============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 8 1.000 17.237 18.948 75.432 -99.200 -91.000 TRP 32 1.040 33.094 12.403 85.534 -99.200 -91.000 TRP6 32 1.020 31.280 13.913 85.707 -99.200 -91.000 PHE 36 1.000 25.970 11.846 88.959 -99.200 -91.000 TYR 38 0.840 22.507 3.035 86.571 -99.200 -91.000 HIS 67 0.900 0.257 7.637 79.305 -99.200 -91.000 TYR 69 0.840 9.928 13.769 81.621 -99.200 -91.000 TYR 80 0.840 14.825 15.041 86.665 -99.200 -91.000 HIS 83 0.900 9.178 3.248 75.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2va0A1 SER 49 HA -0.19 -0.06 0.21 -0.75 4.49 3.69 2va0A1 SER 49 HB2 -0.01 0.03 0.03 -0.04 3.95 3.97 2va0A1 SER 49 HB3 -0.03 0.04 0.00 -0.04 3.93 3.91 2va0A1 PRO 50 HA -0.08 0.10 0.66 -0.51 4.44 4.61 2va0A1 PRO 50 HB2 -0.12 0.02 0.04 -0.04 2.28 2.18 2va0A1 PRO 50 HB3 -0.06 0.05 0.08 -0.04 2.02 2.06 2va0A1 PRO 50 HG2 -0.05 0.04 0.11 -0.04 2.03 2.08 2va0A1 PRO 50 HG3 -0.04 0.05 0.10 -0.04 2.03 2.09 2va0A1 PRO 50 HD2 -0.04 0.18 0.23 -0.04 3.68 4.00 2va0A1 PRO 50 HD3 -0.04 0.10 0.05 -0.04 3.65 3.72 2va0A1 ALA 51 H -0.12 0.29 -0.04 -0.55 8.40 7.98 2va0A1 ALA 51 HA -0.10 0.14 0.34 -0.75 4.34 3.97 2va0A1 ALA 51 HB3 0.02 0.03 -0.13 -0.04 1.41 1.29 2va0A1 LYS 52 H -0.43 0.12 -0.32 -0.55 8.42 7.23 2va0A1 LYS 52 HA -0.44 0.08 0.39 -0.75 4.32 3.60 2va0A1 LYS 52 HB2 -1.01 0.01 0.05 -0.04 1.87 0.88 2va0A1 LYS 52 HB3 -0.30 0.12 0.06 -0.04 1.79 1.62 2va0A1 LYS 52 HG2 -0.08 0.00 -0.15 -0.04 1.46 1.19 2va0A1 LYS 52 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.36 2va0A1 LYS 52 HD2 0.17 0.00 -0.03 -0.04 1.69 1.80 2va0A1 LYS 52 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2va0A1 LYS 52 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2va0A1 LYS 52 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2va0A1 ARG 53 H -0.15 0.42 -0.29 -0.55 8.46 7.89 2va0A1 ARG 53 HA -0.10 0.03 0.45 -0.75 4.34 3.97 2va0A1 ARG 53 HB2 -0.10 0.12 0.20 -0.04 1.90 2.08 2va0A1 ARG 53 HB3 -0.09 -0.01 -0.00 -0.04 1.80 1.66 2va0A1 ARG 53 HG2 -0.28 -0.03 0.04 -0.04 1.67 1.36 2va0A1 ARG 53 HG3 -0.19 -0.01 0.01 -0.04 1.67 1.44 2va0A1 ARG 53 HD2 -0.11 -0.01 0.01 -0.04 3.22 3.06 2va0A1 ARG 53 HD3 -0.15 -0.02 -0.00 -0.04 3.22 3.00 2va0A1 LEU 54 H -0.06 0.39 -0.40 -0.55 8.37 7.75 2va0A1 LEU 54 HA 0.01 0.04 0.55 -0.75 4.35 4.20 2va0A1 LEU 54 HB2 -0.03 0.05 0.08 -0.04 1.64 1.69 2va0A1 LEU 54 HB3 -0.01 0.14 0.12 -0.04 1.64 1.85 2va0A1 LEU 54 HG 0.00 -0.02 -0.18 -0.04 1.64 1.40 2va0A1 LEU 54 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.84 2va0A1 LEU 54 HD23 0.00 0.02 -0.06 -0.04 0.89 0.82 2va0A1 LEU 55 H 0.01 0.53 -0.12 -0.55 8.37 8.25 2va0A1 LEU 55 HA 0.06 0.01 0.32 -0.75 4.35 3.99 2va0A1 LEU 55 HB2 0.10 0.03 0.06 -0.04 1.64 1.80 2va0A1 LEU 55 HB3 0.09 0.13 0.13 -0.04 1.64 1.94 2va0A1 LEU 55 HG 0.12 -0.03 -0.35 -0.04 1.64 1.34 2va0A1 LEU 55 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.89 2va0A1 LEU 55 HD23 0.33 -0.01 -0.21 -0.04 0.89 0.96 2va0A1 PHE 56 H 0.18 0.58 -0.18 -0.55 8.34 8.36 2va0A1 PHE 56 HA -0.02 -0.00 0.35 -0.75 4.62 4.20 2va0A1 PHE 56 HB2 -0.05 0.07 0.10 -0.04 3.15 3.23 2va0A1 PHE 56 HB3 -0.04 0.13 0.13 -0.04 3.06 3.24 2va0A1 PHE 56 HD2 -0.04 0.03 -0.16 -0.04 7.28 7.07 2va0A1 PHE 56 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.26 2va0A1 PHE 56 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.22 2va0A1 GLN 57 H 0.19 0.47 -0.28 -0.55 8.47 8.30 2va0A1 GLN 57 HA 0.16 0.01 0.24 -0.75 4.36 4.02 2va0A1 GLN 57 HB2 0.14 0.11 0.14 -0.04 2.15 2.50 2va0A1 GLN 57 HB3 0.07 0.05 0.08 -0.04 2.02 2.17 2va0A1 GLN 57 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.40 2va0A1 GLN 57 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.36 2va0A1 GLN 57 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.98 2va0A1 GLN 57 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 2va0A1 MET 58 H 0.05 0.66 -0.13 -0.55 8.47 8.50 2va0A1 MET 58 HA -0.00 0.00 0.33 -0.75 4.52 4.10 2va0A1 MET 58 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 2va0A1 MET 58 HB3 0.02 0.06 0.04 -0.04 2.03 2.11 2va0A1 MET 58 HG2 -0.00 -0.02 -0.10 -0.04 2.63 2.47 2va0A1 MET 58 HG3 -0.01 -0.09 -0.02 -0.04 2.56 2.40 2va0A1 MET 58 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 2va0A1 VAL 59 H -0.01 0.71 -0.11 -0.55 8.24 8.28 2va0A1 VAL 59 HA -0.03 -0.02 0.43 -0.75 4.13 3.76 2va0A1 VAL 59 HB -0.08 0.10 0.09 -0.04 2.12 2.19 2va0A1 VAL 59 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 2va0A1 VAL 59 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2va0A1 GLY 60 H -0.13 0.62 -0.12 -0.55 8.43 8.25 2va0A1 GLY 60 HA2 -0.13 -0.03 0.37 -0.51 4.01 3.71 2va0A1 GLY 60 HA3 -0.12 0.05 0.28 -0.51 4.01 3.70 2va0A1 ASN 61 H -0.03 0.43 -0.35 -0.55 8.53 8.04 2va0A1 ASN 61 HA -0.02 0.05 0.59 -0.75 4.76 4.63 2va0A1 ASN 61 HB2 -0.01 -0.04 0.04 -0.04 2.88 2.83 2va0A1 ASN 61 HB3 -0.01 0.12 0.15 -0.04 2.79 3.00 2va0A1 ASN 61 HD21 -0.02 -0.08 -0.14 -0.04 7.03 6.75 2va0A1 ASN 61 HD22 -0.02 0.05 -0.07 -0.04 7.74 7.66 2va0A1 ALA 62 H -0.03 0.68 0.02 -0.55 8.40 8.53 2va0A1 ALA 62 HA -0.02 -0.06 0.14 -0.75 4.34 3.64 2va0A1 ALA 62 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 2va0A1 ILE 63 H -0.04 0.52 -0.33 -0.55 8.25 7.86 2va0A1 ILE 63 HA -0.03 0.00 0.25 -0.75 4.18 3.65 2va0A1 ILE 63 HB -0.05 0.07 0.07 -0.04 1.89 1.94 2va0A1 ILE 63 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2va0A1 ILE 63 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.19 2va0A1 ILE 63 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.78 2va0A1 ILE 63 HD13 -0.03 -0.00 0.04 -0.04 0.88 0.85 2va0A1 ASN 64 H -0.03 0.41 -0.43 -0.55 8.53 7.93 2va0A1 ASN 64 HA -0.02 0.14 0.84 -0.75 4.76 4.96 2va0A1 ASN 64 HB2 -0.02 0.13 0.11 -0.04 2.88 3.06 2va0A1 ASN 64 HB3 -0.01 -0.08 0.23 -0.04 2.79 2.88 2va0A1 ASN 64 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2va0A1 ASN 64 HD22 -0.02 0.08 0.03 -0.04 7.74 7.79 2va0A1 ARG 65 H -0.02 0.58 -0.24 -0.55 8.46 8.22 2va0A1 ARG 65 HA -0.01 0.08 0.86 -0.75 4.34 4.52 2va0A1 ARG 65 HB2 -0.02 0.11 0.01 -0.04 1.90 1.95 2va0A1 ARG 65 HB3 -0.01 -0.16 -0.01 -0.04 1.80 1.58 2va0A1 ARG 65 HG2 -0.01 0.07 -0.15 -0.04 1.67 1.53 2va0A1 ARG 65 HG3 -0.02 0.15 -0.45 -0.04 1.67 1.31 2va0A1 ARG 65 HD2 -0.01 0.04 -0.13 -0.04 3.22 3.08 2va0A1 ARG 65 HD3 -0.01 -0.02 -0.20 -0.04 3.22 2.95 2va0A1 ASN 66 H -0.01 0.08 0.15 -0.55 8.53 8.20 2va0A1 ASN 66 HA -0.01 0.11 0.88 -0.75 4.76 4.98 2va0A1 ASN 66 HB2 -0.01 -0.05 0.22 -0.04 2.88 3.00 2va0A1 ASN 66 HB3 -0.01 0.14 0.05 -0.04 2.79 2.93 2va0A1 ASN 66 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 2va0A1 ASN 66 HD22 -0.01 0.11 0.03 -0.04 7.74 7.82 2va0A1 THR 67 H -0.01 0.17 0.16 -0.55 8.28 8.05 2va0A1 THR 67 HA -0.01 0.16 0.31 -0.75 4.39 4.09 2va0A1 THR 67 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 2va0A1 THR 67 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.14 2va0A1 GLN 68 H -0.01 0.07 -0.07 -0.55 8.47 7.91 2va0A1 GLN 68 HA -0.01 0.15 0.25 -0.75 4.36 3.99 2va0A1 GLN 68 HB2 -0.01 0.05 0.08 -0.04 2.15 2.24 2va0A1 GLN 68 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 2va0A1 GLN 68 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.39 2va0A1 GLN 68 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.18 2va0A1 GLN 68 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 2va0A1 GLN 68 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2va0A1 GLN 69 H -0.01 -0.01 -0.21 -0.55 8.47 7.69 2va0A1 GLN 69 HA -0.01 0.09 0.41 -0.75 4.36 4.10 2va0A1 GLN 69 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 2va0A1 GLN 69 HB3 -0.01 0.10 0.02 -0.04 2.02 2.09 2va0A1 GLN 69 HG2 -0.01 0.08 0.04 -0.04 2.40 2.47 2va0A1 GLN 69 HG3 -0.01 -0.11 0.06 -0.04 2.39 2.29 2va0A1 GLN 69 HE21 -0.01 0.08 0.04 -0.04 6.97 7.03 2va0A1 GLN 69 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2va0A1 LEU 70 H -0.01 0.49 -0.26 -0.55 8.37 8.04 2va0A1 LEU 70 HA -0.02 0.06 0.46 -0.75 4.35 4.11 2va0A1 LEU 70 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.64 2va0A1 LEU 70 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 2va0A1 LEU 70 HG -0.01 -0.03 -0.17 -0.04 1.64 1.38 2va0A1 LEU 70 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2va0A1 LEU 70 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 2va0A1 THR 71 H -0.01 0.46 -0.19 -0.55 8.28 7.99 2va0A1 THR 71 HA -0.01 0.01 0.48 -0.75 4.39 4.11 2va0A1 THR 71 HB -0.01 0.11 0.19 -0.04 4.32 4.57 2va0A1 THR 71 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 2va0A1 GLN 72 H -0.01 0.44 -0.07 -0.55 8.47 8.29 2va0A1 GLN 72 HA -0.01 0.06 0.44 -0.75 4.36 4.10 2va0A1 GLN 72 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 2va0A1 GLN 72 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2va0A1 GLN 72 HG2 -0.01 0.07 0.20 -0.04 2.40 2.62 2va0A1 GLN 72 HG3 -0.01 0.02 -0.07 -0.04 2.39 2.29 2va0A1 GLN 72 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2va0A1 GLN 72 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2va0A1 ASP 73 H -0.02 0.49 -0.18 -0.55 8.40 8.15 2va0A1 ASP 73 HA -0.02 0.06 0.49 -0.75 4.63 4.41 2va0A1 ASP 73 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.70 2va0A1 ASP 73 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.69 2va0A1 LEU 74 H -0.03 0.41 -0.32 -0.55 8.37 7.89 2va0A1 LEU 74 HA -0.05 0.03 0.46 -0.75 4.35 4.03 2va0A1 LEU 74 HB2 -0.03 0.10 0.13 -0.04 1.64 1.79 2va0A1 LEU 74 HB3 -0.03 0.10 0.10 -0.04 1.64 1.77 2va0A1 LEU 74 HG -0.07 0.04 -0.06 -0.04 1.64 1.50 2va0A1 LEU 74 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 2va0A1 LEU 74 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.78 2va0A1 ARG 75 H -0.03 0.44 -0.17 -0.55 8.46 8.15 2va0A1 ARG 75 HA -0.04 0.02 0.48 -0.75 4.34 4.05 2va0A1 ARG 75 HB2 -0.02 0.04 0.12 -0.04 1.90 2.01 2va0A1 ARG 75 HB3 -0.02 0.08 0.11 -0.04 1.80 1.92 2va0A1 ARG 75 HG2 -0.02 -0.00 -0.06 -0.04 1.67 1.55 2va0A1 ARG 75 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 2va0A1 ARG 75 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2va0A1 ARG 75 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2va0A1 ALA 76 H -0.03 0.36 -0.29 -0.55 8.40 7.89 2va0A1 ALA 76 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 2va0A1 ALA 76 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2va0A1 MET 77 H -0.06 0.29 -0.59 -0.55 8.47 7.56 2va0A1 MET 77 HA -0.07 0.03 0.55 -0.75 4.52 4.28 2va0A1 MET 77 HB2 -0.12 0.16 0.06 -0.04 2.15 2.21 2va0A1 MET 77 HB3 -0.18 -0.08 0.01 -0.04 2.03 1.74 2va0A1 MET 77 HG2 -0.08 -0.08 -0.01 -0.04 2.63 2.42 2va0A1 MET 77 HG3 -0.06 0.26 0.04 -0.04 2.56 2.75 2va0A1 MET 77 HE3 -0.15 -0.02 -0.10 -0.04 2.10 1.79 2va0A1 PRO 78 HA -0.02 0.13 0.53 -0.51 4.44 4.57 2va0A1 PRO 78 HB2 0.11 -0.13 0.04 -0.04 2.28 2.25 2va0A1 PRO 78 HB3 0.12 0.09 0.13 -0.04 2.02 2.32 2va0A1 PRO 78 HG2 -0.50 -0.07 0.10 -0.04 2.03 1.52 2va0A1 PRO 78 HG3 0.10 0.07 0.09 -0.04 2.03 2.26 2va0A1 PRO 78 HD2 -0.18 0.08 0.21 -0.04 3.68 3.74 2va0A1 PRO 78 HD3 -0.04 0.21 0.22 -0.04 3.65 4.00 2va0A1 ASN 79 H 0.00 0.18 0.20 -0.55 8.53 8.37 2va0A1 ASN 79 HA -0.10 0.15 0.30 -0.75 4.76 4.36 2va0A1 ASN 79 HB2 0.04 -0.04 0.18 -0.04 2.88 3.02 2va0A1 ASN 79 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 2va0A1 ASN 79 HD21 -0.00 0.03 0.04 -0.04 7.03 7.05 2va0A1 ASN 79 HD22 0.01 -0.02 0.03 -0.04 7.74 7.71 2va0A1 TRP 80 H 0.18 0.06 -0.22 -0.55 7.97 7.44 2va0A1 TRP 80 HA -0.10 0.09 0.36 -0.75 4.62 4.22 2va0A1 TRP 80 HB2 -0.01 0.04 0.08 -0.04 3.23 3.29 2va0A1 TRP 80 HB3 -0.02 -0.03 0.08 -0.04 3.23 3.23 2va0A1 TRP 80 HD1 0.00 -0.05 -0.01 -0.04 7.22 7.12 2va0A1 TRP 80 HE1 0.02 0.02 -0.01 -0.04 10.20 10.19 2va0A1 TRP 80 HE3 0.15 0.00 -0.16 -0.04 7.59 7.54 2va0A1 TRP 80 HZ2 0.04 0.01 -0.03 -0.04 7.44 7.42 2va0A1 TRP 80 HZ3 0.26 -0.01 -0.05 -0.04 7.13 7.29 2va0A1 TRP 80 HH2 0.07 -0.00 -0.04 -0.04 7.19 7.18 2va0A1 SER 81 H -1.00 0.37 -0.29 -0.55 8.46 6.99 2va0A1 SER 81 HA -0.72 0.15 0.77 -0.75 4.49 3.94 2va0A1 SER 81 HB2 -0.78 -0.02 0.06 -0.04 3.95 3.16 2va0A1 SER 81 HB3 -1.76 -0.09 0.04 -0.04 3.93 2.08 2va0A1 LEU 82 H -0.35 0.34 -0.10 -0.55 8.37 7.71 2va0A1 LEU 82 HA -0.26 0.07 0.55 -0.75 4.35 3.96 2va0A1 LEU 82 HB2 -0.19 0.05 0.11 -0.04 1.64 1.58 2va0A1 LEU 82 HB3 -0.21 -0.02 -0.02 -0.04 1.64 1.35 2va0A1 LEU 82 HG -0.18 0.00 -0.15 -0.04 1.64 1.27 2va0A1 LEU 82 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.76 2va0A1 LEU 82 HD23 -0.16 0.05 0.05 -0.04 0.89 0.78 2va0A1 ARG 83 H -0.33 0.29 -0.27 -0.55 8.46 7.60 2va0A1 ARG 83 HA -0.22 0.04 0.31 -0.75 4.34 3.71 2va0A1 ARG 83 HB2 -0.43 0.00 0.03 -0.04 1.90 1.46 2va0A1 ARG 83 HB3 -0.18 -0.04 0.10 -0.04 1.80 1.64 2va0A1 ARG 83 HG2 -0.17 -0.06 0.05 -0.04 1.67 1.45 2va0A1 ARG 83 HG3 -0.38 0.08 -0.03 -0.04 1.67 1.30 2va0A1 ARG 83 HD2 -0.12 -0.05 0.11 -0.04 3.22 3.11 2va0A1 ARG 83 HD3 -1.01 0.02 -0.01 -0.04 3.22 2.19 2va0A1 PHE 84 H -0.25 0.25 -0.95 -0.55 8.34 6.83 2va0A1 PHE 84 HA 0.01 0.18 0.91 -0.75 4.62 4.97 2va0A1 PHE 84 HB2 -0.11 0.14 0.06 -0.04 3.15 3.20 2va0A1 PHE 84 HB3 -0.01 -0.08 0.21 -0.04 3.06 3.13 2va0A1 PHE 84 HD2 -0.02 0.08 -0.01 -0.04 7.28 7.30 2va0A1 PHE 84 HE2 0.25 -0.03 -0.09 -0.04 7.38 7.47 2va0A1 PHE 84 HZ 0.15 -0.09 -0.02 -0.04 7.32 7.32 2va0A1 VAL 85 H -0.26 0.58 0.09 -0.55 8.24 8.11 2va0A1 VAL 85 HA 0.01 0.23 1.16 -0.75 4.13 4.78 2va0A1 VAL 85 HB -0.14 -0.03 0.05 -0.04 2.12 1.96 2va0A1 VAL 85 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2va0A1 VAL 85 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 2va0A1 TYR 86 H 0.12 0.83 0.42 -0.55 8.29 9.11 2va0A1 TYR 86 HA -0.00 0.09 0.78 -0.75 4.56 4.68 2va0A1 TYR 86 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 2va0A1 TYR 86 HB3 0.01 -0.09 -0.00 -0.04 2.98 2.86 2va0A1 TYR 86 HD2 0.01 -0.08 -0.13 -0.04 7.15 6.91 2va0A1 TYR 86 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 2va0A1 ILE 87 H 0.10 0.11 0.13 -0.55 8.25 8.03 2va0A1 ILE 87 HA 0.05 0.32 0.91 -0.75 4.18 4.71 2va0A1 ILE 87 HB 0.02 -0.13 0.16 -0.04 1.89 1.90 2va0A1 ILE 87 HG12 0.02 0.12 -0.22 -0.04 1.49 1.37 2va0A1 ILE 87 HG13 -0.01 -0.01 -0.24 -0.04 1.21 0.91 2va0A1 ILE 87 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 2va0A1 ILE 87 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.74 2va0A1 VAL 88 H 0.05 0.80 0.20 -0.55 8.24 8.74 2va0A1 VAL 88 HA 0.04 0.17 0.45 -0.75 4.13 4.03 2va0A1 VAL 88 HB 0.04 0.07 0.09 -0.04 2.12 2.28 2va0A1 VAL 88 HG13 0.02 0.01 -0.32 -0.04 0.97 0.63 2va0A1 VAL 88 HG23 0.03 -0.02 -0.26 -0.04 0.95 0.66 2va0A1 ASP 89 H 0.02 0.66 0.27 -0.55 8.40 8.80 2va0A1 ASP 89 HA 0.00 0.24 0.66 -0.75 4.63 4.78 2va0A1 ASP 89 HB2 0.00 -0.07 0.21 -0.04 2.71 2.81 2va0A1 ASP 89 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 2va0A1 ARG 90 H 0.01 0.19 0.22 -0.55 8.46 8.32 2va0A1 ARG 90 HA 0.03 0.16 0.47 -0.75 4.34 4.25 2va0A1 ARG 90 HB2 0.02 0.04 0.13 -0.04 1.90 2.05 2va0A1 ARG 90 HB3 0.02 0.04 0.19 -0.04 1.80 2.01 2va0A1 ARG 90 HG2 0.01 -0.07 0.17 -0.04 1.67 1.73 2va0A1 ARG 90 HG3 0.01 0.02 -0.06 -0.04 1.67 1.59 2va0A1 ARG 90 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 2va0A1 ARG 90 HD3 0.01 0.04 0.03 -0.04 3.22 3.25 2va0A1 ASN 91 H 0.01 -0.01 -0.40 -0.55 8.53 7.58 2va0A1 ASN 91 HA 0.01 0.24 0.78 -0.75 4.76 5.04 2va0A1 ASN 91 HB2 0.00 -0.07 -0.00 -0.04 2.88 2.77 2va0A1 ASN 91 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 2va0A1 ASN 91 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 2va0A1 ASN 91 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 2va0A1 ASN 92 H 0.01 0.46 -0.34 -0.55 8.53 8.11 2va0A1 ASN 92 HA 0.01 0.07 0.18 -0.75 4.76 4.26 2va0A1 ASN 92 HB2 -0.00 0.17 -0.05 -0.04 2.88 2.96 2va0A1 ASN 92 HB3 -0.01 -0.05 0.13 -0.04 2.79 2.83 2va0A1 ASN 92 HD21 0.01 0.02 -0.12 -0.04 7.03 6.90 2va0A1 ASN 92 HD22 0.00 0.01 -0.22 -0.04 7.74 7.49 2va0A1 GLN 93 H 0.01 -0.05 -0.28 -0.55 8.47 7.60 2va0A1 GLN 93 HA 0.00 0.23 0.89 -0.75 4.36 4.73 2va0A1 GLN 93 HB2 0.01 -0.13 -0.06 -0.04 2.15 1.93 2va0A1 GLN 93 HB3 0.01 0.12 -0.14 -0.04 2.02 1.97 2va0A1 GLN 93 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 2va0A1 GLN 93 HG3 0.00 0.08 -0.13 -0.04 2.39 2.30 2va0A1 GLN 93 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2va0A1 GLN 93 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 2va0A1 ASP 94 H 0.02 0.27 0.10 -0.55 8.40 8.24 2va0A1 ASP 94 HA 0.07 0.21 0.51 -0.75 4.63 4.67 2va0A1 ASP 94 HB2 0.12 0.13 0.04 -0.04 2.71 2.96 2va0A1 ASP 94 HB3 0.08 -0.02 0.12 -0.04 2.70 2.84 2va0A1 LEU 95 H 0.04 0.39 0.32 -0.55 8.37 8.58 2va0A1 LEU 95 HA 0.01 0.06 0.35 -0.75 4.35 4.02 2va0A1 LEU 95 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 2va0A1 LEU 95 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 2va0A1 LEU 95 HG 0.01 0.17 0.01 -0.04 1.64 1.80 2va0A1 LEU 95 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2va0A1 LEU 95 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2va0A1 LEU 96 H 0.03 0.02 -0.27 -0.55 8.37 7.60 2va0A1 LEU 96 HA 0.00 0.23 0.85 -0.75 4.35 4.68 2va0A1 LEU 96 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 2va0A1 LEU 96 HB3 -0.00 0.04 0.14 -0.04 1.64 1.78 2va0A1 LEU 96 HG -0.02 -0.09 -0.08 -0.04 1.64 1.42 2va0A1 LEU 96 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 2va0A1 LEU 96 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2va0A1 LYS 97 H 0.02 0.60 -0.42 -0.55 8.42 8.08 2va0A1 LYS 97 HA 0.02 0.04 0.28 -0.75 4.32 3.91 2va0A1 LYS 97 HB2 0.01 0.10 0.08 -0.04 1.87 2.02 2va0A1 LYS 97 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 2va0A1 LYS 97 HG2 0.01 -0.01 -0.48 -0.04 1.46 0.94 2va0A1 LYS 97 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.29 2va0A1 LYS 97 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2va0A1 LYS 97 HD3 0.01 0.12 -0.09 -0.04 1.68 1.68 2va0A1 LYS 97 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2va0A1 LYS 97 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2va0A1 ARG 98 H 0.06 -0.12 -0.39 -0.55 8.46 7.47 2va0A1 ARG 98 HA 0.04 0.17 0.62 -0.75 4.34 4.42 2va0A1 ARG 98 HB2 0.22 -0.13 -0.03 -0.04 1.90 1.91 2va0A1 ARG 98 HB3 0.17 0.15 -0.01 -0.04 1.80 2.07 2va0A1 ARG 98 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 2va0A1 ARG 98 HG3 0.04 -0.03 -0.13 -0.04 1.67 1.52 2va0A1 ARG 98 HD2 0.07 0.05 -0.04 -0.04 3.22 3.27 2va0A1 ARG 98 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 2va0A1 PRO 99 HA -0.02 0.04 0.46 -0.51 4.44 4.41 2va0A1 PRO 99 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.18 2va0A1 PRO 99 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2va0A1 PRO 99 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2va0A1 PRO 99 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2va0A1 PRO 99 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 2va0A1 PRO 99 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2va0A1 LEU 100 H -0.08 0.10 0.14 -0.55 8.37 7.98 2va0A1 LEU 100 HA -0.45 0.16 0.48 -0.75 4.35 3.79 2va0A1 LEU 100 HB2 -0.11 -0.05 0.12 -0.04 1.64 1.56 2va0A1 LEU 100 HB3 -0.20 -0.00 -0.06 -0.04 1.64 1.34 2va0A1 LEU 100 HG -0.08 0.02 0.06 -0.04 1.64 1.60 2va0A1 LEU 100 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.75 2va0A1 LEU 100 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 2va0A1 PRO 101 HA -0.07 0.09 0.35 -0.51 4.44 4.30 2va0A1 PRO 101 HB2 -0.05 0.03 -0.09 -0.04 2.28 2.14 2va0A1 PRO 101 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2va0A1 PRO 101 HG2 0.00 0.07 0.01 -0.04 2.03 2.08 2va0A1 PRO 101 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2va0A1 PRO 101 HD2 -0.80 -0.01 0.11 -0.04 3.68 2.93 2va0A1 PRO 101 HD3 -0.94 0.26 0.23 -0.04 3.65 3.17 2va0A1 PRO 102 HA -0.04 0.00 0.32 -0.51 4.44 4.21 2va0A1 PRO 102 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 2va0A1 PRO 102 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2va0A1 PRO 102 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 2va0A1 PRO 102 HG3 -0.01 0.04 0.07 -0.04 2.03 2.10 2va0A1 PRO 102 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 2va0A1 PRO 102 HD3 -0.02 0.14 0.19 -0.04 3.65 3.92 2va0A1 GLY 103 H -0.03 0.07 0.06 -0.55 8.43 7.98 2va0A1 GLY 103 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.79 2va0A1 GLY 103 HA3 -0.02 0.33 0.78 -0.51 4.01 4.60 2va0A1 ILE 104 H -0.06 0.56 -0.40 -0.55 8.25 7.81 2va0A1 ILE 104 HA -0.02 0.08 0.36 -0.75 4.18 3.85 2va0A1 ILE 104 HB -0.12 0.08 -0.01 -0.04 1.89 1.80 2va0A1 ILE 104 HG12 -0.16 0.17 -0.08 -0.04 1.49 1.38 2va0A1 ILE 104 HG13 -0.41 -0.02 -0.04 -0.04 1.21 0.69 2va0A1 ILE 104 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.60 2va0A1 ILE 104 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 2va0A1 MET 105 H -0.05 0.12 -0.24 -0.55 8.47 7.76 2va0A1 MET 105 HA -0.02 0.13 0.44 -0.75 4.52 4.31 2va0A1 MET 105 HB2 -0.03 -0.04 -0.00 -0.04 2.15 2.04 2va0A1 MET 105 HB3 -0.02 0.06 0.09 -0.04 2.03 2.11 2va0A1 MET 105 HG2 -0.05 -0.05 -0.12 -0.04 2.63 2.37 2va0A1 MET 105 HG3 -0.04 0.05 -0.02 -0.04 2.56 2.51 2va0A1 MET 105 HE3 -0.02 0.01 -0.17 -0.04 2.10 1.88 2va0A1 VAL 106 H -0.03 0.19 -0.54 -0.55 8.24 7.31 2va0A1 VAL 106 HA -0.02 0.16 0.76 -0.75 4.13 4.27 2va0A1 VAL 106 HB -0.03 0.10 0.07 -0.04 2.12 2.22 2va0A1 VAL 106 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 2va0A1 VAL 106 HG23 -0.02 -0.05 -0.04 -0.04 0.95 0.79 2va0A1 LEU 107 H -0.03 0.36 -0.11 -0.55 8.37 8.05 2va0A1 LEU 107 HA -0.04 0.07 0.31 -0.75 4.35 3.94 2va0A1 LEU 107 HB2 -0.05 -0.05 -0.05 -0.04 1.64 1.45 2va0A1 LEU 107 HB3 -0.02 0.10 0.06 -0.04 1.64 1.74 2va0A1 LEU 107 HG -0.03 0.01 -0.32 -0.04 1.64 1.26 2va0A1 LEU 107 HD13 -0.11 0.01 -0.30 -0.04 0.93 0.49 2va0A1 LEU 107 HD23 -0.03 -0.01 -0.36 -0.04 0.89 0.44 2va0A1 ALA 108 H -0.01 0.52 0.05 -0.55 8.40 8.42 2va0A1 ALA 108 HA 0.02 -0.00 0.14 -0.75 4.34 3.74 2va0A1 ALA 108 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 2va0A1 PRO 109 HA 0.00 0.05 0.34 -0.51 4.44 4.32 2va0A1 PRO 109 HB2 -0.01 0.06 -0.13 -0.04 2.28 2.15 2va0A1 PRO 109 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2va0A1 PRO 109 HG2 -0.01 0.13 -0.03 -0.04 2.03 2.08 2va0A1 PRO 109 HG3 -0.01 -0.03 -0.01 -0.04 2.03 1.94 2va0A1 PRO 109 HD2 -0.01 0.10 -0.70 -0.04 3.68 3.02 2va0A1 PRO 109 HD3 -0.01 -0.01 -0.04 -0.04 3.65 3.55 2va0A1 ARG 110 H -0.01 0.40 -0.60 -0.55 8.46 7.70 2va0A1 ARG 110 HA -0.02 0.02 0.49 -0.75 4.34 4.08 2va0A1 ARG 110 HB2 -0.03 0.20 -0.01 -0.04 1.90 2.02 2va0A1 ARG 110 HB3 -0.04 -0.08 -0.03 -0.04 1.80 1.61 2va0A1 ARG 110 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.46 2va0A1 ARG 110 HG3 -0.03 0.15 -0.03 -0.04 1.67 1.71 2va0A1 ARG 110 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 2va0A1 ARG 110 HD3 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2va0A1 LEU 111 H 0.01 0.43 -0.17 -0.55 8.37 8.09 2va0A1 LEU 111 HA 0.02 0.17 0.46 -0.75 4.35 4.25 2va0A1 LEU 111 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 2va0A1 LEU 111 HB3 0.10 -0.06 -0.08 -0.04 1.64 1.56 2va0A1 LEU 111 HG -0.00 0.15 -0.15 -0.04 1.64 1.60 2va0A1 LEU 111 HD13 0.04 -0.05 -0.23 -0.04 0.93 0.64 2va0A1 LEU 111 HD23 -0.02 0.06 -0.31 -0.04 0.89 0.58 2va0A1 THR 112 H -0.03 0.55 0.08 -0.55 8.28 8.32 2va0A1 THR 112 HA -0.32 0.14 0.68 -0.75 4.39 4.14 2va0A1 THR 112 HB 0.01 0.13 -0.03 -0.04 4.32 4.40 2va0A1 THR 112 HG23 -0.08 -0.16 -0.02 -0.04 1.22 0.92 2va0A1 ALA 113 H -0.36 0.16 0.08 -0.55 8.40 7.73 2va0A1 ALA 113 HA -0.17 0.12 0.47 -0.75 4.34 4.01 2va0A1 ALA 113 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 2va0A1 LYS 114 H -0.14 0.03 -0.15 -0.55 8.42 7.60 2va0A1 LYS 114 HA -0.22 0.12 0.51 -0.75 4.32 3.98 2va0A1 LYS 114 HB2 -0.17 -0.01 0.04 -0.04 1.87 1.69 2va0A1 LYS 114 HB3 -0.50 0.03 0.02 -0.04 1.79 1.30 2va0A1 LYS 114 HG2 -0.11 0.03 -0.01 -0.04 1.46 1.33 2va0A1 LYS 114 HG3 -0.09 -0.06 -0.00 -0.04 1.46 1.27 2va0A1 LYS 114 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.64 2va0A1 LYS 114 HD3 -0.05 0.00 0.00 -0.04 1.68 1.60 2va0A1 LYS 114 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2va0A1 LYS 114 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2va0A1 HIS 115 H -0.08 0.00 -0.50 -0.55 8.41 7.29 2va0A1 HIS 115 HA 0.02 0.14 0.76 -0.75 4.63 4.79 2va0A1 HIS 115 HB2 -0.02 0.05 0.16 -0.04 3.26 3.41 2va0A1 HIS 115 HB3 0.00 0.04 0.13 -0.04 3.20 3.33 2va0A1 HIS 115 HD2 0.01 0.00 0.06 -0.04 6.97 7.00 2va0A1 HIS 115 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.61 2va0A1 PRO 116 HA 0.07 0.03 0.57 -0.51 4.44 4.60 2va0A1 PRO 116 HB2 0.14 -0.03 0.06 -0.04 2.28 2.41 2va0A1 PRO 116 HB3 0.14 0.12 0.17 -0.04 2.02 2.40 2va0A1 PRO 116 HG2 0.09 -0.05 0.08 -0.04 2.03 2.12 2va0A1 PRO 116 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2va0A1 PRO 116 HD2 0.06 0.06 0.12 -0.04 3.68 3.89 2va0A1 PRO 116 HD3 -0.02 0.24 -0.37 -0.04 3.65 3.46 2va0A1 TYR 117 H 0.20 0.13 -0.11 -0.55 8.29 7.95 2va0A1 TYR 117 HA 0.07 0.42 1.16 -0.75 4.56 5.46 2va0A1 TYR 117 HB2 0.06 -0.01 0.00 -0.04 3.06 3.07 2va0A1 TYR 117 HB3 0.06 -0.05 0.09 -0.04 2.98 3.03 2va0A1 TYR 117 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 2va0A1 TYR 117 HE2 0.13 -0.06 -0.07 -0.04 6.85 6.82 2va0A1 ASP 118 H -0.62 0.53 0.36 -0.55 8.40 8.13 2va0A1 ASP 118 HA -0.43 0.04 0.40 -0.75 4.63 3.89 2va0A1 ASP 118 HB2 -0.11 0.17 -0.21 -0.04 2.71 2.52 2va0A1 ASP 118 HB3 -0.15 -0.01 -0.14 -0.04 2.70 2.36 2va0A1 LYS 119 H -0.21 0.26 0.22 -0.55 8.42 8.13 2va0A1 LYS 119 HA -0.32 0.34 1.06 -0.75 4.32 4.65 2va0A1 LYS 119 HB2 -0.12 -0.01 -0.03 -0.04 1.87 1.66 2va0A1 LYS 119 HB3 -0.10 -0.04 0.11 -0.04 1.79 1.72 2va0A1 LYS 119 HG2 -0.25 -0.03 -0.29 -0.04 1.46 0.84 2va0A1 LYS 119 HG3 -0.81 0.05 -0.03 -0.04 1.46 0.63 2va0A1 LYS 119 HD2 0.15 -0.01 -0.04 -0.04 1.69 1.75 2va0A1 LYS 119 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2va0A1 LYS 119 HE2 -0.04 -0.02 -0.08 -0.04 2.99 2.82 2va0A1 LYS 119 HE3 -0.17 -0.00 -0.08 -0.04 2.99 2.70 2va0A1 VAL 120 H -0.24 0.66 0.37 -0.55 8.24 8.47 2va0A1 VAL 120 HA -0.11 0.18 0.91 -0.75 4.13 4.36 2va0A1 VAL 120 HB -0.07 0.07 -0.15 -0.04 2.12 1.93 2va0A1 VAL 120 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 2va0A1 VAL 120 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.69 2va0A1 GLN 121 H -0.07 0.18 0.18 -0.55 8.47 8.21 2va0A1 GLN 121 HA -0.06 0.31 0.92 -0.75 4.36 4.78 2va0A1 GLN 121 HB2 -0.04 -0.01 0.19 -0.04 2.15 2.26 2va0A1 GLN 121 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.87 2va0A1 GLN 121 HG2 -0.06 -0.02 -0.04 -0.04 2.40 2.24 2va0A1 GLN 121 HG3 -0.03 0.01 0.01 -0.04 2.39 2.34 2va0A1 GLN 121 HE21 -0.00 -0.00 -0.11 -0.04 6.97 6.82 2va0A1 GLN 121 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.54 2va0A1 ASP 122 H -0.02 0.82 0.26 -0.55 8.40 8.91 2va0A1 ASP 122 HA -0.02 0.05 0.74 -0.75 4.63 4.65 2va0A1 ASP 122 HB2 -0.03 0.03 -0.33 -0.04 2.71 2.35 2va0A1 ASP 122 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 2va0A1 ARG 123 H -0.00 0.14 0.10 -0.55 8.46 8.14 2va0A1 ARG 123 HA 0.00 0.00 0.33 -0.75 4.34 3.92 2va0A1 ARG 123 HB2 0.01 0.17 -0.24 -0.04 1.90 1.80 2va0A1 ARG 123 HB3 0.01 0.04 0.12 -0.04 1.80 1.93 2va0A1 ARG 123 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 2va0A1 ARG 123 HG3 -0.00 -0.10 -0.05 -0.04 1.67 1.47 2va0A1 ARG 123 HD2 -0.00 0.04 -0.18 -0.04 3.22 3.03 2va0A1 ARG 123 HD3 0.01 0.05 -0.05 -0.04 3.22 3.18 2va0A1 ASN 124 H 0.01 -0.01 -0.12 -0.55 8.53 7.86 2va0A1 ASN 124 HA 0.01 -0.05 0.21 -0.75 4.76 4.18 2va0A1 ASN 124 HB2 0.02 0.16 0.00 -0.04 2.88 3.02 2va0A1 ASN 124 HB3 0.02 0.00 0.20 -0.04 2.79 2.98 2va0A1 ASN 124 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 2va0A1 ASN 124 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2va0A1 ARG 125 H 0.01 0.08 -0.23 -0.55 8.46 7.77 2va0A1 ARG 125 HA 0.04 0.12 0.77 -0.75 4.34 4.52 2va0A1 ARG 125 HB2 0.03 0.13 -0.01 -0.04 1.90 2.01 2va0A1 ARG 125 HB3 0.06 -0.06 0.00 -0.04 1.80 1.76 2va0A1 ARG 125 HG2 0.07 0.14 -0.03 -0.04 1.67 1.81 2va0A1 ARG 125 HG3 0.04 0.12 -0.59 -0.04 1.67 1.21 2va0A1 ARG 125 HD2 0.04 0.01 -0.04 -0.04 3.22 3.20 2va0A1 ARG 125 HD3 0.06 -0.09 -0.07 -0.04 3.22 3.08 2va0A1 LYS 126 H 0.05 0.14 0.20 -0.55 8.42 8.25 2va0A1 LYS 126 HA -0.11 0.26 1.06 -0.75 4.32 4.78 2va0A1 LYS 126 HB2 0.12 -0.06 0.16 -0.04 1.87 2.06 2va0A1 LYS 126 HB3 -0.32 0.04 -0.03 -0.04 1.79 1.43 2va0A1 LYS 126 HG2 -0.10 0.02 -0.05 -0.04 1.46 1.29 2va0A1 LYS 126 HG3 -0.01 -0.06 -0.14 -0.04 1.46 1.21 2va0A1 LYS 126 HD2 0.20 0.02 -0.01 -0.04 1.69 1.85 2va0A1 LYS 126 HD3 0.05 0.00 -0.04 -0.04 1.68 1.65 2va0A1 LYS 126 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 2va0A1 LYS 126 HE3 0.09 0.02 -0.00 -0.04 2.99 3.06 2va0A1 LEU 127 H -0.18 0.85 0.39 -0.55 8.37 8.89 2va0A1 LEU 127 HA 0.06 0.31 1.05 -0.75 4.35 5.02 2va0A1 LEU 127 HB2 -0.06 -0.07 0.08 -0.04 1.64 1.55 2va0A1 LEU 127 HB3 0.01 0.05 -0.00 -0.04 1.64 1.66 2va0A1 LEU 127 HG 0.06 0.05 -0.09 -0.04 1.64 1.62 2va0A1 LEU 127 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2va0A1 LEU 127 HD23 0.03 0.02 -0.30 -0.04 0.89 0.59 2va0A1 TYR 128 H 0.23 0.66 0.35 -0.55 8.29 8.98 2va0A1 TYR 128 HA -0.04 0.21 1.10 -0.75 4.56 5.08 2va0A1 TYR 128 HB2 0.08 -0.02 0.05 -0.04 3.06 3.13 2va0A1 TYR 128 HB3 0.16 0.03 0.04 -0.04 2.98 3.17 2va0A1 TYR 128 HD2 0.13 0.08 -0.16 -0.04 7.15 7.15 2va0A1 TYR 128 HE2 0.06 0.01 -0.08 -0.04 6.85 6.80 2va0A1 GLY 129 H -0.09 0.54 0.40 -0.55 8.43 8.73 2va0A1 GLY 129 HA2 0.09 0.30 1.20 -0.51 4.01 5.09 2va0A1 GLY 129 HA3 0.01 -0.02 0.23 -0.51 4.01 3.73 2va0A1 ARG 130 H 0.10 0.60 0.29 -0.55 8.46 8.89 2va0A1 ARG 130 HA 0.17 0.41 0.94 -0.75 4.34 5.10 2va0A1 ARG 130 HB2 0.25 -0.02 -0.15 -0.04 1.90 1.93 2va0A1 ARG 130 HB3 0.11 -0.07 0.07 -0.04 1.80 1.87 2va0A1 ARG 130 HG2 0.06 -0.09 -0.10 -0.04 1.67 1.50 2va0A1 ARG 130 HG3 0.08 0.04 -0.40 -0.04 1.67 1.34 2va0A1 ARG 130 HD2 0.17 0.15 -0.07 -0.04 3.22 3.43 2va0A1 ARG 130 HD3 0.18 -0.09 -0.07 -0.04 3.22 3.20 2va0A1 HIS 131 H 0.19 0.58 0.30 -0.55 8.41 8.93 2va0A1 HIS 131 HA 0.03 0.19 0.88 -0.75 4.63 4.97 2va0A1 HIS 131 HB2 0.03 0.03 -0.18 -0.04 3.26 3.10 2va0A1 HIS 131 HB3 0.03 0.03 0.05 -0.04 3.20 3.27 2va0A1 HIS 131 HD2 0.01 0.09 -0.19 -0.04 6.97 6.84 2va0A1 HIS 131 HE1 0.00 -0.05 -0.17 -0.04 7.75 7.49 2va0A1 ILE 132 H -0.25 0.59 0.38 -0.55 8.25 8.42 2va0A1 ILE 132 HA -0.04 0.15 0.64 -0.75 4.18 4.18 2va0A1 ILE 132 HB -0.05 0.04 0.02 -0.04 1.89 1.86 2va0A1 ILE 132 HG12 -0.06 0.03 -0.07 -0.04 1.49 1.35 2va0A1 ILE 132 HG13 -0.09 -0.08 -0.33 -0.04 1.21 0.67 2va0A1 ILE 132 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 2va0A1 ILE 132 HD13 -0.03 0.00 -0.21 -0.04 0.88 0.60 2va0A1 THR 133 H -0.06 0.23 0.15 -0.55 8.28 8.05 2va0A1 THR 133 HA -0.11 0.13 0.98 -0.75 4.39 4.64 2va0A1 THR 133 HB -0.02 0.00 0.11 -0.04 4.32 4.38 2va0A1 THR 133 HG23 -0.02 0.06 -0.25 -0.04 1.22 0.97 2va0A1 LEU 134 H -0.05 0.56 0.22 -0.55 8.37 8.55 2va0A1 LEU 134 HA -0.03 0.25 0.49 -0.75 4.35 4.31 2va0A1 LEU 134 HB2 -0.02 -0.27 0.12 -0.04 1.64 1.42 2va0A1 LEU 134 HB3 -0.02 0.33 0.31 -0.04 1.64 2.22 2va0A1 LEU 134 HG -0.05 0.10 -0.03 -0.04 1.64 1.62 2va0A1 LEU 134 HD13 -0.02 -0.04 -0.27 -0.04 0.93 0.56 2va0A1 LEU 134 HD23 -0.04 0.05 -0.18 -0.04 0.89 0.68 2va0A1 ASN 135 H -0.02 0.39 0.17 -0.55 8.53 8.52 2va0A1 ASN 135 HA -0.01 0.18 0.53 -0.75 4.76 4.70 2va0A1 ASN 135 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.92 2va0A1 ASN 135 HB3 -0.01 0.15 0.08 -0.04 2.79 2.96 2va0A1 ASN 135 HD21 -0.01 -0.10 -0.35 -0.04 7.03 6.53 2va0A1 ASN 135 HD22 -0.01 0.10 -0.25 -0.04 7.74 7.54 2va0A1 ASP 136 H -0.01 0.00 -0.12 -0.55 8.40 7.73 2va0A1 ASP 136 HA -0.01 0.11 0.61 -0.75 4.63 4.59 2va0A1 ASP 136 HB2 -0.02 0.04 0.02 -0.04 2.71 2.71 2va0A1 ASP 136 HB3 -0.01 -0.03 -0.25 -0.04 2.70 2.37 2va0A1 GLY 137 H -0.01 0.48 -0.35 -0.55 8.43 8.00 2va0A1 GLY 137 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 2va0A1 GLY 137 HA3 -0.00 0.17 0.76 -0.51 4.01 4.42 2va0A1 ASN 138 H -0.01 -0.08 -0.33 -0.55 8.53 7.56 2va0A1 ASN 138 HA -0.01 0.14 0.67 -0.75 4.76 4.81 2va0A1 ASN 138 HB2 -0.02 -0.12 0.04 -0.04 2.88 2.74 2va0A1 ASN 138 HB3 -0.01 0.07 0.02 -0.04 2.79 2.82 2va0A1 ASN 138 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 2va0A1 ASN 138 HD22 -0.01 -0.10 0.03 -0.04 7.74 7.62 2va0A1 SER 139 H -0.02 0.13 0.23 -0.55 8.46 8.26 2va0A1 SER 139 HA -0.14 0.24 1.10 -0.75 4.49 4.93 2va0A1 SER 139 HB2 0.02 -0.07 0.13 -0.04 3.95 3.99 2va0A1 SER 139 HB3 -0.22 0.09 -0.01 -0.04 3.93 3.76 2va0A1 VAL 140 H -0.22 0.68 0.39 -0.55 8.24 8.53 2va0A1 VAL 140 HA -0.03 0.23 0.89 -0.75 4.13 4.46 2va0A1 VAL 140 HB -0.02 -0.03 -0.19 -0.04 2.12 1.84 2va0A1 VAL 140 HG13 -0.03 -0.04 -0.39 -0.04 0.97 0.47 2va0A1 VAL 140 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 2va0A1 LYS 141 H 0.01 0.60 0.23 -0.55 8.42 8.70 2va0A1 LYS 141 HA 0.03 0.31 1.03 -0.75 4.32 4.93 2va0A1 LYS 141 HB2 0.05 -0.07 0.14 -0.04 1.87 1.94 2va0A1 LYS 141 HB3 0.06 0.02 -0.09 -0.04 1.79 1.74 2va0A1 LYS 141 HG2 0.16 0.04 -0.15 -0.04 1.46 1.47 2va0A1 LYS 141 HG3 0.09 -0.11 -0.41 -0.04 1.46 0.98 2va0A1 LYS 141 HD2 0.06 -0.09 -0.12 -0.04 1.69 1.50 2va0A1 LYS 141 HD3 0.07 0.06 -0.04 -0.04 1.68 1.73 2va0A1 LYS 141 HE2 0.20 0.16 -0.07 -0.04 2.99 3.23 2va0A1 LYS 141 HE3 0.12 -0.12 -0.15 -0.04 2.99 2.80 2va0A1 VAL 142 H 0.04 0.56 0.26 -0.55 8.24 8.54 2va0A1 VAL 142 HA 0.05 0.13 0.90 -0.75 4.13 4.45 2va0A1 VAL 142 HB 0.05 -0.02 0.14 -0.04 2.12 2.26 2va0A1 VAL 142 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2va0A1 VAL 142 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 2va0A1 VAL 143 H 0.10 0.82 0.47 -0.55 8.24 9.08 2va0A1 VAL 143 HA 0.11 0.30 1.15 -0.75 4.13 4.93 2va0A1 VAL 143 HB 0.14 -0.07 0.11 -0.04 2.12 2.25 2va0A1 VAL 143 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 2va0A1 VAL 143 HG23 0.06 -0.00 -0.26 -0.04 0.95 0.70 2va0A1 THR 144 H 0.16 0.56 0.41 -0.55 8.28 8.86 2va0A1 THR 144 HA 0.14 0.38 1.20 -0.75 4.39 5.36 2va0A1 THR 144 HB 0.09 0.04 0.18 -0.04 4.32 4.59 2va0A1 THR 144 HG23 0.07 -0.03 -0.12 -0.04 1.22 1.09 2va0A1 ILE 145 H 0.21 0.63 0.39 -0.55 8.25 8.92 2va0A1 ILE 145 HA 0.17 0.17 1.07 -0.75 4.18 4.83 2va0A1 ILE 145 HB 0.29 0.10 -0.01 -0.04 1.89 2.22 2va0A1 ILE 145 HG12 0.21 -0.07 -0.29 -0.04 1.49 1.31 2va0A1 ILE 145 HG13 0.27 0.05 -0.10 -0.04 1.21 1.38 2va0A1 ILE 145 HG23 0.13 -0.02 -0.02 -0.04 0.93 0.97 2va0A1 ILE 145 HD13 0.34 0.05 -0.05 -0.04 0.88 1.17 2va0A1 SER 146 H 0.12 0.31 0.29 -0.55 8.46 8.64 2va0A1 SER 146 HA -0.10 0.02 0.49 -0.75 4.49 4.15 2va0A1 SER 146 HB2 0.03 -0.06 0.20 -0.04 3.95 4.08 2va0A1 SER 146 HB3 0.12 0.00 0.21 -0.04 3.93 4.22 2va0A1 ALA 147 H -0.11 0.02 0.13 -0.55 8.40 7.90 2va0A1 ALA 147 HA 0.07 0.06 0.24 -0.75 4.34 3.95 2va0A1 ALA 147 HB3 0.04 0.01 0.07 -0.04 1.41 1.49