============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 29 1.000 19.157 -19.053 20.230 -99.200 -91.000 PHE 36 1.000 3.434 -20.098 13.080 -99.200 -91.000 HIS 39 0.900 1.575 -11.516 20.410 -99.200 -91.000 TYR 71 0.840 18.097 -13.352 9.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mgqA1 ARG 8 HA -0.00 -0.04 0.14 -0.75 4.34 3.69 1mgqA1 ARG 8 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.88 1mgqA1 ARG 8 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 1mgqA1 ARG 8 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 1mgqA1 ARG 8 HG3 -0.00 0.00 0.04 -0.04 1.67 1.67 1mgqA1 ARG 8 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1mgqA1 ARG 8 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1mgqA1 VAL 9 H -0.00 0.27 0.08 -0.55 8.24 8.03 1mgqA1 VAL 9 HA 0.00 0.18 0.79 -0.75 4.13 4.34 1mgqA1 VAL 9 HB -0.00 0.04 -0.02 -0.04 2.12 2.10 1mgqA1 VAL 9 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 1mgqA1 VAL 9 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.77 1mgqA1 ASN 10 H 0.01 0.12 0.10 -0.55 8.53 8.21 1mgqA1 ASN 10 HA 0.00 0.10 0.58 -0.75 4.76 4.69 1mgqA1 ASN 10 HB2 0.01 0.10 0.14 -0.04 2.88 3.08 1mgqA1 ASN 10 HB3 0.01 -0.04 0.15 -0.04 2.79 2.86 1mgqA1 ASN 10 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 1mgqA1 ASN 10 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 1mgqA1 VAL 11 H 0.00 0.17 0.16 -0.55 8.24 8.02 1mgqA1 VAL 11 HA -0.00 0.15 0.24 -0.75 4.13 3.76 1mgqA1 VAL 11 HB -0.00 0.03 0.13 -0.04 2.12 2.24 1mgqA1 VAL 11 HG13 -0.00 0.02 0.08 -0.04 0.97 1.03 1mgqA1 VAL 11 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.86 1mgqA1 GLN 12 H 0.00 -0.04 -0.58 -0.55 8.47 7.31 1mgqA1 GLN 12 HA 0.00 0.27 0.93 -0.75 4.36 4.80 1mgqA1 GLN 12 HB2 0.00 -0.03 -0.03 -0.04 2.15 2.06 1mgqA1 GLN 12 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1mgqA1 GLN 12 HG2 0.00 0.08 -0.09 -0.04 2.40 2.35 1mgqA1 GLN 12 HG3 0.00 -0.10 -0.16 -0.04 2.39 2.10 1mgqA1 GLN 12 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1mgqA1 GLN 12 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1mgqA1 ARG 13 H 0.00 0.48 -0.22 -0.55 8.46 8.17 1mgqA1 ARG 13 HA 0.01 0.23 0.90 -0.75 4.34 4.72 1mgqA1 ARG 13 HB2 0.01 -0.03 0.23 -0.04 1.90 2.07 1mgqA1 ARG 13 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1mgqA1 ARG 13 HG2 0.01 0.12 -0.18 -0.04 1.67 1.59 1mgqA1 ARG 13 HG3 0.01 -0.17 -0.28 -0.04 1.67 1.19 1mgqA1 ARG 13 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 1mgqA1 ARG 13 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1mgqA1 PRO 14 HA -0.00 0.12 0.33 -0.51 4.44 4.37 1mgqA1 PRO 14 HB2 0.00 0.06 -0.08 -0.04 2.28 2.21 1mgqA1 PRO 14 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 1mgqA1 PRO 14 HG2 0.01 -0.00 0.02 -0.04 2.03 2.02 1mgqA1 PRO 14 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1mgqA1 PRO 14 HD2 0.01 0.09 0.08 -0.04 3.68 3.83 1mgqA1 PRO 14 HD3 0.01 0.22 -0.26 -0.04 3.65 3.58 1mgqA1 LEU 15 H 0.01 0.16 -0.17 -0.55 8.37 7.83 1mgqA1 LEU 15 HA -0.03 0.15 0.62 -0.75 4.35 4.34 1mgqA1 LEU 15 HB2 0.06 0.00 -0.03 -0.04 1.64 1.63 1mgqA1 LEU 15 HB3 0.07 0.01 0.06 -0.04 1.64 1.74 1mgqA1 LEU 15 HG 0.02 -0.02 0.04 -0.04 1.64 1.64 1mgqA1 LEU 15 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1mgqA1 LEU 15 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1mgqA1 ASP 16 H 0.02 0.46 -0.26 -0.55 8.40 8.07 1mgqA1 ASP 16 HA 0.06 -0.00 0.58 -0.75 4.63 4.51 1mgqA1 ASP 16 HB2 0.01 0.17 0.16 -0.04 2.71 3.01 1mgqA1 ASP 16 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1mgqA1 ALA 17 H -0.03 0.50 -0.42 -0.55 8.40 7.89 1mgqA1 ALA 17 HA -0.04 0.08 0.40 -0.75 4.34 4.03 1mgqA1 ALA 17 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 1mgqA1 LEU 18 H -0.20 0.48 -0.39 -0.55 8.37 7.71 1mgqA1 LEU 18 HA -0.31 0.11 0.40 -0.75 4.35 3.80 1mgqA1 LEU 18 HB2 -1.25 0.10 0.06 -0.04 1.64 0.51 1mgqA1 LEU 18 HB3 -1.62 -0.04 -0.10 -0.04 1.64 -0.16 1mgqA1 LEU 18 HG -0.27 -0.00 0.00 -0.04 1.64 1.33 1mgqA1 LEU 18 HD13 -0.26 -0.01 -0.02 -0.04 0.93 0.60 1mgqA1 LEU 18 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.53 1mgqA1 GLY 19 H -0.10 0.17 -0.12 -0.55 8.43 7.83 1mgqA1 GLY 19 HA2 0.28 0.02 0.36 -0.51 4.01 4.16 1mgqA1 GLY 19 HA3 0.15 0.02 0.29 -0.51 4.01 3.97 1mgqA1 ASN 20 H -0.03 0.37 -0.39 -0.55 8.53 7.93 1mgqA1 ASN 20 HA 0.01 0.03 0.31 -0.75 4.76 4.36 1mgqA1 ASN 20 HB2 -0.02 0.11 0.06 -0.04 2.88 2.98 1mgqA1 ASN 20 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1mgqA1 ASN 20 HD21 -0.00 0.42 0.01 -0.04 7.03 7.41 1mgqA1 ASN 20 HD22 -0.01 -0.09 -0.07 -0.04 7.74 7.53 1mgqA1 SER 21 H -0.06 0.30 -0.66 -0.55 8.46 7.50 1mgqA1 SER 21 HA -0.01 0.13 0.61 -0.75 4.49 4.46 1mgqA1 SER 21 HB2 -0.08 0.05 0.01 -0.04 3.95 3.89 1mgqA1 SER 21 HB3 -0.03 -0.08 -0.01 -0.04 3.93 3.77 1mgqA1 LEU 22 H 0.03 0.31 -0.26 -0.55 8.37 7.90 1mgqA1 LEU 22 HA 0.07 -0.05 0.41 -0.75 4.35 4.02 1mgqA1 LEU 22 HB2 0.07 0.11 0.09 -0.04 1.64 1.86 1mgqA1 LEU 22 HB3 0.07 -0.02 -0.10 -0.04 1.64 1.55 1mgqA1 LEU 22 HG 0.27 0.05 0.02 -0.04 1.64 1.93 1mgqA1 LEU 22 HD13 0.14 -0.01 0.01 -0.04 0.93 1.03 1mgqA1 LEU 22 HD23 0.23 -0.02 -0.21 -0.04 0.89 0.84 1mgqA1 ASN 23 H 0.04 0.69 0.35 -0.55 8.53 9.06 1mgqA1 ASN 23 HA 0.02 -0.02 0.34 -0.75 4.76 4.36 1mgqA1 ASN 23 HB2 0.02 0.23 0.17 -0.04 2.88 3.26 1mgqA1 ASN 23 HB3 0.02 -0.10 0.23 -0.04 2.79 2.90 1mgqA1 ASN 23 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.90 1mgqA1 ASN 23 HD22 0.02 0.07 -0.13 -0.04 7.74 7.67 1mgqA1 SER 24 H 0.02 0.39 -0.01 -0.55 8.46 8.31 1mgqA1 SER 24 HA 0.01 0.12 0.88 -0.75 4.49 4.75 1mgqA1 SER 24 HB2 0.01 0.18 -0.04 -0.04 3.95 4.05 1mgqA1 SER 24 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 1mgqA1 PRO 25 HA 0.02 0.16 0.50 -0.51 4.44 4.60 1mgqA1 PRO 25 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1mgqA1 PRO 25 HB3 0.02 0.01 0.04 -0.04 2.02 2.04 1mgqA1 PRO 25 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1mgqA1 PRO 25 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1mgqA1 PRO 25 HD2 0.01 0.10 0.23 -0.04 3.68 3.97 1mgqA1 PRO 25 HD3 0.01 0.15 0.25 -0.04 3.65 4.02 1mgqA1 VAL 26 H 0.02 0.60 0.50 -0.55 8.24 8.81 1mgqA1 VAL 26 HA 0.02 0.18 1.05 -0.75 4.13 4.63 1mgqA1 VAL 26 HB 0.02 0.02 0.07 -0.04 2.12 2.18 1mgqA1 VAL 26 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.72 1mgqA1 VAL 26 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1mgqA1 ILE 27 H 0.05 0.77 0.42 -0.55 8.25 8.94 1mgqA1 ILE 27 HA 0.05 0.23 1.06 -0.75 4.18 4.76 1mgqA1 ILE 27 HB 0.10 -0.01 0.16 -0.04 1.89 2.11 1mgqA1 ILE 27 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.45 1mgqA1 ILE 27 HG13 0.04 -0.02 -0.25 -0.04 1.21 0.94 1mgqA1 ILE 27 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.77 1mgqA1 ILE 27 HD13 0.05 0.00 -0.08 -0.04 0.88 0.81 1mgqA1 ILE 28 H 0.06 0.83 0.37 -0.55 8.25 8.96 1mgqA1 ILE 28 HA -0.01 0.24 1.07 -0.75 4.18 4.72 1mgqA1 ILE 28 HB 0.13 -0.10 0.11 -0.04 1.89 1.99 1mgqA1 ILE 28 HG12 0.05 0.02 -0.25 -0.04 1.49 1.27 1mgqA1 ILE 28 HG13 0.02 -0.04 -0.16 -0.04 1.21 0.98 1mgqA1 ILE 28 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 1mgqA1 ILE 28 HD13 0.01 0.03 -0.17 -0.04 0.88 0.71 1mgqA1 LYS 29 H -0.31 0.66 0.35 -0.55 8.42 8.58 1mgqA1 LYS 29 HA -0.19 0.24 1.09 -0.75 4.32 4.70 1mgqA1 LYS 29 HB2 -1.19 0.00 0.03 -0.04 1.87 0.67 1mgqA1 LYS 29 HB3 -1.04 -0.17 0.23 -0.04 1.79 0.77 1mgqA1 LYS 29 HG2 -0.34 -0.05 -0.04 -0.04 1.46 0.99 1mgqA1 LYS 29 HG3 -0.23 0.04 -0.13 -0.04 1.46 1.09 1mgqA1 LYS 29 HD2 -0.14 0.30 -0.09 -0.04 1.69 1.72 1mgqA1 LYS 29 HD3 -0.19 -0.06 -0.02 -0.04 1.68 1.37 1mgqA1 LYS 29 HE2 -0.06 0.09 -0.18 -0.04 2.99 2.80 1mgqA1 LYS 29 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.82 1mgqA1 LEU 30 H -0.05 0.97 0.31 -0.55 8.37 9.06 1mgqA1 LEU 30 HA -0.02 0.14 1.27 -0.75 4.35 4.98 1mgqA1 LEU 30 HB2 0.08 -0.04 -0.01 -0.04 1.64 1.62 1mgqA1 LEU 30 HB3 0.05 0.05 0.13 -0.04 1.64 1.83 1mgqA1 LEU 30 HG 0.24 -0.00 -0.24 -0.04 1.64 1.59 1mgqA1 LEU 30 HD13 0.22 -0.02 -0.10 -0.04 0.93 0.98 1mgqA1 LEU 30 HD23 0.03 -0.01 -0.31 -0.04 0.89 0.55 1mgqA1 LYS 31 H 0.00 0.73 0.29 -0.55 8.42 8.89 1mgqA1 LYS 31 HA -0.00 -0.02 0.53 -0.75 4.32 4.08 1mgqA1 LYS 31 HB2 0.01 -0.01 0.16 -0.04 1.87 2.00 1mgqA1 LYS 31 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 1mgqA1 LYS 31 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1mgqA1 LYS 31 HG3 0.01 0.22 -0.01 -0.04 1.46 1.63 1mgqA1 LYS 31 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 1mgqA1 LYS 31 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 1mgqA1 LYS 31 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 1mgqA1 LYS 31 HE3 0.01 0.12 -0.02 -0.04 2.99 3.06 1mgqA1 GLY 32 H -0.00 0.14 0.24 -0.55 8.43 8.26 1mgqA1 GLY 32 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1mgqA1 GLY 32 HA3 -0.00 0.12 0.51 -0.51 4.01 4.13 1mgqA1 ASP 33 H -0.02 0.17 -0.05 -0.55 8.40 7.95 1mgqA1 ASP 33 HA -0.04 0.04 0.30 -0.75 4.63 4.18 1mgqA1 ASP 33 HB2 -0.01 -0.10 -0.31 -0.04 2.71 2.24 1mgqA1 ASP 33 HB3 -0.03 0.16 0.02 -0.04 2.70 2.82 1mgqA1 ARG 34 H -0.03 0.20 -0.42 -0.55 8.46 7.65 1mgqA1 ARG 34 HA -0.14 0.15 0.75 -0.75 4.34 4.35 1mgqA1 ARG 34 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 1mgqA1 ARG 34 HB3 -0.21 -0.02 -0.03 -0.04 1.80 1.51 1mgqA1 ARG 34 HG2 -0.08 0.03 -0.02 -0.04 1.67 1.56 1mgqA1 ARG 34 HG3 -0.02 0.09 -0.08 -0.04 1.67 1.62 1mgqA1 ARG 34 HD2 0.11 -0.03 -0.04 -0.04 3.22 3.22 1mgqA1 ARG 34 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1mgqA1 GLU 35 H -0.30 0.35 0.32 -0.55 8.60 8.42 1mgqA1 GLU 35 HA -0.13 0.32 1.15 -0.75 4.29 4.88 1mgqA1 GLU 35 HB2 -0.10 0.01 -0.06 -0.04 2.09 1.90 1mgqA1 GLU 35 HB3 -0.13 -0.01 0.14 -0.04 1.99 1.95 1mgqA1 GLU 35 HG2 -0.06 -0.04 -0.25 -0.04 2.34 1.94 1mgqA1 GLU 35 HG3 -0.06 0.11 -0.02 -0.04 2.34 2.33 1mgqA1 PHE 36 H 0.08 0.72 0.38 -0.55 8.34 8.96 1mgqA1 PHE 36 HA -0.01 0.30 1.19 -0.75 4.62 5.35 1mgqA1 PHE 36 HB2 -0.02 -0.03 0.06 -0.04 3.15 3.12 1mgqA1 PHE 36 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.97 1mgqA1 PHE 36 HD2 -0.02 0.05 -0.21 -0.04 7.28 7.05 1mgqA1 PHE 36 HE2 -0.02 -0.00 -0.16 -0.04 7.38 7.16 1mgqA1 PHE 36 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 1mgqA1 ARG 37 H 0.11 0.63 0.41 -0.55 8.46 9.06 1mgqA1 ARG 37 HA 0.06 0.37 1.07 -0.75 4.34 5.09 1mgqA1 ARG 37 HB2 0.03 -0.07 0.13 -0.04 1.90 1.96 1mgqA1 ARG 37 HB3 0.03 0.07 0.12 -0.04 1.80 1.98 1mgqA1 ARG 37 HG2 0.03 0.09 -0.01 -0.04 1.67 1.74 1mgqA1 ARG 37 HG3 0.01 -0.11 -0.30 -0.04 1.67 1.23 1mgqA1 ARG 37 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 1mgqA1 ARG 37 HD3 0.02 0.05 -0.05 -0.04 3.22 3.19 1mgqA1 GLY 38 H 0.04 0.51 0.33 -0.55 8.43 8.77 1mgqA1 GLY 38 HA2 0.03 0.17 0.29 -0.51 4.01 3.99 1mgqA1 GLY 38 HA3 0.04 0.01 0.35 -0.51 4.01 3.89 1mgqA1 VAL 39 H 0.02 0.63 0.22 -0.55 8.24 8.56 1mgqA1 VAL 39 HA 0.02 0.26 0.62 -0.75 4.13 4.27 1mgqA1 VAL 39 HB 0.02 -0.12 0.06 -0.04 2.12 2.04 1mgqA1 VAL 39 HG13 0.02 0.03 -0.36 -0.04 0.97 0.62 1mgqA1 VAL 39 HG23 0.02 0.01 -0.14 -0.04 0.95 0.79 1mgqA1 LEU 40 H 0.02 0.68 0.31 -0.55 8.37 8.83 1mgqA1 LEU 40 HA 0.03 0.09 0.62 -0.75 4.35 4.34 1mgqA1 LEU 40 HB2 0.01 0.01 0.06 -0.04 1.64 1.67 1mgqA1 LEU 40 HB3 0.02 0.17 0.15 -0.04 1.64 1.94 1mgqA1 LEU 40 HG 0.10 -0.09 -0.29 -0.04 1.64 1.32 1mgqA1 LEU 40 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 1mgqA1 LEU 40 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.50 1mgqA1 LYS 41 H 0.05 0.70 0.47 -0.55 8.42 9.08 1mgqA1 LYS 41 HA 0.04 0.18 1.07 -0.75 4.32 4.86 1mgqA1 LYS 41 HB2 0.03 0.01 -0.00 -0.04 1.87 1.86 1mgqA1 LYS 41 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 1mgqA1 LYS 41 HG2 0.02 -0.00 -0.17 -0.04 1.46 1.26 1mgqA1 LYS 41 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.28 1mgqA1 LYS 41 HD2 0.03 0.14 -0.40 -0.04 1.69 1.41 1mgqA1 LYS 41 HD3 0.02 -0.05 -0.14 -0.04 1.68 1.46 1mgqA1 LYS 41 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1mgqA1 LYS 41 HE3 0.02 0.03 0.07 -0.04 2.99 3.06 1mgqA1 SER 42 H 0.09 0.29 0.35 -0.55 8.46 8.64 1mgqA1 SER 42 HA 0.07 0.14 0.46 -0.75 4.49 4.41 1mgqA1 SER 42 HB2 -0.04 0.00 0.10 -0.04 3.95 3.98 1mgqA1 SER 42 HB3 0.00 0.17 -0.11 -0.04 3.93 3.95 1mgqA1 PHE 43 H -0.21 0.38 0.23 -0.55 8.34 8.17 1mgqA1 PHE 43 HA 0.00 0.29 0.68 -0.75 4.62 4.83 1mgqA1 PHE 43 HB2 0.00 0.04 0.10 -0.04 3.15 3.25 1mgqA1 PHE 43 HB3 0.00 0.07 -0.12 -0.04 3.06 2.98 1mgqA1 PHE 43 HD2 -0.00 0.03 -0.28 -0.04 7.28 6.98 1mgqA1 PHE 43 HE2 -0.00 0.03 -0.19 -0.04 7.38 7.18 1mgqA1 PHE 43 HZ -0.00 -0.04 -0.09 -0.04 7.32 7.15 1mgqA1 ASP 44 H 0.14 0.34 0.24 -0.55 8.40 8.57 1mgqA1 ASP 44 HA -0.17 0.22 0.72 -0.75 4.63 4.65 1mgqA1 ASP 44 HB2 -0.05 -0.03 0.21 -0.04 2.71 2.79 1mgqA1 ASP 44 HB3 -0.04 0.11 -0.01 -0.04 2.70 2.72 1mgqA1 LEU 45 H -0.13 0.20 0.16 -0.55 8.37 8.06 1mgqA1 LEU 45 HA 0.02 0.12 0.41 -0.75 4.35 4.16 1mgqA1 LEU 45 HB2 -0.08 0.05 0.13 -0.04 1.64 1.70 1mgqA1 LEU 45 HB3 -0.09 0.02 0.14 -0.04 1.64 1.67 1mgqA1 LEU 45 HG -0.38 0.04 -0.15 -0.04 1.64 1.12 1mgqA1 LEU 45 HD13 -0.11 0.02 0.02 -0.04 0.93 0.81 1mgqA1 LEU 45 HD23 -0.45 -0.06 0.08 -0.04 0.89 0.42 1mgqA1 HIS 46 H -0.13 -0.01 -0.36 -0.55 8.41 7.36 1mgqA1 HIS 46 HA 0.03 0.22 0.58 -0.75 4.63 4.70 1mgqA1 HIS 46 HB2 0.02 -0.15 0.04 -0.04 3.26 3.13 1mgqA1 HIS 46 HB3 0.02 0.02 0.14 -0.04 3.20 3.34 1mgqA1 HIS 46 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1mgqA1 HIS 46 HE1 0.01 0.05 -0.02 -0.04 7.75 7.74 1mgqA1 MET 47 H 0.12 0.49 -0.45 -0.55 8.47 8.09 1mgqA1 MET 47 HA 0.13 0.11 0.29 -0.75 4.52 4.30 1mgqA1 MET 47 HB2 0.06 0.17 0.25 -0.04 2.15 2.59 1mgqA1 MET 47 HB3 0.04 -0.02 0.18 -0.04 2.03 2.19 1mgqA1 MET 47 HG2 0.05 -0.02 -0.01 -0.04 2.63 2.61 1mgqA1 MET 47 HG3 0.06 0.04 -0.26 -0.04 2.56 2.36 1mgqA1 MET 47 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 1mgqA1 ASN 48 H 0.14 -0.09 -0.30 -0.55 8.53 7.73 1mgqA1 ASN 48 HA 0.04 0.20 0.76 -0.75 4.76 5.01 1mgqA1 ASN 48 HB2 0.08 -0.09 0.02 -0.04 2.88 2.85 1mgqA1 ASN 48 HB3 0.03 0.11 -0.03 -0.04 2.79 2.86 1mgqA1 ASN 48 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1mgqA1 ASN 48 HD22 0.12 -0.01 0.01 -0.04 7.74 7.82 1mgqA1 LEU 49 H 0.02 0.55 0.29 -0.55 8.37 8.68 1mgqA1 LEU 49 HA 0.09 0.15 0.87 -0.75 4.35 4.70 1mgqA1 LEU 49 HB2 0.07 0.07 0.11 -0.04 1.64 1.86 1mgqA1 LEU 49 HB3 0.11 0.01 -0.25 -0.04 1.64 1.47 1mgqA1 LEU 49 HG 0.01 0.03 -0.05 -0.04 1.64 1.59 1mgqA1 LEU 49 HD13 -0.01 -0.02 -0.34 -0.04 0.93 0.52 1mgqA1 LEU 49 HD23 0.00 0.02 -0.12 -0.04 0.89 0.75 1mgqA1 VAL 50 H 0.06 0.47 0.30 -0.55 8.24 8.51 1mgqA1 VAL 50 HA -0.01 0.37 1.25 -0.75 4.13 4.99 1mgqA1 VAL 50 HB 0.02 -0.10 0.10 -0.04 2.12 2.10 1mgqA1 VAL 50 HG13 -0.00 0.00 -0.23 -0.04 0.97 0.70 1mgqA1 VAL 50 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.74 1mgqA1 LEU 51 H -0.03 0.60 0.33 -0.55 8.37 8.72 1mgqA1 LEU 51 HA 0.01 0.38 1.03 -0.75 4.35 5.02 1mgqA1 LEU 51 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.50 1mgqA1 LEU 51 HB3 0.01 0.02 -0.12 -0.04 1.64 1.51 1mgqA1 LEU 51 HG -0.03 -0.04 -0.27 -0.04 1.64 1.25 1mgqA1 LEU 51 HD13 0.02 -0.01 -0.33 -0.04 0.93 0.58 1mgqA1 LEU 51 HD23 0.01 0.03 -0.38 -0.04 0.89 0.51 1mgqA1 ASN 52 H 0.01 0.59 0.26 -0.55 8.53 8.85 1mgqA1 ASN 52 HA 0.01 0.14 0.75 -0.75 4.76 4.90 1mgqA1 ASN 52 HB2 0.01 0.07 0.06 -0.04 2.88 2.97 1mgqA1 ASN 52 HB3 0.01 -0.02 0.02 -0.04 2.79 2.75 1mgqA1 ASN 52 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 1mgqA1 ASN 52 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1mgqA1 ASP 53 H 0.01 0.07 -0.04 -0.55 8.40 7.89 1mgqA1 ASP 53 HA 0.02 -0.03 0.36 -0.75 4.63 4.22 1mgqA1 ASP 53 HB2 0.02 0.10 0.05 -0.04 2.71 2.84 1mgqA1 ASP 53 HB3 0.02 0.03 0.21 -0.04 2.70 2.92 1mgqA1 ALA 54 H 0.02 0.54 -0.09 -0.55 8.40 8.33 1mgqA1 ALA 54 HA 0.06 0.40 0.88 -0.75 4.34 4.92 1mgqA1 ALA 54 HB3 0.06 -0.02 -0.11 -0.04 1.41 1.30 1mgqA1 GLU 55 H 0.10 0.73 0.49 -0.55 8.60 9.37 1mgqA1 GLU 55 HA 0.07 0.20 1.05 -0.75 4.29 4.85 1mgqA1 GLU 55 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 1mgqA1 GLU 55 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1mgqA1 GLU 55 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 1mgqA1 GLU 55 HG3 0.04 0.10 -0.32 -0.04 2.34 2.11 1mgqA1 GLU 56 H 0.02 0.60 0.38 -0.55 8.60 9.06 1mgqA1 GLU 56 HA -0.29 0.31 1.28 -0.75 4.29 4.83 1mgqA1 GLU 56 HB2 -0.09 -0.02 0.03 -0.04 2.09 1.96 1mgqA1 GLU 56 HB3 -0.07 -0.10 0.15 -0.04 1.99 1.92 1mgqA1 GLU 56 HG2 -0.25 -0.02 -0.27 -0.04 2.34 1.76 1mgqA1 GLU 56 HG3 -0.79 0.15 0.11 -0.04 2.34 1.77 1mgqA1 LEU 57 H -0.24 0.82 0.36 -0.55 8.37 8.76 1mgqA1 LEU 57 HA -0.07 0.32 0.96 -0.75 4.35 4.80 1mgqA1 LEU 57 HB2 -0.09 0.03 -0.02 -0.04 1.64 1.53 1mgqA1 LEU 57 HB3 -0.06 -0.12 -0.14 -0.04 1.64 1.28 1mgqA1 LEU 57 HG -0.04 0.02 -0.44 -0.04 1.64 1.14 1mgqA1 LEU 57 HD13 -0.02 0.00 -0.28 -0.04 0.93 0.59 1mgqA1 LEU 57 HD23 -0.02 -0.02 -0.25 -0.04 0.89 0.56 1mgqA1 GLU 58 H -0.06 0.77 0.31 -0.55 8.60 9.08 1mgqA1 GLU 58 HA -0.06 0.11 0.61 -0.75 4.29 4.19 1mgqA1 GLU 58 HB2 -0.05 0.01 0.07 -0.04 2.09 2.07 1mgqA1 GLU 58 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 1mgqA1 GLU 58 HG2 -0.07 0.04 0.20 -0.04 2.34 2.47 1mgqA1 GLU 58 HG3 -0.10 0.04 -0.02 -0.04 2.34 2.22 1mgqA1 ASP 59 H -0.03 0.19 0.12 -0.55 8.40 8.12 1mgqA1 ASP 59 HA -0.02 0.04 0.33 -0.75 4.63 4.23 1mgqA1 ASP 59 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.62 1mgqA1 ASP 59 HB3 -0.02 0.16 -0.11 -0.04 2.70 2.69 1mgqA1 GLY 60 H -0.02 0.03 -0.20 -0.55 8.43 7.69 1mgqA1 GLY 60 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 1mgqA1 GLY 60 HA3 -0.01 0.08 0.35 -0.51 4.01 3.91 1mgqA1 GLU 61 H -0.03 0.15 -0.34 -0.55 8.60 7.85 1mgqA1 GLU 61 HA -0.01 0.13 0.78 -0.75 4.29 4.44 1mgqA1 GLU 61 HB2 -0.01 0.10 -0.28 -0.04 2.09 1.86 1mgqA1 GLU 61 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.92 1mgqA1 GLU 61 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.26 1mgqA1 GLU 61 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 1mgqA1 VAL 62 H -0.01 0.16 0.11 -0.55 8.24 7.95 1mgqA1 VAL 62 HA -0.03 0.31 0.58 -0.75 4.13 4.25 1mgqA1 VAL 62 HB -0.00 0.00 0.17 -0.04 2.12 2.25 1mgqA1 VAL 62 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.80 1mgqA1 VAL 62 HG23 -0.00 0.00 -0.00 -0.04 0.95 0.91 1mgqA1 THR 63 H -0.04 0.57 0.43 -0.55 8.28 8.68 1mgqA1 THR 63 HA -0.02 0.15 0.75 -0.75 4.39 4.52 1mgqA1 THR 63 HB -0.02 -0.03 0.12 -0.04 4.32 4.34 1mgqA1 THR 63 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 1mgqA1 ARG 64 H -0.01 0.20 0.01 -0.55 8.46 8.10 1mgqA1 ARG 64 HA 0.01 0.11 0.65 -0.75 4.34 4.36 1mgqA1 ARG 64 HB2 0.01 0.11 -0.50 -0.04 1.90 1.49 1mgqA1 ARG 64 HB3 0.04 -0.11 -0.07 -0.04 1.80 1.62 1mgqA1 ARG 64 HG2 0.04 0.08 -0.25 -0.04 1.67 1.50 1mgqA1 ARG 64 HG3 0.03 0.04 0.01 -0.04 1.67 1.71 1mgqA1 ARG 64 HD2 0.06 -0.00 -0.10 -0.04 3.22 3.13 1mgqA1 ARG 64 HD3 0.11 -0.06 -0.18 -0.04 3.22 3.05 1mgqA1 ARG 65 H 0.02 0.22 0.14 -0.55 8.46 8.30 1mgqA1 ARG 65 HA 0.04 0.21 1.02 -0.75 4.34 4.85 1mgqA1 ARG 65 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1mgqA1 ARG 65 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 1mgqA1 ARG 65 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 1mgqA1 ARG 65 HG3 0.02 0.05 0.07 -0.04 1.67 1.77 1mgqA1 ARG 65 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1mgqA1 ARG 65 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.18 1mgqA1 LEU 66 H 0.06 0.76 0.19 -0.55 8.37 8.83 1mgqA1 LEU 66 HA 0.03 0.22 0.81 -0.75 4.35 4.65 1mgqA1 LEU 66 HB2 0.06 0.01 -0.21 -0.04 1.64 1.46 1mgqA1 LEU 66 HB3 0.02 0.03 -0.20 -0.04 1.64 1.45 1mgqA1 LEU 66 HG 0.16 -0.03 -0.32 -0.04 1.64 1.40 1mgqA1 LEU 66 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1mgqA1 LEU 66 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1mgqA1 GLY 67 H 0.03 0.18 0.06 -0.55 8.43 8.15 1mgqA1 GLY 67 HA2 0.01 -0.06 0.37 -0.51 4.01 3.83 1mgqA1 GLY 67 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 1mgqA1 THR 68 H 0.00 0.14 0.24 -0.55 8.28 8.11 1mgqA1 THR 68 HA -0.00 0.20 0.78 -0.75 4.39 4.62 1mgqA1 THR 68 HB -0.00 -0.00 0.18 -0.04 4.32 4.45 1mgqA1 THR 68 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1mgqA1 VAL 69 H -0.03 0.63 0.33 -0.55 8.24 8.63 1mgqA1 VAL 69 HA -0.05 0.13 0.72 -0.75 4.13 4.18 1mgqA1 VAL 69 HB -0.06 0.09 -0.34 -0.04 2.12 1.77 1mgqA1 VAL 69 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.63 1mgqA1 VAL 69 HG23 -0.17 -0.00 -0.18 -0.04 0.95 0.56 1mgqA1 LEU 70 H -0.06 0.20 0.10 -0.55 8.37 8.07 1mgqA1 LEU 70 HA -0.04 0.30 0.96 -0.75 4.35 4.82 1mgqA1 LEU 70 HB2 -0.02 -0.00 0.00 -0.04 1.64 1.58 1mgqA1 LEU 70 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.70 1mgqA1 LEU 70 HG -0.03 -0.04 -0.22 -0.04 1.64 1.31 1mgqA1 LEU 70 HD13 -0.00 0.03 -0.17 -0.04 0.93 0.75 1mgqA1 LEU 70 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1mgqA1 ILE 71 H -0.06 0.70 0.25 -0.55 8.25 8.58 1mgqA1 ILE 71 HA -0.12 0.11 0.79 -0.75 4.18 4.21 1mgqA1 ILE 71 HB -0.08 0.01 0.05 -0.04 1.89 1.83 1mgqA1 ILE 71 HG12 -0.43 0.02 -0.13 -0.04 1.49 0.92 1mgqA1 ILE 71 HG13 -0.25 -0.07 -0.39 -0.04 1.21 0.47 1mgqA1 ILE 71 HG23 -0.08 0.02 -0.23 -0.04 0.93 0.61 1mgqA1 ILE 71 HD13 -0.28 0.00 -0.17 -0.04 0.88 0.39 1mgqA1 ARG 72 H -0.05 0.17 0.09 -0.55 8.46 8.12 1mgqA1 ARG 72 HA -0.01 0.02 0.57 -0.75 4.34 4.17 1mgqA1 ARG 72 HB2 -0.02 0.05 0.14 -0.04 1.90 2.03 1mgqA1 ARG 72 HB3 -0.02 -0.08 -0.01 -0.04 1.80 1.66 1mgqA1 ARG 72 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1mgqA1 ARG 72 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.63 1mgqA1 ARG 72 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.16 1mgqA1 ARG 72 HD3 -0.02 0.04 0.00 -0.04 3.22 3.20 1mgqA1 GLY 73 H 0.03 0.04 0.02 -0.55 8.43 7.98 1mgqA1 GLY 73 HA2 0.03 0.21 0.18 -0.51 4.01 3.91 1mgqA1 GLY 73 HA3 0.06 0.28 0.08 -0.51 4.01 3.92 1mgqA1 ASP 74 H 0.00 -0.01 -0.31 -0.55 8.40 7.54 1mgqA1 ASP 74 HA 0.02 0.14 0.23 -0.75 4.63 4.26 1mgqA1 ASP 74 HB2 -0.01 -0.05 0.07 -0.04 2.71 2.68 1mgqA1 ASP 74 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.60 1mgqA1 ASN 75 H 0.00 0.27 -0.49 -0.55 8.53 7.77 1mgqA1 ASN 75 HA 0.01 0.12 0.71 -0.75 4.76 4.85 1mgqA1 ASN 75 HB2 0.00 0.10 -0.00 -0.04 2.88 2.94 1mgqA1 ASN 75 HB3 0.02 -0.06 0.14 -0.04 2.79 2.84 1mgqA1 ASN 75 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1mgqA1 ASN 75 HD22 -0.01 0.13 0.04 -0.04 7.74 7.86 1mgqA1 ILE 76 H 0.01 0.56 -0.16 -0.55 8.25 8.10 1mgqA1 ILE 76 HA -0.01 0.04 0.56 -0.75 4.18 4.02 1mgqA1 ILE 76 HB 0.02 0.15 0.13 -0.04 1.89 2.14 1mgqA1 ILE 76 HG12 -0.00 -0.06 -0.14 -0.04 1.49 1.24 1mgqA1 ILE 76 HG13 0.00 0.00 -0.05 -0.04 1.21 1.12 1mgqA1 ILE 76 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.63 1mgqA1 ILE 76 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1mgqA1 VAL 77 H -0.06 0.61 0.42 -0.55 8.24 8.66 1mgqA1 VAL 77 HA 0.03 0.16 0.91 -0.75 4.13 4.47 1mgqA1 VAL 77 HB -0.15 0.02 0.05 -0.04 2.12 1.99 1mgqA1 VAL 77 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.93 1mgqA1 VAL 77 HG23 -0.01 -0.03 -0.22 -0.04 0.95 0.65 1mgqA1 TYR 78 H -0.19 0.34 0.33 -0.55 8.29 8.22 1mgqA1 TYR 78 HA 0.00 0.15 0.62 -0.75 4.56 4.57 1mgqA1 TYR 78 HB2 -0.00 0.04 0.08 -0.04 3.06 3.13 1mgqA1 TYR 78 HB3 0.00 0.10 -0.19 -0.04 2.98 2.85 1mgqA1 TYR 78 HD2 0.00 0.04 -0.36 -0.04 7.15 6.79 1mgqA1 TYR 78 HE2 0.00 0.01 -0.12 -0.04 6.85 6.70 1mgqA1 ILE 79 H 0.15 0.25 0.18 -0.55 8.25 8.29 1mgqA1 ILE 79 HA 0.10 0.33 1.06 -0.75 4.18 4.91 1mgqA1 ILE 79 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 1mgqA1 ILE 79 HG12 0.01 0.02 -0.01 -0.04 1.49 1.46 1mgqA1 ILE 79 HG13 0.02 -0.09 -0.59 -0.04 1.21 0.52 1mgqA1 ILE 79 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 1mgqA1 ILE 79 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.74 1mgqA1 SER 80 H 0.11 0.60 0.36 -0.55 8.46 8.99 1mgqA1 SER 80 HA 0.03 0.16 0.62 -0.75 4.49 4.54 1mgqA1 SER 80 HB2 0.02 0.00 -0.04 -0.04 3.95 3.90 1mgqA1 SER 80 HB3 0.13 -0.07 -0.01 -0.04 3.93 3.94 1mgqA1 PRO 81 HA 0.01 0.29 0.57 -0.51 4.44 4.80 1mgqA1 PRO 81 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1mgqA1 PRO 81 HB3 -0.00 0.13 0.08 -0.04 2.02 2.19 1mgqA1 PRO 81 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1mgqA1 PRO 81 HG3 -0.01 0.10 0.00 -0.04 2.03 2.08 1mgqA1 PRO 81 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1mgqA1 PRO 81 HD3 -0.01 0.14 0.12 -0.04 3.65 3.87