============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 8 1.000 2.142 -13.182 -2.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rqsA9 ALA 47 HA 0.01 -0.09 0.13 -0.75 4.34 3.64 1rqsA9 ALA 47 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 1rqsA9 ALA 48 H 0.01 0.04 0.10 -0.55 8.40 8.00 1rqsA9 ALA 48 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 1rqsA9 ALA 48 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1rqsA9 GLU 49 H 0.02 0.02 0.07 -0.55 8.60 8.16 1rqsA9 GLU 49 HA 0.00 0.30 0.89 -0.75 4.29 4.73 1rqsA9 GLU 49 HB2 -0.00 -0.05 -0.04 -0.04 2.09 1.95 1rqsA9 GLU 49 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 1rqsA9 GLU 49 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.23 1rqsA9 GLU 49 HG3 0.00 0.08 -0.57 -0.04 2.34 1.82 1rqsA9 GLU 50 H -0.00 0.19 0.06 -0.55 8.60 8.31 1rqsA9 GLU 50 HA 0.02 0.15 0.60 -0.75 4.29 4.30 1rqsA9 GLU 50 HB2 -0.00 0.01 0.19 -0.04 2.09 2.25 1rqsA9 GLU 50 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 1rqsA9 GLU 50 HG2 0.01 0.03 -0.08 -0.04 2.34 2.25 1rqsA9 GLU 50 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1rqsA9 LYS 51 H 0.03 0.46 -0.01 -0.55 8.42 8.35 1rqsA9 LYS 51 HA -0.07 0.15 0.91 -0.75 4.32 4.55 1rqsA9 LYS 51 HB2 -0.07 0.01 -0.11 -0.04 1.87 1.66 1rqsA9 LYS 51 HB3 0.02 0.03 0.12 -0.04 1.79 1.92 1rqsA9 LYS 51 HG2 -0.73 -0.07 -0.22 -0.04 1.46 0.40 1rqsA9 LYS 51 HG3 -0.34 0.04 -0.01 -0.04 1.46 1.10 1rqsA9 LYS 51 HD2 -0.15 0.02 -0.03 -0.04 1.69 1.48 1rqsA9 LYS 51 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 1rqsA9 LYS 51 HE2 -1.23 -0.01 -0.08 -0.04 2.99 1.62 1rqsA9 LYS 51 HE3 -0.37 0.03 -0.01 -0.04 2.99 2.60 1rqsA9 THR 52 H -0.02 0.26 0.03 -0.55 8.28 8.00 1rqsA9 THR 52 HA 0.25 0.12 0.78 -0.75 4.39 4.79 1rqsA9 THR 52 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 1rqsA9 THR 52 HG23 0.06 0.01 -0.31 -0.04 1.22 0.94 1rqsA9 GLU 53 H -0.17 0.12 -0.12 -0.55 8.60 7.88 1rqsA9 GLU 53 HA 0.06 0.26 0.83 -0.75 4.29 4.67 1rqsA9 GLU 53 HB2 -0.09 -0.02 0.14 -0.04 2.09 2.08 1rqsA9 GLU 53 HB3 -0.04 -0.00 0.06 -0.04 1.99 1.97 1rqsA9 GLU 53 HG2 0.01 0.15 -0.08 -0.04 2.34 2.38 1rqsA9 GLU 53 HG3 -0.01 -0.11 -0.42 -0.04 2.34 1.77 1rqsA9 PHE 54 H 0.29 0.61 0.05 -0.55 8.34 8.75 1rqsA9 PHE 54 HA 0.00 0.27 0.93 -0.75 4.62 5.07 1rqsA9 PHE 54 HB2 0.00 0.07 -0.07 -0.04 3.15 3.11 1rqsA9 PHE 54 HB3 0.00 0.06 -0.10 -0.04 3.06 2.98 1rqsA9 PHE 54 HD2 0.00 0.04 -0.17 -0.04 7.28 7.11 1rqsA9 PHE 54 HE2 0.00 0.12 -0.08 -0.04 7.38 7.38 1rqsA9 PHE 54 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 1rqsA9 ASP 55 H 0.09 0.75 0.21 -0.55 8.40 8.90 1rqsA9 ASP 55 HA 0.06 0.11 0.95 -0.75 4.63 4.99 1rqsA9 ASP 55 HB2 0.03 -0.06 0.10 -0.04 2.71 2.73 1rqsA9 ASP 55 HB3 0.02 0.15 0.15 -0.04 2.70 2.99 1rqsA9 VAL 56 H 0.04 0.41 0.22 -0.55 8.24 8.36 1rqsA9 VAL 56 HA 0.04 0.33 1.13 -0.75 4.13 4.88 1rqsA9 VAL 56 HB 0.02 -0.08 0.16 -0.04 2.12 2.18 1rqsA9 VAL 56 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1rqsA9 VAL 56 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 1rqsA9 ILE 57 H 0.02 0.71 0.38 -0.55 8.25 8.82 1rqsA9 ILE 57 HA 0.01 0.11 1.15 -0.75 4.18 4.70 1rqsA9 ILE 57 HB 0.02 -0.02 0.06 -0.04 1.89 1.90 1rqsA9 ILE 57 HG12 0.01 0.01 -0.13 -0.04 1.49 1.34 1rqsA9 ILE 57 HG13 0.01 0.06 -0.12 -0.04 1.21 1.13 1rqsA9 ILE 57 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 1rqsA9 ILE 57 HD13 0.02 0.02 -0.36 -0.04 0.88 0.52 1rqsA9 LEU 58 H 0.01 0.76 0.33 -0.55 8.37 8.93 1rqsA9 LEU 58 HA 0.01 0.14 0.99 -0.75 4.35 4.73 1rqsA9 LEU 58 HB2 0.01 -0.02 -0.07 -0.04 1.64 1.52 1rqsA9 LEU 58 HB3 0.01 -0.00 0.08 -0.04 1.64 1.68 1rqsA9 LEU 58 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 1rqsA9 LEU 58 HD13 0.00 -0.02 -0.45 -0.04 0.93 0.42 1rqsA9 LEU 58 HD23 0.00 0.02 -0.14 -0.04 0.89 0.74 1rqsA9 LYS 59 H 0.01 0.43 0.20 -0.55 8.42 8.51 1rqsA9 LYS 59 HA 0.00 0.11 0.66 -0.75 4.32 4.33 1rqsA9 LYS 59 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1rqsA9 LYS 59 HB3 0.00 0.02 -0.04 -0.04 1.79 1.73 1rqsA9 LYS 59 HG2 0.01 -0.09 -0.32 -0.04 1.46 1.02 1rqsA9 LYS 59 HG3 0.01 0.04 -0.28 -0.04 1.46 1.18 1rqsA9 LYS 59 HD2 0.01 0.05 -0.06 -0.04 1.69 1.65 1rqsA9 LYS 59 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.46 1rqsA9 LYS 59 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1rqsA9 LYS 59 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1rqsA9 ALA 60 H 0.00 0.43 0.23 -0.55 8.40 8.52 1rqsA9 ALA 60 HA 0.00 0.23 0.87 -0.75 4.34 4.70 1rqsA9 ALA 60 HB3 0.00 0.01 0.02 -0.04 1.41 1.39 1rqsA9 ALA 61 H 0.00 0.27 0.13 -0.55 8.40 8.25 1rqsA9 ALA 61 HA 0.00 0.07 0.40 -0.75 4.34 4.06 1rqsA9 ALA 61 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1rqsA9 GLY 62 H 0.00 -0.02 -0.23 -0.55 8.43 7.64 1rqsA9 GLY 62 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1rqsA9 GLY 62 HA3 0.00 0.39 0.58 -0.51 4.01 4.47 1rqsA9 ALA 63 H 0.00 0.32 0.16 -0.55 8.40 8.34 1rqsA9 ALA 63 HA 0.00 0.09 0.65 -0.75 4.34 4.33 1rqsA9 ALA 63 HB3 0.00 0.02 0.18 -0.04 1.41 1.57 1rqsA9 ASN 64 H 0.00 0.30 -1.00 -0.55 8.53 7.28 1rqsA9 ASN 64 HA 0.00 0.10 0.64 -0.75 4.76 4.74 1rqsA9 ASN 64 HB2 -0.00 0.26 -0.25 -0.04 2.88 2.85 1rqsA9 ASN 64 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 1rqsA9 ASN 64 HD21 -0.00 -0.09 0.11 -0.04 7.03 7.00 1rqsA9 ASN 64 HD22 -0.00 0.63 0.21 -0.04 7.74 8.54 1rqsA9 LYS 65 H 0.00 0.25 -0.02 -0.55 8.42 8.09 1rqsA9 LYS 65 HA 0.00 0.08 0.34 -0.75 4.32 3.99 1rqsA9 LYS 65 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1rqsA9 LYS 65 HB3 0.00 0.02 -0.03 -0.04 1.79 1.75 1rqsA9 LYS 65 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1rqsA9 LYS 65 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 1rqsA9 LYS 65 HD2 0.00 0.03 -0.00 -0.04 1.69 1.67 1rqsA9 LYS 65 HD3 0.00 0.05 0.02 -0.04 1.68 1.72 1rqsA9 LYS 65 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1rqsA9 LYS 65 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1rqsA9 VAL 66 H 0.00 0.07 -0.39 -0.55 8.24 7.37 1rqsA9 VAL 66 HA 0.00 0.09 0.32 -0.75 4.13 3.79 1rqsA9 VAL 66 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 1rqsA9 VAL 66 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.83 1rqsA9 VAL 66 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 1rqsA9 ALA 67 H -0.00 0.15 -0.09 -0.55 8.40 7.91 1rqsA9 ALA 67 HA -0.00 0.04 0.30 -0.75 4.34 3.93 1rqsA9 ALA 67 HB3 -0.00 0.06 0.06 -0.04 1.41 1.49 1rqsA9 VAL 68 H 0.00 0.46 -0.34 -0.55 8.24 7.81 1rqsA9 VAL 68 HA 0.00 0.02 0.33 -0.75 4.13 3.72 1rqsA9 VAL 68 HB 0.00 0.03 0.14 -0.04 2.12 2.25 1rqsA9 VAL 68 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1rqsA9 VAL 68 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1rqsA9 ILE 69 H 0.00 0.74 -0.00 -0.55 8.25 8.44 1rqsA9 ILE 69 HA 0.00 -0.04 0.30 -0.75 4.18 3.68 1rqsA9 ILE 69 HB 0.00 0.17 0.19 -0.04 1.89 2.21 1rqsA9 ILE 69 HG12 0.00 -0.04 -0.06 -0.04 1.49 1.35 1rqsA9 ILE 69 HG13 0.00 -0.02 0.09 -0.04 1.21 1.24 1rqsA9 ILE 69 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 1rqsA9 ILE 69 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 1rqsA9 LYS 70 H 0.00 0.49 -0.55 -0.55 8.42 7.81 1rqsA9 LYS 70 HA 0.00 -0.02 0.39 -0.75 4.32 3.94 1rqsA9 LYS 70 HB2 -0.00 0.16 0.16 -0.04 1.87 2.14 1rqsA9 LYS 70 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.68 1rqsA9 LYS 70 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1rqsA9 LYS 70 HG3 0.00 0.09 -0.04 -0.04 1.46 1.47 1rqsA9 LYS 70 HD2 -0.00 -0.05 -0.17 -0.04 1.69 1.43 1rqsA9 LYS 70 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.59 1rqsA9 LYS 70 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1rqsA9 LYS 70 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.85 1rqsA9 ALA 71 H 0.00 0.73 0.10 -0.55 8.40 8.68 1rqsA9 ALA 71 HA -0.00 -0.00 0.35 -0.75 4.34 3.94 1rqsA9 ALA 71 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1rqsA9 VAL 72 H 0.00 0.75 -0.19 -0.55 8.24 8.25 1rqsA9 VAL 72 HA 0.00 0.03 0.36 -0.75 4.13 3.77 1rqsA9 VAL 72 HB 0.00 0.09 0.16 -0.04 2.12 2.32 1rqsA9 VAL 72 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1rqsA9 VAL 72 HG23 0.00 -0.03 -0.14 -0.04 0.95 0.74 1rqsA9 ARG 73 H 0.00 0.68 0.09 -0.55 8.46 8.69 1rqsA9 ARG 73 HA 0.00 -0.26 0.40 -0.75 4.34 3.73 1rqsA9 ARG 73 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 1rqsA9 ARG 73 HB3 0.00 0.12 0.09 -0.04 1.80 1.97 1rqsA9 ARG 73 HG2 0.00 0.03 -0.13 -0.04 1.67 1.52 1rqsA9 ARG 73 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 1rqsA9 ARG 73 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1rqsA9 ARG 73 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.08 1rqsA9 GLY 74 H 0.00 0.50 -0.69 -0.55 8.43 7.69 1rqsA9 GLY 74 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 1rqsA9 GLY 74 HA3 0.00 0.03 0.25 -0.51 4.01 3.77 1rqsA9 ALA 75 H 0.00 0.59 -0.04 -0.55 8.40 8.40 1rqsA9 ALA 75 HA 0.00 0.03 0.60 -0.75 4.34 4.22 1rqsA9 ALA 75 HB3 0.00 -0.04 0.11 -0.04 1.41 1.45 1rqsA9 THR 76 H 0.00 0.27 -0.24 -0.55 8.28 7.76 1rqsA9 THR 76 HA 0.00 0.18 0.94 -0.75 4.39 4.76 1rqsA9 THR 76 HB 0.00 -0.05 0.01 -0.04 4.32 4.25 1rqsA9 THR 76 HG23 0.00 0.02 -0.10 -0.04 1.22 1.10 1rqsA9 GLY 77 H 0.00 -0.13 0.27 -0.55 8.43 8.02 1rqsA9 GLY 77 HA2 0.00 0.14 0.38 -0.51 4.01 4.02 1rqsA9 GLY 77 HA3 0.00 0.17 0.90 -0.51 4.01 4.57 1rqsA9 LEU 78 H 0.00 -0.09 0.13 -0.55 8.37 7.87 1rqsA9 LEU 78 HA 0.00 0.10 0.48 -0.75 4.35 4.18 1rqsA9 LEU 78 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1rqsA9 LEU 78 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 1rqsA9 LEU 78 HG 0.00 -0.00 -0.05 -0.04 1.64 1.54 1rqsA9 LEU 78 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1rqsA9 LEU 78 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1rqsA9 GLY 79 H 0.00 0.10 0.16 -0.55 8.43 8.14 1rqsA9 GLY 79 HA2 0.00 0.14 0.40 -0.51 4.01 4.05 1rqsA9 GLY 79 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 1rqsA9 LEU 80 H 0.00 0.19 0.17 -0.55 8.37 8.19 1rqsA9 LEU 80 HA 0.00 0.14 0.36 -0.75 4.35 4.09 1rqsA9 LEU 80 HB2 0.00 0.05 0.17 -0.04 1.64 1.82 1rqsA9 LEU 80 HB3 0.00 -0.03 0.08 -0.04 1.64 1.65 1rqsA9 LEU 80 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 1rqsA9 LEU 80 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1rqsA9 LEU 80 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1rqsA9 LYS 81 H 0.00 0.06 -0.27 -0.55 8.42 7.66 1rqsA9 LYS 81 HA 0.00 0.10 0.40 -0.75 4.32 4.06 1rqsA9 LYS 81 HB2 0.00 0.04 0.07 -0.04 1.87 1.95 1rqsA9 LYS 81 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 1rqsA9 LYS 81 HG2 0.00 0.02 -0.23 -0.04 1.46 1.20 1rqsA9 LYS 81 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 1rqsA9 LYS 81 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1rqsA9 LYS 81 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1rqsA9 LYS 81 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1rqsA9 LYS 81 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1rqsA9 GLU 82 H 0.00 0.02 -0.10 -0.55 8.60 7.97 1rqsA9 GLU 82 HA 0.00 0.04 0.28 -0.75 4.29 3.85 1rqsA9 GLU 82 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 1rqsA9 GLU 82 HB3 0.00 0.06 -0.01 -0.04 1.99 1.99 1rqsA9 GLU 82 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1rqsA9 GLU 82 HG3 0.00 -0.08 0.10 -0.04 2.34 2.32 1rqsA9 ALA 83 H 0.00 0.69 -0.50 -0.55 8.40 8.04 1rqsA9 ALA 83 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 1rqsA9 ALA 83 HB3 0.00 0.03 0.02 -0.04 1.41 1.41 1rqsA9 LYS 84 H 0.00 0.59 0.04 -0.55 8.42 8.49 1rqsA9 LYS 84 HA 0.00 -0.04 0.42 -0.75 4.32 3.95 1rqsA9 LYS 84 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 1rqsA9 LYS 84 HB3 0.00 0.02 0.23 -0.04 1.79 2.00 1rqsA9 LYS 84 HG2 0.00 0.01 -0.18 -0.04 1.46 1.25 1rqsA9 LYS 84 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 1rqsA9 LYS 84 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1rqsA9 LYS 84 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1rqsA9 LYS 84 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1rqsA9 LYS 84 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1rqsA9 ASP 85 H 0.00 0.65 -0.07 -0.55 8.40 8.43 1rqsA9 ASP 85 HA 0.00 0.01 0.26 -0.75 4.63 4.14 1rqsA9 ASP 85 HB2 0.00 0.09 0.06 -0.04 2.71 2.82 1rqsA9 ASP 85 HB3 0.00 0.01 -0.06 -0.04 2.70 2.61 1rqsA9 LEU 86 H 0.00 0.65 -0.18 -0.55 8.37 8.30 1rqsA9 LEU 86 HA 0.00 0.02 0.30 -0.75 4.35 3.91 1rqsA9 LEU 86 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1rqsA9 LEU 86 HB3 0.00 0.13 0.19 -0.04 1.64 1.91 1rqsA9 LEU 86 HG 0.00 -0.02 -0.09 -0.04 1.64 1.49 1rqsA9 LEU 86 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1rqsA9 LEU 86 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.56 1rqsA9 VAL 87 H 0.00 0.60 -0.09 -0.55 8.24 8.21 1rqsA9 VAL 87 HA 0.00 -0.02 0.29 -0.75 4.13 3.65 1rqsA9 VAL 87 HB 0.00 0.15 0.17 -0.04 2.12 2.40 1rqsA9 VAL 87 HG13 0.00 -0.04 -0.06 -0.04 0.97 0.84 1rqsA9 VAL 87 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 1rqsA9 GLU 88 H 0.00 0.59 -0.24 -0.55 8.60 8.40 1rqsA9 GLU 88 HA 0.00 -0.04 0.42 -0.75 4.29 3.91 1rqsA9 GLU 88 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 1rqsA9 GLU 88 HB3 0.00 -0.07 0.08 -0.04 1.99 1.97 1rqsA9 GLU 88 HG2 0.00 -0.06 0.03 -0.04 2.34 2.27 1rqsA9 GLU 88 HG3 0.00 0.09 0.02 -0.04 2.34 2.40 1rqsA9 SER 89 H 0.00 0.45 -0.58 -0.55 8.46 7.79 1rqsA9 SER 89 HA 0.00 0.11 0.86 -0.75 4.49 4.70 1rqsA9 SER 89 HB2 0.00 -0.09 0.14 -0.04 3.95 3.95 1rqsA9 SER 89 HB3 0.00 -0.08 -0.02 -0.04 3.93 3.79 1rqsA9 ALA 90 H 0.00 0.25 -0.41 -0.55 8.40 7.69 1rqsA9 ALA 90 HA 0.00 -0.16 0.11 -0.75 4.34 3.54 1rqsA9 ALA 90 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1rqsA9 PRO 91 HA 0.00 0.27 0.59 -0.51 4.44 4.79 1rqsA9 PRO 91 HB2 0.01 -0.06 -0.05 -0.04 2.28 2.13 1rqsA9 PRO 91 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 1rqsA9 PRO 91 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 1rqsA9 PRO 91 HG3 0.00 -0.03 0.07 -0.04 2.03 2.03 1rqsA9 PRO 91 HD2 0.00 0.08 0.27 -0.04 3.68 3.99 1rqsA9 PRO 91 HD3 0.00 0.07 0.31 -0.04 3.65 3.99 1rqsA9 ALA 92 H 0.01 0.41 0.33 -0.55 8.40 8.60 1rqsA9 ALA 92 HA 0.00 0.23 0.84 -0.75 4.34 4.65 1rqsA9 ALA 92 HB3 0.00 0.06 -0.15 -0.04 1.41 1.28 1rqsA9 ALA 93 H 0.01 0.22 0.10 -0.55 8.40 8.18 1rqsA9 ALA 93 HA 0.01 0.08 0.86 -0.75 4.34 4.54 1rqsA9 ALA 93 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1rqsA9 LEU 94 H 0.01 0.47 0.42 -0.55 8.37 8.73 1rqsA9 LEU 94 HA 0.01 0.09 0.61 -0.75 4.35 4.31 1rqsA9 LEU 94 HB2 0.01 0.12 0.02 -0.04 1.64 1.75 1rqsA9 LEU 94 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1rqsA9 LEU 94 HG 0.01 -0.04 -0.16 -0.04 1.64 1.40 1rqsA9 LEU 94 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1rqsA9 LEU 94 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1rqsA9 LYS 95 H 0.02 0.47 0.30 -0.55 8.42 8.66 1rqsA9 LYS 95 HA 0.01 0.23 0.69 -0.75 4.32 4.50 1rqsA9 LYS 95 HB2 0.03 -0.11 -0.04 -0.04 1.87 1.71 1rqsA9 LYS 95 HB3 0.02 0.07 0.04 -0.04 1.79 1.88 1rqsA9 LYS 95 HG2 0.01 0.32 -0.53 -0.04 1.46 1.22 1rqsA9 LYS 95 HG3 0.01 -0.12 -0.32 -0.04 1.46 1.00 1rqsA9 LYS 95 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1rqsA9 LYS 95 HD3 0.01 -0.08 -0.13 -0.04 1.68 1.45 1rqsA9 LYS 95 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1rqsA9 LYS 95 HE3 0.01 0.11 -0.04 -0.04 2.99 3.03 1rqsA9 GLU 96 H 0.02 0.32 0.07 -0.55 8.60 8.46 1rqsA9 GLU 96 HA 0.02 0.06 0.95 -0.75 4.29 4.57 1rqsA9 GLU 96 HB2 0.01 0.05 0.03 -0.04 2.09 2.14 1rqsA9 GLU 96 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 1rqsA9 GLU 96 HG2 0.01 0.04 -0.14 -0.04 2.34 2.21 1rqsA9 GLU 96 HG3 0.01 -0.04 -0.50 -0.04 2.34 1.76 1rqsA9 GLY 97 H 0.03 0.10 -0.20 -0.55 8.43 7.81 1rqsA9 GLY 97 HA2 0.02 -0.10 0.13 -0.51 4.01 3.56 1rqsA9 GLY 97 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 1rqsA9 VAL 98 H 0.09 0.64 0.11 -0.55 8.24 8.52 1rqsA9 VAL 98 HA 0.05 0.25 0.95 -0.75 4.13 4.62 1rqsA9 VAL 98 HB 0.03 -0.07 0.07 -0.04 2.12 2.11 1rqsA9 VAL 98 HG13 0.03 0.02 -0.21 -0.04 0.97 0.76 1rqsA9 VAL 98 HG23 0.05 -0.00 -0.17 -0.04 0.95 0.79 1rqsA9 SER 99 H 0.04 0.15 0.16 -0.55 8.46 8.26 1rqsA9 SER 99 HA 0.08 0.20 0.42 -0.75 4.49 4.44 1rqsA9 SER 99 HB2 0.01 -0.07 0.12 -0.04 3.95 3.96 1rqsA9 SER 99 HB3 0.02 0.16 0.17 -0.04 3.93 4.24 1rqsA9 LYS 100 H -0.00 0.23 0.19 -0.55 8.42 8.29 1rqsA9 LYS 100 HA -0.45 0.11 0.36 -0.75 4.32 3.59 1rqsA9 LYS 100 HB2 -0.66 0.08 0.12 -0.04 1.87 1.38 1rqsA9 LYS 100 HB3 -0.25 0.01 0.11 -0.04 1.79 1.62 1rqsA9 LYS 100 HG2 -0.60 -0.07 0.02 -0.04 1.46 0.78 1rqsA9 LYS 100 HG3 -1.53 0.05 0.00 -0.04 1.46 -0.06 1rqsA9 LYS 100 HD2 -0.26 0.04 -0.04 -0.04 1.69 1.39 1rqsA9 LYS 100 HD3 -0.22 0.05 -0.01 -0.04 1.68 1.45 1rqsA9 LYS 100 HE2 -0.14 -0.04 -0.17 -0.04 2.99 2.59 1rqsA9 LYS 100 HE3 -0.19 -0.07 -0.34 -0.04 2.99 2.35 1rqsA9 ASP 101 H -0.07 0.10 -0.13 -0.55 8.40 7.75 1rqsA9 ASP 101 HA -0.08 0.12 0.28 -0.75 4.63 4.19 1rqsA9 ASP 101 HB2 -0.03 -0.04 0.04 -0.04 2.71 2.64 1rqsA9 ASP 101 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.69 1rqsA9 ASP 102 H -0.03 0.06 -0.38 -0.55 8.40 7.50 1rqsA9 ASP 102 HA -0.02 0.10 0.36 -0.75 4.63 4.32 1rqsA9 ASP 102 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 1rqsA9 ASP 102 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 1rqsA9 ALA 103 H -0.05 0.51 -0.23 -0.55 8.40 8.09 1rqsA9 ALA 103 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1rqsA9 ALA 103 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.30 1rqsA9 GLU 104 H -0.09 0.67 -0.15 -0.55 8.60 8.48 1rqsA9 GLU 104 HA -0.05 0.02 0.33 -0.75 4.29 3.84 1rqsA9 GLU 104 HB2 -0.09 0.09 0.09 -0.04 2.09 2.13 1rqsA9 GLU 104 HB3 -0.06 -0.01 -0.03 -0.04 1.99 1.85 1rqsA9 GLU 104 HG2 -0.09 -0.03 -0.02 -0.04 2.34 2.16 1rqsA9 GLU 104 HG3 -0.18 0.03 -0.01 -0.04 2.34 2.15 1rqsA9 ALA 105 H -0.04 0.35 -0.39 -0.55 8.40 7.78 1rqsA9 ALA 105 HA -0.02 0.03 0.36 -0.75 4.34 3.95 1rqsA9 ALA 105 HB3 -0.02 0.04 0.12 -0.04 1.41 1.50 1rqsA9 LEU 106 H -0.02 0.54 -0.09 -0.55 8.37 8.26 1rqsA9 LEU 106 HA -0.01 0.07 0.45 -0.75 4.35 4.11 1rqsA9 LEU 106 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1rqsA9 LEU 106 HB3 -0.00 0.02 0.07 -0.04 1.64 1.69 1rqsA9 LEU 106 HG -0.00 -0.08 -0.03 -0.04 1.64 1.49 1rqsA9 LEU 106 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 1rqsA9 LEU 106 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.69 1rqsA9 LYS 107 H -0.01 0.62 -0.08 -0.55 8.42 8.40 1rqsA9 LYS 107 HA -0.00 -0.02 0.32 -0.75 4.32 3.86 1rqsA9 LYS 107 HB2 -0.01 0.05 0.07 -0.04 1.87 1.95 1rqsA9 LYS 107 HB3 -0.02 0.03 0.12 -0.04 1.79 1.88 1rqsA9 LYS 107 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.23 1rqsA9 LYS 107 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.29 1rqsA9 LYS 107 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 1rqsA9 LYS 107 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.50 1rqsA9 LYS 107 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1rqsA9 LYS 107 HE3 -0.02 0.04 -0.23 -0.04 2.99 2.74 1rqsA9 LYS 108 H -0.02 0.66 -0.37 -0.55 8.42 8.13 1rqsA9 LYS 108 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1rqsA9 LYS 108 HB2 -0.02 0.22 0.19 -0.04 1.87 2.22 1rqsA9 LYS 108 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.68 1rqsA9 LYS 108 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 1rqsA9 LYS 108 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 1rqsA9 LYS 108 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 1rqsA9 LYS 108 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1rqsA9 LYS 108 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1rqsA9 LYS 108 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1rqsA9 ALA 109 H -0.01 0.41 -0.30 -0.55 8.40 7.95 1rqsA9 ALA 109 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1rqsA9 ALA 109 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 1rqsA9 LEU 110 H -0.00 0.61 -0.07 -0.55 8.37 8.36 1rqsA9 LEU 110 HA -0.00 0.00 0.34 -0.75 4.35 3.94 1rqsA9 LEU 110 HB2 -0.00 0.10 0.08 -0.04 1.64 1.78 1rqsA9 LEU 110 HB3 -0.00 -0.04 -0.10 -0.04 1.64 1.45 1rqsA9 LEU 110 HG -0.00 -0.04 -0.07 -0.04 1.64 1.49 1rqsA9 LEU 110 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.67 1rqsA9 LEU 110 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 1rqsA9 GLU 111 H -0.00 0.71 -0.12 -0.55 8.60 8.64 1rqsA9 GLU 111 HA -0.00 0.04 0.54 -0.75 4.29 4.12 1rqsA9 GLU 111 HB2 -0.01 0.10 0.16 -0.04 2.09 2.31 1rqsA9 GLU 111 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1rqsA9 GLU 111 HG2 -0.00 0.05 0.10 -0.04 2.34 2.45 1rqsA9 GLU 111 HG3 -0.00 0.10 0.03 -0.04 2.34 2.43 1rqsA9 GLU 112 H -0.00 0.65 -0.09 -0.55 8.60 8.61 1rqsA9 GLU 112 HA -0.00 -0.01 0.39 -0.75 4.29 3.92 1rqsA9 GLU 112 HB2 -0.00 0.14 0.21 -0.04 2.09 2.39 1rqsA9 GLU 112 HB3 -0.00 -0.07 0.02 -0.04 1.99 1.90 1rqsA9 GLU 112 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.29 1rqsA9 GLU 112 HG3 -0.01 0.10 0.09 -0.04 2.34 2.49 1rqsA9 ALA 113 H -0.00 0.30 -0.53 -0.55 8.40 7.62 1rqsA9 ALA 113 HA -0.00 0.04 0.53 -0.75 4.34 4.15 1rqsA9 ALA 113 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1rqsA9 GLY 114 H -0.00 0.21 -0.30 -0.55 8.43 7.79 1rqsA9 GLY 114 HA2 -0.00 0.06 0.32 -0.51 4.01 3.88 1rqsA9 GLY 114 HA3 -0.00 0.05 0.70 -0.51 4.01 4.24 1rqsA9 ALA 115 H -0.00 0.28 0.19 -0.55 8.40 8.32 1rqsA9 ALA 115 HA 0.00 0.11 0.66 -0.75 4.34 4.36 1rqsA9 ALA 115 HB3 0.00 -0.00 -0.07 -0.04 1.41 1.30 1rqsA9 GLU 116 H 0.00 0.56 0.19 -0.55 8.60 8.81 1rqsA9 GLU 116 HA 0.00 0.14 0.76 -0.75 4.29 4.44 1rqsA9 GLU 116 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1rqsA9 GLU 116 HB3 0.00 -0.18 0.23 -0.04 1.99 2.00 1rqsA9 GLU 116 HG2 0.00 0.06 -0.18 -0.04 2.34 2.18 1rqsA9 GLU 116 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1rqsA9 VAL 117 H 0.00 0.23 0.24 -0.55 8.24 8.16 1rqsA9 VAL 117 HA 0.01 0.15 1.06 -0.75 4.13 4.59 1rqsA9 VAL 117 HB 0.00 -0.01 0.01 -0.04 2.12 2.09 1rqsA9 VAL 117 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 1rqsA9 VAL 117 HG23 0.00 0.05 -0.23 -0.04 0.95 0.73 1rqsA9 GLU 118 H 0.01 0.68 0.35 -0.55 8.60 9.09 1rqsA9 GLU 118 HA 0.02 0.20 0.98 -0.75 4.29 4.73 1rqsA9 GLU 118 HB2 0.01 0.04 -0.13 -0.04 2.09 1.97 1rqsA9 GLU 118 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1rqsA9 GLU 118 HG2 0.02 -0.05 -0.39 -0.04 2.34 1.87 1rqsA9 GLU 118 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 1rqsA9 VAL 119 H 0.03 0.23 0.12 -0.55 8.24 8.07 1rqsA9 VAL 119 HA 0.07 0.32 1.12 -0.75 4.13 4.89 1rqsA9 VAL 119 HB 0.06 0.00 0.14 -0.04 2.12 2.28 1rqsA9 VAL 119 HG13 0.14 -0.00 -0.09 -0.04 0.97 0.98 1rqsA9 VAL 119 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 1rqsA9 LYS 120 H 0.07 0.55 0.18 -0.55 8.42 8.66 1rqsA9 LYS 120 HA 0.03 0.26 0.75 -0.75 4.32 4.62 1rqsA9 LYS 120 HB2 0.00 0.04 0.05 -0.04 1.87 1.93 1rqsA9 LYS 120 HB3 0.02 0.04 -0.17 -0.04 1.79 1.63 1rqsA9 LYS 120 HG2 0.02 0.01 -0.10 -0.04 1.46 1.36 1rqsA9 LYS 120 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1rqsA9 LYS 120 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 1rqsA9 LYS 120 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1rqsA9 LYS 120 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1rqsA9 LYS 120 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96