============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 20 0.840 19.888 38.065 76.610 -99.200 -91.000 TRP 23 1.040 28.871 42.346 73.265 -99.200 -91.000 TRP6 23 1.020 29.175 44.521 72.393 -99.200 -91.000 PHE 28 1.000 33.401 35.496 86.074 -99.200 -91.000 PHE 49 1.000 52.396 33.723 74.987 -99.200 -91.000 TYR 66 0.840 53.378 42.386 70.524 -99.200 -91.000 PHE 81 1.000 60.063 49.731 63.754 -99.200 -91.000 HIS 90 0.900 48.149 47.310 59.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x7aL1 GLN 50 HA -0.23 0.01 0.19 -0.75 4.36 3.57 1x7aL1 GLN 50 HB2 -0.12 -0.10 0.06 -0.04 2.15 1.95 1x7aL1 GLN 50 HB3 -0.52 -0.02 -0.06 -0.04 2.02 1.38 1x7aL1 GLN 50 HG2 -0.05 0.05 0.05 -0.04 2.40 2.41 1x7aL1 GLN 50 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 1x7aL1 GLN 50 HE21 0.00 -0.01 0.06 -0.04 6.97 6.99 1x7aL1 GLN 50 HE22 -0.00 0.20 -0.05 -0.04 7.69 7.80 1x7aL1 CYS 51 H -0.10 0.16 0.08 -0.55 8.50 8.09 1x7aL1 CYS 51 HA -0.13 0.14 -0.16 -0.75 4.58 3.67 1x7aL1 CYS 51 HB2 -0.06 -0.01 0.05 -0.04 2.97 2.91 1x7aL1 CYS 51 HB3 -0.05 -0.05 0.10 -0.04 2.97 2.93 1x7aL1 GLU 52 H -0.09 0.12 -0.27 -0.55 8.60 7.82 1x7aL1 GLU 52 HA -0.05 0.02 0.62 -0.75 4.29 4.13 1x7aL1 GLU 52 HB2 -0.06 0.04 0.06 -0.04 2.09 2.09 1x7aL1 GLU 52 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.96 1x7aL1 GLU 52 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.25 1x7aL1 GLU 52 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1x7aL1 PRO 53 HA -0.04 0.03 0.37 -0.51 4.44 4.29 1x7aL1 PRO 53 HB2 -0.03 0.08 -0.13 -0.04 2.28 2.16 1x7aL1 PRO 53 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.01 1x7aL1 PRO 53 HG2 -0.03 0.09 0.06 -0.04 2.03 2.11 1x7aL1 PRO 53 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.96 1x7aL1 PRO 53 HD2 -0.04 0.17 -0.38 -0.04 3.68 3.38 1x7aL1 PRO 53 HD3 -0.03 0.01 0.00 -0.04 3.65 3.59 1x7aL1 ASN 54 H -0.03 -0.02 0.07 -0.55 8.53 8.01 1x7aL1 ASN 54 HA -0.03 0.08 0.03 -0.75 4.76 4.09 1x7aL1 ASN 54 HB2 -0.02 -0.11 0.19 -0.04 2.88 2.90 1x7aL1 ASN 54 HB3 -0.01 0.21 0.16 -0.04 2.79 3.11 1x7aL1 ASN 54 HD21 -0.01 -0.28 0.12 -0.04 7.03 6.83 1x7aL1 ASN 54 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 1x7aL1 PRO 55 HA 0.01 0.04 0.44 -0.51 4.44 4.42 1x7aL1 PRO 55 HB2 0.22 -0.07 -0.20 -0.04 2.28 2.19 1x7aL1 PRO 55 HB3 -0.10 0.09 0.04 -0.04 2.02 2.00 1x7aL1 PRO 55 HG2 0.26 -0.14 -0.14 -0.04 2.03 1.97 1x7aL1 PRO 55 HG3 -0.48 0.08 -0.14 -0.04 2.03 1.44 1x7aL1 PRO 55 HD2 -0.03 -0.06 0.05 -0.04 3.68 3.60 1x7aL1 PRO 55 HD3 -0.12 0.47 -0.02 -0.04 3.65 3.93 1x7aL1 CYS 56 H 0.10 0.03 -0.26 -0.55 8.50 7.82 1x7aL1 CYS 56 HA 0.06 0.08 0.43 -0.75 4.58 4.39 1x7aL1 CYS 56 HB2 0.04 0.10 -0.47 -0.04 2.97 2.59 1x7aL1 CYS 56 HB3 0.05 -0.05 -0.31 -0.04 2.97 2.63 1x7aL1 LEU 57 H -0.01 0.60 0.01 -0.55 8.37 8.41 1x7aL1 LEU 57 HA -0.05 0.13 0.59 -0.75 4.35 4.26 1x7aL1 LEU 57 HB2 -0.09 -0.20 0.17 -0.04 1.64 1.48 1x7aL1 LEU 57 HB3 -0.04 0.07 0.04 -0.04 1.64 1.67 1x7aL1 LEU 57 HG -0.04 0.23 -0.07 -0.04 1.64 1.72 1x7aL1 LEU 57 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.81 1x7aL1 LEU 57 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1x7aL1 ASN 58 H -0.17 0.12 0.13 -0.55 8.53 8.07 1x7aL1 ASN 58 HA -0.42 -0.03 0.35 -0.75 4.76 3.91 1x7aL1 ASN 58 HB2 -0.51 0.43 -0.12 -0.04 2.88 2.64 1x7aL1 ASN 58 HB3 -1.60 -0.08 0.17 -0.04 2.79 1.25 1x7aL1 ASN 58 HD21 -0.06 -0.06 -0.02 -0.04 7.03 6.84 1x7aL1 ASN 58 HD22 -0.20 0.75 0.02 -0.04 7.74 8.26 1x7aL1 GLY 59 H -0.11 0.03 -0.53 -0.55 8.43 7.28 1x7aL1 GLY 59 HA2 -0.04 -0.05 0.26 -0.51 4.01 3.67 1x7aL1 GLY 59 HA3 -0.05 0.13 0.57 -0.51 4.01 4.16 1x7aL1 GLY 60 H -0.04 0.27 -0.45 -0.55 8.43 7.66 1x7aL1 GLY 60 HA2 0.08 0.04 0.35 -0.51 4.01 3.96 1x7aL1 GLY 60 HA3 0.05 -0.06 0.09 -0.51 4.01 3.59 1x7aL1 LEU 61 H 0.12 0.43 0.12 -0.55 8.37 8.49 1x7aL1 LEU 61 HA 0.02 0.17 0.47 -0.75 4.35 4.25 1x7aL1 LEU 61 HB2 0.21 -0.11 0.10 -0.04 1.64 1.80 1x7aL1 LEU 61 HB3 0.03 -0.03 -0.14 -0.04 1.64 1.45 1x7aL1 LEU 61 HG 0.12 0.07 -0.15 -0.04 1.64 1.64 1x7aL1 LEU 61 HD13 0.21 -0.03 -0.07 -0.04 0.93 1.00 1x7aL1 LEU 61 HD23 0.05 0.05 -0.15 -0.04 0.89 0.80 1x7aL1 CYS 62 H -0.04 0.21 0.13 -0.55 8.50 8.25 1x7aL1 CYS 62 HA -0.05 0.38 0.59 -0.75 4.58 4.74 1x7aL1 CYS 62 HB2 0.09 -0.01 -0.03 -0.04 2.97 2.98 1x7aL1 CYS 62 HB3 -0.01 -0.00 0.18 -0.04 2.97 3.10 1x7aL1 LYS 63 H -0.47 0.20 0.14 -0.55 8.42 7.75 1x7aL1 LYS 63 HA -0.30 0.14 0.83 -0.75 4.32 4.24 1x7aL1 LYS 63 HB2 -1.21 -0.01 0.10 -0.04 1.87 0.70 1x7aL1 LYS 63 HB3 -0.60 -0.10 0.23 -0.04 1.79 1.27 1x7aL1 LYS 63 HG2 -0.22 0.14 -0.06 -0.04 1.46 1.28 1x7aL1 LYS 63 HG3 -0.37 0.02 0.06 -0.04 1.46 1.13 1x7aL1 LYS 63 HD2 -0.38 -0.01 0.01 -0.04 1.69 1.27 1x7aL1 LYS 63 HD3 -0.28 -0.06 0.02 -0.04 1.68 1.32 1x7aL1 LYS 63 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.83 1x7aL1 LYS 63 HE3 -0.07 0.06 -0.02 -0.04 2.99 2.91 1x7aL1 ASP 64 H -0.08 0.30 0.05 -0.55 8.40 8.12 1x7aL1 ASP 64 HA 0.10 0.00 0.82 -0.75 4.63 4.80 1x7aL1 ASP 64 HB2 -0.01 0.17 0.13 -0.04 2.71 2.97 1x7aL1 ASP 64 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.69 1x7aL1 ASP 65 H 0.05 0.74 0.35 -0.55 8.40 8.99 1x7aL1 ASP 65 HA -0.01 0.12 0.73 -0.75 4.63 4.72 1x7aL1 ASP 65 HB2 0.01 0.00 -0.28 -0.04 2.71 2.40 1x7aL1 ASP 65 HB3 0.02 -0.27 -0.11 -0.04 2.70 2.29 1x7aL1 ILE 66 H 0.00 0.05 0.08 -0.55 8.25 7.82 1x7aL1 ILE 66 HA -0.00 0.15 0.64 -0.75 4.18 4.21 1x7aL1 ILE 66 HB 0.01 -0.23 0.23 -0.04 1.89 1.85 1x7aL1 ILE 66 HG12 -0.00 0.06 0.08 -0.04 1.49 1.58 1x7aL1 ILE 66 HG13 -0.00 -0.04 0.13 -0.04 1.21 1.25 1x7aL1 ILE 66 HG23 0.00 0.02 0.02 -0.04 0.93 0.94 1x7aL1 ILE 66 HD13 0.00 0.00 0.06 -0.04 0.88 0.90 1x7aL1 ASN 67 H 0.01 0.02 0.06 -0.55 8.53 8.08 1x7aL1 ASN 67 HA 0.01 0.09 0.26 -0.75 4.76 4.37 1x7aL1 ASN 67 HB2 0.02 -0.06 0.09 -0.04 2.88 2.89 1x7aL1 ASN 67 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 1x7aL1 ASN 67 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1x7aL1 ASN 67 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1x7aL1 SER 68 H 0.03 -0.08 -0.18 -0.55 8.46 7.68 1x7aL1 SER 68 HA 0.12 0.28 0.64 -0.75 4.49 4.78 1x7aL1 SER 68 HB2 0.02 -0.04 0.14 -0.04 3.95 4.03 1x7aL1 SER 68 HB3 0.04 0.01 -0.08 -0.04 3.93 3.86 1x7aL1 TYR 69 H 0.00 0.29 0.15 -0.55 8.29 8.19 1x7aL1 TYR 69 HA -0.06 0.19 0.70 -0.75 4.56 4.63 1x7aL1 TYR 69 HB2 -0.07 -0.01 0.01 -0.04 3.06 2.95 1x7aL1 TYR 69 HB3 -0.04 0.13 -0.46 -0.04 2.98 2.57 1x7aL1 TYR 69 HD2 -0.04 -0.04 -0.18 -0.04 7.15 6.85 1x7aL1 TYR 69 HE2 -0.01 -0.04 -0.18 -0.04 6.85 6.58 1x7aL1 GLU 70 H -0.16 0.40 0.16 -0.55 8.60 8.46 1x7aL1 GLU 70 HA -0.46 0.27 0.83 -0.75 4.29 4.18 1x7aL1 GLU 70 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 1x7aL1 GLU 70 HB3 -0.07 0.02 0.07 -0.04 1.99 1.97 1x7aL1 GLU 70 HG2 -0.09 0.04 0.07 -0.04 2.34 2.31 1x7aL1 GLU 70 HG3 -0.08 -0.04 -0.03 -0.04 2.34 2.15 1x7aL1 CYS 71 H -0.04 0.17 0.06 -0.55 8.50 8.15 1x7aL1 CYS 71 HA 0.02 0.32 0.86 -0.75 4.58 5.03 1x7aL1 CYS 71 HB2 0.02 0.05 -0.05 -0.04 2.97 2.95 1x7aL1 CYS 71 HB3 0.06 0.01 -0.25 -0.04 2.97 2.75 1x7aL1 TRP 72 H 0.17 0.46 0.12 -0.55 7.97 8.17 1x7aL1 TRP 72 HA -0.00 -0.00 0.67 -0.75 4.62 4.53 1x7aL1 TRP 72 HB2 0.01 0.07 0.20 -0.04 3.23 3.47 1x7aL1 TRP 72 HB3 0.01 -0.01 0.06 -0.04 3.23 3.25 1x7aL1 TRP 72 HD1 -0.02 -0.06 -0.19 -0.04 7.22 6.91 1x7aL1 TRP 72 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 1x7aL1 TRP 72 HE3 0.01 0.02 -0.02 -0.04 7.59 7.55 1x7aL1 TRP 72 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.39 1x7aL1 TRP 72 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1x7aL1 TRP 72 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 1x7aL1 CYS 73 H 0.11 0.06 0.18 -0.55 8.50 8.30 1x7aL1 CYS 73 HA 0.11 0.05 -0.14 -0.75 4.58 3.84 1x7aL1 CYS 73 HB2 0.08 -0.08 0.16 -0.04 2.97 3.09 1x7aL1 CYS 73 HB3 0.11 0.24 -0.07 -0.04 2.97 3.21 1x7aL1 GLN 74 H 0.07 -0.04 0.06 -0.55 8.47 8.01 1x7aL1 GLN 74 HA 0.07 -0.01 0.25 -0.75 4.36 3.92 1x7aL1 GLN 74 HB2 0.10 0.54 0.66 -0.04 2.15 3.41 1x7aL1 GLN 74 HB3 0.13 -0.12 0.30 -0.04 2.02 2.28 1x7aL1 GLN 74 HG2 0.07 -0.07 0.00 -0.04 2.40 2.35 1x7aL1 GLN 74 HG3 0.08 -0.02 -0.32 -0.04 2.39 2.08 1x7aL1 GLN 74 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1x7aL1 GLN 74 HE22 0.05 -0.04 -0.12 -0.04 7.69 7.54 1x7aL1 VAL 75 H 0.11 0.22 0.18 -0.55 8.24 8.21 1x7aL1 VAL 75 HA 0.05 0.20 1.02 -0.75 4.13 4.64 1x7aL1 VAL 75 HB 0.05 0.01 0.08 -0.04 2.12 2.22 1x7aL1 VAL 75 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 1x7aL1 VAL 75 HG23 0.01 0.03 -0.10 -0.04 0.95 0.86 1x7aL1 GLY 76 H -0.05 0.18 0.06 -0.55 8.43 8.08 1x7aL1 GLY 76 HA2 -0.26 -0.08 0.46 -0.51 4.01 3.63 1x7aL1 GLY 76 HA3 -0.42 0.26 0.73 -0.51 4.01 4.07 1x7aL1 PHE 77 H 0.09 0.21 -0.31 -0.55 8.34 7.77 1x7aL1 PHE 77 HA 0.01 0.12 0.52 -0.75 4.62 4.51 1x7aL1 PHE 77 HB2 0.02 0.07 -0.28 -0.04 3.15 2.93 1x7aL1 PHE 77 HB3 0.02 0.08 -0.32 -0.04 3.06 2.80 1x7aL1 PHE 77 HD2 0.02 0.13 -0.31 -0.04 7.28 7.07 1x7aL1 PHE 77 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 1x7aL1 PHE 77 HZ 0.01 -0.06 -0.01 -0.04 7.32 7.22 1x7aL1 GLU 78 H 0.18 0.98 0.15 -0.55 8.60 9.37 1x7aL1 GLU 78 HA 0.07 0.11 0.69 -0.75 4.29 4.40 1x7aL1 GLU 78 HB2 0.03 0.13 -0.81 -0.04 2.09 1.39 1x7aL1 GLU 78 HB3 0.03 -0.06 -0.27 -0.04 1.99 1.65 1x7aL1 GLU 78 HG2 0.01 0.01 -0.43 -0.04 2.34 1.89 1x7aL1 GLU 78 HG3 0.00 -0.06 -0.10 -0.04 2.34 2.14 1x7aL1 GLY 79 H 0.04 0.13 0.05 -0.55 8.43 8.10 1x7aL1 GLY 79 HA2 0.03 0.05 0.44 -0.51 4.01 4.02 1x7aL1 GLY 79 HA3 0.04 0.12 0.59 -0.51 4.01 4.25 1x7aL1 LYS 80 H 0.02 0.14 0.15 -0.55 8.42 8.18 1x7aL1 LYS 80 HA -0.01 0.05 0.43 -0.75 4.32 4.03 1x7aL1 LYS 80 HB2 0.02 -0.06 -0.40 -0.04 1.87 1.39 1x7aL1 LYS 80 HB3 0.01 0.15 -0.28 -0.04 1.79 1.63 1x7aL1 LYS 80 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 1x7aL1 LYS 80 HG3 0.01 -0.07 0.06 -0.04 1.46 1.41 1x7aL1 LYS 80 HD2 0.02 0.07 -0.06 -0.04 1.69 1.68 1x7aL1 LYS 80 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1x7aL1 LYS 80 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1x7aL1 LYS 80 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1x7aL1 ASN 81 H 0.04 0.21 0.02 -0.55 8.53 8.26 1x7aL1 ASN 81 HA 0.06 0.13 0.65 -0.75 4.76 4.84 1x7aL1 ASN 81 HB2 0.05 -0.12 0.09 -0.04 2.88 2.86 1x7aL1 ASN 81 HB3 0.06 0.39 0.32 -0.04 2.79 3.52 1x7aL1 ASN 81 HD21 0.19 -0.09 -0.08 -0.04 7.03 7.02 1x7aL1 ASN 81 HD22 0.09 0.38 0.09 -0.04 7.74 8.27 1x7aL1 CYS 82 H 0.05 -0.00 -0.28 -0.55 8.50 7.72 1x7aL1 CYS 82 HA 0.10 -0.10 -0.08 -0.75 4.58 3.75 1x7aL1 CYS 82 HB2 -0.02 0.22 0.21 -0.04 2.97 3.34 1x7aL1 CYS 82 HB3 0.03 0.02 0.03 -0.04 2.97 3.00 1x7aL1 GLU 83 H 0.07 0.28 0.08 -0.55 8.60 8.49 1x7aL1 GLU 83 HA 0.05 0.15 0.41 -0.75 4.29 4.14 1x7aL1 GLU 83 HB2 0.05 -0.08 0.03 -0.04 2.09 2.05 1x7aL1 GLU 83 HB3 0.04 -0.01 -0.03 -0.04 1.99 1.95 1x7aL1 GLU 83 HG2 0.04 0.07 -0.04 -0.04 2.34 2.36 1x7aL1 GLU 83 HG3 0.05 -0.06 -0.08 -0.04 2.34 2.21 1x7aL1 LEU 84 H 0.09 0.27 0.28 -0.55 8.37 8.46 1x7aL1 LEU 84 HA 0.09 0.14 0.70 -0.75 4.35 4.52 1x7aL1 LEU 84 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 1x7aL1 LEU 84 HB3 0.04 -0.02 0.13 -0.04 1.64 1.75 1x7aL1 LEU 84 HG 0.05 -0.01 0.11 -0.04 1.64 1.76 1x7aL1 LEU 84 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 1x7aL1 LEU 84 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 1x7aL1 ASP 85 H 0.02 0.07 0.13 -0.55 8.40 8.08 1x7aL1 ASP 85 HA -0.16 0.18 0.69 -0.75 4.63 4.58 1x7aL1 ASP 85 HB2 -0.06 -0.08 -0.04 -0.04 2.71 2.49 1x7aL1 ASP 85 HB3 -0.17 0.15 0.06 -0.04 2.70 2.70 1x7aL1 ALA 86 H -0.18 0.84 0.37 -0.55 8.40 8.88 1x7aL1 ALA 86 HA -0.02 0.02 0.43 -0.75 4.34 4.02 1x7aL1 ALA 86 HB3 -0.04 0.00 -0.24 -0.04 1.41 1.08 1x7aL1 THR 87 H -0.02 0.24 0.19 -0.55 8.28 8.14 1x7aL1 THR 87 HA -0.03 0.30 0.82 -0.75 4.39 4.73 1x7aL1 THR 87 HB -0.02 -0.05 -0.04 -0.04 4.32 4.17 1x7aL1 THR 87 HG23 -0.02 0.08 -0.24 -0.04 1.22 0.99 1x7aL1 CYS 88 H -0.02 0.25 0.07 -0.55 8.50 8.26 1x7aL1 CYS 88 HA -0.01 0.12 -0.11 -0.75 4.58 3.83 1x7aL1 CYS 88 HB2 -0.01 -0.02 -0.01 -0.04 2.97 2.88 1x7aL1 CYS 88 HB3 -0.00 0.04 -0.08 -0.04 2.97 2.89 1x7aL1 ASN 89 H -0.01 -0.06 -0.71 -0.55 8.53 7.21 1x7aL1 ASN 89 HA -0.00 0.21 0.71 -0.75 4.76 4.92 1x7aL1 ASN 89 HB2 -0.01 0.01 0.01 -0.04 2.88 2.85 1x7aL1 ASN 89 HB3 -0.01 0.02 -0.08 -0.04 2.79 2.68 1x7aL1 ASN 89 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 1x7aL1 ASN 89 HD22 -0.00 0.01 -0.10 -0.04 7.74 7.61 1x7aL1 ILE 90 H -0.01 0.20 -0.12 -0.55 8.25 7.77 1x7aL1 ILE 90 HA -0.00 0.11 0.93 -0.75 4.18 4.46 1x7aL1 ILE 90 HB -0.01 -0.05 0.19 -0.04 1.89 1.98 1x7aL1 ILE 90 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 1x7aL1 ILE 90 HG13 0.00 0.01 0.03 -0.04 1.21 1.22 1x7aL1 ILE 90 HG23 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1x7aL1 ILE 90 HD13 0.00 -0.01 0.07 -0.04 0.88 0.90 1x7aL1 LYS 91 H -0.00 0.23 0.10 -0.55 8.42 8.20 1x7aL1 LYS 91 HA -0.01 0.07 0.35 -0.75 4.32 3.98 1x7aL1 LYS 91 HB2 -0.01 -0.01 -0.31 -0.04 1.87 1.50 1x7aL1 LYS 91 HB3 -0.01 0.04 0.13 -0.04 1.79 1.90 1x7aL1 LYS 91 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 1x7aL1 LYS 91 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1x7aL1 LYS 91 HD2 -0.01 0.04 0.03 -0.04 1.69 1.70 1x7aL1 LYS 91 HD3 -0.01 0.01 0.06 -0.04 1.68 1.71 1x7aL1 LYS 91 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1x7aL1 LYS 91 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1x7aL1 ASN 92 H -0.00 0.15 -0.09 -0.55 8.53 8.04 1x7aL1 ASN 92 HA 0.00 0.14 0.32 -0.75 4.76 4.47 1x7aL1 ASN 92 HB2 -0.00 -0.08 -0.06 -0.04 2.88 2.69 1x7aL1 ASN 92 HB3 -0.01 0.12 -0.03 -0.04 2.79 2.83 1x7aL1 ASN 92 HD21 0.01 0.25 -0.15 -0.04 7.03 7.10 1x7aL1 ASN 92 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.68 1x7aL1 GLY 93 H -0.01 0.51 -0.84 -0.55 8.43 7.55 1x7aL1 GLY 93 HA2 -0.01 0.00 0.07 -0.51 4.01 3.56 1x7aL1 GLY 93 HA3 -0.01 0.06 0.69 -0.51 4.01 4.24 1x7aL1 ARG 94 H -0.01 0.89 0.17 -0.55 8.46 8.96 1x7aL1 ARG 94 HA -0.02 0.03 0.31 -0.75 4.34 3.90 1x7aL1 ARG 94 HB2 -0.01 0.10 -0.35 -0.04 1.90 1.60 1x7aL1 ARG 94 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.83 1x7aL1 ARG 94 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 1x7aL1 ARG 94 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.65 1x7aL1 ARG 94 HD2 -0.01 0.03 -0.15 -0.04 3.22 3.05 1x7aL1 ARG 94 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 1x7aL1 CYS 95 H -0.02 0.08 -0.88 -0.55 8.50 7.14 1x7aL1 CYS 95 HA -0.03 0.08 0.76 -0.75 4.58 4.63 1x7aL1 CYS 95 HB2 -0.01 0.05 -0.34 -0.04 2.97 2.63 1x7aL1 CYS 95 HB3 -0.03 -0.12 0.03 -0.04 2.97 2.80 1x7aL1 LYS 96 H -0.07 0.67 0.21 -0.55 8.42 8.68 1x7aL1 LYS 96 HA -0.06 0.11 0.18 -0.75 4.32 3.80 1x7aL1 LYS 96 HB2 -0.08 0.14 0.29 -0.04 1.87 2.18 1x7aL1 LYS 96 HB3 -0.10 -0.04 0.01 -0.04 1.79 1.62 1x7aL1 LYS 96 HG2 -0.06 0.04 -0.18 -0.04 1.46 1.22 1x7aL1 LYS 96 HG3 -0.06 -0.10 0.05 -0.04 1.46 1.31 1x7aL1 LYS 96 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.61 1x7aL1 LYS 96 HD3 -0.05 0.08 -0.06 -0.04 1.68 1.60 1x7aL1 LYS 96 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.81 1x7aL1 LYS 96 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.87 1x7aL1 GLN 97 H -0.14 -0.01 -0.19 -0.55 8.47 7.58 1x7aL1 GLN 97 HA -0.21 0.20 0.70 -0.75 4.36 4.30 1x7aL1 GLN 97 HB2 -0.48 0.13 0.25 -0.04 2.15 2.00 1x7aL1 GLN 97 HB3 -1.10 -0.03 0.18 -0.04 2.02 1.03 1x7aL1 GLN 97 HG2 -0.33 0.14 0.11 -0.04 2.40 2.28 1x7aL1 GLN 97 HG3 -0.30 -0.09 -0.20 -0.04 2.39 1.77 1x7aL1 GLN 97 HE21 -0.96 -0.01 -0.02 -0.04 6.97 5.94 1x7aL1 GLN 97 HE22 -0.51 0.09 -0.00 -0.04 7.69 7.22 1x7aL1 PHE 98 H -0.28 0.43 0.26 -0.55 8.34 8.20 1x7aL1 PHE 98 HA -0.03 0.17 0.65 -0.75 4.62 4.65 1x7aL1 PHE 98 HB2 -0.02 -0.01 -0.09 -0.04 3.15 2.99 1x7aL1 PHE 98 HB3 -0.02 0.08 -0.23 -0.04 3.06 2.85 1x7aL1 PHE 98 HD2 -0.03 0.11 -0.37 -0.04 7.28 6.96 1x7aL1 PHE 98 HE2 -0.03 0.01 -0.16 -0.04 7.38 7.16 1x7aL1 PHE 98 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.18 1x7aL1 CYS 99 H 0.12 0.18 0.21 -0.55 8.50 8.47 1x7aL1 CYS 99 HA 0.04 0.09 0.82 -0.75 4.58 4.77 1x7aL1 CYS 99 HB2 0.02 0.59 0.26 -0.04 2.97 3.81 1x7aL1 CYS 99 HB3 0.02 -0.10 0.14 -0.04 2.97 3.00 1x7aL1 LYS 100 H 0.02 0.36 0.19 -0.55 8.42 8.45 1x7aL1 LYS 100 HA 0.01 0.07 0.40 -0.75 4.32 4.05 1x7aL1 LYS 100 HB2 0.03 0.01 -0.03 -0.04 1.87 1.85 1x7aL1 LYS 100 HB3 0.02 0.13 0.01 -0.04 1.79 1.90 1x7aL1 LYS 100 HG2 -0.00 -0.16 -0.05 -0.04 1.46 1.22 1x7aL1 LYS 100 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 1x7aL1 LYS 100 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 1x7aL1 LYS 100 HD3 0.01 0.06 -0.10 -0.04 1.68 1.62 1x7aL1 LYS 100 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1x7aL1 LYS 100 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1x7aL1 THR 101 H -0.01 0.06 -0.01 -0.55 8.28 7.77 1x7aL1 THR 101 HA -0.02 0.16 0.77 -0.75 4.39 4.54 1x7aL1 THR 101 HB -0.02 0.20 0.08 -0.04 4.32 4.54 1x7aL1 THR 101 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.10 1x7aL1 GLY 102 H -0.01 0.14 0.14 -0.55 8.43 8.15 1x7aL1 GLY 102 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 1x7aL1 GLY 102 HA3 -0.01 0.23 0.58 -0.51 4.01 4.30 1x7aL1 ALA 103 H -0.01 0.08 0.13 -0.55 8.40 8.06 1x7aL1 ALA 103 HA -0.00 0.04 0.44 -0.75 4.34 4.06 1x7aL1 ALA 103 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.41 1x7aL1 ASP 104 H -0.01 -0.00 0.04 -0.55 8.40 7.88 1x7aL1 ASP 104 HA -0.01 0.10 0.56 -0.75 4.63 4.53 1x7aL1 ASP 104 HB2 -0.02 -0.17 0.14 -0.04 2.71 2.62 1x7aL1 ASP 104 HB3 -0.01 0.06 0.14 -0.04 2.70 2.86 1x7aL1 SER 105 H -0.02 0.10 0.07 -0.55 8.46 8.06 1x7aL1 SER 105 HA -0.02 0.28 0.77 -0.75 4.49 4.76 1x7aL1 SER 105 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 1x7aL1 SER 105 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.98 1x7aL1 LYS 106 H -0.04 -0.08 -0.30 -0.55 8.42 7.45 1x7aL1 LYS 106 HA -0.11 0.10 0.35 -0.75 4.32 3.91 1x7aL1 LYS 106 HB2 -0.08 -0.09 0.09 -0.04 1.87 1.75 1x7aL1 LYS 106 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.70 1x7aL1 LYS 106 HG2 -0.11 -0.02 0.09 -0.04 1.46 1.39 1x7aL1 LYS 106 HG3 -0.23 0.01 0.15 -0.04 1.46 1.35 1x7aL1 LYS 106 HD2 -0.06 -0.05 0.04 -0.04 1.69 1.59 1x7aL1 LYS 106 HD3 -0.04 0.02 0.00 -0.04 1.68 1.63 1x7aL1 LYS 106 HE2 0.01 -0.00 0.04 -0.04 2.99 3.00 1x7aL1 LYS 106 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 1x7aL1 VAL 107 H -0.09 -0.00 0.19 -0.55 8.24 7.79 1x7aL1 VAL 107 HA -0.03 0.22 0.31 -0.75 4.13 3.87 1x7aL1 VAL 107 HB -0.02 -0.10 0.22 -0.04 2.12 2.17 1x7aL1 VAL 107 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 1x7aL1 VAL 107 HG23 -0.06 0.00 0.04 -0.04 0.95 0.89 1x7aL1 LEU 108 H -0.01 0.22 0.10 -0.55 8.37 8.14 1x7aL1 LEU 108 HA -0.00 0.03 0.43 -0.75 4.35 4.04 1x7aL1 LEU 108 HB2 -0.00 0.32 -0.25 -0.04 1.64 1.66 1x7aL1 LEU 108 HB3 0.01 -0.15 0.10 -0.04 1.64 1.57 1x7aL1 LEU 108 HG 0.01 -0.10 0.01 -0.04 1.64 1.51 1x7aL1 LEU 108 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1x7aL1 LEU 108 HD23 0.00 0.00 0.10 -0.04 0.89 0.96 1x7aL1 CYS 109 H -0.00 0.12 0.14 -0.55 8.50 8.21 1x7aL1 CYS 109 HA 0.01 0.36 0.86 -0.75 4.58 5.06 1x7aL1 CYS 109 HB2 -0.01 0.09 0.02 -0.04 2.97 3.03 1x7aL1 CYS 109 HB3 -0.03 -0.14 0.15 -0.04 2.97 2.91 1x7aL1 SER 110 H -0.04 0.24 0.29 -0.55 8.46 8.41 1x7aL1 SER 110 HA -0.03 -0.00 0.18 -0.75 4.49 3.88 1x7aL1 SER 110 HB2 0.05 -0.11 0.11 -0.04 3.95 3.95 1x7aL1 SER 110 HB3 0.02 0.14 0.27 -0.04 3.93 4.32 1x7aL1 CYS 111 H -0.02 0.27 0.10 -0.55 8.50 8.30 1x7aL1 CYS 111 HA -0.48 0.12 0.82 -0.75 4.58 4.28 1x7aL1 CYS 111 HB2 -0.00 0.17 -0.30 -0.04 2.97 2.80 1x7aL1 CYS 111 HB3 -0.11 -0.01 -0.11 -0.04 2.97 2.71 1x7aL1 THR 112 H -0.30 0.12 0.09 -0.55 8.28 7.63 1x7aL1 THR 112 HA 0.19 0.06 0.62 -0.75 4.39 4.50 1x7aL1 THR 112 HB 0.11 0.17 -0.08 -0.04 4.32 4.49 1x7aL1 THR 112 HG23 0.22 0.00 0.05 -0.04 1.22 1.45 1x7aL1 THR 113 H 0.10 0.12 0.14 -0.55 8.28 8.10 1x7aL1 THR 113 HA 0.07 0.05 0.53 -0.75 4.39 4.28 1x7aL1 THR 113 HB 0.06 0.04 -0.01 -0.04 4.32 4.36 1x7aL1 THR 113 HG23 0.05 0.02 0.09 -0.04 1.22 1.34 1x7aL1 GLY 114 H 0.06 0.20 0.17 -0.55 8.43 8.31 1x7aL1 GLY 114 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.77 1x7aL1 GLY 114 HA3 0.05 0.15 0.83 -0.51 4.01 4.53 1x7aL1 TYR 115 H 0.27 0.64 -0.15 -0.55 8.29 8.50 1x7aL1 TYR 115 HA -0.03 0.14 0.86 -0.75 4.56 4.78 1x7aL1 TYR 115 HB2 -0.07 -0.02 -0.04 -0.04 3.06 2.90 1x7aL1 TYR 115 HB3 -0.06 -0.06 -0.11 -0.04 2.98 2.71 1x7aL1 TYR 115 HD2 -0.04 0.01 -0.37 -0.04 7.15 6.71 1x7aL1 TYR 115 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.71 1x7aL1 ARG 116 H 0.09 0.62 0.20 -0.55 8.46 8.82 1x7aL1 ARG 116 HA 0.03 0.09 0.73 -0.75 4.34 4.43 1x7aL1 ARG 116 HB2 0.01 0.02 -0.14 -0.04 1.90 1.75 1x7aL1 ARG 116 HB3 0.00 0.12 -0.08 -0.04 1.80 1.81 1x7aL1 ARG 116 HG2 0.00 0.01 -0.44 -0.04 1.67 1.20 1x7aL1 ARG 116 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.57 1x7aL1 ARG 116 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1x7aL1 ARG 116 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1x7aL1 LEU 117 H 0.01 0.18 0.08 -0.55 8.37 8.08 1x7aL1 LEU 117 HA -0.01 0.06 0.34 -0.75 4.35 3.99 1x7aL1 LEU 117 HB2 -0.01 -0.09 -0.04 -0.04 1.64 1.46 1x7aL1 LEU 117 HB3 -0.00 0.06 0.12 -0.04 1.64 1.77 1x7aL1 LEU 117 HG -0.01 0.02 -0.24 -0.04 1.64 1.37 1x7aL1 LEU 117 HD13 -0.03 0.03 -0.43 -0.04 0.93 0.46 1x7aL1 LEU 117 HD23 -0.01 -0.01 -0.35 -0.04 0.89 0.47 1x7aL1 ALA 118 H -0.01 0.48 0.29 -0.55 8.40 8.61 1x7aL1 ALA 118 HA -0.00 0.14 0.33 -0.75 4.34 4.05 1x7aL1 ALA 118 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 1x7aL1 PRO 119 HA 0.01 0.24 0.59 -0.51 4.44 4.76 1x7aL1 PRO 119 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 1x7aL1 PRO 119 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1x7aL1 PRO 119 HG2 0.00 0.05 0.05 -0.04 2.03 2.10 1x7aL1 PRO 119 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1x7aL1 PRO 119 HD2 -0.00 -0.05 0.18 -0.04 3.68 3.77 1x7aL1 PRO 119 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 1x7aL1 ASP 120 H -0.00 0.04 -0.17 -0.55 8.40 7.72 1x7aL1 ASP 120 HA 0.01 0.15 0.43 -0.75 4.63 4.46 1x7aL1 ASP 120 HB2 -0.00 0.06 0.02 -0.04 2.71 2.74 1x7aL1 ASP 120 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 1x7aL1 GLN 121 H -0.00 -0.01 -0.51 -0.55 8.47 7.40 1x7aL1 GLN 121 HA -0.00 0.12 -0.02 -0.75 4.36 3.70 1x7aL1 GLN 121 HB2 0.01 0.16 -0.36 -0.04 2.15 1.92 1x7aL1 GLN 121 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 1x7aL1 GLN 121 HG2 0.01 0.10 -0.23 -0.04 2.40 2.24 1x7aL1 GLN 121 HG3 0.01 0.16 -0.37 -0.04 2.39 2.16 1x7aL1 GLN 121 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1x7aL1 GLN 121 HE22 0.02 0.09 -0.00 -0.04 7.69 7.76 1x7aL1 LYS 122 H -0.02 -0.13 0.02 -0.55 8.42 7.74 1x7aL1 LYS 122 HA -0.03 0.15 0.89 -0.75 4.32 4.57 1x7aL1 LYS 122 HB2 -0.03 -0.14 -0.08 -0.04 1.87 1.58 1x7aL1 LYS 122 HB3 -0.04 0.11 -0.08 -0.04 1.79 1.75 1x7aL1 LYS 122 HG2 -0.02 0.04 -0.21 -0.04 1.46 1.23 1x7aL1 LYS 122 HG3 -0.01 0.05 -0.35 -0.04 1.46 1.11 1x7aL1 LYS 122 HD2 -0.04 -0.09 -0.06 -0.04 1.69 1.46 1x7aL1 LYS 122 HD3 -0.02 0.06 -0.03 -0.04 1.68 1.66 1x7aL1 LYS 122 HE2 0.01 0.04 -0.26 -0.04 2.99 2.74 1x7aL1 LYS 122 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 1x7aL1 SER 123 H -0.03 0.01 0.10 -0.55 8.46 7.99 1x7aL1 SER 123 HA -0.05 0.15 0.75 -0.75 4.49 4.58 1x7aL1 SER 123 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.86 1x7aL1 SER 123 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 1x7aL1 CYS 124 H -0.05 0.22 0.14 -0.55 8.50 8.26 1x7aL1 CYS 124 HA -0.00 0.18 0.73 -0.75 4.58 4.73 1x7aL1 CYS 124 HB2 -0.13 0.04 0.03 -0.04 2.97 2.87 1x7aL1 CYS 124 HB3 -0.02 0.02 -0.10 -0.04 2.97 2.83 1x7aL1 LYS 125 H 0.06 0.80 0.31 -0.55 8.42 9.03 1x7aL1 LYS 125 HA 0.06 0.17 0.85 -0.75 4.32 4.64 1x7aL1 LYS 125 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1x7aL1 LYS 125 HB3 -0.01 0.19 -0.04 -0.04 1.79 1.89 1x7aL1 LYS 125 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1x7aL1 LYS 125 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 1x7aL1 LYS 125 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 1x7aL1 LYS 125 HD3 -0.00 -0.14 -0.02 -0.04 1.68 1.48 1x7aL1 LYS 125 HE2 -0.01 0.11 -0.05 -0.04 2.99 3.00 1x7aL1 LYS 125 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1x7aL1 PRO 126 HA -0.60 0.02 0.54 -0.51 4.44 3.89 1x7aL1 PRO 126 HB2 -0.16 0.05 0.09 -0.04 2.28 2.22 1x7aL1 PRO 126 HB3 -0.33 0.08 0.13 -0.04 2.02 1.85 1x7aL1 PRO 126 HG2 -0.09 0.07 0.09 -0.04 2.03 2.06 1x7aL1 PRO 126 HG3 -0.21 0.02 0.04 -0.04 2.03 1.84 1x7aL1 PRO 126 HD2 -0.02 0.11 0.22 -0.04 3.68 3.95 1x7aL1 PRO 126 HD3 0.09 0.17 0.12 -0.04 3.65 3.99 1x7aL1 ALA 127 H -0.22 0.65 0.41 -0.55 8.40 8.69 1x7aL1 ALA 127 HA -0.06 0.17 0.75 -0.75 4.34 4.44 1x7aL1 ALA 127 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.18 1x7aL1 VAL 128 H -0.14 0.21 0.13 -0.55 8.24 7.89 1x7aL1 VAL 128 HA -0.04 0.17 0.52 -0.75 4.13 4.03 1x7aL1 VAL 128 HB -0.01 0.00 0.13 -0.04 2.12 2.21 1x7aL1 VAL 128 HG13 -0.03 0.04 -0.21 -0.04 0.97 0.73 1x7aL1 VAL 128 HG23 -0.04 -0.06 -0.22 -0.04 0.95 0.60 1x7aL1 PRO 129 HA -0.10 0.09 0.38 -0.51 4.44 4.30 1x7aL1 PRO 129 HB2 0.17 -0.02 0.13 -0.04 2.28 2.53 1x7aL1 PRO 129 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1x7aL1 PRO 129 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 1x7aL1 PRO 129 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1x7aL1 PRO 129 HD2 0.02 0.10 0.20 -0.04 3.68 3.96 1x7aL1 PRO 129 HD3 -0.01 0.19 0.08 -0.04 3.65 3.87 1x7aL1 PHE 130 H 0.13 0.07 -0.19 -0.55 8.34 7.80 1x7aL1 PHE 130 HA -0.03 0.28 0.75 -0.75 4.62 4.86 1x7aL1 PHE 130 HB2 -0.02 -0.07 0.09 -0.04 3.15 3.12 1x7aL1 PHE 130 HB3 -0.01 0.00 0.10 -0.04 3.06 3.11 1x7aL1 PHE 130 HD2 -0.01 -0.00 -0.08 -0.04 7.28 7.14 1x7aL1 PHE 130 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 1x7aL1 PHE 130 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1x7aL1 PRO 131 HA -0.08 0.03 -0.08 -0.51 4.44 3.80 1x7aL1 PRO 131 HB2 -0.56 0.02 -0.13 -0.04 2.28 1.57 1x7aL1 PRO 131 HB3 -0.43 0.03 -0.01 -0.04 2.02 1.57 1x7aL1 PRO 131 HG2 -0.03 -0.00 -0.08 -0.04 2.03 1.88 1x7aL1 PRO 131 HG3 -0.18 0.09 0.05 -0.04 2.03 1.95 1x7aL1 PRO 131 HD2 0.01 0.05 0.03 -0.04 3.68 3.73 1x7aL1 PRO 131 HD3 -0.19 0.29 0.28 -0.04 3.65 3.98 1x7aL1 CYS 132 H 0.13 0.11 0.08 -0.55 8.50 8.28 1x7aL1 CYS 132 HA 0.10 0.02 0.13 -0.75 4.58 4.08 1x7aL1 CYS 132 HB2 0.16 0.00 0.01 -0.04 2.97 3.10 1x7aL1 CYS 132 HB3 0.10 -0.00 0.04 -0.04 2.97 3.07 1x7aL1 GLY 133 H 0.08 0.14 0.16 -0.55 8.43 8.26 1x7aL1 GLY 133 HA2 0.05 -0.03 0.32 -0.51 4.01 3.84 1x7aL1 GLY 133 HA3 0.05 0.06 0.34 -0.51 4.01 3.96 1x7aL1 ARG 134 H 0.09 0.30 -0.26 -0.55 8.46 8.04 1x7aL1 ARG 134 HA 0.03 0.13 0.89 -0.75 4.34 4.64 1x7aL1 ARG 134 HB2 0.06 0.03 -0.05 -0.04 1.90 1.90 1x7aL1 ARG 134 HB3 0.02 0.10 -0.03 -0.04 1.80 1.85 1x7aL1 ARG 134 HG2 0.09 0.03 -0.13 -0.04 1.67 1.62 1x7aL1 ARG 134 HG3 0.20 0.01 -0.21 -0.04 1.67 1.63 1x7aL1 ARG 134 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.17 1x7aL1 ARG 134 HD3 0.13 -0.03 -0.04 -0.04 3.22 3.24 1x7aL1 VAL 135 H 0.01 0.14 0.06 -0.55 8.24 7.90 1x7aL1 VAL 135 HA 0.05 0.08 0.71 -0.75 4.13 4.21 1x7aL1 VAL 135 HB 0.02 0.05 0.10 -0.04 2.12 2.25 1x7aL1 VAL 135 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 1x7aL1 VAL 135 HG23 0.04 -0.03 -0.06 -0.04 0.95 0.85 1x7aL1 SER 136 H 0.08 0.01 0.10 -0.55 8.46 8.10 1x7aL1 SER 136 HA 0.07 0.26 0.71 -0.75 4.49 4.77 1x7aL1 SER 136 HB2 0.16 0.04 -0.10 -0.04 3.95 4.01 1x7aL1 SER 136 HB3 0.14 -0.00 -0.04 -0.04 3.93 3.98 1x7aL1 VAL 137 H 0.07 -0.01 0.07 -0.55 8.24 7.81 1x7aL1 VAL 137 HA 0.05 0.17 0.69 -0.75 4.13 4.29 1x7aL1 VAL 137 HB 0.04 -0.10 0.17 -0.04 2.12 2.19 1x7aL1 VAL 137 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 1x7aL1 VAL 137 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 1x7aL1 SER 138 H 0.05 0.05 -0.13 -0.55 8.46 7.88 1x7aL1 SER 138 HA 0.05 0.15 0.04 -0.75 4.49 3.97 1x7aL1 SER 138 HB2 0.04 0.03 0.11 -0.04 3.95 4.10 1x7aL1 SER 138 HB3 0.04 -0.03 -0.01 -0.04 3.93 3.89 1x7aL1 HIS 139 H 0.08 0.42 -0.05 -0.55 8.41 8.32 1x7aL1 HIS 139 HA -0.00 0.41 0.34 -0.75 4.63 4.63 1x7aL1 HIS 139 HB2 0.00 0.02 -0.31 -0.04 3.26 2.93 1x7aL1 HIS 139 HB3 -0.01 0.01 -0.16 -0.04 3.20 3.00 1x7aL1 HIS 139 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.85 1x7aL1 HIS 139 HE1 -0.01 -0.08 0.01 -0.04 7.75 7.63 1x7aL1 SER 140 H 0.04 0.20 0.08 -0.55 8.46 8.24 1x7aL1 SER 140 HA -0.07 0.14 0.57 -0.75 4.49 4.38 1x7aL1 SER 140 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 1x7aL1 SER 140 HB3 -0.02 -0.02 0.15 -0.04 3.93 4.00 1x7aL1 PRO 141 HA -0.07 0.06 0.48 -0.51 4.44 4.40 1x7aL1 PRO 141 HB2 -0.05 0.04 0.00 -0.04 2.28 2.24 1x7aL1 PRO 141 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1x7aL1 PRO 141 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1x7aL1 PRO 141 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 1x7aL1 PRO 141 HD2 -0.03 0.06 0.34 -0.04 3.68 4.00 1x7aL1 PRO 141 HD3 -0.02 0.11 -0.32 -0.04 3.65 3.38 1x7aL1 THR 142 H -0.09 0.14 -0.23 -0.55 8.28 7.55 1x7aL1 THR 142 HA -0.26 0.22 0.63 -0.75 4.39 4.22 1x7aL1 THR 142 HB -0.07 -0.05 0.17 -0.04 4.32 4.33 1x7aL1 THR 142 HG23 -0.08 -0.00 0.04 -0.04 1.22 1.13 1x7aL1 THR 143 H -0.26 0.71 -0.07 -0.55 8.28 8.11 1x7aL1 THR 143 HA -0.04 0.13 0.85 -0.75 4.39 4.57 1x7aL1 THR 143 HB -0.01 -0.06 -0.28 -0.04 4.32 3.93 1x7aL1 THR 143 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 1x7aL1 LEU 144 H 0.02 0.16 0.12 -0.55 8.37 8.12 1x7aL1 LEU 144 HA 0.14 0.29 0.74 -0.75 4.35 4.78 1x7aL1 LEU 144 HB2 0.04 -0.04 0.00 -0.04 1.64 1.60 1x7aL1 LEU 144 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.53 1x7aL1 LEU 144 HG 0.05 -0.02 -0.05 -0.04 1.64 1.59 1x7aL1 LEU 144 HD13 0.15 0.05 0.10 -0.04 0.93 1.18 1x7aL1 LEU 144 HD23 0.06 0.03 -0.36 -0.04 0.89 0.58 1x7aL1 THR 145 H 0.05 0.26 0.07 -0.55 8.28 8.11 1x7aL1 THR 145 HA 0.03 0.05 0.54 -0.75 4.39 4.25 1x7aL1 THR 145 HB 0.02 0.01 0.23 -0.04 4.32 4.53 1x7aL1 THR 145 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 1x7aL1 ARG 146 H 0.02 0.42 0.18 -0.55 8.46 8.53 1x7aL1 ARG 146 HA 0.01 0.13 0.34 -0.75 4.34 4.06 1x7aL1 ARG 146 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 1x7aL1 ARG 146 HB3 0.01 0.05 0.06 -0.04 1.80 1.89 1x7aL1 ARG 146 HG2 0.01 0.03 0.12 -0.04 1.67 1.79 1x7aL1 ARG 146 HG3 0.01 -0.02 0.05 -0.04 1.67 1.66 1x7aL1 ARG 146 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1x7aL1 ARG 146 HD3 0.01 0.02 0.04 -0.04 3.22 3.25