============================================================================= 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. HIS 22 0.900 7.525 -12.941 2.808 -99.200 -91.000 TYR 23 0.840 4.067 -9.110 2.711 -99.200 -91.000 HIS 34 0.900 -2.078 4.715 15.314 -99.200 -91.000 TRP 49 1.040 -0.631 -10.214 0.352 -99.200 -91.000 TRP6 49 1.020 -1.015 -9.501 2.568 -99.200 -91.000 TYR 50 0.840 -1.618 -5.338 -6.244 -99.200 -91.000 TYR 66 0.840 -3.204 6.802 -2.111 -99.200 -91.000 PHE 67 1.000 -4.379 -1.345 -3.375 -99.200 -91.000 PHE 70 1.000 -1.384 -1.495 -8.987 -99.200 -91.000 PHE 88 1.000 8.679 -7.104 -0.069 -99.200 -91.000 PHE 93 1.000 5.715 6.072 -0.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2diqA1 GLY 1 HA2 0.01 -0.05 0.19 -0.51 4.01 3.64 2diqA1 GLY 1 HA3 0.01 -0.11 0.03 -0.51 4.01 3.43 2diqA1 SER 2 H 0.01 0.10 0.03 -0.55 8.46 8.05 2diqA1 SER 2 HA 0.01 0.04 0.54 -0.75 4.49 4.32 2diqA1 SER 2 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 2diqA1 SER 2 HB3 0.01 0.00 0.12 -0.04 3.93 4.01 2diqA1 SER 3 H 0.01 0.11 0.17 -0.55 8.46 8.20 2diqA1 SER 3 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 2diqA1 SER 3 HB2 0.00 0.26 0.09 -0.04 3.95 4.27 2diqA1 SER 3 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 2diqA1 GLY 4 H 0.00 0.07 -0.19 -0.55 8.43 7.77 2diqA1 GLY 4 HA2 0.00 -0.07 0.31 -0.51 4.01 3.74 2diqA1 GLY 4 HA3 0.00 0.12 0.41 -0.51 4.01 4.03 2diqA1 SER 5 H 0.01 0.07 0.03 -0.55 8.46 8.01 2diqA1 SER 5 HA 0.00 -0.03 0.29 -0.75 4.49 4.00 2diqA1 SER 5 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 2diqA1 SER 5 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2diqA1 SER 6 H -0.00 0.06 0.19 -0.55 8.46 8.15 2diqA1 SER 6 HA 0.00 0.12 0.47 -0.75 4.49 4.33 2diqA1 SER 6 HB2 -0.01 -0.11 0.15 -0.04 3.95 3.95 2diqA1 SER 6 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.84 2diqA1 GLY 7 H -0.01 0.15 0.05 -0.55 8.43 8.06 2diqA1 GLY 7 HA2 0.01 0.08 0.22 -0.51 4.01 3.81 2diqA1 GLY 7 HA3 0.00 0.07 0.46 -0.51 4.01 4.04 2diqA1 ARG 8 H 0.00 0.21 0.16 -0.55 8.46 8.28 2diqA1 ARG 8 HA -0.09 0.20 0.99 -0.75 4.34 4.69 2diqA1 ARG 8 HB2 0.02 0.04 -0.05 -0.04 1.90 1.87 2diqA1 ARG 8 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2diqA1 ARG 8 HG2 -0.00 0.15 0.01 -0.04 1.67 1.79 2diqA1 ARG 8 HG3 -0.15 -0.02 0.13 -0.04 1.67 1.59 2diqA1 ARG 8 HD2 0.12 0.02 0.00 -0.04 3.22 3.33 2diqA1 ARG 8 HD3 0.19 -0.07 0.01 -0.04 3.22 3.31 2diqA1 SER 9 H -0.08 0.14 0.18 -0.55 8.46 8.16 2diqA1 SER 9 HA -0.01 0.23 0.72 -0.75 4.49 4.67 2diqA1 SER 9 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 2diqA1 SER 9 HB3 -0.01 -0.04 0.13 -0.04 3.93 3.97 2diqA1 LEU 10 H 0.00 0.22 0.18 -0.55 8.37 8.23 2diqA1 LEU 10 HA 0.02 0.13 0.46 -0.75 4.35 4.21 2diqA1 LEU 10 HB2 0.01 -0.04 0.19 -0.04 1.64 1.76 2diqA1 LEU 10 HB3 0.02 0.07 0.00 -0.04 1.64 1.68 2diqA1 LEU 10 HG 0.01 0.01 0.08 -0.04 1.64 1.70 2diqA1 LEU 10 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2diqA1 LEU 10 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2diqA1 GLN 11 H 0.01 0.12 0.03 -0.55 8.47 8.08 2diqA1 GLN 11 HA 0.03 0.10 0.33 -0.75 4.36 4.07 2diqA1 GLN 11 HB2 0.01 -0.04 0.04 -0.04 2.15 2.13 2diqA1 GLN 11 HB3 0.03 0.11 0.02 -0.04 2.02 2.13 2diqA1 GLN 11 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 2diqA1 GLN 11 HG3 0.01 -0.08 0.10 -0.04 2.39 2.38 2diqA1 GLN 11 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2diqA1 GLN 11 HE22 0.01 0.05 0.01 -0.04 7.69 7.72 2diqA1 LEU 12 H 0.01 -0.02 -0.66 -0.55 8.37 7.15 2diqA1 LEU 12 HA 0.06 0.16 0.56 -0.75 4.35 4.38 2diqA1 LEU 12 HB2 -0.03 0.05 0.08 -0.04 1.64 1.70 2diqA1 LEU 12 HB3 -0.03 -0.01 0.17 -0.04 1.64 1.72 2diqA1 LEU 12 HG 0.11 0.00 -0.19 -0.04 1.64 1.52 2diqA1 LEU 12 HD13 0.18 -0.01 0.03 -0.04 0.93 1.09 2diqA1 LEU 12 HD23 -0.57 0.00 -0.03 -0.04 0.89 0.25 2diqA1 ASP 13 H 0.04 0.51 0.12 -0.55 8.40 8.52 2diqA1 ASP 13 HA 0.15 -0.01 0.36 -0.75 4.63 4.38 2diqA1 ASP 13 HB2 0.07 0.07 0.11 -0.04 2.71 2.91 2diqA1 ASP 13 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 2diqA1 LYS 14 H 0.05 0.64 -0.39 -0.55 8.42 8.16 2diqA1 LYS 14 HA 0.05 0.01 0.41 -0.75 4.32 4.03 2diqA1 LYS 14 HB2 0.04 -0.06 0.03 -0.04 1.87 1.83 2diqA1 LYS 14 HB3 0.04 0.18 0.02 -0.04 1.79 2.00 2diqA1 LYS 14 HG2 0.05 -0.06 -0.11 -0.04 1.46 1.30 2diqA1 LYS 14 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.36 2diqA1 LYS 14 HD2 0.06 0.17 -0.18 -0.04 1.69 1.70 2diqA1 LYS 14 HD3 0.07 -0.05 -0.20 -0.04 1.68 1.46 2diqA1 LYS 14 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.87 2diqA1 LYS 14 HE3 0.05 0.05 0.03 -0.04 2.99 3.08 2diqA1 LEU 15 H 0.06 0.41 -0.19 -0.55 8.37 8.11 2diqA1 LEU 15 HA 0.09 0.02 0.53 -0.75 4.35 4.23 2diqA1 LEU 15 HB2 0.10 0.07 0.21 -0.04 1.64 1.97 2diqA1 LEU 15 HB3 0.08 0.09 0.33 -0.04 1.64 2.10 2diqA1 LEU 15 HG -0.00 -0.08 -0.25 -0.04 1.64 1.27 2diqA1 LEU 15 HD13 0.16 -0.02 0.10 -0.04 0.93 1.12 2diqA1 LEU 15 HD23 0.10 0.03 0.05 -0.04 0.89 1.03 2diqA1 VAL 16 H 0.06 0.61 -0.04 -0.55 8.24 8.32 2diqA1 VAL 16 HA -0.15 0.04 0.43 -0.75 4.13 3.69 2diqA1 VAL 16 HB 0.07 0.10 0.11 -0.04 2.12 2.36 2diqA1 VAL 16 HG13 -0.62 0.00 -0.11 -0.04 0.97 0.20 2diqA1 VAL 16 HG23 0.32 -0.01 -0.03 -0.04 0.95 1.18 2diqA1 ASN 17 H 0.02 0.53 -0.17 -0.55 8.53 8.37 2diqA1 ASN 17 HA 0.01 -0.01 0.39 -0.75 4.76 4.39 2diqA1 ASN 17 HB2 0.04 0.11 0.14 -0.04 2.88 3.12 2diqA1 ASN 17 HB3 0.03 0.07 0.05 -0.04 2.79 2.90 2diqA1 ASN 17 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 2diqA1 ASN 17 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.70 2diqA1 GLU 18 H 0.02 0.40 -0.26 -0.55 8.60 8.22 2diqA1 GLU 18 HA 0.05 0.02 0.34 -0.75 4.29 3.94 2diqA1 GLU 18 HB2 0.12 0.12 0.24 -0.04 2.09 2.53 2diqA1 GLU 18 HB3 0.30 -0.06 -0.01 -0.04 1.99 2.17 2diqA1 GLU 18 HG2 0.07 0.24 0.12 -0.04 2.34 2.73 2diqA1 GLU 18 HG3 0.13 -0.05 0.02 -0.04 2.34 2.39 2diqA1 MET 19 H -0.18 0.59 -0.01 -0.55 8.47 8.32 2diqA1 MET 19 HA -0.40 -0.02 0.35 -0.75 4.52 3.68 2diqA1 MET 19 HB2 -0.20 0.10 0.15 -0.04 2.15 2.16 2diqA1 MET 19 HB3 -0.12 -0.09 -0.04 -0.04 2.03 1.74 2diqA1 MET 19 HG2 -1.54 -0.09 0.01 -0.04 2.63 0.98 2diqA1 MET 19 HG3 -0.91 0.12 0.11 -0.04 2.56 1.84 2diqA1 MET 19 HE3 -0.21 -0.05 -0.19 -0.04 2.10 1.61 2diqA1 THR 20 H -0.05 0.57 -0.03 -0.55 8.28 8.23 2diqA1 THR 20 HA 0.15 -0.11 0.37 -0.75 4.39 4.05 2diqA1 THR 20 HB 0.04 0.10 0.22 -0.04 4.32 4.64 2diqA1 THR 20 HG23 0.18 0.01 -0.04 -0.04 1.22 1.33 2diqA1 GLN 21 H 0.02 0.51 -0.00 -0.55 8.47 8.46 2diqA1 GLN 21 HA 0.04 -0.05 0.31 -0.75 4.36 3.90 2diqA1 GLN 21 HB2 0.02 0.27 0.17 -0.04 2.15 2.56 2diqA1 GLN 21 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.92 2diqA1 GLN 21 HG2 0.03 -0.05 0.08 -0.04 2.40 2.42 2diqA1 GLN 21 HG3 0.02 0.03 0.08 -0.04 2.39 2.49 2diqA1 GLN 21 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 2diqA1 GLN 21 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 2diqA1 HIS 22 H -0.01 0.32 -0.95 -0.55 8.41 7.23 2diqA1 HIS 22 HA -0.14 0.07 0.68 -0.75 4.63 4.48 2diqA1 HIS 22 HB2 -0.14 -0.02 0.06 -0.04 3.26 3.12 2diqA1 HIS 22 HB3 -0.45 0.04 0.28 -0.04 3.20 3.03 2diqA1 HIS 22 HD2 -0.18 0.07 -0.06 -0.04 6.97 6.76 2diqA1 HIS 22 HE1 -0.21 -0.07 -0.02 -0.04 7.75 7.40 2diqA1 TYR 23 H -0.65 0.47 0.21 -0.55 8.29 7.77 2diqA1 TYR 23 HA -0.73 -0.00 0.28 -0.75 4.56 3.36 2diqA1 TYR 23 HB2 -2.16 -0.08 -0.02 -0.04 3.06 0.76 2diqA1 TYR 23 HB3 -2.42 0.04 -0.10 -0.04 2.98 0.46 2diqA1 TYR 23 HD2 -0.73 0.02 -0.18 -0.04 7.15 6.21 2diqA1 TYR 23 HE2 -0.47 -0.01 -0.05 -0.04 6.85 6.28 2diqA1 GLU 24 H -0.16 0.50 -0.10 -0.55 8.60 8.29 2diqA1 GLU 24 HA 0.46 -0.07 0.28 -0.75 4.29 4.20 2diqA1 GLU 24 HB2 0.19 -0.07 -0.01 -0.04 2.09 2.15 2diqA1 GLU 24 HB3 0.21 -0.11 -0.09 -0.04 1.99 1.96 2diqA1 GLU 24 HG2 0.04 0.22 -0.29 -0.04 2.34 2.27 2diqA1 GLU 24 HG3 0.06 0.04 -0.43 -0.04 2.34 1.97 2diqA1 ASN 25 H -0.02 0.53 -0.74 -0.55 8.53 7.74 2diqA1 ASN 25 HA 0.04 0.09 0.89 -0.75 4.76 5.03 2diqA1 ASN 25 HB2 0.02 -0.12 0.19 -0.04 2.88 2.93 2diqA1 ASN 25 HB3 0.03 -0.07 -0.00 -0.04 2.79 2.70 2diqA1 ASN 25 HD21 0.02 -0.19 0.10 -0.04 7.03 6.93 2diqA1 ASN 25 HD22 0.02 -0.01 0.24 -0.04 7.74 7.95 2diqA1 SER 26 H -0.01 0.54 -0.11 -0.55 8.46 8.34 2diqA1 SER 26 HA -0.04 0.02 0.79 -0.75 4.49 4.51 2diqA1 SER 26 HB2 -0.29 0.04 0.05 -0.04 3.95 3.71 2diqA1 SER 26 HB3 -0.17 -0.03 0.02 -0.04 3.93 3.70 2diqA1 VAL 27 H -0.02 0.04 0.12 -0.55 8.24 7.84 2diqA1 VAL 27 HA 0.03 0.13 0.50 -0.75 4.13 4.03 2diqA1 VAL 27 HB 0.02 0.07 0.04 -0.04 2.12 2.21 2diqA1 VAL 27 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 2diqA1 VAL 27 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.83 2diqA1 PRO 28 HA 0.09 0.16 0.50 -0.51 4.44 4.67 2diqA1 PRO 28 HB2 0.05 -0.09 0.10 -0.04 2.28 2.29 2diqA1 PRO 28 HB3 0.09 0.17 0.15 -0.04 2.02 2.38 2diqA1 PRO 28 HG2 0.04 -0.06 0.15 -0.04 2.03 2.12 2diqA1 PRO 28 HG3 0.05 -0.01 0.08 -0.04 2.03 2.10 2diqA1 PRO 28 HD2 0.03 0.00 0.21 -0.04 3.68 3.89 2diqA1 PRO 28 HD3 0.06 0.18 0.21 -0.04 3.65 4.06 2diqA1 GLU 29 H 0.05 0.24 0.29 -0.55 8.60 8.63 2diqA1 GLU 29 HA 0.02 0.06 0.65 -0.75 4.29 4.26 2diqA1 GLU 29 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 2diqA1 GLU 29 HB3 0.02 -0.05 -0.05 -0.04 1.99 1.87 2diqA1 GLU 29 HG2 0.00 0.15 0.05 -0.04 2.34 2.50 2diqA1 GLU 29 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2diqA1 ASP 30 H 0.02 0.14 0.12 -0.55 8.40 8.13 2diqA1 ASP 30 HA 0.02 0.15 0.69 -0.75 4.63 4.73 2diqA1 ASP 30 HB2 0.01 -0.02 0.21 -0.04 2.71 2.86 2diqA1 ASP 30 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2diqA1 LEU 31 H 0.02 0.35 0.09 -0.55 8.37 8.27 2diqA1 LEU 31 HA -0.00 0.18 0.89 -0.75 4.35 4.67 2diqA1 LEU 31 HB2 -0.00 0.00 -0.02 -0.04 1.64 1.58 2diqA1 LEU 31 HB3 0.01 -0.01 -0.20 -0.04 1.64 1.40 2diqA1 LEU 31 HG 0.00 -0.04 -0.36 -0.04 1.64 1.20 2diqA1 LEU 31 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2diqA1 LEU 31 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2diqA1 THR 32 H -0.03 0.16 0.09 -0.55 8.28 7.95 2diqA1 THR 32 HA -0.06 0.12 0.73 -0.75 4.39 4.42 2diqA1 THR 32 HB -0.10 -0.01 0.16 -0.04 4.32 4.33 2diqA1 THR 32 HG23 -0.21 0.02 -0.13 -0.04 1.22 0.87 2diqA1 VAL 33 H -0.06 0.23 0.18 -0.55 8.24 8.03 2diqA1 VAL 33 HA -0.09 0.18 0.89 -0.75 4.13 4.35 2diqA1 VAL 33 HB -0.01 0.02 -0.16 -0.04 2.12 1.93 2diqA1 VAL 33 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.89 2diqA1 VAL 33 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 2diqA1 HIS 34 H 0.04 0.19 0.14 -0.55 8.41 8.23 2diqA1 HIS 34 HA 0.01 0.18 0.80 -0.75 4.63 4.87 2diqA1 HIS 34 HB2 0.02 0.00 -0.07 -0.04 3.26 3.16 2diqA1 HIS 34 HB3 0.01 0.07 -0.03 -0.04 3.20 3.21 2diqA1 HIS 34 HD2 0.01 0.01 -0.10 -0.04 6.97 6.85 2diqA1 HIS 34 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2diqA1 VAL 35 H 0.09 0.14 0.01 -0.55 8.24 7.92 2diqA1 VAL 35 HA 0.05 -0.05 -0.12 -0.75 4.13 3.26 2diqA1 VAL 35 HB 0.02 -0.03 -0.70 -0.04 2.12 1.37 2diqA1 VAL 35 HG13 -0.00 -0.03 0.06 -0.04 0.97 0.95 2diqA1 VAL 35 HG23 0.01 0.10 -0.02 -0.04 0.95 1.01 2diqA1 GLY 36 H 0.05 0.39 0.42 -0.55 8.43 8.74 2diqA1 GLY 36 HA2 0.04 -0.00 0.37 -0.51 4.01 3.90 2diqA1 GLY 36 HA3 0.05 0.16 0.92 -0.51 4.01 4.63 2diqA1 ASP 37 H 0.06 0.41 0.28 -0.55 8.40 8.59 2diqA1 ASP 37 HA 0.05 0.15 0.76 -0.75 4.63 4.83 2diqA1 ASP 37 HB2 0.04 0.04 0.22 -0.04 2.71 2.97 2diqA1 ASP 37 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 2diqA1 ILE 38 H 0.04 0.15 0.23 -0.55 8.25 8.12 2diqA1 ILE 38 HA -0.02 0.24 0.99 -0.75 4.18 4.64 2diqA1 ILE 38 HB 0.07 -0.02 0.13 -0.04 1.89 2.03 2diqA1 ILE 38 HG12 0.06 0.00 0.04 -0.04 1.49 1.55 2diqA1 ILE 38 HG13 0.04 0.03 -0.00 -0.04 1.21 1.24 2diqA1 ILE 38 HG23 0.00 0.00 -0.03 -0.04 0.93 0.87 2diqA1 ILE 38 HD13 -0.14 0.02 -0.24 -0.04 0.88 0.48 2diqA1 VAL 39 H -0.02 0.53 0.35 -0.55 8.24 8.55 2diqA1 VAL 39 HA 0.01 -0.03 0.68 -0.75 4.13 4.03 2diqA1 VAL 39 HB 0.01 0.14 0.09 -0.04 2.12 2.32 2diqA1 VAL 39 HG13 0.02 -0.04 -0.32 -0.04 0.97 0.59 2diqA1 VAL 39 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 2diqA1 ALA 40 H -0.06 0.79 0.30 -0.55 8.40 8.89 2diqA1 ALA 40 HA -0.08 0.09 0.81 -0.75 4.34 4.40 2diqA1 ALA 40 HB3 -0.54 -0.02 -0.10 -0.04 1.41 0.72 2diqA1 ALA 41 H -0.00 0.23 0.13 -0.55 8.40 8.21 2diqA1 ALA 41 HA -0.31 0.29 0.77 -0.75 4.34 4.33 2diqA1 ALA 41 HB3 -0.09 -0.01 -0.14 -0.04 1.41 1.13 2diqA1 PRO 42 HA -1.00 0.04 0.08 -0.51 4.44 3.06 2diqA1 PRO 42 HB2 -0.53 -0.01 -0.12 -0.04 2.28 1.58 2diqA1 PRO 42 HB3 -1.43 0.06 -0.06 -0.04 2.02 0.55 2diqA1 PRO 42 HG2 -0.50 -0.04 -0.05 -0.04 2.03 1.40 2diqA1 PRO 42 HG3 -0.77 0.15 0.03 -0.04 2.03 1.40 2diqA1 PRO 42 HD2 -0.65 0.04 0.13 -0.04 3.68 3.16 2diqA1 PRO 42 HD3 -2.70 0.29 0.15 -0.04 3.65 1.35 2diqA1 LEU 43 H -0.22 0.11 0.09 -0.55 8.37 7.81 2diqA1 LEU 43 HA -0.05 0.28 0.99 -0.75 4.35 4.82 2diqA1 LEU 43 HB2 0.23 0.27 0.02 -0.04 1.64 2.12 2diqA1 LEU 43 HB3 0.08 -0.42 0.31 -0.04 1.64 1.57 2diqA1 LEU 43 HG -0.07 -0.34 0.05 -0.04 1.64 1.25 2diqA1 LEU 43 HD13 -0.10 0.06 0.05 -0.04 0.93 0.90 2diqA1 LEU 43 HD23 -0.14 0.04 0.01 -0.04 0.89 0.75 2diqA1 PRO 44 HA -0.06 0.15 0.39 -0.51 4.44 4.40 2diqA1 PRO 44 HB2 -0.06 0.06 0.00 -0.04 2.28 2.25 2diqA1 PRO 44 HB3 -0.07 0.05 0.09 -0.04 2.02 2.05 2diqA1 PRO 44 HG2 -0.08 0.02 0.07 -0.04 2.03 1.99 2diqA1 PRO 44 HG3 -0.07 0.09 0.09 -0.04 2.03 2.10 2diqA1 PRO 44 HD2 -0.08 0.07 0.28 -0.04 3.68 3.90 2diqA1 PRO 44 HD3 -0.10 0.25 0.09 -0.04 3.65 3.85 2diqA1 THR 45 H -0.07 -0.03 -0.27 -0.55 8.28 7.37 2diqA1 THR 45 HA -0.04 0.20 0.64 -0.75 4.39 4.44 2diqA1 THR 45 HB -0.06 0.06 -0.01 -0.04 4.32 4.27 2diqA1 THR 45 HG23 -0.08 0.02 -0.02 -0.04 1.22 1.10 2diqA1 ASN 46 H -0.03 -0.12 -0.05 -0.55 8.53 7.78 2diqA1 ASN 46 HA 0.01 0.22 0.71 -0.75 4.76 4.95 2diqA1 ASN 46 HB2 -0.02 -0.05 0.04 -0.04 2.88 2.81 2diqA1 ASN 46 HB3 0.14 -0.07 0.00 -0.04 2.79 2.82 2diqA1 ASN 46 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.87 2diqA1 ASN 46 HD22 0.11 0.01 -0.05 -0.04 7.74 7.77 2diqA1 GLY 47 H 0.01 -0.02 0.16 -0.55 8.43 8.04 2diqA1 GLY 47 HA2 -0.03 0.13 0.35 -0.51 4.01 3.94 2diqA1 GLY 47 HA3 0.01 0.19 0.76 -0.51 4.01 4.46 2diqA1 SER 48 H 0.05 0.01 0.23 -0.55 8.46 8.21 2diqA1 SER 48 HA 0.04 0.21 0.73 -0.75 4.49 4.72 2diqA1 SER 48 HB2 0.08 -0.08 -0.14 -0.04 3.95 3.77 2diqA1 SER 48 HB3 -0.26 0.07 -0.01 -0.04 3.93 3.69 2diqA1 TRP 49 H 0.16 0.15 0.13 -0.55 7.97 7.86 2diqA1 TRP 49 HA -0.18 0.31 0.48 -0.75 4.62 4.48 2diqA1 TRP 49 HB2 -0.22 -0.05 -0.00 -0.04 3.23 2.92 2diqA1 TRP 49 HB3 -0.36 -0.04 -0.20 -0.04 3.23 2.59 2diqA1 TRP 49 HD1 -0.06 -0.06 0.00 -0.04 7.22 7.06 2diqA1 TRP 49 HE1 0.00 0.11 -0.19 -0.04 10.20 10.08 2diqA1 TRP 49 HE3 -0.43 -0.24 -0.71 -0.04 7.59 6.17 2diqA1 TRP 49 HZ2 -0.01 0.10 -0.18 -0.04 7.44 7.31 2diqA1 TRP 49 HZ3 -0.23 0.05 -0.03 -0.04 7.13 6.88 2diqA1 TRP 49 HH2 -0.06 0.17 -0.25 -0.04 7.19 7.01 2diqA1 TYR 50 H -0.13 0.75 0.29 -0.55 8.29 8.66 2diqA1 TYR 50 HA -0.18 0.11 0.81 -0.75 4.56 4.55 2diqA1 TYR 50 HB2 -1.11 0.05 -0.02 -0.04 3.06 1.94 2diqA1 TYR 50 HB3 -0.75 -0.06 -0.06 -0.04 2.98 2.06 2diqA1 TYR 50 HD2 -0.01 0.04 -0.14 -0.04 7.15 7.00 2diqA1 TYR 50 HE2 0.09 -0.07 -0.11 -0.04 6.85 6.72 2diqA1 ARG 51 H -0.08 0.14 0.10 -0.55 8.46 8.07 2diqA1 ARG 51 HA -0.13 0.23 0.53 -0.75 4.34 4.22 2diqA1 ARG 51 HB2 -0.03 -0.13 0.17 -0.04 1.90 1.87 2diqA1 ARG 51 HB3 -0.04 0.09 0.04 -0.04 1.80 1.85 2diqA1 ARG 51 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 2diqA1 ARG 51 HG3 0.00 -0.07 0.08 -0.04 1.67 1.65 2diqA1 ARG 51 HD2 0.11 0.01 -0.06 -0.04 3.22 3.24 2diqA1 ARG 51 HD3 0.10 0.10 -0.02 -0.04 3.22 3.36 2diqA1 ALA 52 H -0.15 0.53 0.43 -0.55 8.40 8.67 2diqA1 ALA 52 HA -0.17 0.10 0.72 -0.75 4.34 4.23 2diqA1 ALA 52 HB3 -0.06 -0.02 -0.23 -0.04 1.41 1.07 2diqA1 ARG 53 H 0.02 0.34 0.23 -0.55 8.46 8.50 2diqA1 ARG 53 HA 0.00 0.32 1.04 -0.75 4.34 4.95 2diqA1 ARG 53 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 2diqA1 ARG 53 HB3 0.27 -0.03 0.14 -0.04 1.80 2.14 2diqA1 ARG 53 HG2 0.04 0.02 -0.10 -0.04 1.67 1.59 2diqA1 ARG 53 HG3 -0.02 0.01 -0.12 -0.04 1.67 1.50 2diqA1 ARG 53 HD2 0.16 -0.02 -0.02 -0.04 3.22 3.30 2diqA1 ARG 53 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 2diqA1 VAL 54 H 0.04 0.57 0.24 -0.55 8.24 8.54 2diqA1 VAL 54 HA 0.05 0.09 0.34 -0.75 4.13 3.86 2diqA1 VAL 54 HB 0.05 -0.01 0.02 -0.04 2.12 2.15 2diqA1 VAL 54 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 2diqA1 VAL 54 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 2diqA1 LEU 55 H 0.04 0.49 0.32 -0.55 8.37 8.68 2diqA1 LEU 55 HA 0.02 0.17 0.92 -0.75 4.35 4.71 2diqA1 LEU 55 HB2 0.02 -0.06 0.05 -0.04 1.64 1.61 2diqA1 LEU 55 HB3 0.00 -0.03 0.10 -0.04 1.64 1.67 2diqA1 LEU 55 HG 0.08 0.28 -0.04 -0.04 1.64 1.92 2diqA1 LEU 55 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.74 2diqA1 LEU 55 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.68 2diqA1 GLY 56 H 0.03 0.05 0.13 -0.55 8.43 8.09 2diqA1 GLY 56 HA2 0.02 0.00 0.30 -0.51 4.01 3.83 2diqA1 GLY 56 HA3 0.01 0.18 0.76 -0.51 4.01 4.45 2diqA1 THR 57 H 0.01 0.27 0.21 -0.55 8.28 8.22 2diqA1 THR 57 HA 0.01 0.22 1.04 -0.75 4.39 4.91 2diqA1 THR 57 HB 0.01 -0.01 0.05 -0.04 4.32 4.32 2diqA1 THR 57 HG23 0.01 0.14 0.02 -0.04 1.22 1.35 2diqA1 LEU 58 H 0.00 0.69 0.11 -0.55 8.37 8.63 2diqA1 LEU 58 HA -0.00 0.22 0.70 -0.75 4.35 4.51 2diqA1 LEU 58 HB2 -0.00 -0.19 0.02 -0.04 1.64 1.43 2diqA1 LEU 58 HB3 -0.01 -0.10 0.15 -0.04 1.64 1.65 2diqA1 LEU 58 HG -0.00 0.03 -0.33 -0.04 1.64 1.30 2diqA1 LEU 58 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2diqA1 LEU 58 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.76 2diqA1 GLU 59 H -0.01 0.15 0.14 -0.55 8.60 8.34 2diqA1 GLU 59 HA -0.00 0.19 0.47 -0.75 4.29 4.19 2diqA1 GLU 59 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 2diqA1 GLU 59 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 2diqA1 GLU 59 HG2 -0.01 0.03 0.07 -0.04 2.34 2.40 2diqA1 GLU 59 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2diqA1 ASN 60 H -0.01 -0.09 -0.18 -0.55 8.53 7.70 2diqA1 ASN 60 HA -0.00 0.23 0.68 -0.75 4.76 4.91 2diqA1 ASN 60 HB2 -0.01 0.04 -0.02 -0.04 2.88 2.85 2diqA1 ASN 60 HB3 -0.01 0.07 0.03 -0.04 2.79 2.84 2diqA1 ASN 60 HD21 -0.01 0.07 -0.09 -0.04 7.03 6.96 2diqA1 ASN 60 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.67 2diqA1 GLY 61 H -0.00 -0.09 -0.21 -0.55 8.43 7.59 2diqA1 GLY 61 HA2 0.00 0.12 0.26 -0.51 4.01 3.89 2diqA1 GLY 61 HA3 0.00 0.19 0.70 -0.51 4.01 4.40 2diqA1 ASN 62 H -0.00 0.03 -0.07 -0.55 8.53 7.94 2diqA1 ASN 62 HA 0.00 0.05 0.16 -0.75 4.76 4.22 2diqA1 ASN 62 HB2 -0.01 -0.06 -0.10 -0.04 2.88 2.67 2diqA1 ASN 62 HB3 -0.01 -0.03 -0.16 -0.04 2.79 2.55 2diqA1 ASN 62 HD21 -0.03 0.08 -0.44 -0.04 7.03 6.60 2diqA1 ASN 62 HD22 -0.03 0.08 -0.05 -0.04 7.74 7.70 2diqA1 LEU 63 H 0.01 0.47 0.18 -0.55 8.37 8.47 2diqA1 LEU 63 HA 0.02 0.24 1.03 -0.75 4.35 4.88 2diqA1 LEU 63 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 2diqA1 LEU 63 HB3 0.03 0.05 0.07 -0.04 1.64 1.75 2diqA1 LEU 63 HG 0.02 -0.12 0.02 -0.04 1.64 1.52 2diqA1 LEU 63 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 2diqA1 LEU 63 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 2diqA1 ASP 64 H 0.02 0.18 -0.14 -0.55 8.40 7.90 2diqA1 ASP 64 HA 0.02 0.21 0.56 -0.75 4.63 4.66 2diqA1 ASP 64 HB2 0.01 -0.02 -0.06 -0.04 2.71 2.60 2diqA1 ASP 64 HB3 0.02 -0.09 0.08 -0.04 2.70 2.67 2diqA1 LEU 65 H 0.05 0.44 0.25 -0.55 8.37 8.56 2diqA1 LEU 65 HA 0.09 0.24 0.47 -0.75 4.35 4.39 2diqA1 LEU 65 HB2 0.17 -0.08 -0.18 -0.04 1.64 1.51 2diqA1 LEU 65 HB3 0.07 -0.06 -0.28 -0.04 1.64 1.33 2diqA1 LEU 65 HG 0.04 0.10 -0.08 -0.04 1.64 1.66 2diqA1 LEU 65 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 2diqA1 LEU 65 HD23 0.03 0.00 -0.31 -0.04 0.89 0.57 2diqA1 TYR 66 H 0.16 0.30 0.24 -0.55 8.29 8.45 2diqA1 TYR 66 HA 0.09 0.23 1.06 -0.75 4.56 5.19 2diqA1 TYR 66 HB2 0.02 0.04 -0.01 -0.04 3.06 3.07 2diqA1 TYR 66 HB3 0.01 0.05 0.19 -0.04 2.98 3.20 2diqA1 TYR 66 HD2 -0.00 0.04 -0.02 -0.04 7.15 7.13 2diqA1 TYR 66 HE2 0.00 0.07 -0.03 -0.04 6.85 6.85 2diqA1 PHE 67 H 0.25 0.41 0.01 -0.55 8.34 8.46 2diqA1 PHE 67 HA -0.19 0.20 0.47 -0.75 4.62 4.35 2diqA1 PHE 67 HB2 -0.13 0.18 0.01 -0.04 3.15 3.17 2diqA1 PHE 67 HB3 -0.06 -0.31 0.09 -0.04 3.06 2.73 2diqA1 PHE 67 HD2 -0.35 -0.10 -0.16 -0.04 7.28 6.62 2diqA1 PHE 67 HE2 -0.41 -0.01 -0.14 -0.04 7.38 6.77 2diqA1 PHE 67 HZ -0.12 0.10 -0.11 -0.04 7.32 7.15 2diqA1 VAL 68 H -0.32 0.34 0.46 -0.55 8.24 8.16 2diqA1 VAL 68 HA -0.58 0.22 0.44 -0.75 4.13 3.46 2diqA1 VAL 68 HB -0.34 0.06 0.09 -0.04 2.12 1.89 2diqA1 VAL 68 HG13 -0.32 0.04 0.04 -0.04 0.97 0.69 2diqA1 VAL 68 HG23 -0.25 -0.01 -0.08 -0.04 0.95 0.58 2diqA1 ASP 69 H -0.02 0.15 -0.13 -0.55 8.40 7.85 2diqA1 ASP 69 HA 0.07 -0.05 0.68 -0.75 4.63 4.57 2diqA1 ASP 69 HB2 0.30 -0.03 0.11 -0.04 2.71 3.05 2diqA1 ASP 69 HB3 0.17 0.00 0.02 -0.04 2.70 2.85 2diqA1 PHE 70 H 0.37 -0.06 -0.16 -0.55 8.34 7.94 2diqA1 PHE 70 HA 0.02 0.22 0.83 -0.75 4.62 4.94 2diqA1 PHE 70 HB2 0.14 -0.09 0.10 -0.04 3.15 3.26 2diqA1 PHE 70 HB3 -0.01 0.04 0.00 -0.04 3.06 3.05 2diqA1 PHE 70 HD2 -0.01 -0.06 -0.08 -0.04 7.28 7.09 2diqA1 PHE 70 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 2diqA1 PHE 70 HZ 0.21 -0.00 -0.07 -0.04 7.32 7.42 2diqA1 GLY 71 H 0.16 0.04 0.11 -0.55 8.43 8.20 2diqA1 GLY 71 HA2 0.07 0.12 0.29 -0.51 4.01 3.99 2diqA1 GLY 71 HA3 0.13 0.19 0.84 -0.51 4.01 4.67 2diqA1 ASP 72 H 0.06 -0.04 -0.13 -0.55 8.40 7.75 2diqA1 ASP 72 HA -0.03 0.12 0.34 -0.75 4.63 4.30 2diqA1 ASP 72 HB2 -0.43 -0.08 0.03 -0.04 2.71 2.19 2diqA1 ASP 72 HB3 -0.32 -0.01 0.17 -0.04 2.70 2.51 2diqA1 ASN 73 H -0.20 0.15 0.20 -0.55 8.53 8.14 2diqA1 ASN 73 HA -0.01 0.20 1.09 -0.75 4.76 5.28 2diqA1 ASN 73 HB2 -0.07 -0.05 0.07 -0.04 2.88 2.79 2diqA1 ASN 73 HB3 -0.01 0.07 0.09 -0.04 2.79 2.90 2diqA1 ASN 73 HD21 0.14 0.04 0.02 -0.04 7.03 7.19 2diqA1 ASN 73 HD22 0.08 0.03 -0.07 -0.04 7.74 7.73 2diqA1 GLY 74 H -0.00 0.77 0.33 -0.55 8.43 8.98 2diqA1 GLY 74 HA2 -0.15 0.18 0.87 -0.51 4.01 4.41 2diqA1 GLY 74 HA3 -0.01 0.02 0.27 -0.51 4.01 3.77 2diqA1 ASP 75 H -0.03 0.27 0.14 -0.55 8.40 8.23 2diqA1 ASP 75 HA -0.00 0.24 0.62 -0.75 4.63 4.74 2diqA1 ASP 75 HB2 -0.02 -0.06 -0.15 -0.04 2.71 2.43 2diqA1 ASP 75 HB3 -0.02 0.06 -0.10 -0.04 2.70 2.60 2diqA1 CYS 76 H -0.01 0.34 0.19 -0.55 8.50 8.47 2diqA1 CYS 76 HA -0.04 0.11 0.51 -0.75 4.58 4.41 2diqA1 CYS 76 HB2 -0.07 -0.06 -0.24 -0.04 2.97 2.56 2diqA1 CYS 76 HB3 -0.08 0.10 -0.09 -0.04 2.97 2.86 2diqA1 PRO 77 HA 0.00 0.05 0.49 -0.51 4.44 4.47 2diqA1 PRO 77 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 2diqA1 PRO 77 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 2diqA1 PRO 77 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2diqA1 PRO 77 HG3 -0.01 0.12 0.07 -0.04 2.03 2.18 2diqA1 PRO 77 HD2 -0.05 0.19 0.22 -0.04 3.68 4.01 2diqA1 PRO 77 HD3 -0.03 0.14 0.16 -0.04 3.65 3.88 2diqA1 LEU 78 H 0.02 0.18 0.19 -0.55 8.37 8.22 2diqA1 LEU 78 HA 0.03 0.08 0.35 -0.75 4.35 4.05 2diqA1 LEU 78 HB2 0.02 -0.01 0.20 -0.04 1.64 1.81 2diqA1 LEU 78 HB3 0.02 0.01 0.06 -0.04 1.64 1.70 2diqA1 LEU 78 HG 0.02 -0.06 0.09 -0.04 1.64 1.65 2diqA1 LEU 78 HD13 0.01 -0.03 0.13 -0.04 0.93 1.01 2diqA1 LEU 78 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2diqA1 LYS 79 H 0.02 -0.03 -0.33 -0.55 8.42 7.53 2diqA1 LYS 79 HA 0.04 0.16 0.30 -0.75 4.32 4.07 2diqA1 LYS 79 HB2 0.03 0.07 0.02 -0.04 1.87 1.95 2diqA1 LYS 79 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 2diqA1 LYS 79 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 2diqA1 LYS 79 HG3 0.02 -0.21 -0.04 -0.04 1.46 1.19 2diqA1 LYS 79 HD2 0.04 0.10 -0.56 -0.04 1.69 1.24 2diqA1 LYS 79 HD3 0.04 0.03 -0.16 -0.04 1.68 1.55 2diqA1 LYS 79 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 2diqA1 LYS 79 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 2diqA1 ASP 80 H 0.03 0.21 -0.28 -0.55 8.40 7.81 2diqA1 ASP 80 HA 0.09 0.10 0.50 -0.75 4.63 4.57 2diqA1 ASP 80 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 2diqA1 ASP 80 HB3 -0.12 -0.04 0.08 -0.04 2.70 2.58 2diqA1 LEU 81 H 0.08 0.31 -0.58 -0.55 8.37 7.63 2diqA1 LEU 81 HA 0.25 0.15 0.86 -0.75 4.35 4.85 2diqA1 LEU 81 HB2 0.06 0.11 0.09 -0.04 1.64 1.85 2diqA1 LEU 81 HB3 0.07 -0.06 0.01 -0.04 1.64 1.63 2diqA1 LEU 81 HG 0.02 -0.02 -0.43 -0.04 1.64 1.16 2diqA1 LEU 81 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 2diqA1 LEU 81 HD23 -0.04 -0.02 -0.31 -0.04 0.89 0.48 2diqA1 ARG 82 H 0.21 0.63 0.31 -0.55 8.46 9.06 2diqA1 ARG 82 HA 0.04 0.17 0.88 -0.75 4.34 4.68 2diqA1 ARG 82 HB2 -0.84 -0.11 -0.05 -0.04 1.90 0.86 2diqA1 ARG 82 HB3 0.04 -0.00 0.05 -0.04 1.80 1.84 2diqA1 ARG 82 HG2 0.21 0.00 -0.83 -0.04 1.67 1.01 2diqA1 ARG 82 HG3 -0.97 -0.05 -0.19 -0.04 1.67 0.43 2diqA1 ARG 82 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.07 2diqA1 ARG 82 HD3 0.06 -0.04 0.06 -0.04 3.22 3.26 2diqA1 ALA 83 H 0.05 0.17 0.12 -0.55 8.40 8.19 2diqA1 ALA 83 HA 0.04 0.05 0.50 -0.75 4.34 4.17 2diqA1 ALA 83 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 2diqA1 LEU 84 H 0.07 0.21 0.21 -0.55 8.37 8.31 2diqA1 LEU 84 HA 0.28 0.06 0.55 -0.75 4.35 4.49 2diqA1 LEU 84 HB2 0.05 -0.09 -0.10 -0.04 1.64 1.46 2diqA1 LEU 84 HB3 0.11 0.05 0.02 -0.04 1.64 1.78 2diqA1 LEU 84 HG 0.28 0.09 -0.31 -0.04 1.64 1.66 2diqA1 LEU 84 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 2diqA1 LEU 84 HD23 0.12 0.03 -0.21 -0.04 0.89 0.79 2diqA1 ARG 85 H 0.49 0.19 0.16 -0.55 8.46 8.75 2diqA1 ARG 85 HA 0.07 0.10 0.36 -0.75 4.34 4.11 2diqA1 ARG 85 HB2 -0.08 0.04 0.13 -0.04 1.90 1.95 2diqA1 ARG 85 HB3 -0.19 -0.14 0.03 -0.04 1.80 1.46 2diqA1 ARG 85 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.65 2diqA1 ARG 85 HG3 0.08 0.09 0.02 -0.04 1.67 1.83 2diqA1 ARG 85 HD2 0.05 0.07 0.01 -0.04 3.22 3.31 2diqA1 ARG 85 HD3 -0.00 0.00 0.03 -0.04 3.22 3.21 2diqA1 SER 86 H -0.00 0.19 0.18 -0.55 8.46 8.28 2diqA1 SER 86 HA 0.03 0.15 0.38 -0.75 4.49 4.30 2diqA1 SER 86 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 2diqA1 SER 86 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 2diqA1 ASP 87 H -0.15 0.08 -0.25 -0.55 8.40 7.53 2diqA1 ASP 87 HA -0.10 0.09 0.34 -0.75 4.63 4.21 2diqA1 ASP 87 HB2 -0.24 -0.02 0.07 -0.04 2.71 2.48 2diqA1 ASP 87 HB3 -0.61 0.03 -0.07 -0.04 2.70 2.01 2diqA1 PHE 88 H -0.12 0.38 -0.55 -0.55 8.34 7.50 2diqA1 PHE 88 HA 0.04 0.11 0.59 -0.75 4.62 4.61 2diqA1 PHE 88 HB2 0.08 0.15 -0.03 -0.04 3.15 3.31 2diqA1 PHE 88 HB3 0.08 -0.03 0.02 -0.04 3.06 3.09 2diqA1 PHE 88 HD2 0.10 -0.06 0.03 -0.04 7.28 7.31 2diqA1 PHE 88 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 2diqA1 PHE 88 HZ -0.04 0.09 -0.13 -0.04 7.32 7.20 2diqA1 LEU 89 H 0.11 0.32 -0.24 -0.55 8.37 8.01 2diqA1 LEU 89 HA 0.16 0.14 0.60 -0.75 4.35 4.49 2diqA1 LEU 89 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 2diqA1 LEU 89 HB3 0.08 -0.01 -0.00 -0.04 1.64 1.66 2diqA1 LEU 89 HG 0.14 0.04 -0.21 -0.04 1.64 1.58 2diqA1 LEU 89 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2diqA1 LEU 89 HD23 0.21 -0.00 -0.06 -0.04 0.89 0.99 2diqA1 SER 90 H 0.04 0.30 -0.21 -0.55 8.46 8.04 2diqA1 SER 90 HA -0.00 -0.02 0.26 -0.75 4.49 3.98 2diqA1 SER 90 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2diqA1 SER 90 HB3 0.02 0.09 -0.00 -0.04 3.93 4.00 2diqA1 LEU 91 H 0.07 0.06 -0.90 -0.55 8.37 7.06 2diqA1 LEU 91 HA 0.01 0.09 0.67 -0.75 4.35 4.36 2diqA1 LEU 91 HB2 0.07 -0.06 -0.00 -0.04 1.64 1.61 2diqA1 LEU 91 HB3 0.09 0.02 -0.02 -0.04 1.64 1.69 2diqA1 LEU 91 HG 0.03 -0.02 0.03 -0.04 1.64 1.64 2diqA1 LEU 91 HD13 0.05 -0.07 -0.07 -0.04 0.93 0.80 2diqA1 LEU 91 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2diqA1 PRO 92 HA -0.29 0.08 0.39 -0.51 4.44 4.11 2diqA1 PRO 92 HB2 -0.07 0.09 -0.09 -0.04 2.28 2.17 2diqA1 PRO 92 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 2diqA1 PRO 92 HG2 -0.01 -0.02 -0.03 -0.04 2.03 1.93 2diqA1 PRO 92 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2diqA1 PRO 92 HD2 0.00 -0.00 0.20 -0.04 3.68 3.83 2diqA1 PRO 92 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 2diqA1 PHE 93 H -0.46 0.10 0.09 -0.55 8.34 7.52 2diqA1 PHE 93 HA 0.02 -0.02 0.39 -0.75 4.62 4.26 2diqA1 PHE 93 HB2 0.05 -0.01 0.06 -0.04 3.15 3.20 2diqA1 PHE 93 HB3 0.04 0.15 -0.05 -0.04 3.06 3.16 2diqA1 PHE 93 HD2 0.05 0.02 -0.05 -0.04 7.28 7.25 2diqA1 PHE 93 HE2 0.05 0.01 -0.00 -0.04 7.38 7.39 2diqA1 PHE 93 HZ 0.04 -0.02 0.00 -0.04 7.32 7.31 2diqA1 GLN 94 H 0.14 0.06 0.20 -0.55 8.47 8.32 2diqA1 GLN 94 HA 0.05 0.02 0.41 -0.75 4.36 4.08 2diqA1 GLN 94 HB2 -0.01 0.14 0.33 -0.04 2.15 2.57 2diqA1 GLN 94 HB3 -0.03 -0.05 0.11 -0.04 2.02 2.02 2diqA1 GLN 94 HG2 0.05 0.06 0.13 -0.04 2.40 2.59 2diqA1 GLN 94 HG3 -0.02 -0.16 0.07 -0.04 2.39 2.24 2diqA1 GLN 94 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 2diqA1 GLN 94 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.62 2diqA1 ALA 95 H 0.06 0.22 0.24 -0.55 8.40 8.37 2diqA1 ALA 95 HA 0.06 0.04 0.61 -0.75 4.34 4.30 2diqA1 ALA 95 HB3 0.04 -0.07 -0.66 -0.04 1.41 0.68 2diqA1 ILE 96 H 0.09 0.19 0.15 -0.55 8.25 8.13 2diqA1 ILE 96 HA 0.17 0.09 0.82 -0.75 4.18 4.51 2diqA1 ILE 96 HB 0.08 -0.01 0.06 -0.04 1.89 1.97 2diqA1 ILE 96 HG12 0.10 0.14 -0.22 -0.04 1.49 1.48 2diqA1 ILE 96 HG13 0.08 -0.08 -0.03 -0.04 1.21 1.15 2diqA1 ILE 96 HG23 0.09 -0.02 -0.02 -0.04 0.93 0.93 2diqA1 ILE 96 HD13 0.20 -0.02 -0.13 -0.04 0.88 0.89 2diqA1 GLU 97 H 0.13 0.05 0.10 -0.55 8.60 8.34 2diqA1 GLU 97 HA 0.06 0.08 0.39 -0.75 4.29 4.07 2diqA1 GLU 97 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 2diqA1 GLU 97 HB3 -0.02 -0.09 0.16 -0.04 1.99 2.00 2diqA1 GLU 97 HG2 -0.14 0.04 0.00 -0.04 2.34 2.20 2diqA1 GLU 97 HG3 -0.05 0.01 0.03 -0.04 2.34 2.28 2diqA1 CYS 98 H -0.00 0.02 0.12 -0.55 8.50 8.09 2diqA1 CYS 98 HA 0.02 0.02 0.35 -0.75 4.58 4.21 2diqA1 CYS 98 HB2 -0.00 -0.04 0.15 -0.04 2.97 3.04 2diqA1 CYS 98 HB3 0.00 0.09 -0.00 -0.04 2.97 3.02 2diqA1 SER 99 H 0.01 0.01 0.14 -0.55 8.46 8.07 2diqA1 SER 99 HA 0.02 0.06 0.33 -0.75 4.49 4.15 2diqA1 SER 99 HB2 0.01 0.03 0.02 -0.04 3.95 3.98 2diqA1 SER 99 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 2diqA1 LEU 100 H 0.02 0.05 0.13 -0.55 8.37 8.03 2diqA1 LEU 100 HA 0.02 0.16 0.64 -0.75 4.35 4.41 2diqA1 LEU 100 HB2 0.02 -0.09 0.15 -0.04 1.64 1.68 2diqA1 LEU 100 HB3 0.02 0.06 0.09 -0.04 1.64 1.77 2diqA1 LEU 100 HG 0.01 -0.04 0.06 -0.04 1.64 1.63 2diqA1 LEU 100 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 2diqA1 LEU 100 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2diqA1 ALA 101 H 0.01 0.12 0.15 -0.55 8.40 8.14 2diqA1 ALA 101 HA 0.01 0.06 0.35 -0.75 4.34 4.00 2diqA1 ALA 101 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 2diqA1 ARG 102 H 0.01 -0.02 -0.14 -0.55 8.46 7.75 2diqA1 ARG 102 HA 0.00 0.21 0.75 -0.75 4.34 4.55 2diqA1 ARG 102 HB2 0.00 0.11 -0.21 -0.04 1.90 1.77 2diqA1 ARG 102 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.68 2diqA1 ARG 102 HG2 -0.00 -0.03 -0.05 -0.04 1.67 1.54 2diqA1 ARG 102 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.54 2diqA1 ARG 102 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.16 2diqA1 ARG 102 HD3 0.00 0.07 0.07 -0.04 3.22 3.32 2diqA1 ILE 103 H 0.00 -0.07 0.04 -0.55 8.25 7.68 2diqA1 ILE 103 HA -0.00 0.23 0.90 -0.75 4.18 4.55 2diqA1 ILE 103 HB -0.00 0.03 0.11 -0.04 1.89 1.98 2diqA1 ILE 103 HG12 0.00 0.06 -0.47 -0.04 1.49 1.03 2diqA1 ILE 103 HG13 0.00 0.03 -0.07 -0.04 1.21 1.13 2diqA1 ILE 103 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2diqA1 ILE 103 HD13 0.00 -0.03 0.03 -0.04 0.88 0.84 2diqA1 ALA 104 H -0.00 0.14 0.14 -0.55 8.40 8.14 2diqA1 ALA 104 HA 0.00 0.18 0.84 -0.75 4.34 4.61 2diqA1 ALA 104 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 2diqA1 SER 105 H 0.00 0.27 0.20 -0.55 8.46 8.39 2diqA1 SER 105 HA 0.00 0.11 0.66 -0.75 4.49 4.50 2diqA1 SER 105 HB2 0.01 0.03 -0.06 -0.04 3.95 3.88 2diqA1 SER 105 HB3 0.01 -0.08 0.09 -0.04 3.93 3.91 2diqA1 GLY 106 H 0.00 0.06 0.10 -0.55 8.43 8.05 2diqA1 GLY 106 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 2diqA1 GLY 106 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2diqA1 PRO 107 HA 0.00 0.05 0.47 -0.51 4.44 4.45 2diqA1 PRO 107 HB2 0.00 0.11 -0.06 -0.04 2.28 2.29 2diqA1 PRO 107 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2diqA1 PRO 107 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 2diqA1 PRO 107 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 2diqA1 PRO 107 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 2diqA1 PRO 107 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 2diqA1 SER 108 H 0.00 0.09 0.16 -0.55 8.46 8.18 2diqA1 SER 108 HA 0.01 -0.01 0.38 -0.75 4.49 4.11 2diqA1 SER 108 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2diqA1 SER 108 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 2diqA1 SER 109 H 0.01 0.05 0.17 -0.55 8.46 8.14 2diqA1 SER 109 HA 0.00 0.05 0.38 -0.75 4.49 4.18 2diqA1 SER 109 HB2 0.01 -0.04 0.05 -0.04 3.95 3.92 2diqA1 SER 109 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 2diqA1 GLY 110 H 0.00 0.07 0.07 -0.55 8.43 8.03 2diqA1 GLY 110 HA2 0.00 0.06 0.16 -0.51 4.01 3.73 2diqA1 GLY 110 HA3 0.00 0.17 0.28 -0.51 4.01 3.95