============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 37.139 -1.934 63.766 -99.200 -91.000 TYR 5 0.840 35.087 6.301 70.318 -99.200 -91.000 HIS 11 0.900 48.493 10.002 69.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1yC1 MET 1 HA -0.17 -0.00 0.21 -0.75 4.52 3.81 3a1yC1 MET 1 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 3a1yC1 MET 1 HB3 -0.28 0.03 -0.10 -0.04 2.03 1.64 3a1yC1 MET 1 HG2 -0.05 0.02 0.03 -0.04 2.63 2.59 3a1yC1 MET 1 HG3 -0.07 0.06 -0.00 -0.04 2.56 2.51 3a1yC1 MET 1 HE3 -0.42 0.01 -0.02 -0.04 2.10 1.62 3a1yC1 GLU 2 H -0.00 0.26 0.10 -0.55 8.60 8.42 3a1yC1 GLU 2 HA 0.12 0.09 0.46 -0.75 4.29 4.20 3a1yC1 GLU 2 HB2 -0.09 0.07 0.08 -0.04 2.09 2.11 3a1yC1 GLU 2 HB3 -0.05 0.05 0.14 -0.04 1.99 2.08 3a1yC1 GLU 2 HG2 -0.66 -0.18 0.00 -0.04 2.34 1.46 3a1yC1 GLU 2 HG3 -0.58 0.02 -0.18 -0.04 2.34 1.56 3a1yC1 TYR 3 H -0.00 0.17 -0.20 -0.55 8.29 7.71 3a1yC1 TYR 3 HA 0.01 0.08 0.43 -0.75 4.56 4.33 3a1yC1 TYR 3 HB2 -0.03 0.05 0.00 -0.04 3.06 3.04 3a1yC1 TYR 3 HB3 -0.02 0.04 -0.07 -0.04 2.98 2.89 3a1yC1 TYR 3 HD2 -0.01 0.05 -0.04 -0.04 7.15 7.12 3a1yC1 TYR 3 HE2 0.00 0.03 -0.03 -0.04 6.85 6.82 3a1yC1 VAL 4 H -0.00 0.11 -0.26 -0.55 8.24 7.54 3a1yC1 VAL 4 HA -0.01 0.03 0.43 -0.75 4.13 3.83 3a1yC1 VAL 4 HB -0.31 0.12 0.12 -0.04 2.12 2.00 3a1yC1 VAL 4 HG13 -0.11 0.00 -0.06 -0.04 0.97 0.76 3a1yC1 VAL 4 HG23 -0.05 -0.00 0.02 -0.04 0.95 0.88 3a1yC1 TYR 5 H -0.16 0.73 -0.08 -0.55 8.29 8.23 3a1yC1 TYR 5 HA 0.01 0.02 0.42 -0.75 4.56 4.26 3a1yC1 TYR 5 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 3a1yC1 TYR 5 HB3 -0.01 -0.01 -0.01 -0.04 2.98 2.92 3a1yC1 TYR 5 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.99 3a1yC1 TYR 5 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 3a1yC1 ALA 6 H 0.08 0.49 -0.18 -0.55 8.40 8.24 3a1yC1 ALA 6 HA 0.05 0.02 0.45 -0.75 4.34 4.12 3a1yC1 ALA 6 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 3a1yC1 ALA 7 H 0.06 0.46 -0.22 -0.55 8.40 8.15 3a1yC1 ALA 7 HA 0.05 -0.03 0.41 -0.75 4.34 4.03 3a1yC1 ALA 7 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3a1yC1 LEU 8 H 0.07 0.60 -0.02 -0.55 8.37 8.47 3a1yC1 LEU 8 HA 0.10 -0.01 0.38 -0.75 4.35 4.06 3a1yC1 LEU 8 HB2 0.12 0.08 0.13 -0.04 1.64 1.92 3a1yC1 LEU 8 HB3 0.10 -0.01 -0.01 -0.04 1.64 1.67 3a1yC1 LEU 8 HG 0.01 0.05 0.02 -0.04 1.64 1.69 3a1yC1 LEU 8 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 3a1yC1 LEU 8 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 3a1yC1 LEU 9 H 0.09 0.65 -0.16 -0.55 8.37 8.40 3a1yC1 LEU 9 HA 0.05 0.02 0.51 -0.75 4.35 4.17 3a1yC1 LEU 9 HB2 0.05 -0.00 0.09 -0.04 1.64 1.73 3a1yC1 LEU 9 HB3 0.05 0.14 0.18 -0.04 1.64 1.97 3a1yC1 LEU 9 HG 0.02 -0.00 -0.28 -0.04 1.64 1.34 3a1yC1 LEU 9 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3a1yC1 LEU 9 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3a1yC1 LEU 10 H 0.06 0.52 -0.14 -0.55 8.37 8.26 3a1yC1 LEU 10 HA 0.03 -0.04 0.34 -0.75 4.35 3.92 3a1yC1 LEU 10 HB2 0.06 0.16 0.19 -0.04 1.64 2.01 3a1yC1 LEU 10 HB3 0.06 0.12 -0.18 -0.04 1.64 1.60 3a1yC1 LEU 10 HG 0.03 0.03 -0.22 -0.04 1.64 1.44 3a1yC1 LEU 10 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3a1yC1 LEU 10 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 3a1yC1 HIS 11 H 0.15 0.58 -0.04 -0.55 8.41 8.55 3a1yC1 HIS 11 HA 0.01 0.04 0.44 -0.75 4.63 4.37 3a1yC1 HIS 11 HB2 0.02 -0.02 0.11 -0.04 3.26 3.33 3a1yC1 HIS 11 HB3 0.02 0.08 0.16 -0.04 3.20 3.41 3a1yC1 HIS 11 HD2 0.01 0.07 -0.15 -0.04 6.97 6.85 3a1yC1 HIS 11 HE1 0.01 -0.06 0.03 -0.04 7.75 7.68 3a1yC1 SER 12 H 0.08 0.68 -0.17 -0.55 8.46 8.51 3a1yC1 SER 12 HA -0.04 -0.02 0.38 -0.75 4.49 4.06 3a1yC1 SER 12 HB2 0.02 -0.08 0.11 -0.04 3.95 3.95 3a1yC1 SER 12 HB3 0.07 0.05 0.14 -0.04 3.93 4.14 3a1yC1 VAL 13 H -0.01 0.42 -0.25 -0.55 8.24 7.85 3a1yC1 VAL 13 HA -0.03 0.19 0.96 -0.75 4.13 4.50 3a1yC1 VAL 13 HB -0.01 -0.06 0.17 -0.04 2.12 2.19 3a1yC1 VAL 13 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.86 3a1yC1 VAL 13 HG23 0.00 0.05 -0.01 -0.04 0.95 0.95 3a1yC1 GLY 14 H -0.10 0.43 -0.32 -0.55 8.43 7.89 3a1yC1 GLY 14 HA2 -0.11 0.02 0.29 -0.51 4.01 3.69 3a1yC1 GLY 14 HA3 -0.05 0.01 0.35 -0.51 4.01 3.80 3a1yC1 LYS 15 H -0.02 0.65 -0.05 -0.55 8.42 8.45 3a1yC1 LYS 15 HA 0.00 0.10 0.79 -0.75 4.32 4.46 3a1yC1 LYS 15 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 3a1yC1 LYS 15 HB3 0.01 -0.07 0.00 -0.04 1.79 1.69 3a1yC1 LYS 15 HG2 -0.00 0.17 -0.27 -0.04 1.46 1.31 3a1yC1 LYS 15 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 3a1yC1 LYS 15 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.57 3a1yC1 LYS 15 HD3 0.00 0.02 -0.01 -0.04 1.68 1.64 3a1yC1 LYS 15 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 3a1yC1 LYS 15 HE3 -0.01 0.13 -0.06 -0.04 2.99 3.02 3a1yC1 GLU 16 H 0.01 0.10 0.11 -0.55 8.60 8.28 3a1yC1 GLU 16 HA 0.03 0.08 0.31 -0.75 4.29 3.96 3a1yC1 GLU 16 HB2 0.01 0.02 0.13 -0.04 2.09 2.22 3a1yC1 GLU 16 HB3 0.02 -0.10 -0.07 -0.04 1.99 1.80 3a1yC1 GLU 16 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 3a1yC1 GLU 16 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 3a1yC1 ILE 17 H 0.05 0.19 0.12 -0.55 8.25 8.05 3a1yC1 ILE 17 HA 0.04 0.09 0.70 -0.75 4.18 4.25 3a1yC1 ILE 17 HB 0.03 0.01 0.21 -0.04 1.89 2.11 3a1yC1 ILE 17 HG12 0.06 0.06 0.07 -0.04 1.49 1.64 3a1yC1 ILE 17 HG13 0.08 0.05 0.06 -0.04 1.21 1.36 3a1yC1 ILE 17 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.85 3a1yC1 ILE 17 HD13 0.05 -0.01 0.01 -0.04 0.88 0.88 3a1yC1 ASN 18 H 0.03 0.29 0.12 -0.55 8.53 8.41 3a1yC1 ASN 18 HA 0.02 0.26 0.63 -0.75 4.76 4.90 3a1yC1 ASN 18 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 3a1yC1 ASN 18 HB3 0.02 0.14 -0.08 -0.04 2.79 2.82 3a1yC1 ASN 18 HD21 0.01 0.03 -0.02 -0.04 7.03 7.02 3a1yC1 ASN 18 HD22 0.01 0.08 -0.04 -0.04 7.74 7.75 3a1yC1 GLU 19 H 0.01 0.21 0.12 -0.55 8.60 8.40 3a1yC1 GLU 19 HA 0.03 0.10 0.26 -0.75 4.29 3.91 3a1yC1 GLU 19 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 3a1yC1 GLU 19 HB3 0.01 0.00 0.12 -0.04 1.99 2.09 3a1yC1 GLU 19 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 3a1yC1 GLU 19 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 3a1yC1 GLU 20 H 0.02 0.09 -0.10 -0.55 8.60 8.06 3a1yC1 GLU 20 HA 0.02 0.11 0.39 -0.75 4.29 4.05 3a1yC1 GLU 20 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 3a1yC1 GLU 20 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 3a1yC1 GLU 20 HG2 0.01 0.09 0.02 -0.04 2.34 2.41 3a1yC1 GLU 20 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3a1yC1 ASN 21 H 0.02 0.07 -0.17 -0.55 8.53 7.90 3a1yC1 ASN 21 HA 0.02 0.09 0.43 -0.75 4.76 4.55 3a1yC1 ASN 21 HB2 0.02 -0.02 0.18 -0.04 2.88 3.02 3a1yC1 ASN 21 HB3 0.02 0.07 0.01 -0.04 2.79 2.85 3a1yC1 ASN 21 HD21 0.01 -0.05 0.04 -0.04 7.03 6.99 3a1yC1 ASN 21 HD22 0.02 0.35 0.06 -0.04 7.74 8.12 3a1yC1 LEU 22 H 0.03 0.41 -0.12 -0.55 8.37 8.15 3a1yC1 LEU 22 HA 0.04 0.05 0.34 -0.75 4.35 4.03 3a1yC1 LEU 22 HB2 0.05 0.15 0.12 -0.04 1.64 1.92 3a1yC1 LEU 22 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.59 3a1yC1 LEU 22 HG 0.10 -0.01 -0.03 -0.04 1.64 1.65 3a1yC1 LEU 22 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 3a1yC1 LEU 22 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.75 3a1yC1 LYS 23 H 0.04 0.52 -0.12 -0.55 8.42 8.30 3a1yC1 LYS 23 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 3a1yC1 LYS 23 HB2 0.04 0.02 0.13 -0.04 1.87 2.02 3a1yC1 LYS 23 HB3 0.03 0.09 0.15 -0.04 1.79 2.02 3a1yC1 LYS 23 HG2 0.02 0.02 -0.16 -0.04 1.46 1.30 3a1yC1 LYS 23 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 3a1yC1 LYS 23 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 3a1yC1 LYS 23 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 3a1yC1 LYS 23 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 3a1yC1 LYS 23 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 3a1yC1 ALA 24 H 0.02 0.46 -0.18 -0.55 8.40 8.15 3a1yC1 ALA 24 HA 0.01 0.02 0.39 -0.75 4.34 4.01 3a1yC1 ALA 24 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 3a1yC1 VAL 25 H 0.01 0.51 -0.03 -0.55 8.24 8.18 3a1yC1 VAL 25 HA 0.00 0.03 0.46 -0.75 4.13 3.87 3a1yC1 VAL 25 HB 0.02 0.12 0.19 -0.04 2.12 2.40 3a1yC1 VAL 25 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 3a1yC1 VAL 25 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 3a1yC1 LEU 26 H 0.00 0.51 -0.13 -0.55 8.37 8.21 3a1yC1 LEU 26 HA -0.04 0.01 0.36 -0.75 4.35 3.92 3a1yC1 LEU 26 HB2 -0.00 0.14 0.14 -0.04 1.64 1.88 3a1yC1 LEU 26 HB3 -0.05 -0.00 -0.10 -0.04 1.64 1.45 3a1yC1 LEU 26 HG -0.24 -0.11 -0.09 -0.04 1.64 1.16 3a1yC1 LEU 26 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.57 3a1yC1 LEU 26 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 3a1yC1 GLN 27 H 0.00 0.59 0.00 -0.55 8.47 8.52 3a1yC1 GLN 27 HA -0.00 0.28 0.65 -0.75 4.36 4.53 3a1yC1 GLN 27 HB2 0.00 0.05 0.17 -0.04 2.15 2.34 3a1yC1 GLN 27 HB3 0.00 -0.06 0.06 -0.04 2.02 1.98 3a1yC1 GLN 27 HG2 0.01 0.04 0.15 -0.04 2.40 2.56 3a1yC1 GLN 27 HG3 0.01 0.16 0.17 -0.04 2.39 2.69 3a1yC1 GLN 27 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.89 3a1yC1 GLN 27 HE22 0.01 0.00 0.04 -0.04 7.69 7.70 3a1yC1 ALA 28 H -0.00 0.56 -0.14 -0.55 8.40 8.27 3a1yC1 ALA 28 HA -0.00 0.03 0.61 -0.75 4.34 4.22 3a1yC1 ALA 28 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 3a1yC1 ALA 29 H -0.01 0.37 -0.21 -0.55 8.40 8.00 3a1yC1 ALA 29 HA -0.02 0.05 0.59 -0.75 4.34 4.21 3a1yC1 ALA 29 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 3a1yC1 GLY 30 H -0.01 0.25 -0.74 -0.55 8.43 7.38 3a1yC1 GLY 30 HA2 -0.01 0.07 0.24 -0.51 4.01 3.81 3a1yC1 GLY 30 HA3 -0.01 0.05 0.45 -0.51 4.01 4.00 3a1yC1 VAL 31 H -0.02 0.39 0.01 -0.55 8.24 8.08 3a1yC1 VAL 31 HA -0.01 0.16 0.86 -0.75 4.13 4.38 3a1yC1 VAL 31 HB -0.03 0.05 -0.15 -0.04 2.12 1.95 3a1yC1 VAL 31 HG13 -0.08 0.03 -0.18 -0.04 0.97 0.70 3a1yC1 VAL 31 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 3a1yC1 GLU 32 H 0.01 0.16 0.06 -0.55 8.60 8.28 3a1yC1 GLU 32 HA 0.01 0.23 0.88 -0.75 4.29 4.66 3a1yC1 GLU 32 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 3a1yC1 GLU 32 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 3a1yC1 GLU 32 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 3a1yC1 GLU 32 HG3 0.02 0.03 -0.10 -0.04 2.34 2.26 3a1yC1 PRO 33 HA 0.12 0.03 0.28 -0.51 4.44 4.36 3a1yC1 PRO 33 HB2 0.26 0.00 -0.13 -0.04 2.28 2.38 3a1yC1 PRO 33 HB3 0.03 0.04 -0.05 -0.04 2.02 1.99 3a1yC1 PRO 33 HG2 0.07 -0.04 -0.00 -0.04 2.03 2.01 3a1yC1 PRO 33 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 3a1yC1 PRO 33 HD2 0.03 0.06 0.15 -0.04 3.68 3.89 3a1yC1 PRO 33 HD3 0.01 0.41 0.01 -0.04 3.65 4.04 3a1yC1 GLU 34 H 0.31 0.12 0.15 -0.55 8.60 8.63 3a1yC1 GLU 34 HA 0.05 0.15 0.67 -0.75 4.29 4.41 3a1yC1 GLU 34 HB2 0.04 -0.01 0.19 -0.04 2.09 2.26 3a1yC1 GLU 34 HB3 -0.01 -0.13 0.07 -0.04 1.99 1.87 3a1yC1 GLU 34 HG2 0.08 0.10 0.06 -0.04 2.34 2.54 3a1yC1 GLU 34 HG3 0.04 0.04 0.06 -0.04 2.34 2.44 3a1yC1 GLU 35 H 0.02 0.24 0.20 -0.55 8.60 8.51 3a1yC1 GLU 35 HA 0.02 0.10 0.33 -0.75 4.29 3.99 3a1yC1 GLU 35 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 3a1yC1 GLU 35 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 3a1yC1 GLU 35 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3a1yC1 GLU 35 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.19 3a1yC1 ALA 36 H -0.03 0.12 -0.07 -0.55 8.40 7.88 3a1yC1 ALA 36 HA -0.04 0.10 0.47 -0.75 4.34 4.12 3a1yC1 ALA 36 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 3a1yC1 ARG 37 H -0.14 0.08 -0.33 -0.55 8.46 7.52 3a1yC1 ARG 37 HA -0.27 0.10 0.50 -0.75 4.34 3.92 3a1yC1 ARG 37 HB2 -0.64 0.17 0.11 -0.04 1.90 1.50 3a1yC1 ARG 37 HB3 -1.26 0.01 0.02 -0.04 1.80 0.53 3a1yC1 ARG 37 HG2 -0.18 -0.04 -0.01 -0.04 1.67 1.40 3a1yC1 ARG 37 HG3 -0.15 -0.03 0.06 -0.04 1.67 1.51 3a1yC1 ARG 37 HD2 -0.07 0.04 0.02 -0.04 3.22 3.16 3a1yC1 ARG 37 HD3 -0.21 0.00 0.03 -0.04 3.22 3.00 3a1yC1 ILE 38 H -0.14 0.37 -0.21 -0.55 8.25 7.72 3a1yC1 ILE 38 HA -0.02 0.04 0.40 -0.75 4.18 3.85 3a1yC1 ILE 38 HB 0.02 0.12 0.17 -0.04 1.89 2.16 3a1yC1 ILE 38 HG12 0.24 -0.03 -0.07 -0.04 1.49 1.59 3a1yC1 ILE 38 HG13 0.20 0.13 -0.07 -0.04 1.21 1.42 3a1yC1 ILE 38 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 3a1yC1 ILE 38 HD13 0.10 0.01 -0.11 -0.04 0.88 0.84 3a1yC1 LYS 39 H -0.04 0.57 0.02 -0.55 8.42 8.41 3a1yC1 LYS 39 HA -0.02 -0.00 0.45 -0.75 4.32 3.99 3a1yC1 LYS 39 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.91 3a1yC1 LYS 39 HB3 -0.03 0.04 0.11 -0.04 1.79 1.87 3a1yC1 LYS 39 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.42 3a1yC1 LYS 39 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.29 3a1yC1 LYS 39 HD2 -0.01 -0.07 0.15 -0.04 1.69 1.72 3a1yC1 LYS 39 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.66 3a1yC1 LYS 39 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 3a1yC1 LYS 39 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.92 3a1yC1 ALA 40 H -0.07 0.52 -0.23 -0.55 8.40 8.07 3a1yC1 ALA 40 HA -0.04 0.02 0.42 -0.75 4.34 3.99 3a1yC1 ALA 40 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 3a1yC1 LEU 41 H -0.08 0.43 -0.32 -0.55 8.37 7.85 3a1yC1 LEU 41 HA -0.04 0.03 0.37 -0.75 4.35 3.96 3a1yC1 LEU 41 HB2 -0.04 0.01 0.06 -0.04 1.64 1.63 3a1yC1 LEU 41 HB3 -0.00 0.09 0.11 -0.04 1.64 1.80 3a1yC1 LEU 41 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 3a1yC1 LEU 41 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3a1yC1 LEU 41 HD23 0.07 -0.04 -0.22 -0.04 0.89 0.66 3a1yC1 VAL 42 H -0.01 0.44 -0.06 -0.55 8.24 8.06 3a1yC1 VAL 42 HA 0.00 0.04 0.35 -0.75 4.13 3.77 3a1yC1 VAL 42 HB -0.00 0.05 0.13 -0.04 2.12 2.26 3a1yC1 VAL 42 HG13 0.00 0.01 -0.07 -0.04 0.97 0.88 3a1yC1 VAL 42 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 3a1yC1 ALA 43 H -0.02 0.60 -0.17 -0.55 8.40 8.26 3a1yC1 ALA 43 HA -0.01 -0.01 0.42 -0.75 4.34 3.99 3a1yC1 ALA 43 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 3a1yC1 ALA 44 H -0.02 0.56 -0.06 -0.55 8.40 8.33 3a1yC1 ALA 44 HA -0.02 0.02 0.44 -0.75 4.34 4.03 3a1yC1 ALA 44 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 3a1yC1 LEU 45 H -0.01 0.55 -0.19 -0.55 8.37 8.16 3a1yC1 LEU 45 HA -0.02 0.00 0.42 -0.75 4.35 4.00 3a1yC1 LEU 45 HB2 -0.01 0.17 0.13 -0.04 1.64 1.88 3a1yC1 LEU 45 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 3a1yC1 LEU 45 HG -0.03 -0.06 0.05 -0.04 1.64 1.56 3a1yC1 LEU 45 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3a1yC1 LEU 45 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.77 3a1yC1 GLU 46 H -0.01 0.36 -0.57 -0.55 8.60 7.83 3a1yC1 GLU 46 HA -0.00 -0.06 0.56 -0.75 4.29 4.04 3a1yC1 GLU 46 HB2 -0.00 0.04 0.18 -0.04 2.09 2.26 3a1yC1 GLU 46 HB3 -0.01 0.11 0.15 -0.04 1.99 2.20 3a1yC1 GLU 46 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3a1yC1 GLU 46 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 3a1yC1 GLY 47 H -0.00 0.10 0.17 -0.55 8.43 8.15 3a1yC1 GLY 47 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 3a1yC1 GLY 47 HA3 -0.01 0.13 0.52 -0.51 4.01 4.15 3a1yC1 VAL 48 H -0.01 0.38 -0.72 -0.55 8.24 7.33 3a1yC1 VAL 48 HA -0.02 0.06 0.63 -0.75 4.13 4.05 3a1yC1 VAL 48 HB -0.03 0.11 0.11 -0.04 2.12 2.28 3a1yC1 VAL 48 HG13 -0.04 -0.05 -0.23 -0.04 0.97 0.62 3a1yC1 VAL 48 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.85 3a1yC1 ASN 49 H -0.01 0.24 0.12 -0.55 8.53 8.33 3a1yC1 ASN 49 HA -0.01 0.12 0.74 -0.75 4.76 4.85 3a1yC1 ASN 49 HB2 -0.00 0.12 0.10 -0.04 2.88 3.06 3a1yC1 ASN 49 HB3 -0.01 -0.01 0.21 -0.04 2.79 2.94 3a1yC1 ASN 49 HD21 0.02 0.03 0.01 -0.04 7.03 7.04 3a1yC1 ASN 49 HD22 0.01 0.08 0.03 -0.04 7.74 7.81 3a1yC1 ILE 50 H -0.09 0.33 0.15 -0.55 8.25 8.09 3a1yC1 ILE 50 HA -0.11 0.09 0.28 -0.75 4.18 3.68 3a1yC1 ILE 50 HB -0.60 -0.02 0.15 -0.04 1.89 1.37 3a1yC1 ILE 50 HG12 -0.16 -0.00 0.00 -0.04 1.49 1.29 3a1yC1 ILE 50 HG13 -0.14 0.16 0.06 -0.04 1.21 1.25 3a1yC1 ILE 50 HG23 -0.41 0.01 -0.13 -0.04 0.93 0.36 3a1yC1 ILE 50 HD13 -0.22 0.00 0.03 -0.04 0.88 0.65 3a1yC1 ASP 51 H -0.01 0.12 -0.08 -0.55 8.40 7.88 3a1yC1 ASP 51 HA 0.05 0.11 0.39 -0.75 4.63 4.43 3a1yC1 ASP 51 HB2 0.05 -0.01 0.03 -0.04 2.71 2.74 3a1yC1 ASP 51 HB3 0.08 0.07 0.04 -0.04 2.70 2.85 3a1yC1 GLU 52 H 0.00 0.06 -0.26 -0.55 8.60 7.86 3a1yC1 GLU 52 HA 0.01 0.06 0.43 -0.75 4.29 4.04 3a1yC1 GLU 52 HB2 -0.00 0.02 0.10 -0.04 2.09 2.16 3a1yC1 GLU 52 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3a1yC1 GLU 52 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 3a1yC1 GLU 52 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 3a1yC1 VAL 53 H -0.02 0.53 -0.15 -0.55 8.24 8.05 3a1yC1 VAL 53 HA -0.01 0.05 0.42 -0.75 4.13 3.84 3a1yC1 VAL 53 HB -0.04 0.05 0.11 -0.04 2.12 2.20 3a1yC1 VAL 53 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3a1yC1 VAL 53 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.87 3a1yC1 ILE 54 H -0.02 0.72 -0.05 -0.55 8.25 8.35 3a1yC1 ILE 54 HA 0.00 -0.01 0.29 -0.75 4.18 3.71 3a1yC1 ILE 54 HB 0.02 0.05 0.18 -0.04 1.89 2.10 3a1yC1 ILE 54 HG12 -0.04 0.30 0.01 -0.04 1.49 1.72 3a1yC1 ILE 54 HG13 0.02 -0.07 -0.05 -0.04 1.21 1.07 3a1yC1 ILE 54 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 3a1yC1 ILE 54 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.77 3a1yC1 GLU 55 H 0.01 0.53 -0.11 -0.55 8.60 8.49 3a1yC1 GLU 55 HA 0.01 0.05 0.39 -0.75 4.29 3.99 3a1yC1 GLU 55 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 3a1yC1 GLU 55 HB3 0.01 0.07 0.15 -0.04 1.99 2.18 3a1yC1 GLU 55 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 3a1yC1 GLU 55 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 3a1yC1 LYS 56 H 0.00 0.49 -0.13 -0.55 8.42 8.23 3a1yC1 LYS 56 HA 0.00 0.10 0.59 -0.75 4.32 4.25 3a1yC1 LYS 56 HB2 0.00 -0.08 0.11 -0.04 1.87 1.86 3a1yC1 LYS 56 HB3 0.00 0.08 0.17 -0.04 1.79 2.00 3a1yC1 LYS 56 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 3a1yC1 LYS 56 HG3 0.00 -0.04 0.12 -0.04 1.46 1.50 3a1yC1 LYS 56 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 3a1yC1 LYS 56 HD3 0.00 0.09 0.00 -0.04 1.68 1.73 3a1yC1 LYS 56 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.92 3a1yC1 LYS 56 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3a1yC1 ALA 57 H 0.00 0.34 -0.83 -0.55 8.40 7.37 3a1yC1 ALA 57 HA -0.00 -0.00 0.47 -0.75 4.34 4.05 3a1yC1 ALA 57 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 3a1yC1 ALA 58 H -0.00 0.24 0.20 -0.55 8.40 8.29 3a1yC1 ALA 58 HA 0.00 0.06 -0.00 -0.75 4.34 3.65 3a1yC1 ALA 58 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46