============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 11 1.000 0.918 1.634 -1.902 -99.200 -91.000 PHE 17 1.000 10.960 -9.370 4.112 -99.200 -91.000 TYR 52 0.840 -4.778 2.487 1.960 -99.200 -91.000 HIS 60 0.900 -3.251 8.467 2.572 -99.200 -91.000 TYR 66 0.840 9.382 -12.154 7.769 -99.200 -91.000 HIS 70 0.900 9.136 -0.899 11.832 -99.200 -91.000 PHE 78 1.000 0.376 5.156 0.943 -99.200 -91.000 TYR 79 0.840 -0.466 13.727 -2.456 -99.200 -91.000 HIS 87 0.900 -11.330 -0.837 -18.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7nA12 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.62 2d7nA12 GLY 1 HA3 0.01 -0.05 0.10 -0.51 4.01 3.56 2d7nA12 SER 2 H 0.00 0.23 0.11 -0.55 8.46 8.26 2d7nA12 SER 2 HA 0.00 0.11 0.59 -0.75 4.49 4.43 2d7nA12 SER 2 HB2 0.00 0.14 -0.21 -0.04 3.95 3.83 2d7nA12 SER 2 HB3 0.00 -0.01 -0.11 -0.04 3.93 3.78 2d7nA12 SER 3 H 0.00 0.16 0.07 -0.55 8.46 8.15 2d7nA12 SER 3 HA 0.00 0.11 0.54 -0.75 4.49 4.39 2d7nA12 SER 3 HB2 0.00 -0.02 0.21 -0.04 3.95 4.11 2d7nA12 SER 3 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 2d7nA12 GLY 4 H 0.00 0.56 0.30 -0.55 8.43 8.74 2d7nA12 GLY 4 HA2 0.00 0.04 0.43 -0.51 4.01 3.97 2d7nA12 GLY 4 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 2d7nA12 SER 5 H 0.00 0.07 0.13 -0.55 8.46 8.11 2d7nA12 SER 5 HA -0.00 0.12 0.55 -0.75 4.49 4.41 2d7nA12 SER 5 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2d7nA12 SER 5 HB3 -0.00 0.03 0.09 -0.04 3.93 4.01 2d7nA12 SER 6 H -0.01 0.17 0.18 -0.55 8.46 8.26 2d7nA12 SER 6 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2d7nA12 SER 6 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 2d7nA12 SER 6 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 2d7nA12 GLY 7 H 0.00 0.20 0.02 -0.55 8.43 8.10 2d7nA12 GLY 7 HA2 0.00 0.24 0.89 -0.51 4.01 4.63 2d7nA12 GLY 7 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 2d7nA12 LEU 8 H -0.01 0.31 -0.28 -0.55 8.37 7.84 2d7nA12 LEU 8 HA 0.01 0.16 0.87 -0.75 4.35 4.64 2d7nA12 LEU 8 HB2 -0.03 0.19 -0.07 -0.04 1.64 1.70 2d7nA12 LEU 8 HB3 -0.00 0.02 -0.16 -0.04 1.64 1.45 2d7nA12 LEU 8 HG -0.00 -0.20 -0.44 -0.04 1.64 0.95 2d7nA12 LEU 8 HD13 -0.01 0.05 -0.75 -0.04 0.93 0.17 2d7nA12 LEU 8 HD23 0.01 0.01 -0.40 -0.04 0.89 0.46 2d7nA12 ARG 9 H 0.03 0.27 0.06 -0.55 8.46 8.26 2d7nA12 ARG 9 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2d7nA12 ARG 9 HB2 0.05 0.00 0.16 -0.04 1.90 2.07 2d7nA12 ARG 9 HB3 0.03 0.12 0.05 -0.04 1.80 1.95 2d7nA12 ARG 9 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 2d7nA12 ARG 9 HG3 0.02 -0.07 0.05 -0.04 1.67 1.64 2d7nA12 ARG 9 HD2 0.02 -0.06 0.03 -0.04 3.22 3.18 2d7nA12 ARG 9 HD3 0.03 0.02 0.05 -0.04 3.22 3.29 2d7nA12 PRO 10 HA 0.01 0.16 0.53 -0.51 4.44 4.63 2d7nA12 PRO 10 HB2 0.02 -0.02 -0.01 -0.04 2.28 2.22 2d7nA12 PRO 10 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 2d7nA12 PRO 10 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.99 2d7nA12 PRO 10 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2d7nA12 PRO 10 HD2 0.00 0.04 0.22 -0.04 3.68 3.89 2d7nA12 PRO 10 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2d7nA12 PHE 11 H 0.15 0.45 0.27 -0.55 8.34 8.66 2d7nA12 PHE 11 HA 0.03 0.20 0.90 -0.75 4.62 5.00 2d7nA12 PHE 11 HB2 0.16 0.07 -0.03 -0.04 3.15 3.31 2d7nA12 PHE 11 HB3 0.08 -0.18 0.23 -0.04 3.06 3.15 2d7nA12 PHE 11 HD2 0.02 0.00 -0.18 -0.04 7.28 7.09 2d7nA12 PHE 11 HE2 -0.12 -0.02 -0.13 -0.04 7.38 7.07 2d7nA12 PHE 11 HZ -0.23 0.02 -0.14 -0.04 7.32 6.93 2d7nA12 ASN 12 H -0.21 0.28 -0.00 -0.55 8.53 8.05 2d7nA12 ASN 12 HA -0.07 0.46 1.13 -0.75 4.76 5.52 2d7nA12 ASN 12 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.77 2d7nA12 ASN 12 HB3 -0.04 -0.01 -0.02 -0.04 2.79 2.68 2d7nA12 ASN 12 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.90 2d7nA12 ASN 12 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 2d7nA12 LEU 13 H -0.14 0.47 0.28 -0.55 8.37 8.44 2d7nA12 LEU 13 HA -0.15 0.18 0.85 -0.75 4.35 4.48 2d7nA12 LEU 13 HB2 -0.42 0.07 -0.12 -0.04 1.64 1.13 2d7nA12 LEU 13 HB3 -0.28 -0.02 -0.05 -0.04 1.64 1.25 2d7nA12 LEU 13 HG -0.03 -0.03 -0.37 -0.04 1.64 1.17 2d7nA12 LEU 13 HD13 -0.07 0.07 0.06 -0.04 0.93 0.95 2d7nA12 LEU 13 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 2d7nA12 VAL 14 H -0.05 0.22 0.13 -0.55 8.24 7.98 2d7nA12 VAL 14 HA 0.00 0.37 1.17 -0.75 4.13 4.92 2d7nA12 VAL 14 HB -0.02 -0.00 0.13 -0.04 2.12 2.19 2d7nA12 VAL 14 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.67 2d7nA12 VAL 14 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.71 2d7nA12 ILE 15 H 0.03 0.48 0.24 -0.55 8.25 8.45 2d7nA12 ILE 15 HA 0.03 0.21 0.76 -0.75 4.18 4.43 2d7nA12 ILE 15 HB 0.08 -0.06 0.02 -0.04 1.89 1.88 2d7nA12 ILE 15 HG12 0.04 0.07 -0.12 -0.04 1.49 1.44 2d7nA12 ILE 15 HG13 0.04 -0.09 -0.15 -0.04 1.21 0.97 2d7nA12 ILE 15 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 2d7nA12 ILE 15 HD13 0.05 0.00 -0.16 -0.04 0.88 0.73 2d7nA12 PRO 16 HA 0.04 0.03 0.47 -0.51 4.44 4.47 2d7nA12 PRO 16 HB2 0.04 0.02 0.21 -0.04 2.28 2.51 2d7nA12 PRO 16 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 2d7nA12 PRO 16 HG2 0.03 0.07 0.18 -0.04 2.03 2.27 2d7nA12 PRO 16 HG3 0.02 0.02 0.14 -0.04 2.03 2.17 2d7nA12 PRO 16 HD2 0.03 0.10 0.23 -0.04 3.68 3.99 2d7nA12 PRO 16 HD3 0.02 0.22 0.28 -0.04 3.65 4.13 2d7nA12 PHE 17 H 0.09 0.23 0.30 -0.55 8.34 8.41 2d7nA12 PHE 17 HA -0.07 0.08 0.68 -0.75 4.62 4.57 2d7nA12 PHE 17 HB2 -0.05 0.12 -0.29 -0.04 3.15 2.88 2d7nA12 PHE 17 HB3 -0.06 -0.07 -0.09 -0.04 3.06 2.80 2d7nA12 PHE 17 HD2 -0.11 -0.04 -0.04 -0.04 7.28 7.06 2d7nA12 PHE 17 HE2 -0.30 -0.06 -0.06 -0.04 7.38 6.92 2d7nA12 PHE 17 HZ -1.00 -0.03 -0.05 -0.04 7.32 6.20 2d7nA12 ALA 18 H -0.15 0.15 0.05 -0.55 8.40 7.90 2d7nA12 ALA 18 HA -0.20 -0.17 0.28 -0.75 4.34 3.50 2d7nA12 ALA 18 HB3 -0.15 0.03 0.02 -0.04 1.41 1.27 2d7nA12 VAL 19 H -0.19 0.05 0.13 -0.55 8.24 7.69 2d7nA12 VAL 19 HA -0.31 0.21 0.85 -0.75 4.13 4.13 2d7nA12 VAL 19 HB -0.07 -0.13 0.13 -0.04 2.12 2.02 2d7nA12 VAL 19 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2d7nA12 VAL 19 HG23 -0.18 0.04 -0.30 -0.04 0.95 0.47 2d7nA12 GLN 20 H 0.11 0.26 0.00 -0.55 8.47 8.30 2d7nA12 GLN 20 HA 0.00 0.16 0.93 -0.75 4.36 4.70 2d7nA12 GLN 20 HB2 0.04 0.03 0.07 -0.04 2.15 2.26 2d7nA12 GLN 20 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 2d7nA12 GLN 20 HG2 -0.02 0.04 -0.12 -0.04 2.40 2.27 2d7nA12 GLN 20 HG3 -0.04 0.10 -0.46 -0.04 2.39 1.94 2d7nA12 GLN 20 HE21 -0.05 0.05 -0.11 -0.04 6.97 6.81 2d7nA12 GLN 20 HE22 0.00 0.02 -0.08 -0.04 7.69 7.60 2d7nA12 LYS 21 H 0.01 0.19 0.07 -0.55 8.42 8.14 2d7nA12 LYS 21 HA -0.00 0.04 0.31 -0.75 4.32 3.91 2d7nA12 LYS 21 HB2 0.00 0.05 -0.26 -0.04 1.87 1.61 2d7nA12 LYS 21 HB3 -0.01 0.02 0.23 -0.04 1.79 1.99 2d7nA12 LYS 21 HG2 -0.00 -0.03 0.07 -0.04 1.46 1.46 2d7nA12 LYS 21 HG3 -0.00 0.02 0.00 -0.04 1.46 1.43 2d7nA12 LYS 21 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 2d7nA12 LYS 21 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2d7nA12 LYS 21 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 2d7nA12 LYS 21 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2d7nA12 GLY 22 H 0.03 -0.02 -0.41 -0.55 8.43 7.48 2d7nA12 GLY 22 HA2 -0.18 0.24 0.93 -0.51 4.01 4.49 2d7nA12 GLY 22 HA3 -0.30 0.02 0.16 -0.51 4.01 3.38 2d7nA12 GLU 23 H -0.27 0.16 0.15 -0.55 8.60 8.09 2d7nA12 GLU 23 HA -0.04 0.17 0.77 -0.75 4.29 4.44 2d7nA12 GLU 23 HB2 -0.07 0.08 0.05 -0.04 2.09 2.11 2d7nA12 GLU 23 HB3 -0.10 -0.11 0.21 -0.04 1.99 1.94 2d7nA12 GLU 23 HG2 -0.03 -0.05 -0.32 -0.04 2.34 1.90 2d7nA12 GLU 23 HG3 -0.03 0.07 -0.06 -0.04 2.34 2.28 2d7nA12 LEU 24 H 0.03 0.24 0.15 -0.55 8.37 8.25 2d7nA12 LEU 24 HA 0.13 0.38 1.11 -0.75 4.35 5.22 2d7nA12 LEU 24 HB2 0.17 -0.05 -0.00 -0.04 1.64 1.72 2d7nA12 LEU 24 HB3 0.09 -0.02 0.16 -0.04 1.64 1.83 2d7nA12 LEU 24 HG 0.17 0.12 -0.01 -0.04 1.64 1.88 2d7nA12 LEU 24 HD13 0.44 0.00 -0.09 -0.04 0.93 1.24 2d7nA12 LEU 24 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.84 2d7nA12 THR 25 H 0.04 0.36 0.22 -0.55 8.28 8.34 2d7nA12 THR 25 HA 0.02 0.23 0.92 -0.75 4.39 4.80 2d7nA12 THR 25 HB -0.01 0.05 0.12 -0.04 4.32 4.44 2d7nA12 THR 25 HG23 -0.00 0.03 -0.16 -0.04 1.22 1.05 2d7nA12 GLY 26 H -0.00 0.28 0.21 -0.55 8.43 8.36 2d7nA12 GLY 26 HA2 -0.02 0.33 0.69 -0.51 4.01 4.51 2d7nA12 GLY 26 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.71 2d7nA12 GLU 27 H -0.04 0.22 0.21 -0.55 8.60 8.45 2d7nA12 GLU 27 HA -0.04 0.11 0.73 -0.75 4.29 4.34 2d7nA12 GLU 27 HB2 -0.01 0.09 -0.04 -0.04 2.09 2.09 2d7nA12 GLU 27 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 2d7nA12 GLU 27 HG2 -0.01 0.01 -0.33 -0.04 2.34 1.97 2d7nA12 GLU 27 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2d7nA12 VAL 28 H -0.06 0.65 0.42 -0.55 8.24 8.70 2d7nA12 VAL 28 HA -0.10 0.35 1.14 -0.75 4.13 4.77 2d7nA12 VAL 28 HB -0.27 0.05 0.09 -0.04 2.12 1.96 2d7nA12 VAL 28 HG13 -0.38 -0.04 -0.14 -0.04 0.97 0.37 2d7nA12 VAL 28 HG23 -0.60 -0.02 -0.20 -0.04 0.95 0.08 2d7nA12 ARG 29 H 0.02 0.34 0.29 -0.55 8.46 8.56 2d7nA12 ARG 29 HA 0.02 0.17 1.17 -0.75 4.34 4.94 2d7nA12 ARG 29 HB2 -0.00 0.02 -0.02 -0.04 1.90 1.85 2d7nA12 ARG 29 HB3 -0.01 -0.07 0.23 -0.04 1.80 1.91 2d7nA12 ARG 29 HG2 -0.02 -0.04 -0.05 -0.04 1.67 1.51 2d7nA12 ARG 29 HG3 -0.05 0.02 -0.34 -0.04 1.67 1.26 2d7nA12 ARG 29 HD2 -0.01 0.27 0.19 -0.04 3.22 3.63 2d7nA12 ARG 29 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.08 2d7nA12 MET 30 H 0.04 0.42 0.27 -0.55 8.47 8.64 2d7nA12 MET 30 HA -0.28 0.24 0.76 -0.75 4.52 4.49 2d7nA12 MET 30 HB2 0.09 0.01 0.06 -0.04 2.15 2.27 2d7nA12 MET 30 HB3 0.22 0.00 -0.00 -0.04 2.03 2.21 2d7nA12 MET 30 HG2 0.04 0.30 0.08 -0.04 2.63 3.01 2d7nA12 MET 30 HG3 0.00 -0.31 -0.07 -0.04 2.56 2.15 2d7nA12 MET 30 HE3 0.10 0.02 -0.21 -0.04 2.10 1.97 2d7nA12 PRO 31 HA -0.12 0.12 0.39 -0.51 4.44 4.32 2d7nA12 PRO 31 HB2 -0.11 0.04 0.02 -0.04 2.28 2.19 2d7nA12 PRO 31 HB3 -0.18 0.07 0.13 -0.04 2.02 2.00 2d7nA12 PRO 31 HG2 -0.16 0.03 -0.06 -0.04 2.03 1.80 2d7nA12 PRO 31 HG3 -0.32 -0.01 -0.08 -0.04 2.03 1.58 2d7nA12 PRO 31 HD2 -0.40 -0.01 0.08 -0.04 3.68 3.32 2d7nA12 PRO 31 HD3 -0.95 0.37 0.07 -0.04 3.65 3.10 2d7nA12 SER 32 H -0.06 -0.02 -0.43 -0.55 8.46 7.40 2d7nA12 SER 32 HA -0.02 0.13 0.40 -0.75 4.49 4.23 2d7nA12 SER 32 HB2 0.01 -0.14 -0.00 -0.04 3.95 3.78 2d7nA12 SER 32 HB3 0.00 0.08 -0.06 -0.04 3.93 3.91 2d7nA12 GLY 33 H -0.02 0.00 -0.17 -0.55 8.43 7.70 2d7nA12 GLY 33 HA2 -0.02 0.05 0.21 -0.51 4.01 3.74 2d7nA12 GLY 33 HA3 -0.01 0.21 0.89 -0.51 4.01 4.59 2d7nA12 LYS 34 H 0.00 -0.04 0.18 -0.55 8.42 8.01 2d7nA12 LYS 34 HA 0.01 0.23 0.80 -0.75 4.32 4.60 2d7nA12 LYS 34 HB2 0.03 -0.06 -0.04 -0.04 1.87 1.75 2d7nA12 LYS 34 HB3 0.02 -0.00 0.16 -0.04 1.79 1.93 2d7nA12 LYS 34 HG2 0.01 0.28 -0.41 -0.04 1.46 1.29 2d7nA12 LYS 34 HG3 0.01 -0.06 -0.34 -0.04 1.46 1.03 2d7nA12 LYS 34 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 2d7nA12 LYS 34 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2d7nA12 LYS 34 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 2d7nA12 LYS 34 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 2d7nA12 THR 35 H 0.02 0.25 0.23 -0.55 8.28 8.23 2d7nA12 THR 35 HA 0.03 0.12 1.02 -0.75 4.39 4.81 2d7nA12 THR 35 HB 0.01 0.11 0.12 -0.04 4.32 4.53 2d7nA12 THR 35 HG23 0.01 0.04 -0.14 -0.04 1.22 1.08 2d7nA12 ALA 36 H 0.03 0.58 0.32 -0.55 8.40 8.78 2d7nA12 ALA 36 HA 0.05 0.16 0.91 -0.75 4.34 4.71 2d7nA12 ALA 36 HB3 0.16 -0.01 -0.06 -0.04 1.41 1.46 2d7nA12 ARG 37 H 0.05 0.16 0.19 -0.55 8.46 8.30 2d7nA12 ARG 37 HA 0.00 0.09 0.80 -0.75 4.34 4.49 2d7nA12 ARG 37 HB2 0.02 -0.06 0.18 -0.04 1.90 2.00 2d7nA12 ARG 37 HB3 0.03 0.02 0.21 -0.04 1.80 2.02 2d7nA12 ARG 37 HG2 0.01 0.10 0.05 -0.04 1.67 1.78 2d7nA12 ARG 37 HG3 0.00 0.03 0.16 -0.04 1.67 1.82 2d7nA12 ARG 37 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 2d7nA12 ARG 37 HD3 0.01 -0.05 0.07 -0.04 3.22 3.20 2d7nA12 PRO 38 HA 0.16 0.05 0.39 -0.51 4.44 4.54 2d7nA12 PRO 38 HB2 -0.02 0.03 0.04 -0.04 2.28 2.28 2d7nA12 PRO 38 HB3 -0.15 0.00 -0.01 -0.04 2.02 1.81 2d7nA12 PRO 38 HG2 -0.03 0.01 -0.27 -0.04 2.03 1.70 2d7nA12 PRO 38 HG3 -0.12 -0.02 -0.22 -0.04 2.03 1.64 2d7nA12 PRO 38 HD2 -0.02 0.28 -0.09 -0.04 3.68 3.81 2d7nA12 PRO 38 HD3 -0.08 0.11 0.22 -0.04 3.65 3.87 2d7nA12 ASN 39 H 0.07 0.32 0.26 -0.55 8.53 8.64 2d7nA12 ASN 39 HA 0.04 0.15 0.86 -0.75 4.76 5.04 2d7nA12 ASN 39 HB2 0.06 0.23 0.13 -0.04 2.88 3.25 2d7nA12 ASN 39 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.71 2d7nA12 ASN 39 HD21 0.05 -0.03 -0.10 -0.04 7.03 6.90 2d7nA12 ASN 39 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.68 2d7nA12 ILE 40 H 0.03 0.24 0.17 -0.55 8.25 8.14 2d7nA12 ILE 40 HA 0.04 0.33 1.03 -0.75 4.18 4.83 2d7nA12 ILE 40 HB 0.04 0.04 0.06 -0.04 1.89 1.99 2d7nA12 ILE 40 HG12 0.05 0.02 -0.18 -0.04 1.49 1.33 2d7nA12 ILE 40 HG13 0.03 -0.11 -0.90 -0.04 1.21 0.19 2d7nA12 ILE 40 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.78 2d7nA12 ILE 40 HD13 0.04 0.00 -0.33 -0.04 0.88 0.55 2d7nA12 THR 41 H 0.03 0.68 0.24 -0.55 8.28 8.69 2d7nA12 THR 41 HA 0.02 0.16 0.87 -0.75 4.39 4.68 2d7nA12 THR 41 HB 0.01 -0.06 0.21 -0.04 4.32 4.44 2d7nA12 THR 41 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2d7nA12 ASP 42 H 0.02 0.27 0.11 -0.55 8.40 8.26 2d7nA12 ASP 42 HA 0.01 -0.03 0.49 -0.75 4.63 4.35 2d7nA12 ASP 42 HB2 0.02 0.07 0.18 -0.04 2.71 2.94 2d7nA12 ASP 42 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 2d7nA12 ASN 43 H -0.00 0.19 0.42 -0.55 8.53 8.58 2d7nA12 ASN 43 HA -0.00 0.22 0.72 -0.75 4.76 4.95 2d7nA12 ASN 43 HB2 -0.01 -0.11 0.11 -0.04 2.88 2.83 2d7nA12 ASN 43 HB3 -0.01 0.03 0.09 -0.04 2.79 2.86 2d7nA12 ASN 43 HD21 -0.00 0.28 -0.27 -0.04 7.03 7.00 2d7nA12 ASN 43 HD22 0.01 -0.11 -0.03 -0.04 7.74 7.57 2d7nA12 LYS 44 H -0.02 0.05 0.14 -0.55 8.42 8.04 2d7nA12 LYS 44 HA -0.04 0.04 0.44 -0.75 4.32 4.01 2d7nA12 LYS 44 HB2 -0.01 0.21 -0.19 -0.04 1.87 1.84 2d7nA12 LYS 44 HB3 -0.02 0.01 0.27 -0.04 1.79 2.01 2d7nA12 LYS 44 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2d7nA12 LYS 44 HG3 -0.01 0.00 0.06 -0.04 1.46 1.46 2d7nA12 LYS 44 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.50 2d7nA12 LYS 44 HD3 -0.01 -0.14 -0.76 -0.04 1.68 0.74 2d7nA12 LYS 44 HE2 -0.01 0.06 -0.14 -0.04 2.99 2.86 2d7nA12 LYS 44 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 2d7nA12 ASP 45 H -0.03 -0.07 -0.25 -0.55 8.40 7.51 2d7nA12 ASP 45 HA -0.02 0.28 0.90 -0.75 4.63 5.04 2d7nA12 ASP 45 HB2 -0.02 -0.08 -0.05 -0.04 2.71 2.52 2d7nA12 ASP 45 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 2d7nA12 GLY 46 H -0.05 -0.05 0.09 -0.55 8.43 7.87 2d7nA12 GLY 46 HA2 -0.07 -0.05 0.27 -0.51 4.01 3.66 2d7nA12 GLY 46 HA3 -0.03 0.30 0.87 -0.51 4.01 4.63 2d7nA12 THR 47 H -0.03 -0.08 0.04 -0.55 8.28 7.67 2d7nA12 THR 47 HA 0.01 0.09 0.81 -0.75 4.39 4.55 2d7nA12 THR 47 HB 0.01 0.04 -0.06 -0.04 4.32 4.27 2d7nA12 THR 47 HG23 -0.00 0.00 -0.34 -0.04 1.22 0.84 2d7nA12 ILE 48 H 0.03 0.47 0.22 -0.55 8.25 8.42 2d7nA12 ILE 48 HA 0.02 0.04 0.87 -0.75 4.18 4.36 2d7nA12 ILE 48 HB 0.06 -0.01 -0.05 -0.04 1.89 1.85 2d7nA12 ILE 48 HG12 0.10 0.25 0.13 -0.04 1.49 1.93 2d7nA12 ILE 48 HG13 0.07 -0.12 -0.09 -0.04 1.21 1.04 2d7nA12 ILE 48 HG23 0.03 0.03 -0.22 -0.04 0.93 0.73 2d7nA12 ILE 48 HD13 0.17 0.01 -0.15 -0.04 0.88 0.87 2d7nA12 THR 49 H 0.02 0.29 0.17 -0.55 8.28 8.22 2d7nA12 THR 49 HA 0.01 0.32 1.09 -0.75 4.39 5.05 2d7nA12 THR 49 HB 0.01 -0.03 0.19 -0.04 4.32 4.45 2d7nA12 THR 49 HG23 0.00 0.02 -0.18 -0.04 1.22 1.03 2d7nA12 VAL 50 H 0.03 0.80 0.43 -0.55 8.24 8.94 2d7nA12 VAL 50 HA 0.07 0.22 1.04 -0.75 4.13 4.71 2d7nA12 VAL 50 HB 0.22 -0.06 0.10 -0.04 2.12 2.34 2d7nA12 VAL 50 HG13 0.12 0.02 -0.11 -0.04 0.97 0.95 2d7nA12 VAL 50 HG23 0.08 -0.02 -0.18 -0.04 0.95 0.79 2d7nA12 ARG 51 H 0.09 0.79 0.34 -0.55 8.46 9.13 2d7nA12 ARG 51 HA 0.14 0.47 1.07 -0.75 4.34 5.26 2d7nA12 ARG 51 HB2 0.05 -0.06 -0.03 -0.04 1.90 1.82 2d7nA12 ARG 51 HB3 0.05 -0.02 -0.08 -0.04 1.80 1.72 2d7nA12 ARG 51 HG2 0.03 -0.00 -0.05 -0.04 1.67 1.60 2d7nA12 ARG 51 HG3 0.04 0.09 -0.28 -0.04 1.67 1.47 2d7nA12 ARG 51 HD2 0.03 -0.04 -0.17 -0.04 3.22 2.99 2d7nA12 ARG 51 HD3 0.02 -0.00 -0.10 -0.04 3.22 3.10 2d7nA12 TYR 52 H 0.23 0.37 0.27 -0.55 8.29 8.61 2d7nA12 TYR 52 HA 0.01 0.13 0.77 -0.75 4.56 4.71 2d7nA12 TYR 52 HB2 -0.11 -0.02 -0.10 -0.04 3.06 2.79 2d7nA12 TYR 52 HB3 -0.13 0.03 -0.03 -0.04 2.98 2.80 2d7nA12 TYR 52 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.95 2d7nA12 TYR 52 HE2 -0.09 0.02 -0.18 -0.04 6.85 6.55 2d7nA12 ALA 53 H -0.51 0.18 0.02 -0.55 8.40 7.55 2d7nA12 ALA 53 HA -0.30 0.25 0.93 -0.75 4.34 4.46 2d7nA12 ALA 53 HB3 -0.17 0.00 0.03 -0.04 1.41 1.23 2d7nA12 PRO 54 HA -0.28 -0.07 0.38 -0.51 4.44 3.96 2d7nA12 PRO 54 HB2 -0.09 0.16 -0.09 -0.04 2.28 2.22 2d7nA12 PRO 54 HB3 -0.04 -0.02 -0.02 -0.04 2.02 1.90 2d7nA12 PRO 54 HG2 -0.06 0.05 -0.07 -0.04 2.03 1.91 2d7nA12 PRO 54 HG3 0.05 0.10 -0.04 -0.04 2.03 2.11 2d7nA12 PRO 54 HD2 -0.17 0.12 0.16 -0.04 3.68 3.75 2d7nA12 PRO 54 HD3 -0.22 0.12 -0.11 -0.04 3.65 3.40 2d7nA12 THR 55 H -0.01 0.06 0.17 -0.55 8.28 7.96 2d7nA12 THR 55 HA -0.04 0.14 0.53 -0.75 4.39 4.27 2d7nA12 THR 55 HB 0.04 -0.07 0.06 -0.04 4.32 4.30 2d7nA12 THR 55 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2d7nA12 GLU 56 H 0.08 -0.02 -0.01 -0.55 8.60 8.11 2d7nA12 GLU 56 HA 0.02 0.24 0.84 -0.75 4.29 4.63 2d7nA12 GLU 56 HB2 0.08 -0.12 -0.01 -0.04 2.09 1.99 2d7nA12 GLU 56 HB3 0.02 0.10 0.02 -0.04 1.99 2.08 2d7nA12 GLU 56 HG2 0.02 -0.05 -0.18 -0.04 2.34 2.10 2d7nA12 GLU 56 HG3 0.01 0.05 -0.02 -0.04 2.34 2.35 2d7nA12 LYS 57 H -0.00 0.16 0.10 -0.55 8.42 8.13 2d7nA12 LYS 57 HA -0.07 0.15 0.80 -0.75 4.32 4.45 2d7nA12 LYS 57 HB2 -0.07 0.20 0.04 -0.04 1.87 2.00 2d7nA12 LYS 57 HB3 -0.01 -0.03 -0.13 -0.04 1.79 1.58 2d7nA12 LYS 57 HG2 -0.01 -0.05 0.13 -0.04 1.46 1.50 2d7nA12 LYS 57 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.37 2d7nA12 LYS 57 HD2 0.04 -0.03 0.01 -0.04 1.69 1.68 2d7nA12 LYS 57 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 2d7nA12 LYS 57 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 2d7nA12 LYS 57 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2d7nA12 GLY 58 H -0.53 0.18 0.32 -0.55 8.43 7.86 2d7nA12 GLY 58 HA2 -0.64 0.02 0.36 -0.51 4.01 3.25 2d7nA12 GLY 58 HA3 -0.26 0.21 0.79 -0.51 4.01 4.24 2d7nA12 LEU 59 H -0.06 0.13 0.18 -0.55 8.37 8.07 2d7nA12 LEU 59 HA -0.06 0.06 0.56 -0.75 4.35 4.17 2d7nA12 LEU 59 HB2 0.12 -0.04 0.14 -0.04 1.64 1.82 2d7nA12 LEU 59 HB3 -0.05 0.02 0.10 -0.04 1.64 1.67 2d7nA12 LEU 59 HG -0.03 0.10 -0.08 -0.04 1.64 1.59 2d7nA12 LEU 59 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 2d7nA12 LEU 59 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2d7nA12 HIS 60 H -0.38 0.43 0.39 -0.55 8.41 8.31 2d7nA12 HIS 60 HA -0.24 0.32 1.05 -0.75 4.63 5.01 2d7nA12 HIS 60 HB2 -2.02 0.10 0.13 -0.04 3.26 1.43 2d7nA12 HIS 60 HB3 -0.42 -0.09 0.01 -0.04 3.20 2.65 2d7nA12 HIS 60 HD2 -0.05 -0.07 -0.33 -0.04 6.97 6.48 2d7nA12 HIS 60 HE1 -0.16 0.04 -0.28 -0.04 7.75 7.30 2d7nA12 GLN 61 H -0.00 0.40 0.31 -0.55 8.47 8.63 2d7nA12 GLN 61 HA 0.09 0.20 1.02 -0.75 4.36 4.92 2d7nA12 GLN 61 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.09 2d7nA12 GLN 61 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2d7nA12 GLN 61 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 2d7nA12 GLN 61 HG3 0.03 0.01 -0.21 -0.04 2.39 2.18 2d7nA12 GLN 61 HE21 0.05 0.02 -0.12 -0.04 6.97 6.88 2d7nA12 GLN 61 HE22 0.04 -0.02 -0.20 -0.04 7.69 7.46 2d7nA12 MET 62 H 0.14 0.50 0.26 -0.55 8.47 8.83 2d7nA12 MET 62 HA -0.05 0.40 1.18 -0.75 4.52 5.30 2d7nA12 MET 62 HB2 -0.36 -0.02 -0.04 -0.04 2.15 1.69 2d7nA12 MET 62 HB3 -0.15 0.15 0.19 -0.04 2.03 2.18 2d7nA12 MET 62 HG2 -0.11 -0.11 -0.32 -0.04 2.63 2.05 2d7nA12 MET 62 HG3 -0.20 -0.01 -0.10 -0.04 2.56 2.21 2d7nA12 MET 62 HE3 -1.01 0.00 -0.14 -0.04 2.10 0.91 2d7nA12 GLY 63 H -0.03 0.61 0.31 -0.55 8.43 8.78 2d7nA12 GLY 63 HA2 0.06 0.07 1.07 -0.51 4.01 4.70 2d7nA12 GLY 63 HA3 0.07 0.06 0.33 -0.51 4.01 3.96 2d7nA12 ILE 64 H 0.04 0.12 0.12 -0.55 8.25 7.97 2d7nA12 ILE 64 HA -0.01 0.24 1.01 -0.75 4.18 4.66 2d7nA12 ILE 64 HB 0.02 -0.03 -0.05 -0.04 1.89 1.79 2d7nA12 ILE 64 HG12 -0.00 -0.04 -0.12 -0.04 1.49 1.29 2d7nA12 ILE 64 HG13 0.02 0.04 -0.14 -0.04 1.21 1.08 2d7nA12 ILE 64 HG23 0.06 0.05 -0.02 -0.04 0.93 0.97 2d7nA12 ILE 64 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.49 2d7nA12 LYS 65 H 0.02 0.78 0.39 -0.55 8.42 9.05 2d7nA12 LYS 65 HA -0.06 0.12 0.74 -0.75 4.32 4.36 2d7nA12 LYS 65 HB2 -0.06 0.03 -0.12 -0.04 1.87 1.68 2d7nA12 LYS 65 HB3 -0.06 -0.16 -0.08 -0.04 1.79 1.45 2d7nA12 LYS 65 HG2 -0.39 0.24 -0.31 -0.04 1.46 0.95 2d7nA12 LYS 65 HG3 -0.20 0.03 -0.21 -0.04 1.46 1.03 2d7nA12 LYS 65 HD2 -0.14 -0.05 -0.16 -0.04 1.69 1.30 2d7nA12 LYS 65 HD3 -0.18 -0.13 -0.40 -0.04 1.68 0.93 2d7nA12 LYS 65 HE2 -1.25 0.06 -0.07 -0.04 2.99 1.68 2d7nA12 LYS 65 HE3 -0.41 0.04 -0.12 -0.04 2.99 2.46 2d7nA12 TYR 66 H 0.09 0.29 0.14 -0.55 8.29 8.27 2d7nA12 TYR 66 HA 0.08 0.31 0.98 -0.75 4.56 5.18 2d7nA12 TYR 66 HB2 0.31 0.00 -0.12 -0.04 3.06 3.22 2d7nA12 TYR 66 HB3 0.14 0.12 0.12 -0.04 2.98 3.33 2d7nA12 TYR 66 HD2 0.18 0.02 -0.13 -0.04 7.15 7.18 2d7nA12 TYR 66 HE2 0.00 -0.05 -0.09 -0.04 6.85 6.67 2d7nA12 ASP 67 H -0.21 0.73 0.26 -0.55 8.40 8.63 2d7nA12 ASP 67 HA -0.17 -0.01 0.39 -0.75 4.63 4.08 2d7nA12 ASP 67 HB2 -0.70 -0.11 -0.08 -0.04 2.71 1.78 2d7nA12 ASP 67 HB3 -0.22 0.17 0.10 -0.04 2.70 2.71 2d7nA12 GLY 68 H -0.05 -0.05 -0.43 -0.55 8.43 7.34 2d7nA12 GLY 68 HA2 -0.04 -0.04 0.21 -0.51 4.01 3.63 2d7nA12 GLY 68 HA3 -0.03 0.15 0.59 -0.51 4.01 4.22 2d7nA12 ASN 69 H 0.00 -0.19 -0.12 -0.55 8.53 7.67 2d7nA12 ASN 69 HA 0.03 0.07 0.57 -0.75 4.76 4.68 2d7nA12 ASN 69 HB2 0.16 0.18 -0.04 -0.04 2.88 3.14 2d7nA12 ASN 69 HB3 0.09 0.01 -0.09 -0.04 2.79 2.76 2d7nA12 ASN 69 HD21 0.08 0.06 -0.28 -0.04 7.03 6.85 2d7nA12 ASN 69 HD22 0.05 -0.04 -0.09 -0.04 7.74 7.61 2d7nA12 HIS 70 H 0.09 0.16 0.07 -0.55 8.41 8.18 2d7nA12 HIS 70 HA -0.01 0.08 0.49 -0.75 4.63 4.43 2d7nA12 HIS 70 HB2 -0.01 -0.07 0.20 -0.04 3.26 3.34 2d7nA12 HIS 70 HB3 -0.03 0.20 0.10 -0.04 3.20 3.42 2d7nA12 HIS 70 HD2 -0.02 0.05 -0.13 -0.04 6.97 6.83 2d7nA12 HIS 70 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 2d7nA12 ILE 71 H -0.02 0.04 0.18 -0.55 8.25 7.90 2d7nA12 ILE 71 HA -0.39 0.09 0.27 -0.75 4.18 3.40 2d7nA12 ILE 71 HB -0.72 0.08 -0.10 -0.04 1.89 1.10 2d7nA12 ILE 71 HG12 -0.02 -0.01 -0.22 -0.04 1.49 1.19 2d7nA12 ILE 71 HG13 -0.10 -0.11 -0.36 -0.04 1.21 0.60 2d7nA12 ILE 71 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 2d7nA12 ILE 71 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 2d7nA12 PRO 72 HA -0.11 0.09 0.47 -0.51 4.44 4.38 2d7nA12 PRO 72 HB2 -0.11 0.04 0.17 -0.04 2.28 2.34 2d7nA12 PRO 72 HB3 -0.12 0.02 0.13 -0.04 2.02 2.01 2d7nA12 PRO 72 HG2 -0.37 0.06 0.13 -0.04 2.03 1.81 2d7nA12 PRO 72 HG3 -0.26 0.02 0.11 -0.04 2.03 1.86 2d7nA12 PRO 72 HD2 -1.48 0.04 0.11 -0.04 3.68 2.32 2d7nA12 PRO 72 HD3 -0.56 0.14 0.14 -0.04 3.65 3.33 2d7nA12 GLY 73 H -0.06 0.32 0.33 -0.55 8.43 8.47 2d7nA12 GLY 73 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 2d7nA12 GLY 73 HA3 -0.04 0.13 0.66 -0.51 4.01 4.25 2d7nA12 SER 74 H -0.03 0.37 0.13 -0.55 8.46 8.38 2d7nA12 SER 74 HA 0.02 0.14 0.62 -0.75 4.49 4.52 2d7nA12 SER 74 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.89 2d7nA12 SER 74 HB3 0.03 0.06 -0.02 -0.04 3.93 3.96 2d7nA12 PRO 75 HA 0.05 -0.00 0.64 -0.51 4.44 4.61 2d7nA12 PRO 75 HB2 0.03 0.02 -0.03 -0.04 2.28 2.25 2d7nA12 PRO 75 HB3 0.05 -0.08 0.07 -0.04 2.02 2.02 2d7nA12 PRO 75 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 2d7nA12 PRO 75 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 2d7nA12 PRO 75 HD2 -0.13 0.11 0.32 -0.04 3.68 3.93 2d7nA12 PRO 75 HD3 -0.21 0.05 0.23 -0.04 3.65 3.68 2d7nA12 LEU 76 H 0.03 0.57 0.41 -0.55 8.37 8.83 2d7nA12 LEU 76 HA 0.06 0.18 1.03 -0.75 4.35 4.87 2d7nA12 LEU 76 HB2 0.10 0.04 0.07 -0.04 1.64 1.81 2d7nA12 LEU 76 HB3 0.05 0.28 0.06 -0.04 1.64 1.99 2d7nA12 LEU 76 HG -0.02 -0.06 0.14 -0.04 1.64 1.65 2d7nA12 LEU 76 HD13 -0.03 -0.01 -0.26 -0.04 0.93 0.58 2d7nA12 LEU 76 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.78 2d7nA12 GLN 77 H 0.11 0.15 0.20 -0.55 8.47 8.39 2d7nA12 GLN 77 HA 0.21 0.26 0.91 -0.75 4.36 4.98 2d7nA12 GLN 77 HB2 0.10 -0.01 0.14 -0.04 2.15 2.33 2d7nA12 GLN 77 HB3 0.10 -0.02 0.03 -0.04 2.02 2.09 2d7nA12 GLN 77 HG2 0.06 -0.03 -0.11 -0.04 2.40 2.28 2d7nA12 GLN 77 HG3 0.04 -0.00 -0.00 -0.04 2.39 2.39 2d7nA12 GLN 77 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.88 2d7nA12 GLN 77 HE22 -0.00 -0.00 -0.09 -0.04 7.69 7.55 2d7nA12 PHE 78 H 0.11 0.37 0.27 -0.55 8.34 8.54 2d7nA12 PHE 78 HA 0.18 0.06 0.62 -0.75 4.62 4.72 2d7nA12 PHE 78 HB2 0.39 0.06 -0.01 -0.04 3.15 3.54 2d7nA12 PHE 78 HB3 0.30 0.10 -0.26 -0.04 3.06 3.17 2d7nA12 PHE 78 HD2 0.08 0.06 -0.18 -0.04 7.28 7.20 2d7nA12 PHE 78 HE2 -0.17 -0.03 -0.29 -0.04 7.38 6.85 2d7nA12 PHE 78 HZ -0.60 -0.05 -0.16 -0.04 7.32 6.47 2d7nA12 TYR 79 H 0.29 0.16 0.15 -0.55 8.29 8.33 2d7nA12 TYR 79 HA -0.04 0.24 0.82 -0.75 4.56 4.82 2d7nA12 TYR 79 HB2 0.02 -0.04 0.00 -0.04 3.06 3.00 2d7nA12 TYR 79 HB3 0.05 0.02 0.02 -0.04 2.98 3.03 2d7nA12 TYR 79 HD2 0.01 -0.04 -0.29 -0.04 7.15 6.80 2d7nA12 TYR 79 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 2d7nA12 VAL 80 H -0.62 0.28 0.27 -0.55 8.24 7.62 2d7nA12 VAL 80 HA 0.07 0.22 0.92 -0.75 4.13 4.59 2d7nA12 VAL 80 HB -0.11 -0.18 0.28 -0.04 2.12 2.06 2d7nA12 VAL 80 HG13 -0.00 0.05 -0.13 -0.04 0.97 0.85 2d7nA12 VAL 80 HG23 -0.11 0.03 -0.12 -0.04 0.95 0.71 2d7nA12 ASP 81 H 0.08 0.28 0.21 -0.55 8.40 8.43 2d7nA12 ASP 81 HA 0.10 0.11 0.89 -0.75 4.63 4.98 2d7nA12 ASP 81 HB2 0.14 0.01 0.03 -0.04 2.71 2.86 2d7nA12 ASP 81 HB3 0.11 0.07 0.05 -0.04 2.70 2.89 2d7nA12 ALA 82 H 0.06 0.06 0.14 -0.55 8.40 8.12 2d7nA12 ALA 82 HA 0.03 0.26 0.48 -0.75 4.34 4.35 2d7nA12 ALA 82 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 2d7nA12 ILE 83 H 0.02 0.49 0.27 -0.55 8.25 8.48 2d7nA12 ILE 83 HA 0.03 0.09 0.70 -0.75 4.18 4.24 2d7nA12 ILE 83 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 2d7nA12 ILE 83 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 2d7nA12 ILE 83 HG13 0.02 0.09 -0.69 -0.04 1.21 0.58 2d7nA12 ILE 83 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 2d7nA12 ILE 83 HD13 0.01 0.01 -0.30 -0.04 0.88 0.55 2d7nA12 ASN 84 H 0.03 0.25 0.10 -0.55 8.53 8.36 2d7nA12 ASN 84 HA 0.02 0.17 0.90 -0.75 4.76 5.09 2d7nA12 ASN 84 HB2 0.02 0.02 -0.04 -0.04 2.88 2.84 2d7nA12 ASN 84 HB3 0.02 -0.00 0.21 -0.04 2.79 2.98 2d7nA12 ASN 84 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 2d7nA12 ASN 84 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.66 2d7nA12 SER 85 H 0.02 0.38 0.05 -0.55 8.46 8.37 2d7nA12 SER 85 HA 0.02 0.07 0.42 -0.75 4.49 4.25 2d7nA12 SER 85 HB2 0.02 -0.05 -0.32 -0.04 3.95 3.56 2d7nA12 SER 85 HB3 0.03 -0.04 -0.09 -0.04 3.93 3.79 2d7nA12 ARG 86 H 0.04 0.20 0.03 -0.55 8.46 8.17 2d7nA12 ARG 86 HA 0.04 0.19 0.88 -0.75 4.34 4.70 2d7nA12 ARG 86 HB2 0.02 0.03 -0.12 -0.04 1.90 1.79 2d7nA12 ARG 86 HB3 0.02 -0.01 0.14 -0.04 1.80 1.91 2d7nA12 ARG 86 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2d7nA12 ARG 86 HG3 0.01 0.01 -0.30 -0.04 1.67 1.35 2d7nA12 ARG 86 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 2d7nA12 ARG 86 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2d7nA12 HIS 87 H 0.11 0.20 -0.01 -0.55 8.41 8.17 2d7nA12 HIS 87 HA 0.00 0.11 0.74 -0.75 4.63 4.73 2d7nA12 HIS 87 HB2 0.00 -0.01 0.01 -0.04 3.26 3.22 2d7nA12 HIS 87 HB3 0.00 -0.00 0.12 -0.04 3.20 3.28 2d7nA12 HIS 87 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 2d7nA12 HIS 87 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 2d7nA12 SER 88 H 0.01 0.21 0.20 -0.55 8.46 8.33 2d7nA12 SER 88 HA -0.17 0.16 0.84 -0.75 4.49 4.57 2d7nA12 SER 88 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.87 2d7nA12 SER 88 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.82 2d7nA12 GLY 89 H -0.14 0.11 0.00 -0.55 8.43 7.86 2d7nA12 GLY 89 HA2 -0.06 0.06 0.30 -0.51 4.01 3.80 2d7nA12 GLY 89 HA3 -0.12 0.11 0.51 -0.51 4.01 4.01 2d7nA12 PRO 90 HA -0.04 0.08 0.43 -0.51 4.44 4.40 2d7nA12 PRO 90 HB2 -0.02 0.05 0.10 -0.04 2.28 2.37 2d7nA12 PRO 90 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2d7nA12 PRO 90 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 2d7nA12 PRO 90 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2d7nA12 PRO 90 HD2 -0.03 0.14 0.12 -0.04 3.68 3.86 2d7nA12 PRO 90 HD3 -0.05 0.05 0.15 -0.04 3.65 3.76 2d7nA12 SER 91 H -0.02 0.31 0.28 -0.55 8.46 8.48 2d7nA12 SER 91 HA -0.01 0.02 0.34 -0.75 4.49 4.09 2d7nA12 SER 91 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2d7nA12 SER 91 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 2d7nA12 SER 92 H -0.01 0.22 0.22 -0.55 8.46 8.35 2d7nA12 SER 92 HA -0.00 0.13 0.83 -0.75 4.49 4.68 2d7nA12 SER 92 HB2 -0.01 0.00 0.02 -0.04 3.95 3.93 2d7nA12 SER 92 HB3 -0.00 -0.02 0.23 -0.04 3.93 4.09 2d7nA12 GLY 93 H -0.00 0.21 -0.09 -0.55 8.43 8.00 2d7nA12 GLY 93 HA2 0.00 0.10 0.19 -0.51 4.01 3.79 2d7nA12 GLY 93 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70