============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 -3.126 7.683 -7.845 -99.200 -91.000 HIS 32 0.900 -7.517 -13.031 -6.058 -99.200 -91.000 TYR 36 0.840 -9.793 -0.421 -0.724 -99.200 -91.000 HIS 53 0.900 -7.978 10.762 -1.758 -99.200 -91.000 HIS 71 0.900 -0.922 -6.056 5.453 -99.200 -91.000 HIS 86 0.900 7.275 4.684 -10.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d5gA9 PRO 1 HA 0.01 -0.14 0.24 -0.51 4.44 4.04 1d5gA9 PRO 1 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1d5gA9 PRO 1 HB3 0.00 0.01 0.02 -0.04 2.02 2.02 1d5gA9 PRO 1 HG2 0.00 -0.01 0.04 -0.04 2.03 2.02 1d5gA9 PRO 1 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 1d5gA9 PRO 1 HD2 0.00 -0.01 0.03 -0.04 3.68 3.66 1d5gA9 PRO 1 HD3 0.01 -0.02 0.04 -0.04 3.65 3.63 1d5gA9 LYS 2 H 0.01 0.05 0.04 -0.55 8.42 7.97 1d5gA9 LYS 2 HA 0.00 0.18 0.63 -0.75 4.32 4.39 1d5gA9 LYS 2 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 1d5gA9 LYS 2 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1d5gA9 LYS 2 HG2 0.01 -0.11 -0.06 -0.04 1.46 1.26 1d5gA9 LYS 2 HG3 0.01 -0.00 -0.34 -0.04 1.46 1.08 1d5gA9 LYS 2 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1d5gA9 LYS 2 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1d5gA9 LYS 2 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 1d5gA9 LYS 2 HE3 0.02 -0.08 0.02 -0.04 2.99 2.92 1d5gA9 PRO 3 HA -0.01 0.11 0.41 -0.51 4.44 4.45 1d5gA9 PRO 3 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 1d5gA9 PRO 3 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1d5gA9 PRO 3 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1d5gA9 PRO 3 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1d5gA9 PRO 3 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1d5gA9 PRO 3 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1d5gA9 GLY 4 H 0.01 0.06 -0.20 -0.55 8.43 7.75 1d5gA9 GLY 4 HA2 -0.00 0.12 0.78 -0.51 4.01 4.40 1d5gA9 GLY 4 HA3 0.02 0.18 0.38 -0.51 4.01 4.07 1d5gA9 ASP 5 H -0.02 0.31 -0.24 -0.55 8.40 7.91 1d5gA9 ASP 5 HA 0.03 0.02 0.59 -0.75 4.63 4.51 1d5gA9 ASP 5 HB2 0.02 -0.05 0.12 -0.04 2.71 2.76 1d5gA9 ASP 5 HB3 0.00 0.13 0.01 -0.04 2.70 2.81 1d5gA9 ILE 6 H 0.05 0.07 0.21 -0.55 8.25 8.03 1d5gA9 ILE 6 HA 0.15 0.17 0.79 -0.75 4.18 4.53 1d5gA9 ILE 6 HB 0.04 -0.05 0.17 -0.04 1.89 2.00 1d5gA9 ILE 6 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 1d5gA9 ILE 6 HG13 0.03 0.04 -0.06 -0.04 1.21 1.17 1d5gA9 ILE 6 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1d5gA9 ILE 6 HD13 0.03 0.01 0.04 -0.04 0.88 0.92 1d5gA9 PHE 7 H 0.11 0.84 0.47 -0.55 8.34 9.20 1d5gA9 PHE 7 HA -0.03 0.12 0.84 -0.75 4.62 4.80 1d5gA9 PHE 7 HB2 -0.04 -0.00 0.03 -0.04 3.15 3.09 1d5gA9 PHE 7 HB3 -0.04 0.07 -0.24 -0.04 3.06 2.82 1d5gA9 PHE 7 HD2 -0.06 0.05 -0.10 -0.04 7.28 7.13 1d5gA9 PHE 7 HE2 -0.09 -0.01 -0.39 -0.04 7.38 6.85 1d5gA9 PHE 7 HZ -0.14 -0.09 -0.11 -0.04 7.32 6.94 1d5gA9 GLU 8 H 0.07 0.24 0.15 -0.55 8.60 8.51 1d5gA9 GLU 8 HA -0.24 0.20 1.17 -0.75 4.29 4.66 1d5gA9 GLU 8 HB2 -0.04 0.04 0.03 -0.04 2.09 2.09 1d5gA9 GLU 8 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.85 1d5gA9 GLU 8 HG2 0.04 -0.03 0.11 -0.04 2.34 2.42 1d5gA9 GLU 8 HG3 0.06 0.02 0.11 -0.04 2.34 2.49 1d5gA9 VAL 9 H -0.34 0.47 0.28 -0.55 8.24 8.10 1d5gA9 VAL 9 HA -0.04 0.16 0.81 -0.75 4.13 4.30 1d5gA9 VAL 9 HB -0.06 0.05 -0.07 -0.04 2.12 2.01 1d5gA9 VAL 9 HG13 -0.14 0.01 -0.24 -0.04 0.97 0.56 1d5gA9 VAL 9 HG23 -0.21 -0.00 -0.14 -0.04 0.95 0.55 1d5gA9 GLU 10 H 0.01 0.25 0.21 -0.55 8.60 8.53 1d5gA9 GLU 10 HA 0.07 0.26 1.02 -0.75 4.29 4.88 1d5gA9 GLU 10 HB2 0.06 -0.01 -0.06 -0.04 2.09 2.04 1d5gA9 GLU 10 HB3 0.15 0.02 0.05 -0.04 1.99 2.17 1d5gA9 GLU 10 HG2 0.10 0.01 -0.04 -0.04 2.34 2.37 1d5gA9 GLU 10 HG3 0.21 0.01 -0.24 -0.04 2.34 2.28 1d5gA9 LEU 11 H 0.03 0.74 0.35 -0.55 8.37 8.94 1d5gA9 LEU 11 HA 0.02 0.13 0.50 -0.75 4.35 4.24 1d5gA9 LEU 11 HB2 -0.00 -0.07 0.03 -0.04 1.64 1.56 1d5gA9 LEU 11 HB3 0.01 0.08 0.01 -0.04 1.64 1.70 1d5gA9 LEU 11 HG -0.00 -0.00 -0.24 -0.04 1.64 1.36 1d5gA9 LEU 11 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.85 1d5gA9 LEU 11 HD23 0.01 0.02 0.09 -0.04 0.89 0.97 1d5gA9 ALA 12 H 0.01 0.30 0.17 -0.55 8.40 8.33 1d5gA9 ALA 12 HA 0.01 0.16 0.95 -0.75 4.34 4.70 1d5gA9 ALA 12 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1d5gA9 LYS 13 H 0.01 0.54 0.18 -0.55 8.42 8.60 1d5gA9 LYS 13 HA 0.00 0.04 0.21 -0.75 4.32 3.81 1d5gA9 LYS 13 HB2 0.00 -0.07 -0.00 -0.04 1.87 1.76 1d5gA9 LYS 13 HB3 0.00 0.12 0.21 -0.04 1.79 2.08 1d5gA9 LYS 13 HG2 0.00 0.09 -0.34 -0.04 1.46 1.17 1d5gA9 LYS 13 HG3 0.00 -0.20 -0.47 -0.04 1.46 0.76 1d5gA9 LYS 13 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1d5gA9 LYS 13 HD3 0.00 0.09 0.02 -0.04 1.68 1.74 1d5gA9 LYS 13 HE2 0.00 -0.20 -0.08 -0.04 2.99 2.67 1d5gA9 LYS 13 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1d5gA9 ASN 14 H 0.00 0.20 0.26 -0.55 8.53 8.45 1d5gA9 ASN 14 HA 0.00 0.22 0.91 -0.75 4.76 5.14 1d5gA9 ASN 14 HB2 0.00 0.01 0.10 -0.04 2.88 2.95 1d5gA9 ASN 14 HB3 0.00 0.09 0.03 -0.04 2.79 2.87 1d5gA9 ASN 14 HD21 0.01 0.04 0.06 -0.04 7.03 7.09 1d5gA9 ASN 14 HD22 0.01 -0.01 0.09 -0.04 7.74 7.78 1d5gA9 ASP 15 H 0.00 0.09 0.23 -0.55 8.40 8.18 1d5gA9 ASP 15 HA 0.00 0.15 0.64 -0.75 4.63 4.67 1d5gA9 ASP 15 HB2 0.00 -0.10 0.15 -0.04 2.71 2.72 1d5gA9 ASP 15 HB3 0.00 0.02 -0.01 -0.04 2.70 2.68 1d5gA9 ASN 16 H 0.00 0.17 0.16 -0.55 8.53 8.32 1d5gA9 ASN 16 HA 0.00 0.21 0.16 -0.75 4.76 4.38 1d5gA9 ASN 16 HB2 0.00 -0.10 0.14 -0.04 2.88 2.89 1d5gA9 ASN 16 HB3 0.00 0.24 0.01 -0.04 2.79 3.01 1d5gA9 ASN 16 HD21 0.00 -0.11 -0.25 -0.04 7.03 6.63 1d5gA9 ASN 16 HD22 0.01 0.15 -0.54 -0.04 7.74 7.32 1d5gA9 SER 17 H 0.00 0.10 0.05 -0.55 8.46 8.06 1d5gA9 SER 17 HA 0.00 0.19 0.74 -0.75 4.49 4.67 1d5gA9 SER 17 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 1d5gA9 SER 17 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 1d5gA9 LEU 18 H 0.00 0.06 0.06 -0.55 8.37 7.95 1d5gA9 LEU 18 HA 0.00 0.24 0.76 -0.75 4.35 4.59 1d5gA9 LEU 18 HB2 0.00 -0.06 0.18 -0.04 1.64 1.71 1d5gA9 LEU 18 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 1d5gA9 LEU 18 HG -0.01 0.08 -0.18 -0.04 1.64 1.49 1d5gA9 LEU 18 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1d5gA9 LEU 18 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1d5gA9 GLY 19 H 0.01 0.12 0.17 -0.55 8.43 8.18 1d5gA9 GLY 19 HA2 0.01 0.12 0.36 -0.51 4.01 3.99 1d5gA9 GLY 19 HA3 0.01 0.08 0.88 -0.51 4.01 4.46 1d5gA9 ILE 20 H 0.01 0.14 0.21 -0.55 8.25 8.06 1d5gA9 ILE 20 HA 0.02 0.13 1.00 -0.75 4.18 4.57 1d5gA9 ILE 20 HB 0.01 -0.04 -0.47 -0.04 1.89 1.35 1d5gA9 ILE 20 HG12 0.02 0.10 -0.05 -0.04 1.49 1.52 1d5gA9 ILE 20 HG13 0.03 0.03 -0.02 -0.04 1.21 1.21 1d5gA9 ILE 20 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1d5gA9 ILE 20 HD13 0.02 -0.00 -0.23 -0.04 0.88 0.63 1d5gA9 SER 21 H 0.03 0.63 0.35 -0.55 8.46 8.92 1d5gA9 SER 21 HA 0.04 0.15 0.97 -0.75 4.49 4.89 1d5gA9 SER 21 HB2 0.04 0.07 0.09 -0.04 3.95 4.10 1d5gA9 SER 21 HB3 0.02 0.00 -0.08 -0.04 3.93 3.83 1d5gA9 VAL 22 H 0.07 0.22 0.22 -0.55 8.24 8.20 1d5gA9 VAL 22 HA 0.07 0.13 1.00 -0.75 4.13 4.58 1d5gA9 VAL 22 HB 0.14 -0.03 0.02 -0.04 2.12 2.21 1d5gA9 VAL 22 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1d5gA9 VAL 22 HG23 0.05 0.01 -0.29 -0.04 0.95 0.67 1d5gA9 THR 23 H 0.08 0.73 0.35 -0.55 8.28 8.89 1d5gA9 THR 23 HA 0.05 0.11 0.38 -0.75 4.39 4.19 1d5gA9 THR 23 HB 0.05 0.07 0.04 -0.04 4.32 4.44 1d5gA9 THR 23 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 1d5gA9 GLY 24 H -0.03 0.19 0.16 -0.55 8.43 8.21 1d5gA9 GLY 24 HA2 -0.08 0.04 0.38 -0.51 4.01 3.84 1d5gA9 GLY 24 HA3 -0.09 0.15 0.88 -0.51 4.01 4.44 1d5gA9 GLY 25 H -0.16 0.63 0.27 -0.55 8.43 8.62 1d5gA9 GLY 25 HA2 -0.20 0.09 0.23 -0.51 4.01 3.61 1d5gA9 GLY 25 HA3 -0.69 0.03 0.54 -0.51 4.01 3.38 1d5gA9 VAL 26 H -0.10 0.02 -0.36 -0.55 8.24 7.26 1d5gA9 VAL 26 HA 0.00 0.06 0.61 -0.75 4.13 4.05 1d5gA9 VAL 26 HB -0.02 0.07 -0.01 -0.04 2.12 2.12 1d5gA9 VAL 26 HG13 0.01 -0.00 0.05 -0.04 0.97 0.99 1d5gA9 VAL 26 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 1d5gA9 ASN 27 H 0.01 0.12 0.13 -0.55 8.53 8.24 1d5gA9 ASN 27 HA 0.02 0.12 -0.04 -0.75 4.76 4.10 1d5gA9 ASN 27 HB2 0.02 0.06 0.07 -0.04 2.88 2.99 1d5gA9 ASN 27 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 1d5gA9 ASN 27 HD21 0.02 -0.05 0.11 -0.04 7.03 7.07 1d5gA9 ASN 27 HD22 0.01 0.04 0.05 -0.04 7.74 7.81 1d5gA9 THR 28 H 0.00 0.16 -0.26 -0.55 8.28 7.63 1d5gA9 THR 28 HA 0.01 0.21 0.35 -0.75 4.39 4.20 1d5gA9 THR 28 HB 0.02 0.03 0.12 -0.04 4.32 4.44 1d5gA9 THR 28 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.16 1d5gA9 SER 29 H -0.03 0.71 0.03 -0.55 8.46 8.63 1d5gA9 SER 29 HA -0.05 0.07 0.28 -0.75 4.49 4.05 1d5gA9 SER 29 HB2 -0.08 -0.02 0.18 -0.04 3.95 3.99 1d5gA9 SER 29 HB3 -0.05 0.05 0.16 -0.04 3.93 4.05 1d5gA9 VAL 30 H -0.08 0.11 0.16 -0.55 8.24 7.88 1d5gA9 VAL 30 HA -0.12 0.13 0.66 -0.75 4.13 4.04 1d5gA9 VAL 30 HB -0.21 -0.02 0.03 -0.04 2.12 1.88 1d5gA9 VAL 30 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1d5gA9 VAL 30 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1d5gA9 ARG 31 H -0.09 0.42 0.11 -0.55 8.46 8.35 1d5gA9 ARG 31 HA -0.01 0.20 0.35 -0.75 4.34 4.11 1d5gA9 ARG 31 HB2 -0.26 0.02 -0.09 -0.04 1.90 1.53 1d5gA9 ARG 31 HB3 -0.30 -0.17 0.13 -0.04 1.80 1.41 1d5gA9 ARG 31 HG2 -0.03 0.05 -0.29 -0.04 1.67 1.35 1d5gA9 ARG 31 HG3 -0.07 -0.03 -0.06 -0.04 1.67 1.47 1d5gA9 ARG 31 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1d5gA9 ARG 31 HD3 0.09 -0.05 0.04 -0.04 3.22 3.26 1d5gA9 HIS 32 H -0.30 0.15 0.03 -0.55 8.41 7.74 1d5gA9 HIS 32 HA -0.01 0.29 0.70 -0.75 4.63 4.87 1d5gA9 HIS 32 HB2 -0.00 0.05 0.22 -0.04 3.26 3.49 1d5gA9 HIS 32 HB3 -0.00 0.01 0.14 -0.04 3.20 3.31 1d5gA9 HIS 32 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 1d5gA9 HIS 32 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 1d5gA9 GLY 33 H -0.07 0.41 -0.52 -0.55 8.43 7.69 1d5gA9 GLY 33 HA2 -0.06 0.18 -0.03 -0.51 4.01 3.59 1d5gA9 GLY 33 HA3 -0.09 0.07 0.42 -0.51 4.01 3.90 1d5gA9 GLY 34 H -0.08 0.22 -0.01 -0.55 8.43 8.02 1d5gA9 GLY 34 HA2 -0.06 0.09 0.37 -0.51 4.01 3.89 1d5gA9 GLY 34 HA3 -0.06 0.14 0.61 -0.51 4.01 4.19 1d5gA9 ILE 35 H -0.01 0.32 0.19 -0.55 8.25 8.20 1d5gA9 ILE 35 HA -0.05 0.10 0.91 -0.75 4.18 4.39 1d5gA9 ILE 35 HB -0.02 0.03 0.07 -0.04 1.89 1.92 1d5gA9 ILE 35 HG12 -0.06 -0.10 -0.38 -0.04 1.49 0.91 1d5gA9 ILE 35 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.07 1d5gA9 ILE 35 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 1d5gA9 ILE 35 HD13 -0.15 0.01 -0.14 -0.04 0.88 0.55 1d5gA9 TYR 36 H 0.09 0.47 0.34 -0.55 8.29 8.64 1d5gA9 TYR 36 HA -0.01 0.23 1.01 -0.75 4.56 5.03 1d5gA9 TYR 36 HB2 -0.04 -0.07 -0.02 -0.04 3.06 2.89 1d5gA9 TYR 36 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.86 1d5gA9 TYR 36 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.97 1d5gA9 TYR 36 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1d5gA9 VAL 37 H -0.20 0.63 0.24 -0.55 8.24 8.36 1d5gA9 VAL 37 HA 0.03 0.07 0.69 -0.75 4.13 4.17 1d5gA9 VAL 37 HB -0.03 -0.08 0.21 -0.04 2.12 2.18 1d5gA9 VAL 37 HG13 0.03 -0.01 -0.36 -0.04 0.97 0.60 1d5gA9 VAL 37 HG23 -0.04 0.03 -0.12 -0.04 0.95 0.77 1d5gA9 LYS 38 H 0.06 0.58 0.38 -0.55 8.42 8.88 1d5gA9 LYS 38 HA 0.09 0.12 0.70 -0.75 4.32 4.47 1d5gA9 LYS 38 HB2 0.07 -0.00 -0.36 -0.04 1.87 1.53 1d5gA9 LYS 38 HB3 0.05 -0.04 -0.35 -0.04 1.79 1.41 1d5gA9 LYS 38 HG2 0.04 -0.01 -0.33 -0.04 1.46 1.12 1d5gA9 LYS 38 HG3 0.04 -0.00 -0.11 -0.04 1.46 1.35 1d5gA9 LYS 38 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 1d5gA9 LYS 38 HD3 0.04 0.03 -0.10 -0.04 1.68 1.61 1d5gA9 LYS 38 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 1d5gA9 LYS 38 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 1d5gA9 ALA 39 H 0.04 0.33 0.18 -0.55 8.40 8.40 1d5gA9 ALA 39 HA 0.04 0.07 0.54 -0.75 4.34 4.23 1d5gA9 ALA 39 HB3 0.03 0.05 -0.12 -0.04 1.41 1.33 1d5gA9 VAL 40 H 0.03 0.21 0.12 -0.55 8.24 8.05 1d5gA9 VAL 40 HA 0.03 0.04 0.84 -0.75 4.13 4.28 1d5gA9 VAL 40 HB 0.03 0.02 0.06 -0.04 2.12 2.19 1d5gA9 VAL 40 HG13 0.02 0.05 -0.28 -0.04 0.97 0.73 1d5gA9 VAL 40 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 1d5gA9 ILE 41 H 0.02 0.44 0.23 -0.55 8.25 8.40 1d5gA9 ILE 41 HA 0.01 0.18 0.61 -0.75 4.18 4.23 1d5gA9 ILE 41 HB 0.01 0.00 -0.06 -0.04 1.89 1.80 1d5gA9 ILE 41 HG12 0.02 -0.09 -0.24 -0.04 1.49 1.14 1d5gA9 ILE 41 HG13 0.01 -0.00 -0.21 -0.04 1.21 0.97 1d5gA9 ILE 41 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1d5gA9 ILE 41 HD13 0.01 0.02 -0.19 -0.04 0.88 0.69 1d5gA9 PRO 42 HA 0.01 0.09 0.37 -0.51 4.44 4.41 1d5gA9 PRO 42 HB2 0.01 0.04 0.20 -0.04 2.28 2.49 1d5gA9 PRO 42 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1d5gA9 PRO 42 HG2 0.01 0.03 -0.00 -0.04 2.03 2.02 1d5gA9 PRO 42 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1d5gA9 PRO 42 HD2 0.01 0.06 0.14 -0.04 3.68 3.86 1d5gA9 PRO 42 HD3 0.01 0.28 0.22 -0.04 3.65 4.12 1d5gA9 GLN 43 H 0.01 0.49 -0.84 -0.55 8.47 7.58 1d5gA9 GLN 43 HA 0.01 0.14 0.56 -0.75 4.36 4.31 1d5gA9 GLN 43 HB2 0.01 -0.06 0.00 -0.04 2.15 2.06 1d5gA9 GLN 43 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1d5gA9 GLN 43 HG2 0.00 0.09 -0.03 -0.04 2.40 2.42 1d5gA9 GLN 43 HG3 0.01 -0.05 -0.50 -0.04 2.39 1.80 1d5gA9 GLN 43 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1d5gA9 GLN 43 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1d5gA9 GLY 44 H 0.01 0.28 0.07 -0.55 8.43 8.24 1d5gA9 GLY 44 HA2 0.01 0.07 0.52 -0.51 4.01 4.10 1d5gA9 GLY 44 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 1d5gA9 ALA 45 H 0.01 0.17 0.07 -0.55 8.40 8.10 1d5gA9 ALA 45 HA 0.01 0.03 0.49 -0.75 4.34 4.12 1d5gA9 ALA 45 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1d5gA9 ALA 46 H 0.01 0.56 -0.06 -0.55 8.40 8.36 1d5gA9 ALA 46 HA 0.01 0.01 0.45 -0.75 4.34 4.06 1d5gA9 ALA 46 HB3 0.01 0.02 -0.12 -0.04 1.41 1.28 1d5gA9 GLU 47 H 0.01 0.26 -0.27 -0.55 8.60 8.06 1d5gA9 GLU 47 HA 0.02 0.09 0.56 -0.75 4.29 4.20 1d5gA9 GLU 47 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.00 1d5gA9 GLU 47 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 1d5gA9 GLU 47 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1d5gA9 GLU 47 HG3 0.01 0.06 -0.16 -0.04 2.34 2.22 1d5gA9 SER 48 H 0.01 0.22 -0.03 -0.55 8.46 8.11 1d5gA9 SER 48 HA 0.01 0.04 0.35 -0.75 4.49 4.13 1d5gA9 SER 48 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 1d5gA9 SER 48 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 1d5gA9 ASP 49 H 0.01 0.56 -0.08 -0.55 8.40 8.34 1d5gA9 ASP 49 HA 0.01 0.07 0.54 -0.75 4.63 4.49 1d5gA9 ASP 49 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 1d5gA9 ASP 49 HB3 0.01 -0.09 0.13 -0.04 2.70 2.72 1d5gA9 GLY 50 H 0.01 0.25 -0.02 -0.55 8.43 8.12 1d5gA9 GLY 50 HA2 0.02 0.02 0.40 -0.51 4.01 3.93 1d5gA9 GLY 50 HA3 0.02 0.16 0.58 -0.51 4.01 4.25 1d5gA9 ARG 51 H 0.01 -0.05 0.18 -0.55 8.46 8.05 1d5gA9 ARG 51 HA -0.04 0.21 0.74 -0.75 4.34 4.50 1d5gA9 ARG 51 HB2 0.02 0.07 -0.31 -0.04 1.90 1.64 1d5gA9 ARG 51 HB3 0.04 -0.07 -0.03 -0.04 1.80 1.70 1d5gA9 ARG 51 HG2 0.20 -0.06 -0.13 -0.04 1.67 1.64 1d5gA9 ARG 51 HG3 0.04 0.06 0.01 -0.04 1.67 1.74 1d5gA9 ARG 51 HD2 0.04 0.06 -0.05 -0.04 3.22 3.23 1d5gA9 ARG 51 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.13 1d5gA9 ILE 52 H 0.01 0.02 0.20 -0.55 8.25 7.93 1d5gA9 ILE 52 HA -0.03 0.18 0.77 -0.75 4.18 4.35 1d5gA9 ILE 52 HB 0.02 -0.04 -0.02 -0.04 1.89 1.81 1d5gA9 ILE 52 HG12 0.15 0.10 -0.26 -0.04 1.49 1.44 1d5gA9 ILE 52 HG13 0.07 -0.09 -0.26 -0.04 1.21 0.89 1d5gA9 ILE 52 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1d5gA9 ILE 52 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 1d5gA9 HIS 53 H -0.08 0.21 0.08 -0.55 8.41 8.08 1d5gA9 HIS 53 HA 0.01 0.12 0.63 -0.75 4.63 4.63 1d5gA9 HIS 53 HB2 0.00 -0.09 0.11 -0.04 3.26 3.24 1d5gA9 HIS 53 HB3 0.00 0.09 -0.22 -0.04 3.20 3.03 1d5gA9 HIS 53 HD2 -0.01 0.01 -0.33 -0.04 6.97 6.59 1d5gA9 HIS 53 HE1 -0.05 0.02 -0.09 -0.04 7.75 7.60 1d5gA9 LYS 54 H 0.09 0.13 0.07 -0.55 8.42 8.16 1d5gA9 LYS 54 HA 0.06 -0.01 0.14 -0.75 4.32 3.76 1d5gA9 LYS 54 HB2 0.03 0.13 0.06 -0.04 1.87 2.05 1d5gA9 LYS 54 HB3 0.03 -0.03 0.12 -0.04 1.79 1.88 1d5gA9 LYS 54 HG2 -0.05 -0.08 0.12 -0.04 1.46 1.41 1d5gA9 LYS 54 HG3 -0.08 0.04 0.02 -0.04 1.46 1.40 1d5gA9 LYS 54 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 1d5gA9 LYS 54 HD3 -0.01 -0.01 0.07 -0.04 1.68 1.69 1d5gA9 LYS 54 HE2 -0.07 -0.00 0.00 -0.04 2.99 2.88 1d5gA9 LYS 54 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1d5gA9 GLY 55 H 0.05 0.65 0.26 -0.55 8.43 8.85 1d5gA9 GLY 55 HA2 0.05 0.04 0.41 -0.51 4.01 4.00 1d5gA9 GLY 55 HA3 0.07 0.07 0.57 -0.51 4.01 4.20 1d5gA9 ASP 56 H -0.02 0.28 -0.13 -0.55 8.40 7.98 1d5gA9 ASP 56 HA -0.09 0.08 0.82 -0.75 4.63 4.68 1d5gA9 ASP 56 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1d5gA9 ASP 56 HB3 0.06 0.09 0.07 -0.04 2.70 2.87 1d5gA9 ARG 57 H -0.09 0.74 0.25 -0.55 8.46 8.80 1d5gA9 ARG 57 HA -0.32 0.13 0.87 -0.75 4.34 4.27 1d5gA9 ARG 57 HB2 -0.23 0.05 -0.10 -0.04 1.90 1.58 1d5gA9 ARG 57 HB3 -0.06 0.01 0.09 -0.04 1.80 1.80 1d5gA9 ARG 57 HG2 0.07 0.01 0.01 -0.04 1.67 1.72 1d5gA9 ARG 57 HG3 0.13 0.00 -0.05 -0.04 1.67 1.71 1d5gA9 ARG 57 HD2 -0.01 0.05 -0.40 -0.04 3.22 2.81 1d5gA9 ARG 57 HD3 0.04 -0.04 -0.09 -0.04 3.22 3.09 1d5gA9 VAL 58 H -0.08 0.41 0.28 -0.55 8.24 8.29 1d5gA9 VAL 58 HA -0.11 0.03 0.73 -0.75 4.13 4.02 1d5gA9 VAL 58 HB -0.10 0.02 -0.02 -0.04 2.12 1.99 1d5gA9 VAL 58 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 1d5gA9 VAL 58 HG23 -0.04 0.05 -0.10 -0.04 0.95 0.81 1d5gA9 LEU 59 H -0.09 0.54 0.36 -0.55 8.37 8.64 1d5gA9 LEU 59 HA -0.03 0.12 0.88 -0.75 4.35 4.56 1d5gA9 LEU 59 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 1d5gA9 LEU 59 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.57 1d5gA9 LEU 59 HG -0.03 0.03 -0.35 -0.04 1.64 1.24 1d5gA9 LEU 59 HD13 -0.02 -0.00 -0.13 -0.04 0.93 0.75 1d5gA9 LEU 59 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1d5gA9 ALA 60 H -0.06 0.20 0.20 -0.55 8.40 8.19 1d5gA9 ALA 60 HA -0.02 0.21 0.44 -0.75 4.34 4.21 1d5gA9 ALA 60 HB3 -0.02 -0.02 -0.44 -0.04 1.41 0.89 1d5gA9 VAL 61 H -0.01 0.61 0.22 -0.55 8.24 8.51 1d5gA9 VAL 61 HA -0.03 0.10 0.90 -0.75 4.13 4.35 1d5gA9 VAL 61 HB -0.00 0.03 0.24 -0.04 2.12 2.35 1d5gA9 VAL 61 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.89 1d5gA9 VAL 61 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.89 1d5gA9 ASN 62 H -0.00 0.41 0.21 -0.55 8.53 8.61 1d5gA9 ASN 62 HA 0.16 0.02 0.21 -0.75 4.76 4.40 1d5gA9 ASN 62 HB2 0.06 0.06 0.07 -0.04 2.88 3.03 1d5gA9 ASN 62 HB3 0.03 0.10 -0.06 -0.04 2.79 2.82 1d5gA9 ASN 62 HD21 0.02 0.03 0.07 -0.04 7.03 7.10 1d5gA9 ASN 62 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1d5gA9 GLY 63 H 0.03 0.07 -0.44 -0.55 8.43 7.55 1d5gA9 GLY 63 HA2 0.03 -0.02 0.21 -0.51 4.01 3.71 1d5gA9 GLY 63 HA3 0.03 0.21 0.61 -0.51 4.01 4.34 1d5gA9 VAL 64 H 0.01 0.46 -0.62 -0.55 8.24 7.54 1d5gA9 VAL 64 HA 0.01 0.10 0.55 -0.75 4.13 4.03 1d5gA9 VAL 64 HB 0.01 0.09 0.13 -0.04 2.12 2.31 1d5gA9 VAL 64 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1d5gA9 VAL 64 HG23 0.01 0.04 -0.07 -0.04 0.95 0.89 1d5gA9 SER 65 H 0.00 0.26 0.15 -0.55 8.46 8.33 1d5gA9 SER 65 HA -0.01 0.07 0.72 -0.75 4.49 4.53 1d5gA9 SER 65 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1d5gA9 SER 65 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.82 1d5gA9 LEU 66 H -0.00 0.26 0.02 -0.55 8.37 8.10 1d5gA9 LEU 66 HA 0.01 0.19 0.86 -0.75 4.35 4.66 1d5gA9 LEU 66 HB2 0.01 0.03 -0.09 -0.04 1.64 1.54 1d5gA9 LEU 66 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 1d5gA9 LEU 66 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 1d5gA9 LEU 66 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1d5gA9 LEU 66 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 1d5gA9 GLU 67 H 0.02 0.21 -0.06 -0.55 8.60 8.23 1d5gA9 GLU 67 HA 0.00 0.03 0.62 -0.75 4.29 4.20 1d5gA9 GLU 67 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 1d5gA9 GLU 67 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 1d5gA9 GLU 67 HG2 0.06 0.01 0.03 -0.04 2.34 2.40 1d5gA9 GLU 67 HG3 0.12 0.04 -0.18 -0.04 2.34 2.27 1d5gA9 GLY 68 H -0.01 0.10 0.14 -0.55 8.43 8.12 1d5gA9 GLY 68 HA2 0.09 0.25 0.40 -0.51 4.01 4.23 1d5gA9 GLY 68 HA3 0.07 0.15 0.65 -0.51 4.01 4.38 1d5gA9 ALA 69 H 0.01 0.20 -0.25 -0.55 8.40 7.82 1d5gA9 ALA 69 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 1d5gA9 ALA 69 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 1d5gA9 THR 70 H 0.03 0.08 0.22 -0.55 8.28 8.06 1d5gA9 THR 70 HA 0.03 0.33 0.73 -0.75 4.39 4.72 1d5gA9 THR 70 HB 0.05 -0.11 0.18 -0.04 4.32 4.39 1d5gA9 THR 70 HG23 0.03 0.04 0.11 -0.04 1.22 1.35 1d5gA9 HIS 71 H 0.12 0.31 0.22 -0.55 8.41 8.51 1d5gA9 HIS 71 HA 0.00 0.07 0.27 -0.75 4.63 4.21 1d5gA9 HIS 71 HB2 0.00 0.11 0.06 -0.04 3.26 3.39 1d5gA9 HIS 71 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 1d5gA9 HIS 71 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 1d5gA9 HIS 71 HE1 0.01 -0.04 -0.12 -0.04 7.75 7.56 1d5gA9 LYS 72 H 0.07 0.13 -0.06 -0.55 8.42 8.01 1d5gA9 LYS 72 HA -0.03 0.06 0.45 -0.75 4.32 4.05 1d5gA9 LYS 72 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 1d5gA9 LYS 72 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 1d5gA9 LYS 72 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1d5gA9 LYS 72 HG3 0.00 0.03 -0.22 -0.04 1.46 1.23 1d5gA9 LYS 72 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1d5gA9 LYS 72 HD3 -0.02 0.00 0.03 -0.04 1.68 1.66 1d5gA9 LYS 72 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1d5gA9 LYS 72 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1d5gA9 GLN 73 H 0.04 0.19 -0.39 -0.55 8.47 7.76 1d5gA9 GLN 73 HA 0.02 0.08 0.37 -0.75 4.36 4.07 1d5gA9 GLN 73 HB2 0.03 0.14 0.11 -0.04 2.15 2.39 1d5gA9 GLN 73 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1d5gA9 GLN 73 HG2 0.02 -0.11 0.02 -0.04 2.40 2.29 1d5gA9 GLN 73 HG3 0.02 0.00 0.05 -0.04 2.39 2.43 1d5gA9 GLN 73 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1d5gA9 GLN 73 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1d5gA9 ALA 74 H 0.06 0.41 -0.11 -0.55 8.40 8.21 1d5gA9 ALA 74 HA 0.03 0.08 0.48 -0.75 4.34 4.17 1d5gA9 ALA 74 HB3 0.07 0.02 0.01 -0.04 1.41 1.46 1d5gA9 VAL 75 H 0.07 0.63 -0.05 -0.55 8.24 8.35 1d5gA9 VAL 75 HA 0.03 0.01 0.29 -0.75 4.13 3.70 1d5gA9 VAL 75 HB -0.05 0.04 0.13 -0.04 2.12 2.20 1d5gA9 VAL 75 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1d5gA9 VAL 75 HG23 -0.04 -0.00 -0.00 -0.04 0.95 0.87 1d5gA9 GLU 76 H 0.00 0.53 -0.04 -0.55 8.60 8.54 1d5gA9 GLU 76 HA -0.01 -0.00 0.45 -0.75 4.29 3.98 1d5gA9 GLU 76 HB2 -0.00 0.11 0.11 -0.04 2.09 2.27 1d5gA9 GLU 76 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 1d5gA9 GLU 76 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1d5gA9 GLU 76 HG3 -0.02 0.04 0.09 -0.04 2.34 2.42 1d5gA9 THR 77 H 0.01 0.30 -0.43 -0.55 8.28 7.61 1d5gA9 THR 77 HA 0.00 0.07 0.53 -0.75 4.39 4.23 1d5gA9 THR 77 HB 0.01 0.11 0.16 -0.04 4.32 4.57 1d5gA9 THR 77 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.13 1d5gA9 LEU 78 H 0.01 0.42 -0.15 -0.55 8.37 8.10 1d5gA9 LEU 78 HA 0.00 0.09 0.48 -0.75 4.35 4.17 1d5gA9 LEU 78 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 1d5gA9 LEU 78 HB3 0.00 -0.11 -0.01 -0.04 1.64 1.48 1d5gA9 LEU 78 HG 0.01 0.14 -0.01 -0.04 1.64 1.73 1d5gA9 LEU 78 HD13 0.00 -0.04 -0.13 -0.04 0.93 0.73 1d5gA9 LEU 78 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1d5gA9 ARG 79 H 0.00 0.49 -0.07 -0.55 8.46 8.33 1d5gA9 ARG 79 HA -0.00 -0.02 0.65 -0.75 4.34 4.21 1d5gA9 ARG 79 HB2 -0.00 0.05 0.14 -0.04 1.90 2.04 1d5gA9 ARG 79 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.75 1d5gA9 ARG 79 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 1d5gA9 ARG 79 HG3 -0.01 0.15 -0.01 -0.04 1.67 1.75 1d5gA9 ARG 79 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 1d5gA9 ARG 79 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 1d5gA9 ASN 80 H 0.00 0.60 -0.19 -0.55 8.53 8.39 1d5gA9 ASN 80 HA 0.00 0.02 0.43 -0.75 4.76 4.45 1d5gA9 ASN 80 HB2 0.00 -0.03 0.13 -0.04 2.88 2.94 1d5gA9 ASN 80 HB3 0.00 0.08 0.24 -0.04 2.79 3.07 1d5gA9 ASN 80 HD21 0.00 0.01 0.10 -0.04 7.03 7.10 1d5gA9 ASN 80 HD22 0.00 -0.04 0.05 -0.04 7.74 7.70 1d5gA9 THR 81 H 0.00 0.50 -0.53 -0.55 8.28 7.71 1d5gA9 THR 81 HA 0.00 0.17 0.86 -0.75 4.39 4.67 1d5gA9 THR 81 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 1d5gA9 THR 81 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1d5gA9 GLY 82 H 0.00 0.15 0.00 -0.55 8.43 8.04 1d5gA9 GLY 82 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 1d5gA9 GLY 82 HA3 0.00 0.17 0.47 -0.51 4.01 4.14 1d5gA9 GLN 83 H 0.00 0.35 -0.19 -0.55 8.47 8.09 1d5gA9 GLN 83 HA 0.00 0.17 0.87 -0.75 4.36 4.65 1d5gA9 GLN 83 HB2 0.00 0.03 0.11 -0.04 2.15 2.26 1d5gA9 GLN 83 HB3 0.00 -0.04 0.16 -0.04 2.02 2.10 1d5gA9 GLN 83 HG2 0.00 -0.02 -0.13 -0.04 2.40 2.21 1d5gA9 GLN 83 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1d5gA9 GLN 83 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.86 1d5gA9 GLN 83 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1d5gA9 VAL 84 H 0.01 0.20 0.08 -0.55 8.24 7.98 1d5gA9 VAL 84 HA 0.02 0.20 1.04 -0.75 4.13 4.64 1d5gA9 VAL 84 HB 0.01 0.01 -0.13 -0.04 2.12 1.97 1d5gA9 VAL 84 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1d5gA9 VAL 84 HG23 0.04 0.02 -0.10 -0.04 0.95 0.86 1d5gA9 VAL 85 H 0.03 0.91 0.31 -0.55 8.24 8.94 1d5gA9 VAL 85 HA 0.02 0.15 0.86 -0.75 4.13 4.40 1d5gA9 VAL 85 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1d5gA9 VAL 85 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 1d5gA9 VAL 85 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1d5gA9 HIS 86 H 0.08 0.25 0.10 -0.55 8.41 8.30 1d5gA9 HIS 86 HA -0.03 0.35 1.10 -0.75 4.63 5.29 1d5gA9 HIS 86 HB2 -0.02 0.00 -0.04 -0.04 3.26 3.16 1d5gA9 HIS 86 HB3 -0.02 -0.05 0.11 -0.04 3.20 3.19 1d5gA9 HIS 86 HD2 -0.03 -0.13 -0.21 -0.04 6.97 6.56 1d5gA9 HIS 86 HE1 -0.02 0.01 -0.21 -0.04 7.75 7.48 1d5gA9 LEU 87 H -0.55 0.68 0.31 -0.55 8.37 8.26 1d5gA9 LEU 87 HA -0.16 0.11 1.00 -0.75 4.35 4.54 1d5gA9 LEU 87 HB2 -0.20 0.00 -0.10 -0.04 1.64 1.30 1d5gA9 LEU 87 HB3 -0.19 -0.00 -0.14 -0.04 1.64 1.27 1d5gA9 LEU 87 HG -0.08 0.04 -0.47 -0.04 1.64 1.09 1d5gA9 LEU 87 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1d5gA9 LEU 87 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 1d5gA9 LEU 88 H -0.15 0.58 0.31 -0.55 8.37 8.56 1d5gA9 LEU 88 HA -0.24 0.26 1.09 -0.75 4.35 4.71 1d5gA9 LEU 88 HB2 -0.09 -0.02 -0.05 -0.04 1.64 1.44 1d5gA9 LEU 88 HB3 -0.08 -0.23 0.22 -0.04 1.64 1.51 1d5gA9 LEU 88 HG -0.03 0.00 -0.04 -0.04 1.64 1.53 1d5gA9 LEU 88 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.68 1d5gA9 LEU 88 HD23 -0.06 0.05 -0.08 -0.04 0.89 0.76 1d5gA9 LEU 89 H -0.37 0.80 0.40 -0.55 8.37 8.66 1d5gA9 LEU 89 HA -0.15 0.03 0.91 -0.75 4.35 4.38 1d5gA9 LEU 89 HB2 -0.20 0.12 -0.11 -0.04 1.64 1.41 1d5gA9 LEU 89 HB3 -0.24 -0.08 -0.20 -0.04 1.64 1.07 1d5gA9 LEU 89 HG -1.54 0.06 -0.19 -0.04 1.64 -0.07 1d5gA9 LEU 89 HD13 -0.21 -0.00 -0.22 -0.04 0.93 0.46 1d5gA9 LEU 89 HD23 -0.50 0.00 -0.28 -0.04 0.89 0.07 1d5gA9 GLU 90 H -0.05 0.86 0.37 -0.55 8.60 9.24 1d5gA9 GLU 90 HA 0.14 0.11 0.81 -0.75 4.29 4.59 1d5gA9 GLU 90 HB2 0.01 -0.10 -0.01 -0.04 2.09 1.95 1d5gA9 GLU 90 HB3 0.01 0.02 0.12 -0.04 1.99 2.09 1d5gA9 GLU 90 HG2 0.04 0.32 -0.11 -0.04 2.34 2.55 1d5gA9 GLU 90 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.26 1d5gA9 LYS 91 H 0.15 0.51 -0.03 -0.55 8.42 8.49 1d5gA9 LYS 91 HA 0.10 -0.06 0.77 -0.75 4.32 4.37 1d5gA9 LYS 91 HB2 -0.03 -0.05 0.15 -0.04 1.87 1.89 1d5gA9 LYS 91 HB3 -0.03 0.10 0.01 -0.04 1.79 1.83 1d5gA9 LYS 91 HG2 -0.58 0.01 0.00 -0.04 1.46 0.85 1d5gA9 LYS 91 HG3 -0.32 0.03 0.04 -0.04 1.46 1.17 1d5gA9 LYS 91 HD2 -0.18 0.03 -0.00 -0.04 1.69 1.50 1d5gA9 LYS 91 HD3 -0.16 -0.10 0.03 -0.04 1.68 1.40 1d5gA9 LYS 91 HE2 -1.32 -0.00 -0.00 -0.04 2.99 1.62 1d5gA9 LYS 91 HE3 -0.54 0.01 -0.01 -0.04 2.99 2.41 1d5gA9 GLY 92 H 0.04 0.03 0.11 -0.55 8.43 8.06 1d5gA9 GLY 92 HA2 0.02 0.06 0.48 -0.51 4.01 4.06 1d5gA9 GLY 92 HA3 0.01 0.23 0.39 -0.51 4.01 4.13 1d5gA9 GLN 93 H 0.06 0.15 0.14 -0.55 8.47 8.28 1d5gA9 GLN 93 HA 0.03 0.09 0.67 -0.75 4.36 4.39 1d5gA9 GLN 93 HB2 0.05 0.01 0.06 -0.04 2.15 2.24 1d5gA9 GLN 93 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 1d5gA9 GLN 93 HG2 0.05 0.00 0.02 -0.04 2.40 2.42 1d5gA9 GLN 93 HG3 0.09 -0.05 0.01 -0.04 2.39 2.40 1d5gA9 GLN 93 HE21 0.17 0.01 0.05 -0.04 6.97 7.16 1d5gA9 GLN 93 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 1d5gA9 SER 94 H 0.01 0.05 0.14 -0.55 8.46 8.12 1d5gA9 SER 94 HA -0.02 0.13 0.62 -0.75 4.49 4.47 1d5gA9 SER 94 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1d5gA9 SER 94 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 1d5gA9 PRO 95 HA -0.03 0.10 0.60 -0.51 4.44 4.60 1d5gA9 PRO 95 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.22 1d5gA9 PRO 95 HB3 -0.04 -0.04 0.12 -0.04 2.02 2.01 1d5gA9 PRO 95 HG2 -0.09 0.03 0.05 -0.04 2.03 1.98 1d5gA9 PRO 95 HG3 -0.11 0.06 0.02 -0.04 2.03 1.96 1d5gA9 PRO 95 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 1d5gA9 PRO 95 HD3 -0.09 0.22 0.14 -0.04 3.65 3.87 1d5gA9 THR 96 H -0.02 0.08 0.04 -0.55 8.28 7.84 1d5gA9 THR 96 HA -0.01 0.23 0.57 -0.75 4.39 4.43 1d5gA9 THR 96 HB -0.00 0.02 0.06 -0.04 4.32 4.35 1d5gA9 THR 96 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13