============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 9 0.840 15.703 -5.290 1.500 -99.200 -91.000 PHE 19 1.000 23.010 -17.921 3.460 -99.200 -91.000 TYR 23 0.840 23.200 -3.689 -0.855 -99.200 -91.000 TYR 34 0.840 8.660 9.340 6.117 -99.200 -91.000 TYR 46 0.840 2.138 -11.352 -1.520 -99.200 -91.000 TYR 64 0.840 9.151 1.749 7.088 -99.200 -91.000 TRP 68 1.040 16.732 9.480 9.711 -99.200 -91.000 TRP6 68 1.020 15.477 9.688 7.719 -99.200 -91.000 TYR 83 0.840 -2.504 11.289 2.007 -99.200 -91.000 PHE 88 1.000 11.723 9.034 2.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yn5A1 ALA 42 HA -0.00 0.18 0.17 -0.75 4.34 3.93 1yn5A1 ALA 42 HB3 -0.01 -0.04 0.02 -0.04 1.41 1.34 1yn5A1 LYS 43 H 0.00 0.11 0.08 -0.55 8.42 8.06 1yn5A1 LYS 43 HA 0.00 0.10 0.34 -0.75 4.32 4.00 1yn5A1 LYS 43 HB2 -0.00 0.00 0.11 -0.04 1.87 1.94 1yn5A1 LYS 43 HB3 0.00 -0.03 0.07 -0.04 1.79 1.78 1yn5A1 LYS 43 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.39 1yn5A1 LYS 43 HG3 0.00 -0.02 -0.10 -0.04 1.46 1.30 1yn5A1 LYS 43 HD2 0.00 0.05 0.03 -0.04 1.69 1.72 1yn5A1 LYS 43 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 1yn5A1 LYS 43 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1yn5A1 LYS 43 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 1yn5A1 GLU 44 H 0.00 0.06 0.03 -0.55 8.60 8.15 1yn5A1 GLU 44 HA 0.00 -0.03 0.41 -0.75 4.29 3.92 1yn5A1 GLU 44 HB2 0.00 -0.04 0.12 -0.04 2.09 2.14 1yn5A1 GLU 44 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1yn5A1 GLU 44 HG2 0.01 0.24 -0.03 -0.04 2.34 2.52 1yn5A1 GLU 44 HG3 0.00 -0.05 0.07 -0.04 2.34 2.31 1yn5A1 MET 45 H 0.01 0.03 0.19 -0.55 8.47 8.16 1yn5A1 MET 45 HA 0.02 0.21 0.56 -0.75 4.52 4.55 1yn5A1 MET 45 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 1yn5A1 MET 45 HB3 0.01 -0.03 -0.07 -0.04 2.03 1.90 1yn5A1 MET 45 HG2 0.02 -0.03 -0.07 -0.04 2.63 2.50 1yn5A1 MET 45 HG3 0.03 -0.10 -0.01 -0.04 2.56 2.43 1yn5A1 MET 45 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 1yn5A1 GLN 46 H 0.03 0.24 0.26 -0.55 8.47 8.46 1yn5A1 GLN 46 HA 0.02 0.11 0.81 -0.75 4.36 4.55 1yn5A1 GLN 46 HB2 0.03 0.00 -0.16 -0.04 2.15 1.98 1yn5A1 GLN 46 HB3 0.05 0.02 -0.03 -0.04 2.02 2.02 1yn5A1 GLN 46 HG2 0.04 0.02 -0.03 -0.04 2.40 2.39 1yn5A1 GLN 46 HG3 0.04 0.07 0.01 -0.04 2.39 2.47 1yn5A1 GLN 46 HE21 0.01 -0.04 0.04 -0.04 6.97 6.95 1yn5A1 GLN 46 HE22 0.02 0.05 0.06 -0.04 7.69 7.78 1yn5A1 ASN 47 H 0.02 0.15 0.12 -0.55 8.53 8.28 1yn5A1 ASN 47 HA 0.10 0.15 0.74 -0.75 4.76 5.00 1yn5A1 ASN 47 HB2 -0.03 0.01 0.15 -0.04 2.88 2.97 1yn5A1 ASN 47 HB3 0.12 -0.00 -0.07 -0.04 2.79 2.80 1yn5A1 ASN 47 HD21 -0.13 -0.00 -0.05 -0.04 7.03 6.80 1yn5A1 ASN 47 HD22 -0.17 0.02 0.00 -0.04 7.74 7.55 1yn5A1 VAL 48 H 0.14 0.74 0.38 -0.55 8.24 8.95 1yn5A1 VAL 48 HA 0.08 0.29 0.86 -0.75 4.13 4.61 1yn5A1 VAL 48 HB 0.06 -0.07 0.10 -0.04 2.12 2.17 1yn5A1 VAL 48 HG13 -0.01 0.03 -0.30 -0.04 0.97 0.66 1yn5A1 VAL 48 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1yn5A1 PRO 49 HA -0.55 0.18 0.74 -0.51 4.44 4.30 1yn5A1 PRO 49 HB2 -0.36 0.02 0.05 -0.04 2.28 1.95 1yn5A1 PRO 49 HB3 -0.63 -0.01 0.08 -0.04 2.02 1.42 1yn5A1 PRO 49 HG2 -0.09 -0.06 0.19 -0.04 2.03 2.02 1yn5A1 PRO 49 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 1yn5A1 PRO 49 HD2 0.02 0.34 0.36 -0.04 3.68 4.36 1yn5A1 PRO 49 HD3 0.12 0.16 0.15 -0.04 3.65 4.04 1yn5A1 TYR 50 H -0.59 0.50 0.39 -0.55 8.29 8.04 1yn5A1 TYR 50 HA -0.12 0.29 0.91 -0.75 4.56 4.89 1yn5A1 TYR 50 HB2 -0.10 0.01 0.11 -0.04 3.06 3.05 1yn5A1 TYR 50 HB3 -0.11 -0.00 -0.17 -0.04 2.98 2.66 1yn5A1 TYR 50 HD2 -0.07 0.04 -0.42 -0.04 7.15 6.66 1yn5A1 TYR 50 HE2 -0.03 0.09 -0.23 -0.04 6.85 6.64 1yn5A1 THR 51 H 0.09 0.42 0.50 -0.55 8.28 8.74 1yn5A1 THR 51 HA -0.05 0.18 1.00 -0.75 4.39 4.77 1yn5A1 THR 51 HB -0.02 0.03 0.06 -0.04 4.32 4.35 1yn5A1 THR 51 HG23 -0.09 0.02 -0.12 -0.04 1.22 0.99 1yn5A1 ILE 52 H 0.05 0.17 0.21 -0.55 8.25 8.13 1yn5A1 ILE 52 HA 0.06 0.26 1.16 -0.75 4.18 4.90 1yn5A1 ILE 52 HB 0.08 -0.06 0.10 -0.04 1.89 1.98 1yn5A1 ILE 52 HG12 0.03 0.04 -0.10 -0.04 1.49 1.42 1yn5A1 ILE 52 HG13 0.26 -0.07 -0.35 -0.04 1.21 1.01 1yn5A1 ILE 52 HG23 0.03 0.01 -0.25 -0.04 0.93 0.67 1yn5A1 ILE 52 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.68 1yn5A1 ALA 53 H 0.02 0.60 0.27 -0.55 8.40 8.75 1yn5A1 ALA 53 HA 0.02 0.61 0.98 -0.75 4.34 5.19 1yn5A1 ALA 53 HB3 0.01 -0.04 -0.04 -0.04 1.41 1.30 1yn5A1 VAL 54 H 0.01 0.72 0.17 -0.55 8.24 8.59 1yn5A1 VAL 54 HA 0.01 0.23 1.11 -0.75 4.13 4.73 1yn5A1 VAL 54 HB 0.01 0.04 0.15 -0.04 2.12 2.27 1yn5A1 VAL 54 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1yn5A1 VAL 54 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1yn5A1 ASP 55 H 0.01 0.81 0.40 -0.55 8.40 9.07 1yn5A1 ASP 55 HA 0.00 -0.02 0.43 -0.75 4.63 4.29 1yn5A1 ASP 55 HB2 0.00 0.21 -0.01 -0.04 2.71 2.88 1yn5A1 ASP 55 HB3 0.00 0.03 0.29 -0.04 2.70 2.98 1yn5A1 GLY 56 H 0.01 0.09 -0.36 -0.55 8.43 7.61 1yn5A1 GLY 56 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1yn5A1 GLY 56 HA3 0.00 0.14 0.50 -0.51 4.01 4.15 1yn5A1 ILE 57 H 0.01 0.51 -0.57 -0.55 8.25 7.65 1yn5A1 ILE 57 HA 0.01 0.05 0.52 -0.75 4.18 4.01 1yn5A1 MET 58 H 0.02 0.18 0.26 -0.55 8.47 8.38 1yn5A1 MET 58 HA 0.02 0.46 1.18 -0.75 4.52 5.42 1yn5A1 MET 58 HB2 0.00 0.00 0.08 -0.04 2.15 2.20 1yn5A1 MET 58 HB3 -0.01 -0.00 0.07 -0.04 2.03 2.05 1yn5A1 MET 58 HG2 0.01 -0.00 -0.29 -0.04 2.63 2.31 1yn5A1 MET 58 HG3 0.00 0.12 -0.11 -0.04 2.56 2.53 1yn5A1 MET 58 HE3 -0.01 0.00 -0.23 -0.04 2.10 1.83 1yn5A1 ALA 59 H 0.02 0.14 0.23 -0.55 8.40 8.24 1yn5A1 ALA 59 HA 0.06 0.05 0.41 -0.75 4.34 4.10 1yn5A1 ALA 59 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1yn5A1 PHE 60 H 0.18 0.07 0.15 -0.55 8.34 8.19 1yn5A1 PHE 60 HA -0.02 0.12 0.46 -0.75 4.62 4.43 1yn5A1 PHE 60 HB2 -0.01 0.01 0.16 -0.04 3.15 3.28 1yn5A1 PHE 60 HB3 -0.01 -0.05 0.14 -0.04 3.06 3.10 1yn5A1 PHE 60 HD2 -0.01 -0.00 0.02 -0.04 7.28 7.25 1yn5A1 PHE 60 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.34 1yn5A1 PHE 60 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 1yn5A1 ASN 61 H -0.00 -0.03 -0.15 -0.55 8.53 7.80 1yn5A1 ASN 61 HA -0.21 0.31 1.13 -0.75 4.76 5.24 1yn5A1 ASN 61 HB2 -0.10 -0.08 -0.03 -0.04 2.88 2.62 1yn5A1 ASN 61 HB3 -0.07 -0.02 0.15 -0.04 2.79 2.82 1yn5A1 ASN 61 HD21 -0.19 -0.02 0.01 -0.04 7.03 6.78 1yn5A1 ASN 61 HD22 -0.20 -0.05 -0.04 -0.04 7.74 7.41 1yn5A1 GLN 62 H -0.06 0.23 0.15 -0.55 8.47 8.25 1yn5A1 GLN 62 HA -0.22 0.08 0.48 -0.75 4.36 3.95 1yn5A1 GLN 62 HB2 -0.15 0.19 -0.53 -0.04 2.15 1.62 1yn5A1 GLN 62 HB3 -0.17 -0.09 -0.13 -0.04 2.02 1.59 1yn5A1 GLN 62 HG2 -0.50 0.07 0.13 -0.04 2.40 2.05 1yn5A1 GLN 62 HG3 -0.27 0.05 0.22 -0.04 2.39 2.35 1yn5A1 GLN 62 HE21 -0.12 -0.04 -0.03 -0.04 6.97 6.74 1yn5A1 GLN 62 HE22 -0.14 0.01 -0.01 -0.04 7.69 7.51 1yn5A1 SER 63 H -0.53 0.31 0.28 -0.55 8.46 7.97 1yn5A1 SER 63 HA -0.06 0.27 1.18 -0.75 4.49 5.12 1yn5A1 SER 63 HB2 -0.15 0.11 0.09 -0.04 3.95 3.96 1yn5A1 SER 63 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 1yn5A1 TYR 64 H 0.14 0.16 0.20 -0.55 8.29 8.24 1yn5A1 TYR 64 HA -0.07 0.27 0.96 -0.75 4.56 4.96 1yn5A1 TYR 64 HB2 -0.01 -0.03 -0.04 -0.04 3.06 2.95 1yn5A1 TYR 64 HB3 0.00 -0.05 -0.06 -0.04 2.98 2.84 1yn5A1 TYR 64 HD2 -0.05 -0.04 -0.28 -0.04 7.15 6.74 1yn5A1 TYR 64 HE2 -0.05 0.06 -0.11 -0.04 6.85 6.70 1yn5A1 LEU 65 H 0.21 0.42 0.27 -0.55 8.37 8.72 1yn5A1 LEU 65 HA 0.15 0.08 0.81 -0.75 4.35 4.63 1yn5A1 LEU 65 HB2 0.10 0.00 -0.02 -0.04 1.64 1.68 1yn5A1 LEU 65 HB3 0.24 0.15 -0.03 -0.04 1.64 1.96 1yn5A1 LEU 65 HG 0.01 0.02 -0.12 -0.04 1.64 1.51 1yn5A1 LEU 65 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 1yn5A1 LEU 65 HD23 0.04 -0.00 -0.36 -0.04 0.89 0.53 1yn5A1 ASN 66 H 0.06 0.13 0.15 -0.55 8.53 8.33 1yn5A1 ASN 66 HA 0.06 0.45 1.15 -0.75 4.76 5.66 1yn5A1 ASN 66 HB2 0.04 -0.03 0.12 -0.04 2.88 2.97 1yn5A1 ASN 66 HB3 0.03 0.01 -0.04 -0.04 2.79 2.74 1yn5A1 ASN 66 HD21 0.02 0.00 -0.11 -0.04 7.03 6.90 1yn5A1 ASN 66 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 1yn5A1 LEU 67 H 0.04 0.41 0.32 -0.55 8.37 8.60 1yn5A1 LEU 67 HA 0.03 0.16 0.84 -0.75 4.35 4.63 1yn5A1 LEU 67 HB2 0.06 0.03 0.01 -0.04 1.64 1.70 1yn5A1 LEU 67 HB3 0.07 0.03 -0.04 -0.04 1.64 1.67 1yn5A1 LEU 67 HG 0.05 -0.02 -0.45 -0.04 1.64 1.18 1yn5A1 LEU 67 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1yn5A1 LEU 67 HD23 0.05 0.04 -0.04 -0.04 0.89 0.90 1yn5A1 PRO 68 HA 0.01 0.18 0.39 -0.51 4.44 4.52 1yn5A1 PRO 68 HB2 -0.01 -0.15 0.04 -0.04 2.28 2.13 1yn5A1 PRO 68 HB3 -0.00 0.47 0.12 -0.04 2.02 2.57 1yn5A1 PRO 68 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 1yn5A1 PRO 68 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1yn5A1 PRO 68 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1yn5A1 PRO 68 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 1yn5A1 LYS 69 H 0.02 0.62 0.17 -0.55 8.42 8.67 1yn5A1 LYS 69 HA 0.03 -0.01 0.44 -0.75 4.32 4.03 1yn5A1 LYS 69 HB2 0.03 -0.12 0.06 -0.04 1.87 1.79 1yn5A1 LYS 69 HB3 0.03 0.06 -0.02 -0.04 1.79 1.82 1yn5A1 LYS 69 HG2 0.01 0.27 -0.02 -0.04 1.46 1.68 1yn5A1 LYS 69 HG3 0.01 0.00 -0.33 -0.04 1.46 1.11 1yn5A1 LYS 69 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.57 1yn5A1 LYS 69 HD3 0.01 0.02 -0.08 -0.04 1.68 1.60 1yn5A1 LYS 69 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.84 1yn5A1 LYS 69 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1yn5A1 ASP 70 H 0.03 0.03 0.11 -0.55 8.40 8.02 1yn5A1 ASP 70 HA 0.01 -0.09 0.33 -0.75 4.63 4.14 1yn5A1 ASP 70 HB2 0.00 0.28 -0.12 -0.04 2.71 2.83 1yn5A1 ASP 70 HB3 0.00 -0.03 0.19 -0.04 2.70 2.82 1yn5A1 SER 71 H 0.00 -0.01 -0.06 -0.55 8.46 7.85 1yn5A1 SER 71 HA -0.03 0.21 0.89 -0.75 4.49 4.80 1yn5A1 SER 71 HB2 -0.05 -0.03 -0.12 -0.04 3.95 3.72 1yn5A1 SER 71 HB3 -0.05 -0.06 -0.02 -0.04 3.93 3.76 1yn5A1 GLN 72 H -0.07 0.25 0.10 -0.55 8.47 8.20 1yn5A1 GLN 72 HA -0.16 0.27 0.93 -0.75 4.36 4.65 1yn5A1 GLN 72 HB2 -0.07 0.00 0.19 -0.04 2.15 2.24 1yn5A1 GLN 72 HB3 -0.09 0.00 0.03 -0.04 2.02 1.92 1yn5A1 GLN 72 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.30 1yn5A1 GLN 72 HG3 -0.05 -0.01 -0.12 -0.04 2.39 2.18 1yn5A1 GLN 72 HE21 -0.01 0.00 -0.28 -0.04 6.97 6.64 1yn5A1 GLN 72 HE22 -0.02 -0.03 -0.18 -0.04 7.69 7.42 1yn5A1 LEU 73 H -0.56 0.40 0.16 -0.55 8.37 7.82 1yn5A1 LEU 73 HA -0.25 0.18 0.79 -0.75 4.35 4.31 1yn5A1 LEU 73 HB2 -1.13 -0.01 -0.05 -0.04 1.64 0.41 1yn5A1 LEU 73 HB3 -0.28 -0.05 0.10 -0.04 1.64 1.37 1yn5A1 LEU 73 HG -0.24 -0.00 -0.13 -0.04 1.64 1.23 1yn5A1 LEU 73 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 1yn5A1 LEU 73 HD23 -0.10 0.03 -0.19 -0.04 0.89 0.58 1yn5A1 SER 74 H -0.17 0.14 0.20 -0.55 8.46 8.08 1yn5A1 SER 74 HA -0.07 0.34 0.77 -0.75 4.49 4.78 1yn5A1 SER 74 HB2 -0.04 0.17 0.08 -0.04 3.95 4.12 1yn5A1 SER 74 HB3 -0.03 -0.04 0.20 -0.04 3.93 4.02 1yn5A1 TYR 75 H 0.29 0.61 0.22 -0.55 8.29 8.85 1yn5A1 TYR 75 HA 0.41 0.07 0.41 -0.75 4.56 4.70 1yn5A1 TYR 75 HB2 0.11 0.05 0.08 -0.04 3.06 3.26 1yn5A1 TYR 75 HB3 0.14 0.03 -0.03 -0.04 2.98 3.08 1yn5A1 TYR 75 HD2 0.18 0.09 -0.16 -0.04 7.15 7.22 1yn5A1 TYR 75 HE2 0.16 0.05 -0.22 -0.04 6.85 6.81 1yn5A1 LEU 76 H 0.11 0.14 -0.20 -0.55 8.37 7.88 1yn5A1 LEU 76 HA 0.09 0.13 0.39 -0.75 4.35 4.20 1yn5A1 LEU 76 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1yn5A1 LEU 76 HB3 0.04 0.05 -0.04 -0.04 1.64 1.64 1yn5A1 LEU 76 HG -0.14 0.10 0.14 -0.04 1.64 1.70 1yn5A1 LEU 76 HD13 -0.11 -0.02 0.08 -0.04 0.93 0.84 1yn5A1 LEU 76 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 1yn5A1 ASP 77 H 0.05 0.08 -0.21 -0.55 8.40 7.78 1yn5A1 ASP 77 HA 0.03 0.09 0.43 -0.75 4.63 4.43 1yn5A1 ASP 77 HB2 0.02 0.06 0.15 -0.04 2.71 2.90 1yn5A1 ASP 77 HB3 0.01 0.06 0.02 -0.04 2.70 2.74 1yn5A1 LEU 78 H 0.13 0.43 -0.19 -0.55 8.37 8.19 1yn5A1 LEU 78 HA -0.00 0.07 0.40 -0.75 4.35 4.07 1yn5A1 LEU 78 HB2 0.24 0.03 0.02 -0.04 1.64 1.89 1yn5A1 LEU 78 HB3 0.15 0.06 0.08 -0.04 1.64 1.89 1yn5A1 LEU 78 HG -0.33 -0.01 -0.26 -0.04 1.64 1.00 1yn5A1 LEU 78 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.73 1yn5A1 LEU 78 HD23 -0.37 0.00 -0.12 -0.04 0.89 0.35 1yn5A1 GLY 79 H 0.13 0.63 -0.22 -0.55 8.43 8.42 1yn5A1 GLY 79 HA2 0.05 -0.00 0.34 -0.51 4.01 3.89 1yn5A1 GLY 79 HA3 0.17 0.11 0.28 -0.51 4.01 4.05 1yn5A1 ASN 80 H 0.03 0.30 -0.57 -0.55 8.53 7.74 1yn5A1 ASN 80 HA 0.01 0.03 0.45 -0.75 4.76 4.50 1yn5A1 ASN 80 HB2 0.02 0.11 0.13 -0.04 2.88 3.11 1yn5A1 ASN 80 HB3 0.00 0.16 0.15 -0.04 2.79 3.06 1yn5A1 ASN 80 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 1yn5A1 ASN 80 HD22 0.02 0.01 0.00 -0.04 7.74 7.72 1yn5A1 LYS 81 H -0.04 0.48 -0.07 -0.55 8.42 8.23 1yn5A1 LYS 81 HA -0.05 0.02 0.42 -0.75 4.32 3.95 1yn5A1 LYS 81 HB2 -0.07 0.09 0.21 -0.04 1.87 2.07 1yn5A1 LYS 81 HB3 -0.14 0.01 -0.04 -0.04 1.79 1.58 1yn5A1 LYS 81 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 1yn5A1 LYS 81 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 1yn5A1 LYS 81 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1yn5A1 LYS 81 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1yn5A1 LYS 81 HE2 -0.00 0.00 0.05 -0.04 2.99 3.00 1yn5A1 LYS 81 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1yn5A1 VAL 82 H -0.17 0.55 -0.23 -0.55 8.24 7.83 1yn5A1 VAL 82 HA -0.24 0.01 0.31 -0.75 4.13 3.46 1yn5A1 VAL 82 HB -0.20 0.14 0.09 -0.04 2.12 2.11 1yn5A1 VAL 82 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.66 1yn5A1 VAL 82 HG23 -0.79 0.02 -0.06 -0.04 0.95 0.08 1yn5A1 LYS 83 H -0.04 0.49 -0.24 -0.55 8.42 8.08 1yn5A1 LYS 83 HA 0.01 -0.01 0.40 -0.75 4.32 3.97 1yn5A1 LYS 83 HB2 0.00 0.11 0.17 -0.04 1.87 2.11 1yn5A1 LYS 83 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 1yn5A1 LYS 83 HG2 0.04 -0.08 -0.01 -0.04 1.46 1.37 1yn5A1 LYS 83 HG3 0.04 0.31 0.11 -0.04 1.46 1.88 1yn5A1 LYS 83 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 1yn5A1 LYS 83 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 1yn5A1 LYS 83 HE2 0.05 0.07 -0.29 -0.04 2.99 2.77 1yn5A1 LYS 83 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1yn5A1 ALA 84 H -0.03 0.57 -0.26 -0.55 8.40 8.13 1yn5A1 ALA 84 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 1yn5A1 ALA 84 HB3 -0.02 0.04 0.12 -0.04 1.41 1.52 1yn5A1 LEU 85 H -0.09 0.67 -0.05 -0.55 8.37 8.36 1yn5A1 LEU 85 HA -0.05 -0.01 0.40 -0.75 4.35 3.93 1yn5A1 LEU 85 HB2 -0.22 0.14 0.11 -0.04 1.64 1.64 1yn5A1 LEU 85 HB3 -0.22 -0.06 -0.06 -0.04 1.64 1.26 1yn5A1 LEU 85 HG -0.22 0.11 0.03 -0.04 1.64 1.52 1yn5A1 LEU 85 HD13 -0.90 -0.02 -0.11 -0.04 0.93 -0.15 1yn5A1 LEU 85 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1yn5A1 LEU 86 H -0.03 0.52 -0.25 -0.55 8.37 8.07 1yn5A1 LEU 86 HA -0.00 -0.02 0.35 -0.75 4.35 3.92 1yn5A1 LEU 86 HB2 0.03 0.15 0.15 -0.04 1.64 1.93 1yn5A1 LEU 86 HB3 0.03 -0.05 -0.05 -0.04 1.64 1.53 1yn5A1 LEU 86 HG -0.02 0.09 -0.02 -0.04 1.64 1.65 1yn5A1 LEU 86 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1yn5A1 LEU 86 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 1yn5A1 TYR 87 H 0.14 0.61 -0.07 -0.55 8.29 8.41 1yn5A1 TYR 87 HA -0.00 -0.03 0.36 -0.75 4.56 4.13 1yn5A1 TYR 87 HB2 -0.01 0.07 0.13 -0.04 3.06 3.21 1yn5A1 TYR 87 HB3 -0.01 0.02 0.18 -0.04 2.98 3.13 1yn5A1 TYR 87 HD2 -0.00 0.06 -0.22 -0.04 7.15 6.95 1yn5A1 TYR 87 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 1yn5A1 ASP 88 H 0.14 0.74 0.06 -0.55 8.40 8.79 1yn5A1 ASP 88 HA -0.02 -0.01 0.39 -0.75 4.63 4.23 1yn5A1 ASP 88 HB2 0.03 0.08 0.17 -0.04 2.71 2.95 1yn5A1 ASP 88 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.61 1yn5A1 GLU 89 H -0.01 0.72 -0.01 -0.55 8.60 8.75 1yn5A1 GLU 89 HA -0.01 0.12 0.73 -0.75 4.29 4.37 1yn5A1 GLU 89 HB2 0.02 0.17 0.10 -0.04 2.09 2.33 1yn5A1 GLU 89 HB3 0.03 -0.07 -0.01 -0.04 1.99 1.90 1yn5A1 GLU 89 HG2 0.04 -0.01 0.00 -0.04 2.34 2.34 1yn5A1 GLU 89 HG3 0.04 -0.03 0.00 -0.04 2.34 2.32 1yn5A1 ARG 90 H -0.04 0.51 -0.02 -0.55 8.46 8.35 1yn5A1 ARG 90 HA -0.04 0.24 1.09 -0.75 4.34 4.88 1yn5A1 ARG 90 HB2 -0.01 0.05 0.10 -0.04 1.90 1.99 1yn5A1 ARG 90 HB3 -0.01 -0.06 0.09 -0.04 1.80 1.78 1yn5A1 ARG 90 HG2 0.01 -0.06 -0.25 -0.04 1.67 1.33 1yn5A1 ARG 90 HG3 0.01 -0.07 -0.12 -0.04 1.67 1.45 1yn5A1 ARG 90 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1yn5A1 ARG 90 HD3 -0.01 0.27 -0.05 -0.04 3.22 3.39 1yn5A1 GLY 91 H -0.19 0.60 0.05 -0.55 8.43 8.34 1yn5A1 GLY 91 HA2 -0.48 0.09 0.34 -0.51 4.01 3.44 1yn5A1 GLY 91 HA3 -0.17 0.01 0.39 -0.51 4.01 3.73 1yn5A1 VAL 92 H -0.04 0.31 -0.37 -0.55 8.24 7.60 1yn5A1 VAL 92 HA 0.03 0.04 0.49 -0.75 4.13 3.93 1yn5A1 VAL 92 HB 0.04 -0.06 -0.19 -0.04 2.12 1.87 1yn5A1 VAL 92 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 1yn5A1 VAL 92 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 1yn5A1 THR 93 H 0.07 0.12 0.17 -0.55 8.28 8.09 1yn5A1 THR 93 HA 0.18 0.27 0.66 -0.75 4.39 4.74 1yn5A1 PRO 94 HA 0.03 0.12 0.46 -0.51 4.44 4.54 1yn5A1 PRO 94 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1yn5A1 PRO 94 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1yn5A1 PRO 94 HG2 -0.03 0.07 0.08 -0.04 2.03 2.11 1yn5A1 PRO 94 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1yn5A1 PRO 94 HD2 0.01 0.11 0.22 -0.04 3.68 3.97 1yn5A1 PRO 94 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1yn5A1 GLU 95 H 0.03 0.13 -0.30 -0.55 8.60 7.91 1yn5A1 GLU 95 HA 0.02 0.15 0.40 -0.75 4.29 4.10 1yn5A1 GLU 95 HB2 0.02 0.04 0.04 -0.04 2.09 2.15 1yn5A1 GLU 95 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1yn5A1 GLU 95 HG2 0.02 0.02 -0.19 -0.04 2.34 2.15 1yn5A1 GLU 95 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1yn5A1 LYS 96 H 0.03 0.29 -0.42 -0.55 8.42 7.78 1yn5A1 LYS 96 HA 0.02 0.16 0.58 -0.75 4.32 4.33 1yn5A1 LYS 96 HB2 0.03 -0.08 0.10 -0.04 1.87 1.89 1yn5A1 LYS 96 HB3 0.03 0.12 0.06 -0.04 1.79 1.96 1yn5A1 LYS 96 HG2 0.02 0.01 -0.06 -0.04 1.46 1.38 1yn5A1 LYS 96 HG3 0.02 -0.01 -0.18 -0.04 1.46 1.25 1yn5A1 LYS 96 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1yn5A1 LYS 96 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1yn5A1 LYS 96 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 1yn5A1 LYS 96 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.85 1yn5A1 ILE 97 H 0.03 0.30 -0.13 -0.55 8.25 7.90 1yn5A1 ILE 97 HA 0.02 -0.00 0.27 -0.75 4.18 3.71 1yn5A1 ILE 97 HB 0.03 0.08 0.13 -0.04 1.89 2.08 1yn5A1 ILE 97 HG12 0.03 -0.07 -0.07 -0.04 1.49 1.34 1yn5A1 ILE 97 HG13 0.04 0.06 -0.10 -0.04 1.21 1.17 1yn5A1 ILE 97 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.67 1yn5A1 ILE 97 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1yn5A1 ARG 98 H 0.02 0.43 -0.10 -0.55 8.46 8.25 1yn5A1 ARG 98 HA 0.01 0.08 0.46 -0.75 4.34 4.14 1yn5A1 ARG 98 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1yn5A1 ARG 98 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1yn5A1 ARG 98 HG2 0.01 0.01 0.05 -0.04 1.67 1.71 1yn5A1 ARG 98 HG3 0.01 0.18 0.06 -0.04 1.67 1.88 1yn5A1 ARG 98 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1yn5A1 ARG 98 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 1yn5A1 ASN 99 H 0.01 0.20 -0.35 -0.55 8.53 7.84 1yn5A1 ASN 99 HA 0.01 0.08 0.50 -0.75 4.76 4.60 1yn5A1 ASN 99 HB2 0.01 0.03 0.06 -0.04 2.88 2.94 1yn5A1 ASN 99 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 1yn5A1 ASN 99 HD21 0.01 -0.11 0.05 -0.04 7.03 6.94 1yn5A1 ASN 99 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 1yn5A1 ALA 100 H 0.01 0.04 -0.74 -0.55 8.40 7.16 1yn5A1 ALA 100 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 1yn5A1 ALA 100 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1yn5A1 LYS 101 H 0.01 0.41 0.43 -0.55 8.42 8.71 1yn5A1 LYS 101 HA 0.00 0.04 0.50 -0.75 4.32 4.12 1yn5A1 LYS 101 HB2 0.00 -0.06 -0.04 -0.04 1.87 1.73 1yn5A1 LYS 101 HB3 0.00 0.10 0.08 -0.04 1.79 1.93 1yn5A1 LYS 101 HG2 0.00 -0.10 -0.07 -0.04 1.46 1.25 1yn5A1 LYS 101 HG3 -0.00 0.00 -0.23 -0.04 1.46 1.18 1yn5A1 LYS 101 HD2 0.00 0.07 0.09 -0.04 1.69 1.80 1yn5A1 LYS 101 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1yn5A1 LYS 101 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1yn5A1 LYS 101 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1yn5A1 SER 102 H 0.00 0.35 0.12 -0.55 8.46 8.39 1yn5A1 SER 102 HA -0.00 0.14 0.47 -0.75 4.49 4.34 1yn5A1 SER 102 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 1yn5A1 SER 102 HB3 -0.00 0.16 -0.13 -0.04 3.93 3.92 1yn5A1 ALA 103 H -0.00 0.24 0.16 -0.55 8.40 8.26 1yn5A1 ALA 103 HA 0.01 0.15 0.93 -0.75 4.34 4.68 1yn5A1 ALA 103 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1yn5A1 VAL 104 H 0.02 0.54 0.29 -0.55 8.24 8.55 1yn5A1 VAL 104 HA -0.04 0.12 0.89 -0.75 4.13 4.35 1yn5A1 VAL 104 HB -0.03 -0.06 -0.46 -0.04 2.12 1.53 1yn5A1 VAL 104 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 1yn5A1 VAL 104 HG23 -0.10 -0.02 -0.18 -0.04 0.95 0.61 1yn5A1 TYR 105 H -0.21 0.59 0.36 -0.55 8.29 8.48 1yn5A1 TYR 105 HA -0.04 0.24 0.96 -0.75 4.56 4.96 1yn5A1 TYR 105 HB2 -0.06 0.02 -0.04 -0.04 3.06 2.94 1yn5A1 TYR 105 HB3 -0.04 -0.01 -0.09 -0.04 2.98 2.79 1yn5A1 TYR 105 HD2 -0.06 0.02 -0.27 -0.04 7.15 6.80 1yn5A1 TYR 105 HE2 -0.03 -0.00 -0.10 -0.04 6.85 6.67 1yn5A1 THR 106 H 0.06 0.83 0.35 -0.55 8.28 8.98 1yn5A1 THR 106 HA -0.07 0.18 1.18 -0.75 4.39 4.92 1yn5A1 THR 106 HB -0.02 0.00 0.16 -0.04 4.32 4.41 1yn5A1 THR 106 HG23 -0.05 0.00 -0.25 -0.04 1.22 0.88 1yn5A1 ILE 107 H -0.12 0.75 0.41 -0.55 8.25 8.75 1yn5A1 ILE 107 HA -0.24 0.24 0.89 -0.75 4.18 4.31 1yn5A1 ILE 107 HB -0.43 -0.05 0.18 -0.04 1.89 1.55 1yn5A1 ILE 107 HG12 -0.13 0.03 -0.09 -0.04 1.49 1.26 1yn5A1 ILE 107 HG13 0.05 0.02 -0.04 -0.04 1.21 1.19 1yn5A1 ILE 107 HG23 -1.42 -0.01 -0.26 -0.04 0.93 -0.80 1yn5A1 ILE 107 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 1yn5A1 THR 108 H -0.32 0.68 0.39 -0.55 8.28 8.48 1yn5A1 THR 108 HA -0.24 0.31 1.09 -0.75 4.39 4.79 1yn5A1 THR 108 HB -0.12 -0.11 0.18 -0.04 4.32 4.23 1yn5A1 THR 108 HG23 -0.02 0.09 -0.09 -0.04 1.22 1.16 1yn5A1 TRP 109 H -0.16 0.48 0.13 -0.55 7.97 7.87 1yn5A1 TRP 109 HA 0.01 0.24 0.72 -0.75 4.62 4.83 1yn5A1 TRP 109 HB2 0.02 -0.14 0.01 -0.04 3.23 3.08 1yn5A1 TRP 109 HB3 0.02 -0.01 0.18 -0.04 3.23 3.39 1yn5A1 TRP 109 HD1 0.01 -0.02 -0.38 -0.04 7.22 6.80 1yn5A1 TRP 109 HE1 0.02 0.00 -0.25 -0.04 10.20 9.94 1yn5A1 TRP 109 HE3 0.03 0.20 -0.32 -0.04 7.59 7.46 1yn5A1 TRP 109 HZ2 0.11 0.00 -0.10 -0.04 7.44 7.41 1yn5A1 TRP 109 HZ3 0.04 0.02 -0.17 -0.04 7.13 6.97 1yn5A1 TRP 109 HH2 -0.08 -0.04 -0.11 -0.04 7.19 6.91 1yn5A1 LYS 110 H 0.30 0.46 0.23 -0.55 8.42 8.85 1yn5A1 LYS 110 HA 0.09 0.13 0.38 -0.75 4.32 4.17 1yn5A1 LYS 110 HB2 0.13 -0.07 0.13 -0.04 1.87 2.02 1yn5A1 LYS 110 HB3 0.08 -0.01 0.03 -0.04 1.79 1.85 1yn5A1 LYS 110 HG2 0.08 0.01 -0.11 -0.04 1.46 1.40 1yn5A1 LYS 110 HG3 0.13 0.06 -0.26 -0.04 1.46 1.35 1yn5A1 LYS 110 HD2 0.07 -0.09 0.04 -0.04 1.69 1.68 1yn5A1 LYS 110 HD3 0.06 -0.07 0.02 -0.04 1.68 1.66 1yn5A1 LYS 110 HE2 0.09 0.74 0.18 -0.04 2.99 3.95 1yn5A1 LYS 110 HE3 0.06 -0.16 0.07 -0.04 2.99 2.92 1yn5A1 ASP 111 H 0.18 0.03 -0.17 -0.55 8.40 7.90 1yn5A1 ASP 111 HA 0.07 0.16 0.43 -0.75 4.63 4.53 1yn5A1 ASP 111 HB2 0.05 0.04 0.15 -0.04 2.71 2.91 1yn5A1 ASP 111 HB3 0.06 0.00 0.09 -0.04 2.70 2.81 1yn5A1 GLY 112 H 0.12 0.44 -0.79 -0.55 8.43 7.66 1yn5A1 GLY 112 HA2 0.06 0.06 0.28 -0.51 4.01 3.89 1yn5A1 GLY 112 HA3 0.06 0.12 0.61 -0.51 4.01 4.29 1yn5A1 SER 113 H 0.17 -0.05 -0.45 -0.55 8.46 7.59 1yn5A1 SER 113 HA 0.11 0.12 0.46 -0.75 4.49 4.43 1yn5A1 SER 113 HB2 0.17 0.03 0.09 -0.04 3.95 4.20 1yn5A1 SER 113 HB3 0.11 0.05 0.04 -0.04 3.93 4.08 1yn5A1 LYS 114 H 0.14 0.16 0.20 -0.55 8.42 8.37 1yn5A1 LYS 114 HA 0.01 0.36 1.19 -0.75 4.32 5.12 1yn5A1 LYS 114 HB2 0.03 -0.06 0.01 -0.04 1.87 1.81 1yn5A1 LYS 114 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 1yn5A1 LYS 114 HG2 -0.04 0.02 -0.14 -0.04 1.46 1.25 1yn5A1 LYS 114 HG3 0.02 0.10 -0.51 -0.04 1.46 1.03 1yn5A1 LYS 114 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.56 1yn5A1 LYS 114 HD3 -0.01 -0.05 -0.10 -0.04 1.68 1.48 1yn5A1 LYS 114 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1yn5A1 LYS 114 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1yn5A1 LYS 115 H -0.05 0.61 0.33 -0.55 8.42 8.75 1yn5A1 LYS 115 HA 0.09 0.15 0.88 -0.75 4.32 4.68 1yn5A1 LYS 115 HB2 0.45 0.03 -0.08 -0.04 1.87 2.23 1yn5A1 LYS 115 HB3 0.19 -0.04 0.09 -0.04 1.79 1.99 1yn5A1 LYS 115 HG2 0.02 -0.02 -0.38 -0.04 1.46 1.04 1yn5A1 LYS 115 HG3 0.06 0.04 0.02 -0.04 1.46 1.53 1yn5A1 LYS 115 HD2 0.27 0.00 -0.05 -0.04 1.69 1.87 1yn5A1 LYS 115 HD3 0.38 -0.05 -0.09 -0.04 1.68 1.89 1yn5A1 LYS 115 HE2 -0.23 -0.02 -0.10 -0.04 2.99 2.60 1yn5A1 LYS 115 HE3 -0.08 0.06 -0.04 -0.04 2.99 2.89 1yn5A1 GLU 116 H -0.02 0.21 0.15 -0.55 8.60 8.39 1yn5A1 GLU 116 HA -0.11 0.16 1.02 -0.75 4.29 4.61 1yn5A1 GLU 116 HB2 -0.04 0.01 -0.01 -0.04 2.09 2.00 1yn5A1 GLU 116 HB3 -0.05 0.00 0.13 -0.04 1.99 2.03 1yn5A1 GLU 116 HG2 -0.09 -0.04 -0.38 -0.04 2.34 1.80 1yn5A1 GLU 116 HG3 -0.09 0.01 -0.13 -0.04 2.34 2.09 1yn5A1 VAL 117 H -0.37 0.71 0.36 -0.55 8.24 8.39 1yn5A1 VAL 117 HA -0.23 0.16 1.02 -0.75 4.13 4.32 1yn5A1 VAL 117 HB -1.43 0.07 0.18 -0.04 2.12 0.90 1yn5A1 VAL 117 HG13 -0.32 -0.01 -0.22 -0.04 0.97 0.38 1yn5A1 VAL 117 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.52 1yn5A1 ASP 118 H -0.13 0.21 0.14 -0.55 8.40 8.07 1yn5A1 ASP 118 HA -0.08 0.15 0.70 -0.75 4.63 4.65 1yn5A1 ASP 118 HB2 -0.06 0.04 0.11 -0.04 2.71 2.76 1yn5A1 ASP 118 HB3 -0.06 0.04 0.18 -0.04 2.70 2.83 1yn5A1 LEU 119 H -0.02 0.60 0.29 -0.55 8.37 8.69 1yn5A1 LEU 119 HA 0.02 0.13 0.46 -0.75 4.35 4.22 1yn5A1 LEU 119 HB2 0.04 -0.01 -0.14 -0.04 1.64 1.49 1yn5A1 LEU 119 HB3 0.05 -0.00 -0.01 -0.04 1.64 1.64 1yn5A1 LEU 119 HG 0.08 0.05 -0.14 -0.04 1.64 1.59 1yn5A1 LEU 119 HD13 0.14 -0.01 -0.20 -0.04 0.93 0.81 1yn5A1 LEU 119 HD23 0.23 0.01 -0.09 -0.04 0.89 0.99 1yn5A1 LYS 120 H -0.01 0.12 -0.10 -0.55 8.42 7.88 1yn5A1 LYS 120 HA 0.01 0.14 0.47 -0.75 4.32 4.18 1yn5A1 LYS 120 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1yn5A1 LYS 120 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 1yn5A1 LYS 120 HG2 0.01 0.27 0.01 -0.04 1.46 1.70 1yn5A1 LYS 120 HG3 0.00 -0.24 0.11 -0.04 1.46 1.29 1yn5A1 LYS 120 HD2 0.00 -0.07 -0.27 -0.04 1.69 1.31 1yn5A1 LYS 120 HD3 -0.00 -0.08 -0.00 -0.04 1.68 1.56 1yn5A1 LYS 120 HE2 0.00 -0.15 0.05 -0.04 2.99 2.85 1yn5A1 LYS 120 HE3 0.01 0.26 0.05 -0.04 2.99 3.27 1yn5A1 LYS 121 H -0.01 0.15 -0.82 -0.55 8.42 7.19 1yn5A1 LYS 121 HA 0.00 0.22 0.80 -0.75 4.32 4.60 1yn5A1 LYS 121 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 1yn5A1 LYS 121 HB3 -0.01 -0.00 0.10 -0.04 1.79 1.84 1yn5A1 LYS 121 HG2 -0.00 0.09 -0.05 -0.04 1.46 1.46 1yn5A1 LYS 121 HG3 -0.01 -0.09 -0.35 -0.04 1.46 0.97 1yn5A1 LYS 121 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1yn5A1 LYS 121 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1yn5A1 LYS 121 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1yn5A1 LYS 121 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1yn5A1 ASP 122 H 0.02 0.19 -0.31 -0.55 8.40 7.75 1yn5A1 ASP 122 HA 0.03 0.04 0.51 -0.75 4.63 4.45 1yn5A1 ASP 122 HB2 0.03 0.09 0.08 -0.04 2.71 2.87 1yn5A1 ASP 122 HB3 0.03 -0.04 -0.07 -0.04 2.70 2.58 1yn5A1 SER 123 H 0.04 0.20 0.10 -0.55 8.46 8.26 1yn5A1 SER 123 HA 0.06 -0.02 0.39 -0.75 4.49 4.18 1yn5A1 SER 123 HB2 0.05 0.01 -0.09 -0.04 3.95 3.87 1yn5A1 SER 123 HB3 0.04 0.03 0.12 -0.04 3.93 4.08 1yn5A1 TYR 124 H 0.18 0.11 0.11 -0.55 8.29 8.14 1yn5A1 TYR 124 HA 0.04 -0.01 0.41 -0.75 4.56 4.24 1yn5A1 TYR 124 HB2 0.02 0.00 0.12 -0.04 3.06 3.16 1yn5A1 TYR 124 HB3 0.02 0.01 0.09 -0.04 2.98 3.06 1yn5A1 TYR 124 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.95 1yn5A1 TYR 124 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 1yn5A1 THR 125 H -0.78 0.25 0.28 -0.55 8.28 7.48 1yn5A1 THR 125 HA -0.15 0.16 0.74 -0.75 4.39 4.38 1yn5A1 THR 125 HB -0.08 0.23 -0.14 -0.04 4.32 4.29 1yn5A1 THR 125 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.07 1yn5A1 ALA 126 H -0.09 0.15 0.19 -0.55 8.40 8.11 1yn5A1 ALA 126 HA -0.16 0.20 0.91 -0.75 4.34 4.54 1yn5A1 ALA 126 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1yn5A1 ASN 127 H 0.00 -0.04 0.06 -0.55 8.53 8.01 1yn5A1 ASN 127 HA 0.08 0.07 0.42 -0.75 4.76 4.57 1yn5A1 ASN 127 HB2 0.13 -0.06 0.08 -0.04 2.88 2.99 1yn5A1 ASN 127 HB3 0.19 0.12 0.02 -0.04 2.79 3.09 1yn5A1 ASN 127 HD21 -0.02 0.05 0.05 -0.04 7.03 7.06 1yn5A1 ASN 127 HD22 -0.08 0.02 0.04 -0.04 7.74 7.68 1yn5A1 LEU 128 H 0.10 0.16 0.25 -0.55 8.37 8.33 1yn5A1 LEU 128 HA -0.06 0.21 1.03 -0.75 4.35 4.78 1yn5A1 LEU 128 HB2 -0.04 -0.08 -0.05 -0.04 1.64 1.44 1yn5A1 LEU 128 HB3 -0.16 0.09 -0.19 -0.04 1.64 1.34 1yn5A1 LEU 128 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 1yn5A1 LEU 128 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1yn5A1 LEU 128 HD23 -0.04 -0.01 -0.29 -0.04 0.89 0.52 1yn5A1 PHE 129 H -0.75 0.56 0.26 -0.55 8.34 7.86 1yn5A1 PHE 129 HA 0.03 0.18 0.83 -0.75 4.62 4.90 1yn5A1 PHE 129 HB2 0.22 -0.01 0.01 -0.04 3.15 3.33 1yn5A1 PHE 129 HB3 -0.04 0.03 -0.16 -0.04 3.06 2.84 1yn5A1 PHE 129 HD2 -0.72 0.03 -0.44 -0.04 7.28 6.11 1yn5A1 PHE 129 HE2 -0.19 0.03 -0.36 -0.04 7.38 6.81 1yn5A1 PHE 129 HZ -0.12 0.02 -0.16 -0.04 7.32 7.02 1yn5A1 ASP 130 H 0.19 0.16 0.12 -0.55 8.40 8.32 1yn5A1 ASP 130 HA 0.02 0.25 0.77 -0.75 4.63 4.92 1yn5A1 ASP 130 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 1yn5A1 ASP 130 HB3 0.09 -0.08 0.16 -0.04 2.70 2.83 1yn5A1 SER 131 H 0.03 0.77 0.41 -0.55 8.46 9.12 1yn5A1 SER 131 HA 0.26 0.03 0.32 -0.75 4.49 4.35 1yn5A1 SER 131 HB2 0.05 -0.18 0.08 -0.04 3.95 3.87 1yn5A1 SER 131 HB3 0.07 0.15 0.04 -0.04 3.93 4.16 1yn5A1 ASN 132 H 0.09 0.04 -0.16 -0.55 8.53 7.95 1yn5A1 ASN 132 HA 0.08 0.17 0.47 -0.75 4.76 4.73 1yn5A1 ASN 132 HB2 0.06 -0.01 0.01 -0.04 2.88 2.90 1yn5A1 ASN 132 HB3 0.06 0.07 0.11 -0.04 2.79 2.99 1yn5A1 ASN 132 HD21 0.02 0.01 0.11 -0.04 7.03 7.13 1yn5A1 ASN 132 HD22 0.03 0.05 0.04 -0.04 7.74 7.81 1yn5A1 SER 133 H 0.22 0.43 -0.44 -0.55 8.46 8.12 1yn5A1 SER 133 HA 0.20 0.09 0.60 -0.75 4.49 4.63 1yn5A1 SER 133 HB2 0.38 0.18 0.10 -0.04 3.95 4.58 1yn5A1 SER 133 HB3 0.38 -0.11 0.11 -0.04 3.93 4.27 1yn5A1 ILE 134 H 0.24 0.34 -0.26 -0.55 8.25 8.02 1yn5A1 ILE 134 HA -0.03 -0.02 0.50 -0.75 4.18 3.88 1yn5A1 ILE 134 HB 0.10 0.20 0.09 -0.04 1.89 2.23 1yn5A1 ILE 134 HG12 0.25 -0.03 -0.10 -0.04 1.49 1.57 1yn5A1 ILE 134 HG13 0.07 -0.02 -0.10 -0.04 1.21 1.12 1yn5A1 ILE 134 HG23 -0.07 -0.00 -0.33 -0.04 0.93 0.49 1yn5A1 ILE 134 HD13 -0.57 -0.01 -0.13 -0.04 0.88 0.12 1yn5A1 LYS 135 H -0.13 0.37 0.35 -0.55 8.42 8.45 1yn5A1 LYS 135 HA 0.02 0.20 1.02 -0.75 4.32 4.81 1yn5A1 LYS 135 HB2 0.04 -0.12 -0.39 -0.04 1.87 1.36 1yn5A1 LYS 135 HB3 -0.04 0.23 -0.07 -0.04 1.79 1.87 1yn5A1 LYS 135 HG2 -0.02 -0.03 -0.30 -0.04 1.46 1.07 1yn5A1 LYS 135 HG3 0.01 -0.03 0.01 -0.04 1.46 1.42 1yn5A1 LYS 135 HD2 0.03 0.02 -0.02 -0.04 1.69 1.69 1yn5A1 LYS 135 HD3 0.00 0.01 -0.09 -0.04 1.68 1.57 1yn5A1 LYS 135 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1yn5A1 LYS 135 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1yn5A1 GLN 136 H -0.15 0.34 0.38 -0.55 8.47 8.50 1yn5A1 GLN 136 HA -0.07 0.31 0.71 -0.75 4.36 4.56 1yn5A1 GLN 136 HB2 -0.06 0.07 -0.21 -0.04 2.15 1.91 1yn5A1 GLN 136 HB3 -0.08 -0.09 -0.05 -0.04 2.02 1.77 1yn5A1 GLN 136 HG2 -0.06 -0.07 -0.21 -0.04 2.40 2.02 1yn5A1 GLN 136 HG3 -0.08 0.21 -0.05 -0.04 2.39 2.42 1yn5A1 GLN 136 HE21 -0.07 -0.01 -0.12 -0.04 6.97 6.74 1yn5A1 GLN 136 HE22 -0.06 -0.03 -0.20 -0.04 7.69 7.36 1yn5A1 ILE 137 H -0.04 0.62 0.32 -0.55 8.25 8.60 1yn5A1 ILE 137 HA -0.08 0.24 1.04 -0.75 4.18 4.63 1yn5A1 ILE 137 HB -0.01 0.04 0.11 -0.04 1.89 1.99 1yn5A1 ILE 137 HG12 -0.18 -0.02 -0.14 -0.04 1.49 1.10 1yn5A1 ILE 137 HG13 -0.13 -0.05 -0.51 -0.04 1.21 0.48 1yn5A1 ILE 137 HG23 -0.14 -0.03 -0.23 -0.04 0.93 0.50 1yn5A1 ILE 137 HD13 -0.15 0.00 -0.16 -0.04 0.88 0.54 1yn5A1 ASP 138 H -0.01 0.69 0.29 -0.55 8.40 8.82 1yn5A1 ASP 138 HA 0.02 0.08 1.06 -0.75 4.63 5.04 1yn5A1 ASP 138 HB2 -0.01 -0.02 0.18 -0.04 2.71 2.82 1yn5A1 ASP 138 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.66 1yn5A1 ILE 139 H 0.05 0.81 0.38 -0.55 8.25 8.93 1yn5A1 ILE 139 HA 0.08 0.09 0.99 -0.75 4.18 4.59 1yn5A1 ILE 139 HB 0.02 0.02 0.30 -0.04 1.89 2.18 1yn5A1 ILE 139 HG12 -0.04 -0.04 -0.08 -0.04 1.49 1.29 1yn5A1 ILE 139 HG13 -0.02 -0.01 -0.10 -0.04 1.21 1.04 1yn5A1 ILE 139 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 1yn5A1 ILE 139 HD13 -0.20 0.01 -0.06 -0.04 0.88 0.59 1yn5A1 ASN 140 H 0.04 0.77 0.39 -0.55 8.53 9.19 1yn5A1 ASN 140 HA 0.02 0.26 1.16 -0.75 4.76 5.44 1yn5A1 ASN 140 HB2 0.01 -0.00 -0.27 -0.04 2.88 2.58 1yn5A1 ASN 140 HB3 0.01 -0.04 0.03 -0.04 2.79 2.74 1yn5A1 ASN 140 HD21 0.00 -0.03 -0.12 -0.04 7.03 6.85 1yn5A1 ASN 140 HD22 0.00 0.01 -0.12 -0.04 7.74 7.59 1yn5A1 VAL 141 H 0.01 0.81 0.43 -0.55 8.24 8.95 1yn5A1 VAL 141 HA 0.01 0.27 1.18 -0.75 4.13 4.84 1yn5A1 VAL 141 HB 0.02 -0.02 0.16 -0.04 2.12 2.24 1yn5A1 VAL 141 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 1yn5A1 VAL 141 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.80 1yn5A1 LYS 142 H 0.01 0.77 0.31 -0.55 8.42 8.96 1yn5A1 LYS 142 HA 0.01 -0.02 0.98 -0.75 4.32 4.53 1yn5A1 LYS 142 HB2 0.00 0.03 0.15 -0.04 1.87 2.01 1yn5A1 LYS 142 HB3 0.00 0.01 0.02 -0.04 1.79 1.78 1yn5A1 LYS 142 HG2 0.00 -0.03 -0.14 -0.04 1.46 1.25 1yn5A1 LYS 142 HG3 0.00 0.02 -0.32 -0.04 1.46 1.11 1yn5A1 LYS 142 HD2 -0.00 0.03 -0.09 -0.04 1.69 1.59 1yn5A1 LYS 142 HD3 0.00 0.01 -0.06 -0.04 1.68 1.58 1yn5A1 LYS 142 HE2 0.00 -0.03 -0.12 -0.04 2.99 2.80 1yn5A1 LYS 142 HE3 -0.00 0.01 -0.15 -0.04 2.99 2.81 1yn5A1 THR 143 H 0.01 0.13 0.11 -0.55 8.28 7.98 1yn5A1 THR 143 HA 0.01 0.12 0.50 -0.75 4.39 4.26 1yn5A1 THR 143 HB 0.01 -0.06 0.16 -0.04 4.32 4.38 1yn5A1 THR 143 HG23 0.01 0.05 -0.18 -0.04 1.22 1.06 1yn5A1 LYS 144 H 0.00 0.05 -0.00 -0.55 8.42 7.92 1yn5A1 LYS 144 HA 0.00 0.04 0.18 -0.75 4.32 3.79 1yn5A1 LYS 144 HB2 0.00 0.18 -0.15 -0.04 1.87 1.86 1yn5A1 LYS 144 HB3 0.00 0.04 0.05 -0.04 1.79 1.84 1yn5A1 LYS 144 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 1yn5A1 LYS 144 HG3 0.00 -0.16 -0.28 -0.04 1.46 0.99 1yn5A1 LYS 144 HD2 0.00 0.06 -0.07 -0.04 1.69 1.64 1yn5A1 LYS 144 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1yn5A1 LYS 144 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1yn5A1 LYS 144 HE3 0.00 -0.07 -0.07 -0.04 2.99 2.81