============================================================================= 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 19.320 6.946 10.573 -99.200 -91.000 TYR 32 0.840 18.547 -6.130 7.749 -99.200 -91.000 HIS 52 0.900 30.474 14.455 -1.458 -99.200 -91.000 PHE 61 1.000 5.837 3.659 13.063 -99.200 -91.000 PHE 107 1.000 23.323 12.172 4.401 -99.200 -91.000 HIS 119 0.900 2.837 0.685 3.242 -99.200 -91.000 HIS 123 0.900 14.017 3.859 1.172 -99.200 -91.000 PHE 133 1.000 14.490 0.933 16.345 -99.200 -91.000 HIS 137 0.900 -0.002 -1.941 22.705 -99.200 -91.000 PHE 140 1.000 9.643 1.650 15.492 -99.200 -91.000 PHE 144 1.000 21.706 6.815 6.590 -99.200 -91.000 PHE 146 1.000 25.797 7.294 2.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4yA1 SER 2 HA 0.00 -0.16 0.23 -0.75 4.49 3.81 3h4yA1 SER 2 HB2 -0.01 -0.09 0.00 -0.04 3.95 3.81 3h4yA1 SER 2 HB3 -0.01 -0.00 0.06 -0.04 3.93 3.94 3h4yA1 VAL 3 H 0.01 -0.04 0.10 -0.55 8.24 7.77 3h4yA1 VAL 3 HA 0.00 0.42 1.06 -0.75 4.13 4.86 3h4yA1 VAL 3 HB 0.03 0.17 0.13 -0.04 2.12 2.41 3h4yA1 VAL 3 HG13 0.03 0.03 -0.25 -0.04 0.97 0.74 3h4yA1 VAL 3 HG23 0.03 -0.06 -0.16 -0.04 0.95 0.71 3h4yA1 ASN 4 H 0.01 0.06 0.03 -0.55 8.53 8.08 3h4yA1 ASN 4 HA 0.01 -0.01 0.32 -0.75 4.76 4.33 3h4yA1 ASN 4 HB2 0.01 -0.04 -0.09 -0.04 2.88 2.73 3h4yA1 ASN 4 HB3 0.03 0.30 -0.07 -0.04 2.79 3.00 3h4yA1 ASN 4 HD21 0.04 -0.14 0.09 -0.04 7.03 6.98 3h4yA1 ASN 4 HD22 0.07 0.71 0.22 -0.04 7.74 8.69 3h4yA1 GLY 5 H 0.02 -0.04 -0.30 -0.55 8.43 7.56 3h4yA1 GLY 5 HA2 0.02 -0.03 0.21 -0.51 4.01 3.70 3h4yA1 GLY 5 HA3 0.02 0.10 0.37 -0.51 4.01 3.99 3h4yA1 ILE 6 H 0.03 0.56 -0.46 -0.55 8.25 7.83 3h4yA1 ILE 6 HA 0.05 0.11 0.78 -0.75 4.18 4.37 3h4yA1 ILE 6 HB 0.03 0.15 0.13 -0.04 1.89 2.16 3h4yA1 ILE 6 HG12 0.03 -0.06 -0.16 -0.04 1.49 1.25 3h4yA1 ILE 6 HG13 0.03 0.14 -0.32 -0.04 1.21 1.03 3h4yA1 ILE 6 HG23 0.05 -0.05 -0.14 -0.04 0.93 0.75 3h4yA1 ILE 6 HD13 0.02 0.02 -0.36 -0.04 0.88 0.51 3h4yA1 GLU 7 H 0.07 0.28 0.02 -0.55 8.60 8.42 3h4yA1 GLU 7 HA 0.06 0.05 0.36 -0.75 4.29 4.01 3h4yA1 GLU 7 HB2 0.08 0.01 0.09 -0.04 2.09 2.23 3h4yA1 GLU 7 HB3 0.07 0.07 -0.04 -0.04 1.99 2.05 3h4yA1 GLU 7 HG2 0.05 0.00 -0.04 -0.04 2.34 2.31 3h4yA1 GLU 7 HG3 0.05 0.04 -0.00 -0.04 2.34 2.39 3h4yA1 VAL 8 H 0.15 0.10 -0.17 -0.55 8.24 7.77 3h4yA1 VAL 8 HA 0.16 0.15 0.43 -0.75 4.13 4.11 3h4yA1 VAL 8 HB 0.41 0.03 0.02 -0.04 2.12 2.55 3h4yA1 VAL 8 HG13 0.37 0.01 -0.03 -0.04 0.97 1.28 3h4yA1 VAL 8 HG23 0.30 0.00 -0.16 -0.04 0.95 1.05 3h4yA1 ALA 9 H 0.11 0.38 -0.54 -0.55 8.40 7.81 3h4yA1 ALA 9 HA 0.17 0.05 0.44 -0.75 4.34 4.24 3h4yA1 ALA 9 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 3h4yA1 LYS 10 H 0.08 0.40 -0.24 -0.55 8.42 8.10 3h4yA1 LYS 10 HA 0.06 0.02 0.35 -0.75 4.32 3.99 3h4yA1 LYS 10 HB2 0.04 0.17 0.14 -0.04 1.87 2.17 3h4yA1 LYS 10 HB3 0.03 -0.05 0.00 -0.04 1.79 1.72 3h4yA1 LYS 10 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.44 3h4yA1 LYS 10 HG3 0.05 0.02 0.08 -0.04 1.46 1.57 3h4yA1 LYS 10 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 3h4yA1 LYS 10 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.65 3h4yA1 LYS 10 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 3h4yA1 LYS 10 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 3h4yA1 PRO 11 HA -0.08 0.03 0.46 -0.51 4.44 4.34 3h4yA1 PRO 11 HB2 -0.35 0.08 0.06 -0.04 2.28 2.03 3h4yA1 PRO 11 HB3 -0.12 -0.02 0.06 -0.04 2.02 1.90 3h4yA1 PRO 11 HG2 -0.11 0.15 0.02 -0.04 2.03 2.04 3h4yA1 PRO 11 HG3 -0.05 0.07 -0.08 -0.04 2.03 1.93 3h4yA1 PRO 11 HD2 0.07 0.10 -0.26 -0.04 3.68 3.56 3h4yA1 PRO 11 HD3 0.02 0.12 0.05 -0.04 3.65 3.80 3h4yA1 PHE 12 H 0.11 0.32 -0.37 -0.55 8.34 7.84 3h4yA1 PHE 12 HA -0.03 0.04 0.61 -0.75 4.62 4.48 3h4yA1 PHE 12 HB2 0.00 0.13 0.10 -0.04 3.15 3.34 3h4yA1 PHE 12 HB3 0.06 -0.04 -0.05 -0.04 3.06 2.99 3h4yA1 PHE 12 HD2 -0.14 0.17 -0.01 -0.04 7.28 7.26 3h4yA1 PHE 12 HE2 -0.90 -0.01 -0.09 -0.04 7.38 6.34 3h4yA1 PHE 12 HZ -0.76 -0.01 -0.09 -0.04 7.32 6.42 3h4yA1 ILE 13 H 0.18 0.65 -0.00 -0.55 8.25 8.53 3h4yA1 ILE 13 HA 0.43 0.02 0.52 -0.75 4.18 4.39 3h4yA1 ILE 13 HB 0.10 0.07 0.16 -0.04 1.89 2.18 3h4yA1 ILE 13 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 3h4yA1 ILE 13 HG13 0.16 0.03 0.05 -0.04 1.21 1.41 3h4yA1 ILE 13 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.94 3h4yA1 ILE 13 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.79 3h4yA1 ALA 14 H 0.06 0.62 -0.04 -0.55 8.40 8.49 3h4yA1 ALA 14 HA 0.05 0.01 0.37 -0.75 4.34 4.02 3h4yA1 ALA 14 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 3h4yA1 ALA 15 H -0.03 0.58 -0.21 -0.55 8.40 8.19 3h4yA1 ALA 15 HA -0.04 -0.03 0.41 -0.75 4.34 3.93 3h4yA1 ALA 15 HB3 -0.11 0.01 0.10 -0.04 1.41 1.38 3h4yA1 THR 16 H 0.04 0.61 -0.17 -0.55 8.28 8.21 3h4yA1 THR 16 HA -0.04 0.01 0.38 -0.75 4.39 3.98 3h4yA1 THR 16 HB -0.08 0.11 0.18 -0.04 4.32 4.48 3h4yA1 THR 16 HG23 -0.65 -0.03 -0.12 -0.04 1.22 0.38 3h4yA1 VAL 17 H 0.07 0.63 -0.08 -0.55 8.24 8.31 3h4yA1 VAL 17 HA 0.07 0.02 0.46 -0.75 4.13 3.93 3h4yA1 VAL 17 HB 0.07 0.08 0.17 -0.04 2.12 2.40 3h4yA1 VAL 17 HG13 0.06 -0.03 -0.04 -0.04 0.97 0.92 3h4yA1 VAL 17 HG23 0.18 0.06 0.08 -0.04 0.95 1.22 3h4yA1 ASN 18 H 0.02 0.64 -0.09 -0.55 8.53 8.55 3h4yA1 ASN 18 HA 0.01 -0.05 0.30 -0.75 4.76 4.27 3h4yA1 ASN 18 HB2 -0.01 0.11 0.18 -0.04 2.88 3.12 3h4yA1 ASN 18 HB3 -0.00 -0.07 -0.03 -0.04 2.79 2.64 3h4yA1 ASN 18 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 3h4yA1 ASN 18 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 3h4yA1 VAL 19 H -0.01 0.66 -0.09 -0.55 8.24 8.25 3h4yA1 VAL 19 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 3h4yA1 VAL 19 HB -0.02 0.05 0.19 -0.04 2.12 2.30 3h4yA1 VAL 19 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.90 3h4yA1 VAL 19 HG23 -0.02 0.04 0.08 -0.04 0.95 1.01 3h4yA1 LEU 20 H -0.00 0.58 0.03 -0.55 8.37 8.43 3h4yA1 LEU 20 HA -0.01 0.07 0.46 -0.75 4.35 4.11 3h4yA1 LEU 20 HB2 0.03 0.17 0.16 -0.04 1.64 1.97 3h4yA1 LEU 20 HB3 0.05 0.01 -0.04 -0.04 1.64 1.62 3h4yA1 LEU 20 HG -0.04 -0.00 0.01 -0.04 1.64 1.56 3h4yA1 LEU 20 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.76 3h4yA1 LEU 20 HD23 -0.01 -0.05 -0.12 -0.04 0.89 0.68 3h4yA1 SER 21 H 0.02 0.51 -0.11 -0.55 8.46 8.34 3h4yA1 SER 21 HA 0.03 0.00 0.39 -0.75 4.49 4.15 3h4yA1 SER 21 HB2 0.04 -0.09 0.10 -0.04 3.95 3.95 3h4yA1 SER 21 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 3h4yA1 THR 22 H 0.01 0.63 -0.14 -0.55 8.28 8.23 3h4yA1 THR 22 HA 0.00 0.01 0.26 -0.75 4.39 3.91 3h4yA1 THR 22 HB -0.00 0.13 0.18 -0.04 4.32 4.59 3h4yA1 THR 22 HG23 -0.00 -0.03 0.07 -0.04 1.22 1.21 3h4yA1 ALA 24 HA -0.02 0.04 0.30 -0.75 4.34 3.90 3h4yA1 ALA 24 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 3h4yA1 GLY 25 H 0.01 0.44 -0.23 -0.55 8.43 8.10 3h4yA1 GLY 25 HA2 0.02 0.06 0.35 -0.51 4.01 3.92 3h4yA1 GLY 25 HA3 0.01 -0.02 0.54 -0.51 4.01 4.04 3h4yA1 ILE 26 H 0.03 0.55 -0.18 -0.55 8.25 8.09 3h4yA1 ILE 26 HA 0.06 0.07 0.76 -0.75 4.18 4.32 3h4yA1 ILE 26 HB 0.05 0.07 -0.07 -0.04 1.89 1.90 3h4yA1 ILE 26 HG12 0.08 -0.09 -0.14 -0.04 1.49 1.29 3h4yA1 ILE 26 HG13 0.03 0.26 -0.45 -0.04 1.21 1.01 3h4yA1 ILE 26 HG23 0.13 -0.05 -0.27 -0.04 0.93 0.70 3h4yA1 ILE 26 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 3h4yA1 GLN 27 H 0.07 0.14 0.04 -0.55 8.47 8.18 3h4yA1 GLN 27 HA 0.07 0.21 0.81 -0.75 4.36 4.70 3h4yA1 GLN 27 HB2 0.06 -0.06 0.17 -0.04 2.15 2.27 3h4yA1 GLN 27 HB3 0.06 0.05 0.03 -0.04 2.02 2.12 3h4yA1 GLN 27 HG2 0.04 -0.01 -0.22 -0.04 2.40 2.17 3h4yA1 GLN 27 HG3 0.04 -0.03 -0.03 -0.04 2.39 2.33 3h4yA1 GLN 27 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 3h4yA1 GLN 27 HE22 0.06 0.05 0.02 -0.04 7.69 7.77 3h4yA1 PRO 28 HA 0.19 0.16 0.53 -0.51 4.44 4.81 3h4yA1 PRO 28 HB2 0.31 -0.01 -0.18 -0.04 2.28 2.36 3h4yA1 PRO 28 HB3 0.38 -0.04 -0.12 -0.04 2.02 2.19 3h4yA1 PRO 28 HG2 0.17 0.01 -0.08 -0.04 2.03 2.09 3h4yA1 PRO 28 HG3 0.13 0.10 -0.14 -0.04 2.03 2.08 3h4yA1 PRO 28 HD2 0.11 0.06 0.23 -0.04 3.68 4.04 3h4yA1 PRO 28 HD3 0.11 0.32 -0.03 -0.04 3.65 4.01 3h4yA1 GLN 29 H 0.13 0.57 0.34 -0.55 8.47 8.97 3h4yA1 GLN 29 HA 0.08 0.21 0.84 -0.75 4.36 4.74 3h4yA1 GLN 29 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 3h4yA1 GLN 29 HB3 0.03 -0.09 0.22 -0.04 2.02 2.14 3h4yA1 GLN 29 HG2 -0.01 -0.10 -0.03 -0.04 2.40 2.22 3h4yA1 GLN 29 HG3 -0.04 0.11 -0.30 -0.04 2.39 2.12 3h4yA1 GLN 29 HE21 -0.01 -0.09 0.05 -0.04 6.97 6.87 3h4yA1 GLN 29 HE22 -0.05 0.59 0.06 -0.04 7.69 8.24 3h4yA1 PRO 30 HA -0.92 0.11 0.71 -0.51 4.44 3.83 3h4yA1 PRO 30 HB2 -0.33 0.25 0.08 -0.04 2.28 2.24 3h4yA1 PRO 30 HB3 -0.65 -0.05 0.11 -0.04 2.02 1.39 3h4yA1 PRO 30 HG2 -0.08 0.03 0.14 -0.04 2.03 2.08 3h4yA1 PRO 30 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 3h4yA1 PRO 30 HD2 0.02 0.04 0.29 -0.04 3.68 3.99 3h4yA1 PRO 30 HD3 0.15 0.22 0.17 -0.04 3.65 4.15 3h4yA1 GLY 31 H -0.41 0.73 0.28 -0.55 8.43 8.48 3h4yA1 GLY 31 HA2 -0.11 0.10 0.72 -0.51 4.01 4.21 3h4yA1 GLY 31 HA3 -0.13 -0.09 0.39 -0.51 4.01 3.67 3h4yA1 LYS 32 H -0.05 0.04 0.13 -0.55 8.42 7.98 3h4yA1 LYS 32 HA -0.04 0.18 0.43 -0.75 4.32 4.13 3h4yA1 LYS 32 HB2 -0.03 -0.09 0.08 -0.04 1.87 1.80 3h4yA1 LYS 32 HB3 0.00 -0.05 0.12 -0.04 1.79 1.83 3h4yA1 LYS 32 HG2 0.03 0.32 -0.19 -0.04 1.46 1.59 3h4yA1 LYS 32 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.34 3h4yA1 LYS 32 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 3h4yA1 LYS 32 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 3h4yA1 LYS 32 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3h4yA1 LYS 32 HE3 -0.01 0.07 -0.01 -0.04 2.99 2.99 3h4yA1 PRO 33 HA -0.04 0.27 0.73 -0.51 4.44 4.90 3h4yA1 PRO 33 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 3h4yA1 PRO 33 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 3h4yA1 PRO 33 HG2 -0.01 -0.06 0.18 -0.04 2.03 2.10 3h4yA1 PRO 33 HG3 -0.06 0.04 0.11 -0.04 2.03 2.08 3h4yA1 PRO 33 HD2 -0.01 -0.13 0.06 -0.04 3.68 3.55 3h4yA1 PRO 33 HD3 -0.06 0.43 0.36 -0.04 3.65 4.34 3h4yA1 TYR 34 H -0.22 0.72 0.39 -0.55 8.29 8.64 3h4yA1 TYR 34 HA -0.02 0.04 0.48 -0.75 4.56 4.31 3h4yA1 TYR 34 HB2 -0.03 -0.08 0.13 -0.04 3.06 3.05 3h4yA1 TYR 34 HB3 -0.03 0.06 -0.10 -0.04 2.98 2.86 3h4yA1 TYR 34 HD2 -0.04 0.12 -0.19 -0.04 7.15 7.00 3h4yA1 TYR 34 HE2 -0.04 -0.08 -0.10 -0.04 6.85 6.59 3h4yA1 VAL 35 H 0.11 0.14 0.16 -0.55 8.24 8.11 3h4yA1 VAL 35 HA -0.12 0.49 0.81 -0.75 4.13 4.56 3h4yA1 VAL 35 HB -0.06 -0.08 -0.05 -0.04 2.12 1.89 3h4yA1 VAL 35 HG13 -0.05 0.00 -0.23 -0.04 0.97 0.64 3h4yA1 VAL 35 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 3h4yA1 LYS 36 H -0.03 0.59 0.25 -0.55 8.42 8.68 3h4yA1 LYS 36 HA 0.04 0.06 0.64 -0.75 4.32 4.30 3h4yA1 LYS 36 HB2 0.22 0.10 -0.20 -0.04 1.87 1.95 3h4yA1 LYS 36 HB3 0.16 -0.02 0.01 -0.04 1.79 1.89 3h4yA1 LYS 36 HG2 0.04 0.24 -0.25 -0.04 1.46 1.45 3h4yA1 LYS 36 HG3 0.04 -0.05 0.07 -0.04 1.46 1.48 3h4yA1 LYS 36 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3h4yA1 LYS 36 HD3 0.14 -0.03 -0.06 -0.04 1.68 1.70 3h4yA1 LYS 36 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 3h4yA1 LYS 36 HE3 0.03 0.08 -0.12 -0.04 2.99 2.94 3h4yA1 LYS 37 H 0.00 0.15 0.14 -0.55 8.42 8.15 3h4yA1 LYS 37 HA -0.02 0.07 0.54 -0.75 4.32 4.15 3h4yA1 LYS 37 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.93 3h4yA1 LYS 37 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.83 3h4yA1 LYS 37 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 3h4yA1 LYS 37 HG3 -0.01 0.03 -0.13 -0.04 1.46 1.31 3h4yA1 LYS 37 HD2 -0.03 0.05 -0.19 -0.04 1.69 1.48 3h4yA1 LYS 37 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 3h4yA1 LYS 37 HE2 -0.02 0.19 0.00 -0.04 2.99 3.12 3h4yA1 LYS 37 HE3 -0.02 -0.09 0.00 -0.04 2.99 2.84 3h4yA1 ASN 38 H -0.01 0.21 0.21 -0.55 8.53 8.38 3h4yA1 ASN 38 HA -0.01 0.10 0.33 -0.75 4.76 4.44 3h4yA1 ASN 38 HB2 -0.00 0.10 -0.15 -0.04 2.88 2.78 3h4yA1 ASN 38 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.86 3h4yA1 ASN 38 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 3h4yA1 ASN 38 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.61 3h4yA1 ASN 39 H 0.00 0.20 -0.28 -0.55 8.53 7.91 3h4yA1 ASN 39 HA 0.04 0.02 0.38 -0.75 4.76 4.45 3h4yA1 ASN 39 HB2 0.03 0.13 0.09 -0.04 2.88 3.09 3h4yA1 ASN 39 HB3 -0.00 -0.09 -0.06 -0.04 2.79 2.60 3h4yA1 ASN 39 HD21 0.11 -0.01 -0.17 -0.04 7.03 6.93 3h4yA1 ASN 39 HD22 -0.02 -0.08 -0.31 -0.04 7.74 7.29 3h4yA1 VAL 40 H 0.02 0.18 0.18 -0.55 8.24 8.07 3h4yA1 VAL 40 HA -0.04 0.27 0.92 -0.75 4.13 4.52 3h4yA1 VAL 40 HB -0.00 -0.05 0.05 -0.04 2.12 2.07 3h4yA1 VAL 40 HG13 -0.02 -0.02 -0.25 -0.04 0.97 0.64 3h4yA1 VAL 40 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.80 3h4yA1 ALA 41 H -0.05 0.51 0.23 -0.55 8.40 8.54 3h4yA1 ALA 41 HA 0.00 0.18 0.86 -0.75 4.34 4.63 3h4yA1 ALA 41 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 3h4yA1 LYS 42 H -0.02 0.23 0.10 -0.55 8.42 8.18 3h4yA1 LYS 42 HA -0.09 0.38 0.97 -0.75 4.32 4.82 3h4yA1 LYS 42 HB2 -0.03 -0.01 -0.17 -0.04 1.87 1.63 3h4yA1 LYS 42 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.69 3h4yA1 LYS 42 HG2 -0.06 -0.12 -0.22 -0.04 1.46 1.01 3h4yA1 LYS 42 HG3 -0.07 0.29 -0.19 -0.04 1.46 1.45 3h4yA1 LYS 42 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 3h4yA1 LYS 42 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.49 3h4yA1 LYS 42 HE2 -0.02 -0.12 -0.02 -0.04 2.99 2.79 3h4yA1 LYS 42 HE3 -0.02 0.32 0.05 -0.04 2.99 3.30 3h4yA1 GLY 43 H -0.35 0.72 0.14 -0.55 8.43 8.40 3h4yA1 GLY 43 HA2 -0.07 0.01 0.37 -0.51 4.01 3.80 3h4yA1 GLY 43 HA3 -0.09 0.01 0.18 -0.51 4.01 3.60 3h4yA1 ASP 44 H 0.02 0.59 0.32 -0.55 8.40 8.78 3h4yA1 ASP 44 HA 0.03 0.30 0.98 -0.75 4.63 5.18 3h4yA1 ASP 44 HB2 0.07 0.00 0.06 -0.04 2.71 2.80 3h4yA1 ASP 44 HB3 0.06 0.05 0.06 -0.04 2.70 2.83 3h4yA1 VAL 45 H 0.18 0.35 0.25 -0.55 8.24 8.46 3h4yA1 VAL 45 HA 0.22 0.00 0.78 -0.75 4.13 4.37 3h4yA1 VAL 45 HB 0.09 0.00 0.07 -0.04 2.12 2.24 3h4yA1 VAL 45 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 3h4yA1 VAL 45 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 3h4yA1 SER 46 H 0.17 0.63 0.22 -0.55 8.46 8.93 3h4yA1 SER 46 HA 0.25 0.31 1.19 -0.75 4.49 5.49 3h4yA1 SER 46 HB2 0.18 -0.09 -0.08 -0.04 3.95 3.92 3h4yA1 SER 46 HB3 0.16 0.08 -0.01 -0.04 3.93 4.12 3h4yA1 ALA 47 H 0.14 0.62 0.40 -0.55 8.40 9.02 3h4yA1 ALA 47 HA 0.06 0.29 0.75 -0.75 4.34 4.69 3h4yA1 ALA 47 HB3 0.07 0.00 -0.10 -0.04 1.41 1.34 3h4yA1 VAL 48 H 0.05 0.54 0.33 -0.55 8.24 8.62 3h4yA1 VAL 48 HA 0.10 0.00 1.02 -0.75 4.13 4.50 3h4yA1 VAL 48 HB 0.06 0.00 0.09 -0.04 2.12 2.23 3h4yA1 VAL 48 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.87 3h4yA1 VAL 48 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.80 3h4yA1 ILE 49 H 0.06 0.83 0.41 -0.55 8.25 8.99 3h4yA1 ILE 49 HA 0.04 0.19 0.73 -0.75 4.18 4.38 3h4yA1 ILE 49 HB 0.05 0.00 0.05 -0.04 1.89 1.95 3h4yA1 ILE 49 HG12 0.03 0.11 -0.36 -0.04 1.49 1.23 3h4yA1 ILE 49 HG13 0.04 -0.17 -0.50 -0.04 1.21 0.55 3h4yA1 ILE 49 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.71 3h4yA1 ILE 49 HD13 0.03 0.03 -0.26 -0.04 0.88 0.65 3h4yA1 GLY 50 H 0.03 0.17 0.16 -0.55 8.43 8.25 3h4yA1 GLY 50 HA2 0.01 0.21 0.99 -0.51 4.01 4.71 3h4yA1 GLY 50 HA3 0.03 -0.00 0.39 -0.51 4.01 3.92 3h4yA1 ILE 51 H 0.02 0.65 0.29 -0.55 8.25 8.66 3h4yA1 ILE 51 HA 0.08 0.36 1.06 -0.75 4.18 4.93 3h4yA1 ILE 51 HB -0.00 0.09 0.01 -0.04 1.89 1.95 3h4yA1 ILE 51 HG12 -0.06 -0.09 -0.51 -0.04 1.49 0.79 3h4yA1 ILE 51 HG13 -0.07 -0.07 -0.21 -0.04 1.21 0.81 3h4yA1 ILE 51 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 3h4yA1 ILE 51 HD13 -0.52 0.04 -0.19 -0.04 0.88 0.17 3h4yA1 THR 52 H 0.20 0.56 0.37 -0.55 8.28 8.86 3h4yA1 THR 52 HA 0.15 0.15 1.05 -0.75 4.39 4.98 3h4yA1 THR 52 HB 0.07 -0.00 0.08 -0.04 4.32 4.43 3h4yA1 THR 52 HG23 0.06 -0.01 -0.26 -0.04 1.22 0.97 3h4yA1 GLY 53 H 0.06 0.28 0.17 -0.55 8.43 8.40 3h4yA1 GLY 53 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 3h4yA1 GLY 53 HA3 -0.07 0.30 0.80 -0.51 4.01 4.52 3h4yA1 HIS 54 H -0.02 0.27 0.21 -0.55 8.41 8.33 3h4yA1 HIS 54 HA -0.05 0.01 0.50 -0.75 4.63 4.34 3h4yA1 HIS 54 HB2 -0.09 -0.02 0.17 -0.04 3.26 3.29 3h4yA1 HIS 54 HB3 -0.17 0.09 0.17 -0.04 3.20 3.25 3h4yA1 HIS 54 HD2 -0.09 0.06 -0.05 -0.04 6.97 6.85 3h4yA1 HIS 54 HE1 -0.01 -0.05 0.03 -0.04 7.75 7.68 3h4yA1 LYS 55 H -0.20 0.18 -0.15 -0.55 8.42 7.69 3h4yA1 LYS 55 HA -0.06 0.24 0.74 -0.75 4.32 4.49 3h4yA1 LYS 55 HB2 -0.28 0.04 -0.09 -0.04 1.87 1.50 3h4yA1 LYS 55 HB3 0.21 -0.08 -0.05 -0.04 1.79 1.84 3h4yA1 LYS 55 HG2 -0.22 -0.04 -0.25 -0.04 1.46 0.91 3h4yA1 LYS 55 HG3 -0.17 0.02 -0.11 -0.04 1.46 1.16 3h4yA1 LYS 55 HD2 0.19 -0.15 -0.04 -0.04 1.69 1.65 3h4yA1 LYS 55 HD3 -0.13 0.17 0.05 -0.04 1.68 1.73 3h4yA1 LYS 55 HE2 -0.08 -0.04 -0.01 -0.04 2.99 2.82 3h4yA1 LYS 55 HE3 -0.23 0.03 -0.09 -0.04 2.99 2.66 3h4yA1 ASN 56 H 0.14 0.53 0.21 -0.55 8.53 8.85 3h4yA1 ASN 56 HA 0.22 0.24 0.89 -0.75 4.76 5.36 3h4yA1 ASN 56 HB2 0.06 -0.06 0.10 -0.04 2.88 2.94 3h4yA1 ASN 56 HB3 0.07 0.05 0.16 -0.04 2.79 3.03 3h4yA1 ASN 56 HD21 0.02 0.12 -0.09 -0.04 7.03 7.04 3h4yA1 ASN 56 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 3h4yA1 GLY 57 H 0.08 0.73 0.35 -0.55 8.43 9.05 3h4yA1 GLY 57 HA2 -0.02 -0.02 0.46 -0.51 4.01 3.92 3h4yA1 GLY 57 HA3 -0.03 0.32 0.44 -0.51 4.01 4.23 3h4yA1 SER 58 H -0.19 0.44 0.33 -0.55 8.46 8.49 3h4yA1 SER 58 HA -0.08 0.21 1.11 -0.75 4.49 4.98 3h4yA1 SER 58 HB2 -0.80 -0.08 -0.09 -0.04 3.95 2.94 3h4yA1 SER 58 HB3 -0.32 0.04 -0.02 -0.04 3.93 3.59 3h4yA1 ILE 59 H -0.02 0.74 0.41 -0.55 8.25 8.82 3h4yA1 ILE 59 HA 0.01 0.32 0.89 -0.75 4.18 4.65 3h4yA1 ILE 59 HB 0.08 -0.05 0.10 -0.04 1.89 1.97 3h4yA1 ILE 59 HG12 0.30 0.06 0.07 -0.04 1.49 1.88 3h4yA1 ILE 59 HG13 0.15 -0.09 -0.34 -0.04 1.21 0.89 3h4yA1 ILE 59 HG23 0.15 0.01 -0.12 -0.04 0.93 0.93 3h4yA1 ILE 59 HD13 0.11 0.00 -0.08 -0.04 0.88 0.88 3h4yA1 SER 60 H 0.05 0.58 0.32 -0.55 8.46 8.86 3h4yA1 SER 60 HA 0.10 0.26 0.97 -0.75 4.49 5.07 3h4yA1 SER 60 HB2 0.14 0.03 0.03 -0.04 3.95 4.11 3h4yA1 SER 60 HB3 0.29 -0.06 -0.12 -0.04 3.93 4.00 3h4yA1 VAL 61 H 0.08 0.53 0.36 -0.55 8.24 8.66 3h4yA1 VAL 61 HA 0.00 0.32 0.91 -0.75 4.13 4.61 3h4yA1 VAL 61 HB 0.07 -0.06 0.08 -0.04 2.12 2.16 3h4yA1 VAL 61 HG13 -0.48 -0.00 -0.17 -0.04 0.97 0.28 3h4yA1 VAL 61 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 3h4yA1 THR 62 H -0.06 0.58 0.28 -0.55 8.28 8.53 3h4yA1 THR 62 HA 0.12 0.16 0.98 -0.75 4.39 4.90 3h4yA1 THR 62 HB 0.01 0.00 0.04 -0.04 4.32 4.34 3h4yA1 THR 62 HG23 -0.01 -0.02 -0.52 -0.04 1.22 0.63 3h4yA1 PHE 63 H 0.30 0.80 0.39 -0.55 8.34 9.27 3h4yA1 PHE 63 HA 0.17 0.20 1.05 -0.75 4.62 5.29 3h4yA1 PHE 63 HB2 0.03 0.00 0.13 -0.04 3.15 3.28 3h4yA1 PHE 63 HB3 0.04 0.05 0.00 -0.04 3.06 3.11 3h4yA1 PHE 63 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.09 3h4yA1 PHE 63 HE2 -0.44 0.05 -0.16 -0.04 7.38 6.79 3h4yA1 PHE 63 HZ -0.47 0.09 -0.14 -0.04 7.32 6.76 3h4yA1 THR 64 H 0.21 0.63 0.42 -0.55 8.28 9.00 3h4yA1 THR 64 HA 0.08 0.06 0.82 -0.75 4.39 4.60 3h4yA1 THR 64 HB 0.07 -0.03 0.24 -0.04 4.32 4.57 3h4yA1 THR 64 HG23 0.07 0.09 0.17 -0.04 1.22 1.51 3h4yA1 LYS 65 H 0.06 0.18 0.22 -0.55 8.42 8.33 3h4yA1 LYS 65 HA 0.05 0.12 0.37 -0.75 4.32 4.10 3h4yA1 LYS 65 HB2 0.04 0.03 0.16 -0.04 1.87 2.06 3h4yA1 LYS 65 HB3 0.04 -0.01 0.17 -0.04 1.79 1.94 3h4yA1 LYS 65 HG2 0.02 0.01 -0.17 -0.04 1.46 1.28 3h4yA1 LYS 65 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 3h4yA1 LYS 65 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 3h4yA1 LYS 65 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3h4yA1 LYS 65 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 3h4yA1 LYS 65 HE3 0.03 -0.05 0.06 -0.04 2.99 2.99 3h4yA1 SER 66 H 0.07 0.08 -0.05 -0.55 8.46 8.00 3h4yA1 SER 66 HA 0.04 0.07 0.37 -0.75 4.49 4.22 3h4yA1 SER 66 HB2 0.11 0.08 0.12 -0.04 3.95 4.22 3h4yA1 SER 66 HB3 0.06 -0.04 0.13 -0.04 3.93 4.04 3h4yA1 CYS 67 H 0.13 -0.05 -0.34 -0.55 8.50 7.69 3h4yA1 CYS 67 HA 0.17 0.05 0.13 -0.75 4.58 4.17 3h4yA1 CYS 67 HB2 0.23 -0.20 -0.03 -0.04 2.97 2.93 3h4yA1 CYS 67 HB3 0.33 0.09 0.08 -0.04 2.97 3.43 3h4yA1 ALA 68 H 0.05 0.46 -0.16 -0.55 8.40 8.22 3h4yA1 ALA 68 HA -0.43 0.06 0.30 -0.75 4.34 3.53 3h4yA1 ALA 68 HB3 -0.15 0.01 0.03 -0.04 1.41 1.25 3h4yA1 ILE 69 H -0.04 0.58 -0.11 -0.55 8.25 8.14 3h4yA1 ILE 69 HA -0.08 0.01 0.40 -0.75 4.18 3.76 3h4yA1 ILE 69 HB -0.04 0.08 0.14 -0.04 1.89 2.03 3h4yA1 ILE 69 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.40 3h4yA1 ILE 69 HG13 -0.03 0.06 0.06 -0.04 1.21 1.26 3h4yA1 ILE 69 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.72 3h4yA1 ILE 69 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 3h4yA1 ALA 70 H -0.07 0.44 -0.22 -0.55 8.40 8.00 3h4yA1 ALA 70 HA -0.18 0.02 0.40 -0.75 4.34 3.83 3h4yA1 ALA 70 HB3 -0.21 0.01 0.05 -0.04 1.41 1.22 3h4yA1 LEU 71 H -0.09 0.43 -0.20 -0.55 8.37 7.96 3h4yA1 LEU 71 HA -0.07 0.06 0.44 -0.75 4.35 4.03 3h4yA1 LEU 71 HB2 -0.18 -0.04 0.03 -0.04 1.64 1.41 3h4yA1 LEU 71 HB3 -0.29 0.08 0.15 -0.04 1.64 1.55 3h4yA1 LEU 71 HG -0.18 0.06 -0.35 -0.04 1.64 1.13 3h4yA1 LEU 71 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 3h4yA1 LEU 71 HD23 -0.56 -0.03 -0.13 -0.04 0.89 0.13 3h4yA1 VAL 72 H -0.13 0.49 -0.14 -0.55 8.24 7.90 3h4yA1 VAL 72 HA -0.10 0.06 0.33 -0.75 4.13 3.67 3h4yA1 VAL 72 HB -0.09 0.02 0.11 -0.04 2.12 2.12 3h4yA1 VAL 72 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.66 3h4yA1 VAL 72 HG23 -0.13 0.01 0.03 -0.04 0.95 0.81 3h4yA1 LYS 73 H -0.08 0.44 -0.14 -0.55 8.42 8.08 3h4yA1 LYS 73 HA -0.05 0.11 0.37 -0.75 4.32 4.00 3h4yA1 LYS 73 HB2 -0.09 0.07 0.10 -0.04 1.87 1.91 3h4yA1 LYS 73 HB3 -0.06 -0.09 -0.11 -0.04 1.79 1.49 3h4yA1 LYS 73 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.32 3h4yA1 LYS 73 HG3 -0.07 0.10 0.04 -0.04 1.46 1.49 3h4yA1 LYS 73 HD2 -0.12 -0.02 -0.09 -0.04 1.69 1.43 3h4yA1 LYS 73 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.48 3h4yA1 LYS 73 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 3h4yA1 LYS 73 HE3 -0.06 -0.01 -0.06 -0.04 2.99 2.82 3h4yA1 GLY 74 H -0.06 0.49 -0.26 -0.55 8.43 8.06 3h4yA1 GLY 74 HA2 -0.02 -0.10 0.31 -0.51 4.01 3.69 3h4yA1 GLY 74 HA3 -0.02 0.16 0.32 -0.51 4.01 3.95 3h4yA1 LEU 76 HA -0.03 -0.13 0.30 -0.75 4.35 3.74 3h4yA1 LEU 76 HB2 -0.04 0.10 -0.02 -0.04 1.64 1.65 3h4yA1 LEU 76 HB3 -0.03 -0.13 0.03 -0.04 1.64 1.46 3h4yA1 LEU 76 HG -0.05 0.15 0.11 -0.04 1.64 1.81 3h4yA1 LEU 76 HD13 -0.04 -0.05 -0.02 -0.04 0.93 0.78 3h4yA1 LEU 76 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 3h4yA1 GLY 77 H -0.03 0.68 -0.20 -0.55 8.43 8.33 3h4yA1 GLY 77 HA2 -0.02 0.06 0.30 -0.51 4.01 3.84 3h4yA1 GLY 77 HA3 -0.02 -0.02 0.73 -0.51 4.01 4.20 3h4yA1 ASP 78 H -0.02 0.11 0.11 -0.55 8.40 8.05 3h4yA1 ASP 78 HA -0.02 0.20 0.69 -0.75 4.63 4.74 3h4yA1 ASP 78 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 3h4yA1 ASP 78 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 3h4yA1 ASP 79 H -0.02 0.15 -0.30 -0.55 8.40 7.69 3h4yA1 ASP 79 HA -0.01 0.09 0.69 -0.75 4.63 4.65 3h4yA1 ILE 80 H -0.02 0.42 -0.38 -0.55 8.25 7.72 3h4yA1 ILE 80 HA -0.02 0.09 0.63 -0.75 4.18 4.13 3h4yA1 ILE 80 HB -0.03 -0.15 -0.18 -0.04 1.89 1.49 3h4yA1 ILE 80 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.33 3h4yA1 ILE 80 HG13 -0.03 -0.13 -0.09 -0.04 1.21 0.92 3h4yA1 ILE 80 HG23 -0.03 0.05 -0.36 -0.04 0.93 0.56 3h4yA1 ILE 80 HD13 -0.04 0.07 -0.14 -0.04 0.88 0.73 3h4yA1 GLN 81 H -0.02 0.10 0.04 -0.55 8.47 8.05 3h4yA1 GLN 81 HA -0.01 0.24 0.85 -0.75 4.36 4.69 3h4yA1 GLN 81 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 3h4yA1 GLN 81 HB3 -0.01 -0.00 0.00 -0.04 2.02 1.96 3h4yA1 ASP 82 H -0.02 0.12 0.03 -0.55 8.40 7.98 3h4yA1 ASP 82 HA -0.01 0.20 0.81 -0.75 4.63 4.87 3h4yA1 ASP 82 HB2 -0.01 0.08 0.08 -0.04 2.71 2.81 3h4yA1 ASP 82 HB3 -0.02 0.04 0.21 -0.04 2.70 2.89 3h4yA1 ILE 83 H -0.02 0.42 -0.12 -0.55 8.25 7.98 3h4yA1 ILE 83 HA -0.03 0.12 0.13 -0.75 4.18 3.65 3h4yA1 ILE 83 HB -0.02 0.12 -0.01 -0.04 1.89 1.94 3h4yA1 ILE 83 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.40 3h4yA1 ILE 83 HG13 -0.03 -0.05 -0.08 -0.04 1.21 1.01 3h4yA1 ILE 83 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 3h4yA1 ILE 83 HD13 -0.04 0.03 -0.04 -0.04 0.88 0.78 3h4yA1 LEU 84 H -0.02 0.08 -0.22 -0.55 8.37 7.67 3h4yA1 LEU 84 HA -0.02 0.12 0.39 -0.75 4.35 4.09 3h4yA1 LEU 84 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3h4yA1 LEU 84 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 3h4yA1 LEU 84 HG -0.01 0.01 -0.23 -0.04 1.64 1.37 3h4yA1 LEU 84 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3h4yA1 LEU 84 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3h4yA1 GLN 85 H -0.02 0.10 -0.06 -0.55 8.47 7.95 3h4yA1 GLN 85 HA -0.02 0.08 0.46 -0.75 4.36 4.13 3h4yA1 GLN 85 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.19 3h4yA1 GLN 85 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 3h4yA1 GLN 85 HG2 -0.01 0.03 0.01 -0.04 2.40 2.38 3h4yA1 GLN 85 HG3 -0.02 0.01 -0.04 -0.04 2.39 2.31 3h4yA1 GLN 85 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 3h4yA1 GLN 85 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 3h4yA1 ASP 86 H -0.03 0.55 -0.17 -0.55 8.40 8.21 3h4yA1 ASP 86 HA -0.03 0.04 0.46 -0.75 4.63 4.34 3h4yA1 ASP 86 HB2 -0.03 0.02 -0.03 -0.04 2.71 2.62 3h4yA1 ASP 86 HB3 -0.04 0.09 -0.10 -0.04 2.70 2.60 3h4yA1 THR 87 H -0.04 0.56 -0.18 -0.55 8.28 8.07 3h4yA1 THR 87 HA -0.09 0.07 0.51 -0.75 4.39 4.13 3h4yA1 THR 87 HB -0.04 0.06 0.14 -0.04 4.32 4.44 3h4yA1 THR 87 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.97 3h4yA1 LYS 88 H -0.03 0.43 -0.17 -0.55 8.42 8.09 3h4yA1 LYS 88 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 3h4yA1 LYS 88 HB2 -0.02 0.11 0.20 -0.04 1.87 2.12 3h4yA1 LYS 88 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 3h4yA1 LYS 88 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.36 3h4yA1 LYS 88 HG3 -0.02 0.18 0.08 -0.04 1.46 1.67 3h4yA1 LYS 88 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3h4yA1 LYS 88 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 3h4yA1 LYS 88 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 3h4yA1 LYS 88 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.79 3h4yA1 ASP 89 H -0.03 0.66 -0.03 -0.55 8.40 8.45 3h4yA1 ASP 89 HA -0.02 0.00 0.41 -0.75 4.63 4.27 3h4yA1 ASP 89 HB2 -0.03 0.06 0.14 -0.04 2.71 2.85 3h4yA1 ASP 89 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.67 3h4yA1 ALA 90 H -0.05 0.58 -0.20 -0.55 8.40 8.18 3h4yA1 ALA 90 HA -0.06 0.05 0.37 -0.75 4.34 3.95 3h4yA1 ALA 90 HB3 -0.10 0.03 0.07 -0.04 1.41 1.37 3h4yA1 VAL 91 H -0.10 0.65 -0.05 -0.55 8.24 8.19 3h4yA1 VAL 91 HA -0.14 0.03 0.40 -0.75 4.13 3.66 3h4yA1 VAL 91 HB -0.05 0.08 0.03 -0.04 2.12 2.14 3h4yA1 VAL 91 HG13 0.12 -0.03 -0.30 -0.04 0.97 0.71 3h4yA1 VAL 91 HG23 -0.37 0.00 -0.02 -0.04 0.95 0.52 3h4yA1 GLY 92 H -0.02 0.66 -0.21 -0.55 8.43 8.32 3h4yA1 GLY 92 HA2 0.02 -0.08 0.37 -0.51 4.01 3.81 3h4yA1 GLY 92 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 3h4yA1 GLU 93 H -0.02 0.64 -0.12 -0.55 8.60 8.55 3h4yA1 GLU 93 HA -0.01 -0.04 0.40 -0.75 4.29 3.89 3h4yA1 GLU 93 HB2 -0.03 0.11 0.14 -0.04 2.09 2.28 3h4yA1 GLU 93 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 3h4yA1 GLU 93 HG2 -0.01 -0.08 0.02 -0.04 2.34 2.23 3h4yA1 GLU 93 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 3h4yA1 VAL 94 H -0.03 0.67 -0.07 -0.55 8.24 8.26 3h4yA1 VAL 94 HA -0.02 0.06 0.47 -0.75 4.13 3.90 3h4yA1 VAL 94 HB -0.03 0.01 0.11 -0.04 2.12 2.18 3h4yA1 VAL 94 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 3h4yA1 VAL 94 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 3h4yA1 THR 95 H 0.03 0.48 -0.26 -0.55 8.28 7.98 3h4yA1 THR 95 HA 0.04 -0.00 0.35 -0.75 4.39 4.03 3h4yA1 THR 95 HB 0.05 0.06 0.03 -0.04 4.32 4.42 3h4yA1 THR 95 HG23 0.06 -0.04 -0.26 -0.04 1.22 0.94 3h4yA1 ASN 96 H 0.01 0.65 -0.13 -0.55 8.53 8.52 3h4yA1 ASN 96 HA 0.02 -0.02 0.32 -0.75 4.76 4.32 3h4yA1 ASN 96 HB2 0.01 0.05 0.13 -0.04 2.88 3.03 3h4yA1 ASN 96 HB3 0.00 0.16 0.16 -0.04 2.79 3.07 3h4yA1 ASN 96 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 3h4yA1 ASN 96 HD22 0.01 0.02 0.06 -0.04 7.74 7.80 3h4yA1 ILE 98 HA -0.03 -0.11 0.23 -0.75 4.18 3.52 3h4yA1 ILE 98 HB 0.03 0.07 0.07 -0.04 1.89 2.02 3h4yA1 ILE 98 HG12 -0.01 -0.06 -0.17 -0.04 1.49 1.20 3h4yA1 ILE 98 HG13 -0.01 0.23 0.07 -0.04 1.21 1.46 3h4yA1 ILE 98 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.79 3h4yA1 ILE 98 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 3h4yA1 SER 99 H 0.01 0.77 -0.70 -0.55 8.46 8.00 3h4yA1 SER 99 HA -0.01 -0.05 0.37 -0.75 4.49 4.04 3h4yA1 SER 99 HB2 0.04 -0.05 0.01 -0.04 3.95 3.91 3h4yA1 SER 99 HB3 0.01 0.20 0.13 -0.04 3.93 4.23 3h4yA1 GLY 100 H -0.02 0.66 0.36 -0.55 8.43 8.89 3h4yA1 GLY 100 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 3h4yA1 GLY 100 HA3 -0.02 0.06 0.30 -0.51 4.01 3.85 3h4yA1 GLN 101 H -0.06 0.21 -0.17 -0.55 8.47 7.91 3h4yA1 GLN 101 HA -0.06 0.05 0.49 -0.75 4.36 4.08 3h4yA1 GLN 101 HB2 -0.07 0.09 0.11 -0.04 2.15 2.23 3h4yA1 GLN 101 HB3 -0.07 -0.02 0.00 -0.04 2.02 1.89 3h4yA1 GLN 101 HG2 -0.04 -0.03 -0.03 -0.04 2.40 2.27 3h4yA1 GLN 101 HG3 -0.04 0.04 -0.02 -0.04 2.39 2.34 3h4yA1 GLN 101 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 3h4yA1 GLN 101 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 3h4yA1 ALA 102 H -0.20 0.76 -0.05 -0.55 8.40 8.36 3h4yA1 ALA 102 HA -0.39 0.02 0.48 -0.75 4.34 3.70 3h4yA1 ALA 102 HB3 -1.01 0.01 -0.01 -0.04 1.41 0.36 3h4yA1 ARG 103 H -0.16 0.70 -0.15 -0.55 8.46 8.30 3h4yA1 ARG 103 HA -0.04 -0.02 0.46 -0.75 4.34 3.98 3h4yA1 ARG 103 HB2 -0.02 0.14 0.14 -0.04 1.90 2.12 3h4yA1 ARG 103 HB3 0.06 0.01 0.07 -0.04 1.80 1.90 3h4yA1 ARG 103 HG2 0.02 -0.09 -0.04 -0.04 1.67 1.52 3h4yA1 ARG 103 HG3 -0.06 0.09 0.04 -0.04 1.67 1.70 3h4yA1 ARG 103 HD2 0.13 0.12 -0.36 -0.04 3.22 3.06 3h4yA1 ARG 103 HD3 0.03 -0.07 -0.23 -0.04 3.22 2.91 3h4yA1 ALA 104 H -0.07 0.43 -0.23 -0.55 8.40 7.99 3h4yA1 ALA 104 HA -0.02 0.01 0.49 -0.75 4.34 4.06 3h4yA1 ALA 104 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 3h4yA1 GLY 105 H -0.10 0.50 -0.17 -0.55 8.43 8.11 3h4yA1 GLY 105 HA2 -0.04 -0.01 0.49 -0.51 4.01 3.94 3h4yA1 GLY 105 HA3 -0.09 0.01 0.33 -0.51 4.01 3.75 3h4yA1 LEU 106 H -0.10 0.66 0.00 -0.55 8.37 8.39 3h4yA1 LEU 106 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 3h4yA1 LEU 106 HB2 0.08 0.03 0.15 -0.04 1.64 1.85 3h4yA1 LEU 106 HB3 0.20 -0.02 -0.03 -0.04 1.64 1.75 3h4yA1 LEU 106 HG -0.21 0.09 0.02 -0.04 1.64 1.50 3h4yA1 LEU 106 HD13 -0.21 -0.03 -0.15 -0.04 0.93 0.49 3h4yA1 LEU 106 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.93 3h4yA1 ALA 107 H 0.00 0.50 -0.24 -0.55 8.40 8.11 3h4yA1 ALA 107 HA -0.02 0.05 0.49 -0.75 4.34 4.11 3h4yA1 ALA 107 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 3h4yA1 GLU 108 H -0.01 0.33 -0.26 -0.55 8.60 8.11 3h4yA1 GLU 108 HA -0.01 -0.02 0.35 -0.75 4.29 3.85 3h4yA1 GLU 108 HB2 -0.01 0.19 0.19 -0.04 2.09 2.42 3h4yA1 GLU 108 HB3 -0.01 -0.12 0.12 -0.04 1.99 1.95 3h4yA1 GLU 108 HG2 -0.01 -0.10 0.03 -0.04 2.34 2.22 3h4yA1 GLU 108 HG3 -0.02 0.14 0.07 -0.04 2.34 2.50 3h4yA1 GLY 110 HA2 -0.03 -0.00 0.10 -0.51 4.01 3.57 3h4yA1 GLY 110 HA3 -0.01 -0.14 0.20 -0.51 4.01 3.54 3h4yA1 VAL 112 HA -0.06 -0.05 0.29 -0.75 4.13 3.55 3h4yA1 VAL 112 HB -0.12 -0.10 0.13 -0.04 2.12 1.99 3h4yA1 VAL 112 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 3h4yA1 VAL 112 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.73 3h4yA1 PHE 113 H 0.13 0.20 0.15 -0.55 8.34 8.27 3h4yA1 PHE 113 HA 0.01 0.34 1.03 -0.75 4.62 5.24 3h4yA1 PHE 113 HB2 0.03 -0.06 0.03 -0.04 3.15 3.11 3h4yA1 PHE 113 HB3 0.05 0.04 -0.05 -0.04 3.06 3.06 3h4yA1 PHE 113 HD2 0.03 0.01 -0.18 -0.04 7.28 7.10 3h4yA1 PHE 113 HE2 0.00 -0.04 -0.36 -0.04 7.38 6.93 3h4yA1 PHE 113 HZ -0.81 -0.08 -0.23 -0.04 7.32 6.16 3h4yA1 GLN 114 H 0.15 0.54 0.34 -0.55 8.47 8.95 3h4yA1 GLN 114 HA 0.07 0.13 0.78 -0.75 4.36 4.59 3h4yA1 GLN 114 HB2 0.07 -0.03 0.10 -0.04 2.15 2.25 3h4yA1 GLN 114 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 3h4yA1 GLN 114 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.35 3h4yA1 GLN 114 HG3 0.03 0.03 0.03 -0.04 2.39 2.44 3h4yA1 GLN 114 HE21 0.00 0.02 -0.20 -0.04 6.97 6.76 3h4yA1 GLN 114 HE22 0.02 0.04 -0.17 -0.04 7.69 7.55 3h4yA1 GLY 115 H 0.05 0.19 0.18 -0.55 8.43 8.31 3h4yA1 GLY 115 HA2 0.05 0.26 1.06 -0.51 4.01 4.88 3h4yA1 GLY 115 HA3 0.04 0.05 0.27 -0.51 4.01 3.86 3h4yA1 SER 116 H 0.04 0.53 0.27 -0.55 8.46 8.74 3h4yA1 SER 116 HA 0.03 0.05 0.59 -0.75 4.49 4.40 3h4yA1 SER 116 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 3h4yA1 SER 116 HB3 0.03 0.01 0.16 -0.04 3.93 4.08 3h4yA1 THR 117 H 0.02 0.03 0.18 -0.55 8.28 7.96 3h4yA1 THR 117 HA 0.01 0.17 0.72 -0.75 4.39 4.54 3h4yA1 THR 117 HB 0.01 0.09 0.16 -0.04 4.32 4.54 3h4yA1 THR 117 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 3h4yA1 PRO 118 HA 0.03 0.29 0.77 -0.51 4.44 5.02 3h4yA1 PRO 118 HB2 0.02 -0.07 -0.10 -0.04 2.28 2.10 3h4yA1 PRO 118 HB3 0.03 0.05 -0.03 -0.04 2.02 2.03 3h4yA1 PRO 118 HG2 0.01 -0.05 0.04 -0.04 2.03 1.98 3h4yA1 PRO 118 HG3 0.01 0.24 0.06 -0.04 2.03 2.31 3h4yA1 PRO 118 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 3h4yA1 PRO 118 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 3h4yA1 SER 119 H 0.03 0.53 0.36 -0.55 8.46 8.83 3h4yA1 SER 119 HA 0.01 0.13 0.83 -0.75 4.49 4.70 3h4yA1 SER 119 HB2 0.02 -0.08 0.15 -0.04 3.95 4.00 3h4yA1 SER 119 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 3h4yA1 VAL 120 H 0.00 0.18 0.13 -0.55 8.24 8.00 3h4yA1 VAL 120 HA 0.02 0.29 0.98 -0.75 4.13 4.67 3h4yA1 VAL 120 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 3h4yA1 VAL 120 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.85 3h4yA1 VAL 120 HG23 0.01 0.07 -0.05 -0.04 0.95 0.94 3h4yA1 ILE 121 H -0.01 0.75 0.25 -0.55 8.25 8.70 3h4yA1 ILE 121 HA -0.11 0.00 0.73 -0.75 4.18 4.05 3h4yA1 ILE 121 HB -0.22 0.00 -0.01 -0.04 1.89 1.62 3h4yA1 ILE 121 HG12 -0.12 0.02 -0.13 -0.04 1.49 1.23 3h4yA1 ILE 121 HG13 -0.08 0.00 -0.32 -0.04 1.21 0.77 3h4yA1 ILE 121 HG23 -0.64 0.03 -0.08 -0.04 0.93 0.19 3h4yA1 ILE 121 HD13 -0.00 0.01 -0.22 -0.04 0.88 0.63 3h4yA1 GLY 123 HA2 0.06 -0.10 0.31 -0.51 4.01 3.77 3h4yA1 GLY 123 HA3 0.09 -0.04 0.21 -0.51 4.01 3.76 3h4yA1 ASP 124 H 0.06 0.04 0.15 -0.55 8.40 8.11 3h4yA1 ASP 124 HA 0.05 -0.03 0.56 -0.75 4.63 4.46 3h4yA1 ASP 124 HB2 0.03 0.00 0.17 -0.04 2.71 2.87 3h4yA1 ASP 124 HB3 0.02 -0.01 0.05 -0.04 2.70 2.73 3h4yA1 GLY 125 H -0.03 0.06 0.13 -0.55 8.43 8.05 3h4yA1 GLY 125 HA2 -0.06 -0.06 0.29 -0.51 4.01 3.67 3h4yA1 GLY 125 HA3 -0.01 -0.00 0.39 -0.51 4.01 3.87 3h4yA1 HIS 126 H -0.05 0.43 -0.08 -0.55 8.41 8.16 3h4yA1 HIS 126 HA 0.01 0.04 0.40 -0.75 4.63 4.33 3h4yA1 HIS 126 HB2 0.01 -0.05 0.03 -0.04 3.26 3.21 3h4yA1 HIS 126 HB3 0.01 0.06 -0.03 -0.04 3.20 3.19 3h4yA1 HIS 126 HD2 0.01 0.04 -0.63 -0.04 6.97 6.34 3h4yA1 HIS 126 HE1 0.05 -0.17 -0.84 -0.04 7.75 6.75 3h4yA1 THR 127 H 0.12 0.15 0.16 -0.55 8.28 8.16 3h4yA1 THR 127 HA 0.00 0.33 1.03 -0.75 4.39 5.00 3h4yA1 THR 127 HB -0.00 0.02 -0.08 -0.04 4.32 4.22 3h4yA1 THR 127 HG23 -0.01 0.01 -0.19 -0.04 1.22 1.00 3h4yA1 ILE 128 H -0.00 0.74 0.25 -0.55 8.25 8.68 3h4yA1 ILE 128 HA -0.03 0.13 0.76 -0.75 4.18 4.29 3h4yA1 ILE 128 HB -0.07 -0.04 0.06 -0.04 1.89 1.79 3h4yA1 ILE 128 HG12 0.14 0.03 -0.31 -0.04 1.49 1.31 3h4yA1 ILE 128 HG13 0.09 -0.02 -0.21 -0.04 1.21 1.02 3h4yA1 ILE 128 HG23 -0.27 -0.01 -0.27 -0.04 0.93 0.34 3h4yA1 ILE 128 HD13 0.09 0.04 -0.23 -0.04 0.88 0.73 3h4yA1 SER 129 H -0.11 0.21 -0.07 -0.55 8.46 7.95 3h4yA1 SER 129 HA -0.14 0.30 0.91 -0.75 4.49 4.80 3h4yA1 SER 129 HB2 -0.04 -0.05 0.04 -0.04 3.95 3.87 3h4yA1 SER 129 HB3 -0.04 0.10 -0.08 -0.04 3.93 3.87 3h4yA1 HIS 130 H -0.37 0.20 -0.04 -0.55 8.41 7.66 3h4yA1 HIS 130 HA -0.01 0.03 0.56 -0.75 4.63 4.46 3h4yA1 HIS 130 HB2 -0.05 0.04 -0.04 -0.04 3.26 3.18 3h4yA1 HIS 130 HB3 -0.04 0.01 -0.10 -0.04 3.20 3.03 3h4yA1 HIS 130 HD2 -0.05 0.05 -0.17 -0.04 6.97 6.76 3h4yA1 HIS 130 HE1 0.01 -0.01 -0.23 -0.04 7.75 7.48 3h4yA1 VAL 131 H 0.08 0.15 0.09 -0.55 8.24 8.01 3h4yA1 VAL 131 HA 0.02 0.13 0.71 -0.75 4.13 4.23 3h4yA1 VAL 131 HB 0.02 -0.03 0.18 -0.04 2.12 2.24 3h4yA1 VAL 131 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3h4yA1 VAL 131 HG23 0.01 0.05 -0.06 -0.04 0.95 0.91 3h4yA1 THR 132 H 0.00 0.39 0.12 -0.55 8.28 8.24 3h4yA1 THR 132 HA -0.01 0.10 0.67 -0.75 4.39 4.40 3h4yA1 THR 132 HB -0.03 0.07 -0.32 -0.04 4.32 4.00 3h4yA1 THR 132 HG23 -0.05 0.08 -0.26 -0.04 1.22 0.95 3h4yA1 LYS 133 H -0.03 0.13 0.13 -0.55 8.42 8.11 3h4yA1 LYS 133 HA -0.02 0.12 0.63 -0.75 4.32 4.29 3h4yA1 LYS 133 HB2 -0.03 -0.02 0.10 -0.04 1.87 1.89 3h4yA1 LYS 133 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 3h4yA1 LYS 133 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 3h4yA1 LYS 133 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 3h4yA1 SER 134 H -0.08 -0.04 -0.24 -0.55 8.46 7.55 3h4yA1 SER 134 HA -0.09 0.13 0.53 -0.75 4.49 4.31 3h4yA1 SER 134 HB2 -0.21 -0.09 -0.00 -0.04 3.95 3.61 3h4yA1 SER 134 HB3 -0.26 0.11 0.15 -0.04 3.93 3.89 3h4yA1 PRO 135 HA -0.06 0.01 0.36 -0.51 4.44 4.24 3h4yA1 PRO 135 HB2 -0.09 0.06 -0.15 -0.04 2.28 2.05 3h4yA1 PRO 135 HB3 -0.04 -0.06 -0.13 -0.04 2.02 1.74 3h4yA1 PRO 135 HG2 -0.07 0.05 0.04 -0.04 2.03 2.01 3h4yA1 PRO 135 HG3 -0.05 0.03 0.05 -0.04 2.03 2.01 3h4yA1 PRO 135 HD2 -0.15 0.11 0.21 -0.04 3.68 3.80 3h4yA1 PRO 135 HD3 -0.08 0.14 0.22 -0.04 3.65 3.89 3h4yA1 ILE 136 H -0.07 0.45 0.09 -0.55 8.25 8.17 3h4yA1 ILE 136 HA -0.17 0.25 0.66 -0.75 4.18 4.16 3h4yA1 ILE 136 HB -0.04 0.03 0.19 -0.04 1.89 2.03 3h4yA1 ILE 136 HG12 -0.02 -0.05 -0.14 -0.04 1.49 1.23 3h4yA1 ILE 136 HG13 -0.06 0.05 -0.25 -0.04 1.21 0.91 3h4yA1 ILE 136 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.84 3h4yA1 ILE 136 HD13 0.03 -0.02 0.03 -0.04 0.88 0.89 3h4yA1 ALA 138 HA -0.19 0.09 0.45 -0.75 4.34 3.92 3h4yA1 ALA 138 HB3 -0.52 -0.06 -0.09 -0.04 1.41 0.71 3h4yA1 ILE 139 H -0.07 0.52 0.24 -0.55 8.25 8.39 3h4yA1 ILE 139 HA -0.12 0.24 0.76 -0.75 4.18 4.31 3h4yA1 ILE 139 HB 0.10 -0.12 0.13 -0.04 1.89 1.96 3h4yA1 ILE 139 HG12 -0.07 0.04 -0.02 -0.04 1.49 1.39 3h4yA1 ILE 139 HG13 -0.08 -0.01 -0.39 -0.04 1.21 0.69 3h4yA1 ILE 139 HG23 -0.50 0.04 -0.12 -0.04 0.93 0.31 3h4yA1 ILE 139 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.87 3h4yA1 PRO 140 HA -0.07 0.15 0.93 -0.51 4.44 4.93 3h4yA1 PRO 140 HB2 -0.09 0.01 0.00 -0.04 2.28 2.16 3h4yA1 PRO 140 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 3h4yA1 PRO 140 HG2 -0.12 -0.13 0.10 -0.04 2.03 1.84 3h4yA1 PRO 140 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3h4yA1 PRO 140 HD2 -0.10 0.15 -0.07 -0.04 3.68 3.62 3h4yA1 PRO 140 HD3 0.08 0.23 -0.01 -0.04 3.65 3.91 3h4yA1 PHE 141 H -0.21 0.76 0.49 -0.55 8.34 8.82 3h4yA1 PHE 141 HA -0.24 0.31 0.81 -0.75 4.62 4.75 3h4yA1 PHE 141 HB2 -2.00 -0.07 0.02 -0.04 3.15 1.05 3h4yA1 PHE 141 HB3 -0.59 -0.01 -0.13 -0.04 3.06 2.29 3h4yA1 PHE 141 HD2 -0.26 -0.01 -0.35 -0.04 7.28 6.62 3h4yA1 PHE 141 HE2 0.00 0.02 -0.06 -0.04 7.38 7.30 3h4yA1 PHE 141 HZ 0.05 0.00 -0.09 -0.04 7.32 7.24 3h4yA1 LEU 142 H -0.01 0.69 0.31 -0.55 8.37 8.81 3h4yA1 LEU 142 HA 0.03 0.13 1.15 -0.75 4.35 4.91 3h4yA1 LEU 142 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 3h4yA1 LEU 142 HB3 0.02 0.06 -0.00 -0.04 1.64 1.68 3h4yA1 LEU 142 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 3h4yA1 LEU 142 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 3h4yA1 LEU 142 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3h4yA1 THR 143 H 0.12 0.74 0.39 -0.55 8.28 8.98 3h4yA1 THR 143 HA 0.12 0.28 0.81 -0.75 4.39 4.84 3h4yA1 THR 143 HB 0.18 0.00 0.07 -0.04 4.32 4.53 3h4yA1 THR 143 HG23 0.35 0.03 -0.30 -0.04 1.22 1.26 3h4yA1 ASN 144 H 0.08 0.23 0.12 -0.55 8.53 8.40 3h4yA1 ASN 144 HA -0.05 0.11 0.45 -0.75 4.76 4.51 3h4yA1 ASN 144 HB2 -0.04 0.02 0.06 -0.04 2.88 2.88 3h4yA1 ASN 144 HB3 -0.23 0.02 0.07 -0.04 2.79 2.61 3h4yA1 ASN 144 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 3h4yA1 ASN 144 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 3h4yA1 HIS 145 H 0.15 0.03 -0.39 -0.55 8.41 7.65 3h4yA1 HIS 145 HA 0.05 0.26 0.91 -0.75 4.63 5.09 3h4yA1 HIS 145 HB2 0.06 0.01 -0.04 -0.04 3.26 3.25 3h4yA1 HIS 145 HB3 0.04 0.01 0.04 -0.04 3.20 3.25 3h4yA1 HIS 145 HD2 0.04 -0.01 -0.10 -0.04 6.97 6.86 3h4yA1 HIS 145 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 3h4yA1 GLY 146 H 0.10 0.48 -0.13 -0.55 8.43 8.33 3h4yA1 GLY 146 HA2 0.08 0.08 0.19 -0.51 4.01 3.84 3h4yA1 GLY 146 HA3 0.13 0.04 0.96 -0.51 4.01 4.63 3h4yA1 GLU 147 H 0.13 0.07 0.29 -0.55 8.60 8.54 3h4yA1 GLU 147 HA 0.08 0.00 1.11 -0.75 4.29 4.73 3h4yA1 GLU 147 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 3h4yA1 GLU 147 HB3 0.06 -0.11 0.12 -0.04 1.99 2.01 3h4yA1 GLU 147 HG2 -0.04 0.31 0.18 -0.04 2.34 2.75 3h4yA1 GLU 147 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.26 3h4yA1 PHE 148 H -0.14 0.72 0.43 -0.55 8.34 8.80 3h4yA1 PHE 148 HA -0.10 0.20 0.73 -0.75 4.62 4.70 3h4yA1 PHE 148 HB2 -0.83 0.05 -0.06 -0.04 3.15 2.27 3h4yA1 PHE 148 HB3 -0.25 -0.08 -0.02 -0.04 3.06 2.67 3h4yA1 PHE 148 HD2 -0.15 -0.05 -0.34 -0.04 7.28 6.69 3h4yA1 PHE 148 HE2 -0.30 0.03 -0.20 -0.04 7.38 6.86 3h4yA1 PHE 148 HZ -0.43 0.08 -0.16 -0.04 7.32 6.77 3h4yA1 THR 149 H 0.02 0.55 0.36 -0.55 8.28 8.66 3h4yA1 THR 149 HA 0.03 0.31 1.14 -0.75 4.39 5.11 3h4yA1 THR 149 HB 0.02 -0.09 0.08 -0.04 4.32 4.29 3h4yA1 THR 149 HG23 0.01 0.01 -0.31 -0.04 1.22 0.88 3h4yA1 VAL 150 H 0.16 0.68 0.31 -0.55 8.24 8.85 3h4yA1 VAL 150 HA 0.06 0.25 1.09 -0.75 4.13 4.79 3h4yA1 VAL 150 HB 0.27 0.02 0.16 -0.04 2.12 2.53 3h4yA1 VAL 150 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 3h4yA1 VAL 150 HG23 0.11 -0.01 -0.05 -0.04 0.95 0.96 3h4yA1 GLU 151 H 0.02 0.63 0.36 -0.55 8.60 9.06 3h4yA1 GLU 151 HA -0.10 0.27 0.95 -0.75 4.29 4.66 3h4yA1 GLU 151 HB2 0.17 -0.10 -0.05 -0.04 2.09 2.07 3h4yA1 GLU 151 HB3 0.07 -0.00 -0.04 -0.04 1.99 1.97 3h4yA1 GLU 151 HG2 -0.05 0.14 -0.18 -0.04 2.34 2.21 3h4yA1 GLU 151 HG3 0.02 -0.06 -0.38 -0.04 2.34 1.88 3h4yA1 PHE 152 H -0.10 0.33 0.22 -0.55 8.34 8.24 3h4yA1 PHE 152 HA -0.28 0.33 0.90 -0.75 4.62 4.81 3h4yA1 PHE 152 HB2 -1.13 0.04 -0.14 -0.04 3.15 1.88 3h4yA1 PHE 152 HB3 -0.52 -0.01 -0.01 -0.04 3.06 2.48 3h4yA1 PHE 152 HD2 -0.08 0.04 -0.06 -0.04 7.28 7.13 3h4yA1 PHE 152 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.13 3h4yA1 PHE 152 HZ 0.31 0.01 -0.17 -0.04 7.32 7.44 3h4yA1 CYS 153 H -0.37 0.56 0.36 -0.55 8.50 8.51 3h4yA1 CYS 153 HA -0.65 0.17 0.51 -0.75 4.58 3.86 3h4yA1 CYS 153 HB2 -0.27 0.08 0.02 -0.04 2.97 2.76 3h4yA1 CYS 153 HB3 -0.23 0.02 -0.06 -0.04 2.97 2.66 3h4yA1 PHE 154 H -0.68 0.37 0.19 -0.55 8.34 7.66 3h4yA1 PHE 154 HA -0.12 0.22 0.29 -0.75 4.62 4.24 3h4yA1 PHE 154 HB2 0.16 -0.04 -0.15 -0.04 3.15 3.07 3h4yA1 PHE 154 HB3 -0.12 0.10 -0.19 -0.04 3.06 2.81 3h4yA1 PHE 154 HD2 -0.31 -0.02 -0.34 -0.04 7.28 6.56 3h4yA1 PHE 154 HE2 0.15 -0.01 -0.12 -0.04 7.38 7.36 3h4yA1 PHE 154 HZ 0.11 -0.00 -0.08 -0.04 7.32 7.31 3h4yA1 GLU 155 H 0.17 0.61 0.20 -0.55 8.60 9.04 3h4yA1 GLU 155 HA 0.03 0.20 0.54 -0.75 4.29 4.30 3h4yA1 GLU 155 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 3h4yA1 GLU 155 HB3 -0.04 -0.07 -0.06 -0.04 1.99 1.78 3h4yA1 GLU 155 HG2 0.02 0.17 0.12 -0.04 2.34 2.61 3h4yA1 GLU 155 HG3 0.02 0.03 0.14 -0.04 2.34 2.49