============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 248.232 114.053 31.106 -99.200 -91.000 HIS 13 0.900 240.852 104.383 37.850 -99.200 -91.000 TRP 33 1.040 235.504 98.401 33.127 -99.200 -91.000 TRP6 33 1.020 235.770 97.020 35.023 -99.200 -91.000 HIS 46 0.900 252.972 93.766 36.527 -99.200 -91.000 TYR 51 0.840 234.075 96.099 29.305 -99.200 -91.000 HIS 56 0.900 237.001 93.371 32.139 -99.200 -91.000 TYR 60 0.840 253.978 89.181 28.559 -99.200 -91.000 HIS 68 0.900 252.867 101.930 21.045 -99.200 -91.000 PHE 73 1.000 249.328 97.136 22.742 -99.200 -91.000 TYR 79 0.840 235.665 94.456 7.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uubS1 PRO 2 HA 0.01 -0.02 0.16 -0.51 4.44 4.08 2uubS1 PRO 2 HB2 0.01 -0.01 0.15 -0.04 2.28 2.38 2uubS1 PRO 2 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 2uubS1 PRO 2 HG2 0.00 -0.01 -0.02 -0.04 2.03 1.97 2uubS1 PRO 2 HG3 0.00 -0.01 0.02 -0.04 2.03 2.00 2uubS1 PRO 2 HD2 0.00 -0.01 -0.01 -0.04 3.68 3.63 2uubS1 PRO 2 HD3 0.01 -0.01 0.03 -0.04 3.65 3.63 2uubS1 ARG 3 H 0.02 0.09 0.09 -0.55 8.46 8.11 2uubS1 ARG 3 HA 0.02 0.12 0.60 -0.75 4.34 4.32 2uubS1 ARG 3 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 2uubS1 ARG 3 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 2uubS1 ARG 3 HG2 0.03 0.02 -0.00 -0.04 1.67 1.68 2uubS1 ARG 3 HG3 0.03 -0.00 0.03 -0.04 1.67 1.68 2uubS1 ARG 3 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.23 2uubS1 ARG 3 HD3 0.07 0.03 0.01 -0.04 3.22 3.28 2uubS1 SER 4 H 0.03 0.19 0.19 -0.55 8.46 8.33 2uubS1 SER 4 HA 0.03 0.17 0.83 -0.75 4.49 4.77 2uubS1 SER 4 HB2 0.02 0.10 -0.14 -0.04 3.95 3.89 2uubS1 SER 4 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 2uubS1 LEU 5 H 0.05 0.14 -0.01 -0.55 8.37 7.99 2uubS1 LEU 5 HA 0.09 0.10 0.46 -0.75 4.35 4.25 2uubS1 LEU 5 HB2 0.08 -0.04 -0.21 -0.04 1.64 1.42 2uubS1 LEU 5 HB3 0.16 -0.08 -0.10 -0.04 1.64 1.57 2uubS1 LEU 5 HG 0.09 0.39 0.25 -0.04 1.64 2.33 2uubS1 LEU 5 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 2uubS1 LEU 5 HD23 0.25 -0.03 0.06 -0.04 0.89 1.13 2uubS1 LYS 6 H 0.07 0.19 0.03 -0.55 8.42 8.16 2uubS1 LYS 6 HA 0.05 0.04 0.35 -0.75 4.32 4.01 2uubS1 LYS 6 HB2 0.09 0.23 0.39 -0.04 1.87 2.54 2uubS1 LYS 6 HB3 0.16 -0.14 0.31 -0.04 1.79 2.07 2uubS1 LYS 6 HG2 0.05 0.02 -0.10 -0.04 1.46 1.39 2uubS1 LYS 6 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 2uubS1 LYS 6 HD2 0.10 0.02 0.06 -0.04 1.69 1.84 2uubS1 LYS 6 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 2uubS1 LYS 6 HE2 0.04 -0.03 0.01 -0.04 2.99 2.96 2uubS1 LYS 6 HE3 0.06 0.11 0.07 -0.04 2.99 3.18 2uubS1 LYS 7 H 0.09 0.30 -0.09 -0.55 8.42 8.17 2uubS1 LYS 7 HA -0.02 0.01 0.49 -0.75 4.32 4.04 2uubS1 LYS 7 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 2uubS1 LYS 7 HB3 0.00 0.14 -0.01 -0.04 1.79 1.88 2uubS1 LYS 7 HG2 0.03 -0.06 -0.01 -0.04 1.46 1.39 2uubS1 LYS 7 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 2uubS1 LYS 7 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2uubS1 LYS 7 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2uubS1 LYS 7 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2uubS1 LYS 7 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2uubS1 GLY 8 H -0.12 0.01 0.08 -0.55 8.43 7.86 2uubS1 GLY 8 HA2 -0.23 0.05 0.25 -0.51 4.01 3.58 2uubS1 GLY 8 HA3 -0.41 0.24 0.90 -0.51 4.01 4.22 2uubS1 VAL 9 H -0.14 -0.01 0.08 -0.55 8.24 7.62 2uubS1 VAL 9 HA -0.02 -0.02 0.29 -0.75 4.13 3.62 2uubS1 VAL 9 HB -0.06 -0.01 0.10 -0.04 2.12 2.10 2uubS1 VAL 9 HG13 0.02 0.04 -0.16 -0.04 0.97 0.82 2uubS1 VAL 9 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.92 2uubS1 PHE 10 H 0.24 0.02 0.16 -0.55 8.34 8.21 2uubS1 PHE 10 HA 0.00 0.05 0.50 -0.75 4.62 4.42 2uubS1 PHE 10 HB2 0.01 -0.00 0.16 -0.04 3.15 3.28 2uubS1 PHE 10 HB3 0.01 -0.05 0.03 -0.04 3.06 3.00 2uubS1 PHE 10 HD2 0.01 -0.07 0.03 -0.04 7.28 7.20 2uubS1 PHE 10 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 2uubS1 PHE 10 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 2uubS1 VAL 11 H 0.05 0.28 0.24 -0.55 8.24 8.26 2uubS1 VAL 11 HA 0.07 -0.01 0.79 -0.75 4.13 4.22 2uubS1 VAL 11 HB 0.00 -0.02 0.00 -0.04 2.12 2.07 2uubS1 VAL 11 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.84 2uubS1 VAL 11 HG23 0.02 0.05 -0.23 -0.04 0.95 0.75 2uubS1 ASP 12 H 0.03 0.12 0.13 -0.55 8.40 8.14 2uubS1 ASP 12 HA -0.11 0.15 0.63 -0.75 4.63 4.55 2uubS1 ASP 12 HB2 0.05 0.02 0.21 -0.04 2.71 2.94 2uubS1 ASP 12 HB3 -0.30 -0.16 0.08 -0.04 2.70 2.28 2uubS1 ASP 13 H -0.17 0.26 0.22 -0.55 8.40 8.17 2uubS1 ASP 13 HA -0.04 0.04 0.41 -0.75 4.63 4.29 2uubS1 ASP 13 HB2 -0.03 0.05 0.10 -0.04 2.71 2.79 2uubS1 ASP 13 HB3 -0.03 0.08 0.11 -0.04 2.70 2.82 2uubS1 HIS 14 H -0.37 -0.00 -0.59 -0.55 8.41 6.91 2uubS1 HIS 14 HA 0.03 0.13 0.37 -0.75 4.63 4.40 2uubS1 HIS 14 HB2 0.07 -0.09 0.10 -0.04 3.26 3.30 2uubS1 HIS 14 HB3 0.07 0.10 0.04 -0.04 3.20 3.36 2uubS1 HIS 14 HD2 0.03 0.07 -0.01 -0.04 6.97 7.01 2uubS1 HIS 14 HE1 0.06 0.04 0.01 -0.04 7.75 7.81 2uubS1 LEU 15 H 0.12 0.13 -0.03 -0.55 8.37 8.05 2uubS1 LEU 15 HA 0.05 0.20 0.75 -0.75 4.35 4.59 2uubS1 LEU 15 HB2 0.02 0.09 -0.08 -0.04 1.64 1.62 2uubS1 LEU 15 HB3 0.06 0.05 -0.04 -0.04 1.64 1.68 2uubS1 LEU 15 HG 0.11 -0.14 0.07 -0.04 1.64 1.64 2uubS1 LEU 15 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 2uubS1 LEU 15 HD23 0.05 0.03 -0.08 -0.04 0.89 0.85 2uubS1 LEU 16 H 0.02 0.39 0.01 -0.55 8.37 8.24 2uubS1 LEU 16 HA 0.01 0.10 0.28 -0.75 4.35 3.99 2uubS1 LEU 16 HB2 -0.00 0.07 -0.14 -0.04 1.64 1.52 2uubS1 LEU 16 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.49 2uubS1 LEU 16 HG -0.00 0.00 -0.20 -0.04 1.64 1.40 2uubS1 LEU 16 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 2uubS1 LEU 16 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 2uubS1 GLU 17 H 0.01 0.28 -0.48 -0.55 8.60 7.87 2uubS1 GLU 17 HA 0.01 0.09 0.65 -0.75 4.29 4.28 2uubS1 GLU 17 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 2uubS1 GLU 17 HB3 0.01 -0.02 0.06 -0.04 1.99 1.99 2uubS1 GLU 17 HG2 0.03 0.34 0.08 -0.04 2.34 2.76 2uubS1 GLU 17 HG3 0.02 0.01 -0.20 -0.04 2.34 2.14 2uubS1 LYS 18 H 0.02 0.04 -0.27 -0.55 8.42 7.65 2uubS1 LYS 18 HA -0.00 0.06 0.47 -0.75 4.32 4.10 2uubS1 LYS 18 HB2 0.03 0.09 0.20 -0.04 1.87 2.15 2uubS1 LYS 18 HB3 0.02 -0.14 0.25 -0.04 1.79 1.88 2uubS1 LYS 18 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.41 2uubS1 LYS 18 HG3 -0.01 -0.00 0.15 -0.04 1.46 1.55 2uubS1 LYS 18 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.68 2uubS1 LYS 18 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2uubS1 LYS 18 HE2 0.06 0.06 -0.13 -0.04 2.99 2.94 2uubS1 LYS 18 HE3 0.03 -0.02 -0.08 -0.04 2.99 2.88 2uubS1 VAL 19 H -0.01 0.16 -0.67 -0.55 8.24 7.16 2uubS1 VAL 19 HA -0.16 0.21 0.85 -0.75 4.13 4.28 2uubS1 VAL 19 HB -0.06 -0.08 -0.10 -0.04 2.12 1.84 2uubS1 VAL 19 HG13 0.01 -0.01 0.02 -0.04 0.97 0.95 2uubS1 VAL 19 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.79 2uubS1 LEU 20 H 0.01 0.32 0.04 -0.55 8.37 8.19 2uubS1 LEU 20 HA 0.05 0.16 0.58 -0.75 4.35 4.38 2uubS1 LEU 20 HB2 0.02 -0.04 0.10 -0.04 1.64 1.67 2uubS1 LEU 20 HB3 0.02 0.03 0.15 -0.04 1.64 1.80 2uubS1 LEU 20 HG 0.01 0.25 0.45 -0.04 1.64 2.30 2uubS1 LEU 20 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 2uubS1 LEU 20 HD23 0.01 -0.03 0.01 -0.04 0.89 0.83 2uubS1 GLU 21 H 0.00 0.47 -0.13 -0.55 8.60 8.40 2uubS1 GLU 21 HA 0.01 0.03 0.49 -0.75 4.29 4.07 2uubS1 GLU 21 HB2 0.00 0.19 0.09 -0.04 2.09 2.33 2uubS1 GLU 21 HB3 0.00 -0.05 0.11 -0.04 1.99 2.01 2uubS1 GLU 21 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2uubS1 GLU 21 HG3 0.01 0.00 0.12 -0.04 2.34 2.42 2uubS1 LEU 22 H 0.00 0.27 -1.08 -0.55 8.37 7.01 2uubS1 LEU 22 HA 0.01 0.05 0.71 -0.75 4.35 4.36 2uubS1 LEU 22 HB2 -0.10 0.26 0.02 -0.04 1.64 1.79 2uubS1 LEU 22 HB3 -0.02 -0.22 0.11 -0.04 1.64 1.47 2uubS1 LEU 22 HG -0.05 0.29 -0.06 -0.04 1.64 1.78 2uubS1 LEU 22 HD13 -0.12 -0.06 0.10 -0.04 0.93 0.81 2uubS1 LEU 22 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.75 2uubS1 ASN 23 H 0.04 0.27 -0.35 -0.55 8.53 7.94 2uubS1 ASN 23 HA 0.08 0.31 0.72 -0.75 4.76 5.13 2uubS1 ASN 23 HB2 0.05 0.11 0.21 -0.04 2.88 3.21 2uubS1 ASN 23 HB3 0.04 -0.05 0.00 -0.04 2.79 2.75 2uubS1 ASN 23 HD21 0.14 0.15 -0.04 -0.04 7.03 7.24 2uubS1 ASN 23 HD22 0.06 -0.13 0.15 -0.04 7.74 7.78 2uubS1 ALA 24 H 0.03 0.18 0.03 -0.55 8.40 8.09 2uubS1 ALA 24 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2uubS1 ALA 24 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 2uubS1 LYS 25 H 0.02 0.00 -0.59 -0.55 8.42 7.30 2uubS1 LYS 25 HA 0.01 0.07 0.45 -0.75 4.32 4.10 2uubS1 LYS 25 HB2 0.02 -0.13 0.06 -0.04 1.87 1.77 2uubS1 LYS 25 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2uubS1 LYS 25 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 2uubS1 LYS 25 HG3 0.01 0.11 0.02 -0.04 1.46 1.56 2uubS1 LYS 25 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2uubS1 LYS 25 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2uubS1 LYS 25 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2uubS1 LYS 25 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 2uubS1 GLY 26 H 0.03 -0.01 -0.12 -0.55 8.43 7.78 2uubS1 GLY 26 HA2 0.02 0.25 0.80 -0.51 4.01 4.57 2uubS1 GLY 26 HA3 0.02 -0.13 0.33 -0.51 4.01 3.71 2uubS1 GLU 27 H 0.04 0.05 0.01 -0.55 8.60 8.15 2uubS1 GLU 27 HA 0.16 0.28 0.66 -0.75 4.29 4.64 2uubS1 GLU 27 HB2 0.04 -0.10 0.11 -0.04 2.09 2.11 2uubS1 GLU 27 HB3 0.11 0.03 0.04 -0.04 1.99 2.13 2uubS1 GLU 27 HG2 0.04 0.06 -0.62 -0.04 2.34 1.79 2uubS1 GLU 27 HG3 0.01 -0.07 -0.09 -0.04 2.34 2.15 2uubS1 LYS 28 H 0.03 0.22 0.04 -0.55 8.42 8.16 2uubS1 LYS 28 HA 0.01 -0.05 0.44 -0.75 4.32 3.97 2uubS1 LYS 28 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 2uubS1 LYS 28 HB3 -0.04 0.08 0.20 -0.04 1.79 1.99 2uubS1 LYS 28 HG2 -0.02 0.20 -0.06 -0.04 1.46 1.54 2uubS1 LYS 28 HG3 -0.01 -0.07 0.02 -0.04 1.46 1.35 2uubS1 LYS 28 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2uubS1 LYS 28 HD3 -0.03 0.04 0.06 -0.04 1.68 1.71 2uubS1 LYS 28 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 2uubS1 LYS 28 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 2uubS1 ARG 29 H 0.02 0.20 0.40 -0.55 8.46 8.52 2uubS1 ARG 29 HA 0.04 0.03 0.32 -0.75 4.34 3.97 2uubS1 ARG 29 HB2 0.00 0.02 0.23 -0.04 1.90 2.11 2uubS1 ARG 29 HB3 -0.00 -0.23 0.23 -0.04 1.80 1.75 2uubS1 ARG 29 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 2uubS1 ARG 29 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 2uubS1 ARG 29 HD2 -0.01 0.00 0.06 -0.04 3.22 3.23 2uubS1 ARG 29 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.17 2uubS1 LEU 30 H -0.01 -0.04 0.09 -0.55 8.37 7.87 2uubS1 LEU 30 HA -0.01 0.39 0.66 -0.75 4.35 4.64 2uubS1 LEU 30 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.61 2uubS1 LEU 30 HB3 -0.05 -0.07 -0.02 -0.04 1.64 1.47 2uubS1 LEU 30 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 2uubS1 LEU 30 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 2uubS1 LEU 30 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.79 2uubS1 ILE 31 H -0.05 0.09 0.27 -0.55 8.25 8.00 2uubS1 ILE 31 HA -0.06 0.15 0.80 -0.75 4.18 4.31 2uubS1 ILE 31 HB -0.05 -0.17 0.15 -0.04 1.89 1.78 2uubS1 ILE 31 HG12 -0.05 0.21 -0.33 -0.04 1.49 1.27 2uubS1 ILE 31 HG13 -0.12 -0.09 -0.14 -0.04 1.21 0.82 2uubS1 ILE 31 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.73 2uubS1 ILE 31 HD13 -0.09 0.15 -0.04 -0.04 0.88 0.86 2uubS1 LYS 32 H -0.12 0.17 0.08 -0.55 8.42 8.00 2uubS1 LYS 32 HA -0.45 0.16 0.65 -0.75 4.32 3.92 2uubS1 LYS 32 HB2 -0.17 -0.02 0.16 -0.04 1.87 1.80 2uubS1 LYS 32 HB3 -0.71 0.02 -0.01 -0.04 1.79 1.06 2uubS1 LYS 32 HG2 -0.21 -0.04 -0.02 -0.04 1.46 1.15 2uubS1 LYS 32 HG3 -0.19 0.01 0.01 -0.04 1.46 1.25 2uubS1 LYS 32 HD2 -1.14 0.01 -0.01 -0.04 1.69 0.50 2uubS1 LYS 32 HD3 -0.58 0.03 -0.01 -0.04 1.68 1.07 2uubS1 LYS 32 HE2 -0.11 -0.01 -0.03 -0.04 2.99 2.80 2uubS1 LYS 32 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 2uubS1 THR 33 H -0.36 0.65 0.36 -0.55 8.28 8.38 2uubS1 THR 33 HA 0.05 0.17 0.91 -0.75 4.39 4.77 2uubS1 THR 33 HB 0.00 0.08 -0.10 -0.04 4.32 4.27 2uubS1 THR 33 HG23 0.15 -0.35 0.13 -0.04 1.22 1.11 2uubS1 TRP 34 H 0.33 0.05 0.19 -0.55 7.97 7.99 2uubS1 TRP 34 HA 0.17 0.20 0.80 -0.75 4.62 5.03 2uubS1 TRP 34 HB2 -0.01 -0.02 0.03 -0.04 3.23 3.18 2uubS1 TRP 34 HB3 0.04 0.02 0.13 -0.04 3.23 3.37 2uubS1 TRP 34 HD1 -0.01 -0.00 0.03 -0.04 7.22 7.19 2uubS1 TRP 34 HE1 -1.02 0.02 -0.07 -0.04 10.20 9.08 2uubS1 TRP 34 HE3 -0.05 -0.07 -0.17 -0.04 7.59 7.26 2uubS1 TRP 34 HZ2 -0.10 0.02 -0.08 -0.04 7.44 7.23 2uubS1 TRP 34 HZ3 -0.08 0.05 -0.13 -0.04 7.13 6.93 2uubS1 TRP 34 HH2 -0.02 0.01 -0.08 -0.04 7.19 7.06 2uubS1 SER 35 H 0.22 0.03 0.08 -0.55 8.46 8.24 2uubS1 SER 35 HA 0.20 0.18 0.84 -0.75 4.49 4.96 2uubS1 SER 35 HB2 0.33 0.01 0.13 -0.04 3.95 4.38 2uubS1 SER 35 HB3 0.19 0.06 0.25 -0.04 3.93 4.38 2uubS1 ARG 36 H 0.14 0.36 0.10 -0.55 8.46 8.51 2uubS1 ARG 36 HA 0.10 0.14 0.44 -0.75 4.34 4.26 2uubS1 ARG 36 HB2 0.08 -0.00 0.07 -0.04 1.90 2.01 2uubS1 ARG 36 HB3 0.07 -0.05 0.07 -0.04 1.80 1.85 2uubS1 ARG 36 HG2 0.08 0.12 -0.04 -0.04 1.67 1.79 2uubS1 ARG 36 HG3 0.14 -0.02 -0.03 -0.04 1.67 1.72 2uubS1 ARG 36 HD2 0.10 -0.02 0.01 -0.04 3.22 3.26 2uubS1 ARG 36 HD3 0.06 -0.07 0.02 -0.04 3.22 3.18 2uubS1 ARG 37 H 0.10 0.04 -0.02 -0.55 8.46 8.04 2uubS1 ARG 37 HA 0.07 0.11 0.36 -0.75 4.34 4.13 2uubS1 ARG 37 HB2 0.05 0.06 0.06 -0.04 1.90 2.03 2uubS1 ARG 37 HB3 0.06 0.04 0.10 -0.04 1.80 1.95 2uubS1 ARG 37 HG2 0.11 -0.12 0.07 -0.04 1.67 1.69 2uubS1 ARG 37 HG3 0.09 -0.02 -0.19 -0.04 1.67 1.51 2uubS1 ARG 37 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 2uubS1 ARG 37 HD3 0.06 0.05 0.02 -0.04 3.22 3.31 2uubS1 SER 38 H 0.10 0.08 -0.62 -0.55 8.46 7.47 2uubS1 SER 38 HA 0.09 0.08 0.53 -0.75 4.49 4.43 2uubS1 SER 38 HB2 0.07 0.11 0.02 -0.04 3.95 4.11 2uubS1 SER 38 HB3 0.08 -0.27 0.15 -0.04 3.93 3.85 2uubS1 THR 39 H 0.08 0.37 0.34 -0.55 8.28 8.53 2uubS1 THR 39 HA 0.09 0.04 0.45 -0.75 4.39 4.22 2uubS1 THR 39 HB 0.05 -0.08 -0.04 -0.04 4.32 4.20 2uubS1 THR 39 HG23 0.04 0.09 -0.18 -0.04 1.22 1.13 2uubS1 ILE 40 H 0.08 0.59 0.24 -0.55 8.25 8.62 2uubS1 ILE 40 HA 0.03 -0.12 0.31 -0.75 4.18 3.65 2uubS1 ILE 40 HB 0.02 0.45 0.06 -0.04 1.89 2.38 2uubS1 ILE 40 HG12 0.01 -0.12 -0.10 -0.04 1.49 1.24 2uubS1 ILE 40 HG13 0.11 0.12 -0.07 -0.04 1.21 1.32 2uubS1 ILE 40 HG23 -0.04 -0.07 -0.26 -0.04 0.93 0.51 2uubS1 ILE 40 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.55 2uubS1 VAL 41 H 0.01 0.12 0.11 -0.55 8.24 7.93 2uubS1 VAL 41 HA -0.01 0.25 0.83 -0.75 4.13 4.44 2uubS1 VAL 41 HB -0.00 -0.08 0.01 -0.04 2.12 2.01 2uubS1 VAL 41 HG13 0.00 0.07 -0.25 -0.04 0.97 0.75 2uubS1 VAL 41 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 2uubS1 PRO 42 HA -0.03 0.04 0.42 -0.51 4.44 4.36 2uubS1 PRO 42 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.31 2uubS1 PRO 42 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2uubS1 PRO 42 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 2uubS1 PRO 42 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 2uubS1 PRO 42 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 2uubS1 PRO 42 HD3 -0.02 0.20 0.18 -0.04 3.65 3.98 2uubS1 GLU 43 H 0.00 0.09 -0.25 -0.55 8.60 7.89 2uubS1 GLU 43 HA 0.01 0.12 0.33 -0.75 4.29 3.99 2uubS1 GLU 43 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 2uubS1 GLU 43 HB3 0.02 0.01 0.08 -0.04 1.99 2.05 2uubS1 GLU 43 HG2 0.02 0.02 -0.16 -0.04 2.34 2.18 2uubS1 GLU 43 HG3 0.02 0.01 -0.02 -0.04 2.34 2.30 2uubS1 MET 44 H 0.00 0.24 -0.77 -0.55 8.47 7.40 2uubS1 MET 44 HA 0.40 0.15 0.75 -0.75 4.52 5.07 2uubS1 MET 44 HB2 0.02 0.07 -0.04 -0.04 2.15 2.15 2uubS1 MET 44 HB3 0.08 -0.07 -0.01 -0.04 2.03 1.99 2uubS1 MET 44 HG2 0.08 0.06 -0.23 -0.04 2.63 2.49 2uubS1 MET 44 HG3 0.04 -0.01 -0.37 -0.04 2.56 2.18 2uubS1 MET 44 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 2uubS1 VAL 45 H -0.05 0.30 0.19 -0.55 8.24 8.13 2uubS1 VAL 45 HA -0.14 0.05 0.27 -0.75 4.13 3.56 2uubS1 VAL 45 HB -0.08 0.04 0.14 -0.04 2.12 2.18 2uubS1 VAL 45 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 2uubS1 VAL 45 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 2uubS1 GLY 46 H -0.17 0.47 0.29 -0.55 8.43 8.47 2uubS1 GLY 46 HA2 0.25 -0.07 0.38 -0.51 4.01 4.07 2uubS1 GLY 46 HA3 -0.05 0.15 0.79 -0.51 4.01 4.38 2uubS1 HIS 47 H -0.02 0.69 -0.08 -0.55 8.41 8.45 2uubS1 HIS 47 HA 0.07 0.13 0.60 -0.75 4.63 4.68 2uubS1 HIS 47 HB2 0.01 0.09 0.10 -0.04 3.26 3.42 2uubS1 HIS 47 HB3 0.02 -0.06 0.00 -0.04 3.20 3.12 2uubS1 HIS 47 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.81 2uubS1 HIS 47 HE1 0.01 0.05 -0.10 -0.04 7.75 7.66 2uubS1 THR 48 H 0.15 0.43 0.07 -0.55 8.28 8.39 2uubS1 THR 48 HA 0.15 0.17 0.80 -0.75 4.39 4.75 2uubS1 THR 48 HB 0.05 0.09 -0.07 -0.04 4.32 4.35 2uubS1 THR 48 HG23 0.04 -0.05 -0.28 -0.04 1.22 0.89 2uubS1 ILE 49 H 0.04 0.45 0.11 -0.55 8.25 8.30 2uubS1 ILE 49 HA -0.02 0.11 0.90 -0.75 4.18 4.42 2uubS1 ILE 49 HB 0.01 0.04 0.12 -0.04 1.89 2.01 2uubS1 ILE 49 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.36 2uubS1 ILE 49 HG13 0.03 -0.01 -0.13 -0.04 1.21 1.07 2uubS1 ILE 49 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 2uubS1 ILE 49 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2uubS1 ALA 50 H -0.06 0.43 0.21 -0.55 8.40 8.43 2uubS1 ALA 50 HA 0.01 0.18 0.33 -0.75 4.34 4.11 2uubS1 ALA 50 HB3 -0.08 -0.02 -0.13 -0.04 1.41 1.14 2uubS1 VAL 51 H 0.04 0.63 0.17 -0.55 8.24 8.52 2uubS1 VAL 51 HA 0.03 0.01 0.63 -0.75 4.13 4.05 2uubS1 VAL 51 HB 0.06 0.09 0.02 -0.04 2.12 2.26 2uubS1 VAL 51 HG13 0.07 0.01 -0.28 -0.04 0.97 0.73 2uubS1 VAL 51 HG23 0.06 0.04 -0.13 -0.04 0.95 0.89 2uubS1 TYR 52 H 0.06 0.22 0.20 -0.55 8.29 8.22 2uubS1 TYR 52 HA -0.28 0.45 0.86 -0.75 4.56 4.84 2uubS1 TYR 52 HB2 -0.73 0.16 0.20 -0.04 3.06 2.64 2uubS1 TYR 52 HB3 -0.21 -0.06 0.18 -0.04 2.98 2.84 2uubS1 TYR 52 HD2 -0.45 0.03 -0.30 -0.04 7.15 6.39 2uubS1 TYR 52 HE2 -0.02 0.14 -0.35 -0.04 6.85 6.58 2uubS1 ASN 53 H -0.45 0.36 0.40 -0.55 8.53 8.30 2uubS1 ASN 53 HA -0.11 0.25 0.73 -0.75 4.76 4.88 2uubS1 ASN 53 HB2 -0.12 0.16 0.13 -0.04 2.88 3.01 2uubS1 ASN 53 HB3 -0.10 0.09 -0.01 -0.04 2.79 2.73 2uubS1 ASN 53 HD21 -0.11 -0.09 -0.03 -0.04 7.03 6.76 2uubS1 ASN 53 HD22 -0.08 0.13 -0.03 -0.04 7.74 7.72 2uubS1 GLY 54 H -1.38 0.02 -0.02 -0.55 8.43 6.50 2uubS1 GLY 54 HA2 -0.21 0.01 0.27 -0.51 4.01 3.56 2uubS1 GLY 54 HA3 -0.19 0.26 0.87 -0.51 4.01 4.44 2uubS1 LYS 55 H -0.83 -0.22 0.12 -0.55 8.42 6.93 2uubS1 LYS 55 HA -0.05 0.17 0.74 -0.75 4.32 4.44 2uubS1 LYS 55 HB2 -0.09 0.10 -0.15 -0.04 1.87 1.68 2uubS1 LYS 55 HB3 -0.15 -0.00 -0.05 -0.04 1.79 1.54 2uubS1 LYS 55 HG2 -0.03 -0.02 -0.25 -0.04 1.46 1.11 2uubS1 LYS 55 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2uubS1 LYS 55 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 2uubS1 LYS 55 HD3 -0.05 0.02 -0.08 -0.04 1.68 1.53 2uubS1 LYS 55 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2uubS1 LYS 55 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2uubS1 GLN 56 H -0.44 -0.07 0.24 -0.55 8.47 7.65 2uubS1 GLN 56 HA 0.01 0.27 0.89 -0.75 4.36 4.77 2uubS1 GLN 56 HB2 -0.08 0.02 -0.07 -0.04 2.15 1.98 2uubS1 GLN 56 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 2uubS1 GLN 56 HG2 -0.00 0.08 -0.10 -0.04 2.40 2.33 2uubS1 GLN 56 HG3 -0.06 -0.10 -0.38 -0.04 2.39 1.81 2uubS1 GLN 56 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.89 2uubS1 GLN 56 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.57 2uubS1 HIS 57 H 0.07 0.24 0.04 -0.55 8.41 8.22 2uubS1 HIS 57 HA -0.01 0.19 0.42 -0.75 4.63 4.47 2uubS1 HIS 57 HB2 -0.04 -0.02 0.11 -0.04 3.26 3.28 2uubS1 HIS 57 HB3 -0.10 0.01 -0.13 -0.04 3.20 2.94 2uubS1 HIS 57 HD2 -0.33 0.11 -0.14 -0.04 6.97 6.57 2uubS1 HIS 57 HE1 -0.67 -0.01 -0.10 -0.04 7.75 6.93 2uubS1 VAL 58 H 0.03 0.75 0.08 -0.55 8.24 8.54 2uubS1 VAL 58 HA 0.03 0.12 0.72 -0.75 4.13 4.25 2uubS1 VAL 58 HB 0.03 0.10 -0.01 -0.04 2.12 2.21 2uubS1 VAL 58 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 2uubS1 VAL 58 HG23 0.02 0.02 0.13 -0.04 0.95 1.08 2uubS1 PRO 59 HA 0.02 -0.03 0.25 -0.51 4.44 4.16 2uubS1 PRO 59 HB2 0.03 0.01 -0.08 -0.04 2.28 2.19 2uubS1 PRO 59 HB3 0.01 -0.01 0.02 -0.04 2.02 2.01 2uubS1 PRO 59 HG2 0.03 0.04 0.14 -0.04 2.03 2.20 2uubS1 PRO 59 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2uubS1 PRO 59 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 2uubS1 PRO 59 HD3 0.03 0.21 0.26 -0.04 3.65 4.11 2uubS1 VAL 60 H 0.03 0.43 0.04 -0.55 8.24 8.20 2uubS1 VAL 60 HA 0.05 0.18 1.01 -0.75 4.13 4.62 2uubS1 VAL 60 HB 0.01 0.01 0.22 -0.04 2.12 2.32 2uubS1 VAL 60 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.60 2uubS1 VAL 60 HG23 0.10 0.08 -0.17 -0.04 0.95 0.92 2uubS1 TYR 61 H 0.13 0.18 0.04 -0.55 8.29 8.09 2uubS1 TYR 61 HA -0.03 0.22 0.74 -0.75 4.56 4.74 2uubS1 TYR 61 HB2 -0.02 -0.02 0.02 -0.04 3.06 3.00 2uubS1 TYR 61 HB3 -0.02 -0.04 0.13 -0.04 2.98 3.00 2uubS1 TYR 61 HD2 -0.02 0.11 -0.11 -0.04 7.15 7.09 2uubS1 TYR 61 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 2uubS1 ILE 62 H -0.14 0.45 0.27 -0.55 8.25 8.28 2uubS1 ILE 62 HA -0.38 0.02 0.50 -0.75 4.18 3.57 2uubS1 ILE 62 HB -0.18 0.02 -0.02 -0.04 1.89 1.67 2uubS1 ILE 62 HG12 -0.21 -0.01 -0.55 -0.04 1.49 0.69 2uubS1 ILE 62 HG13 -0.19 -0.02 -0.13 -0.04 1.21 0.83 2uubS1 ILE 62 HG23 -0.06 -0.01 0.07 -0.04 0.93 0.89 2uubS1 ILE 62 HD13 -0.06 -0.03 -0.47 -0.04 0.88 0.27 2uubS1 THR 63 H -0.32 0.12 0.14 -0.55 8.28 7.66 2uubS1 THR 63 HA -0.36 0.23 0.82 -0.75 4.39 4.33 2uubS1 THR 63 HB -0.11 -0.16 0.18 -0.04 4.32 4.18 2uubS1 THR 63 HG23 -0.24 0.08 -0.08 -0.04 1.22 0.94 2uubS1 GLU 64 H -0.09 0.18 0.16 -0.55 8.60 8.30 2uubS1 GLU 64 HA -0.07 0.15 0.50 -0.75 4.29 4.11 2uubS1 GLU 64 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 2uubS1 GLU 64 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.03 2uubS1 GLU 64 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 2uubS1 GLU 64 HG3 -0.03 0.00 -0.14 -0.04 2.34 2.14 2uubS1 ASN 65 H -0.03 0.11 -0.00 -0.55 8.53 8.06 2uubS1 ASN 65 HA -0.01 0.12 0.41 -0.75 4.76 4.53 2uubS1 ASN 65 HB2 0.06 0.06 0.11 -0.04 2.88 3.07 2uubS1 ASN 65 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 2uubS1 ASN 65 HD21 0.01 0.03 0.01 -0.04 7.03 7.05 2uubS1 ASN 65 HD22 0.02 0.03 0.02 -0.04 7.74 7.78 2uubS1 MET 66 H -0.05 0.13 -1.04 -0.55 8.47 6.97 2uubS1 MET 66 HA 0.28 0.18 0.69 -0.75 4.52 4.91 2uubS1 MET 66 HB2 -0.15 0.17 -0.03 -0.04 2.15 2.10 2uubS1 MET 66 HB3 -0.17 0.07 -0.08 -0.04 2.03 1.81 2uubS1 MET 66 HG2 -0.00 0.09 -0.10 -0.04 2.63 2.58 2uubS1 MET 66 HG3 -0.07 -0.15 -0.19 -0.04 2.56 2.11 2uubS1 MET 66 HE3 -1.41 0.02 -0.13 -0.04 2.10 0.55 2uubS1 VAL 67 H -0.06 0.25 -0.09 -0.55 8.24 7.79 2uubS1 VAL 67 HA -0.05 -0.01 0.11 -0.75 4.13 3.43 2uubS1 VAL 67 HB -0.08 -0.12 0.07 -0.04 2.12 1.95 2uubS1 VAL 67 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 2uubS1 VAL 67 HG23 -0.05 0.10 0.11 -0.04 0.95 1.07 2uubS1 GLY 68 H -0.16 0.02 -0.07 -0.55 8.43 7.68 2uubS1 GLY 68 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 2uubS1 GLY 68 HA3 -0.15 -0.07 0.30 -0.51 4.01 3.57 2uubS1 HIS 69 H -0.25 0.48 -0.26 -0.55 8.41 7.84 2uubS1 HIS 69 HA 0.08 -0.02 0.54 -0.75 4.63 4.48 2uubS1 HIS 69 HB2 0.37 0.09 0.02 -0.04 3.26 3.70 2uubS1 HIS 69 HB3 0.15 -0.08 0.10 -0.04 3.20 3.33 2uubS1 HIS 69 HD2 0.28 -0.04 0.09 -0.04 6.97 7.26 2uubS1 HIS 69 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.67 2uubS1 LYS 70 H 0.18 0.02 0.18 -0.55 8.42 8.26 2uubS1 LYS 70 HA 0.13 0.19 0.59 -0.75 4.32 4.48 2uubS1 LYS 70 HB2 0.09 -0.07 0.15 -0.04 1.87 1.99 2uubS1 LYS 70 HB3 0.09 -0.06 0.06 -0.04 1.79 1.84 2uubS1 LYS 70 HG2 0.07 -0.07 0.02 -0.04 1.46 1.43 2uubS1 LYS 70 HG3 0.09 0.16 -0.23 -0.04 1.46 1.44 2uubS1 LYS 70 HD2 0.10 0.06 -0.11 -0.04 1.69 1.70 2uubS1 LYS 70 HD3 0.09 -0.06 0.06 -0.04 1.68 1.72 2uubS1 LYS 70 HE2 0.06 -0.06 0.05 -0.04 2.99 3.00 2uubS1 LYS 70 HE3 0.09 0.11 0.04 -0.04 2.99 3.19 2uubS1 LEU 71 H 0.13 0.53 0.23 -0.55 8.37 8.71 2uubS1 LEU 71 HA 0.23 0.10 0.41 -0.75 4.35 4.33 2uubS1 LEU 71 HB2 0.10 0.10 0.23 -0.04 1.64 2.03 2uubS1 LEU 71 HB3 0.10 -0.06 -0.02 -0.04 1.64 1.62 2uubS1 LEU 71 HG 0.07 0.06 -0.02 -0.04 1.64 1.71 2uubS1 LEU 71 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2uubS1 LEU 71 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 2uubS1 GLY 72 H 0.10 0.38 -0.05 -0.55 8.43 8.32 2uubS1 GLY 72 HA2 0.07 0.12 0.38 -0.51 4.01 4.06 2uubS1 GLY 72 HA3 0.05 0.00 0.24 -0.51 4.01 3.79 2uubS1 GLU 73 H 0.02 0.14 -0.37 -0.55 8.60 7.85 2uubS1 GLU 73 HA -0.18 0.01 0.24 -0.75 4.29 3.60 2uubS1 GLU 73 HB2 -0.29 0.24 0.00 -0.04 2.09 2.00 2uubS1 GLU 73 HB3 -0.62 0.00 0.05 -0.04 1.99 1.39 2uubS1 GLU 73 HG2 -0.14 0.01 0.04 -0.04 2.34 2.20 2uubS1 GLU 73 HG3 -0.04 -0.10 0.06 -0.04 2.34 2.22 2uubS1 PHE 74 H 0.13 0.34 -0.83 -0.55 8.34 7.43 2uubS1 PHE 74 HA -0.01 0.15 0.89 -0.75 4.62 4.90 2uubS1 PHE 74 HB2 0.01 0.11 -0.00 -0.04 3.15 3.22 2uubS1 PHE 74 HB3 0.01 -0.04 0.10 -0.04 3.06 3.09 2uubS1 PHE 74 HD2 0.01 0.07 -0.07 -0.04 7.28 7.26 2uubS1 PHE 74 HE2 0.05 0.01 -0.12 -0.04 7.38 7.28 2uubS1 PHE 74 HZ 0.11 -0.03 -0.06 -0.04 7.32 7.30 2uubS1 ALA 75 H 0.03 0.66 -0.09 -0.55 8.40 8.46 2uubS1 ALA 75 HA 0.03 0.17 0.85 -0.75 4.34 4.63 2uubS1 ALA 75 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.35 2uubS1 PRO 76 HA -0.04 -0.03 0.46 -0.51 4.44 4.33 2uubS1 PRO 76 HB2 -0.02 0.06 0.01 -0.04 2.28 2.28 2uubS1 PRO 76 HB3 -0.04 0.00 0.07 -0.04 2.02 2.02 2uubS1 PRO 76 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 2uubS1 PRO 76 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 2uubS1 PRO 76 HD2 0.01 0.23 -0.02 -0.04 3.68 3.86 2uubS1 PRO 76 HD3 -0.03 0.12 -0.25 -0.04 3.65 3.45 2uubS1 THR 77 H -0.03 0.01 0.22 -0.55 8.28 7.93 2uubS1 THR 77 HA -0.06 0.24 0.83 -0.75 4.39 4.65 2uubS1 THR 77 HB -0.04 0.06 0.16 -0.04 4.32 4.46 2uubS1 THR 77 HG23 -0.02 0.00 0.08 -0.04 1.22 1.24 2uubS1 ARG 78 H -0.02 -0.00 0.05 -0.55 8.46 7.93 2uubS1 ARG 78 HA -0.01 0.23 0.94 -0.75 4.34 4.75 2uubS1 ARG 78 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 2uubS1 ARG 78 HB3 0.02 0.05 -0.07 -0.04 1.80 1.76 2uubS1 ARG 78 HG2 0.00 0.03 0.01 -0.04 1.67 1.68 2uubS1 ARG 78 HG3 -0.01 -0.01 -0.20 -0.04 1.67 1.42 2uubS1 ARG 78 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2uubS1 ARG 78 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2uubS1 THR 79 H 0.02 0.19 0.12 -0.55 8.28 8.07 2uubS1 THR 79 HA 0.03 0.18 0.85 -0.75 4.39 4.69 2uubS1 THR 79 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 2uubS1 THR 79 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2uubS1 TYR 80 H 0.10 0.22 0.09 -0.55 8.29 8.14 2uubS1 TYR 80 HA -0.01 0.22 1.27 -0.75 4.56 5.28 2uubS1 TYR 80 HB2 -0.02 -0.05 -0.16 -0.04 3.06 2.80 2uubS1 TYR 80 HB3 -0.01 0.03 -0.00 -0.04 2.98 2.95 2uubS1 TYR 80 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.05 2uubS1 TYR 80 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 2uubS1 ARG 81 H -0.92 0.04 0.06 -0.55 8.46 7.09 2uubS1 ARG 81 HA -0.36 -0.03 0.12 -0.75 4.34 3.31 2uubS1 ARG 81 HB2 -0.47 -0.05 0.09 -0.04 1.90 1.42 2uubS1 ARG 81 HB3 -1.88 -0.07 0.05 -0.04 1.80 -0.14 2uubS1 ARG 81 HG2 -0.28 -0.02 0.02 -0.04 1.67 1.35 2uubS1 ARG 81 HG3 -0.24 0.08 0.05 -0.04 1.67 1.51 2uubS1 ARG 81 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.10 2uubS1 ARG 81 HD3 -0.11 -0.01 0.02 -0.04 3.22 3.08