HG3 -0.36 -0.07 -0.02 -0.04 2.39 1.90 1cedA12 GLN 39 HE21 -0.08 -0.03 -0.07 -0.04 6.97 6.76 1cedA12 GLN 39 HE22 -0.13 -0.06 -0.27 -0.04 7.69 7.19 1cedA12 PHE 40 H -0.37 0.71 0.10 -0.55 8.34 8.23 1cedA12 PHE 40 HA -0.06 0.02 0.23 -0.75 4.62 4.06 1cedA12 PHE 40 HB2 -0.42 0.09 0.06 -0.04 3.15 2.84 1cedA12 PHE 40 HB3 -0.47 -0.09 0.03 -0.04 3.06 2.48 1cedA12 PHE 40 HD2 -0.30 0.02 -0.05 -0.04 7.28 6.91 1cedA12 PHE 40 HE2 -0.10 0.07 -0.02 -0.04 7.38 7.29 1cedA12 PHE 40 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.14 1cedA12 LEU 41 H 0.10 0.55 0.01 -0.55 8.37 8.48 1cedA12 LEU 41 HA 0.23 -0.02 0.36 -0.75 4.35 4.16 1cedA12 LEU 41 HB2 0.14 0.10 0.07 -0.04 1.64 1.91 1cedA12 LEU 41 HB3 0.14 -0.20 -0.01 -0.04 1.64 1.53 1cedA12 LEU 41 HG 0.20 0.02 -0.23 -0.04 1.64 1.59 1cedA12 LEU 41 HD13 0.27 -0.01 -0.33 -0.04 0.93 0.81 1cedA12 LEU 41 HD23 0.20 0.00 -0.10 -0.04 0.89 0.95 1cedA12 ASP 42 H 0.21 0.18 0.22 -0.55 8.40 8.46 1cedA12 ASP 42 HA 0.11 0.07 0.52 -0.75 4.63 4.57 1cedA12 ASP 42 HB2 0.13 -0.02 0.16 -0.04 2.71 2.94 1cedA12 ASP 42 HB3 0.15 0.06 0.17 -0.04 2.70 3.03 1cedA12 GLY 43 H 0.09 0.38 0.21 -0.55 8.43 8.56 1cedA12 GLY 43 HA2 0.02 -0.02 0.42 -0.51 4.01 3.92 1cedA12 GLY 43 HA3 0.08 0.02 0.15 -0.51 4.01 3.75 1cedA12 GLY 44 H 0.11 0.58 0.06 -0.55 8.43 8.63 1cedA12 GLY 44 HA2 0.09 0.23 0.34 -0.51 4.01 4.16 1cedA12 GLY 44 HA3 0.09 0.07 0.50 -0.51 4.01 4.16 1cedA12 PHE 45 H 0.21 0.17 0.05 -0.55 8.34 8.21 1cedA12 PHE 45 HA 0.04 0.09 0.40 -0.75 4.62 4.39 1cedA12 PHE 45 HB2 -0.05 0.01 0.03 -0.04 3.15 3.10 1cedA12 PHE 45 HB3 -0.01 -0.00 0.19 -0.04 3.06 3.20 1cedA12 PHE 45 HD2 -0.14 0.01 -0.05 -0.04 7.28 7.06 1cedA12 PHE 45 HE2 -0.48 0.01 -0.03 -0.04 7.38 6.84 1cedA12 PHE 45 HZ -0.71 0.16 0.03 -0.04 7.32 6.76 1cedA12 ASN 46 H 0.25 0.53 0.14 -0.55 8.53 8.91 1cedA12 ASN 46 HA 0.06 0.15 0.75 -0.75 4.76 4.96 1cedA12 ASN 46 HB2 0.09 0.07 -0.10 -0.04 2.88 2.89 1cedA12 ASN 46 HB3 0.02 -0.13 0.01 -0.04 2.79 2.65 1cedA12 ASN 46 HD21 0.06 -0.04 -0.10 -0.04 7.03 6.91 1cedA12 ASN 46 HD22 0.08 0.57 -0.03 -0.04 7.74 8.31 1cedA12 ILE 47 H -0.15 0.20 0.12 -0.55 8.25 7.87 1cedA12 ILE 47 HA 0.04 0.11 0.30 -0.75 4.18 3.87 1cedA12 ILE 47 HB -0.16 -0.04 0.18 -0.04 1.89 1.83 1cedA12 ILE 47 HG12 -0.87 -0.00 0.04 -0.04 1.49 0.62 1cedA12 ILE 47 HG13 -0.40 0.05 0.04 -0.04 1.21 0.86 1cedA12 ILE 47 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.75 1cedA12 ILE 47 HD13 -0.29 0.02 -0.04 -0.04 0.88 0.52 1cedA12 GLU 48 H -0.01 0.11 -0.03 -0.55 8.60 8.12 1cedA12 GLU 48 HA 0.05 0.05 0.37 -0.75 4.29 4.00 1cedA12 GLU 48 HB2 0.02 0.05 -0.01 -0.04 2.09 2.10 1cedA12 GLU 48 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1cedA12 GLU 48 HG2 -0.01 0.09 0.03 -0.04 2.34 2.40 1cedA12 GLU 48 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 1cedA12 ALA 49 H 0.08 0.03 -0.41 -0.55 8.40 7.56 1cedA12 ALA 49 HA 0.17 0.05 0.28 -0.75 4.34 4.09 1cedA12 ALA 49 HB3 0.15 0.03 -0.08 -0.04 1.41 1.47 1cedA12 ILE 50 H 0.19 0.56 -0.10 -0.55 8.25 8.35 1cedA12 ILE 50 HA 0.19 0.03 0.46 -0.75 4.18 4.10 1cedA12 ILE 50 HB 0.19 0.07 0.18 -0.04 1.89 2.29 1cedA12 ILE 50 HG12 0.32 0.18 -0.03 -0.04 1.49 1.93 1cedA12 ILE 50 HG13 0.33 -0.03 -0.08 -0.04 1.21 1.39 1cedA12 ILE 50 HG23 0.17 -0.00 -0.09 -0.04 0.93 0.97 1cedA12 ILE 50 HD13 0.24 -0.01 -0.09 -0.04 0.88 0.97 1cedA12 VAL 51 H 0.13 0.70 0.02 -0.55 8.24 8.54 1cedA12 VAL 51 HA 0.11 -0.05 0.28 -0.75 4.13 3.71 1cedA12 VAL 51 HB 0.10 0.12 0.16 -0.04 2.12 2.45 1cedA12 VAL 51 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.86 1cedA12 VAL 51 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1cedA12 TYR 52 H 0.25 0.73 -0.09 -0.55 8.29 8.62 1cedA12 TYR 52 HA 0.07 -0.08 0.37 -0.75 4.56 4.17 1cedA12 TYR 52 HB2 0.06 -0.09 0.06 -0.04 3.06 3.04 1cedA12 TYR 52 HB3 0.07 0.18 0.12 -0.04 2.98 3.31 1cedA12 TYR 52 HD2 0.07 0.05 0.01 -0.04 7.15 7.24 1cedA12 TYR 52 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.85 1cedA12 GLN 53 H 0.11 0.51 -0.23 -0.55 8.47 8.31 1cedA12 GLN 53 HA -0.31 0.01 0.36 -0.75 4.36 3.68 1cedA12 GLN 53 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 1cedA12 GLN 53 HB3 0.09 0.15 0.18 -0.04 2.02 2.39 1cedA12 GLN 53 HG2 0.09 -0.03 -0.11 -0.04 2.40 2.31 1cedA12 GLN 53 HG3 0.05 -0.02 -0.27 -0.04 2.39 2.11 1cedA12 GLN 53 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.78 1cedA12 GLN 53 HE22 0.05 0.02 -0.12 -0.04 7.69 7.60 1cedA12 ILE 54 H 0.09 0.41 -0.05 -0.55 8.25 8.16 1cedA12 ILE 54 HA 0.23 0.06 0.28 -0.75 4.18 4.00 1cedA12 ILE 54 HB 0.10 0.09 0.13 -0.04 1.89 2.18 1cedA12 ILE 54 HG12 0.02 -0.09 -0.09 -0.04 1.49 1.29 1cedA12 ILE 54 HG13 0.02 0.03 -0.05 -0.04 1.21 1.16 1cedA12 ILE 54 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 1cedA12 ILE 54 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.81 1cedA12 GLU 55 H 0.11 0.74 -0.03 -0.55 8.60 8.88 1cedA12 GLU 55 HA 0.14 -0.13 0.41 -0.75 4.29 3.96 1cedA12 GLU 55 HB2 0.09 0.20 0.17 -0.04 2.09 2.51 1cedA12 GLU 55 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 1cedA12 GLU 55 HG2 0.09 -0.09 -0.01 -0.04 2.34 2.29 1cedA12 GLU 55 HG3 0.11 0.05 -0.09 -0.04 2.34 2.36 1cedA12 ASN 56 H -0.02 0.62 -0.05 -0.55 8.53 8.53 1cedA12 ASN 56 HA 0.01 -0.05 0.15 -0.75 4.76 4.11 1cedA12 ASN 56 HB2 -0.18 0.18 0.15 -0.04 2.88 2.99 1cedA12 ASN 56 HB3 -0.02 -0.03 0.11 -0.04 2.79 2.81 1cedA12 ASN 56 HD21 0.19 -0.13 0.06 -0.04 7.03 7.11 1cedA12 ASN 56 HD22 0.07 0.59 0.26 -0.04 7.74 8.62 1cedA12 GLY 57 H -0.01 0.55 -0.03 -0.55 8.43 8.39 1cedA12 GLY 57 HA2 0.02 0.10 0.09 -0.51 4.01 3.70 1cedA12 GLY 57 HA3 -0.04 -0.02 0.41 -0.51 4.01 3.85 1cedA12 LYS 58 H -0.03 0.61 0.22 -0.55 8.42 8.66 1cedA12 LYS 58 HA -0.05 0.13 0.69 -0.75 4.32 4.34 1cedA12 LYS 58 HB2 -0.04 0.01 -0.25 -0.04 1.87 1.54 1cedA12 LYS 58 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 1cedA12 LYS 58 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1cedA12 LYS 58 HG3 -0.04 -0.08 0.10 -0.04 1.46 1.40 1cedA12 LYS 58 HD2 -0.12 0.26 -0.04 -0.04 1.69 1.75 1cedA12 LYS 58 HD3 -0.19 -0.03 -0.18 -0.04 1.68 1.24 1cedA12 LYS 58 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1cedA12 LYS 58 HE3 -0.32 0.01 -0.04 -0.04 2.99 2.59 1cedA12 GLY 59 H -0.07 0.13 0.10 -0.55 8.43 8.04 1cedA12 GLY 59 HA2 -0.05 0.01 0.40 -0.51 4.01 3.86 1cedA12 GLY 59 HA3 -0.08 0.04 0.34 -0.51 4.01 3.80 1cedA12 ALA 60 H -0.05 0.09 0.21 -0.55 8.40 8.11 1cedA12 ALA 60 HA -0.05 0.01 0.29 -0.75 4.34 3.84 1cedA12 ALA 60 HB3 -0.05 0.01 0.06 -0.04 1.41 1.38 1cedA12 MET 61 H -0.04 0.58 -0.45 -0.55 8.47 8.01 1cedA12 MET 61 HA 0.01 0.19 0.81 -0.75 4.52 4.78 1cedA12 MET 61 HB2 0.02 0.07 -0.18 -0.04 2.15 2.02 1cedA12 MET 61 HB3 -0.00 -0.24 -0.12 -0.04 2.03 1.63 1cedA12 MET 61 HG2 0.12 0.00 -0.28 -0.04 2.63 2.43 1cedA12 MET 61 HG3 0.19 0.11 -0.07 -0.04 2.56 2.75 1cedA12 MET 61 HE3 0.24 0.02 -0.22 -0.04 2.10 2.11 1cedA12 PRO 62 HA -0.16 -0.00 0.48 -0.51 4.44 4.26 1cedA12 PRO 62 HB2 -0.56 0.18 0.01 -0.04 2.28 1.87 1cedA12 PRO 62 HB3 -0.24 -0.04 0.09 -0.04 2.02 1.79 1cedA12 PRO 62 HG2 -0.23 0.05 0.04 -0.04 2.03 1.85 1cedA12 PRO 62 HG3 -0.16 0.02 0.05 -0.04 2.03 1.90 1cedA12 PRO 62 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 1cedA12 PRO 62 HD3 -0.05 0.14 0.06 -0.04 3.65 3.75 1cedA12 ALA 63 H -0.19 0.04 0.18 -0.55 8.40 7.88 1cedA12 ALA 63 HA -0.02 0.12 0.33 -0.75 4.34 4.02 1cedA12 ALA 63 HB3 -0.08 0.05 0.09 -0.04 1.41 1.43 1cedA12 TRP 64 H 0.19 0.55 0.44 -0.55 7.97 8.60 1cedA12 TRP 64 HA 0.01 0.13 0.78 -0.75 4.62 4.78 1cedA12 TRP 64 HB2 0.03 0.09 -0.04 -0.04 3.23 3.26 1cedA12 TRP 64 HB3 0.02 -0.22 0.09 -0.04 3.23 3.08 1cedA12 TRP 64 HD1 0.02 0.17 -0.01 -0.04 7.22 7.36 1cedA12 TRP 64 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 1cedA12 TRP 64 HE3 0.01 -0.12 -0.04 -0.04 7.59 7.40 1cedA12 TRP 64 HZ2 -0.02 0.07 -0.01 -0.04 7.44 7.45 1cedA12 TRP 64 HZ3 -0.00 -0.04 -0.04 -0.04 7.13 7.01 1cedA12 TRP 64 HH2 -0.02 0.02 0.02 -0.04 7.19 7.16 1cedA12 ASP 65 H 0.10 0.60 0.36 -0.55 8.40 8.92 1cedA12 ASP 65 HA 0.10 -0.03 0.55 -0.75 4.63 4.49 1cedA12 ASP 65 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 1cedA12 ASP 65 HB3 0.03 0.08 0.10 -0.04 2.70 2.86 1cedA12 GLY 66 H 0.06 0.09 0.17 -0.55 8.43 8.21 1cedA12 GLY 66 HA2 0.04 -0.04 0.33 -0.51 4.01 3.84 1cedA12 GLY 66 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 1cedA12 ARG 67 H 0.11 0.45 -0.82 -0.55 8.46 7.65 1cedA12 ARG 67 HA 0.07 0.08 0.67 -0.75 4.34 4.41 1cedA12 ARG 67 HB2 0.24 0.07 0.09 -0.04 1.90 2.25 1cedA12 ARG 67 HB3 0.20 -0.08 0.00 -0.04 1.80 1.88 1cedA12 ARG 67 HG2 -0.03 -0.07 -0.04 -0.04 1.67 1.48 1cedA12 ARG 67 HG3 -0.03 0.13 -0.14 -0.04 1.67 1.59 1cedA12 ARG 67 HD2 -0.25 -0.06 -0.03 -0.04 3.22 2.84 1cedA12 ARG 67 HD3 -0.37 0.21 0.04 -0.04 3.22 3.06 1cedA12 LEU 68 H 0.21 0.48 0.14 -0.55 8.37 8.64 1cedA12 LEU 68 HA 0.10 0.11 0.79 -0.75 4.35 4.59 1cedA12 LEU 68 HB2 0.13 0.04 0.01 -0.04 1.64 1.77 1cedA12 LEU 68 HB3 0.05 -0.17 -0.01 -0.04 1.64 1.48 1cedA12 LEU 68 HG 0.41 0.06 -0.10 -0.04 1.64 1.98 1cedA12 LEU 68 HD13 -0.23 -0.00 -0.11 -0.04 0.93 0.54 1cedA12 LEU 68 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1cedA12 ASP 69 H 0.05 0.05 0.07 -0.55 8.40 8.03 1cedA12 ASP 69 HA 0.05 0.25 0.54 -0.75 4.63 4.71 1cedA12 ASP 69 HB2 0.03 0.12 0.08 -0.04 2.71 2.90 1cedA12 ASP 69 HB3 0.03 -0.18 0.04 -0.04 2.70 2.55 1cedA12 GLU 70 H 0.03 0.19 0.13 -0.55 8.60 8.40 1cedA12 GLU 70 HA 0.03 0.13 0.25 -0.75 4.29 3.96 1cedA12 GLU 70 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 1cedA12 GLU 70 HB3 0.02 -0.07 0.19 -0.04 1.99 2.09 1cedA12 GLU 70 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 1cedA12 GLU 70 HG3 0.02 0.05 0.00 -0.04 2.34 2.36 1cedA12 ASP 71 H 0.02 0.12 0.01 -0.55 8.40 7.99 1cedA12 ASP 71 HA 0.01 0.18 0.14 -0.75 4.63 4.21 1cedA12 ASP 71 HB2 0.01 0.14 0.11 -0.04 2.71 2.93 1cedA12 ASP 71 HB3 0.01 -0.02 0.04 -0.04 2.70 2.68 1cedA12 GLU 72 H 0.02 0.02 -0.37 -0.55 8.60 7.72 1cedA12 GLU 72 HA 0.00 0.02 0.31 -0.75 4.29 3.87 1cedA12 GLU 72 HB2 0.02 -0.04 0.02 -0.04 2.09 2.04 1cedA12 GLU 72 HB3 0.03 0.12 0.01 -0.04 1.99 2.11 1cedA12 GLU 72 HG2 -0.01 0.08 -0.12 -0.04 2.34 2.25 1cedA12 GLU 72 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1cedA12 ILE 73 H 0.04 0.74 -0.15 -0.55 8.25 8.33 1cedA12 ILE 73 HA 0.03 0.02 0.31 -0.75 4.18 3.79 1cedA12 ILE 73 HB 0.05 0.13 0.12 -0.04 1.89 2.15 1cedA12 ILE 73 HG12 0.07 -0.07 -0.19 -0.04 1.49 1.26 1cedA12 ILE 73 HG13 0.08 -0.00 -0.18 -0.04 1.21 1.07 1cedA12 ILE 73 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.75 1cedA12 ILE 73 HD13 0.14 0.02 -0.18 -0.04 0.88 0.81 1cedA12 ALA 74 H 0.03 0.74 -0.08 -0.55 8.40 8.55 1cedA12 ALA 74 HA 0.04 -0.01 0.34 -0.75 4.34 3.95 1cedA12 ALA 74 HB3 0.02 0.00 0.01 -0.04 1.41 1.41 1cedA12 GLY 75 H 0.03 0.49 -0.45 -0.55 8.43 7.96 1cedA12 GLY 75 HA2 0.04 -0.03 0.20 -0.51 4.01 3.71 1cedA12 GLY 75 HA3 0.03 0.05 0.30 -0.51 4.01 3.88 1cedA12 VAL 76 H 0.04 0.73 0.09 -0.55 8.24 8.55 1cedA12 VAL 76 HA 0.16 -0.01 0.53 -0.75 4.13 4.06 1cedA12 VAL 76 HB 0.00 0.07 0.16 -0.04 2.12 2.31 1cedA12 VAL 76 HG13 -0.02 0.05 -0.02 -0.04 0.97 0.94 1cedA12 VAL 76 HG23 0.11 0.04 0.04 -0.04 0.95 1.09 1cedA12 ALA 77 H 0.08 0.60 -0.16 -0.55 8.40 8.37 1cedA12 ALA 77 HA 0.14 0.03 0.40 -0.75 4.34 4.16 1cedA12 ALA 77 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 1cedA12 ALA 78 H 0.07 0.70 -0.05 -0.55 8.40 8.57 1cedA12 ALA 78 HA 0.05 -0.04 0.40 -0.75 4.34 4.00 1cedA12 ALA 78 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1cedA12 TYR 79 H 0.18 0.73 -0.21 -0.55 8.29 8.44 1cedA12 TYR 79 HA -0.05 -0.05 0.46 -0.75 4.56 4.16 1cedA12 TYR 79 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.10 1cedA12 TYR 79 HB3 0.01 0.12 0.13 -0.04 2.98 3.20 1cedA12 TYR 79 HD2 -0.11 0.00 -0.05 -0.04 7.15 6.95 1cedA12 TYR 79 HE2 -0.36 -0.00 -0.04 -0.04 6.85 6.40 1cedA12 VAL 80 H 0.13 0.69 0.02 -0.55 8.24 8.53 1cedA12 VAL 80 HA -0.21 -0.04 0.43 -0.75 4.13 3.55 1cedA12 VAL 80 HB 0.15 0.19 0.22 -0.04 2.12 2.64 1cedA12 VAL 80 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 1cedA12 VAL 80 HG23 0.28 -0.01 0.03 -0.04 0.95 1.21 1cedA12 TYR 81 H 0.15 0.63 -0.30 -0.55 8.29 8.22 1cedA12 TYR 81 HA 0.26 -0.00 0.32 -0.75 4.56 4.38 1cedA12 TYR 81 HB2 -0.02 0.08 0.05 -0.04 3.06 3.12 1cedA12 TYR 81 HB3 -0.08 0.10 0.15 -0.04 2.98 3.11 1cedA12 TYR 81 HD2 -0.14 0.02 -0.24 -0.04 7.15 6.75 1cedA12 TYR 81 HE2 -0.49 -0.04 -0.35 -0.04 6.85 5.93 1cedA12 ASP 82 H 0.00 0.70 0.08 -0.55 8.40 8.63 1cedA12 ASP 82 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 1cedA12 ASP 82 HB2 -0.05 -0.01 0.15 -0.04 2.71 2.75 1cedA12 ASP 82 HB3 -0.25 0.08 0.23 -0.04 2.70 2.72 1cedA12 GLN 83 H -0.59 0.78 -0.03 -0.55 8.47 8.07 1cedA12 GLN 83 HA -0.75 -0.03 0.26 -0.75 4.36 3.09 1cedA12 GLN 83 HB2 -1.49 -0.02 0.02 -0.04 2.15 0.63 1cedA12 GLN 83 HB3 -1.15 0.11 0.11 -0.04 2.02 1.05 1cedA12 GLN 83 HG2 -1.97 -0.06 -0.10 -0.04 2.40 0.22 1cedA12 GLN 83 HG3 -3.79 0.01 -0.24 -0.04 2.39 -1.67 1cedA12 GLN 83 HE21 -0.47 0.47 -0.42 -0.04 6.97 6.51 1cedA12 GLN 83 HE22 -1.22 -0.14 -0.42 -0.04 7.69 5.87 1cedA12 ALA 84 H -0.39 0.69 -0.22 -0.55 8.40 7.94 1cedA12 ALA 84 HA -0.26 -0.04 0.65 -0.75 4.34 3.94 1cedA12 ALA 84 HB3 -0.05 0.01 0.06 -0.04 1.41 1.38 1cedA12 ALA 85 H -0.08 0.62 0.00 -0.55 8.40 8.40 1cedA12 ALA 85 HA 0.11 -0.03 0.35 -0.75 4.34 4.01 1cedA12 ALA 85 HB3 0.08 0.00 0.14 -0.04 1.41 1.59 1cedA12 GLY 86 H -0.13 0.43 -0.03 -0.55 8.43 8.16 1cedA12 GLY 86 HA2 -0.06 0.11 0.67 -0.51 4.01 4.23 1cedA12 GLY 86 HA3 -0.09 -0.02 0.29 -0.51 4.01 3.68 1cedA12 ASN 87 H -0.16 0.43 -0.88 -0.55 8.53 7.38 1cedA12 ASN 87 HA -0.17 0.02 0.44 -0.75 4.76 4.29 1cedA12 ASN 87 HB2 -0.06 0.07 0.11 -0.04 2.88 2.96 1cedA12 ASN 87 HB3 -0.02 0.05 0.16 -0.04 2.79 2.94 1cedA12 ASN 87 HD21 0.21 -0.03 0.09 -0.04 7.03 7.26 1cedA12 ASN 87 HD22 0.11 0.09 0.22 -0.04 7.74 8.13 1cedA12 LYS 88 H -0.37 0.43 -0.18 -0.55 8.42 7.75 1cedA12 LYS 88 HA -0.08 0.16 0.50 -0.75 4.32 4.15 1cedA12 LYS 88 HB2 -0.12 -0.04 0.11 -0.04 1.87 1.79 1cedA12 LYS 88 HB3 -0.15 0.04 -0.09 -0.04 1.79 1.55 1cedA12 LYS 88 HG2 -0.42 0.14 -0.00 -0.04 1.46 1.14 1cedA12 LYS 88 HG3 -0.28 -0.06 0.01 -0.04 1.46 1.09 1cedA12 LYS 88 HD2 -0.20 -0.08 -0.06 -0.04 1.69 1.31 1cedA12 LYS 88 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.49 1cedA12 LYS 88 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.78 1cedA12 LYS 88 HE3 -0.25 0.15 -0.16 -0.04 2.99 2.69 1cedA12 TRP 89 H -0.03 0.12 -0.70 -0.55 7.97 6.81 1cedA12 TRP 89 HA -0.06 0.03 0.27 -0.75 4.62 4.11 1cedA12 TRP 89 HB2 -0.04 0.03 -0.04 -0.04 3.23 3.14 1cedA12 TRP 89 HB3 -0.02 0.15 -0.09 -0.04 3.23 3.23 1cedA12 TRP 89 HD1 -0.09 -0.07 -0.04 -0.04 7.22 6.98 1cedA12 TRP 89 HE1 -0.15 0.34 0.00 -0.04 10.20 10.35 1cedA12 TRP 89 HE3 -0.05 -0.03 -0.17 -0.04 7.59 7.29 1cedA12 TRP 89 HZ2 -0.20 0.08 0.00 -0.04 7.44 7.28 1cedA12 TRP 89 HZ3 -0.59 -0.05 -0.06 -0.04 7.13 6.39 1cedA12 TRP 89 HH2 -0.76 -0.04 -0.04 -0.04 7.19 6.31